REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w91_1_A DATA FIRST_RESID 173 DATA SEQUENCE TLKPKEIKFN SWEELLKWEP GAREDDAINR GSVVLASRRT GHLVNEKASK DATA SEQUENCE EAKVQALSNT NSKAKDHASV GGEEFKAYAF DYWQYLDSMV FWEGLVPTPD DATA SEQUENCE VIDAGHRNGV PVYGTLFFNW SNSIADQERF AEALKQDADG SFPIARKLVD DATA SEQUENCE MAKYYGYDGY FINQETTGDL VKPLGEKMRQ FMLYSKEYAA KVNHPIKYSW DATA SEQUENCE YDAMTYNYGR YHQDGLGEYN YQFMQPEGDK VPADNFFANF NWDKAKNDYT DATA SEQUENCE IATANWIGRN PYDVFAGLEL QQGGSYKTKV KWNDILDENG KLRLSLGLFA DATA SEQUENCE PDTITSLGKT GEDYHKNEDI FFTGYQGDPT GQKPGDKDWY GIANLVADRT DATA SEQUENCE PAVGNTFTTS FNTGHGKKWF VDGKVSKDSE WNYRSVSGVL PTWRWWQTST DATA SEQUENCE GEKLRAEYDF TDAYNGGNSL KFSGDVAGKT DQDVRLYSTK LEVTEKTKLR DATA SEQUENCE VAHKGGKGSK VYMAFSTTPD YKFDDADAWK ELTLSDNWTN EEFDLSSLAG DATA SEQUENCE KTIYAVKLFF EHEGAVKDYQ FNLGQLTISD NHQEPQSPTS FSVVKQSLKN DATA SEQUENCE AQEAEAVVQF KGNKDADFYE VYEKDGDSWK LLTGSSSTTI YLPKVSRSAS DATA SEQUENCE AQGTTQELKV VAVGKNGVRS EAATTTFDWG MTVKDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 173 T HA 0.000 nan 4.350 nan 0.000 0.228 173 T C 0.000 174.690 174.700 -0.017 0.000 1.109 173 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 173 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 174 L N 1.535 122.754 121.223 -0.007 0.000 2.357 174 L HA 0.389 4.660 4.340 -0.114 0.000 0.211 174 L C 1.319 178.024 176.870 -0.275 0.000 1.075 174 L CA 0.893 55.730 54.840 -0.005 0.000 0.830 174 L CB -0.020 42.146 42.059 0.179 0.000 0.996 174 L HN 0.448 nan 8.230 nan 0.000 0.467 175 K N 2.633 122.782 120.400 -0.417 0.000 2.416 175 K HA 0.098 4.350 4.320 -0.114 0.000 0.283 175 K C -2.291 174.030 176.600 -0.466 0.000 1.037 175 K CA -1.524 54.258 56.287 -0.842 0.000 0.995 175 K CB 0.606 32.857 32.500 -0.415 0.000 0.938 175 K HN -0.087 nan 8.250 nan 0.000 0.475 176 P HA 0.178 nan 4.420 nan 0.000 0.279 176 P C -1.217 175.996 177.300 -0.145 0.000 1.239 176 P CA -0.281 62.704 63.100 -0.192 0.000 0.789 176 P CB 1.151 32.788 31.700 -0.104 0.000 0.933 177 K N 1.598 121.931 120.400 -0.112 0.000 2.443 177 K HA 0.335 4.587 4.320 -0.114 0.000 0.251 177 K C 0.058 176.595 176.600 -0.105 0.000 0.972 177 K CA -0.937 55.272 56.287 -0.130 0.000 0.833 177 K CB 1.947 34.362 32.500 -0.142 0.000 1.317 177 K HN 0.470 nan 8.250 nan 0.000 0.441 178 E N 1.215 121.352 120.200 -0.104 0.000 2.437 178 E HA 0.012 4.293 4.350 -0.114 0.000 0.263 178 E C -0.135 176.394 176.600 -0.119 0.000 1.030 178 E CA 0.298 56.657 56.400 -0.069 0.000 0.934 178 E CB 0.410 30.126 29.700 0.027 0.000 0.943 178 E HN 0.289 nan 8.360 nan 0.000 0.444 179 I N 3.342 123.816 120.570 -0.160 0.000 2.312 179 I HA 0.155 4.257 4.170 -0.114 0.000 0.291 179 I C 0.094 176.043 176.117 -0.280 0.000 1.031 179 I CA 0.022 61.174 61.300 -0.247 0.000 1.293 179 I CB 0.393 38.235 38.000 -0.264 0.000 1.403 179 I HN 0.203 nan 8.210 nan 0.000 0.484 180 K N 6.306 126.466 120.400 -0.400 0.000 2.468 180 K HA 0.579 4.830 4.320 -0.114 0.000 0.252 180 K C -1.422 174.865 176.600 -0.522 0.000 0.932 180 K CA -0.674 55.419 56.287 -0.324 0.000 0.794 180 K CB 2.498 34.906 32.500 -0.152 0.000 1.241 180 K HN 0.198 nan 8.250 nan 0.000 0.428 181 F N 1.382 121.314 119.950 -0.030 0.000 2.458 181 F HA 0.313 4.773 4.527 -0.113 0.000 0.336 181 F C 1.279 177.006 175.800 -0.120 0.000 1.114 181 F CA -0.823 57.151 58.000 -0.043 0.000 0.987 181 F CB 1.222 40.207 39.000 -0.025 0.000 1.130 181 F HN 0.457 nan 8.300 nan 0.000 0.458 182 N N 0.668 119.398 118.700 0.050 0.000 2.422 182 N HA -0.001 4.671 4.740 -0.114 0.000 0.181 182 N C -0.142 175.316 175.510 -0.086 0.000 1.080 182 N CA 0.387 53.416 53.050 -0.035 0.000 0.893 182 N CB 0.350 38.827 38.487 -0.017 0.000 0.973 182 N HN 0.608 nan 8.380 nan 0.000 0.456 183 S N -2.100 113.554 115.700 -0.077 0.000 2.587 183 S HA 0.265 4.667 4.470 -0.114 0.000 0.269 183 S C -0.177 174.347 174.600 -0.126 0.000 1.154 183 S CA -0.988 57.119 58.200 -0.155 0.000 0.824 183 S CB 0.031 63.219 63.200 -0.020 0.000 1.118 183 S HN 0.182 nan 8.310 nan 0.000 0.462 184 W N 0.781 122.114 121.300 0.055 0.000 2.402 184 W HA 0.062 4.656 4.660 -0.110 0.000 0.286 184 W C 2.013 178.547 176.519 0.024 0.000 1.221 184 W CA 0.930 58.290 57.345 0.026 0.000 1.257 184 W CB -0.182 29.299 29.460 0.034 0.000 1.120 184 W HN 0.805 nan 8.180 nan 0.000 0.551 185 E N 0.467 120.811 120.200 0.239 0.000 2.110 185 E HA -0.250 4.032 4.350 -0.114 0.000 0.193 185 E C 1.760 178.455 176.600 0.158 0.000 0.988 185 E CA 1.546 58.046 56.400 0.166 0.000 0.804 185 E CB -0.344 29.429 29.700 0.121 0.000 0.745 185 E HN 0.342 nan 8.360 nan 0.000 0.458 186 E N 0.144 120.446 120.200 0.170 0.000 2.077 186 E HA -0.194 4.087 4.350 -0.114 0.000 0.193 186 E C 1.933 178.676 176.600 0.239 0.000 0.989 186 E CA 0.656 57.197 56.400 0.235 0.000 0.800 186 E CB -0.007 29.878 29.700 0.308 0.000 0.746 186 E HN 0.158 nan 8.360 nan 0.000 0.452 187 L N 0.921 122.176 121.223 0.054 0.000 2.046 187 L HA -0.145 4.126 4.340 -0.114 0.000 0.208 187 L C 2.056 178.944 176.870 0.030 0.000 1.077 187 L CA 1.507 56.182 54.840 -0.276 0.000 0.747 187 L CB -0.358 41.519 42.059 -0.303 0.000 0.896 187 L HN 0.203 nan 8.230 nan 0.000 0.432 188 L N -0.816 120.475 121.223 0.113 0.000 2.265 188 L HA -0.183 4.089 4.340 -0.114 0.000 0.215 188 L C 2.212 179.165 176.870 0.138 0.000 1.117 188 L CA 1.046 55.956 54.840 0.117 0.000 0.782 188 L CB -0.468 41.651 42.059 0.100 0.000 0.914 188 L HN 0.265 nan 8.230 nan 0.000 0.441 189 K N -1.138 119.358 120.400 0.160 0.000 2.426 189 K HA -0.086 4.166 4.320 -0.114 0.000 0.193 189 K C 0.359 177.069 176.600 0.183 0.000 1.028 189 K CA -0.222 56.152 56.287 0.146 0.000 1.047 189 K CB 0.072 32.653 32.500 0.134 0.000 0.821 189 K HN 0.138 nan 8.250 nan 0.000 0.513 190 W N 3.220 124.571 121.300 0.085 0.000 2.257 190 W HA -0.078 4.515 4.660 -0.112 0.000 0.337 190 W C -0.229 176.319 176.519 0.049 0.000 1.321 190 W CA 0.760 58.179 57.345 0.123 0.000 1.267 190 W CB 0.553 30.096 29.460 0.140 0.000 1.187 190 W HN -0.069 nan 8.180 nan 0.000 0.565 191 E N 6.230 125.872 120.200 -0.930 0.000 2.383 191 E HA 0.287 4.569 4.350 -0.114 0.000 0.275 191 E C -2.453 173.128 176.600 -1.698 0.000 0.918 191 E CA -2.167 53.606 56.400 -1.045 0.000 0.764 191 E CB 1.332 30.744 29.700 -0.479 0.000 1.252 191 E HN 0.155 nan 8.360 nan 0.000 0.449 192 P HA 0.095 nan 4.420 nan 0.000 0.268 192 P C 0.773 177.553 177.300 -0.866 0.000 1.204 192 P CA 0.724 62.929 63.100 -1.491 0.000 0.768 192 P CB 0.370 31.440 31.700 -1.050 0.000 0.842 193 G N 2.565 110.957 108.800 -0.679 0.000 2.179 193 G HA2 -0.299 3.592 3.960 -0.114 0.000 0.260 193 G HA3 -0.299 3.592 3.960 -0.114 0.000 0.260 193 G C 0.870 175.678 174.900 -0.154 0.000 0.977 193 G CA 0.262 45.253 45.100 -0.181 0.000 0.641 193 G HN 0.752 nan 8.290 nan 0.000 0.533 194 A N -0.404 122.257 122.820 -0.266 0.000 2.251 194 A HA 0.595 4.846 4.320 -0.114 0.000 0.209 194 A C 1.226 178.770 177.584 -0.066 0.000 1.187 194 A CA 0.656 52.588 52.037 -0.174 0.000 0.823 194 A CB 0.094 18.948 19.000 -0.243 0.000 0.846 194 A HN 0.501 nan 8.150 nan 0.000 0.486 195 R N -0.014 120.487 120.500 0.002 0.000 2.589 195 R HA 0.314 4.586 4.340 -0.114 0.000 0.293 195 R C 0.760 177.100 176.300 0.066 0.000 0.963 195 R CA -0.096 56.042 56.100 0.063 0.000 0.905 195 R CB 1.076 31.463 30.300 0.146 0.000 1.144 195 R HN 0.544 nan 8.270 nan 0.000 0.459 196 E N 1.082 121.308 120.200 0.043 0.000 2.265 196 E HA -0.200 4.081 4.350 -0.114 0.000 0.196 196 E C -0.026 176.601 176.600 0.046 0.000 0.996 196 E CA 1.422 57.842 56.400 0.035 0.000 0.832 196 E CB 0.053 29.763 29.700 0.016 0.000 0.756 196 E HN 0.606 nan 8.360 nan 0.000 0.491 197 D N 0.188 120.624 120.400 0.060 0.000 2.363 197 D HA -0.023 4.549 4.640 -0.114 0.000 0.214 197 D C 0.753 177.136 176.300 0.139 0.000 1.093 197 D CA -0.195 53.843 54.000 0.064 0.000 0.837 197 D CB 0.104 40.913 40.800 0.015 0.000 0.948 197 D HN -0.035 nan 8.370 nan 0.000 0.507 198 D N 1.479 122.002 120.400 0.205 0.000 2.149 198 D HA -0.125 4.447 4.640 -0.114 0.000 0.198 198 D C 2.105 178.559 176.300 0.256 0.000 0.990 198 D CA 1.729 55.944 54.000 0.357 0.000 0.839 198 D CB -0.204 40.843 40.800 0.411 0.000 0.948 198 D HN 0.348 nan 8.370 nan 0.000 0.460 199 A N 0.280 123.189 122.820 0.148 0.000 1.978 199 A HA -0.136 4.116 4.320 -0.114 0.000 0.220 199 A C 2.325 179.948 177.584 0.065 0.000 1.170 199 A CA 0.922 53.006 52.037 0.079 0.000 0.636 199 A CB -0.504 18.518 19.000 0.037 0.000 0.810 199 A HN 0.248 nan 8.150 nan 0.000 0.448 200 I N -1.057 119.564 120.570 0.086 0.000 2.585 200 I HA -0.129 3.973 4.170 -0.114 0.000 0.254 200 I C 1.936 178.117 176.117 0.107 0.000 1.129 200 I CA 0.896 62.247 61.300 0.085 0.000 1.455 200 I CB -0.340 37.707 38.000 0.079 0.000 1.111 200 I HN 0.359 nan 8.210 nan 0.000 0.433 201 N N 0.581 119.367 118.700 0.143 0.000 2.459 201 N HA -0.015 4.656 4.740 -0.114 0.000 0.181 201 N C 0.268 175.917 175.510 0.232 0.000 1.046 201 N CA 0.035 53.170 53.050 0.141 0.000 0.904 201 N CB 0.167 38.719 38.487 0.108 0.000 0.964 201 N HN 0.217 nan 8.380 nan 0.000 0.444 202 R N 1.022 121.679 120.500 0.263 0.000 2.537 202 R HA 0.117 4.389 4.340 -0.114 0.000 0.280 202 R C 0.654 177.021 176.300 0.112 0.000 1.058 202 R CA -0.336 55.882 56.100 0.197 0.000 1.057 202 R CB 0.431 30.684 30.300 -0.079 0.000 0.973 202 R HN 0.037 nan 8.270 nan 0.000 0.438 203 G N 0.571 109.440 108.800 0.114 0.000 2.491 203 G HA2 0.059 3.951 3.960 -0.114 0.000 0.238 203 G HA3 0.059 3.951 3.960 -0.114 0.000 0.238 203 G C 0.177 175.112 174.900 0.060 0.000 1.277 203 G CA -0.490 44.648 45.100 0.063 0.000 0.851 203 G HN 0.580 nan 8.290 nan 0.000 0.573 204 S N -0.374 115.371 115.700 0.075 0.000 2.559 204 S HA 0.162 4.564 4.470 -0.114 0.000 0.226 204 S C 0.429 175.095 174.600 0.110 0.000 1.030 204 S CA -0.151 58.102 58.200 0.089 0.000 0.956 204 S CB 0.772 64.040 63.200 0.114 0.000 0.900 204 S HN 0.355 nan 8.310 nan 0.000 0.510 205 V N 3.751 123.742 119.914 0.128 0.000 2.398 205 V HA 0.439 4.490 4.120 -0.114 0.000 0.286 205 V C 0.219 176.452 176.094 0.232 0.000 1.026 205 V CA -1.089 61.298 62.300 0.144 0.000 0.868 205 V CB 1.465 33.361 31.823 0.121 0.000 0.982 205 V HN 0.276 nan 8.190 nan 0.000 0.443 206 V N 3.792 123.788 119.914 0.136 0.000 2.924 206 V HA 0.422 4.473 4.120 -0.114 0.000 0.305 206 V C 0.156 176.199 176.094 -0.085 0.000 1.073 206 V CA -0.624 61.718 62.300 0.069 0.000 1.098 206 V CB 0.953 32.788 31.823 0.021 0.000 1.000 206 V HN 0.703 nan 8.190 nan 0.000 0.484 207 L N 4.675 125.651 121.223 -0.412 0.000 2.562 207 L HA 0.533 4.805 4.340 -0.114 0.000 0.271 207 L C 0.747 177.490 176.870 -0.213 0.000 1.167 207 L CA 0.794 55.296 54.840 -0.562 0.000 0.917 207 L CB -0.425 41.232 42.059 -0.670 0.000 1.187 207 L HN 1.118 nan 8.230 nan 0.000 0.482 208 A N 4.186 126.928 122.820 -0.130 0.000 2.386 208 A HA 0.512 4.764 4.320 -0.114 0.000 0.248 208 A C 0.562 178.117 177.584 -0.049 0.000 1.082 208 A CA -0.267 51.733 52.037 -0.062 0.000 0.789 208 A CB 0.016 18.996 19.000 -0.032 0.000 1.025 208 A HN 0.828 nan 8.150 nan 0.000 0.490 209 S N 0.519 116.203 115.700 -0.026 0.000 2.603 209 S HA 0.509 4.911 4.470 -0.114 0.000 0.268 209 S C 0.275 174.877 174.600 0.002 0.000 1.317 209 S CA -0.382 57.811 58.200 -0.010 0.000 1.012 209 S CB 0.568 63.765 63.200 -0.006 0.000 0.926 209 S HN 0.662 nan 8.310 nan 0.000 0.539 210 R N 0.349 120.859 120.500 0.017 0.000 2.837 210 R HA 0.521 4.793 4.340 -0.114 0.000 0.271 210 R C -0.504 175.818 176.300 0.037 0.000 0.993 210 R CA -0.891 55.225 56.100 0.026 0.000 0.931 210 R CB 1.994 32.320 30.300 0.042 0.000 1.206 210 R HN 0.598 nan 8.270 nan 0.000 0.474 211 R N 0.329 120.854 120.500 0.042 0.000 2.668 211 R HA 0.380 4.652 4.340 -0.114 0.000 0.279 211 R C -1.086 175.264 176.300 0.083 0.000 0.976 211 R CA -0.322 55.817 56.100 0.065 0.000 0.978 211 R CB 1.723 32.069 30.300 0.077 0.000 1.133 211 R HN 0.491 nan 8.270 nan 0.000 0.484 212 T N 2.536 117.148 114.554 0.096 0.000 2.801 212 T HA 0.333 4.614 4.350 -0.114 0.000 0.306 212 T C 0.225 175.014 174.700 0.148 0.000 1.020 212 T CA -0.531 61.636 62.100 0.113 0.000 0.948 212 T CB 1.359 70.280 68.868 0.088 0.000 0.962 212 T HN 0.768 nan 8.240 nan 0.000 0.465 213 G N 0.980 109.912 108.800 0.220 0.000 2.653 213 G HA2 0.262 4.154 3.960 -0.114 0.000 0.265 213 G HA3 0.262 4.154 3.960 -0.114 0.000 0.265 213 G C -0.168 174.887 174.900 0.259 0.000 1.237 213 G CA -0.556 44.728 45.100 0.308 0.000 0.946 213 G HN 0.849 nan 8.290 nan 0.000 0.522 214 H N -0.949 118.154 119.070 0.056 0.000 3.064 214 H HA 0.060 4.548 4.556 -0.114 0.000 0.329 214 H C 0.756 176.184 175.328 0.166 0.000 1.020 214 H CA -0.090 55.949 56.048 -0.015 0.000 1.402 214 H CB 0.187 29.757 29.762 -0.321 0.000 1.379 214 H HN 0.205 nan 8.280 nan 0.000 0.594 215 L N 5.949 127.061 121.223 -0.185 0.000 2.499 215 L HA -0.049 4.222 4.340 -0.114 0.000 0.273 215 L C 1.336 178.236 176.870 0.050 0.000 1.195 215 L CA -0.055 54.755 54.840 -0.051 0.000 0.882 215 L CB 0.738 42.703 42.059 -0.155 0.000 1.133 215 L HN 0.734 nan 8.230 nan 0.000 0.483 216 V N -0.616 119.346 119.914 0.078 0.000 3.644 216 V HA 0.222 4.274 4.120 -0.114 0.000 0.267 216 V C 0.567 176.527 176.094 -0.223 0.000 1.277 216 V CA 0.064 62.282 62.300 -0.137 0.000 1.096 216 V CB 0.142 31.667 31.823 -0.496 0.000 0.828 216 V HN 0.812 nan 8.190 nan 0.000 0.446 217 N N 1.772 120.405 118.700 -0.111 0.000 2.354 217 N HA 0.198 4.869 4.740 -0.114 0.000 0.287 217 N C 1.002 176.465 175.510 -0.078 0.000 1.016 217 N CA 0.258 53.243 53.050 -0.109 0.000 0.871 217 N CB 2.318 40.753 38.487 -0.087 0.000 1.299 217 N HN 0.611 nan 8.380 nan 0.000 0.482 218 E N 2.219 122.375 120.200 -0.073 0.000 2.267 218 E HA -0.129 4.152 4.350 -0.114 0.000 0.197 218 E C 0.258 176.821 176.600 -0.062 0.000 0.998 218 E CA 1.038 57.403 56.400 -0.060 0.000 0.830 218 E CB 0.153 29.827 29.700 -0.044 0.000 0.751 218 E HN 0.299 nan 8.360 nan 0.000 0.491 219 K N 0.455 120.813 120.400 -0.071 0.000 2.358 219 K HA 0.306 4.558 4.320 -0.114 0.000 0.197 219 K C 0.396 176.940 176.600 -0.093 0.000 1.025 219 K CA 0.338 56.575 56.287 -0.084 0.000 1.104 219 K CB 0.898 33.339 32.500 -0.098 0.000 0.855 219 K HN 0.187 nan 8.250 nan 0.000 0.531 220 A N 1.094 123.870 122.820 -0.073 0.000 2.304 220 A HA 0.368 4.620 4.320 -0.114 0.000 0.271 220 A C -0.009 177.541 177.584 -0.057 0.000 1.091 220 A CA -0.172 51.831 52.037 -0.057 0.000 0.812 220 A CB 0.684 19.678 19.000 -0.010 0.000 1.056 220 A HN 0.069 nan 8.150 nan 0.000 0.489 221 S N -0.452 115.214 115.700 -0.057 0.000 2.482 221 S HA 0.401 4.802 4.470 -0.114 0.000 0.303 221 S C 0.461 175.015 174.600 -0.077 0.000 1.091 221 S CA -0.695 57.449 58.200 -0.092 0.000 1.057 221 S CB 1.036 64.154 63.200 -0.137 0.000 1.031 221 S HN 0.613 nan 8.310 nan 0.000 0.485 222 K N 2.396 122.741 120.400 -0.092 0.000 2.400 222 K HA 0.093 4.344 4.320 -0.114 0.000 0.194 222 K C 1.022 177.538 176.600 -0.139 0.000 1.033 222 K CA 0.623 56.870 56.287 -0.066 0.000 1.021 222 K CB 0.226 32.701 32.500 -0.041 0.000 0.808 222 K HN 0.608 nan 8.250 nan 0.000 0.505 223 E N 0.862 120.879 120.200 -0.305 0.000 2.140 223 E HA 0.057 4.339 4.350 -0.114 0.000 0.191 223 E C 0.235 176.431 176.600 -0.673 0.000 0.973 223 E CA 0.088 56.158 56.400 -0.549 0.000 0.829 223 E CB 0.259 29.391 29.700 -0.946 0.000 0.781 223 E HN 0.191 nan 8.360 nan 0.000 0.466 224 A N 1.528 123.995 122.820 -0.589 0.000 2.477 224 A HA 0.219 4.470 4.320 -0.114 0.000 0.246 224 A C -0.117 177.442 177.584 -0.043 0.000 1.078 224 A CA 0.214 52.108 52.037 -0.237 0.000 0.770 224 A CB 0.280 19.238 19.000 -0.070 0.000 1.011 224 A HN -0.012 nan 8.150 nan 0.000 0.494 225 K N 0.636 121.042 120.400 0.010 0.000 2.352 225 K HA 0.721 4.973 4.320 -0.114 0.000 0.240 225 K C -1.436 175.360 176.600 0.326 0.000 1.017 225 K CA -0.785 55.609 56.287 0.179 0.000 0.851 225 K CB 2.409 35.055 32.500 0.244 0.000 1.261 225 K HN 0.389 nan 8.250 nan 0.000 0.451 226 V N 1.444 121.672 119.914 0.524 0.000 2.577 226 V HA 0.295 4.346 4.120 -0.114 0.000 0.303 226 V C -0.982 175.468 176.094 0.593 0.000 1.042 226 V CA -0.816 61.827 62.300 0.571 0.000 0.872 226 V CB 1.608 33.735 31.823 0.505 0.000 0.998 226 V HN 0.694 nan 8.190 nan 0.000 0.423 227 Q N 2.942 123.062 119.800 0.534 0.000 2.331 227 Q HA 0.785 5.057 4.340 -0.114 0.000 0.267 227 Q C -0.700 175.479 176.000 0.299 0.000 1.006 227 Q CA -0.603 55.374 55.803 0.290 0.000 0.818 227 Q CB 1.999 30.695 28.738 -0.069 0.000 1.276 227 Q HN 0.945 nan 8.270 nan 0.000 0.450 228 A N 4.188 127.134 122.820 0.210 0.000 2.276 228 A HA 0.536 4.788 4.320 -0.114 0.000 0.316 228 A C -1.234 176.347 177.584 -0.004 0.000 1.229 228 A CA -0.563 51.535 52.037 0.102 0.000 0.851 228 A CB 0.478 19.474 19.000 -0.006 0.000 1.165 228 A HN 0.637 nan 8.150 nan 0.000 0.513 229 L N 2.860 123.996 121.223 -0.146 0.000 2.314 229 L HA 0.405 4.676 4.340 -0.114 0.000 0.275 229 L C 0.154 176.712 176.870 -0.521 0.000 1.068 229 L CA 0.490 55.096 54.840 -0.391 0.000 0.894 229 L CB 0.479 42.046 42.059 -0.820 0.000 1.275 229 L HN 0.563 nan 8.230 nan 0.000 0.432 230 S N 1.697 117.202 115.700 -0.325 0.000 2.482 230 S HA 0.439 4.840 4.470 -0.114 0.000 0.303 230 S C 0.012 174.376 174.600 -0.393 0.000 1.091 230 S CA -0.790 57.142 58.200 -0.445 0.000 1.057 230 S CB 1.136 64.089 63.200 -0.412 0.000 1.031 230 S HN 0.511 nan 8.310 nan 0.000 0.485 231 N N 1.731 120.135 118.700 -0.494 0.000 2.448 231 N HA 0.124 4.796 4.740 -0.114 0.000 0.250 231 N C 1.210 176.416 175.510 -0.506 0.000 1.136 231 N CA -0.215 52.579 53.050 -0.427 0.000 0.953 231 N CB 0.659 38.929 38.487 -0.361 0.000 1.251 231 N HN 0.685 nan 8.380 nan 0.000 0.502 232 T N -1.629 112.684 114.554 -0.401 0.000 3.054 232 T HA 0.100 4.381 4.350 -0.114 0.000 0.259 232 T C 0.666 175.311 174.700 -0.092 0.000 1.092 232 T CA 0.428 62.422 62.100 -0.176 0.000 1.121 232 T CB 0.154 69.091 68.868 0.115 0.000 0.912 232 T HN 0.193 nan 8.240 nan 0.000 0.489 233 N N 1.228 119.826 118.700 -0.170 0.000 2.471 233 N HA 0.489 5.161 4.740 -0.114 0.000 0.288 233 N C -0.701 174.630 175.510 -0.298 0.000 1.220 233 N CA -0.641 52.319 53.050 -0.150 0.000 0.893 233 N CB 1.601 40.060 38.487 -0.047 0.000 1.256 233 N HN 0.191 nan 8.380 nan 0.000 0.534 234 S N -0.023 115.429 115.700 -0.414 0.000 2.563 234 S HA 0.028 4.429 4.470 -0.114 0.000 0.284 234 S C 0.761 175.009 174.600 -0.586 0.000 1.331 234 S CA 0.131 58.051 58.200 -0.468 0.000 1.047 234 S CB 0.218 63.150 63.200 -0.448 0.000 0.859 234 S HN 0.275 nan 8.310 nan 0.000 0.514 235 K N 2.127 122.351 120.400 -0.292 0.000 2.358 235 K HA 0.256 4.508 4.320 -0.114 0.000 0.197 235 K C 0.579 177.167 176.600 -0.020 0.000 1.025 235 K CA 0.087 56.283 56.287 -0.151 0.000 1.104 235 K CB -0.094 32.342 32.500 -0.108 0.000 0.855 235 K HN 0.660 nan 8.250 nan 0.000 0.531 236 A N 2.712 125.525 122.820 -0.012 0.000 2.498 236 A HA 0.037 4.289 4.320 -0.114 0.000 0.239 236 A C 0.333 178.033 177.584 0.195 0.000 1.068 236 A CA -0.165 51.921 52.037 0.082 0.000 0.766 236 A CB -0.088 18.953 19.000 0.068 0.000 1.003 236 A HN 0.322 nan 8.150 nan 0.000 0.497 237 K N 1.593 122.056 120.400 0.105 0.000 2.469 237 K HA 0.100 4.352 4.320 -0.114 0.000 0.274 237 K C -0.200 176.442 176.600 0.071 0.000 0.983 237 K CA 0.536 56.868 56.287 0.076 0.000 0.974 237 K CB 0.169 32.693 32.500 0.039 0.000 0.913 237 K HN 0.624 nan 8.250 nan 0.000 0.493 238 D N 0.888 121.292 120.400 0.006 0.000 2.882 238 D HA -0.206 4.366 4.640 -0.114 0.000 0.229 238 D C -0.273 176.038 176.300 0.018 0.000 1.167 238 D CA 1.260 55.248 54.000 -0.021 0.000 0.759 238 D CB -1.178 39.632 40.800 0.016 0.000 1.088 238 D HN 0.827 nan 8.370 nan 0.000 0.425 239 H N -1.421 117.668 119.070 0.032 0.000 2.707 239 H HA 0.573 5.060 4.556 -0.114 0.000 0.359 239 H C 0.270 175.629 175.328 0.051 0.000 1.113 239 H CA 0.094 56.172 56.048 0.049 0.000 1.422 239 H CB 0.805 30.589 29.762 0.038 0.000 1.443 239 H HN 0.134 nan 8.280 nan 0.000 0.591 240 A N 2.243 125.154 122.820 0.152 0.000 2.322 240 A HA 0.213 4.465 4.320 -0.114 0.000 0.269 240 A C 1.296 178.985 177.584 0.176 0.000 1.094 240 A CA -0.159 51.933 52.037 0.091 0.000 0.807 240 A CB 0.283 19.400 19.000 0.195 0.000 1.047 240 A HN 0.879 nan 8.150 nan 0.000 0.487 241 S N 0.312 116.066 115.700 0.089 0.000 2.561 241 S HA -0.051 4.350 4.470 -0.114 0.000 0.225 241 S C 1.096 175.801 174.600 0.175 0.000 0.977 241 S CA 1.042 59.317 58.200 0.126 0.000 0.926 241 S CB -0.738 62.482 63.200 0.034 0.000 0.769 241 S HN 1.472 nan 8.310 nan 0.000 0.533 242 V N -2.806 117.249 119.914 0.235 0.000 3.660 242 V HA 0.703 4.755 4.120 -0.114 0.000 0.276 242 V C 1.124 177.457 176.094 0.397 0.000 1.317 242 V CA 0.172 62.663 62.300 0.317 0.000 1.097 242 V CB -0.783 31.257 31.823 0.361 0.000 0.863 242 V HN 0.763 nan 8.190 nan 0.000 0.438 243 G N -0.650 108.332 108.800 0.305 0.000 2.250 243 G HA2 0.478 4.369 3.960 -0.114 0.000 0.196 243 G HA3 0.478 4.369 3.960 -0.114 0.000 0.196 243 G C -0.052 174.917 174.900 0.114 0.000 1.308 243 G CA -0.247 44.932 45.100 0.132 0.000 1.207 243 G HN 1.782 nan 8.290 nan 0.000 0.505 244 G N -1.793 106.898 108.800 -0.182 0.000 2.342 244 G HA2 0.526 4.418 3.960 -0.114 0.000 0.297 244 G HA3 0.526 4.418 3.960 -0.114 0.000 0.297 244 G C -1.104 173.781 174.900 -0.025 0.000 1.313 244 G CA 0.153 45.272 45.100 0.032 0.000 0.830 244 G HN 0.692 nan 8.290 nan 0.000 0.506 245 E N 1.332 121.627 120.200 0.158 0.000 2.452 245 E HA 0.177 4.458 4.350 -0.114 0.000 0.293 245 E C 0.017 176.703 176.600 0.143 0.000 1.535 245 E CA 0.190 56.711 56.400 0.202 0.000 1.816 245 E CB -0.090 29.735 29.700 0.209 0.000 1.494 245 E HN 0.644 nan 8.360 nan 0.000 0.464 246 E N -0.818 119.442 120.200 0.099 0.000 2.343 246 E HA 0.172 4.454 4.350 -0.114 0.000 0.278 246 E C -0.141 176.509 176.600 0.084 0.000 0.910 246 E CA -0.752 55.699 56.400 0.084 0.000 0.757 246 E CB 0.633 30.359 29.700 0.043 0.000 1.218 246 E HN -0.079 nan 8.360 nan 0.000 0.435 247 F N 2.660 122.550 119.950 -0.101 0.000 2.128 247 F HA 0.207 4.666 4.527 -0.114 0.000 0.295 247 F C 0.578 176.329 175.800 -0.083 0.000 1.100 247 F CA 0.934 58.815 58.000 -0.198 0.000 1.260 247 F CB 0.027 38.871 39.000 -0.260 0.000 1.009 247 F HN 0.364 nan 8.300 nan 0.000 0.476 248 K N 1.211 121.488 120.400 -0.205 0.000 2.412 248 K HA 0.451 4.703 4.320 -0.114 0.000 0.281 248 K C -0.558 175.889 176.600 -0.254 0.000 1.027 248 K CA 0.458 56.538 56.287 -0.346 0.000 0.989 248 K CB 0.345 32.702 32.500 -0.238 0.000 0.935 248 K HN 0.324 nan 8.250 nan 0.000 0.475 249 A N 2.674 125.278 122.820 -0.361 0.000 2.567 249 A HA 0.150 4.402 4.320 -0.114 0.000 0.291 249 A C -1.972 175.274 177.584 -0.563 0.000 1.048 249 A CA -0.817 51.009 52.037 -0.352 0.000 0.661 249 A CB 0.343 19.168 19.000 -0.291 0.000 1.288 249 A HN 0.669 nan 8.150 nan 0.000 0.424 250 Y N 1.977 121.949 120.300 -0.545 0.000 2.570 250 Y HA 0.454 4.936 4.550 -0.114 0.000 0.336 250 Y C 0.866 176.506 175.900 -0.433 0.000 1.284 250 Y CA -0.112 57.624 58.100 -0.606 0.000 1.761 250 Y CB -0.185 38.078 38.460 -0.329 0.000 1.724 250 Y HN 0.830 nan 8.280 nan 0.000 0.455 251 A N 6.245 128.591 122.820 -0.790 0.000 3.091 251 A HA 0.133 4.385 4.320 -0.114 0.000 0.264 251 A C -0.359 177.132 177.584 -0.155 0.000 1.673 251 A CA -0.484 51.260 52.037 -0.489 0.000 1.362 251 A CB -1.480 16.916 19.000 -1.006 0.000 1.137 251 A HN 0.649 nan 8.150 nan 0.000 0.617 252 F N 2.381 122.049 119.950 -0.471 0.000 2.578 252 F HA 0.253 4.712 4.527 -0.113 0.000 0.376 252 F C 0.679 176.222 175.800 -0.429 0.000 1.085 252 F CA 0.567 58.208 58.000 -0.597 0.000 1.260 252 F CB 0.874 39.246 39.000 -1.047 0.000 1.095 252 F HN 0.588 nan 8.300 nan 0.000 0.573 253 D N 2.888 122.576 120.400 -1.188 0.000 2.602 253 D HA -0.010 4.561 4.640 -0.114 0.000 0.265 253 D C -0.453 175.227 176.300 -1.033 0.000 1.454 253 D CA 0.061 53.599 54.000 -0.769 0.000 0.795 253 D CB -1.424 39.248 40.800 -0.213 0.000 1.140 253 D HN 0.554 nan 8.370 nan 0.000 0.486 254 Y N 0.363 119.536 120.300 -1.878 0.000 2.811 254 Y HA 0.255 4.737 4.550 -0.114 0.000 0.330 254 Y C 0.505 176.028 175.900 -0.629 0.000 1.081 254 Y CA -0.899 56.481 58.100 -1.200 0.000 1.408 254 Y CB -0.115 37.426 38.460 -1.531 0.000 1.235 254 Y HN -0.057 nan 8.280 nan 0.000 0.529 255 W N 0.342 121.593 121.300 -0.081 0.000 2.364 255 W HA -0.271 4.319 4.660 -0.115 0.000 0.281 255 W C 2.373 178.938 176.519 0.078 0.000 1.219 255 W CA 1.124 58.581 57.345 0.186 0.000 1.220 255 W CB -0.204 29.337 29.460 0.134 0.000 1.127 255 W HN 0.319 nan 8.180 nan 0.000 0.556 256 Q N -0.161 119.693 119.800 0.091 0.000 2.364 256 Q HA -0.196 4.076 4.340 -0.114 0.000 0.209 256 Q C 0.815 176.684 176.000 -0.218 0.000 0.977 256 Q CA 1.428 57.154 55.803 -0.129 0.000 0.885 256 Q CB -1.055 27.461 28.738 -0.369 0.000 0.941 256 Q HN 0.442 nan 8.270 nan 0.000 0.464 257 Y N 0.319 120.775 120.300 0.261 0.000 2.458 257 Y HA 0.388 4.869 4.550 -0.115 0.000 0.256 257 Y C 0.728 176.847 175.900 0.365 0.000 1.159 257 Y CA -0.421 57.866 58.100 0.312 0.000 1.261 257 Y CB 0.696 39.396 38.460 0.400 0.000 1.119 257 Y HN -0.066 nan 8.280 nan 0.000 0.524 258 L N 0.965 122.465 121.223 0.461 0.000 2.307 258 L HA 0.173 4.445 4.340 -0.114 0.000 0.282 258 L C 1.300 178.398 176.870 0.379 0.000 1.051 258 L CA -0.220 54.892 54.840 0.452 0.000 0.804 258 L CB 1.280 43.610 42.059 0.452 0.000 1.197 258 L HN 0.152 nan 8.230 nan 0.000 0.431 259 D N 1.221 121.853 120.400 0.387 0.000 2.162 259 D HA -0.073 4.499 4.640 -0.114 0.000 0.203 259 D C 0.213 176.689 176.300 0.293 0.000 0.967 259 D CA 0.907 55.119 54.000 0.353 0.000 0.840 259 D CB 0.681 41.758 40.800 0.463 0.000 0.972 259 D HN 0.578 nan 8.370 nan 0.000 0.482 260 S N -1.052 114.816 115.700 0.279 0.000 2.567 260 S HA 0.472 4.873 4.470 -0.114 0.000 0.270 260 S C -0.922 173.783 174.600 0.174 0.000 1.152 260 S CA -1.058 57.234 58.200 0.154 0.000 0.835 260 S CB 1.862 65.132 63.200 0.116 0.000 1.115 260 S HN 0.160 nan 8.310 nan 0.000 0.459 261 M N 2.413 122.079 119.600 0.109 0.000 2.253 261 M HA 0.616 5.027 4.480 -0.114 0.000 0.314 261 M C -1.934 174.454 176.300 0.146 0.000 1.019 261 M CA -0.693 54.687 55.300 0.134 0.000 0.932 261 M CB 1.602 34.320 32.600 0.197 0.000 1.606 261 M HN 0.660 nan 8.290 nan 0.000 0.430 262 V N 5.556 125.590 119.914 0.200 0.000 2.370 262 V HA 0.274 4.326 4.120 -0.114 0.000 0.279 262 V C -0.621 175.630 176.094 0.262 0.000 1.029 262 V CA -0.493 61.991 62.300 0.307 0.000 0.870 262 V CB 1.164 33.173 31.823 0.310 0.000 0.984 262 V HN 0.752 nan 8.190 nan 0.000 0.451 263 F N 5.367 125.403 119.950 0.143 0.000 2.468 263 F HA 0.152 4.610 4.527 -0.115 0.000 0.356 263 F C 0.896 176.782 175.800 0.144 0.000 1.167 263 F CA 0.030 58.086 58.000 0.093 0.000 1.135 263 F CB 0.183 39.194 39.000 0.019 0.000 1.197 263 F HN 0.760 nan 8.300 nan 0.000 0.569 264 W N 5.005 126.075 121.300 -0.383 0.000 2.584 264 W HA -0.088 4.502 4.660 -0.117 0.000 0.264 264 W C 1.051 177.375 176.519 -0.326 0.000 1.264 264 W CA 0.901 58.054 57.345 -0.320 0.000 1.306 264 W CB 0.347 29.584 29.460 -0.371 0.000 1.110 264 W HN 0.607 nan 8.180 nan 0.000 0.606 265 E N -0.220 119.672 120.200 -0.512 0.000 2.358 265 E HA 0.083 4.365 4.350 -0.114 0.000 0.195 265 E C 0.911 177.412 176.600 -0.165 0.000 1.010 265 E CA 0.593 56.751 56.400 -0.404 0.000 0.856 265 E CB 0.099 29.508 29.700 -0.485 0.000 0.795 265 E HN 0.165 nan 8.360 nan 0.000 0.504 266 G N -0.607 108.219 108.800 0.043 0.000 2.488 266 G HA2 0.181 4.073 3.960 -0.114 0.000 0.301 266 G HA3 0.181 4.073 3.960 -0.114 0.000 0.301 266 G C -0.445 174.637 174.900 0.304 0.000 1.339 266 G CA -0.828 44.395 45.100 0.206 0.000 0.803 266 G HN -0.000 nan 8.290 nan 0.000 0.482 267 L N -0.456 120.909 121.223 0.237 0.000 2.156 267 L HA 0.329 4.601 4.340 -0.114 0.000 0.208 267 L C 0.706 177.714 176.870 0.230 0.000 1.095 267 L CA 1.394 56.421 54.840 0.311 0.000 0.770 267 L CB 0.110 42.369 42.059 0.334 0.000 0.914 267 L HN 0.268 nan 8.230 nan 0.000 0.439 268 V N 1.048 120.954 119.914 -0.013 0.000 2.376 268 V HA 0.377 4.428 4.120 -0.114 0.000 0.287 268 V C -2.273 173.333 176.094 -0.814 0.000 1.015 268 V CA -1.676 60.397 62.300 -0.379 0.000 0.834 268 V CB 1.007 32.690 31.823 -0.233 0.000 1.001 268 V HN 0.046 nan 8.190 nan 0.000 0.428 269 P HA 0.175 nan 4.420 nan 0.000 0.269 269 P C 0.282 176.990 177.300 -0.987 0.000 1.209 269 P CA 0.089 62.238 63.100 -1.584 0.000 0.776 269 P CB 0.338 31.504 31.700 -0.890 0.000 0.876 270 T N 0.134 114.177 114.554 -0.852 0.000 2.899 270 T HA 0.214 4.495 4.350 -0.114 0.000 0.295 270 T C -1.608 173.007 174.700 -0.142 0.000 1.033 270 T CA -1.585 60.338 62.100 -0.296 0.000 1.084 270 T CB 0.291 69.134 68.868 -0.042 0.000 0.979 270 T HN 0.277 nan 8.240 nan 0.000 0.532 271 P HA -0.074 nan 4.420 nan 0.000 0.223 271 P C 0.914 178.247 177.300 0.055 0.000 1.151 271 P CA 0.970 64.077 63.100 0.012 0.000 0.787 271 P CB 0.041 31.778 31.700 0.062 0.000 0.788 272 D N 0.427 120.890 120.400 0.105 0.000 2.117 272 D HA -0.124 4.447 4.640 -0.114 0.000 0.197 272 D C 1.893 178.279 176.300 0.143 0.000 0.987 272 D CA 1.010 55.104 54.000 0.157 0.000 0.829 272 D CB -1.467 39.458 40.800 0.209 0.000 0.961 272 D HN 0.068 nan 8.370 nan 0.000 0.460 273 V N 0.835 120.831 119.914 0.137 0.000 2.379 273 V HA -0.129 3.923 4.120 -0.114 0.000 0.245 273 V C 2.750 178.873 176.094 0.049 0.000 1.044 273 V CA 1.016 63.426 62.300 0.183 0.000 1.036 273 V CB -0.454 31.520 31.823 0.253 0.000 0.664 273 V HN 0.165 nan 8.190 nan 0.000 0.453 274 I N 0.351 120.881 120.570 -0.068 0.000 2.163 274 I HA -0.244 3.858 4.170 -0.114 0.000 0.243 274 I C 2.305 178.260 176.117 -0.271 0.000 1.085 274 I CA 1.697 62.852 61.300 -0.242 0.000 1.347 274 I CB -0.528 37.328 38.000 -0.240 0.000 1.044 274 I HN 0.312 nan 8.210 nan 0.000 0.408 275 D N 1.074 121.412 120.400 -0.104 0.000 2.117 275 D HA -0.132 4.439 4.640 -0.114 0.000 0.197 275 D C 2.269 178.527 176.300 -0.070 0.000 0.987 275 D CA 1.586 55.561 54.000 -0.041 0.000 0.829 275 D CB -0.234 40.589 40.800 0.039 0.000 0.961 275 D HN 0.347 nan 8.370 nan 0.000 0.460 276 A N 0.869 123.650 122.820 -0.064 0.000 1.877 276 A HA -0.048 4.203 4.320 -0.114 0.000 0.216 276 A C 2.396 179.607 177.584 -0.623 0.000 1.186 276 A CA 2.247 54.201 52.037 -0.139 0.000 0.620 276 A CB -1.169 17.930 19.000 0.165 0.000 0.822 276 A HN 0.307 nan 8.150 nan 0.000 0.443 277 G N -1.452 106.908 108.800 -0.734 0.000 2.421 277 G HA2 -0.237 3.654 3.960 -0.114 0.000 0.216 277 G HA3 -0.237 3.654 3.960 -0.114 0.000 0.216 277 G C 1.476 176.114 174.900 -0.436 0.000 1.171 277 G CA 1.109 45.560 45.100 -1.082 0.000 0.775 277 G HN 0.777 nan 8.290 nan 0.000 0.543 278 H N -0.307 118.581 119.070 -0.303 0.000 2.387 278 H HA -0.026 4.462 4.556 -0.115 0.000 0.299 278 H C 2.744 177.974 175.328 -0.163 0.000 1.090 278 H CA 0.933 56.880 56.048 -0.168 0.000 1.332 278 H CB 0.167 29.887 29.762 -0.070 0.000 1.386 278 H HN 0.248 nan 8.280 nan 0.000 0.516 279 R N 1.020 121.487 120.500 -0.055 0.000 2.127 279 R HA -0.103 4.169 4.340 -0.114 0.000 0.238 279 R C 1.282 177.519 176.300 -0.105 0.000 1.134 279 R CA 1.299 57.360 56.100 -0.065 0.000 0.975 279 R CB 0.052 30.317 30.300 -0.059 0.000 0.865 279 R HN 0.349 nan 8.270 nan 0.000 0.447 280 N N -0.468 118.078 118.700 -0.256 0.000 2.383 280 N HA 0.017 4.689 4.740 -0.114 0.000 0.192 280 N C 0.369 175.816 175.510 -0.106 0.000 1.141 280 N CA 0.918 53.835 53.050 -0.223 0.000 0.851 280 N CB 1.069 39.232 38.487 -0.541 0.000 0.976 280 N HN 0.495 nan 8.380 nan 0.000 0.465 281 G N 0.557 109.300 108.800 -0.095 0.000 2.143 281 G HA2 -0.245 3.647 3.960 -0.114 0.000 0.248 281 G HA3 -0.245 3.647 3.960 -0.114 0.000 0.248 281 G C -0.157 174.746 174.900 0.006 0.000 0.991 281 G CA 0.014 45.091 45.100 -0.038 0.000 0.689 281 G HN 0.176 nan 8.290 nan 0.000 0.522 282 V N 2.174 122.088 119.914 -0.001 0.000 2.384 282 V HA 0.532 4.584 4.120 -0.114 0.000 0.287 282 V C -1.648 174.503 176.094 0.095 0.000 1.020 282 V CA -1.773 60.590 62.300 0.104 0.000 0.850 282 V CB 2.035 34.035 31.823 0.296 0.000 0.987 282 V HN 0.158 nan 8.190 nan 0.000 0.436 283 P HA 0.241 nan 4.420 nan 0.000 0.271 283 P C -0.890 176.292 177.300 -0.196 0.000 1.218 283 P CA -0.060 63.025 63.100 -0.025 0.000 0.780 283 P CB 1.170 32.801 31.700 -0.115 0.000 0.901 284 V N 3.675 123.504 119.914 -0.142 0.000 2.531 284 V HA 0.329 4.381 4.120 -0.114 0.000 0.301 284 V C -0.732 175.333 176.094 -0.048 0.000 1.034 284 V CA -0.444 61.786 62.300 -0.117 0.000 0.865 284 V CB 1.072 32.883 31.823 -0.019 0.000 0.995 284 V HN 0.363 nan 8.190 nan 0.000 0.424 285 Y N 2.076 122.492 120.300 0.193 0.000 2.429 285 Y HA 0.760 5.244 4.550 -0.110 0.000 0.342 285 Y C 0.843 176.816 175.900 0.122 0.000 1.004 285 Y CA -0.994 57.205 58.100 0.164 0.000 1.075 285 Y CB 1.804 40.418 38.460 0.257 0.000 1.214 285 Y HN 0.729 nan 8.280 nan 0.000 0.455 286 G N 0.486 109.369 108.800 0.139 0.000 2.616 286 G HA2 0.481 4.373 3.960 -0.114 0.000 0.268 286 G HA3 0.481 4.373 3.960 -0.114 0.000 0.268 286 G C -0.837 174.352 174.900 0.483 0.000 1.213 286 G CA -0.531 44.700 45.100 0.217 0.000 0.926 286 G HN 0.486 nan 8.290 nan 0.000 0.523 287 T N 0.398 115.207 114.554 0.424 0.000 2.792 287 T HA 0.370 4.651 4.350 -0.114 0.000 0.280 287 T C -0.771 174.085 174.700 0.259 0.000 0.990 287 T CA -0.300 61.995 62.100 0.324 0.000 0.960 287 T CB 1.573 70.422 68.868 -0.032 0.000 0.939 287 T HN 0.354 nan 8.240 nan 0.000 0.439 288 L N 5.109 126.494 121.223 0.271 0.000 2.264 288 L HA 0.637 4.908 4.340 -0.114 0.000 0.287 288 L C -1.385 175.470 176.870 -0.025 0.000 1.039 288 L CA -0.730 54.160 54.840 0.083 0.000 0.829 288 L CB -0.054 42.066 42.059 0.100 0.000 1.211 288 L HN 0.557 nan 8.230 nan 0.000 0.427 289 F N 6.148 125.885 119.950 -0.354 0.000 2.426 289 F HA 0.577 5.034 4.527 -0.116 0.000 0.348 289 F C -1.432 174.115 175.800 -0.421 0.000 1.124 289 F CA -1.578 56.220 58.000 -0.337 0.000 1.008 289 F CB 0.882 39.666 39.000 -0.361 0.000 1.139 289 F HN 0.264 nan 8.300 nan 0.000 0.452 290 F N 4.871 124.726 119.950 -0.159 0.000 2.411 290 F HA 0.367 4.826 4.527 -0.112 0.000 0.352 290 F C 0.636 176.057 175.800 -0.632 0.000 1.123 290 F CA -0.849 56.949 58.000 -0.336 0.000 1.044 290 F CB 0.614 39.526 39.000 -0.146 0.000 1.135 290 F HN 0.362 nan 8.300 nan 0.000 0.461 291 N N 1.556 119.904 118.700 -0.586 0.000 2.374 291 N HA -0.134 4.538 4.740 -0.114 0.000 0.241 291 N C -0.717 174.746 175.510 -0.079 0.000 1.262 291 N CA -0.183 52.517 53.050 -0.583 0.000 0.880 291 N CB 0.429 38.723 38.487 -0.322 0.000 1.105 291 N HN 0.736 nan 8.380 nan 0.000 0.438 292 W N 1.964 123.245 121.300 -0.032 0.000 2.585 292 W HA 0.261 4.853 4.660 -0.113 0.000 0.337 292 W C 0.205 176.717 176.519 -0.012 0.000 1.226 292 W CA 0.402 57.763 57.345 0.026 0.000 1.463 292 W CB 0.084 29.602 29.460 0.097 0.000 1.458 292 W HN 0.304 nan 8.180 nan 0.000 0.458 293 S N 3.781 119.398 115.700 -0.138 0.000 2.622 293 S HA 0.112 4.514 4.470 -0.114 0.000 0.275 293 S C -0.376 174.101 174.600 -0.204 0.000 1.112 293 S CA -0.657 57.484 58.200 -0.099 0.000 0.837 293 S CB 0.424 63.612 63.200 -0.019 0.000 1.082 293 S HN 0.590 nan 8.310 nan 0.000 0.456 294 N N 1.102 119.714 118.700 -0.146 0.000 2.238 294 N HA 0.147 4.819 4.740 -0.114 0.000 0.235 294 N C 0.060 175.532 175.510 -0.062 0.000 1.209 294 N CA 0.242 53.218 53.050 -0.124 0.000 0.879 294 N CB 0.270 38.678 38.487 -0.132 0.000 1.136 294 N HN 0.615 nan 8.380 nan 0.000 0.517 295 S N 0.246 115.923 115.700 -0.039 0.000 2.568 295 S HA 0.121 4.522 4.470 -0.114 0.000 0.282 295 S C 1.551 176.144 174.600 -0.012 0.000 1.338 295 S CA -0.648 57.542 58.200 -0.016 0.000 1.045 295 S CB 0.632 63.829 63.200 -0.005 0.000 0.873 295 S HN 0.064 nan 8.310 nan 0.000 0.516 296 I N 2.141 122.708 120.570 -0.004 0.000 2.286 296 I HA -0.177 3.925 4.170 -0.114 0.000 0.248 296 I C 2.816 178.943 176.117 0.016 0.000 1.115 296 I CA 1.729 63.031 61.300 0.004 0.000 1.392 296 I CB -2.272 35.730 38.000 0.004 0.000 1.065 296 I HN 0.900 nan 8.210 nan 0.000 0.418 297 A N 0.636 123.464 122.820 0.014 0.000 1.883 297 A HA -0.234 4.018 4.320 -0.114 0.000 0.217 297 A C 2.039 179.645 177.584 0.036 0.000 1.186 297 A CA 2.067 54.116 52.037 0.021 0.000 0.624 297 A CB -0.574 18.431 19.000 0.008 0.000 0.822 297 A HN 0.369 nan 8.150 nan 0.000 0.444 298 D N -0.709 119.705 120.400 0.024 0.000 2.149 298 D HA -0.098 4.473 4.640 -0.114 0.000 0.201 298 D C 2.220 178.567 176.300 0.079 0.000 0.972 298 D CA 1.103 55.128 54.000 0.041 0.000 0.835 298 D CB -0.346 40.451 40.800 -0.005 0.000 0.966 298 D HN 0.610 nan 8.370 nan 0.000 0.476 299 Q N 0.447 120.274 119.800 0.044 0.000 2.124 299 Q HA -0.140 4.131 4.340 -0.114 0.000 0.202 299 Q C 1.913 177.980 176.000 0.111 0.000 0.977 299 Q CA 0.822 56.665 55.803 0.067 0.000 0.850 299 Q CB 0.065 28.817 28.738 0.025 0.000 0.901 299 Q HN 0.289 nan 8.270 nan 0.000 0.429 300 E N 0.615 120.866 120.200 0.086 0.000 2.106 300 E HA -0.166 4.116 4.350 -0.114 0.000 0.192 300 E C 1.908 178.599 176.600 0.152 0.000 0.984 300 E CA 0.678 57.131 56.400 0.088 0.000 0.806 300 E CB -0.146 29.593 29.700 0.066 0.000 0.750 300 E HN 0.277 nan 8.360 nan 0.000 0.458 301 R N -0.013 120.610 120.500 0.206 0.000 2.096 301 R HA -0.162 4.110 4.340 -0.114 0.000 0.235 301 R C 2.267 178.884 176.300 0.529 0.000 1.127 301 R CA 1.171 57.491 56.100 0.367 0.000 0.968 301 R CB -0.341 30.124 30.300 0.276 0.000 0.861 301 R HN 0.104 nan 8.270 nan 0.000 0.440 302 F N 1.001 121.043 119.950 0.152 0.000 2.084 302 F HA -0.005 4.449 4.527 -0.121 0.000 0.296 302 F C 2.124 177.819 175.800 -0.174 0.000 1.111 302 F CA 1.366 59.245 58.000 -0.202 0.000 1.224 302 F CB -0.749 37.973 39.000 -0.464 0.000 0.991 302 F HN 0.100 nan 8.300 nan 0.000 0.471 303 A N -0.035 122.648 122.820 -0.227 0.000 1.940 303 A HA -0.271 3.980 4.320 -0.114 0.000 0.219 303 A C 2.271 179.720 177.584 -0.225 0.000 1.176 303 A CA 1.903 53.765 52.037 -0.291 0.000 0.631 303 A CB -1.117 17.825 19.000 -0.097 0.000 0.814 303 A HN 0.609 nan 8.150 nan 0.000 0.446 304 E N -0.132 120.027 120.200 -0.069 0.000 2.110 304 E HA -0.120 4.162 4.350 -0.114 0.000 0.193 304 E C 2.065 178.523 176.600 -0.236 0.000 0.988 304 E CA 0.942 57.328 56.400 -0.024 0.000 0.804 304 E CB -0.256 29.572 29.700 0.214 0.000 0.745 304 E HN 0.549 nan 8.360 nan 0.000 0.458 305 A N 0.851 123.413 122.820 -0.430 0.000 2.019 305 A HA -0.100 4.152 4.320 -0.114 0.000 0.219 305 A C 1.920 179.273 177.584 -0.385 0.000 1.164 305 A CA 0.895 52.480 52.037 -0.752 0.000 0.644 305 A CB -0.329 18.276 19.000 -0.659 0.000 0.805 305 A HN 0.317 nan 8.150 nan 0.000 0.449 306 L N -0.508 120.514 121.223 -0.335 0.000 2.685 306 L HA 0.129 4.401 4.340 -0.114 0.000 0.233 306 L C 0.553 177.491 176.870 0.114 0.000 1.173 306 L CA -0.423 54.388 54.840 -0.048 0.000 0.961 306 L CB -0.331 41.557 42.059 -0.285 0.000 1.217 306 L HN 0.152 nan 8.230 nan 0.000 0.478 307 K N 1.849 122.241 120.400 -0.013 0.000 2.485 307 K HA 0.072 4.323 4.320 -0.114 0.000 0.277 307 K C -0.322 176.190 176.600 -0.146 0.000 0.990 307 K CA 0.719 56.963 56.287 -0.071 0.000 0.994 307 K CB 0.442 32.898 32.500 -0.075 0.000 0.906 307 K HN 0.122 nan 8.250 nan 0.000 0.488 308 Q N 2.435 122.063 119.800 -0.288 0.000 2.377 308 Q HA 0.279 4.550 4.340 -0.114 0.000 0.271 308 Q C -0.906 174.901 176.000 -0.322 0.000 1.077 308 Q CA -1.147 54.357 55.803 -0.497 0.000 0.820 308 Q CB 1.733 30.079 28.738 -0.653 0.000 1.347 308 Q HN 0.663 nan 8.270 nan 0.000 0.444 309 D N 0.338 120.538 120.400 -0.333 0.000 2.371 309 D HA 0.089 4.660 4.640 -0.114 0.000 0.242 309 D C 0.787 176.958 176.300 -0.216 0.000 1.218 309 D CA 0.121 53.984 54.000 -0.229 0.000 0.945 309 D CB 0.808 41.486 40.800 -0.204 0.000 1.137 309 D HN 0.710 nan 8.370 nan 0.000 0.464 310 A N 0.893 123.624 122.820 -0.148 0.000 1.978 310 A HA -0.211 4.041 4.320 -0.114 0.000 0.220 310 A C 1.347 178.853 177.584 -0.131 0.000 1.170 310 A CA 1.947 53.910 52.037 -0.123 0.000 0.636 310 A CB -0.450 18.499 19.000 -0.084 0.000 0.810 310 A HN 0.626 nan 8.150 nan 0.000 0.448 311 D N -2.179 118.138 120.400 -0.139 0.000 2.363 311 D HA 0.260 4.832 4.640 -0.114 0.000 0.226 311 D C 1.184 177.377 176.300 -0.178 0.000 1.020 311 D CA 0.998 54.923 54.000 -0.124 0.000 0.892 311 D CB -0.615 40.134 40.800 -0.085 0.000 0.900 311 D HN 0.801 nan 8.370 nan 0.000 0.531 312 G N 0.037 108.673 108.800 -0.274 0.000 2.199 312 G HA2 -0.297 3.594 3.960 -0.114 0.000 0.254 312 G HA3 -0.297 3.594 3.960 -0.114 0.000 0.254 312 G C 0.464 174.968 174.900 -0.661 0.000 0.982 312 G CA 0.439 45.310 45.100 -0.383 0.000 0.632 312 G HN 0.837 nan 8.290 nan 0.000 0.529 313 S N -0.325 114.984 115.700 -0.652 0.000 2.600 313 S HA 0.700 5.102 4.470 -0.114 0.000 0.265 313 S C -0.240 173.753 174.600 -1.013 0.000 1.325 313 S CA -0.340 57.212 58.200 -1.081 0.000 1.002 313 S CB 1.062 63.821 63.200 -0.736 0.000 0.921 313 S HN 0.521 nan 8.310 nan 0.000 0.554 314 F N 1.163 120.579 119.950 -0.890 0.000 2.382 314 F HA 0.412 4.867 4.527 -0.121 0.000 0.361 314 F C -1.903 173.729 175.800 -0.281 0.000 1.109 314 F CA -2.124 55.630 58.000 -0.410 0.000 1.031 314 F CB 1.806 40.622 39.000 -0.307 0.000 1.234 314 F HN 0.402 nan 8.300 nan 0.000 0.445 315 P HA -0.188 nan 4.420 nan 0.000 0.218 315 P C 1.832 179.103 177.300 -0.048 0.000 1.148 315 P CA 1.242 64.298 63.100 -0.074 0.000 0.822 315 P CB 0.342 32.003 31.700 -0.065 0.000 0.784 316 I N -0.593 119.964 120.570 -0.021 0.000 2.315 316 I HA -0.166 3.936 4.170 -0.114 0.000 0.248 316 I C 2.175 178.261 176.117 -0.050 0.000 1.117 316 I CA 1.444 62.712 61.300 -0.054 0.000 1.404 316 I CB -1.650 36.239 38.000 -0.185 0.000 1.071 316 I HN -0.080 nan 8.210 nan 0.000 0.419 317 A N 1.049 123.761 122.820 -0.180 0.000 1.908 317 A HA -0.224 4.028 4.320 -0.114 0.000 0.218 317 A C 2.455 179.955 177.584 -0.141 0.000 1.181 317 A CA 1.435 53.234 52.037 -0.396 0.000 0.627 317 A CB -0.578 17.953 19.000 -0.782 0.000 0.818 317 A HN 0.337 nan 8.150 nan 0.000 0.445 318 R N -0.512 119.887 120.500 -0.169 0.000 2.083 318 R HA -0.112 4.160 4.340 -0.114 0.000 0.237 318 R C 2.084 178.366 176.300 -0.029 0.000 1.137 318 R CA 1.428 57.325 56.100 -0.338 0.000 0.951 318 R CB -0.270 29.682 30.300 -0.580 0.000 0.851 318 R HN 0.326 nan 8.270 nan 0.000 0.434 319 K N 0.922 121.310 120.400 -0.019 0.000 2.097 319 K HA -0.087 4.165 4.320 -0.114 0.000 0.206 319 K C 2.182 178.763 176.600 -0.031 0.000 1.049 319 K CA 1.043 57.335 56.287 0.008 0.000 0.933 319 K CB -0.332 32.161 32.500 -0.010 0.000 0.717 319 K HN 0.241 nan 8.250 nan 0.000 0.442 320 L N 0.596 121.817 121.223 -0.004 0.000 2.046 320 L HA -0.182 4.089 4.340 -0.114 0.000 0.208 320 L C 2.454 179.464 176.870 0.232 0.000 1.077 320 L CA 0.943 55.814 54.840 0.052 0.000 0.747 320 L CB -0.659 41.311 42.059 -0.149 0.000 0.896 320 L HN -0.102 nan 8.230 nan 0.000 0.432 321 V N -0.179 119.858 119.914 0.205 0.000 2.295 321 V HA -0.291 3.761 4.120 -0.114 0.000 0.246 321 V C 2.143 178.327 176.094 0.149 0.000 1.049 321 V CA 1.932 64.371 62.300 0.233 0.000 1.024 321 V CB -0.539 31.487 31.823 0.338 0.000 0.648 321 V HN 0.432 nan 8.190 nan 0.000 0.447 322 D N -0.306 120.204 120.400 0.183 0.000 2.144 322 D HA -0.165 4.407 4.640 -0.114 0.000 0.199 322 D C 2.197 178.504 176.300 0.011 0.000 0.984 322 D CA 1.447 55.541 54.000 0.157 0.000 0.834 322 D CB -0.237 40.738 40.800 0.292 0.000 0.955 322 D HN 0.375 nan 8.370 nan 0.000 0.465 323 M N 0.361 119.848 119.600 -0.189 0.000 2.132 323 M HA -0.071 4.341 4.480 -0.114 0.000 0.263 323 M C 2.360 178.626 176.300 -0.058 0.000 1.065 323 M CA 1.092 56.287 55.300 -0.175 0.000 1.122 323 M CB -0.206 32.316 32.600 -0.130 0.000 1.365 323 M HN -0.039 nan 8.290 nan 0.000 0.411 324 A N 0.694 123.333 122.820 -0.302 0.000 1.908 324 A HA -0.221 4.031 4.320 -0.114 0.000 0.218 324 A C 2.175 179.363 177.584 -0.660 0.000 1.181 324 A CA 2.077 53.573 52.037 -0.902 0.000 0.627 324 A CB -0.662 18.029 19.000 -0.514 0.000 0.818 324 A HN 0.464 nan 8.150 nan 0.000 0.445 325 K N -1.993 118.051 120.400 -0.594 0.000 2.025 325 K HA -0.188 4.064 4.320 -0.114 0.000 0.207 325 K C 1.986 178.370 176.600 -0.359 0.000 1.049 325 K CA 1.702 57.455 56.287 -0.890 0.000 0.933 325 K CB -0.390 31.852 32.500 -0.430 0.000 0.714 325 K HN 0.501 nan 8.250 nan 0.000 0.438 326 Y N 0.126 120.281 120.300 -0.241 0.000 2.133 326 Y HA -0.208 4.273 4.550 -0.115 0.000 0.287 326 Y C 1.468 177.252 175.900 -0.192 0.000 1.134 326 Y CA 1.662 59.651 58.100 -0.184 0.000 1.133 326 Y CB -0.225 38.170 38.460 -0.108 0.000 0.987 326 Y HN 0.091 nan 8.280 nan 0.000 0.502 327 Y N 0.073 120.435 120.300 0.103 0.000 2.546 327 Y HA 0.227 4.708 4.550 -0.115 0.000 0.287 327 Y C 1.789 177.740 175.900 0.085 0.000 1.158 327 Y CA 0.517 58.678 58.100 0.102 0.000 1.307 327 Y CB -0.379 38.294 38.460 0.354 0.000 1.036 327 Y HN 0.242 nan 8.280 nan 0.000 0.532 328 G N 0.185 109.036 108.800 0.084 0.000 2.291 328 G HA2 -0.285 3.607 3.960 -0.114 0.000 0.271 328 G HA3 -0.285 3.607 3.960 -0.114 0.000 0.271 328 G C -0.408 174.664 174.900 0.287 0.000 1.099 328 G CA 0.210 45.393 45.100 0.140 0.000 0.919 328 G HN 0.555 nan 8.290 nan 0.000 0.496 329 Y N -3.084 117.337 120.300 0.201 0.000 2.693 329 Y HA 0.802 5.283 4.550 -0.115 0.000 0.331 329 Y C 0.369 176.445 175.900 0.293 0.000 1.092 329 Y CA -1.137 57.071 58.100 0.180 0.000 1.131 329 Y CB 0.992 39.461 38.460 0.016 0.000 1.318 329 Y HN -0.071 nan 8.280 nan 0.000 0.510 330 D N -0.262 120.379 120.400 0.402 0.000 2.398 330 D HA 0.398 4.970 4.640 -0.114 0.000 0.210 330 D C 0.523 177.032 176.300 0.349 0.000 1.094 330 D CA 0.958 55.158 54.000 0.334 0.000 0.839 330 D CB 1.195 42.191 40.800 0.326 0.000 0.963 330 D HN 0.972 nan 8.370 nan 0.000 0.506 331 G N 0.123 109.069 108.800 0.242 0.000 2.302 331 G HA2 0.096 3.987 3.960 -0.114 0.000 0.264 331 G HA3 0.096 3.987 3.960 -0.114 0.000 0.264 331 G C -2.035 172.711 174.900 -0.257 0.000 1.335 331 G CA -1.016 44.048 45.100 -0.061 0.000 0.982 331 G HN 0.067 nan 8.290 nan 0.000 0.473 332 Y N -1.249 119.104 120.300 0.089 0.000 2.562 332 Y HA 0.665 5.146 4.550 -0.115 0.000 0.345 332 Y C -0.640 175.448 175.900 0.313 0.000 1.045 332 Y CA -0.726 57.576 58.100 0.335 0.000 1.028 332 Y CB 2.311 41.061 38.460 0.484 0.000 1.297 332 Y HN 0.658 nan 8.280 nan 0.000 0.463 333 F N 3.916 124.133 119.950 0.444 0.000 2.415 333 F HA 0.653 5.116 4.527 -0.107 0.000 0.348 333 F C -0.770 175.237 175.800 0.345 0.000 1.119 333 F CA -0.707 57.514 58.000 0.369 0.000 1.069 333 F CB 0.441 39.667 39.000 0.377 0.000 1.124 333 F HN 0.294 nan 8.300 nan 0.000 0.472 334 I N 5.698 126.299 120.570 0.052 0.000 2.321 334 I HA 0.207 4.308 4.170 -0.114 0.000 0.291 334 I C -0.613 175.462 176.117 -0.069 0.000 0.998 334 I CA -0.654 60.710 61.300 0.107 0.000 1.227 334 I CB 1.193 39.283 38.000 0.151 0.000 1.368 334 I HN 0.519 nan 8.210 nan 0.000 0.466 335 N N 5.927 124.727 118.700 0.167 0.000 2.707 335 N HA 0.086 4.758 4.740 -0.114 0.000 0.235 335 N C -0.662 174.930 175.510 0.138 0.000 1.028 335 N CA -0.318 52.820 53.050 0.146 0.000 0.906 335 N CB 0.763 39.353 38.487 0.172 0.000 1.131 335 N HN 0.384 nan 8.380 nan 0.000 0.509 336 Q N 2.452 122.156 119.800 -0.160 0.000 2.569 336 Q HA 0.183 4.455 4.340 -0.114 0.000 0.226 336 Q C -0.415 175.465 176.000 -0.201 0.000 1.136 336 Q CA -0.041 55.668 55.803 -0.157 0.000 0.947 336 Q CB 0.416 28.894 28.738 -0.433 0.000 1.218 336 Q HN 0.507 nan 8.270 nan 0.000 0.547 337 E N 1.049 121.228 120.200 -0.035 0.000 2.481 337 E HA 0.101 4.383 4.350 -0.114 0.000 0.198 337 E C -0.250 176.219 176.600 -0.218 0.000 1.027 337 E CA 0.064 56.436 56.400 -0.046 0.000 0.900 337 E CB 0.678 30.531 29.700 0.255 0.000 0.993 337 E HN 0.357 nan 8.360 nan 0.000 0.482 338 T N 0.930 115.322 114.554 -0.270 0.000 2.897 338 T HA 0.288 4.570 4.350 -0.114 0.000 0.294 338 T C 0.219 174.702 174.700 -0.362 0.000 1.004 338 T CA 0.257 62.172 62.100 -0.308 0.000 1.106 338 T CB 1.786 70.495 68.868 -0.266 0.000 0.949 338 T HN -0.093 nan 8.240 nan 0.000 0.520 339 T N 0.563 114.936 114.554 -0.302 0.000 2.838 339 T HA 0.790 5.072 4.350 -0.114 0.000 0.292 339 T C -0.313 174.285 174.700 -0.170 0.000 1.113 339 T CA 0.526 62.476 62.100 -0.250 0.000 1.008 339 T CB 1.309 70.008 68.868 -0.281 0.000 1.259 339 T HN 1.153 nan 8.240 nan 0.000 0.520 340 G N 1.183 109.910 108.800 -0.122 0.000 2.343 340 G HA2 0.050 3.942 3.960 -0.114 0.000 0.465 340 G HA3 0.050 3.942 3.960 -0.114 0.000 0.465 340 G C -0.245 174.625 174.900 -0.049 0.000 1.282 340 G CA 0.157 45.209 45.100 -0.080 0.000 0.996 340 G HN 0.586 nan 8.290 nan 0.000 0.521 341 D N -0.294 120.085 120.400 -0.034 0.000 2.219 341 D HA -0.033 4.539 4.640 -0.114 0.000 0.205 341 D C 2.612 178.902 176.300 -0.017 0.000 0.970 341 D CA 1.133 55.120 54.000 -0.022 0.000 0.851 341 D CB 0.070 40.860 40.800 -0.018 0.000 0.943 341 D HN 0.337 nan 8.370 nan 0.000 0.488 342 L N -0.084 121.133 121.223 -0.010 0.000 2.341 342 L HA -0.004 4.268 4.340 -0.114 0.000 0.214 342 L C 2.232 179.118 176.870 0.027 0.000 1.115 342 L CA 0.150 54.992 54.840 0.003 0.000 0.820 342 L CB 0.105 42.169 42.059 0.009 0.000 0.944 342 L HN -0.099 nan 8.230 nan 0.000 0.452 343 V N -0.212 119.716 119.914 0.024 0.000 2.535 343 V HA -0.161 3.891 4.120 -0.114 0.000 0.246 343 V C 2.389 178.500 176.094 0.029 0.000 1.045 343 V CA 1.256 63.593 62.300 0.061 0.000 1.058 343 V CB -0.325 31.452 31.823 -0.077 0.000 0.689 343 V HN 0.363 nan 8.190 nan 0.000 0.461 344 K N 0.539 120.928 120.400 -0.019 0.000 2.059 344 K HA -0.182 4.070 4.320 -0.114 0.000 0.212 344 K C -0.419 176.132 176.600 -0.081 0.000 1.050 344 K CA 2.028 58.288 56.287 -0.046 0.000 0.927 344 K CB -1.327 31.147 32.500 -0.043 0.000 0.714 344 K HN 0.465 nan 8.250 nan 0.000 0.447 345 P HA -0.034 nan 4.420 nan 0.000 0.242 345 P C 0.513 177.746 177.300 -0.112 0.000 1.197 345 P CA 0.873 63.911 63.100 -0.103 0.000 0.765 345 P CB 0.067 31.724 31.700 -0.071 0.000 0.936 346 L N -1.600 119.591 121.223 -0.053 0.000 2.628 346 L HA 0.259 4.531 4.340 -0.114 0.000 0.229 346 L C 2.251 179.107 176.870 -0.023 0.000 1.137 346 L CA 0.109 54.934 54.840 -0.024 0.000 0.909 346 L CB -0.615 41.475 42.059 0.052 0.000 1.137 346 L HN 0.015 nan 8.230 nan 0.000 0.470 347 G N 0.264 108.967 108.800 -0.161 0.000 2.446 347 G HA2 -0.303 3.589 3.960 -0.114 0.000 0.217 347 G HA3 -0.303 3.589 3.960 -0.114 0.000 0.217 347 G C 1.358 176.074 174.900 -0.307 0.000 1.168 347 G CA 0.794 45.754 45.100 -0.233 0.000 0.771 347 G HN 0.465 nan 8.290 nan 0.000 0.551 348 E N 0.362 120.274 120.200 -0.480 0.000 2.077 348 E HA -0.145 4.136 4.350 -0.114 0.000 0.193 348 E C 2.405 179.028 176.600 0.039 0.000 0.989 348 E CA 1.137 57.459 56.400 -0.130 0.000 0.800 348 E CB -0.114 29.529 29.700 -0.095 0.000 0.746 348 E HN 0.400 nan 8.360 nan 0.000 0.452 349 K N -0.142 120.272 120.400 0.024 0.000 2.097 349 K HA -0.158 4.093 4.320 -0.114 0.000 0.205 349 K C 2.129 178.753 176.600 0.040 0.000 1.050 349 K CA 1.438 57.799 56.287 0.123 0.000 0.938 349 K CB -0.152 32.415 32.500 0.111 0.000 0.718 349 K HN 0.149 nan 8.250 nan 0.000 0.442 350 M N 1.172 120.787 119.600 0.024 0.000 2.117 350 M HA -0.170 4.242 4.480 -0.114 0.000 0.262 350 M C 2.056 178.394 176.300 0.063 0.000 1.065 350 M CA 1.612 56.914 55.300 0.003 0.000 1.114 350 M CB -0.131 32.591 32.600 0.203 0.000 1.361 350 M HN -0.045 nan 8.290 nan 0.000 0.408 351 R N -0.694 119.924 120.500 0.197 0.000 2.073 351 R HA -0.165 4.107 4.340 -0.114 0.000 0.234 351 R C 2.109 178.472 176.300 0.105 0.000 1.134 351 R CA 1.690 57.888 56.100 0.163 0.000 0.952 351 R CB -0.248 30.130 30.300 0.130 0.000 0.850 351 R HN 0.437 nan 8.270 nan 0.000 0.433 352 Q N -0.243 119.631 119.800 0.123 0.000 2.170 352 Q HA -0.186 4.086 4.340 -0.114 0.000 0.203 352 Q C 1.823 177.874 176.000 0.085 0.000 0.976 352 Q CA 1.339 57.250 55.803 0.181 0.000 0.858 352 Q CB -0.314 28.608 28.738 0.308 0.000 0.907 352 Q HN 0.413 nan 8.270 nan 0.000 0.433 353 F N 0.676 120.314 119.950 -0.520 0.000 2.134 353 F HA -0.200 4.254 4.527 -0.122 0.000 0.299 353 F C 2.143 177.781 175.800 -0.270 0.000 1.097 353 F CA 1.224 58.650 58.000 -0.957 0.000 1.264 353 F CB 0.011 38.355 39.000 -1.092 0.000 1.001 353 F HN -0.003 nan 8.300 nan 0.000 0.479 354 M N -0.149 119.514 119.600 0.106 0.000 2.132 354 M HA -0.179 4.233 4.480 -0.114 0.000 0.263 354 M C 2.205 178.635 176.300 0.216 0.000 1.065 354 M CA 1.535 56.909 55.300 0.123 0.000 1.122 354 M CB -0.552 32.045 32.600 -0.005 0.000 1.365 354 M HN 0.239 nan 8.290 nan 0.000 0.411 355 L N -1.144 120.175 121.223 0.160 0.000 2.017 355 L HA -0.248 4.023 4.340 -0.114 0.000 0.208 355 L C 2.625 179.591 176.870 0.160 0.000 1.073 355 L CA 1.502 56.436 54.840 0.158 0.000 0.745 355 L CB -0.893 41.252 42.059 0.143 0.000 0.894 355 L HN 0.247 nan 8.230 nan 0.000 0.432 356 Y N 0.551 120.909 120.300 0.096 0.000 2.165 356 Y HA -0.305 4.173 4.550 -0.120 0.000 0.286 356 Y C 2.725 178.682 175.900 0.095 0.000 1.155 356 Y CA 1.729 59.896 58.100 0.112 0.000 1.164 356 Y CB -0.378 38.200 38.460 0.197 0.000 0.978 356 Y HN 0.073 nan 8.280 nan 0.000 0.513 357 S N 0.407 116.045 115.700 -0.102 0.000 2.383 357 S HA -0.200 4.202 4.470 -0.114 0.000 0.229 357 S C 1.873 176.438 174.600 -0.059 0.000 1.030 357 S CA 1.475 59.613 58.200 -0.103 0.000 1.002 357 S CB -0.225 63.092 63.200 0.194 0.000 0.829 357 S HN 0.390 nan 8.310 nan 0.000 0.467 358 K N 1.474 121.879 120.400 0.009 0.000 2.057 358 K HA -0.027 4.224 4.320 -0.114 0.000 0.206 358 K C 1.989 178.563 176.600 -0.042 0.000 1.050 358 K CA 1.139 57.431 56.287 0.007 0.000 0.935 358 K CB -0.505 32.027 32.500 0.054 0.000 0.715 358 K HN 0.528 nan 8.250 nan 0.000 0.439 359 E N -0.222 119.934 120.200 -0.074 0.000 2.051 359 E HA -0.204 4.078 4.350 -0.114 0.000 0.192 359 E C 2.012 178.547 176.600 -0.109 0.000 0.991 359 E CA 1.161 57.518 56.400 -0.072 0.000 0.799 359 E CB -0.305 29.375 29.700 -0.034 0.000 0.748 359 E HN 0.277 nan 8.360 nan 0.000 0.449 360 Y N 1.196 121.265 120.300 -0.385 0.000 2.200 360 Y HA -0.163 4.318 4.550 -0.116 0.000 0.290 360 Y C 2.190 178.008 175.900 -0.136 0.000 1.137 360 Y CA 1.259 59.178 58.100 -0.301 0.000 1.163 360 Y CB -0.348 37.810 38.460 -0.503 0.000 0.988 360 Y HN -0.005 nan 8.280 nan 0.000 0.518 361 A N 0.354 123.077 122.820 -0.162 0.000 1.972 361 A HA -0.091 4.160 4.320 -0.114 0.000 0.219 361 A C 2.395 179.892 177.584 -0.145 0.000 1.169 361 A CA 1.735 53.687 52.037 -0.143 0.000 0.635 361 A CB -1.366 17.615 19.000 -0.031 0.000 0.810 361 A HN 0.586 nan 8.150 nan 0.000 0.446 362 A N -0.197 122.552 122.820 -0.119 0.000 1.898 362 A HA -0.119 4.133 4.320 -0.114 0.000 0.216 362 A C 2.117 179.633 177.584 -0.113 0.000 1.181 362 A CA 1.814 53.798 52.037 -0.088 0.000 0.620 362 A CB -0.429 18.540 19.000 -0.053 0.000 0.819 362 A HN 0.535 nan 8.150 nan 0.000 0.442 363 K N 0.237 120.539 120.400 -0.164 0.000 2.103 363 K HA -0.121 4.130 4.320 -0.114 0.000 0.207 363 K C 1.463 177.946 176.600 -0.196 0.000 1.048 363 K CA 1.882 58.072 56.287 -0.161 0.000 0.930 363 K CB -0.246 32.161 32.500 -0.155 0.000 0.716 363 K HN 0.476 nan 8.250 nan 0.000 0.444 364 V N -1.341 118.387 119.914 -0.311 0.000 3.577 364 V HA 0.129 4.180 4.120 -0.114 0.000 0.294 364 V C -0.379 175.659 176.094 -0.092 0.000 1.317 364 V CA -0.057 62.105 62.300 -0.229 0.000 1.169 364 V CB -0.726 30.887 31.823 -0.349 0.000 1.011 364 V HN 0.357 nan 8.190 nan 0.000 0.426 365 N N 1.501 120.159 118.700 -0.070 0.000 2.754 365 N HA -0.260 4.412 4.740 -0.114 0.000 0.248 365 N C -0.176 175.363 175.510 0.048 0.000 1.093 365 N CA 1.540 54.579 53.050 -0.017 0.000 0.699 365 N CB -1.957 36.525 38.487 -0.007 0.000 1.016 365 N HN 0.987 nan 8.380 nan 0.000 0.552 366 H N -0.950 118.073 119.070 -0.079 0.000 2.596 366 H HA 0.334 4.821 4.556 -0.114 0.000 0.240 366 H C -2.657 172.639 175.328 -0.053 0.000 1.406 366 H CA -1.088 54.927 56.048 -0.055 0.000 1.504 366 H CB 0.891 30.623 29.762 -0.051 0.000 1.688 366 H HN -0.066 nan 8.280 nan 0.000 0.546 367 P HA 0.081 nan 4.420 nan 0.000 0.267 367 P C -0.312 176.906 177.300 -0.137 0.000 1.200 367 P CA 0.092 63.117 63.100 -0.124 0.000 0.772 367 P CB 0.838 32.478 31.700 -0.099 0.000 0.855 368 I N -1.927 118.604 120.570 -0.065 0.000 2.892 368 I HA 0.633 4.735 4.170 -0.114 0.000 0.306 368 I C -0.680 175.379 176.117 -0.096 0.000 1.078 368 I CA -1.238 60.025 61.300 -0.063 0.000 1.032 368 I CB 2.663 40.623 38.000 -0.066 0.000 1.229 368 I HN 0.034 nan 8.210 nan 0.000 0.435 369 K N 2.249 122.581 120.400 -0.113 0.000 2.221 369 K HA 0.559 4.810 4.320 -0.114 0.000 0.243 369 K C -1.812 174.577 176.600 -0.351 0.000 0.968 369 K CA -0.766 55.433 56.287 -0.148 0.000 0.846 369 K CB 1.948 34.426 32.500 -0.036 0.000 1.141 369 K HN 0.448 nan 8.250 nan 0.000 0.434 370 Y N -0.069 120.239 120.300 0.013 0.000 2.429 370 Y HA 0.287 4.769 4.550 -0.113 0.000 0.342 370 Y C -0.087 175.815 175.900 0.003 0.000 1.004 370 Y CA -0.547 57.578 58.100 0.042 0.000 1.075 370 Y CB 2.317 40.874 38.460 0.162 0.000 1.214 370 Y HN 0.429 nan 8.280 nan 0.000 0.455 371 S N 3.433 119.211 115.700 0.129 0.000 2.482 371 S HA 0.374 4.776 4.470 -0.114 0.000 0.303 371 S C -1.634 172.808 174.600 -0.264 0.000 1.091 371 S CA -0.816 57.380 58.200 -0.007 0.000 1.057 371 S CB 1.203 64.425 63.200 0.037 0.000 1.031 371 S HN 0.682 nan 8.310 nan 0.000 0.485 372 W N 4.308 125.368 121.300 -0.401 0.000 2.683 372 W HA 0.423 5.036 4.660 -0.078 0.000 0.329 372 W C -2.000 174.230 176.519 -0.481 0.000 1.037 372 W CA -0.904 56.194 57.345 -0.411 0.000 1.232 372 W CB 0.895 30.269 29.460 -0.144 0.000 1.390 372 W HN 0.717 nan 8.180 nan 0.000 0.465 373 Y N 4.855 124.516 120.300 -1.065 0.000 2.359 373 Y HA 0.010 4.491 4.550 -0.115 0.000 0.330 373 Y C 0.875 176.271 175.900 -0.841 0.000 1.143 373 Y CA 0.677 58.391 58.100 -0.642 0.000 1.318 373 Y CB 0.640 38.949 38.460 -0.253 0.000 1.234 373 Y HN 0.410 nan 8.280 nan 0.000 0.522 374 D N 4.794 124.812 120.400 -0.636 0.000 2.422 374 D HA 0.219 4.791 4.640 -0.114 0.000 0.263 374 D C -0.173 176.346 176.300 0.365 0.000 1.334 374 D CA 0.933 54.862 54.000 -0.118 0.000 1.105 374 D CB -0.056 40.664 40.800 -0.133 0.000 1.107 374 D HN 0.694 nan 8.370 nan 0.000 0.522 375 A N 4.418 127.368 122.820 0.216 0.000 1.702 375 A HA 0.199 4.450 4.320 -0.114 0.000 0.151 375 A C 0.617 178.235 177.584 0.057 0.000 1.611 375 A CA -0.361 51.759 52.037 0.138 0.000 1.414 375 A CB -0.319 18.723 19.000 0.070 0.000 1.183 375 A HN 0.474 nan 8.150 nan 0.000 0.917 376 M N 3.530 123.137 119.600 0.010 0.000 2.268 376 M HA 0.280 4.692 4.480 -0.114 0.000 0.349 376 M C 0.524 177.097 176.300 0.455 0.000 1.485 376 M CA 0.279 55.657 55.300 0.130 0.000 1.094 376 M CB 0.334 32.953 32.600 0.033 0.000 1.843 376 M HN 0.725 nan 8.290 nan 0.000 0.460 377 T N 2.648 117.458 114.554 0.427 0.000 2.788 377 T HA 0.067 4.349 4.350 -0.114 0.000 0.287 377 T C 0.664 175.710 174.700 0.577 0.000 1.007 377 T CA -0.353 62.096 62.100 0.581 0.000 1.005 377 T CB 0.582 69.757 68.868 0.512 0.000 1.012 377 T HN 0.718 nan 8.240 nan 0.000 0.530 378 Y N 1.664 122.149 120.300 0.309 0.000 2.224 378 Y HA -0.023 4.511 4.550 -0.027 0.000 0.289 378 Y C 1.978 177.840 175.900 -0.063 0.000 1.146 378 Y CA 1.821 59.922 58.100 0.001 0.000 1.182 378 Y CB -0.273 38.004 38.460 -0.304 0.000 0.983 378 Y HN 0.773 nan 8.280 nan 0.000 0.524 379 N N -3.516 115.093 118.700 -0.152 0.000 2.193 379 N HA 0.052 4.723 4.740 -0.114 0.000 0.210 379 N C -0.418 174.710 175.510 -0.637 0.000 1.215 379 N CA 0.076 52.805 53.050 -0.535 0.000 0.901 379 N CB 0.467 38.444 38.487 -0.850 0.000 1.060 379 N HN 0.126 nan 8.380 nan 0.000 0.508 380 Y N 0.434 120.763 120.300 0.049 0.000 2.682 380 Y HA 0.438 4.923 4.550 -0.108 0.000 0.251 380 Y C 1.310 177.196 175.900 -0.023 0.000 1.172 380 Y CA -0.383 57.702 58.100 -0.024 0.000 1.186 380 Y CB 0.405 38.795 38.460 -0.116 0.000 1.216 380 Y HN 0.009 nan 8.280 nan 0.000 0.540 381 G N 1.350 110.197 108.800 0.079 0.000 2.601 381 G HA2 -0.335 3.556 3.960 -0.114 0.000 0.252 381 G HA3 -0.335 3.556 3.960 -0.114 0.000 0.252 381 G C -0.174 174.746 174.900 0.034 0.000 1.294 381 G CA -0.394 44.713 45.100 0.012 0.000 0.912 381 G HN 0.383 nan 8.290 nan 0.000 0.574 382 R N -0.108 120.350 120.500 -0.070 0.000 2.370 382 R HA 0.495 4.766 4.340 -0.114 0.000 0.309 382 R C -0.979 175.312 176.300 -0.015 0.000 1.059 382 R CA -0.165 55.867 56.100 -0.114 0.000 0.981 382 R CB -0.051 30.079 30.300 -0.284 0.000 0.972 382 R HN 1.027 nan 8.270 nan 0.000 0.437 383 Y N 4.868 125.087 120.300 -0.135 0.000 2.299 383 Y HA 0.186 4.665 4.550 -0.119 0.000 0.318 383 Y C -1.477 174.430 175.900 0.012 0.000 1.205 383 Y CA -0.949 57.097 58.100 -0.090 0.000 1.106 383 Y CB 0.739 39.188 38.460 -0.019 0.000 1.246 383 Y HN 0.646 nan 8.280 nan 0.000 0.415 384 H N 6.008 124.863 119.070 -0.359 0.000 2.767 384 H HA 0.208 4.695 4.556 -0.115 0.000 0.316 384 H C 0.257 175.222 175.328 -0.606 0.000 1.059 384 H CA 0.196 56.079 56.048 -0.275 0.000 1.461 384 H CB 1.522 31.249 29.762 -0.058 0.000 1.475 384 H HN 0.824 nan 8.280 nan 0.000 0.531 385 Q N 1.239 120.973 119.800 -0.111 0.000 2.392 385 Q HA -0.020 4.251 4.340 -0.114 0.000 0.203 385 Q C -0.315 175.740 176.000 0.091 0.000 0.917 385 Q CA -0.005 55.786 55.803 -0.020 0.000 0.939 385 Q CB 0.544 29.403 28.738 0.201 0.000 1.063 385 Q HN 0.665 nan 8.270 nan 0.000 0.516 386 D N 0.392 120.869 120.400 0.128 0.000 2.708 386 D HA -0.161 4.410 4.640 -0.114 0.000 0.236 386 D C 0.228 176.663 176.300 0.226 0.000 1.146 386 D CA 1.314 55.416 54.000 0.169 0.000 0.662 386 D CB -1.277 39.617 40.800 0.156 0.000 1.059 386 D HN 0.518 nan 8.370 nan 0.000 0.428 387 G N -1.200 107.764 108.800 0.274 0.000 2.320 387 G HA2 0.343 4.235 3.960 -0.114 0.000 0.297 387 G HA3 0.343 4.235 3.960 -0.114 0.000 0.297 387 G C -1.783 173.284 174.900 0.277 0.000 1.344 387 G CA -0.871 44.382 45.100 0.255 0.000 0.851 387 G HN 0.175 nan 8.290 nan 0.000 0.567 388 L N 1.057 122.291 121.223 0.017 0.000 2.292 388 L HA 0.837 5.109 4.340 -0.114 0.000 0.284 388 L C 0.784 177.723 176.870 0.116 0.000 1.065 388 L CA 1.318 56.047 54.840 -0.185 0.000 0.806 388 L CB 0.960 42.765 42.059 -0.424 0.000 1.175 388 L HN 1.488 nan 8.230 nan 0.000 0.431 389 G N 3.317 112.239 108.800 0.203 0.000 2.664 389 G HA2 0.202 4.094 3.960 -0.114 0.000 0.303 389 G HA3 0.202 4.094 3.960 -0.114 0.000 0.303 389 G C -0.088 174.978 174.900 0.276 0.000 1.243 389 G CA 0.232 45.517 45.100 0.307 0.000 0.826 389 G HN 0.508 nan 8.290 nan 0.000 0.498 390 E N -0.349 119.920 120.200 0.116 0.000 2.338 390 E HA -0.075 4.207 4.350 -0.114 0.000 0.197 390 E C 0.867 177.484 176.600 0.029 0.000 1.007 390 E CA 1.284 57.670 56.400 -0.022 0.000 0.849 390 E CB -0.136 29.381 29.700 -0.305 0.000 0.774 390 E HN 0.504 nan 8.360 nan 0.000 0.506 391 Y N 1.266 121.799 120.300 0.389 0.000 2.449 391 Y HA 0.161 4.641 4.550 -0.117 0.000 0.254 391 Y C 1.025 177.149 175.900 0.375 0.000 1.140 391 Y CA 0.538 58.879 58.100 0.402 0.000 1.272 391 Y CB 0.260 38.999 38.460 0.464 0.000 1.114 391 Y HN 0.262 nan 8.280 nan 0.000 0.525 392 N N -2.171 116.808 118.700 0.466 0.000 2.082 392 N HA -0.064 4.608 4.740 -0.114 0.000 0.228 392 N C 0.978 176.626 175.510 0.231 0.000 1.341 392 N CA -0.191 53.145 53.050 0.477 0.000 0.873 392 N CB -1.339 37.597 38.487 0.748 0.000 1.137 392 N HN 0.308 nan 8.380 nan 0.000 0.505 393 Y N 0.321 120.658 120.300 0.061 0.000 2.333 393 Y HA 0.009 4.483 4.550 -0.127 0.000 0.290 393 Y C 1.646 177.461 175.900 -0.142 0.000 1.144 393 Y CA 0.942 59.020 58.100 -0.036 0.000 1.228 393 Y CB -0.505 37.942 38.460 -0.022 0.000 0.985 393 Y HN -0.065 nan 8.280 nan 0.000 0.542 394 Q N 0.375 119.578 119.800 -0.995 0.000 2.181 394 Q HA -0.106 4.166 4.340 -0.114 0.000 0.205 394 Q C 1.525 177.134 176.000 -0.653 0.000 0.980 394 Q CA 1.987 57.160 55.803 -1.049 0.000 0.862 394 Q CB -0.590 27.071 28.738 -1.796 0.000 0.905 394 Q HN 0.629 nan 8.270 nan 0.000 0.429 395 F N -1.081 118.693 119.950 -0.294 0.000 2.502 395 F HA -0.034 4.461 4.527 -0.053 0.000 0.298 395 F C 1.670 177.367 175.800 -0.172 0.000 1.111 395 F CA 0.751 58.548 58.000 -0.337 0.000 1.445 395 F CB 0.014 38.579 39.000 -0.724 0.000 1.081 395 F HN 0.126 nan 8.300 nan 0.000 0.558 396 M N -0.818 118.818 119.600 0.061 0.000 2.337 396 M HA 0.091 4.502 4.480 -0.114 0.000 0.256 396 M C 0.534 176.864 176.300 0.050 0.000 1.075 396 M CA 0.251 55.605 55.300 0.091 0.000 1.024 396 M CB -0.626 32.028 32.600 0.090 0.000 1.429 396 M HN 0.064 nan 8.290 nan 0.000 0.497 397 Q N 3.556 123.356 119.800 0.001 0.000 2.289 397 Q HA 0.118 4.390 4.340 -0.114 0.000 0.273 397 Q C -2.182 173.820 176.000 0.002 0.000 1.029 397 Q CA -1.438 54.372 55.803 0.012 0.000 0.896 397 Q CB 0.995 29.720 28.738 -0.021 0.000 1.182 397 Q HN 0.043 nan 8.270 nan 0.000 0.385 398 P HA 0.069 nan 4.420 nan 0.000 0.274 398 P C -1.074 176.228 177.300 0.004 0.000 1.237 398 P CA 0.017 63.125 63.100 0.014 0.000 0.793 398 P CB 0.663 32.368 31.700 0.007 0.000 0.977 399 E N 1.006 121.216 120.200 0.017 0.000 2.256 399 E HA 0.342 4.623 4.350 -0.114 0.000 0.243 399 E C 1.181 177.791 176.600 0.015 0.000 0.925 399 E CA -0.275 56.134 56.400 0.015 0.000 0.748 399 E CB 0.542 30.259 29.700 0.028 0.000 1.206 399 E HN 0.726 nan 8.360 nan 0.000 0.428 400 G N 4.591 113.393 108.800 0.002 0.000 2.698 400 G HA2 -0.499 3.392 3.960 -0.114 0.000 0.337 400 G HA3 -0.499 3.392 3.960 -0.114 0.000 0.337 400 G C 1.046 175.952 174.900 0.009 0.000 1.196 400 G CA 1.004 46.104 45.100 0.000 0.000 0.965 400 G HN 0.554 nan 8.290 nan 0.000 0.550 401 D N 1.214 121.623 120.400 0.015 0.000 2.264 401 D HA 0.044 4.615 4.640 -0.114 0.000 0.208 401 D C 1.132 177.452 176.300 0.034 0.000 0.966 401 D CA 1.525 55.538 54.000 0.022 0.000 0.864 401 D CB -0.034 40.778 40.800 0.020 0.000 0.933 401 D HN 0.554 nan 8.370 nan 0.000 0.499 402 K N -0.209 120.214 120.400 0.038 0.000 2.221 402 K HA 0.517 4.769 4.320 -0.114 0.000 0.243 402 K C -0.580 176.056 176.600 0.061 0.000 0.968 402 K CA -1.119 55.199 56.287 0.053 0.000 0.846 402 K CB 2.868 35.401 32.500 0.055 0.000 1.141 402 K HN -0.068 nan 8.250 nan 0.000 0.434 403 V N -1.807 118.156 119.914 0.082 0.000 3.040 403 V HA 0.421 4.473 4.120 -0.114 0.000 0.312 403 V C -2.558 173.610 176.094 0.123 0.000 1.115 403 V CA -2.056 60.300 62.300 0.093 0.000 0.998 403 V CB 1.792 33.679 31.823 0.107 0.000 1.042 403 V HN 0.514 nan 8.190 nan 0.000 0.433 404 P HA 0.227 nan 4.420 nan 0.000 0.207 404 P C 0.371 177.790 177.300 0.198 0.000 1.212 404 P CA 1.446 64.627 63.100 0.136 0.000 0.914 404 P CB 0.023 31.770 31.700 0.077 0.000 0.750 405 A N 0.408 123.328 122.820 0.167 0.000 2.366 405 A HA 0.140 4.391 4.320 -0.114 0.000 0.272 405 A C 0.960 178.696 177.584 0.254 0.000 1.135 405 A CA -0.226 51.959 52.037 0.248 0.000 0.804 405 A CB -0.327 18.830 19.000 0.261 0.000 1.064 405 A HN 0.116 nan 8.150 nan 0.000 0.499 406 D N 1.272 121.829 120.400 0.261 0.000 2.120 406 D HA -0.046 4.526 4.640 -0.114 0.000 0.202 406 D C -0.117 176.367 176.300 0.307 0.000 0.972 406 D CA 1.104 55.248 54.000 0.240 0.000 0.837 406 D CB 0.191 41.109 40.800 0.197 0.000 0.989 406 D HN 0.572 nan 8.370 nan 0.000 0.469 407 N N -0.192 118.706 118.700 0.332 0.000 2.319 407 N HA 0.322 4.994 4.740 -0.114 0.000 0.305 407 N C -1.276 174.519 175.510 0.475 0.000 1.103 407 N CA -0.475 52.842 53.050 0.444 0.000 0.815 407 N CB 2.206 40.867 38.487 0.290 0.000 1.288 407 N HN -0.036 nan 8.380 nan 0.000 0.493 408 F N 1.118 121.315 119.950 0.411 0.000 2.507 408 F HA 0.508 4.966 4.527 -0.115 0.000 0.325 408 F C -1.257 174.764 175.800 0.369 0.000 1.116 408 F CA -1.088 57.134 58.000 0.370 0.000 0.930 408 F CB 1.121 40.313 39.000 0.321 0.000 1.146 408 F HN 0.353 nan 8.300 nan 0.000 0.447 409 F N 5.840 125.620 119.950 -0.283 0.000 2.347 409 F HA 0.701 5.158 4.527 -0.117 0.000 0.366 409 F C -0.136 175.315 175.800 -0.582 0.000 1.107 409 F CA -0.659 57.209 58.000 -0.220 0.000 1.058 409 F CB 0.521 39.463 39.000 -0.096 0.000 1.236 409 F HN 0.635 nan 8.300 nan 0.000 0.456 410 A N 5.016 127.676 122.820 -0.266 0.000 2.401 410 A HA 0.207 4.458 4.320 -0.114 0.000 0.259 410 A C 0.069 177.478 177.584 -0.292 0.000 1.103 410 A CA -0.489 51.491 52.037 -0.095 0.000 0.789 410 A CB 0.162 19.215 19.000 0.089 0.000 1.035 410 A HN 0.847 nan 8.150 nan 0.000 0.491 411 N N 0.506 119.056 118.700 -0.250 0.000 2.340 411 N HA 0.130 4.801 4.740 -0.114 0.000 0.236 411 N C 0.330 175.727 175.510 -0.187 0.000 1.296 411 N CA 0.211 53.030 53.050 -0.384 0.000 0.896 411 N CB -0.065 38.266 38.487 -0.261 0.000 1.127 411 N HN 0.463 nan 8.380 nan 0.000 0.442 412 F N -0.192 119.803 119.950 0.075 0.000 2.502 412 F HA 0.052 4.513 4.527 -0.110 0.000 0.298 412 F C 0.975 176.618 175.800 -0.262 0.000 1.111 412 F CA 0.689 58.687 58.000 -0.004 0.000 1.445 412 F CB -0.513 38.459 39.000 -0.046 0.000 1.081 412 F HN 0.521 nan 8.300 nan 0.000 0.558 413 N N 0.581 119.269 118.700 -0.020 0.000 2.466 413 N HA -0.000 4.671 4.740 -0.114 0.000 0.251 413 N C -0.017 175.442 175.510 -0.085 0.000 1.164 413 N CA -0.424 52.556 53.050 -0.118 0.000 0.888 413 N CB -0.073 38.405 38.487 -0.016 0.000 1.177 413 N HN 0.275 nan 8.380 nan 0.000 0.498 414 W N 1.443 122.754 121.300 0.018 0.000 2.034 414 W HA 0.308 4.899 4.660 -0.114 0.000 0.357 414 W C -0.049 176.473 176.519 0.006 0.000 1.326 414 W CA -0.302 57.047 57.345 0.008 0.000 1.318 414 W CB 0.057 29.511 29.460 -0.009 0.000 1.193 414 W HN 0.068 nan 8.180 nan 0.000 0.620 415 D N -1.905 118.726 120.400 0.384 0.000 2.768 415 D HA 0.134 4.705 4.640 -0.114 0.000 0.327 415 D C 0.598 177.051 176.300 0.255 0.000 1.302 415 D CA -0.853 53.298 54.000 0.251 0.000 0.897 415 D CB 1.047 41.904 40.800 0.097 0.000 1.420 415 D HN 0.302 nan 8.370 nan 0.000 0.494 416 K N -0.447 120.055 120.400 0.170 0.000 2.032 416 K HA -0.125 4.126 4.320 -0.114 0.000 0.209 416 K C 1.892 178.555 176.600 0.106 0.000 1.048 416 K CA 1.709 58.072 56.287 0.127 0.000 0.927 416 K CB -0.553 32.003 32.500 0.093 0.000 0.712 416 K HN 0.443 nan 8.250 nan 0.000 0.441 417 A N 1.378 124.259 122.820 0.102 0.000 1.902 417 A HA -0.177 4.075 4.320 -0.114 0.000 0.217 417 A C 1.929 179.591 177.584 0.131 0.000 1.181 417 A CA 1.736 53.833 52.037 0.101 0.000 0.623 417 A CB -0.341 18.709 19.000 0.084 0.000 0.818 417 A HN 0.331 nan 8.150 nan 0.000 0.443 418 K N -0.334 120.146 120.400 0.135 0.000 2.097 418 K HA -0.105 4.147 4.320 -0.114 0.000 0.205 418 K C 1.725 178.414 176.600 0.147 0.000 1.050 418 K CA 1.356 57.732 56.287 0.148 0.000 0.938 418 K CB -0.191 32.407 32.500 0.164 0.000 0.718 418 K HN 0.377 nan 8.250 nan 0.000 0.442 419 N N 1.283 120.052 118.700 0.115 0.000 2.142 419 N HA -0.135 4.537 4.740 -0.114 0.000 0.186 419 N C 1.198 176.714 175.510 0.010 0.000 1.023 419 N CA 1.238 54.300 53.050 0.020 0.000 0.852 419 N CB -0.345 38.120 38.487 -0.035 0.000 0.998 419 N HN 0.144 nan 8.380 nan 0.000 0.424 420 D N -0.197 120.229 120.400 0.043 0.000 2.123 420 D HA -0.178 4.394 4.640 -0.114 0.000 0.196 420 D C 1.799 178.113 176.300 0.023 0.000 0.992 420 D CA 0.889 54.902 54.000 0.021 0.000 0.833 420 D CB -0.468 40.355 40.800 0.039 0.000 0.954 420 D HN 0.348 nan 8.370 nan 0.000 0.455 421 Y N 1.220 121.502 120.300 -0.029 0.000 2.200 421 Y HA -0.207 4.272 4.550 -0.119 0.000 0.290 421 Y C 2.475 178.343 175.900 -0.055 0.000 1.137 421 Y CA 1.619 59.696 58.100 -0.039 0.000 1.163 421 Y CB -0.182 38.269 38.460 -0.014 0.000 0.988 421 Y HN -0.099 nan 8.280 nan 0.000 0.518 422 T N 0.826 115.459 114.554 0.131 0.000 2.684 422 T HA -0.227 4.055 4.350 -0.114 0.000 0.267 422 T C 1.902 176.559 174.700 -0.072 0.000 1.036 422 T CA 2.066 64.180 62.100 0.023 0.000 1.148 422 T CB -0.462 68.397 68.868 -0.016 0.000 0.863 422 T HN 0.298 nan 8.240 nan 0.000 0.436 423 I N 1.202 121.714 120.570 -0.096 0.000 2.179 423 I HA -0.199 3.902 4.170 -0.114 0.000 0.242 423 I C 2.866 178.914 176.117 -0.116 0.000 1.088 423 I CA 1.202 62.425 61.300 -0.129 0.000 1.357 423 I CB -0.446 37.470 38.000 -0.140 0.000 1.051 423 I HN 0.191 nan 8.210 nan 0.000 0.409 424 A N 0.118 122.850 122.820 -0.147 0.000 1.902 424 A HA -0.199 4.052 4.320 -0.114 0.000 0.217 424 A C 2.382 179.869 177.584 -0.162 0.000 1.181 424 A CA 2.441 54.371 52.037 -0.178 0.000 0.623 424 A CB -1.053 17.768 19.000 -0.299 0.000 0.818 424 A HN 0.395 nan 8.150 nan 0.000 0.443 425 T N 0.158 114.590 114.554 -0.204 0.000 2.737 425 T HA 0.044 4.325 4.350 -0.114 0.000 0.265 425 T C 2.270 176.961 174.700 -0.016 0.000 1.038 425 T CA 1.468 63.491 62.100 -0.129 0.000 1.144 425 T CB -0.455 68.359 68.868 -0.090 0.000 0.866 425 T HN 0.587 nan 8.240 nan 0.000 0.434 426 A N 2.152 124.945 122.820 -0.045 0.000 1.883 426 A HA -0.185 4.066 4.320 -0.114 0.000 0.217 426 A C 2.140 179.721 177.584 -0.005 0.000 1.186 426 A CA 2.015 54.034 52.037 -0.029 0.000 0.624 426 A CB -1.001 17.960 19.000 -0.065 0.000 0.822 426 A HN 0.616 nan 8.150 nan 0.000 0.444 427 N N -2.017 116.677 118.700 -0.011 0.000 2.104 427 N HA -0.237 4.434 4.740 -0.114 0.000 0.190 427 N C 1.560 177.090 175.510 0.032 0.000 1.024 427 N CA 1.545 54.596 53.050 0.001 0.000 0.853 427 N CB -0.248 38.236 38.487 -0.006 0.000 1.008 427 N HN 0.741 nan 8.380 nan 0.000 0.424 428 W N 2.437 123.663 121.300 -0.124 0.000 2.388 428 W HA 0.003 4.580 4.660 -0.138 0.000 0.294 428 W C 1.811 178.266 176.519 -0.108 0.000 1.212 428 W CA 0.915 58.183 57.345 -0.128 0.000 1.271 428 W CB -0.102 29.250 29.460 -0.179 0.000 1.126 428 W HN 0.064 nan 8.180 nan 0.000 0.535 429 I N -1.613 118.972 120.570 0.024 0.000 3.564 429 I HA 0.391 4.493 4.170 -0.114 0.000 0.294 429 I C 1.415 177.470 176.117 -0.102 0.000 1.289 429 I CA 0.904 62.159 61.300 -0.076 0.000 1.325 429 I CB -0.794 37.252 38.000 0.077 0.000 1.039 429 I HN 0.140 nan 8.210 nan 0.000 0.474 430 G N 1.900 110.646 108.800 -0.090 0.000 2.203 430 G HA2 -0.175 3.717 3.960 -0.114 0.000 0.231 430 G HA3 -0.175 3.717 3.960 -0.114 0.000 0.231 430 G C -0.193 174.694 174.900 -0.021 0.000 1.058 430 G CA -0.463 44.595 45.100 -0.071 0.000 0.781 430 G HN 0.369 nan 8.290 nan 0.000 0.496 431 R N -0.484 120.014 120.500 -0.003 0.000 2.803 431 R HA 0.460 4.732 4.340 -0.114 0.000 0.276 431 R C -0.174 176.138 176.300 0.020 0.000 0.978 431 R CA -1.336 54.778 56.100 0.023 0.000 0.939 431 R CB 0.899 31.221 30.300 0.037 0.000 1.179 431 R HN 0.222 nan 8.270 nan 0.000 0.472 432 N N 2.353 121.081 118.700 0.046 0.000 2.452 432 N HA 0.085 4.757 4.740 -0.114 0.000 0.266 432 N C -1.773 173.742 175.510 0.009 0.000 1.175 432 N CA -1.554 51.529 53.050 0.055 0.000 0.945 432 N CB 0.925 39.478 38.487 0.110 0.000 1.063 432 N HN 0.163 nan 8.380 nan 0.000 0.472 433 P HA -0.118 nan 4.420 nan 0.000 0.218 433 P C 0.338 177.461 177.300 -0.293 0.000 1.146 433 P CA 1.322 64.288 63.100 -0.224 0.000 0.813 433 P CB -0.042 31.445 31.700 -0.354 0.000 0.778 434 Y N -0.675 119.573 120.300 -0.088 0.000 2.578 434 Y HA -0.054 4.428 4.550 -0.113 0.000 0.297 434 Y C 1.467 177.241 175.900 -0.211 0.000 1.176 434 Y CA 0.700 58.698 58.100 -0.170 0.000 1.315 434 Y CB -0.909 37.476 38.460 -0.124 0.000 1.031 434 Y HN -0.024 nan 8.280 nan 0.000 0.524 435 D N -0.677 119.761 120.400 0.063 0.000 2.349 435 D HA 0.022 4.593 4.640 -0.114 0.000 0.224 435 D C -0.056 176.409 176.300 0.275 0.000 1.029 435 D CA 0.450 54.572 54.000 0.204 0.000 0.879 435 D CB 0.189 41.142 40.800 0.254 0.000 0.906 435 D HN -0.025 nan 8.370 nan 0.000 0.528 436 V N 1.291 121.239 119.914 0.057 0.000 2.394 436 V HA 0.268 4.319 4.120 -0.114 0.000 0.282 436 V C -0.229 175.818 176.094 -0.080 0.000 1.031 436 V CA -0.611 61.785 62.300 0.160 0.000 0.881 436 V CB 0.973 32.821 31.823 0.041 0.000 0.982 436 V HN -0.103 nan 8.190 nan 0.000 0.451 437 F N 3.315 123.279 119.950 0.023 0.000 2.361 437 F HA 0.638 5.095 4.527 -0.118 0.000 0.364 437 F C 0.735 176.298 175.800 -0.395 0.000 1.117 437 F CA -0.600 57.323 58.000 -0.129 0.000 1.071 437 F CB 1.320 40.289 39.000 -0.050 0.000 1.188 437 F HN 0.547 nan 8.300 nan 0.000 0.464 438 A N 3.038 125.671 122.820 -0.312 0.000 2.451 438 A HA 0.521 4.773 4.320 -0.114 0.000 0.266 438 A C 0.675 178.098 177.584 -0.269 0.000 1.119 438 A CA -0.099 51.629 52.037 -0.515 0.000 0.786 438 A CB -0.233 18.105 19.000 -1.104 0.000 1.061 438 A HN 0.881 nan 8.150 nan 0.000 0.503 439 G N 1.589 110.262 108.800 -0.213 0.000 2.442 439 G HA2 0.493 4.384 3.960 -0.114 0.000 0.249 439 G HA3 0.493 4.384 3.960 -0.114 0.000 0.249 439 G C -0.345 174.933 174.900 0.630 0.000 1.263 439 G CA -0.477 44.600 45.100 -0.039 0.000 0.846 439 G HN 0.718 nan 8.290 nan 0.000 0.555 440 L N 1.792 123.393 121.223 0.630 0.000 2.325 440 L HA 0.348 4.620 4.340 -0.114 0.000 0.281 440 L C 0.068 177.173 176.870 0.392 0.000 1.004 440 L CA -0.843 54.290 54.840 0.488 0.000 0.823 440 L CB 2.146 44.433 42.059 0.379 0.000 1.236 440 L HN 0.380 nan 8.230 nan 0.000 0.415 441 E N 4.081 124.258 120.200 -0.038 0.000 1.924 441 E HA 0.167 4.449 4.350 -0.114 0.000 0.261 441 E C 0.550 177.077 176.600 -0.122 0.000 1.088 441 E CA -0.084 56.067 56.400 -0.415 0.000 0.909 441 E CB 0.743 29.828 29.700 -1.025 0.000 1.112 441 E HN 0.612 nan 8.360 nan 0.000 0.425 442 L N 2.299 123.516 121.223 -0.010 0.000 2.492 442 L HA -0.011 4.260 4.340 -0.114 0.000 0.223 442 L C 2.334 179.115 176.870 -0.148 0.000 1.132 442 L CA 0.326 55.135 54.840 -0.052 0.000 0.850 442 L CB -0.016 42.032 42.059 -0.018 0.000 0.966 442 L HN 0.405 nan 8.230 nan 0.000 0.454 443 Q N -0.079 119.620 119.800 -0.168 0.000 2.020 443 Q HA -0.183 4.089 4.340 -0.114 0.000 0.198 443 Q C 2.216 178.129 176.000 -0.146 0.000 0.974 443 Q CA 1.202 56.891 55.803 -0.190 0.000 0.829 443 Q CB 0.206 28.833 28.738 -0.185 0.000 0.894 443 Q HN 0.346 nan 8.270 nan 0.000 0.433 444 Q N -0.669 119.052 119.800 -0.132 0.000 2.167 444 Q HA -0.040 4.231 4.340 -0.114 0.000 0.202 444 Q C 1.875 177.801 176.000 -0.124 0.000 0.970 444 Q CA 1.436 57.161 55.803 -0.130 0.000 0.855 444 Q CB -0.312 28.339 28.738 -0.144 0.000 0.911 444 Q HN 0.520 nan 8.270 nan 0.000 0.438 445 G N -0.399 108.325 108.800 -0.126 0.000 2.623 445 G HA2 0.190 4.082 3.960 -0.114 0.000 0.214 445 G HA3 0.190 4.082 3.960 -0.114 0.000 0.214 445 G C 0.725 175.553 174.900 -0.119 0.000 1.138 445 G CA 0.381 45.419 45.100 -0.103 0.000 0.794 445 G HN 0.469 nan 8.290 nan 0.000 0.535 446 G N -0.330 108.376 108.800 -0.156 0.000 2.370 446 G HA2 0.078 3.969 3.960 -0.114 0.000 0.268 446 G HA3 0.078 3.969 3.960 -0.114 0.000 0.268 446 G C 0.459 175.170 174.900 -0.314 0.000 1.122 446 G CA 1.054 46.026 45.100 -0.215 0.000 0.963 446 G HN 1.605 nan 8.290 nan 0.000 0.500 447 S N -1.391 114.151 115.700 -0.264 0.000 3.961 447 S HA -0.384 4.018 4.470 -0.114 0.000 0.627 447 S C 1.555 175.914 174.600 -0.401 0.000 2.148 447 S CA 2.321 60.349 58.200 -0.286 0.000 4.099 447 S CB -1.438 61.499 63.200 -0.439 0.000 0.219 447 S HN 2.104 nan 8.310 nan 0.000 0.744 448 Y N 1.086 121.083 120.300 -0.504 0.000 2.632 448 Y HA 0.398 4.879 4.550 -0.114 0.000 0.301 448 Y C 1.757 177.309 175.900 -0.580 0.000 1.172 448 Y CA 0.792 58.102 58.100 -1.316 0.000 1.328 448 Y CB -0.440 37.114 38.460 -1.510 0.000 1.016 448 Y HN 0.353 nan 8.280 nan 0.000 0.529 449 K N 0.468 120.694 120.400 -0.290 0.000 2.444 449 K HA 0.080 4.331 4.320 -0.114 0.000 0.193 449 K C 0.239 176.849 176.600 0.017 0.000 1.024 449 K CA 0.252 56.517 56.287 -0.036 0.000 1.077 449 K CB 0.020 32.458 32.500 -0.104 0.000 0.833 449 K HN 0.167 nan 8.250 nan 0.000 0.517 450 T N 3.432 117.983 114.554 -0.005 0.000 2.902 450 T HA 0.013 4.295 4.350 -0.114 0.000 0.301 450 T C 0.072 174.868 174.700 0.161 0.000 1.012 450 T CA 0.011 62.148 62.100 0.062 0.000 1.151 450 T CB 0.474 69.394 68.868 0.087 0.000 0.946 450 T HN 0.042 nan 8.240 nan 0.000 0.542 451 K N 3.248 123.686 120.400 0.063 0.000 2.339 451 K HA 0.391 4.643 4.320 -0.114 0.000 0.286 451 K C -0.593 175.968 176.600 -0.065 0.000 1.050 451 K CA -0.391 55.922 56.287 0.044 0.000 0.956 451 K CB 0.670 33.166 32.500 -0.006 0.000 0.990 451 K HN 0.265 nan 8.250 nan 0.000 0.475 452 V N 3.008 122.827 119.914 -0.158 0.000 2.735 452 V HA 0.202 4.254 4.120 -0.114 0.000 0.310 452 V C 0.226 176.050 176.094 -0.449 0.000 1.061 452 V CA -1.072 60.934 62.300 -0.489 0.000 0.913 452 V CB 1.996 33.149 31.823 -1.117 0.000 1.005 452 V HN 0.621 nan 8.190 nan 0.000 0.428 453 K N 3.584 123.749 120.400 -0.392 0.000 2.480 453 K HA 0.073 4.324 4.320 -0.114 0.000 0.241 453 K C 0.441 177.103 176.600 0.104 0.000 1.261 453 K CA 0.153 56.355 56.287 -0.141 0.000 1.193 453 K CB -0.052 32.321 32.500 -0.213 0.000 1.598 453 K HN 0.698 nan 8.250 nan 0.000 0.278 454 W N 1.432 122.841 121.300 0.183 0.000 2.325 454 W HA -0.247 4.345 4.660 -0.114 0.000 0.299 454 W C 1.748 178.322 176.519 0.092 0.000 1.215 454 W CA 1.147 58.577 57.345 0.142 0.000 1.244 454 W CB -0.414 29.132 29.460 0.143 0.000 1.140 454 W HN 0.565 nan 8.180 nan 0.000 0.523 455 N N -0.207 118.683 118.700 0.318 0.000 2.443 455 N HA -0.163 4.509 4.740 -0.114 0.000 0.184 455 N C 0.555 176.163 175.510 0.165 0.000 1.037 455 N CA 1.304 54.472 53.050 0.197 0.000 0.896 455 N CB -0.462 38.116 38.487 0.152 0.000 0.959 455 N HN 0.155 nan 8.380 nan 0.000 0.442 456 D N 0.367 120.900 120.400 0.221 0.000 2.360 456 D HA 0.157 4.729 4.640 -0.114 0.000 0.210 456 D C 1.340 177.743 176.300 0.173 0.000 1.047 456 D CA 0.088 54.220 54.000 0.221 0.000 0.854 456 D CB 0.545 41.536 40.800 0.318 0.000 0.936 456 D HN 0.372 nan 8.370 nan 0.000 0.514 457 I N -0.268 120.389 120.570 0.144 0.000 4.288 457 I HA 0.131 4.233 4.170 -0.114 0.000 0.331 457 I C -0.393 175.718 176.117 -0.010 0.000 1.322 457 I CA 0.097 61.376 61.300 -0.034 0.000 1.149 457 I CB 0.809 38.665 38.000 -0.239 0.000 1.112 457 I HN -0.260 nan 8.210 nan 0.000 0.403 458 L N 2.214 123.459 121.223 0.037 0.000 2.307 458 L HA 0.280 4.552 4.340 -0.114 0.000 0.282 458 L C -0.209 176.657 176.870 -0.006 0.000 1.051 458 L CA -0.896 53.935 54.840 -0.016 0.000 0.804 458 L CB 0.884 42.906 42.059 -0.062 0.000 1.197 458 L HN 0.169 nan 8.230 nan 0.000 0.431 459 D N 0.634 121.023 120.400 -0.018 0.000 2.440 459 D HA -0.025 4.547 4.640 -0.114 0.000 0.269 459 D C 0.883 177.178 176.300 -0.008 0.000 1.249 459 D CA -0.424 53.571 54.000 -0.009 0.000 1.055 459 D CB 0.385 41.181 40.800 -0.007 0.000 1.104 459 D HN 0.674 nan 8.370 nan 0.000 0.561 460 E N -0.958 119.240 120.200 -0.004 0.000 2.265 460 E HA -0.190 4.092 4.350 -0.114 0.000 0.196 460 E C 0.637 177.232 176.600 -0.008 0.000 0.996 460 E CA 0.874 57.273 56.400 -0.001 0.000 0.832 460 E CB -0.441 29.259 29.700 0.001 0.000 0.756 460 E HN 0.287 nan 8.360 nan 0.000 0.491 461 N N 0.490 119.181 118.700 -0.016 0.000 2.322 461 N HA 0.079 4.751 4.740 -0.114 0.000 0.194 461 N C 0.740 176.225 175.510 -0.041 0.000 1.126 461 N CA 0.806 53.842 53.050 -0.024 0.000 0.845 461 N CB 1.190 39.663 38.487 -0.023 0.000 0.976 461 N HN 0.422 nan 8.380 nan 0.000 0.475 462 G N 0.957 109.726 108.800 -0.052 0.000 2.137 462 G HA2 -0.275 3.617 3.960 -0.114 0.000 0.237 462 G HA3 -0.275 3.617 3.960 -0.114 0.000 0.237 462 G C -0.137 174.679 174.900 -0.141 0.000 1.002 462 G CA -0.017 45.024 45.100 -0.098 0.000 0.702 462 G HN 0.311 nan 8.290 nan 0.000 0.515 463 K N -0.348 119.997 120.400 -0.093 0.000 2.203 463 K HA 0.646 4.897 4.320 -0.114 0.000 0.251 463 K C 0.668 177.236 176.600 -0.054 0.000 0.944 463 K CA -1.009 55.226 56.287 -0.087 0.000 0.829 463 K CB 1.848 34.317 32.500 -0.053 0.000 1.125 463 K HN 0.122 nan 8.250 nan 0.000 0.430 464 L N 3.326 124.523 121.223 -0.045 0.000 2.490 464 L HA 0.032 4.303 4.340 -0.114 0.000 0.274 464 L C 1.708 178.647 176.870 0.115 0.000 1.201 464 L CA 0.419 55.267 54.840 0.013 0.000 0.869 464 L CB 0.251 42.330 42.059 0.033 0.000 1.123 464 L HN 0.703 nan 8.230 nan 0.000 0.484 465 R N 3.205 123.721 120.500 0.026 0.000 2.365 465 R HA 0.359 4.631 4.340 -0.114 0.000 0.223 465 R C -0.142 175.944 176.300 -0.356 0.000 0.899 465 R CA -0.133 55.928 56.100 -0.065 0.000 1.059 465 R CB 0.313 30.551 30.300 -0.104 0.000 1.086 465 R HN 0.445 nan 8.270 nan 0.000 0.522 466 L N 0.158 121.239 121.223 -0.237 0.000 2.403 466 L HA 0.411 4.682 4.340 -0.114 0.000 0.253 466 L C -0.386 176.419 176.870 -0.107 0.000 1.045 466 L CA -1.195 53.436 54.840 -0.348 0.000 0.845 466 L CB 2.436 44.264 42.059 -0.385 0.000 1.447 466 L HN -0.047 nan 8.230 nan 0.000 0.411 467 S N 0.408 115.990 115.700 -0.197 0.000 2.655 467 S HA 0.613 5.015 4.470 -0.114 0.000 0.265 467 S C -0.523 173.972 174.600 -0.174 0.000 1.240 467 S CA -0.485 57.563 58.200 -0.254 0.000 0.986 467 S CB 0.740 63.419 63.200 -0.869 0.000 0.985 467 S HN 0.259 nan 8.310 nan 0.000 0.562 468 L N 1.074 122.325 121.223 0.046 0.000 2.333 468 L HA 0.576 4.848 4.340 -0.114 0.000 0.280 468 L C 0.416 177.504 176.870 0.363 0.000 1.004 468 L CA -0.671 54.262 54.840 0.156 0.000 0.820 468 L CB 1.579 43.757 42.059 0.198 0.000 1.247 468 L HN 0.723 nan 8.230 nan 0.000 0.416 469 G N 4.419 113.328 108.800 0.183 0.000 2.384 469 G HA2 0.579 4.470 3.960 -0.114 0.000 0.316 469 G HA3 0.579 4.470 3.960 -0.114 0.000 0.316 469 G C -0.552 174.600 174.900 0.420 0.000 1.160 469 G CA -0.457 44.761 45.100 0.196 0.000 0.936 469 G HN 0.428 nan 8.290 nan 0.000 0.455 470 L N 3.223 124.735 121.223 0.481 0.000 2.270 470 L HA 0.312 4.583 4.340 -0.114 0.000 0.286 470 L C -0.440 176.613 176.870 0.305 0.000 1.059 470 L CA -0.817 54.264 54.840 0.402 0.000 0.839 470 L CB 0.818 43.073 42.059 0.327 0.000 1.221 470 L HN 0.465 nan 8.230 nan 0.000 0.431 471 F N 4.674 124.763 119.950 0.232 0.000 2.421 471 F HA 0.493 4.952 4.527 -0.113 0.000 0.358 471 F C 0.921 176.591 175.800 -0.217 0.000 1.115 471 F CA -0.412 57.556 58.000 -0.052 0.000 1.160 471 F CB 0.702 39.790 39.000 0.146 0.000 1.123 471 F HN 0.688 nan 8.300 nan 0.000 0.508 472 A N 6.102 128.236 122.820 -1.144 0.000 2.800 472 A HA -0.167 4.084 4.320 -0.114 0.000 0.292 472 A C -1.856 175.382 177.584 -0.578 0.000 1.474 472 A CA 0.540 51.956 52.037 -1.036 0.000 0.744 472 A CB -2.221 15.973 19.000 -1.344 0.000 1.044 472 A HN 0.631 nan 8.150 nan 0.000 0.489 473 P HA -0.150 nan 4.420 nan 0.000 0.226 473 P C 1.093 178.204 177.300 -0.315 0.000 1.153 473 P CA 1.227 64.117 63.100 -0.350 0.000 0.777 473 P CB -0.255 31.267 31.700 -0.296 0.000 0.794 474 D N 0.288 120.398 120.400 -0.483 0.000 2.311 474 D HA -0.155 4.416 4.640 -0.114 0.000 0.212 474 D C 1.341 177.445 176.300 -0.327 0.000 0.972 474 D CA 1.722 55.382 54.000 -0.567 0.000 0.887 474 D CB -1.219 39.004 40.800 -0.961 0.000 0.915 474 D HN 0.236 nan 8.370 nan 0.000 0.497 475 T N -0.052 114.306 114.554 -0.327 0.000 2.822 475 T HA -0.220 4.061 4.350 -0.114 0.000 0.270 475 T C 2.162 176.748 174.700 -0.190 0.000 1.064 475 T CA 0.619 62.564 62.100 -0.258 0.000 1.131 475 T CB -0.849 67.857 68.868 -0.269 0.000 0.858 475 T HN 0.275 nan 8.240 nan 0.000 0.483 476 I N 2.557 123.032 120.570 -0.158 0.000 2.423 476 I HA -0.227 3.875 4.170 -0.114 0.000 0.254 476 I C 2.719 178.839 176.117 0.006 0.000 1.151 476 I CA 1.790 63.032 61.300 -0.096 0.000 1.421 476 I CB -0.442 37.525 38.000 -0.054 0.000 1.079 476 I HN 0.560 nan 8.210 nan 0.000 0.431 477 T N -2.160 112.415 114.554 0.036 0.000 2.881 477 T HA -0.174 4.108 4.350 -0.114 0.000 0.270 477 T C 1.912 176.584 174.700 -0.046 0.000 1.068 477 T CA 1.358 63.471 62.100 0.021 0.000 1.131 477 T CB -0.762 68.047 68.868 -0.098 0.000 0.871 477 T HN 0.531 nan 8.240 nan 0.000 0.479 478 S N 0.716 116.364 115.700 -0.086 0.000 2.515 478 S HA 0.114 4.516 4.470 -0.114 0.000 0.231 478 S C 1.721 176.272 174.600 -0.082 0.000 0.987 478 S CA 0.085 58.229 58.200 -0.093 0.000 0.936 478 S CB -0.575 62.555 63.200 -0.117 0.000 0.766 478 S HN 0.340 nan 8.310 nan 0.000 0.528 479 L N 1.285 122.459 121.223 -0.082 0.000 2.418 479 L HA 0.416 4.687 4.340 -0.114 0.000 0.218 479 L C 1.408 178.262 176.870 -0.026 0.000 1.125 479 L CA 0.788 55.580 54.840 -0.080 0.000 0.835 479 L CB -0.691 41.285 42.059 -0.138 0.000 0.953 479 L HN 0.528 nan 8.230 nan 0.000 0.454 480 G N -2.034 106.760 108.800 -0.009 0.000 3.140 480 G HA2 0.406 4.298 3.960 -0.114 0.000 0.271 480 G HA3 0.406 4.298 3.960 -0.114 0.000 0.271 480 G C 0.286 175.182 174.900 -0.007 0.000 1.370 480 G CA -0.376 44.728 45.100 0.007 0.000 1.014 480 G HN -0.068 nan 8.290 nan 0.000 0.541 481 K N -1.186 119.215 120.400 0.000 0.000 2.370 481 K HA 0.174 4.425 4.320 -0.114 0.000 0.194 481 K C 0.796 177.388 176.600 -0.013 0.000 1.070 481 K CA 0.561 56.843 56.287 -0.008 0.000 0.998 481 K CB 0.824 33.326 32.500 0.002 0.000 0.911 481 K HN 0.602 nan 8.250 nan 0.000 0.533 482 T N -3.691 110.861 114.554 -0.004 0.000 2.926 482 T HA 0.379 4.661 4.350 -0.114 0.000 0.289 482 T C 1.246 175.895 174.700 -0.085 0.000 1.054 482 T CA -0.557 61.535 62.100 -0.012 0.000 1.015 482 T CB 1.805 70.702 68.868 0.048 0.000 1.167 482 T HN 0.033 nan 8.240 nan 0.000 0.526 483 G N 0.112 108.762 108.800 -0.251 0.000 2.422 483 G HA2 -0.119 3.772 3.960 -0.114 0.000 0.218 483 G HA3 -0.119 3.772 3.960 -0.114 0.000 0.218 483 G C 1.062 175.874 174.900 -0.146 0.000 1.146 483 G CA 0.718 45.466 45.100 -0.587 0.000 0.769 483 G HN 0.815 nan 8.290 nan 0.000 0.547 484 E N 0.905 121.129 120.200 0.040 0.000 2.110 484 E HA -0.053 4.229 4.350 -0.114 0.000 0.193 484 E C 2.079 178.797 176.600 0.196 0.000 0.988 484 E CA 1.190 57.724 56.400 0.224 0.000 0.804 484 E CB -0.066 29.774 29.700 0.234 0.000 0.745 484 E HN 0.282 nan 8.360 nan 0.000 0.458 485 D N -0.333 120.131 120.400 0.107 0.000 2.178 485 D HA -0.168 4.404 4.640 -0.114 0.000 0.202 485 D C 1.687 178.020 176.300 0.055 0.000 0.974 485 D CA 0.742 54.790 54.000 0.080 0.000 0.841 485 D CB -0.327 40.507 40.800 0.056 0.000 0.953 485 D HN 0.225 nan 8.370 nan 0.000 0.478 486 Y N 1.950 122.205 120.300 -0.076 0.000 2.114 486 Y HA -0.297 4.184 4.550 -0.114 0.000 0.282 486 Y C 2.333 178.158 175.900 -0.124 0.000 1.165 486 Y CA 1.846 59.852 58.100 -0.156 0.000 1.148 486 Y CB -0.482 37.785 38.460 -0.322 0.000 0.972 486 Y HN 0.137 nan 8.280 nan 0.000 0.504 487 H N 0.178 119.147 119.070 -0.168 0.000 2.357 487 H HA -0.083 4.404 4.556 -0.114 0.000 0.301 487 H C 2.113 177.351 175.328 -0.150 0.000 1.082 487 H CA 1.745 57.665 56.048 -0.212 0.000 1.342 487 H CB -0.141 29.654 29.762 0.055 0.000 1.389 487 H HN 0.410 nan 8.280 nan 0.000 0.511 488 K N 0.496 120.924 120.400 0.045 0.000 2.097 488 K HA -0.102 4.150 4.320 -0.114 0.000 0.206 488 K C 1.976 178.576 176.600 0.001 0.000 1.049 488 K CA 0.894 57.201 56.287 0.034 0.000 0.933 488 K CB 0.143 32.678 32.500 0.058 0.000 0.717 488 K HN 0.209 nan 8.250 nan 0.000 0.442 489 N N 1.059 119.756 118.700 -0.004 0.000 2.142 489 N HA -0.134 4.537 4.740 -0.114 0.000 0.186 489 N C 1.557 177.101 175.510 0.057 0.000 1.023 489 N CA 0.984 54.077 53.050 0.071 0.000 0.852 489 N CB -0.051 38.517 38.487 0.135 0.000 0.998 489 N HN 0.208 nan 8.380 nan 0.000 0.424 490 E N 1.140 121.306 120.200 -0.056 0.000 2.160 490 E HA -0.156 4.125 4.350 -0.114 0.000 0.195 490 E C 1.060 177.769 176.600 0.181 0.000 0.991 490 E CA 0.835 57.289 56.400 0.090 0.000 0.810 490 E CB -0.191 29.522 29.700 0.021 0.000 0.742 490 E HN 0.383 nan 8.360 nan 0.000 0.466 491 D N 0.648 121.140 120.400 0.154 0.000 2.117 491 D HA -0.112 4.460 4.640 -0.114 0.000 0.197 491 D C 2.143 178.406 176.300 -0.061 0.000 0.987 491 D CA 0.660 54.735 54.000 0.124 0.000 0.829 491 D CB -0.281 40.584 40.800 0.108 0.000 0.961 491 D HN 0.224 nan 8.370 nan 0.000 0.460 492 I N 0.079 120.519 120.570 -0.217 0.000 2.226 492 I HA -0.256 3.845 4.170 -0.114 0.000 0.245 492 I C 2.232 178.114 176.117 -0.392 0.000 1.100 492 I CA 0.700 61.662 61.300 -0.563 0.000 1.374 492 I CB -0.177 37.089 38.000 -1.224 0.000 1.057 492 I HN -0.100 nan 8.210 nan 0.000 0.413 493 F N 0.957 120.714 119.950 -0.321 0.000 2.060 493 F HA -0.219 4.239 4.527 -0.115 0.000 0.295 493 F C 2.085 177.801 175.800 -0.140 0.000 1.120 493 F CA 1.815 59.715 58.000 -0.166 0.000 1.205 493 F CB -0.304 38.554 39.000 -0.236 0.000 0.986 493 F HN -0.130 nan 8.300 nan 0.000 0.470 494 F N -0.794 119.154 119.950 -0.003 0.000 2.387 494 F HA -0.024 4.434 4.527 -0.115 0.000 0.294 494 F C 2.383 177.897 175.800 -0.477 0.000 1.093 494 F CA 1.433 59.216 58.000 -0.361 0.000 1.420 494 F CB -0.766 37.592 39.000 -1.070 0.000 1.086 494 F HN -0.145 nan 8.300 nan 0.000 0.531 495 T N -1.403 113.057 114.554 -0.157 0.000 3.004 495 T HA 0.469 4.751 4.350 -0.114 0.000 0.243 495 T C 0.772 175.417 174.700 -0.092 0.000 1.020 495 T CA 0.939 62.992 62.100 -0.079 0.000 1.145 495 T CB -0.087 68.813 68.868 0.053 0.000 0.876 495 T HN 0.359 nan 8.240 nan 0.000 0.449 496 G N -0.461 108.282 108.800 -0.095 0.000 2.440 496 G HA2 -0.058 3.834 3.960 -0.114 0.000 0.684 496 G HA3 -0.058 3.834 3.960 -0.114 0.000 0.684 496 G C -0.243 174.607 174.900 -0.084 0.000 1.309 496 G CA -0.652 44.400 45.100 -0.081 0.000 0.931 496 G HN 0.106 nan 8.290 nan 0.000 0.612 497 Y N 0.878 121.142 120.300 -0.061 0.000 2.333 497 Y HA -0.154 4.327 4.550 -0.114 0.000 0.290 497 Y C 3.105 178.976 175.900 -0.048 0.000 1.144 497 Y CA 2.323 60.375 58.100 -0.079 0.000 1.228 497 Y CB 0.156 38.565 38.460 -0.085 0.000 0.985 497 Y HN 0.662 nan 8.280 nan 0.000 0.542 498 Q N 0.133 119.995 119.800 0.103 0.000 2.436 498 Q HA 0.042 4.314 4.340 -0.114 0.000 0.209 498 Q C 1.734 177.779 176.000 0.074 0.000 0.965 498 Q CA 1.154 56.995 55.803 0.063 0.000 0.910 498 Q CB -0.574 28.176 28.738 0.020 0.000 0.980 498 Q HN 0.510 nan 8.270 nan 0.000 0.491 499 G N 0.795 109.642 108.800 0.078 0.000 2.159 499 G HA2 -0.256 3.636 3.960 -0.114 0.000 0.256 499 G HA3 -0.256 3.636 3.960 -0.114 0.000 0.256 499 G C -0.468 174.538 174.900 0.176 0.000 0.977 499 G CA 0.385 45.563 45.100 0.130 0.000 0.652 499 G HN 0.577 nan 8.290 nan 0.000 0.531 500 D N -0.734 119.738 120.400 0.120 0.000 2.890 500 D HA 0.393 4.964 4.640 -0.114 0.000 0.233 500 D C -1.638 174.681 176.300 0.031 0.000 1.306 500 D CA -1.304 52.772 54.000 0.128 0.000 0.929 500 D CB 2.049 42.928 40.800 0.132 0.000 1.512 500 D HN -0.013 nan 8.370 nan 0.000 0.568 501 P HA -0.068 nan 4.420 nan 0.000 0.230 501 P C 1.064 178.270 177.300 -0.156 0.000 1.158 501 P CA 0.839 63.939 63.100 -0.001 0.000 0.769 501 P CB 0.021 31.838 31.700 0.195 0.000 0.807 502 T N -4.160 110.206 114.554 -0.313 0.000 3.100 502 T HA 0.224 4.506 4.350 -0.114 0.000 0.253 502 T C 1.117 175.701 174.700 -0.193 0.000 1.118 502 T CA 0.066 61.927 62.100 -0.399 0.000 1.058 502 T CB -0.491 67.939 68.868 -0.730 0.000 0.953 502 T HN 0.009 nan 8.240 nan 0.000 0.515 503 G N 0.609 109.341 108.800 -0.113 0.000 2.511 503 G HA2 0.571 4.463 3.960 -0.114 0.000 0.316 503 G HA3 0.571 4.463 3.960 -0.114 0.000 0.316 503 G C -0.793 174.071 174.900 -0.061 0.000 1.210 503 G CA -0.736 44.327 45.100 -0.063 0.000 0.969 503 G HN 0.208 nan 8.290 nan 0.000 0.492 504 Q N 0.006 119.776 119.800 -0.050 0.000 2.214 504 Q HA 0.230 4.502 4.340 -0.114 0.000 0.251 504 Q C 0.153 176.106 176.000 -0.080 0.000 0.936 504 Q CA -0.706 55.064 55.803 -0.055 0.000 0.894 504 Q CB 1.845 30.558 28.738 -0.042 0.000 1.252 504 Q HN 0.657 nan 8.270 nan 0.000 0.448 505 K N 2.438 122.756 120.400 -0.136 0.000 2.543 505 K HA -0.030 4.222 4.320 -0.114 0.000 0.279 505 K C -2.114 174.385 176.600 -0.168 0.000 1.001 505 K CA -0.673 55.472 56.287 -0.237 0.000 1.088 505 K CB 0.021 32.165 32.500 -0.593 0.000 0.863 505 K HN 0.228 nan 8.250 nan 0.000 0.488 506 P HA 0.010 nan 4.420 nan 0.000 0.269 506 P C 0.433 177.651 177.300 -0.137 0.000 1.215 506 P CA -0.135 62.901 63.100 -0.108 0.000 0.780 506 P CB 0.814 32.458 31.700 -0.094 0.000 0.898 507 G N 1.513 110.251 108.800 -0.102 0.000 2.471 507 G HA2 -0.182 3.710 3.960 -0.114 0.000 0.219 507 G HA3 -0.182 3.710 3.960 -0.114 0.000 0.219 507 G C 0.651 175.492 174.900 -0.099 0.000 1.125 507 G CA 0.471 45.515 45.100 -0.094 0.000 0.775 507 G HN 0.631 nan 8.290 nan 0.000 0.548 508 D N -0.663 119.669 120.400 -0.115 0.000 2.368 508 D HA 0.125 4.696 4.640 -0.114 0.000 0.218 508 D C 0.378 176.577 176.300 -0.168 0.000 1.112 508 D CA 0.015 53.943 54.000 -0.119 0.000 0.834 508 D CB 0.307 41.041 40.800 -0.110 0.000 0.953 508 D HN -0.025 nan 8.370 nan 0.000 0.505 509 K N 0.242 120.526 120.400 -0.192 0.000 2.385 509 K HA 0.281 4.533 4.320 -0.114 0.000 0.248 509 K C -0.096 176.422 176.600 -0.138 0.000 0.955 509 K CA -0.584 55.571 56.287 -0.219 0.000 0.816 509 K CB 2.171 34.474 32.500 -0.328 0.000 1.250 509 K HN -0.255 nan 8.250 nan 0.000 0.434 510 D N -0.340 120.051 120.400 -0.016 0.000 2.380 510 D HA -0.028 4.543 4.640 -0.114 0.000 0.212 510 D C 0.030 176.392 176.300 0.103 0.000 1.021 510 D CA 0.272 54.308 54.000 0.061 0.000 0.884 510 D CB 0.330 41.248 40.800 0.197 0.000 1.001 510 D HN 0.437 nan 8.370 nan 0.000 0.506 511 W N 1.741 123.064 121.300 0.037 0.000 2.253 511 W HA 0.132 4.723 4.660 -0.114 0.000 0.322 511 W C -0.976 175.349 176.519 -0.323 0.000 1.342 511 W CA -0.214 57.178 57.345 0.079 0.000 1.218 511 W CB 0.280 29.869 29.460 0.214 0.000 1.205 511 W HN -0.132 nan 8.180 nan 0.000 0.551 512 Y N 3.978 123.504 120.300 -1.290 0.000 2.327 512 Y HA 0.307 4.789 4.550 -0.113 0.000 0.336 512 Y C 1.279 176.373 175.900 -1.343 0.000 1.035 512 Y CA -0.004 57.351 58.100 -1.242 0.000 1.165 512 Y CB 0.881 38.426 38.460 -1.525 0.000 1.181 512 Y HN 0.499 nan 8.280 nan 0.000 0.494 513 G N 3.481 111.964 108.800 -0.530 0.000 2.414 513 G HA2 0.016 3.907 3.960 -0.114 0.000 0.236 513 G HA3 0.016 3.907 3.960 -0.114 0.000 0.236 513 G C 1.052 175.705 174.900 -0.412 0.000 1.293 513 G CA -0.441 44.457 45.100 -0.338 0.000 0.869 513 G HN 0.724 nan 8.290 nan 0.000 0.556 514 I N 2.288 122.632 120.570 -0.376 0.000 2.194 514 I HA -0.273 3.828 4.170 -0.114 0.000 0.246 514 I C 3.025 178.923 176.117 -0.367 0.000 1.093 514 I CA 1.897 63.009 61.300 -0.315 0.000 1.355 514 I CB -1.391 36.531 38.000 -0.130 0.000 1.046 514 I HN 0.574 nan 8.210 nan 0.000 0.413 515 A N 0.768 123.266 122.820 -0.536 0.000 2.070 515 A HA -0.228 4.023 4.320 -0.114 0.000 0.220 515 A C 2.092 179.578 177.584 -0.164 0.000 1.159 515 A CA 1.694 53.481 52.037 -0.415 0.000 0.656 515 A CB -0.797 18.035 19.000 -0.279 0.000 0.800 515 A HN 0.447 nan 8.150 nan 0.000 0.453 516 N N -0.237 118.348 118.700 -0.192 0.000 2.381 516 N HA -0.028 4.644 4.740 -0.114 0.000 0.182 516 N C 1.200 176.618 175.510 -0.154 0.000 1.025 516 N CA 1.186 54.150 53.050 -0.144 0.000 0.888 516 N CB -0.149 38.263 38.487 -0.125 0.000 0.965 516 N HN 0.551 nan 8.380 nan 0.000 0.438 517 L N -1.133 119.983 121.223 -0.178 0.000 2.840 517 L HA 0.307 4.579 4.340 -0.114 0.000 0.249 517 L C -0.366 176.461 176.870 -0.072 0.000 1.119 517 L CA -0.032 54.707 54.840 -0.169 0.000 0.930 517 L CB 1.136 43.047 42.059 -0.246 0.000 1.295 517 L HN -0.220 nan 8.230 nan 0.000 0.534 518 V N 0.559 120.465 119.914 -0.013 0.000 2.577 518 V HA 0.587 4.639 4.120 -0.114 0.000 0.303 518 V C 0.152 176.372 176.094 0.211 0.000 1.042 518 V CA -1.003 61.354 62.300 0.096 0.000 0.872 518 V CB 1.750 33.677 31.823 0.173 0.000 0.998 518 V HN 0.134 nan 8.190 nan 0.000 0.423 519 A N 3.416 126.344 122.820 0.180 0.000 2.462 519 A HA 0.459 4.711 4.320 -0.114 0.000 0.243 519 A C 0.192 177.958 177.584 0.303 0.000 1.076 519 A CA -0.140 52.028 52.037 0.219 0.000 0.773 519 A CB -0.072 19.005 19.000 0.128 0.000 1.010 519 A HN 1.066 nan 8.150 nan 0.000 0.493 520 D N 0.973 121.552 120.400 0.299 0.000 2.344 520 D HA 0.521 5.093 4.640 -0.114 0.000 0.244 520 D C 0.180 176.523 176.300 0.072 0.000 1.134 520 D CA -0.240 53.804 54.000 0.073 0.000 0.930 520 D CB 0.631 41.415 40.800 -0.027 0.000 1.175 520 D HN 0.541 nan 8.370 nan 0.000 0.437 521 R N -0.392 120.102 120.500 -0.010 0.000 2.912 521 R HA 0.772 5.043 4.340 -0.114 0.000 0.262 521 R C -0.935 175.347 176.300 -0.031 0.000 1.057 521 R CA -1.138 54.977 56.100 0.026 0.000 0.981 521 R CB 2.228 32.567 30.300 0.065 0.000 1.201 521 R HN 0.576 nan 8.270 nan 0.000 0.484 522 T N 0.788 115.339 114.554 -0.005 0.000 3.032 522 T HA 0.352 4.634 4.350 -0.114 0.000 0.312 522 T C -2.417 172.272 174.700 -0.019 0.000 1.078 522 T CA -1.792 60.285 62.100 -0.037 0.000 1.028 522 T CB 1.712 70.536 68.868 -0.074 0.000 1.091 522 T HN 0.358 nan 8.240 nan 0.000 0.457 523 P HA 0.289 nan 4.420 nan 0.000 0.261 523 P C 0.176 177.459 177.300 -0.028 0.000 1.268 523 P CA -0.125 62.974 63.100 -0.002 0.000 0.833 523 P CB 0.063 31.781 31.700 0.030 0.000 1.231 524 A N 0.770 123.498 122.820 -0.152 0.000 3.037 524 A HA 0.431 4.683 4.320 -0.114 0.000 0.272 524 A C 0.025 177.490 177.584 -0.199 0.000 1.723 524 A CA -0.086 51.743 52.037 -0.346 0.000 1.413 524 A CB -0.793 17.607 19.000 -1.000 0.000 1.112 524 A HN 0.014 nan 8.150 nan 0.000 0.606 525 V N 0.545 120.413 119.914 -0.078 0.000 2.876 525 V HA 0.898 4.950 4.120 -0.114 0.000 0.312 525 V C 0.683 176.757 176.094 -0.033 0.000 1.085 525 V CA 0.340 62.603 62.300 -0.062 0.000 0.945 525 V CB 1.329 33.130 31.823 -0.037 0.000 1.017 525 V HN 1.602 nan 8.190 nan 0.000 0.428 526 G N 3.201 111.973 108.800 -0.047 0.000 2.341 526 G HA2 -0.151 3.740 3.960 -0.114 0.000 0.196 526 G HA3 -0.151 3.740 3.960 -0.114 0.000 0.196 526 G C 0.093 174.969 174.900 -0.041 0.000 1.231 526 G CA 0.195 45.274 45.100 -0.034 0.000 1.155 526 G HN 0.571 nan 8.290 nan 0.000 0.529 527 N N 0.124 118.807 118.700 -0.028 0.000 2.254 527 N HA 0.207 4.878 4.740 -0.114 0.000 0.190 527 N C -0.337 175.161 175.510 -0.019 0.000 1.107 527 N CA 0.922 53.953 53.050 -0.032 0.000 0.869 527 N CB 0.744 39.213 38.487 -0.030 0.000 0.983 527 N HN 0.464 nan 8.380 nan 0.000 0.487 528 T N 0.512 115.068 114.554 0.003 0.000 2.971 528 T HA 0.395 4.676 4.350 -0.114 0.000 0.304 528 T C -1.688 173.068 174.700 0.094 0.000 1.038 528 T CA -0.437 61.675 62.100 0.019 0.000 1.007 528 T CB 1.860 70.722 68.868 -0.010 0.000 1.055 528 T HN -0.013 nan 8.240 nan 0.000 0.451 529 F N 1.987 121.883 119.950 -0.089 0.000 2.581 529 F HA 0.729 5.188 4.527 -0.114 0.000 0.311 529 F C -0.687 175.044 175.800 -0.115 0.000 1.113 529 F CA -0.340 57.595 58.000 -0.108 0.000 0.935 529 F CB 2.236 41.154 39.000 -0.138 0.000 1.232 529 F HN 0.524 nan 8.300 nan 0.000 0.445 530 T N 3.621 117.595 114.554 -0.966 0.000 2.903 530 T HA 0.686 4.968 4.350 -0.114 0.000 0.299 530 T C -1.551 172.503 174.700 -1.076 0.000 1.093 530 T CA -0.311 61.276 62.100 -0.855 0.000 1.002 530 T CB 1.687 70.324 68.868 -0.384 0.000 1.127 530 T HN 0.901 nan 8.240 nan 0.000 0.488 531 T N 0.597 114.664 114.554 -0.812 0.000 3.012 531 T HA 0.511 4.792 4.350 -0.114 0.000 0.330 531 T C 0.061 174.338 174.700 -0.706 0.000 1.321 531 T CA -0.095 61.595 62.100 -0.683 0.000 1.067 531 T CB 1.131 69.601 68.868 -0.663 0.000 1.235 531 T HN 0.653 nan 8.240 nan 0.000 0.479 532 S N 2.642 118.001 115.700 -0.567 0.000 2.663 532 S HA 0.318 4.719 4.470 -0.114 0.000 0.243 532 S C 0.174 174.503 174.600 -0.451 0.000 1.009 532 S CA -0.408 57.482 58.200 -0.516 0.000 0.988 532 S CB -0.732 62.371 63.200 -0.163 0.000 0.896 532 S HN 0.890 nan 8.310 nan 0.000 0.502 533 F N 0.280 120.201 119.950 -0.047 0.000 3.043 533 F HA -0.151 4.307 4.527 -0.114 0.000 0.290 533 F C 0.321 175.996 175.800 -0.209 0.000 0.844 533 F CA -0.024 57.905 58.000 -0.118 0.000 1.184 533 F CB -2.651 36.258 39.000 -0.151 0.000 1.246 533 F HN 0.449 nan 8.300 nan 0.000 0.536 534 N N 1.541 120.186 118.700 -0.092 0.000 2.420 534 N HA 0.139 4.811 4.740 -0.114 0.000 0.262 534 N C 1.135 176.637 175.510 -0.014 0.000 1.144 534 N CA 1.012 54.015 53.050 -0.078 0.000 0.952 534 N CB 1.008 39.411 38.487 -0.140 0.000 1.081 534 N HN 0.349 nan 8.380 nan 0.000 0.480 535 T N 0.285 114.857 114.554 0.030 0.000 3.144 535 T HA 0.237 4.519 4.350 -0.114 0.000 0.249 535 T C 1.190 176.000 174.700 0.183 0.000 1.089 535 T CA 0.195 62.367 62.100 0.120 0.000 0.989 535 T CB -0.078 68.903 68.868 0.188 0.000 0.992 535 T HN 0.594 nan 8.240 nan 0.000 0.540 536 G N 1.841 110.747 108.800 0.176 0.000 2.159 536 G HA2 -0.207 3.685 3.960 -0.114 0.000 0.256 536 G HA3 -0.207 3.685 3.960 -0.114 0.000 0.256 536 G C -0.034 174.880 174.900 0.023 0.000 0.977 536 G CA 0.326 45.548 45.100 0.204 0.000 0.652 536 G HN 1.206 nan 8.290 nan 0.000 0.531 537 H N -2.859 115.923 119.070 -0.480 0.000 3.014 537 H HA 0.728 5.216 4.556 -0.114 0.000 0.337 537 H C 0.059 174.788 175.328 -0.999 0.000 1.320 537 H CA -0.782 54.666 56.048 -1.001 0.000 1.128 537 H CB 1.708 31.259 29.762 -0.351 0.000 1.862 537 H HN 1.141 nan 8.280 nan 0.000 0.536 538 G N -0.061 107.975 108.800 -1.274 0.000 2.576 538 G HA2 0.241 4.133 3.960 -0.114 0.000 0.290 538 G HA3 0.241 4.133 3.960 -0.114 0.000 0.290 538 G C -0.677 173.754 174.900 -0.782 0.000 1.442 538 G CA -0.972 43.700 45.100 -0.714 0.000 0.792 538 G HN 0.568 nan 8.290 nan 0.000 0.491 539 K N -0.551 119.441 120.400 -0.680 0.000 2.262 539 K HA 0.172 4.424 4.320 -0.114 0.000 0.200 539 K C 0.636 177.248 176.600 0.021 0.000 1.049 539 K CA 0.829 56.863 56.287 -0.421 0.000 0.979 539 K CB 0.160 32.401 32.500 -0.431 0.000 0.773 539 K HN 0.332 nan 8.250 nan 0.000 0.474 540 K N -0.921 119.607 120.400 0.213 0.000 2.469 540 K HA 0.254 4.506 4.320 -0.114 0.000 0.268 540 K C -1.613 175.328 176.600 0.569 0.000 1.027 540 K CA -0.894 55.551 56.287 0.263 0.000 0.893 540 K CB 1.831 34.281 32.500 -0.084 0.000 1.460 540 K HN -0.113 nan 8.250 nan 0.000 0.449 541 W N 2.762 124.115 121.300 0.089 0.000 2.475 541 W HA 0.423 5.014 4.660 -0.114 0.000 0.320 541 W C -1.786 174.653 176.519 -0.134 0.000 1.022 541 W CA -1.199 56.180 57.345 0.058 0.000 1.240 541 W CB 0.472 29.754 29.460 -0.297 0.000 1.328 541 W HN 0.433 nan 8.180 nan 0.000 0.439 542 F N 4.311 124.448 119.950 0.312 0.000 2.385 542 F HA 0.450 4.909 4.527 -0.114 0.000 0.336 542 F C 0.314 176.200 175.800 0.143 0.000 1.100 542 F CA -0.685 57.401 58.000 0.144 0.000 1.116 542 F CB 1.384 40.372 39.000 -0.021 0.000 1.166 542 F HN -0.189 nan 8.300 nan 0.000 0.511 543 V N 2.683 122.692 119.914 0.159 0.000 2.409 543 V HA 0.205 4.257 4.120 -0.114 0.000 0.290 543 V C -0.819 175.157 176.094 -0.196 0.000 1.017 543 V CA -1.020 61.292 62.300 0.020 0.000 0.841 543 V CB 1.150 33.018 31.823 0.075 0.000 1.003 543 V HN 0.802 nan 8.190 nan 0.000 0.426 544 D N 4.495 124.568 120.400 -0.546 0.000 2.701 544 D HA -0.196 4.375 4.640 -0.114 0.000 0.235 544 D C 1.334 177.241 176.300 -0.656 0.000 1.155 544 D CA 1.899 55.309 54.000 -0.983 0.000 0.649 544 D CB -1.086 39.468 40.800 -0.410 0.000 1.050 544 D HN 1.391 nan 8.370 nan 0.000 0.425 545 G N -1.560 106.863 108.800 -0.628 0.000 2.176 545 G HA2 -0.318 3.574 3.960 -0.114 0.000 0.253 545 G HA3 -0.318 3.574 3.960 -0.114 0.000 0.253 545 G C 0.173 175.188 174.900 0.192 0.000 0.979 545 G CA 0.408 45.309 45.100 -0.332 0.000 0.641 545 G HN 0.337 nan 8.290 nan 0.000 0.530 546 K N 0.673 121.166 120.400 0.155 0.000 2.221 546 K HA 0.625 4.877 4.320 -0.114 0.000 0.258 546 K C 0.474 177.124 176.600 0.083 0.000 0.944 546 K CA -0.857 55.536 56.287 0.178 0.000 0.823 546 K CB 2.361 34.915 32.500 0.089 0.000 1.113 546 K HN 0.117 nan 8.250 nan 0.000 0.431 547 V N 2.226 122.101 119.914 -0.064 0.000 2.557 547 V HA -0.067 3.984 4.120 -0.114 0.000 0.301 547 V C 1.495 177.511 176.094 -0.131 0.000 1.026 547 V CA 0.789 62.886 62.300 -0.339 0.000 1.137 547 V CB 0.925 32.562 31.823 -0.311 0.000 0.917 547 V HN 0.950 nan 8.190 nan 0.000 0.484 548 S N 3.490 119.117 115.700 -0.121 0.000 2.891 548 S HA 0.181 4.582 4.470 -0.114 0.000 0.247 548 S C 0.928 175.485 174.600 -0.072 0.000 1.063 548 S CA -0.033 58.143 58.200 -0.039 0.000 0.857 548 S CB 0.166 63.363 63.200 -0.005 0.000 0.800 548 S HN 0.703 nan 8.310 nan 0.000 0.540 549 K N 2.159 122.499 120.400 -0.100 0.000 2.267 549 K HA 0.185 4.436 4.320 -0.114 0.000 0.282 549 K C -1.099 175.493 176.600 -0.013 0.000 1.078 549 K CA -0.063 56.187 56.287 -0.062 0.000 0.903 549 K CB 0.905 33.358 32.500 -0.079 0.000 1.111 549 K HN 0.091 nan 8.250 nan 0.000 0.475 550 D N 2.717 123.111 120.400 -0.010 0.000 2.434 550 D HA 0.038 4.610 4.640 -0.114 0.000 0.232 550 D C -0.884 175.440 176.300 0.039 0.000 1.166 550 D CA 0.037 54.030 54.000 -0.012 0.000 0.830 550 D CB 0.210 41.001 40.800 -0.015 0.000 0.960 550 D HN 0.511 nan 8.370 nan 0.000 0.497 551 S N -1.615 114.146 115.700 0.102 0.000 2.615 551 S HA 0.394 4.796 4.470 -0.114 0.000 0.269 551 S C -0.501 174.250 174.600 0.252 0.000 1.161 551 S CA -1.199 57.081 58.200 0.133 0.000 0.817 551 S CB 1.340 64.606 63.200 0.110 0.000 1.131 551 S HN 0.172 nan 8.310 nan 0.000 0.467 552 E N 1.098 121.421 120.200 0.205 0.000 2.374 552 E HA 0.544 4.826 4.350 -0.114 0.000 0.260 552 E C -0.616 176.217 176.600 0.388 0.000 1.101 552 E CA -0.879 55.648 56.400 0.213 0.000 0.907 552 E CB 0.684 30.448 29.700 0.107 0.000 1.014 552 E HN 0.825 nan 8.360 nan 0.000 0.427 553 W N 1.185 122.585 121.300 0.168 0.000 3.275 553 W HA 0.333 4.925 4.660 -0.114 0.000 0.306 553 W C -1.970 174.604 176.519 0.091 0.000 1.259 553 W CA -0.914 56.508 57.345 0.129 0.000 1.194 553 W CB 0.557 30.224 29.460 0.344 0.000 1.375 553 W HN 0.728 nan 8.180 nan 0.000 0.564 554 N N 1.526 120.180 118.700 -0.075 0.000 2.454 554 N HA 0.378 5.049 4.740 -0.114 0.000 0.291 554 N C -2.331 173.029 175.510 -0.249 0.000 1.079 554 N CA -0.545 52.446 53.050 -0.099 0.000 0.893 554 N CB 1.806 40.230 38.487 -0.106 0.000 1.512 554 N HN 0.440 nan 8.380 nan 0.000 0.497 555 Y N 1.405 122.083 120.300 0.629 0.000 2.544 555 Y HA 0.363 4.844 4.550 -0.114 0.000 0.347 555 Y C 1.076 177.207 175.900 0.386 0.000 1.089 555 Y CA -0.722 57.675 58.100 0.493 0.000 1.230 555 Y CB 0.983 39.753 38.460 0.517 0.000 1.101 555 Y HN 0.504 nan 8.280 nan 0.000 0.641 556 R N -0.612 120.092 120.500 0.340 0.000 2.285 556 R HA -0.116 4.155 4.340 -0.114 0.000 0.213 556 R C 2.240 178.669 176.300 0.216 0.000 1.068 556 R CA 1.032 57.283 56.100 0.253 0.000 1.004 556 R CB 0.166 30.585 30.300 0.198 0.000 0.873 556 R HN 0.402 nan 8.270 nan 0.000 0.467 557 S N 0.717 116.556 115.700 0.232 0.000 2.419 557 S HA -0.094 4.308 4.470 -0.114 0.000 0.235 557 S C 1.766 176.415 174.600 0.081 0.000 1.019 557 S CA 1.367 59.663 58.200 0.160 0.000 0.982 557 S CB 0.005 63.320 63.200 0.191 0.000 0.789 557 S HN 0.333 nan 8.310 nan 0.000 0.490 558 V N -0.275 119.672 119.914 0.054 0.000 3.596 558 V HA 0.403 4.455 4.120 -0.114 0.000 0.289 558 V C 0.483 176.455 176.094 -0.203 0.000 1.336 558 V CA -0.317 61.827 62.300 -0.260 0.000 1.137 558 V CB -0.573 30.975 31.823 -0.458 0.000 0.966 558 V HN 0.264 nan 8.190 nan 0.000 0.428 559 S N 1.809 117.509 115.700 -0.001 0.000 2.546 559 S HA 0.486 4.888 4.470 -0.114 0.000 0.290 559 S C 0.844 175.438 174.600 -0.011 0.000 1.290 559 S CA 0.454 58.683 58.200 0.048 0.000 1.069 559 S CB 0.856 64.159 63.200 0.172 0.000 0.846 559 S HN 0.870 nan 8.310 nan 0.000 0.495 560 G N 1.319 110.114 108.800 -0.009 0.000 2.736 560 G HA2 0.550 4.442 3.960 -0.114 0.000 0.229 560 G HA3 0.550 4.442 3.960 -0.114 0.000 0.229 560 G C -0.862 174.077 174.900 0.066 0.000 1.380 560 G CA -0.627 44.463 45.100 -0.017 0.000 1.040 560 G HN 0.596 nan 8.290 nan 0.000 0.568 561 V N 1.631 121.604 119.914 0.099 0.000 2.311 561 V HA 0.320 4.371 4.120 -0.114 0.000 0.275 561 V C -0.074 176.246 176.094 0.376 0.000 1.022 561 V CA -0.662 61.789 62.300 0.250 0.000 0.830 561 V CB 0.722 32.777 31.823 0.387 0.000 1.012 561 V HN 0.330 nan 8.190 nan 0.000 0.452 562 L N 6.116 127.508 121.223 0.280 0.000 2.454 562 L HA 0.518 4.790 4.340 -0.114 0.000 0.256 562 L C -2.114 174.796 176.870 0.068 0.000 1.136 562 L CA -1.840 53.147 54.840 0.244 0.000 0.804 562 L CB 1.062 43.150 42.059 0.048 0.000 1.181 562 L HN 0.349 nan 8.230 nan 0.000 0.469 563 P HA 0.044 nan 4.420 nan 0.000 0.266 563 P C 0.669 177.611 177.300 -0.597 0.000 1.195 563 P CA 0.206 62.856 63.100 -0.750 0.000 0.768 563 P CB 0.448 31.877 31.700 -0.453 0.000 0.838 564 T N 0.820 114.916 114.554 -0.762 0.000 2.759 564 T HA -0.105 4.176 4.350 -0.114 0.000 0.269 564 T C 0.185 174.558 174.700 -0.545 0.000 1.042 564 T CA 1.278 62.925 62.100 -0.754 0.000 1.140 564 T CB -0.199 67.897 68.868 -1.287 0.000 0.864 564 T HN 0.423 nan 8.240 nan 0.000 0.455 565 W N 1.468 122.694 121.300 -0.123 0.000 2.600 565 W HA 0.568 5.159 4.660 -0.114 0.000 0.325 565 W C -0.231 176.144 176.519 -0.240 0.000 1.034 565 W CA -1.115 56.226 57.345 -0.006 0.000 1.226 565 W CB 0.634 30.216 29.460 0.204 0.000 1.379 565 W HN -0.092 nan 8.180 nan 0.000 0.466 566 R N 2.607 123.019 120.500 -0.146 0.000 2.639 566 R HA 0.290 4.562 4.340 -0.114 0.000 0.273 566 R C -1.582 174.466 176.300 -0.421 0.000 1.732 566 R CA -0.329 55.164 56.100 -1.011 0.000 1.586 566 R CB 0.780 30.388 30.300 -1.153 0.000 1.263 566 R HN 0.311 nan 8.270 nan 0.000 0.615 567 W N 1.633 123.081 121.300 0.246 0.000 3.259 567 W HA 0.238 4.831 4.660 -0.113 0.000 0.331 567 W C -0.765 175.949 176.519 0.327 0.000 1.144 567 W CA -0.657 56.863 57.345 0.291 0.000 1.227 567 W CB 1.055 30.654 29.460 0.232 0.000 1.371 567 W HN 0.283 nan 8.180 nan 0.000 0.491 568 W N 5.669 127.153 121.300 0.307 0.000 2.367 568 W HA 0.509 5.101 4.660 -0.113 0.000 0.329 568 W C -0.770 175.824 176.519 0.124 0.000 1.066 568 W CA -1.124 56.287 57.345 0.111 0.000 1.435 568 W CB 0.332 29.723 29.460 -0.116 0.000 1.296 568 W HN 0.399 nan 8.180 nan 0.000 0.401 569 Q N 3.372 123.412 119.800 0.400 0.000 2.375 569 Q HA 0.547 4.819 4.340 -0.114 0.000 0.271 569 Q C -0.178 175.907 176.000 0.142 0.000 1.074 569 Q CA -0.660 55.254 55.803 0.184 0.000 0.808 569 Q CB 2.738 31.582 28.738 0.177 0.000 1.327 569 Q HN 0.386 nan 8.270 nan 0.000 0.441 570 T N -1.881 112.699 114.554 0.042 0.000 2.906 570 T HA 0.772 5.054 4.350 -0.114 0.000 0.295 570 T C -0.646 174.066 174.700 0.020 0.000 1.061 570 T CA -0.788 61.342 62.100 0.049 0.000 1.000 570 T CB 1.996 70.888 68.868 0.040 0.000 1.103 570 T HN 0.405 nan 8.240 nan 0.000 0.486 571 S N -0.102 115.609 115.700 0.018 0.000 2.550 571 S HA 0.516 4.918 4.470 -0.114 0.000 0.270 571 S C 1.079 175.678 174.600 -0.002 0.000 1.145 571 S CA -0.012 58.181 58.200 -0.011 0.000 0.852 571 S CB 1.565 64.744 63.200 -0.035 0.000 1.119 571 S HN 1.192 nan 8.310 nan 0.000 0.465 572 T N 0.700 115.247 114.554 -0.012 0.000 3.072 572 T HA 0.352 4.633 4.350 -0.114 0.000 0.266 572 T C 1.026 175.714 174.700 -0.020 0.000 1.127 572 T CA 1.031 63.126 62.100 -0.008 0.000 1.107 572 T CB -0.224 68.640 68.868 -0.008 0.000 0.910 572 T HN 0.851 nan 8.240 nan 0.000 0.513 573 G N 0.269 109.048 108.800 -0.035 0.000 3.321 573 G HA2 0.484 4.376 3.960 -0.114 0.000 0.169 573 G HA3 0.484 4.376 3.960 -0.114 0.000 0.169 573 G C -1.287 173.584 174.900 -0.049 0.000 1.153 573 G CA -0.813 44.261 45.100 -0.043 0.000 1.007 573 G HN 0.409 nan 8.290 nan 0.000 0.668 574 E N 0.534 120.692 120.200 -0.070 0.000 2.374 574 E HA 0.416 4.698 4.350 -0.114 0.000 0.260 574 E C -0.751 175.795 176.600 -0.090 0.000 1.101 574 E CA 0.021 56.377 56.400 -0.073 0.000 0.907 574 E CB 1.099 30.749 29.700 -0.084 0.000 1.014 574 E HN 0.156 nan 8.360 nan 0.000 0.427 575 K N 1.635 121.992 120.400 -0.072 0.000 2.206 575 K HA 0.315 4.567 4.320 -0.114 0.000 0.264 575 K C -0.344 176.195 176.600 -0.102 0.000 0.967 575 K CA -0.512 55.729 56.287 -0.077 0.000 0.844 575 K CB 1.056 33.544 32.500 -0.021 0.000 1.099 575 K HN 0.287 nan 8.250 nan 0.000 0.441 576 L N 2.329 123.460 121.223 -0.154 0.000 2.499 576 L HA 0.068 4.340 4.340 -0.114 0.000 0.281 576 L C 0.838 177.648 176.870 -0.100 0.000 1.234 576 L CA 0.138 54.892 54.840 -0.144 0.000 0.839 576 L CB 0.077 42.006 42.059 -0.216 0.000 1.104 576 L HN 0.506 nan 8.230 nan 0.000 0.500 577 R N 1.699 122.138 120.500 -0.102 0.000 2.308 577 R HA 0.529 4.801 4.340 -0.114 0.000 0.305 577 R C -0.698 175.443 176.300 -0.265 0.000 1.053 577 R CA -0.383 55.631 56.100 -0.143 0.000 0.957 577 R CB 0.981 31.214 30.300 -0.111 0.000 1.022 577 R HN 0.721 nan 8.270 nan 0.000 0.461 578 A N 4.741 127.268 122.820 -0.488 0.000 2.304 578 A HA 0.443 4.695 4.320 -0.114 0.000 0.323 578 A C -0.897 176.139 177.584 -0.914 0.000 1.195 578 A CA -0.567 50.865 52.037 -1.010 0.000 0.826 578 A CB 0.786 18.761 19.000 -1.709 0.000 1.184 578 A HN 0.905 nan 8.150 nan 0.000 0.496 579 E N 1.288 121.048 120.200 -0.732 0.000 2.423 579 E HA 0.419 4.700 4.350 -0.114 0.000 0.280 579 E C -1.688 174.848 176.600 -0.108 0.000 1.030 579 E CA -0.864 55.365 56.400 -0.284 0.000 0.812 579 E CB 0.499 30.116 29.700 -0.137 0.000 1.313 579 E HN 0.409 nan 8.360 nan 0.000 0.456 580 Y N 0.645 120.904 120.300 -0.067 0.000 2.397 580 Y HA 0.291 4.772 4.550 -0.114 0.000 0.335 580 Y C 0.312 176.089 175.900 -0.204 0.000 1.213 580 Y CA -0.557 57.425 58.100 -0.197 0.000 1.391 580 Y CB 0.507 38.838 38.460 -0.215 0.000 1.293 580 Y HN 0.519 nan 8.280 nan 0.000 0.557 581 D N 1.985 122.278 120.400 -0.178 0.000 2.454 581 D HA 0.203 4.774 4.640 -0.114 0.000 0.247 581 D C -0.469 175.688 176.300 -0.238 0.000 1.129 581 D CA -0.396 53.529 54.000 -0.126 0.000 0.877 581 D CB 0.047 40.773 40.800 -0.123 0.000 1.082 581 D HN 0.306 nan 8.370 nan 0.000 0.537 582 F N 1.111 121.073 119.950 0.020 0.000 2.797 582 F HA 0.022 4.480 4.527 -0.114 0.000 0.302 582 F C 2.492 178.303 175.800 0.019 0.000 1.130 582 F CA 0.487 58.477 58.000 -0.017 0.000 1.387 582 F CB 0.252 39.201 39.000 -0.085 0.000 1.107 582 F HN 0.365 nan 8.300 nan 0.000 0.577 583 T N -4.064 110.577 114.554 0.145 0.000 3.057 583 T HA 0.051 4.333 4.350 -0.114 0.000 0.254 583 T C 0.203 174.981 174.700 0.131 0.000 1.094 583 T CA 0.342 62.536 62.100 0.157 0.000 1.088 583 T CB 0.114 69.048 68.868 0.109 0.000 0.934 583 T HN 0.015 nan 8.240 nan 0.000 0.497 584 D N -0.092 120.243 120.400 -0.108 0.000 2.937 584 D HA 0.670 5.242 4.640 -0.114 0.000 0.215 584 D C -1.471 174.538 176.300 -0.484 0.000 1.274 584 D CA -0.289 53.514 54.000 -0.327 0.000 0.869 584 D CB 1.939 42.743 40.800 0.006 0.000 1.675 584 D HN 0.439 nan 8.370 nan 0.000 0.538 585 A N 2.568 124.753 122.820 -1.058 0.000 2.609 585 A HA 0.474 4.725 4.320 -0.114 0.000 0.291 585 A C -1.085 175.953 177.584 -0.910 0.000 1.096 585 A CA -0.636 50.973 52.037 -0.713 0.000 0.684 585 A CB 0.911 19.559 19.000 -0.587 0.000 1.282 585 A HN 0.534 nan 8.150 nan 0.000 0.412 586 Y N 1.081 120.745 120.300 -1.061 0.000 2.266 586 Y HA 0.270 4.751 4.550 -0.114 0.000 0.294 586 Y C 0.442 176.109 175.900 -0.388 0.000 1.127 586 Y CA 1.608 59.056 58.100 -1.087 0.000 1.140 586 Y CB 0.241 38.047 38.460 -1.090 0.000 1.071 586 Y HN 0.709 nan 8.280 nan 0.000 0.525 587 N N -0.085 118.497 118.700 -0.196 0.000 2.371 587 N HA 0.478 5.150 4.740 -0.114 0.000 0.291 587 N C -0.552 174.912 175.510 -0.076 0.000 1.053 587 N CA 0.083 53.092 53.050 -0.068 0.000 0.870 587 N CB 2.132 40.614 38.487 -0.008 0.000 1.503 587 N HN 0.568 nan 8.380 nan 0.000 0.485 588 G N 0.860 109.552 108.800 -0.179 0.000 2.482 588 G HA2 -0.174 3.717 3.960 -0.114 0.000 0.214 588 G HA3 -0.174 3.717 3.960 -0.114 0.000 0.214 588 G C 0.564 175.374 174.900 -0.150 0.000 1.271 588 G CA -0.199 44.504 45.100 -0.662 0.000 0.944 588 G HN 0.731 nan 8.290 nan 0.000 0.568 589 G N 0.636 109.479 108.800 0.073 0.000 2.887 589 G HA2 0.449 4.341 3.960 -0.114 0.000 0.211 589 G HA3 0.449 4.341 3.960 -0.114 0.000 0.211 589 G C 0.505 175.435 174.900 0.050 0.000 1.152 589 G CA 1.293 46.575 45.100 0.303 0.000 0.769 589 G HN 1.625 nan 8.290 nan 0.000 0.541 590 N N -0.468 118.111 118.700 -0.202 0.000 2.598 590 N HA 0.297 4.969 4.740 -0.114 0.000 0.263 590 N C -0.845 174.498 175.510 -0.279 0.000 1.254 590 N CA -0.247 52.522 53.050 -0.468 0.000 0.863 590 N CB 1.391 39.172 38.487 -1.177 0.000 1.586 590 N HN 0.039 nan 8.380 nan 0.000 0.491 591 S N 0.170 115.728 115.700 -0.237 0.000 2.776 591 S HA 0.699 5.100 4.470 -0.114 0.000 0.306 591 S C -0.137 174.323 174.600 -0.234 0.000 1.114 591 S CA -0.902 57.259 58.200 -0.064 0.000 0.973 591 S CB 0.953 64.238 63.200 0.141 0.000 1.250 591 S HN 0.503 nan 8.310 nan 0.000 0.549 592 L N 0.933 121.976 121.223 -0.300 0.000 2.309 592 L HA 0.592 4.863 4.340 -0.114 0.000 0.282 592 L C -0.019 176.578 176.870 -0.454 0.000 1.036 592 L CA -0.597 54.001 54.840 -0.405 0.000 0.806 592 L CB 1.356 43.152 42.059 -0.438 0.000 1.220 592 L HN 0.713 nan 8.230 nan 0.000 0.429 593 K N 2.791 122.802 120.400 -0.648 0.000 2.270 593 K HA 0.613 4.865 4.320 -0.114 0.000 0.255 593 K C -1.710 174.341 176.600 -0.915 0.000 0.936 593 K CA -0.504 55.461 56.287 -0.538 0.000 0.809 593 K CB 1.362 33.685 32.500 -0.296 0.000 1.131 593 K HN 0.311 nan 8.250 nan 0.000 0.427 594 F N 2.182 122.099 119.950 -0.054 0.000 2.499 594 F HA 0.342 4.801 4.527 -0.114 0.000 0.333 594 F C -0.137 175.636 175.800 -0.046 0.000 1.138 594 F CA -0.530 57.423 58.000 -0.079 0.000 0.945 594 F CB 2.082 41.096 39.000 0.024 0.000 1.181 594 F HN 0.560 nan 8.300 nan 0.000 0.435 595 S N 1.692 117.406 115.700 0.024 0.000 2.596 595 S HA 1.016 5.418 4.470 -0.114 0.000 0.270 595 S C -0.657 173.950 174.600 0.013 0.000 1.155 595 S CA -0.448 57.772 58.200 0.034 0.000 0.827 595 S CB 2.157 65.332 63.200 -0.042 0.000 1.130 595 S HN 1.436 nan 8.310 nan 0.000 0.467 596 G N 0.509 109.333 108.800 0.039 0.000 2.339 596 G HA2 0.383 4.275 3.960 -0.114 0.000 0.302 596 G HA3 0.383 4.275 3.960 -0.114 0.000 0.302 596 G C -2.431 172.464 174.900 -0.007 0.000 1.425 596 G CA -0.909 44.184 45.100 -0.012 0.000 0.899 596 G HN 0.690 nan 8.290 nan 0.000 0.619 597 D N 0.266 120.643 120.400 -0.039 0.000 2.343 597 D HA 0.408 4.980 4.640 -0.114 0.000 0.255 597 D C 0.402 176.629 176.300 -0.120 0.000 1.187 597 D CA 0.134 54.102 54.000 -0.054 0.000 0.875 597 D CB 1.786 42.559 40.800 -0.045 0.000 1.136 597 D HN 0.249 nan 8.370 nan 0.000 0.469 598 V N 2.637 122.444 119.914 -0.179 0.000 2.406 598 V HA 0.302 4.354 4.120 -0.114 0.000 0.272 598 V C 1.262 177.245 176.094 -0.185 0.000 1.043 598 V CA -0.358 61.763 62.300 -0.299 0.000 0.915 598 V CB 1.278 32.724 31.823 -0.628 0.000 0.988 598 V HN 0.704 nan 8.190 nan 0.000 0.466 599 A N 3.903 126.632 122.820 -0.152 0.000 2.123 599 A HA 0.597 4.848 4.320 -0.114 0.000 0.214 599 A C 1.091 178.627 177.584 -0.080 0.000 1.152 599 A CA 1.047 53.027 52.037 -0.096 0.000 0.728 599 A CB -0.104 18.849 19.000 -0.078 0.000 0.814 599 A HN 1.251 nan 8.150 nan 0.000 0.464 600 G N -1.193 107.549 108.800 -0.096 0.000 2.321 600 G HA2 0.357 4.248 3.960 -0.114 0.000 0.296 600 G HA3 0.357 4.248 3.960 -0.114 0.000 0.296 600 G C -0.999 173.863 174.900 -0.063 0.000 1.287 600 G CA -0.425 44.636 45.100 -0.064 0.000 0.846 600 G HN 0.267 nan 8.290 nan 0.000 0.508 601 K N 0.258 120.638 120.400 -0.034 0.000 2.491 601 K HA 0.398 4.650 4.320 -0.114 0.000 0.279 601 K C -0.720 175.860 176.600 -0.033 0.000 1.026 601 K CA 0.888 57.164 56.287 -0.019 0.000 1.070 601 K CB -0.103 32.389 32.500 -0.013 0.000 0.887 601 K HN 0.487 nan 8.250 nan 0.000 0.481 602 T N 3.883 118.423 114.554 -0.024 0.000 2.932 602 T HA 0.260 4.542 4.350 -0.114 0.000 0.318 602 T C -1.696 172.975 174.700 -0.049 0.000 1.265 602 T CA -1.018 61.055 62.100 -0.046 0.000 1.036 602 T CB 1.422 70.234 68.868 -0.094 0.000 1.209 602 T HN 0.525 nan 8.240 nan 0.000 0.484 603 D N 2.648 122.995 120.400 -0.088 0.000 2.498 603 D HA 0.512 5.083 4.640 -0.114 0.000 0.247 603 D C -0.386 175.783 176.300 -0.219 0.000 1.070 603 D CA -0.467 53.404 54.000 -0.215 0.000 0.842 603 D CB 2.336 43.096 40.800 -0.067 0.000 1.361 603 D HN 0.689 nan 8.370 nan 0.000 0.484 604 Q N 0.189 119.752 119.800 -0.396 0.000 2.522 604 Q HA 0.545 4.816 4.340 -0.114 0.000 0.285 604 Q C -2.153 173.763 176.000 -0.140 0.000 0.982 604 Q CA -0.945 54.751 55.803 -0.178 0.000 0.805 604 Q CB 2.385 31.049 28.738 -0.123 0.000 1.457 604 Q HN 0.283 nan 8.270 nan 0.000 0.394 605 D N -0.438 119.962 120.400 0.001 0.000 2.552 605 D HA 0.637 5.209 4.640 -0.114 0.000 0.239 605 D C -1.101 175.196 176.300 -0.005 0.000 1.139 605 D CA -0.912 53.106 54.000 0.031 0.000 0.914 605 D CB 2.139 42.946 40.800 0.012 0.000 1.461 605 D HN 0.385 nan 8.370 nan 0.000 0.462 606 V N 0.542 120.442 119.914 -0.023 0.000 2.488 606 V HA 0.448 4.500 4.120 -0.114 0.000 0.293 606 V C -0.511 175.579 176.094 -0.007 0.000 1.027 606 V CA -0.873 61.455 62.300 0.047 0.000 0.862 606 V CB 1.115 33.007 31.823 0.116 0.000 1.008 606 V HN 0.414 nan 8.190 nan 0.000 0.428 607 R N 3.886 124.346 120.500 -0.066 0.000 2.216 607 R HA 0.566 4.838 4.340 -0.114 0.000 0.332 607 R C 0.504 177.074 176.300 0.449 0.000 1.056 607 R CA -0.123 55.947 56.100 -0.050 0.000 0.901 607 R CB 0.977 30.876 30.300 -0.669 0.000 1.039 607 R HN 0.682 nan 8.270 nan 0.000 0.456 608 L N 1.877 123.365 121.223 0.443 0.000 2.349 608 L HA 0.276 4.548 4.340 -0.114 0.000 0.200 608 L C -0.222 176.597 176.870 -0.086 0.000 1.064 608 L CA 0.420 55.445 54.840 0.308 0.000 0.821 608 L CB 0.277 42.549 42.059 0.355 0.000 1.027 608 L HN 0.510 nan 8.230 nan 0.000 0.476 609 Y N -0.841 119.534 120.300 0.125 0.000 2.425 609 Y HA 0.350 4.832 4.550 -0.114 0.000 0.344 609 Y C 0.121 175.796 175.900 -0.376 0.000 0.969 609 Y CA -0.700 57.262 58.100 -0.230 0.000 1.052 609 Y CB 2.063 40.467 38.460 -0.094 0.000 1.215 609 Y HN -0.253 nan 8.280 nan 0.000 0.451 610 S N 2.104 117.437 115.700 -0.613 0.000 2.537 610 S HA 0.706 5.108 4.470 -0.114 0.000 0.275 610 S C -0.228 174.347 174.600 -0.041 0.000 1.272 610 S CA -0.106 57.981 58.200 -0.188 0.000 1.050 610 S CB 0.108 63.204 63.200 -0.174 0.000 0.961 610 S HN 0.796 nan 8.310 nan 0.000 0.496 611 T N 1.286 115.890 114.554 0.083 0.000 2.787 611 T HA 0.584 4.866 4.350 -0.114 0.000 0.297 611 T C -1.187 173.493 174.700 -0.032 0.000 1.221 611 T CA -0.959 61.107 62.100 -0.058 0.000 1.006 611 T CB 1.604 70.392 68.868 -0.134 0.000 1.328 611 T HN 0.543 nan 8.240 nan 0.000 0.509 612 K N 1.388 121.701 120.400 -0.146 0.000 2.896 612 K HA 0.468 4.720 4.320 -0.114 0.000 0.228 612 K C -1.720 174.737 176.600 -0.237 0.000 1.151 612 K CA -0.503 55.620 56.287 -0.274 0.000 1.035 612 K CB 0.304 32.717 32.500 -0.145 0.000 1.263 612 K HN 0.624 nan 8.250 nan 0.000 0.574 613 L N 3.429 124.493 121.223 -0.265 0.000 2.305 613 L HA 0.407 4.678 4.340 -0.114 0.000 0.284 613 L C -0.092 176.666 176.870 -0.187 0.000 1.013 613 L CA -0.930 53.800 54.840 -0.183 0.000 0.819 613 L CB 1.555 43.521 42.059 -0.156 0.000 1.227 613 L HN 0.344 nan 8.230 nan 0.000 0.417 614 E N 3.422 123.542 120.200 -0.133 0.000 2.259 614 E HA 0.301 4.582 4.350 -0.114 0.000 0.281 614 E C -0.564 175.982 176.600 -0.089 0.000 1.027 614 E CA -0.396 55.939 56.400 -0.108 0.000 0.838 614 E CB 2.170 31.825 29.700 -0.075 0.000 1.066 614 E HN 0.157 nan 8.360 nan 0.000 0.401 615 V N 3.100 122.964 119.914 -0.083 0.000 2.472 615 V HA 0.409 4.461 4.120 -0.114 0.000 0.290 615 V C 0.701 176.770 176.094 -0.042 0.000 1.037 615 V CA -0.465 61.792 62.300 -0.071 0.000 0.908 615 V CB 1.435 33.211 31.823 -0.078 0.000 0.985 615 V HN 0.863 nan 8.190 nan 0.000 0.454 616 T N 0.252 114.788 114.554 -0.030 0.000 2.858 616 T HA 0.413 4.695 4.350 -0.114 0.000 0.285 616 T C 0.653 175.350 174.700 -0.005 0.000 1.052 616 T CA -0.666 61.425 62.100 -0.015 0.000 1.009 616 T CB 1.789 70.649 68.868 -0.013 0.000 1.241 616 T HN 0.443 nan 8.240 nan 0.000 0.542 617 E N 0.198 120.399 120.200 0.003 0.000 2.265 617 E HA -0.065 4.217 4.350 -0.114 0.000 0.196 617 E C 1.109 177.721 176.600 0.019 0.000 0.996 617 E CA 0.941 57.348 56.400 0.011 0.000 0.832 617 E CB -0.086 29.622 29.700 0.013 0.000 0.756 617 E HN 0.449 nan 8.360 nan 0.000 0.491 618 K N 0.000 120.411 120.400 0.019 0.000 2.374 618 K HA 0.103 4.355 4.320 -0.114 0.000 0.196 618 K C 0.121 176.744 176.600 0.038 0.000 1.023 618 K CA 0.103 56.412 56.287 0.037 0.000 1.103 618 K CB 0.406 32.927 32.500 0.035 0.000 0.848 618 K HN -0.103 nan 8.250 nan 0.000 0.528 619 T N 2.279 116.842 114.554 0.015 0.000 2.901 619 T HA 0.216 4.497 4.350 -0.114 0.000 0.301 619 T C 0.023 174.734 174.700 0.019 0.000 1.012 619 T CA -0.131 61.971 62.100 0.003 0.000 1.135 619 T CB 0.709 69.557 68.868 -0.033 0.000 0.936 619 T HN -0.119 nan 8.240 nan 0.000 0.539 620 K N 1.827 122.245 120.400 0.030 0.000 2.395 620 K HA 0.574 4.826 4.320 -0.114 0.000 0.247 620 K C -1.038 175.602 176.600 0.066 0.000 0.973 620 K CA -1.055 55.268 56.287 0.061 0.000 0.828 620 K CB 2.446 34.985 32.500 0.066 0.000 1.272 620 K HN 0.385 nan 8.250 nan 0.000 0.439 621 L N 1.284 122.595 121.223 0.147 0.000 2.313 621 L HA 0.459 4.731 4.340 -0.114 0.000 0.283 621 L C -0.811 176.215 176.870 0.260 0.000 1.013 621 L CA -0.101 54.863 54.840 0.206 0.000 0.816 621 L CB 1.049 43.295 42.059 0.312 0.000 1.236 621 L HN 0.453 nan 8.230 nan 0.000 0.419 622 R N 4.275 124.887 120.500 0.187 0.000 2.437 622 R HA 0.769 5.041 4.340 -0.114 0.000 0.310 622 R C -1.537 174.876 176.300 0.188 0.000 0.955 622 R CA -0.851 55.346 56.100 0.162 0.000 0.851 622 R CB 2.175 32.519 30.300 0.073 0.000 1.161 622 R HN 0.487 nan 8.270 nan 0.000 0.446 623 V N 2.056 122.117 119.914 0.244 0.000 2.525 623 V HA 0.526 4.578 4.120 -0.114 0.000 0.299 623 V C -0.361 175.862 176.094 0.214 0.000 1.034 623 V CA -0.957 61.514 62.300 0.285 0.000 0.863 623 V CB 1.740 33.814 31.823 0.419 0.000 0.999 623 V HN 0.906 nan 8.190 nan 0.000 0.423 624 A N 4.348 127.198 122.820 0.049 0.000 2.290 624 A HA 0.930 5.182 4.320 -0.114 0.000 0.310 624 A C -0.449 177.239 177.584 0.174 0.000 1.202 624 A CA -0.176 51.741 52.037 -0.201 0.000 0.837 624 A CB 0.354 18.758 19.000 -0.993 0.000 1.139 624 A HN 1.379 nan 8.150 nan 0.000 0.509 625 H N -0.498 118.691 119.070 0.199 0.000 2.981 625 H HA 0.841 5.329 4.556 -0.114 0.000 0.327 625 H C -1.007 174.215 175.328 -0.177 0.000 1.342 625 H CA -0.918 55.174 56.048 0.074 0.000 1.123 625 H CB 1.276 31.095 29.762 0.094 0.000 1.851 625 H HN 0.616 nan 8.280 nan 0.000 0.531 626 K N 0.827 120.931 120.400 -0.493 0.000 2.546 626 K HA 0.496 4.747 4.320 -0.114 0.000 0.264 626 K C -0.015 176.329 176.600 -0.426 0.000 0.937 626 K CA 0.084 55.983 56.287 -0.647 0.000 0.833 626 K CB 2.035 33.637 32.500 -1.497 0.000 1.378 626 K HN 1.390 nan 8.250 nan 0.000 0.432 627 G N 1.255 109.928 108.800 -0.212 0.000 2.553 627 G HA2 0.064 3.956 3.960 -0.114 0.000 0.242 627 G HA3 0.064 3.956 3.960 -0.114 0.000 0.242 627 G C 0.589 175.576 174.900 0.146 0.000 1.277 627 G CA 0.308 45.350 45.100 -0.096 0.000 0.910 627 G HN 1.813 nan 8.290 nan 0.000 0.576 628 G N -1.101 107.767 108.800 0.113 0.000 2.157 628 G HA2 -0.102 3.790 3.960 -0.114 0.000 0.248 628 G HA3 -0.102 3.790 3.960 -0.114 0.000 0.248 628 G C 0.427 175.463 174.900 0.227 0.000 0.979 628 G CA 1.386 46.626 45.100 0.235 0.000 0.650 628 G HN 1.517 nan 8.290 nan 0.000 0.529 629 K N 0.487 120.951 120.400 0.106 0.000 2.484 629 K HA 0.393 4.644 4.320 -0.114 0.000 0.280 629 K C 1.544 178.298 176.600 0.256 0.000 1.013 629 K CA 1.314 57.679 56.287 0.130 0.000 1.029 629 K CB -0.261 32.277 32.500 0.064 0.000 0.902 629 K HN 1.539 nan 8.250 nan 0.000 0.481 630 G N 2.052 110.968 108.800 0.192 0.000 2.141 630 G HA2 -0.245 3.646 3.960 -0.114 0.000 0.231 630 G HA3 -0.245 3.646 3.960 -0.114 0.000 0.231 630 G C -0.290 174.691 174.900 0.135 0.000 0.984 630 G CA 0.262 45.480 45.100 0.197 0.000 0.660 630 G HN 0.991 nan 8.290 nan 0.000 0.525 631 S N -1.645 114.089 115.700 0.056 0.000 2.671 631 S HA 0.810 5.212 4.470 -0.114 0.000 0.277 631 S C -0.907 173.601 174.600 -0.153 0.000 1.165 631 S CA -0.867 57.207 58.200 -0.209 0.000 0.822 631 S CB 2.159 65.096 63.200 -0.439 0.000 1.150 631 S HN 0.382 nan 8.310 nan 0.000 0.479 632 K N 0.721 120.983 120.400 -0.230 0.000 2.221 632 K HA 0.749 5.001 4.320 -0.114 0.000 0.258 632 K C -1.466 174.880 176.600 -0.423 0.000 0.944 632 K CA -0.838 55.271 56.287 -0.297 0.000 0.823 632 K CB 2.055 34.419 32.500 -0.227 0.000 1.113 632 K HN 0.483 nan 8.250 nan 0.000 0.431 633 V N 3.378 122.911 119.914 -0.635 0.000 2.656 633 V HA 0.459 4.511 4.120 -0.114 0.000 0.307 633 V C -1.247 174.380 176.094 -0.780 0.000 1.051 633 V CA -0.943 60.898 62.300 -0.765 0.000 0.893 633 V CB 1.048 32.226 31.823 -1.076 0.000 0.999 633 V HN 0.640 nan 8.190 nan 0.000 0.426 634 Y N 2.917 122.991 120.300 -0.376 0.000 2.536 634 Y HA 0.740 5.221 4.550 -0.114 0.000 0.347 634 Y C -0.071 175.607 175.900 -0.371 0.000 1.000 634 Y CA -1.006 56.955 58.100 -0.232 0.000 1.051 634 Y CB 2.220 40.725 38.460 0.074 0.000 1.259 634 Y HN 0.576 nan 8.280 nan 0.000 0.468 635 M N 2.468 121.910 119.600 -0.262 0.000 2.238 635 M HA 0.790 5.201 4.480 -0.114 0.000 0.350 635 M C -1.068 174.782 176.300 -0.750 0.000 1.138 635 M CA -0.348 54.677 55.300 -0.457 0.000 1.040 635 M CB 1.097 33.475 32.600 -0.370 0.000 1.639 635 M HN 0.719 nan 8.290 nan 0.000 0.451 636 A N 3.986 126.191 122.820 -1.025 0.000 2.435 636 A HA 0.889 5.140 4.320 -0.114 0.000 0.304 636 A C -1.793 175.187 177.584 -1.008 0.000 1.064 636 A CA -0.535 50.729 52.037 -1.288 0.000 0.727 636 A CB 0.934 18.725 19.000 -2.015 0.000 1.284 636 A HN 0.694 nan 8.150 nan 0.000 0.415 637 F N 0.436 120.298 119.950 -0.146 0.000 2.522 637 F HA 0.669 5.128 4.527 -0.114 0.000 0.324 637 F C 0.819 176.508 175.800 -0.184 0.000 1.077 637 F CA -0.663 57.329 58.000 -0.014 0.000 0.944 637 F CB 2.355 41.326 39.000 -0.048 0.000 1.175 637 F HN 0.456 nan 8.300 nan 0.000 0.468 638 S N 0.042 115.564 115.700 -0.297 0.000 2.480 638 S HA 0.405 4.807 4.470 -0.114 0.000 0.286 638 S C 0.519 175.110 174.600 -0.015 0.000 1.180 638 S CA -0.255 57.647 58.200 -0.495 0.000 1.075 638 S CB 0.579 63.301 63.200 -0.797 0.000 0.996 638 S HN 0.804 nan 8.310 nan 0.000 0.487 639 T N 0.460 115.030 114.554 0.027 0.000 3.176 639 T HA 0.288 4.570 4.350 -0.114 0.000 0.263 639 T C 0.420 175.247 174.700 0.212 0.000 1.021 639 T CA -0.047 62.149 62.100 0.161 0.000 0.905 639 T CB -0.511 68.413 68.868 0.093 0.000 1.057 639 T HN 0.683 nan 8.240 nan 0.000 0.558 640 T N -1.356 113.225 114.554 0.046 0.000 2.893 640 T HA 0.556 4.837 4.350 -0.114 0.000 0.291 640 T C -2.498 171.803 174.700 -0.664 0.000 1.028 640 T CA -1.966 59.987 62.100 -0.245 0.000 0.995 640 T CB 2.336 71.087 68.868 -0.196 0.000 1.051 640 T HN -0.289 nan 8.240 nan 0.000 0.470 641 P HA -0.017 nan 4.420 nan 0.000 0.225 641 P C 0.674 177.446 177.300 -0.880 0.000 1.148 641 P CA 0.968 63.379 63.100 -1.148 0.000 0.779 641 P CB -0.094 31.100 31.700 -0.842 0.000 0.780 642 D N -2.435 117.541 120.400 -0.706 0.000 2.325 642 D HA -0.124 4.448 4.640 -0.114 0.000 0.225 642 D C -0.220 175.776 176.300 -0.507 0.000 1.096 642 D CA -0.836 52.636 54.000 -0.879 0.000 0.844 642 D CB -1.026 39.407 40.800 -0.612 0.000 0.925 642 D HN 0.059 nan 8.370 nan 0.000 0.513 643 Y N -0.740 119.417 120.300 -0.238 0.000 3.790 643 Y HA -0.229 4.252 4.550 -0.114 0.000 0.226 643 Y C -0.117 175.629 175.900 -0.258 0.000 1.257 643 Y CA -0.376 57.603 58.100 -0.201 0.000 1.765 643 Y CB -2.454 36.047 38.460 0.068 0.000 1.552 643 Y HN 0.043 nan 8.280 nan 0.000 0.650 644 K N 0.476 120.791 120.400 -0.142 0.000 2.174 644 K HA 0.459 4.711 4.320 -0.114 0.000 0.275 644 K C 0.083 176.552 176.600 -0.218 0.000 1.015 644 K CA -0.510 55.742 56.287 -0.059 0.000 0.933 644 K CB 0.288 32.772 32.500 -0.026 0.000 1.025 644 K HN 0.165 nan 8.250 nan 0.000 0.463 645 F N 1.915 121.885 119.950 0.033 0.000 2.848 645 F HA 0.094 4.553 4.527 -0.114 0.000 0.321 645 F C 0.584 176.506 175.800 0.205 0.000 1.281 645 F CA -0.612 57.411 58.000 0.039 0.000 1.209 645 F CB 0.306 39.253 39.000 -0.088 0.000 1.152 645 F HN 0.440 nan 8.300 nan 0.000 0.521 646 D N -2.246 118.291 120.400 0.228 0.000 2.368 646 D HA 0.003 4.574 4.640 -0.114 0.000 0.218 646 D C 0.001 176.396 176.300 0.158 0.000 1.112 646 D CA 0.058 54.162 54.000 0.174 0.000 0.834 646 D CB -0.046 40.803 40.800 0.081 0.000 0.953 646 D HN 0.076 nan 8.370 nan 0.000 0.505 647 D N 0.632 121.161 120.400 0.215 0.000 2.373 647 D HA 0.381 4.953 4.640 -0.114 0.000 0.227 647 D C 1.090 177.551 176.300 0.268 0.000 1.091 647 D CA -0.523 53.582 54.000 0.174 0.000 0.840 647 D CB 1.590 42.468 40.800 0.130 0.000 1.060 647 D HN 0.010 nan 8.370 nan 0.000 0.502 648 A N 3.888 126.805 122.820 0.163 0.000 2.070 648 A HA -0.153 4.099 4.320 -0.114 0.000 0.220 648 A C 1.443 179.140 177.584 0.188 0.000 1.159 648 A CA 1.039 53.157 52.037 0.136 0.000 0.656 648 A CB 0.023 19.033 19.000 0.017 0.000 0.800 648 A HN 0.520 nan 8.150 nan 0.000 0.453 649 D N -0.721 119.779 120.400 0.167 0.000 2.340 649 D HA 0.261 4.833 4.640 -0.114 0.000 0.220 649 D C 1.075 177.489 176.300 0.190 0.000 1.039 649 D CA 0.908 54.998 54.000 0.150 0.000 0.866 649 D CB 0.282 41.145 40.800 0.104 0.000 0.913 649 D HN 0.420 nan 8.370 nan 0.000 0.523 650 A N -0.274 122.692 122.820 0.244 0.000 2.594 650 A HA 0.267 4.518 4.320 -0.114 0.000 0.287 650 A C -0.574 177.027 177.584 0.028 0.000 1.227 650 A CA -0.551 51.628 52.037 0.237 0.000 0.952 650 A CB -0.027 19.096 19.000 0.205 0.000 1.161 650 A HN 0.013 nan 8.150 nan 0.000 0.524 651 W N 0.707 122.005 121.300 -0.004 0.000 2.587 651 W HA 0.597 5.189 4.660 -0.114 0.000 0.324 651 W C -0.351 176.117 176.519 -0.084 0.000 1.040 651 W CA -0.490 56.790 57.345 -0.108 0.000 1.222 651 W CB 1.521 30.886 29.460 -0.158 0.000 1.381 651 W HN -0.140 nan 8.180 nan 0.000 0.483 652 K N 2.706 123.110 120.400 0.006 0.000 2.507 652 K HA 0.224 4.476 4.320 -0.114 0.000 0.252 652 K C -0.786 175.752 176.600 -0.103 0.000 0.943 652 K CA -1.006 55.172 56.287 -0.182 0.000 0.808 652 K CB 2.292 34.325 32.500 -0.779 0.000 1.142 652 K HN 0.596 nan 8.250 nan 0.000 0.426 653 E N 3.963 124.192 120.200 0.048 0.000 2.316 653 E HA 0.184 4.466 4.350 -0.114 0.000 0.275 653 E C -0.509 176.048 176.600 -0.072 0.000 1.029 653 E CA -0.412 55.916 56.400 -0.119 0.000 0.871 653 E CB 0.664 30.300 29.700 -0.107 0.000 1.022 653 E HN 0.378 nan 8.360 nan 0.000 0.418 654 L N 3.402 124.497 121.223 -0.214 0.000 2.371 654 L HA 0.219 4.491 4.340 -0.114 0.000 0.272 654 L C 0.296 177.159 176.870 -0.011 0.000 1.124 654 L CA -0.414 54.384 54.840 -0.071 0.000 0.816 654 L CB 1.260 43.065 42.059 -0.423 0.000 1.129 654 L HN 0.536 nan 8.230 nan 0.000 0.448 655 T N 4.452 119.109 114.554 0.171 0.000 2.811 655 T HA 0.428 4.710 4.350 -0.114 0.000 0.309 655 T C 0.185 175.025 174.700 0.233 0.000 1.005 655 T CA -0.398 61.789 62.100 0.144 0.000 0.955 655 T CB 0.045 68.988 68.868 0.124 0.000 0.970 655 T HN 0.261 nan 8.240 nan 0.000 0.496 656 L N 3.169 124.483 121.223 0.152 0.000 2.418 656 L HA 0.677 4.949 4.340 -0.114 0.000 0.265 656 L C 0.793 177.742 176.870 0.132 0.000 1.143 656 L CA -0.407 54.554 54.840 0.203 0.000 0.809 656 L CB 0.986 43.120 42.059 0.125 0.000 1.124 656 L HN 0.718 nan 8.230 nan 0.000 0.456 657 S N -0.999 114.769 115.700 0.113 0.000 2.672 657 S HA 0.304 4.705 4.470 -0.114 0.000 0.271 657 S C -0.365 174.231 174.600 -0.007 0.000 1.171 657 S CA -0.818 57.407 58.200 0.041 0.000 0.817 657 S CB 1.599 64.814 63.200 0.025 0.000 1.150 657 S HN 0.539 nan 8.310 nan 0.000 0.478 658 D N 0.879 121.262 120.400 -0.029 0.000 2.355 658 D HA 0.242 4.813 4.640 -0.114 0.000 0.218 658 D C -0.182 176.046 176.300 -0.120 0.000 1.004 658 D CA 0.603 54.563 54.000 -0.068 0.000 0.880 658 D CB -0.178 40.599 40.800 -0.039 0.000 0.911 658 D HN 0.397 nan 8.370 nan 0.000 0.528 659 N N -0.352 118.290 118.700 -0.098 0.000 2.432 659 N HA 0.162 4.833 4.740 -0.114 0.000 0.292 659 N C -0.430 175.003 175.510 -0.128 0.000 1.193 659 N CA -0.598 52.397 53.050 -0.092 0.000 0.878 659 N CB 0.495 38.992 38.487 0.017 0.000 1.252 659 N HN -0.045 nan 8.380 nan 0.000 0.520 660 W N 1.052 122.356 121.300 0.007 0.000 2.264 660 W HA 0.109 4.700 4.660 -0.114 0.000 0.331 660 W C 0.967 177.449 176.519 -0.062 0.000 1.364 660 W CA 0.061 57.397 57.345 -0.015 0.000 1.253 660 W CB 0.243 29.809 29.460 0.177 0.000 1.215 660 W HN 0.345 nan 8.180 nan 0.000 0.561 661 T N 0.716 115.277 114.554 0.011 0.000 2.906 661 T HA 0.420 4.702 4.350 -0.114 0.000 0.295 661 T C -1.075 173.490 174.700 -0.226 0.000 1.061 661 T CA -1.148 60.896 62.100 -0.093 0.000 1.000 661 T CB 1.892 70.665 68.868 -0.157 0.000 1.103 661 T HN 0.244 nan 8.240 nan 0.000 0.486 662 N N 1.067 119.688 118.700 -0.132 0.000 2.491 662 N HA 0.318 4.990 4.740 -0.114 0.000 0.274 662 N C -1.128 174.348 175.510 -0.056 0.000 1.023 662 N CA -0.467 52.501 53.050 -0.137 0.000 0.902 662 N CB 1.346 39.776 38.487 -0.094 0.000 1.267 662 N HN 0.723 nan 8.380 nan 0.000 0.503 663 E N 1.046 121.240 120.200 -0.011 0.000 2.202 663 E HA 0.293 4.575 4.350 -0.114 0.000 0.272 663 E C -0.889 175.624 176.600 -0.145 0.000 0.951 663 E CA -0.714 55.629 56.400 -0.096 0.000 0.813 663 E CB 2.305 31.950 29.700 -0.092 0.000 1.151 663 E HN 0.486 nan 8.360 nan 0.000 0.398 664 E N 2.175 122.191 120.200 -0.306 0.000 2.212 664 E HA 0.421 4.703 4.350 -0.114 0.000 0.268 664 E C -1.544 174.784 176.600 -0.453 0.000 0.902 664 E CA -0.567 55.710 56.400 -0.205 0.000 0.779 664 E CB 0.916 30.551 29.700 -0.109 0.000 1.172 664 E HN 0.269 nan 8.360 nan 0.000 0.409 665 F N 1.770 121.759 119.950 0.065 0.000 2.551 665 F HA 0.238 4.697 4.527 -0.114 0.000 0.316 665 F C 0.065 175.896 175.800 0.053 0.000 1.089 665 F CA -1.107 56.936 58.000 0.071 0.000 0.915 665 F CB 1.548 40.615 39.000 0.112 0.000 1.186 665 F HN 0.329 nan 8.300 nan 0.000 0.456 666 D N 2.882 123.410 120.400 0.213 0.000 2.348 666 D HA 0.209 4.781 4.640 -0.114 0.000 0.253 666 D C 0.206 176.588 176.300 0.137 0.000 1.161 666 D CA 0.193 54.270 54.000 0.128 0.000 0.876 666 D CB 1.021 41.873 40.800 0.088 0.000 1.160 666 D HN 0.564 nan 8.370 nan 0.000 0.459 667 L N 3.029 124.303 121.223 0.085 0.000 2.700 667 L HA 0.031 4.302 4.340 -0.114 0.000 0.234 667 L C 2.085 178.972 176.870 0.029 0.000 1.156 667 L CA -0.106 54.763 54.840 0.048 0.000 0.946 667 L CB -0.096 41.948 42.059 -0.025 0.000 1.216 667 L HN 0.365 nan 8.230 nan 0.000 0.493 668 S N -0.567 115.156 115.700 0.039 0.000 2.419 668 S HA -0.206 4.196 4.470 -0.114 0.000 0.235 668 S C 2.154 176.771 174.600 0.029 0.000 1.019 668 S CA 1.365 59.582 58.200 0.028 0.000 0.982 668 S CB -0.427 62.791 63.200 0.030 0.000 0.789 668 S HN 0.574 nan 8.310 nan 0.000 0.490 669 S N 1.662 117.387 115.700 0.042 0.000 2.474 669 S HA 0.125 4.526 4.470 -0.114 0.000 0.235 669 S C 1.464 176.086 174.600 0.037 0.000 0.997 669 S CA 0.632 58.858 58.200 0.043 0.000 0.949 669 S CB -0.744 62.490 63.200 0.057 0.000 0.766 669 S HN 0.585 nan 8.310 nan 0.000 0.517 670 L N 1.367 122.607 121.223 0.029 0.000 2.628 670 L HA 0.409 4.680 4.340 -0.114 0.000 0.229 670 L C 1.183 178.053 176.870 0.001 0.000 1.137 670 L CA -0.254 54.596 54.840 0.017 0.000 0.909 670 L CB -0.529 41.532 42.059 0.003 0.000 1.137 670 L HN 0.310 nan 8.230 nan 0.000 0.470 671 A N 0.212 123.035 122.820 0.004 0.000 2.565 671 A HA 0.347 4.599 4.320 -0.114 0.000 0.237 671 A C 1.504 179.087 177.584 -0.001 0.000 1.053 671 A CA 0.919 52.954 52.037 -0.002 0.000 0.755 671 A CB -0.202 18.800 19.000 0.004 0.000 0.980 671 A HN 0.618 nan 8.150 nan 0.000 0.506 672 G N 1.727 110.523 108.800 -0.008 0.000 2.253 672 G HA2 -0.242 3.649 3.960 -0.114 0.000 0.251 672 G HA3 -0.242 3.649 3.960 -0.114 0.000 0.251 672 G C 0.434 175.332 174.900 -0.002 0.000 0.998 672 G CA 0.783 45.881 45.100 -0.004 0.000 0.621 672 G HN 0.882 nan 8.290 nan 0.000 0.524 673 K N 0.422 120.819 120.400 -0.005 0.000 2.127 673 K HA 0.611 4.863 4.320 -0.114 0.000 0.240 673 K C -0.246 176.330 176.600 -0.040 0.000 1.024 673 K CA 0.079 56.367 56.287 0.001 0.000 0.918 673 K CB 0.746 33.254 32.500 0.014 0.000 1.108 673 K HN 0.095 nan 8.250 nan 0.000 0.485 674 T N 1.138 115.664 114.554 -0.046 0.000 2.824 674 T HA 0.414 4.696 4.350 -0.114 0.000 0.282 674 T C -0.147 174.415 174.700 -0.230 0.000 0.993 674 T CA -0.652 61.328 62.100 -0.200 0.000 0.967 674 T CB 0.710 69.390 68.868 -0.314 0.000 0.960 674 T HN 0.304 nan 8.240 nan 0.000 0.441 675 I N 3.237 123.640 120.570 -0.277 0.000 2.325 675 I HA 0.235 4.337 4.170 -0.114 0.000 0.291 675 I C 0.003 175.976 176.117 -0.239 0.000 1.019 675 I CA -0.299 60.904 61.300 -0.162 0.000 1.302 675 I CB 0.967 38.865 38.000 -0.171 0.000 1.401 675 I HN 0.795 nan 8.210 nan 0.000 0.485 676 Y N 4.924 125.269 120.300 0.075 0.000 2.462 676 Y HA 0.543 5.024 4.550 -0.114 0.000 0.253 676 Y C 0.887 176.970 175.900 0.304 0.000 1.095 676 Y CA -0.117 58.090 58.100 0.178 0.000 1.283 676 Y CB 0.595 39.160 38.460 0.175 0.000 1.138 676 Y HN 0.615 nan 8.280 nan 0.000 0.522 677 A N -0.524 122.505 122.820 0.347 0.000 2.601 677 A HA 0.736 4.988 4.320 -0.114 0.000 0.291 677 A C -1.935 175.889 177.584 0.400 0.000 1.075 677 A CA -0.621 51.622 52.037 0.343 0.000 0.671 677 A CB 0.944 20.133 19.000 0.316 0.000 1.277 677 A HN -0.194 nan 8.150 nan 0.000 0.417 678 V N 1.589 121.772 119.914 0.448 0.000 2.588 678 V HA 0.694 4.745 4.120 -0.114 0.000 0.304 678 V C -0.287 175.963 176.094 0.260 0.000 1.042 678 V CA -0.506 62.025 62.300 0.386 0.000 0.877 678 V CB 1.715 33.801 31.823 0.437 0.000 0.996 678 V HN 1.128 nan 8.190 nan 0.000 0.425 679 K N 4.313 124.691 120.400 -0.037 0.000 2.482 679 K HA 0.826 5.077 4.320 -0.114 0.000 0.257 679 K C -1.770 174.640 176.600 -0.315 0.000 0.969 679 K CA -0.960 55.190 56.287 -0.228 0.000 0.842 679 K CB 2.529 34.658 32.500 -0.618 0.000 1.359 679 K HN 0.464 nan 8.250 nan 0.000 0.441 680 L N 1.647 122.712 121.223 -0.264 0.000 2.343 680 L HA 0.568 4.839 4.340 -0.114 0.000 0.275 680 L C -0.942 175.736 176.870 -0.321 0.000 1.056 680 L CA -0.998 53.608 54.840 -0.389 0.000 0.804 680 L CB 0.979 42.723 42.059 -0.524 0.000 1.203 680 L HN 0.615 nan 8.230 nan 0.000 0.440 681 F N 2.214 121.839 119.950 -0.542 0.000 2.547 681 F HA 0.583 5.042 4.527 -0.114 0.000 0.316 681 F C -1.285 174.302 175.800 -0.354 0.000 1.121 681 F CA -0.715 57.122 58.000 -0.272 0.000 0.911 681 F CB 1.346 40.340 39.000 -0.010 0.000 1.179 681 F HN 0.088 nan 8.300 nan 0.000 0.443 682 F N 3.519 123.066 119.950 -0.671 0.000 2.507 682 F HA 0.500 4.959 4.527 -0.114 0.000 0.325 682 F C -0.454 174.934 175.800 -0.688 0.000 1.116 682 F CA -0.677 56.984 58.000 -0.564 0.000 0.930 682 F CB 1.954 40.691 39.000 -0.439 0.000 1.146 682 F HN 0.351 nan 8.300 nan 0.000 0.447 683 E N 1.838 121.844 120.200 -0.322 0.000 2.176 683 E HA 0.385 4.667 4.350 -0.114 0.000 0.267 683 E C -1.506 174.859 176.600 -0.392 0.000 0.893 683 E CA -0.894 55.357 56.400 -0.250 0.000 0.761 683 E CB 1.544 31.231 29.700 -0.022 0.000 1.133 683 E HN 0.563 nan 8.360 nan 0.000 0.409 684 H N 1.351 120.329 119.070 -0.153 0.000 2.505 684 H HA 0.178 4.666 4.556 -0.114 0.000 0.338 684 H C 0.189 175.461 175.328 -0.093 0.000 1.057 684 H CA -0.589 55.370 56.048 -0.147 0.000 1.202 684 H CB 1.462 31.089 29.762 -0.225 0.000 1.466 684 H HN 0.429 nan 8.280 nan 0.000 0.499 685 E N 1.851 122.074 120.200 0.038 0.000 2.442 685 E HA 0.163 4.445 4.350 -0.114 0.000 0.195 685 E C 0.892 177.502 176.600 0.017 0.000 1.030 685 E CA 0.368 56.779 56.400 0.018 0.000 0.869 685 E CB 0.740 30.445 29.700 0.009 0.000 0.857 685 E HN 0.837 nan 8.360 nan 0.000 0.505 686 G N -0.195 108.620 108.800 0.025 0.000 2.634 686 G HA2 0.526 4.417 3.960 -0.114 0.000 0.309 686 G HA3 0.526 4.417 3.960 -0.114 0.000 0.309 686 G C -1.281 173.612 174.900 -0.012 0.000 1.299 686 G CA -0.256 44.846 45.100 0.003 0.000 0.798 686 G HN 0.112 nan 8.290 nan 0.000 0.490 687 A N -1.051 121.755 122.820 -0.024 0.000 2.462 687 A HA 0.579 4.831 4.320 -0.114 0.000 0.243 687 A C -0.293 177.278 177.584 -0.021 0.000 1.076 687 A CA 0.028 52.039 52.037 -0.044 0.000 0.773 687 A CB 0.505 19.484 19.000 -0.034 0.000 1.010 687 A HN 1.438 nan 8.150 nan 0.000 0.493 688 V N 3.170 123.059 119.914 -0.041 0.000 2.532 688 V HA 0.235 4.287 4.120 -0.114 0.000 0.294 688 V C -0.190 175.914 176.094 0.017 0.000 1.036 688 V CA -0.875 61.439 62.300 0.023 0.000 0.876 688 V CB 1.483 33.367 31.823 0.101 0.000 1.012 688 V HN 0.977 nan 8.190 nan 0.000 0.432 689 K N 3.404 123.819 120.400 0.025 0.000 2.368 689 K HA 0.215 4.467 4.320 -0.114 0.000 0.282 689 K C 0.429 177.055 176.600 0.042 0.000 1.035 689 K CA 0.537 56.835 56.287 0.019 0.000 0.973 689 K CB 0.068 32.575 32.500 0.013 0.000 0.957 689 K HN 0.706 nan 8.250 nan 0.000 0.474 690 D N 2.753 123.173 120.400 0.033 0.000 2.697 690 D HA -0.302 4.270 4.640 -0.114 0.000 0.235 690 D C -0.773 175.564 176.300 0.061 0.000 1.167 690 D CA 0.677 54.696 54.000 0.032 0.000 0.656 690 D CB -1.063 39.742 40.800 0.008 0.000 1.025 690 D HN 0.526 nan 8.370 nan 0.000 0.419 691 Y N 0.929 121.215 120.300 -0.023 0.000 2.597 691 Y HA 0.171 4.652 4.550 -0.114 0.000 0.336 691 Y C 0.500 176.419 175.900 0.031 0.000 1.216 691 Y CA 0.523 58.635 58.100 0.019 0.000 1.463 691 Y CB 0.653 39.117 38.460 0.006 0.000 1.303 691 Y HN 0.216 nan 8.280 nan 0.000 0.576 692 Q N 6.021 125.389 119.800 -0.720 0.000 2.320 692 Q HA 0.391 4.663 4.340 -0.114 0.000 0.272 692 Q C -2.386 173.315 176.000 -0.498 0.000 1.023 692 Q CA -0.800 54.713 55.803 -0.483 0.000 0.855 692 Q CB 1.697 30.297 28.738 -0.230 0.000 1.367 692 Q HN 0.705 nan 8.270 nan 0.000 0.406 693 F N 3.083 122.853 119.950 -0.300 0.000 2.569 693 F HA 0.584 5.043 4.527 -0.114 0.000 0.312 693 F C -1.461 174.409 175.800 0.116 0.000 1.109 693 F CA -0.464 57.515 58.000 -0.036 0.000 0.919 693 F CB 1.797 40.967 39.000 0.284 0.000 1.211 693 F HN 0.527 nan 8.300 nan 0.000 0.446 694 N N 5.169 123.403 118.700 -0.777 0.000 2.284 694 N HA 0.471 5.143 4.740 -0.114 0.000 0.300 694 N C -2.016 173.114 175.510 -0.633 0.000 1.047 694 N CA -0.693 52.056 53.050 -0.503 0.000 0.821 694 N CB 2.684 40.931 38.487 -0.400 0.000 1.337 694 N HN 0.533 nan 8.380 nan 0.000 0.482 695 L N 1.442 122.634 121.223 -0.051 0.000 2.287 695 L HA 0.544 4.816 4.340 -0.114 0.000 0.287 695 L C 0.853 177.966 176.870 0.405 0.000 1.022 695 L CA 0.133 55.112 54.840 0.232 0.000 0.814 695 L CB 1.283 43.592 42.059 0.416 0.000 1.217 695 L HN 0.742 nan 8.230 nan 0.000 0.420 696 G N 3.468 112.604 108.800 0.559 0.000 2.748 696 G HA2 0.154 4.045 3.960 -0.114 0.000 0.204 696 G HA3 0.154 4.045 3.960 -0.114 0.000 0.204 696 G C 0.061 175.143 174.900 0.304 0.000 1.095 696 G CA 0.095 45.432 45.100 0.395 0.000 0.775 696 G HN 0.538 nan 8.290 nan 0.000 0.531 697 Q N -0.584 119.362 119.800 0.243 0.000 2.386 697 Q HA 0.562 4.834 4.340 -0.114 0.000 0.274 697 Q C -2.481 173.564 176.000 0.076 0.000 1.011 697 Q CA -0.792 55.012 55.803 0.002 0.000 0.867 697 Q CB 2.414 31.136 28.738 -0.027 0.000 1.409 697 Q HN 0.120 nan 8.270 nan 0.000 0.395 698 L N 1.989 123.175 121.223 -0.062 0.000 2.439 698 L HA 0.738 5.010 4.340 -0.114 0.000 0.270 698 L C -1.779 175.033 176.870 -0.096 0.000 0.972 698 L CA 0.301 55.166 54.840 0.043 0.000 0.836 698 L CB 2.443 44.604 42.059 0.169 0.000 1.255 698 L HN 0.630 nan 8.230 nan 0.000 0.404 699 T N 6.271 120.820 114.554 -0.008 0.000 2.921 699 T HA 0.641 4.922 4.350 -0.114 0.000 0.297 699 T C -0.622 174.097 174.700 0.033 0.000 1.013 699 T CA -0.150 61.917 62.100 -0.055 0.000 0.990 699 T CB 1.282 70.116 68.868 -0.056 0.000 1.023 699 T HN 0.456 nan 8.240 nan 0.000 0.447 700 I N 2.577 123.166 120.570 0.032 0.000 2.410 700 I HA 0.656 4.758 4.170 -0.114 0.000 0.286 700 I C -0.123 175.993 176.117 -0.003 0.000 1.009 700 I CA -0.360 60.942 61.300 0.004 0.000 1.111 700 I CB 1.628 39.605 38.000 -0.038 0.000 1.262 700 I HN 0.560 nan 8.210 nan 0.000 0.443 701 S N 3.385 119.080 115.700 -0.009 0.000 2.537 701 S HA 0.250 4.651 4.470 -0.114 0.000 0.271 701 S C -0.564 174.036 174.600 0.000 0.000 1.148 701 S CA -0.723 57.471 58.200 -0.009 0.000 0.868 701 S CB 1.343 64.535 63.200 -0.013 0.000 1.115 701 S HN 0.726 nan 8.310 nan 0.000 0.461 702 D N 1.794 122.189 120.400 -0.008 0.000 2.325 702 D HA 0.146 4.718 4.640 -0.114 0.000 0.225 702 D C 0.072 176.366 176.300 -0.010 0.000 1.096 702 D CA -0.002 53.999 54.000 0.001 0.000 0.844 702 D CB -0.286 40.508 40.800 -0.011 0.000 0.925 702 D HN 0.252 nan 8.370 nan 0.000 0.513 703 N N 0.602 119.287 118.700 -0.024 0.000 2.442 703 N HA 0.090 4.761 4.740 -0.114 0.000 0.274 703 N C -0.315 175.169 175.510 -0.042 0.000 1.002 703 N CA -0.553 52.450 53.050 -0.078 0.000 0.910 703 N CB 0.887 39.325 38.487 -0.081 0.000 1.244 703 N HN 0.209 nan 8.380 nan 0.000 0.492 704 H N 0.675 119.728 119.070 -0.028 0.000 2.652 704 H HA 0.359 4.847 4.556 -0.114 0.000 0.274 704 H C -0.361 174.946 175.328 -0.035 0.000 1.021 704 H CA -0.258 55.773 56.048 -0.028 0.000 1.187 704 H CB 0.090 29.839 29.762 -0.021 0.000 1.505 704 H HN 0.387 nan 8.280 nan 0.000 0.530 705 Q N 1.292 120.964 119.800 -0.213 0.000 2.299 705 Q HA 0.141 4.413 4.340 -0.114 0.000 0.246 705 Q C -0.328 175.628 176.000 -0.073 0.000 0.935 705 Q CA -0.480 55.237 55.803 -0.144 0.000 0.887 705 Q CB 1.422 30.042 28.738 -0.196 0.000 1.223 705 Q HN 0.520 nan 8.270 nan 0.000 0.439 706 E N 3.032 123.201 120.200 -0.052 0.000 2.414 706 E HA 0.047 4.328 4.350 -0.114 0.000 0.263 706 E C -2.103 174.448 176.600 -0.082 0.000 1.000 706 E CA -1.443 54.916 56.400 -0.068 0.000 0.914 706 E CB 0.072 29.733 29.700 -0.065 0.000 0.948 706 E HN 0.306 nan 8.360 nan 0.000 0.444 707 P HA -0.047 nan 4.420 nan 0.000 0.270 707 P C -0.446 176.807 177.300 -0.077 0.000 1.223 707 P CA -0.121 62.926 63.100 -0.089 0.000 0.785 707 P CB 0.533 32.165 31.700 -0.114 0.000 0.923 708 Q N 0.229 119.995 119.800 -0.056 0.000 2.392 708 Q HA 0.088 4.359 4.340 -0.114 0.000 0.262 708 Q C 0.515 176.482 176.000 -0.054 0.000 1.003 708 Q CA 0.405 56.180 55.803 -0.047 0.000 0.888 708 Q CB 0.391 29.113 28.738 -0.027 0.000 1.260 708 Q HN 0.403 nan 8.270 nan 0.000 0.435 709 S N 2.077 117.735 115.700 -0.069 0.000 2.572 709 S HA 0.184 4.585 4.470 -0.114 0.000 0.279 709 S C -2.151 172.404 174.600 -0.076 0.000 1.341 709 S CA -1.126 57.014 58.200 -0.100 0.000 1.043 709 S CB 0.294 63.425 63.200 -0.114 0.000 0.887 709 S HN 0.260 nan 8.310 nan 0.000 0.516 710 P HA 0.150 nan 4.420 nan 0.000 0.268 710 P C -0.495 176.770 177.300 -0.058 0.000 1.208 710 P CA -0.099 62.933 63.100 -0.113 0.000 0.777 710 P CB 0.418 31.852 31.700 -0.442 0.000 0.875 711 T N -3.044 111.533 114.554 0.038 0.000 2.910 711 T HA 0.471 4.752 4.350 -0.114 0.000 0.287 711 T C -0.231 174.552 174.700 0.138 0.000 1.050 711 T CA -0.791 61.349 62.100 0.067 0.000 1.011 711 T CB 0.503 69.400 68.868 0.048 0.000 1.195 711 T HN 0.228 nan 8.240 nan 0.000 0.540 712 S N 0.030 115.805 115.700 0.125 0.000 3.550 712 S HA -0.157 4.244 4.470 -0.114 0.000 0.372 712 S C -0.448 174.291 174.600 0.232 0.000 0.966 712 S CA 0.155 58.434 58.200 0.132 0.000 1.229 712 S CB -1.992 61.260 63.200 0.085 0.000 0.917 712 S HN 0.773 nan 8.310 nan 0.000 0.496 713 F N 2.750 122.739 119.950 0.065 0.000 2.404 713 F HA 0.656 5.115 4.527 -0.114 0.000 0.345 713 F C 0.420 176.258 175.800 0.063 0.000 1.110 713 F CA -0.365 57.693 58.000 0.096 0.000 1.130 713 F CB 1.194 40.213 39.000 0.031 0.000 1.129 713 F HN 0.319 nan 8.300 nan 0.000 0.500 714 S N 4.070 119.659 115.700 -0.186 0.000 2.588 714 S HA 0.645 5.047 4.470 -0.114 0.000 0.269 714 S C -1.716 172.721 174.600 -0.272 0.000 1.157 714 S CA -1.055 56.957 58.200 -0.314 0.000 0.824 714 S CB 1.141 64.266 63.200 -0.125 0.000 1.126 714 S HN 0.456 nan 8.310 nan 0.000 0.464 715 V N 3.147 122.922 119.914 -0.233 0.000 2.405 715 V HA 0.234 4.286 4.120 -0.114 0.000 0.264 715 V C 1.458 177.506 176.094 -0.076 0.000 1.048 715 V CA 0.145 62.379 62.300 -0.110 0.000 0.966 715 V CB 0.543 32.318 31.823 -0.079 0.000 1.015 715 V HN 1.019 nan 8.190 nan 0.000 0.477 716 V N 2.143 122.040 119.914 -0.027 0.000 3.174 716 V HA 0.340 4.392 4.120 -0.114 0.000 0.254 716 V C 0.619 176.706 176.094 -0.012 0.000 1.120 716 V CA 0.647 62.935 62.300 -0.021 0.000 1.114 716 V CB -0.558 31.262 31.823 -0.005 0.000 0.756 716 V HN 0.776 nan 8.190 nan 0.000 0.467 717 K N 1.099 121.505 120.400 0.010 0.000 2.532 717 K HA 0.683 4.935 4.320 -0.114 0.000 0.265 717 K C -1.414 175.210 176.600 0.040 0.000 0.948 717 K CA -0.593 55.705 56.287 0.018 0.000 0.842 717 K CB 2.306 34.833 32.500 0.046 0.000 1.392 717 K HN 0.532 nan 8.250 nan 0.000 0.436 718 Q N -0.366 119.449 119.800 0.025 0.000 2.435 718 Q HA 0.577 4.848 4.340 -0.114 0.000 0.282 718 Q C -1.606 174.425 176.000 0.052 0.000 1.020 718 Q CA -0.955 54.887 55.803 0.065 0.000 0.820 718 Q CB 2.320 31.072 28.738 0.023 0.000 1.436 718 Q HN 0.385 nan 8.270 nan 0.000 0.395 719 S N 1.909 117.661 115.700 0.086 0.000 2.737 719 S HA 0.411 4.813 4.470 -0.114 0.000 0.269 719 S C -1.369 173.291 174.600 0.100 0.000 1.150 719 S CA -0.498 57.749 58.200 0.079 0.000 1.077 719 S CB 0.637 63.888 63.200 0.085 0.000 1.075 719 S HN 0.520 nan 8.310 nan 0.000 0.476 720 L N 4.691 125.980 121.223 0.111 0.000 2.416 720 L HA 0.448 4.719 4.340 -0.114 0.000 0.272 720 L C 1.489 178.448 176.870 0.148 0.000 1.161 720 L CA 0.523 55.465 54.840 0.170 0.000 0.845 720 L CB 0.681 42.868 42.059 0.214 0.000 1.119 720 L HN 0.720 nan 8.230 nan 0.000 0.464 721 K N 1.729 122.229 120.400 0.167 0.000 2.128 721 K HA 0.039 4.290 4.320 -0.114 0.000 0.202 721 K C 0.078 176.756 176.600 0.130 0.000 1.050 721 K CA 0.950 57.315 56.287 0.130 0.000 0.966 721 K CB 0.337 32.909 32.500 0.119 0.000 0.759 721 K HN 0.936 nan 8.250 nan 0.000 0.454 722 N N -3.156 115.649 118.700 0.175 0.000 3.378 722 N HA 0.153 4.825 4.740 -0.114 0.000 0.294 722 N C -0.297 175.325 175.510 0.188 0.000 1.544 722 N CA -0.186 52.946 53.050 0.137 0.000 0.872 722 N CB 0.422 38.954 38.487 0.074 0.000 1.670 722 N HN -0.133 nan 8.380 nan 0.000 0.551 723 A N -1.248 121.612 122.820 0.068 0.000 2.209 723 A HA -0.014 4.237 4.320 -0.114 0.000 0.212 723 A C 1.086 178.416 177.584 -0.423 0.000 1.158 723 A CA 1.033 53.044 52.037 -0.043 0.000 0.742 723 A CB -0.650 18.300 19.000 -0.085 0.000 0.790 723 A HN 0.594 nan 8.150 nan 0.000 0.472 724 Q N -0.860 118.784 119.800 -0.261 0.000 2.189 724 Q HA 0.172 4.443 4.340 -0.114 0.000 0.223 724 Q C -0.846 175.121 176.000 -0.054 0.000 0.828 724 Q CA 0.124 55.710 55.803 -0.360 0.000 0.967 724 Q CB 0.882 29.510 28.738 -0.184 0.000 1.139 724 Q HN 0.675 nan 8.270 nan 0.000 0.497 725 E N 0.167 120.516 120.200 0.249 0.000 2.291 725 E HA 0.684 4.965 4.350 -0.114 0.000 0.276 725 E C -1.571 175.253 176.600 0.373 0.000 0.896 725 E CA -0.565 56.022 56.400 0.312 0.000 0.774 725 E CB 2.284 32.073 29.700 0.149 0.000 1.227 725 E HN 0.113 nan 8.360 nan 0.000 0.413 726 A N 2.744 125.678 122.820 0.190 0.000 2.572 726 A HA 0.557 4.809 4.320 -0.114 0.000 0.295 726 A C -1.052 176.501 177.584 -0.052 0.000 1.072 726 A CA -0.775 51.282 52.037 0.034 0.000 0.691 726 A CB 1.416 20.310 19.000 -0.177 0.000 1.291 726 A HN 0.565 nan 8.150 nan 0.000 0.404 727 E N -0.125 120.080 120.200 0.008 0.000 2.283 727 E HA 0.656 4.937 4.350 -0.114 0.000 0.271 727 E C -0.113 176.496 176.600 0.015 0.000 1.031 727 E CA -0.329 56.069 56.400 -0.004 0.000 0.868 727 E CB 1.879 31.671 29.700 0.152 0.000 1.094 727 E HN 0.963 nan 8.360 nan 0.000 0.401 728 A N 1.363 124.173 122.820 -0.017 0.000 2.594 728 A HA 0.624 4.875 4.320 -0.114 0.000 0.291 728 A C -1.459 176.192 177.584 0.111 0.000 1.105 728 A CA -0.625 51.453 52.037 0.069 0.000 0.694 728 A CB 1.604 20.633 19.000 0.048 0.000 1.291 728 A HN 0.312 nan 8.150 nan 0.000 0.410 729 V N 1.177 121.171 119.914 0.134 0.000 2.531 729 V HA 0.642 4.693 4.120 -0.114 0.000 0.301 729 V C -0.105 176.051 176.094 0.103 0.000 1.034 729 V CA -0.460 61.927 62.300 0.146 0.000 0.865 729 V CB 1.414 33.327 31.823 0.149 0.000 0.995 729 V HN 1.307 nan 8.190 nan 0.000 0.424 730 V N 2.632 122.627 119.914 0.135 0.000 2.881 730 V HA 0.859 4.910 4.120 -0.114 0.000 0.316 730 V C -0.734 175.474 176.094 0.190 0.000 1.070 730 V CA -0.536 61.872 62.300 0.179 0.000 0.976 730 V CB 1.800 33.822 31.823 0.331 0.000 1.038 730 V HN 0.945 nan 8.190 nan 0.000 0.446 731 Q N 1.604 121.531 119.800 0.212 0.000 2.416 731 Q HA 0.797 5.068 4.340 -0.114 0.000 0.281 731 Q C -1.737 174.401 176.000 0.231 0.000 1.067 731 Q CA -0.658 55.163 55.803 0.030 0.000 0.809 731 Q CB 2.769 31.486 28.738 -0.034 0.000 1.418 731 Q HN 0.947 nan 8.270 nan 0.000 0.411 732 F N -1.134 118.843 119.950 0.045 0.000 2.779 732 F HA 0.653 5.112 4.527 -0.114 0.000 0.316 732 F C -1.551 174.204 175.800 -0.076 0.000 1.164 732 F CA -1.299 56.711 58.000 0.016 0.000 0.924 732 F CB 0.939 39.909 39.000 -0.051 0.000 1.348 732 F HN 0.102 nan 8.300 nan 0.000 0.467 733 K N 1.176 121.660 120.400 0.141 0.000 2.185 733 K HA 0.671 4.923 4.320 -0.114 0.000 0.269 733 K C 0.003 176.690 176.600 0.145 0.000 0.987 733 K CA -0.204 56.118 56.287 0.058 0.000 0.865 733 K CB 1.677 34.207 32.500 0.050 0.000 1.090 733 K HN 0.990 nan 8.250 nan 0.000 0.450 734 G N 1.551 110.418 108.800 0.112 0.000 3.039 734 G HA2 0.457 4.349 3.960 -0.114 0.000 0.159 734 G HA3 0.457 4.349 3.960 -0.114 0.000 0.159 734 G C -0.574 174.430 174.900 0.174 0.000 1.284 734 G CA -0.475 44.760 45.100 0.225 0.000 0.996 734 G HN 0.690 nan 8.290 nan 0.000 0.592 735 N N -2.727 116.096 118.700 0.205 0.000 2.927 735 N HA 0.204 4.876 4.740 -0.114 0.000 0.248 735 N C 0.354 175.913 175.510 0.083 0.000 1.443 735 N CA -0.463 52.650 53.050 0.104 0.000 0.870 735 N CB 1.521 40.044 38.487 0.061 0.000 1.444 735 N HN 0.563 nan 8.380 nan 0.000 0.519 736 K N -1.215 119.210 120.400 0.041 0.000 2.362 736 K HA -0.022 4.229 4.320 -0.114 0.000 0.200 736 K C -0.341 176.256 176.600 -0.005 0.000 1.046 736 K CA 1.111 57.412 56.287 0.023 0.000 0.952 736 K CB -0.110 32.398 32.500 0.012 0.000 0.753 736 K HN 0.440 nan 8.250 nan 0.000 0.466 737 D N 1.383 121.770 120.400 -0.021 0.000 2.348 737 D HA 0.069 4.640 4.640 -0.114 0.000 0.211 737 D C 0.187 176.428 176.300 -0.099 0.000 0.998 737 D CA 0.366 54.333 54.000 -0.055 0.000 0.873 737 D CB 0.333 41.096 40.800 -0.062 0.000 0.925 737 D HN 0.378 nan 8.370 nan 0.000 0.524 738 A N 1.005 123.759 122.820 -0.111 0.000 2.409 738 A HA 0.098 4.350 4.320 -0.114 0.000 0.262 738 A C 0.991 178.429 177.584 -0.244 0.000 1.113 738 A CA -0.281 51.595 52.037 -0.269 0.000 0.790 738 A CB 0.871 19.615 19.000 -0.426 0.000 1.046 738 A HN -0.164 nan 8.150 nan 0.000 0.496 739 D N 1.239 121.472 120.400 -0.279 0.000 2.149 739 D HA 0.139 4.711 4.640 -0.114 0.000 0.206 739 D C 0.224 176.518 176.300 -0.011 0.000 0.967 739 D CA 1.753 55.700 54.000 -0.089 0.000 0.848 739 D CB 0.069 40.869 40.800 0.000 0.000 0.998 739 D HN 0.571 nan 8.370 nan 0.000 0.474 740 F N -2.548 117.194 119.950 -0.348 0.000 2.877 740 F HA 0.558 5.017 4.527 -0.114 0.000 0.319 740 F C -1.852 173.602 175.800 -0.577 0.000 1.174 740 F CA -1.454 56.345 58.000 -0.335 0.000 0.903 740 F CB 0.691 39.665 39.000 -0.042 0.000 1.357 740 F HN -0.325 nan 8.300 nan 0.000 0.472 741 Y N 0.043 120.443 120.300 0.166 0.000 2.499 741 Y HA 0.616 5.097 4.550 -0.114 0.000 0.347 741 Y C -0.792 175.124 175.900 0.027 0.000 0.987 741 Y CA -1.025 57.060 58.100 -0.025 0.000 1.044 741 Y CB 2.219 40.708 38.460 0.049 0.000 1.245 741 Y HN 0.529 nan 8.280 nan 0.000 0.461 742 E N 1.453 121.644 120.200 -0.014 0.000 2.199 742 E HA 0.652 4.934 4.350 -0.114 0.000 0.269 742 E C -1.461 174.996 176.600 -0.239 0.000 0.899 742 E CA -0.930 55.335 56.400 -0.224 0.000 0.772 742 E CB 2.613 32.120 29.700 -0.322 0.000 1.155 742 E HN 0.272 nan 8.360 nan 0.000 0.408 743 V N 3.444 123.150 119.914 -0.347 0.000 2.495 743 V HA 0.425 4.477 4.120 -0.114 0.000 0.298 743 V C -1.028 174.908 176.094 -0.264 0.000 1.031 743 V CA -0.699 61.494 62.300 -0.178 0.000 0.871 743 V CB 0.622 32.397 31.823 -0.080 0.000 0.988 743 V HN 0.605 nan 8.190 nan 0.000 0.432 744 Y N 1.924 122.155 120.300 -0.116 0.000 2.570 744 Y HA 0.635 5.117 4.550 -0.114 0.000 0.345 744 Y C 0.271 176.287 175.900 0.192 0.000 1.014 744 Y CA -1.079 57.019 58.100 -0.003 0.000 1.063 744 Y CB 2.016 40.489 38.460 0.021 0.000 1.272 744 Y HN 0.736 nan 8.280 nan 0.000 0.477 745 E N 0.482 120.899 120.200 0.362 0.000 2.263 745 E HA 0.521 4.803 4.350 -0.114 0.000 0.264 745 E C -1.556 175.138 176.600 0.157 0.000 0.923 745 E CA -1.462 55.104 56.400 0.278 0.000 0.802 745 E CB 2.125 31.872 29.700 0.079 0.000 1.228 745 E HN 0.295 nan 8.360 nan 0.000 0.417 746 K N 1.522 121.767 120.400 -0.259 0.000 2.267 746 K HA 0.162 4.414 4.320 -0.114 0.000 0.282 746 K C -1.407 175.006 176.600 -0.312 0.000 1.078 746 K CA -0.352 55.503 56.287 -0.719 0.000 0.903 746 K CB 0.869 32.705 32.500 -1.107 0.000 1.111 746 K HN 0.514 nan 8.250 nan 0.000 0.475 747 D N 4.310 124.570 120.400 -0.234 0.000 2.460 747 D HA 0.395 4.966 4.640 -0.114 0.000 0.232 747 D C 0.700 176.911 176.300 -0.148 0.000 1.079 747 D CA 0.665 54.583 54.000 -0.135 0.000 0.864 747 D CB 0.518 41.273 40.800 -0.075 0.000 1.048 747 D HN 0.691 nan 8.370 nan 0.000 0.523 748 G N 5.053 113.766 108.800 -0.146 0.000 2.596 748 G HA2 -0.370 3.522 3.960 -0.114 0.000 0.304 748 G HA3 -0.370 3.522 3.960 -0.114 0.000 0.304 748 G C 0.675 175.474 174.900 -0.168 0.000 1.189 748 G CA 0.715 45.736 45.100 -0.131 0.000 0.986 748 G HN 0.621 nan 8.290 nan 0.000 0.548 749 D N 0.479 120.799 120.400 -0.133 0.000 2.328 749 D HA 0.425 4.997 4.640 -0.114 0.000 0.221 749 D C 0.826 177.035 176.300 -0.150 0.000 1.072 749 D CA 0.884 54.804 54.000 -0.132 0.000 0.850 749 D CB 0.326 41.082 40.800 -0.074 0.000 0.922 749 D HN 0.478 nan 8.370 nan 0.000 0.516 750 S N -0.349 115.245 115.700 -0.178 0.000 2.538 750 S HA 0.406 4.807 4.470 -0.114 0.000 0.288 750 S C -1.064 173.438 174.600 -0.163 0.000 1.108 750 S CA -0.955 57.178 58.200 -0.111 0.000 0.971 750 S CB 0.852 64.033 63.200 -0.031 0.000 1.041 750 S HN 0.186 nan 8.310 nan 0.000 0.483 751 W N 2.561 123.848 121.300 -0.021 0.000 2.266 751 W HA 0.427 5.018 4.660 -0.114 0.000 0.317 751 W C 0.476 177.032 176.519 0.061 0.000 1.310 751 W CA -0.355 56.989 57.345 -0.002 0.000 1.207 751 W CB 0.522 29.922 29.460 -0.100 0.000 1.199 751 W HN 0.300 nan 8.180 nan 0.000 0.544 752 K N 4.007 124.618 120.400 0.352 0.000 2.426 752 K HA 0.352 4.604 4.320 -0.114 0.000 0.254 752 K C -0.904 175.756 176.600 0.101 0.000 0.936 752 K CA -1.171 55.224 56.287 0.180 0.000 0.801 752 K CB 2.164 34.701 32.500 0.060 0.000 1.139 752 K HN 0.406 nan 8.250 nan 0.000 0.424 753 L N 4.545 125.665 121.223 -0.172 0.000 2.453 753 L HA 0.052 4.323 4.340 -0.114 0.000 0.272 753 L C 0.378 176.958 176.870 -0.483 0.000 1.182 753 L CA 0.163 54.566 54.840 -0.728 0.000 0.858 753 L CB 0.390 41.751 42.059 -1.164 0.000 1.120 753 L HN 0.750 nan 8.230 nan 0.000 0.474 754 L N 3.286 124.219 121.223 -0.484 0.000 2.262 754 L HA 0.255 4.527 4.340 -0.114 0.000 0.197 754 L C 0.916 177.536 176.870 -0.418 0.000 1.073 754 L CA 0.518 55.160 54.840 -0.329 0.000 0.800 754 L CB 0.136 42.056 42.059 -0.232 0.000 0.987 754 L HN 0.737 nan 8.230 nan 0.000 0.470 755 T N -1.824 112.378 114.554 -0.586 0.000 2.711 755 T HA 0.627 4.908 4.350 -0.114 0.000 0.302 755 T C -1.489 172.803 174.700 -0.680 0.000 1.373 755 T CA -0.091 61.608 62.100 -0.668 0.000 1.000 755 T CB 1.927 70.339 68.868 -0.760 0.000 1.483 755 T HN 0.210 nan 8.240 nan 0.000 0.499 756 G N 0.342 108.881 108.800 -0.434 0.000 2.660 756 G HA2 0.672 4.563 3.960 -0.114 0.000 0.294 756 G HA3 0.672 4.563 3.960 -0.114 0.000 0.294 756 G C -1.389 173.583 174.900 0.119 0.000 1.369 756 G CA -0.314 44.739 45.100 -0.078 0.000 0.912 756 G HN 0.824 nan 8.290 nan 0.000 0.479 757 S N -0.932 114.929 115.700 0.268 0.000 2.547 757 S HA 0.509 4.911 4.470 -0.114 0.000 0.270 757 S C 0.812 175.652 174.600 0.400 0.000 1.150 757 S CA -0.141 58.228 58.200 0.281 0.000 0.850 757 S CB 1.545 64.879 63.200 0.224 0.000 1.118 757 S HN 0.564 nan 8.310 nan 0.000 0.461 758 S N 1.373 117.261 115.700 0.314 0.000 2.515 758 S HA 0.093 4.494 4.470 -0.114 0.000 0.231 758 S C 0.908 175.732 174.600 0.374 0.000 0.987 758 S CA 0.387 58.783 58.200 0.327 0.000 0.936 758 S CB -0.034 63.291 63.200 0.208 0.000 0.766 758 S HN 0.615 nan 8.310 nan 0.000 0.528 759 S N 1.317 117.194 115.700 0.295 0.000 2.652 759 S HA 0.246 4.647 4.470 -0.114 0.000 0.270 759 S C 1.339 175.953 174.600 0.023 0.000 1.243 759 S CA -0.271 58.024 58.200 0.159 0.000 0.999 759 S CB 0.984 64.231 63.200 0.079 0.000 0.973 759 S HN 0.434 nan 8.310 nan 0.000 0.544 760 T N -0.206 114.176 114.554 -0.287 0.000 3.107 760 T HA 0.226 4.508 4.350 -0.114 0.000 0.249 760 T C 0.249 174.388 174.700 -0.934 0.000 1.096 760 T CA -0.092 61.393 62.100 -1.025 0.000 1.012 760 T CB -0.276 68.090 68.868 -0.837 0.000 0.977 760 T HN 0.438 nan 8.240 nan 0.000 0.527 761 T N 2.468 116.801 114.554 -0.368 0.000 2.809 761 T HA 0.677 4.958 4.350 -0.114 0.000 0.284 761 T C -0.674 174.020 174.700 -0.011 0.000 0.992 761 T CA -0.564 61.434 62.100 -0.169 0.000 0.957 761 T CB 1.294 70.115 68.868 -0.077 0.000 0.942 761 T HN 0.268 nan 8.240 nan 0.000 0.439 762 I N 3.033 123.648 120.570 0.076 0.000 2.499 762 I HA 0.330 4.432 4.170 -0.114 0.000 0.288 762 I C -1.159 175.057 176.117 0.164 0.000 1.048 762 I CA -1.211 60.169 61.300 0.133 0.000 1.062 762 I CB 2.006 40.104 38.000 0.164 0.000 1.238 762 I HN 0.578 nan 8.210 nan 0.000 0.426 763 Y N 7.201 127.520 120.300 0.031 0.000 2.316 763 Y HA 0.514 4.996 4.550 -0.114 0.000 0.331 763 Y C -0.971 174.927 175.900 -0.004 0.000 1.083 763 Y CA -0.562 57.556 58.100 0.029 0.000 1.206 763 Y CB 0.811 39.302 38.460 0.053 0.000 1.195 763 Y HN 0.357 nan 8.280 nan 0.000 0.497 764 L N 9.847 130.759 121.223 -0.519 0.000 2.301 764 L HA 0.329 4.601 4.340 -0.114 0.000 0.278 764 L C -1.690 174.696 176.870 -0.807 0.000 1.022 764 L CA -1.783 52.737 54.840 -0.533 0.000 0.854 764 L CB 1.683 43.577 42.059 -0.275 0.000 1.226 764 L HN 0.561 nan 8.230 nan 0.000 0.429 765 P HA -0.117 nan 4.420 nan 0.000 0.221 765 P C 0.195 177.381 177.300 -0.190 0.000 1.150 765 P CA 0.970 63.753 63.100 -0.529 0.000 0.800 765 P CB 0.506 32.125 31.700 -0.136 0.000 0.787 766 K N 0.256 120.556 120.400 -0.168 0.000 2.716 766 K HA 0.337 4.588 4.320 -0.114 0.000 0.249 766 K C -1.520 175.015 176.600 -0.108 0.000 1.004 766 K CA -0.457 55.782 56.287 -0.080 0.000 0.968 766 K CB 1.750 34.244 32.500 -0.010 0.000 1.214 766 K HN -0.321 nan 8.250 nan 0.000 0.476 767 V N 3.172 122.989 119.914 -0.161 0.000 2.465 767 V HA 0.453 4.505 4.120 -0.114 0.000 0.279 767 V C -0.096 176.032 176.094 0.057 0.000 1.045 767 V CA -0.381 61.806 62.300 -0.189 0.000 0.938 767 V CB 1.163 32.622 31.823 -0.608 0.000 0.986 767 V HN 0.862 nan 8.190 nan 0.000 0.467 768 S N 5.398 121.168 115.700 0.116 0.000 2.564 768 S HA 0.819 5.221 4.470 -0.114 0.000 0.274 768 S C -0.941 173.697 174.600 0.063 0.000 1.124 768 S CA -1.151 57.131 58.200 0.137 0.000 0.869 768 S CB 2.501 65.730 63.200 0.048 0.000 1.105 768 S HN 0.638 nan 8.310 nan 0.000 0.472 769 R N 0.672 121.118 120.500 -0.090 0.000 2.795 769 R HA 0.676 4.948 4.340 -0.114 0.000 0.275 769 R C -0.231 175.969 176.300 -0.166 0.000 0.981 769 R CA -0.702 55.290 56.100 -0.180 0.000 0.917 769 R CB 2.294 32.327 30.300 -0.445 0.000 1.202 769 R HN 0.940 nan 8.270 nan 0.000 0.469 770 S N 0.455 116.076 115.700 -0.132 0.000 2.655 770 S HA 0.274 4.676 4.470 -0.114 0.000 0.265 770 S C 1.200 175.727 174.600 -0.121 0.000 1.240 770 S CA -0.102 58.035 58.200 -0.104 0.000 0.986 770 S CB 1.498 64.651 63.200 -0.078 0.000 0.985 770 S HN 0.723 nan 8.310 nan 0.000 0.562 771 A N 0.981 123.746 122.820 -0.091 0.000 2.019 771 A HA 0.015 4.267 4.320 -0.114 0.000 0.219 771 A C 2.163 179.696 177.584 -0.085 0.000 1.164 771 A CA 1.592 53.577 52.037 -0.087 0.000 0.644 771 A CB -1.246 17.717 19.000 -0.061 0.000 0.805 771 A HN 1.333 nan 8.150 nan 0.000 0.449 772 S N -0.828 114.825 115.700 -0.079 0.000 2.577 772 S HA 0.573 4.974 4.470 -0.114 0.000 0.219 772 S C 0.782 175.333 174.600 -0.082 0.000 0.962 772 S CA 0.210 58.368 58.200 -0.070 0.000 0.921 772 S CB -0.526 62.641 63.200 -0.056 0.000 0.789 772 S HN 0.797 nan 8.310 nan 0.000 0.497 773 A N 1.999 124.754 122.820 -0.109 0.000 2.498 773 A HA 0.363 4.614 4.320 -0.114 0.000 0.239 773 A C 0.413 177.934 177.584 -0.105 0.000 1.068 773 A CA -0.098 51.867 52.037 -0.119 0.000 0.766 773 A CB 0.180 19.077 19.000 -0.173 0.000 1.003 773 A HN 0.524 nan 8.150 nan 0.000 0.497 774 Q N 0.572 120.322 119.800 -0.082 0.000 2.235 774 Q HA 0.537 4.809 4.340 -0.114 0.000 0.256 774 Q C 0.576 176.547 176.000 -0.048 0.000 0.951 774 Q CA 0.569 56.336 55.803 -0.060 0.000 0.890 774 Q CB 1.740 30.451 28.738 -0.046 0.000 1.279 774 Q HN 1.708 nan 8.270 nan 0.000 0.444 775 G N 0.728 109.507 108.800 -0.034 0.000 2.725 775 G HA2 -0.287 3.605 3.960 -0.114 0.000 0.220 775 G HA3 -0.287 3.605 3.960 -0.114 0.000 0.220 775 G C 0.301 175.205 174.900 0.007 0.000 1.357 775 G CA 0.015 45.112 45.100 -0.006 0.000 0.866 775 G HN 0.699 nan 8.290 nan 0.000 0.548 776 T N -3.085 111.503 114.554 0.056 0.000 3.044 776 T HA 0.557 4.838 4.350 -0.114 0.000 0.260 776 T C 0.925 175.771 174.700 0.243 0.000 1.019 776 T CA 1.506 63.675 62.100 0.115 0.000 0.921 776 T CB 0.086 69.006 68.868 0.085 0.000 1.053 776 T HN 2.077 nan 8.240 nan 0.000 0.533 777 T N -1.162 113.527 114.554 0.225 0.000 2.901 777 T HA 0.686 4.968 4.350 -0.114 0.000 0.293 777 T C -1.468 173.414 174.700 0.303 0.000 1.084 777 T CA -0.796 61.474 62.100 0.284 0.000 1.008 777 T CB 2.706 71.653 68.868 0.131 0.000 1.170 777 T HN 0.269 nan 8.240 nan 0.000 0.509 778 Q N 0.198 120.197 119.800 0.331 0.000 2.284 778 Q HA 0.369 4.641 4.340 -0.114 0.000 0.269 778 Q C -1.380 174.731 176.000 0.186 0.000 1.026 778 Q CA -0.530 55.430 55.803 0.261 0.000 0.831 778 Q CB 2.497 31.504 28.738 0.448 0.000 1.322 778 Q HN 0.849 nan 8.270 nan 0.000 0.419 779 E N 3.359 123.618 120.200 0.098 0.000 2.354 779 E HA 0.392 4.674 4.350 -0.114 0.000 0.269 779 E C -1.052 175.702 176.600 0.258 0.000 1.036 779 E CA -0.178 56.318 56.400 0.160 0.000 0.876 779 E CB 0.756 30.541 29.700 0.141 0.000 1.009 779 E HN 0.502 nan 8.360 nan 0.000 0.416 780 L N 3.513 124.950 121.223 0.356 0.000 2.341 780 L HA 0.574 4.845 4.340 -0.114 0.000 0.267 780 L C -0.485 176.694 176.870 0.515 0.000 1.009 780 L CA -0.931 54.175 54.840 0.444 0.000 0.819 780 L CB 1.844 44.071 42.059 0.279 0.000 1.323 780 L HN 0.544 nan 8.230 nan 0.000 0.425 781 K N 0.469 121.081 120.400 0.352 0.000 2.508 781 K HA 0.792 5.044 4.320 -0.114 0.000 0.260 781 K C -1.885 174.597 176.600 -0.196 0.000 0.949 781 K CA -0.811 55.476 56.287 -0.000 0.000 0.834 781 K CB 2.869 35.021 32.500 -0.580 0.000 1.365 781 K HN 0.311 nan 8.250 nan 0.000 0.437 782 V N 1.822 121.353 119.914 -0.637 0.000 2.735 782 V HA 0.618 4.669 4.120 -0.114 0.000 0.310 782 V C -1.565 174.189 176.094 -0.567 0.000 1.061 782 V CA -0.592 61.266 62.300 -0.737 0.000 0.913 782 V CB 1.972 32.909 31.823 -1.476 0.000 1.005 782 V HN 0.660 nan 8.190 nan 0.000 0.428 783 V N 5.644 125.349 119.914 -0.348 0.000 2.656 783 V HA 0.776 4.827 4.120 -0.114 0.000 0.307 783 V C 0.319 176.296 176.094 -0.195 0.000 1.051 783 V CA -0.338 61.801 62.300 -0.269 0.000 0.893 783 V CB 1.772 33.470 31.823 -0.208 0.000 0.999 783 V HN 1.155 nan 8.190 nan 0.000 0.426 784 A N 4.265 126.977 122.820 -0.180 0.000 2.320 784 A HA 0.687 4.939 4.320 -0.114 0.000 0.287 784 A C -0.384 176.967 177.584 -0.389 0.000 1.181 784 A CA -0.306 51.570 52.037 -0.269 0.000 0.831 784 A CB 0.627 19.537 19.000 -0.149 0.000 1.102 784 A HN 0.728 nan 8.150 nan 0.000 0.513 785 V N 3.406 122.941 119.914 -0.631 0.000 2.350 785 V HA 0.479 4.530 4.120 -0.114 0.000 0.276 785 V C 1.199 176.977 176.094 -0.527 0.000 1.028 785 V CA -0.159 61.763 62.300 -0.630 0.000 0.860 785 V CB 0.869 32.058 31.823 -1.056 0.000 0.990 785 V HN 1.101 nan 8.190 nan 0.000 0.453 786 G N 3.459 112.067 108.800 -0.319 0.000 2.594 786 G HA2 0.179 4.071 3.960 -0.114 0.000 0.243 786 G HA3 0.179 4.071 3.960 -0.114 0.000 0.243 786 G C 0.681 175.467 174.900 -0.190 0.000 1.229 786 G CA -0.434 44.529 45.100 -0.228 0.000 0.843 786 G HN 0.811 nan 8.290 nan 0.000 0.578 787 K N 0.385 120.701 120.400 -0.141 0.000 2.281 787 K HA -0.123 4.129 4.320 -0.114 0.000 0.203 787 K C 1.714 178.249 176.600 -0.108 0.000 1.046 787 K CA 1.378 57.604 56.287 -0.102 0.000 0.938 787 K CB 0.095 32.553 32.500 -0.069 0.000 0.737 787 K HN 0.606 nan 8.250 nan 0.000 0.458 788 N N -0.398 118.239 118.700 -0.105 0.000 2.314 788 N HA 0.023 4.695 4.740 -0.114 0.000 0.200 788 N C 0.897 176.350 175.510 -0.095 0.000 1.135 788 N CA 0.770 53.765 53.050 -0.090 0.000 0.835 788 N CB 0.616 39.063 38.487 -0.067 0.000 0.989 788 N HN 0.196 nan 8.380 nan 0.000 0.478 789 G N -0.791 107.938 108.800 -0.119 0.000 2.179 789 G HA2 -0.267 3.625 3.960 -0.114 0.000 0.260 789 G HA3 -0.267 3.625 3.960 -0.114 0.000 0.260 789 G C -0.301 174.547 174.900 -0.087 0.000 0.977 789 G CA 0.409 45.445 45.100 -0.106 0.000 0.641 789 G HN 0.320 nan 8.290 nan 0.000 0.533 790 V N 1.592 121.450 119.914 -0.094 0.000 2.509 790 V HA 0.495 4.547 4.120 -0.114 0.000 0.284 790 V C 1.086 177.103 176.094 -0.128 0.000 1.047 790 V CA -0.754 61.497 62.300 -0.082 0.000 0.952 790 V CB 1.449 33.239 31.823 -0.054 0.000 0.988 790 V HN 0.372 nan 8.190 nan 0.000 0.469 791 R N 2.436 122.862 120.500 -0.123 0.000 2.490 791 R HA 0.351 4.623 4.340 -0.114 0.000 0.280 791 R C 0.655 176.865 176.300 -0.149 0.000 1.077 791 R CA -0.141 55.863 56.100 -0.160 0.000 1.065 791 R CB 0.979 31.188 30.300 -0.153 0.000 1.003 791 R HN 0.933 nan 8.270 nan 0.000 0.470 792 S N 1.871 117.469 115.700 -0.169 0.000 2.608 792 S HA 0.077 4.479 4.470 -0.114 0.000 0.261 792 S C 0.200 174.697 174.600 -0.171 0.000 1.314 792 S CA -0.901 57.208 58.200 -0.152 0.000 0.992 792 S CB 0.840 63.951 63.200 -0.149 0.000 0.935 792 S HN 0.381 nan 8.310 nan 0.000 0.564 793 E N 0.610 120.719 120.200 -0.152 0.000 2.418 793 E HA 0.350 4.631 4.350 -0.114 0.000 0.261 793 E C 0.408 176.874 176.600 -0.222 0.000 1.070 793 E CA 0.135 56.432 56.400 -0.172 0.000 0.931 793 E CB 0.359 29.981 29.700 -0.129 0.000 0.954 793 E HN 0.820 nan 8.360 nan 0.000 0.439 794 A N 1.279 123.932 122.820 -0.278 0.000 2.371 794 A HA 0.517 4.769 4.320 -0.114 0.000 0.257 794 A C -0.052 177.373 177.584 -0.264 0.000 1.089 794 A CA 0.059 51.887 52.037 -0.348 0.000 0.794 794 A CB 0.490 19.196 19.000 -0.490 0.000 1.029 794 A HN 0.545 nan 8.150 nan 0.000 0.488 795 A N 1.628 124.264 122.820 -0.308 0.000 2.301 795 A HA 0.715 4.967 4.320 -0.114 0.000 0.312 795 A C 0.444 177.999 177.584 -0.049 0.000 1.182 795 A CA 0.162 52.091 52.037 -0.180 0.000 0.826 795 A CB 0.328 19.181 19.000 -0.244 0.000 1.134 795 A HN 1.511 nan 8.150 nan 0.000 0.501 796 T N -0.939 113.711 114.554 0.159 0.000 2.912 796 T HA 0.805 5.086 4.350 -0.114 0.000 0.288 796 T C -0.196 174.688 174.700 0.306 0.000 1.030 796 T CA -0.477 61.792 62.100 0.283 0.000 1.020 796 T CB 1.839 70.809 68.868 0.170 0.000 1.056 796 T HN 0.843 nan 8.240 nan 0.000 0.480 797 T N -0.017 114.648 114.554 0.186 0.000 2.787 797 T HA 0.630 4.912 4.350 -0.114 0.000 0.297 797 T C -1.334 173.373 174.700 0.011 0.000 1.221 797 T CA -0.504 61.564 62.100 -0.053 0.000 1.006 797 T CB 1.847 70.444 68.868 -0.451 0.000 1.328 797 T HN 0.814 nan 8.240 nan 0.000 0.509 798 T N 2.460 117.001 114.554 -0.022 0.000 2.786 798 T HA 0.490 4.771 4.350 -0.114 0.000 0.283 798 T C -1.031 173.672 174.700 0.005 0.000 0.992 798 T CA -0.292 61.827 62.100 0.031 0.000 0.954 798 T CB 0.259 69.142 68.868 0.024 0.000 0.934 798 T HN 0.435 nan 8.240 nan 0.000 0.440 799 F N 3.618 123.509 119.950 -0.097 0.000 2.438 799 F HA 0.335 4.794 4.527 -0.114 0.000 0.356 799 F C 0.320 176.015 175.800 -0.175 0.000 1.099 799 F CA -0.720 57.164 58.000 -0.193 0.000 1.185 799 F CB 0.567 39.405 39.000 -0.270 0.000 1.115 799 F HN 0.360 nan 8.300 nan 0.000 0.526 800 D N 5.939 125.942 120.400 -0.660 0.000 2.412 800 D HA 0.080 4.651 4.640 -0.114 0.000 0.224 800 D C 0.199 176.229 176.300 -0.451 0.000 1.093 800 D CA -0.284 53.501 54.000 -0.357 0.000 0.850 800 D CB 0.407 41.047 40.800 -0.266 0.000 1.046 800 D HN 0.631 nan 8.370 nan 0.000 0.507 801 W N 2.686 123.941 121.300 -0.075 0.000 2.467 801 W HA 0.115 4.707 4.660 -0.114 0.000 0.275 801 W C 2.046 178.550 176.519 -0.024 0.000 1.239 801 W CA 0.665 58.028 57.345 0.031 0.000 1.266 801 W CB 0.148 29.689 29.460 0.136 0.000 1.112 801 W HN 0.697 nan 8.180 nan 0.000 0.576 802 G N 0.812 109.709 108.800 0.162 0.000 2.155 802 G HA2 -0.305 3.586 3.960 -0.114 0.000 0.257 802 G HA3 -0.305 3.586 3.960 -0.114 0.000 0.257 802 G C 0.049 175.008 174.900 0.098 0.000 0.983 802 G CA 0.527 45.677 45.100 0.083 0.000 0.676 802 G HN 0.365 nan 8.290 nan 0.000 0.528 803 M N -1.996 117.686 119.600 0.136 0.000 2.694 803 M HA 0.612 5.024 4.480 -0.114 0.000 0.276 803 M C -0.133 176.193 176.300 0.043 0.000 1.167 803 M CA -0.396 54.951 55.300 0.079 0.000 0.849 803 M CB 0.889 33.537 32.600 0.079 0.000 1.705 803 M HN 0.678 nan 8.290 nan 0.000 0.504 804 T N -0.765 113.786 114.554 -0.006 0.000 2.824 804 T HA 0.475 4.757 4.350 -0.114 0.000 0.277 804 T C 1.189 175.830 174.700 -0.098 0.000 0.975 804 T CA -0.128 61.937 62.100 -0.059 0.000 0.966 804 T CB 1.164 70.004 68.868 -0.046 0.000 1.054 804 T HN 1.155 nan 8.240 nan 0.000 0.533 805 V N -0.990 118.837 119.914 -0.145 0.000 2.667 805 V HA 0.119 4.171 4.120 -0.114 0.000 0.252 805 V C 1.920 177.960 176.094 -0.091 0.000 1.065 805 V CA 0.848 63.055 62.300 -0.155 0.000 1.083 805 V CB -0.949 30.759 31.823 -0.192 0.000 0.692 805 V HN 0.716 nan 8.190 nan 0.000 0.468 806 K N 0.030 120.389 120.400 -0.069 0.000 2.361 806 K HA 0.104 4.356 4.320 -0.114 0.000 0.194 806 K C 1.510 178.092 176.600 -0.031 0.000 1.032 806 K CA 0.594 56.853 56.287 -0.046 0.000 1.048 806 K CB -0.145 32.330 32.500 -0.041 0.000 0.842 806 K HN 0.448 nan 8.250 nan 0.000 0.526 807 D N 1.213 121.597 120.400 -0.027 0.000 2.182 807 D HA -0.114 4.458 4.640 -0.114 0.000 0.201 807 D C 1.119 177.413 176.300 -0.008 0.000 0.986 807 D CA 1.613 55.605 54.000 -0.013 0.000 0.847 807 D CB 0.386 41.184 40.800 -0.005 0.000 0.942 807 D HN 0.468 nan 8.370 nan 0.000 0.467 808 T N 0.000 114.548 114.554 -0.011 0.000 3.816 808 T HA 0.000 4.282 4.350 -0.114 0.000 0.228 808 T CA 0.000 nan 62.100 nan 0.000 1.349 808 T CB 0.000 nan 68.868 nan 0.000 0.612 808 T HN 0.000 nan 8.240 nan 0.000 0.658