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 1y2j_1_A DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.506 176.600 -0.157 0.000 1.382 163 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 163 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 164 D N 0.495 120.766 120.400 -0.214 0.000 2.265 164 D HA -0.170 4.470 4.640 0.000 0.000 0.208 164 D C 1.528 177.612 176.300 -0.360 0.000 0.977 164 D CA 1.641 55.483 54.000 -0.263 0.000 0.871 164 D CB -0.714 39.922 40.800 -0.274 0.000 0.925 164 D HN 0.361 nan 8.370 nan 0.000 0.485 165 H N -0.412 118.415 119.070 -0.406 0.000 2.462 165 H HA 0.037 4.593 4.556 0.000 0.000 0.292 165 H C 2.101 177.125 175.328 -0.507 0.000 1.049 165 H CA 0.711 56.396 56.048 -0.605 0.000 1.334 165 H CB -0.031 28.962 29.762 -1.282 0.000 1.404 165 H HN 0.189 nan 8.280 nan 0.000 0.544 166 L N 1.179 122.227 121.223 -0.291 0.000 2.017 166 L HA -0.067 4.273 4.340 0.000 0.000 0.208 166 L C 2.588 179.465 176.870 0.011 0.000 1.073 166 L CA 1.819 56.657 54.840 -0.003 0.000 0.745 166 L CB -0.808 41.283 42.059 0.054 0.000 0.894 166 L HN 0.136 nan 8.230 nan 0.000 0.432 167 A N -0.578 122.222 122.820 -0.033 0.000 1.940 167 A HA -0.302 4.018 4.320 0.000 0.000 0.219 167 A C 2.457 180.038 177.584 -0.005 0.000 1.176 167 A CA 2.139 54.168 52.037 -0.013 0.000 0.631 167 A CB -0.689 18.290 19.000 -0.035 0.000 0.814 167 A HN 0.532 nan 8.150 nan 0.000 0.446 168 K N -0.717 119.666 120.400 -0.027 0.000 2.032 168 K HA -0.225 4.095 4.320 0.000 0.000 0.209 168 K C 2.037 178.660 176.600 0.039 0.000 1.048 168 K CA 1.804 58.090 56.287 -0.002 0.000 0.927 168 K CB -0.117 32.378 32.500 -0.008 0.000 0.712 168 K HN 0.396 nan 8.250 nan 0.000 0.441 169 E N 0.606 120.845 120.200 0.066 0.000 2.208 169 E HA -0.067 4.283 4.350 0.000 0.000 0.193 169 E C 1.479 178.125 176.600 0.075 0.000 0.988 169 E CA 0.819 57.274 56.400 0.091 0.000 0.828 169 E CB 0.040 29.827 29.700 0.146 0.000 0.763 169 E HN 0.329 nan 8.360 nan 0.000 0.478 170 L N 0.407 121.670 121.223 0.066 0.000 2.599 170 L HA 0.065 4.405 4.340 0.000 0.000 0.230 170 L C 1.585 178.491 176.870 0.059 0.000 1.141 170 L CA 0.328 55.207 54.840 0.064 0.000 0.877 170 L CB -0.131 41.966 42.059 0.063 0.000 1.009 170 L HN 0.107 nan 8.230 nan 0.000 0.447 171 E N 0.113 120.344 120.200 0.051 0.000 2.274 171 E HA -0.157 4.193 4.350 0.000 0.000 0.194 171 E C 0.549 177.185 176.600 0.059 0.000 0.996 171 E CA 0.726 57.154 56.400 0.048 0.000 0.840 171 E CB 0.157 29.879 29.700 0.037 0.000 0.772 171 E HN 0.402 nan 8.360 nan 0.000 0.491 172 D N 0.121 120.560 120.400 0.065 0.000 2.358 172 D HA 0.009 4.649 4.640 0.000 0.000 0.224 172 D C 1.325 177.678 176.300 0.087 0.000 1.123 172 D CA -0.066 53.977 54.000 0.072 0.000 0.833 172 D CB 0.303 41.142 40.800 0.066 0.000 0.946 172 D HN 0.067 nan 8.370 nan 0.000 0.505 173 L N 0.816 122.099 121.223 0.101 0.000 2.079 173 L HA -0.156 4.184 4.340 0.000 0.000 0.210 173 L C 1.258 178.254 176.870 0.211 0.000 1.081 173 L CA 1.673 56.597 54.840 0.141 0.000 0.752 173 L CB -0.240 41.899 42.059 0.134 0.000 0.896 173 L HN -0.058 nan 8.230 nan 0.000 0.433 174 N N -0.644 118.160 118.700 0.173 0.000 2.467 174 N HA -0.005 4.735 4.740 0.000 0.000 0.184 174 N C -0.107 175.442 175.510 0.065 0.000 1.106 174 N CA 0.439 53.550 53.050 0.101 0.000 0.892 174 N CB -0.015 38.524 38.487 0.086 0.000 0.969 174 N HN 0.310 nan 8.380 nan 0.000 0.454 175 K N -0.303 120.157 120.400 0.099 0.000 2.123 175 K HA 0.097 4.417 4.320 0.000 0.000 0.259 175 K C 0.867 177.568 176.600 0.168 0.000 0.960 175 K CA -0.681 55.684 56.287 0.130 0.000 0.872 175 K CB 1.329 33.895 32.500 0.110 0.000 1.079 175 K HN 0.072 nan 8.250 nan 0.000 0.440 176 W N 2.173 123.482 121.300 0.015 0.000 2.374 176 W HA -0.099 4.561 4.660 0.000 0.000 0.288 176 W C 0.931 177.465 176.519 0.025 0.000 1.218 176 W CA 1.765 59.116 57.345 0.011 0.000 1.245 176 W CB 0.255 29.707 29.460 -0.014 0.000 1.126 176 W HN 0.782 nan 8.180 nan 0.000 0.545 177 G N 1.253 110.151 108.800 0.164 0.000 3.094 177 G HA2 -0.017 3.943 3.960 0.000 0.000 0.208 177 G HA3 -0.017 3.943 3.960 0.000 0.000 0.208 177 G C 0.102 175.025 174.900 0.039 0.000 1.189 177 G CA -0.441 44.713 45.100 0.089 0.000 0.856 177 G HN 0.064 nan 8.290 nan 0.000 0.510 178 L N 1.195 122.417 121.223 -0.002 0.000 2.462 178 L HA 0.191 4.531 4.340 0.000 0.000 0.272 178 L C 0.161 177.038 176.870 0.013 0.000 1.166 178 L CA -0.470 54.374 54.840 0.007 0.000 0.880 178 L CB 0.649 42.704 42.059 -0.007 0.000 1.142 178 L HN 0.039 nan 8.230 nan 0.000 0.473 179 N N 4.904 123.636 118.700 0.054 0.000 2.521 179 N HA -0.010 4.730 4.740 0.000 0.000 0.236 179 N C 0.704 176.244 175.510 0.051 0.000 1.067 179 N CA -0.133 52.979 53.050 0.103 0.000 0.939 179 N CB 0.533 39.089 38.487 0.115 0.000 1.201 179 N HN 0.706 nan 8.380 nan 0.000 0.511 180 I N 3.628 124.164 120.570 -0.057 0.000 2.830 180 I HA -0.007 4.163 4.170 0.000 0.000 0.263 180 I C 0.927 176.874 176.117 -0.283 0.000 1.230 180 I CA 0.898 62.085 61.300 -0.189 0.000 1.480 180 I CB -0.270 37.585 38.000 -0.241 0.000 1.095 180 I HN 0.421 nan 8.210 nan 0.000 0.455 181 F N 0.277 120.147 119.950 -0.134 0.000 2.146 181 F HA -0.156 4.371 4.527 0.000 0.000 0.298 181 F C 2.291 177.972 175.800 -0.198 0.000 1.096 181 F CA 1.144 59.020 58.000 -0.206 0.000 1.275 181 F CB -1.097 37.740 39.000 -0.272 0.000 1.008 181 F HN 0.109 nan 8.300 nan 0.000 0.480 182 N N 0.495 119.212 118.700 0.030 0.000 2.084 182 N HA -0.160 4.580 4.740 0.000 0.000 0.190 182 N C 2.266 177.697 175.510 -0.131 0.000 1.030 182 N CA 1.579 54.580 53.050 -0.081 0.000 0.849 182 N CB -0.875 37.646 38.487 0.055 0.000 1.012 182 N HN 0.298 nan 8.380 nan 0.000 0.423 183 V N -0.022 119.884 119.914 -0.014 0.000 2.427 183 V HA -0.066 4.054 4.120 0.000 0.000 0.248 183 V C 2.042 178.106 176.094 -0.050 0.000 1.051 183 V CA 1.945 64.265 62.300 0.033 0.000 1.048 183 V CB -0.996 30.851 31.823 0.039 0.000 0.666 183 V HN 0.234 nan 8.190 nan 0.000 0.456 184 A N 0.949 123.704 122.820 -0.109 0.000 1.917 184 A HA -0.069 4.251 4.320 0.000 0.000 0.219 184 A C 2.438 179.929 177.584 -0.156 0.000 1.182 184 A CA 2.221 54.186 52.037 -0.120 0.000 0.633 184 A CB -1.671 17.248 19.000 -0.134 0.000 0.819 184 A HN 0.853 nan 8.150 nan 0.000 0.448 185 G N -2.146 106.488 108.800 -0.276 0.000 2.448 185 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 185 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 185 G C 0.965 175.607 174.900 -0.430 0.000 1.127 185 G CA 1.034 45.881 45.100 -0.422 0.000 0.766 185 G HN 0.585 nan 8.290 nan 0.000 0.552 186 Y N 0.662 120.919 120.300 -0.070 0.000 2.658 186 Y HA 0.330 4.880 4.550 0.000 0.000 0.276 186 Y C 1.458 177.275 175.900 -0.138 0.000 1.167 186 Y CA -0.597 57.449 58.100 -0.091 0.000 1.230 186 Y CB 0.123 38.568 38.460 -0.025 0.000 1.144 186 Y HN 0.205 nan 8.280 nan 0.000 0.529 187 S N -1.951 113.718 115.700 -0.052 0.000 2.941 187 S HA 0.162 4.632 4.470 0.000 0.000 0.251 187 S C -0.349 174.233 174.600 -0.030 0.000 1.029 187 S CA -0.409 57.758 58.200 -0.054 0.000 1.062 187 S CB -0.661 62.543 63.200 0.006 0.000 0.977 187 S HN 0.471 nan 8.310 nan 0.000 0.552 188 H N 1.510 120.585 119.070 0.008 0.000 2.770 188 H HA -0.169 4.387 4.556 0.000 0.000 0.309 188 H C 0.165 175.475 175.328 -0.030 0.000 1.206 188 H CA 0.997 57.039 56.048 -0.010 0.000 1.147 188 H CB -2.176 27.579 29.762 -0.011 0.000 1.422 188 H HN 0.819 nan 8.280 nan 0.000 0.420 189 N N -0.126 118.584 118.700 0.017 0.000 2.708 189 N HA -0.192 4.548 4.740 0.000 0.000 0.255 189 N C -0.363 175.138 175.510 -0.015 0.000 1.046 189 N CA 1.003 54.044 53.050 -0.016 0.000 0.715 189 N CB -0.195 38.285 38.487 -0.011 0.000 0.895 189 N HN 0.510 nan 8.380 nan 0.000 0.545 190 R N -0.214 120.272 120.500 -0.022 0.000 2.627 190 R HA 0.117 4.458 4.340 0.000 0.000 0.251 190 R C -1.937 174.333 176.300 -0.050 0.000 1.524 190 R CA -0.978 55.102 56.100 -0.034 0.000 1.606 190 R CB 0.961 31.256 30.300 -0.008 0.000 1.396 190 R HN 0.191 nan 8.270 nan 0.000 0.724 191 P HA -0.191 nan 4.420 nan 0.000 0.215 191 P C 1.297 178.545 177.300 -0.086 0.000 1.153 191 P CA 0.782 63.831 63.100 -0.084 0.000 0.853 191 P CB 0.427 32.051 31.700 -0.127 0.000 0.788 192 L N -0.192 120.953 121.223 -0.129 0.000 2.083 192 L HA -0.028 4.312 4.340 0.000 0.000 0.209 192 L C 1.146 177.961 176.870 -0.091 0.000 1.083 192 L CA 1.705 56.460 54.840 -0.141 0.000 0.752 192 L CB -1.697 40.230 42.059 -0.219 0.000 0.899 192 L HN -0.082 nan 8.230 nan 0.000 0.433 196 M N -0.381 119.290 119.600 0.119 0.000 2.123 196 M HA -0.041 4.439 4.480 0.000 0.000 0.263 196 M C 2.163 178.676 176.300 0.356 0.000 1.069 196 M CA 1.905 57.324 55.300 0.197 0.000 1.133 196 M CB -1.222 31.424 32.600 0.076 0.000 1.356 196 M HN 0.372 nan 8.290 nan 0.000 0.415 197 Y N 1.472 121.946 120.300 0.290 0.000 2.030 197 Y HA -0.245 4.305 4.550 0.000 0.000 0.274 197 Y C 2.493 178.474 175.900 0.134 0.000 1.153 197 Y CA 2.263 60.529 58.100 0.278 0.000 1.115 197 Y CB -0.855 37.733 38.460 0.214 0.000 0.969 197 Y HN 0.254 nan 8.280 nan 0.000 0.488 198 A N 0.147 123.047 122.820 0.133 0.000 1.971 198 A HA -0.264 4.057 4.320 0.000 0.000 0.222 198 A C 2.346 179.904 177.584 -0.043 0.000 1.182 198 A CA 2.405 54.453 52.037 0.018 0.000 0.649 198 A CB -1.277 17.764 19.000 0.068 0.000 0.818 198 A HN 0.621 nan 8.150 nan 0.000 0.458 199 I N -2.465 118.103 120.570 -0.003 0.000 2.277 199 I HA -0.147 4.024 4.170 0.000 0.000 0.243 199 I C 2.167 178.271 176.117 -0.023 0.000 1.094 199 I CA 0.951 62.177 61.300 -0.123 0.000 1.393 199 I CB -0.348 37.602 38.000 -0.083 0.000 1.078 199 I HN 0.256 nan 8.210 nan 0.000 0.417 200 F N 1.335 121.161 119.950 -0.206 0.000 2.171 200 F HA -0.215 4.312 4.527 0.000 0.000 0.300 200 F C 2.683 178.315 175.800 -0.280 0.000 1.090 200 F CA 1.342 59.185 58.000 -0.263 0.000 1.293 200 F CB -0.853 37.844 39.000 -0.504 0.000 1.013 200 F HN 0.108 nan 8.300 nan 0.000 0.486 201 Q N -0.429 119.264 119.800 -0.178 0.000 2.046 201 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 201 Q C 2.181 178.106 176.000 -0.124 0.000 0.975 201 Q CA 1.684 57.357 55.803 -0.217 0.000 0.836 201 Q CB -0.261 28.289 28.738 -0.314 0.000 0.896 201 Q HN 0.290 nan 8.270 nan 0.000 0.428 202 E N 1.100 121.238 120.200 -0.103 0.000 2.110 202 E HA -0.174 4.176 4.350 0.000 0.000 0.193 202 E C 1.126 177.708 176.600 -0.030 0.000 0.988 202 E CA 1.376 57.746 56.400 -0.049 0.000 0.804 202 E CB 0.075 29.755 29.700 -0.034 0.000 0.745 202 E HN 0.155 nan 8.360 nan 0.000 0.458 203 R N 0.240 120.697 120.500 -0.071 0.000 2.359 203 R HA 0.113 4.453 4.340 0.000 0.000 0.231 203 R C -0.146 176.102 176.300 -0.086 0.000 0.913 203 R CA 0.518 56.584 56.100 -0.057 0.000 1.075 203 R CB 0.135 30.386 30.300 -0.080 0.000 1.087 203 R HN 0.155 nan 8.270 nan 0.000 0.515 204 D N 1.039 121.384 120.400 -0.093 0.000 2.708 204 D HA -0.195 4.445 4.640 0.000 0.000 0.236 204 D C 0.499 176.739 176.300 -0.100 0.000 1.146 204 D CA 0.539 54.485 54.000 -0.090 0.000 0.662 204 D CB -0.611 40.145 40.800 -0.072 0.000 1.059 204 D HN 0.328 nan 8.370 nan 0.000 0.428 205 L N -0.418 120.725 121.223 -0.134 0.000 2.270 205 L HA -0.013 4.328 4.340 0.000 0.000 0.210 205 L C 2.701 179.610 176.870 0.064 0.000 1.104 205 L CA 0.270 55.060 54.840 -0.084 0.000 0.804 205 L CB -0.075 41.714 42.059 -0.452 0.000 0.937 205 L HN 0.195 nan 8.230 nan 0.000 0.450 206 L N -0.399 120.832 121.223 0.014 0.000 2.056 206 L HA -0.204 4.136 4.340 0.000 0.000 0.207 206 L C 2.662 179.556 176.870 0.041 0.000 1.078 206 L CA 1.387 56.249 54.840 0.036 0.000 0.749 206 L CB -0.364 41.663 42.059 -0.053 0.000 0.901 206 L HN 0.225 nan 8.230 nan 0.000 0.433 207 K N -0.608 119.786 120.400 -0.010 0.000 1.984 207 K HA -0.112 4.208 4.320 0.000 0.000 0.209 207 K C 2.003 178.567 176.600 -0.060 0.000 1.046 207 K CA 1.772 58.042 56.287 -0.027 0.000 0.934 207 K CB -0.407 32.064 32.500 -0.048 0.000 0.717 207 K HN 0.199 nan 8.250 nan 0.000 0.438 208 T N 0.488 114.960 114.554 -0.137 0.000 2.897 208 T HA -0.104 4.246 4.350 0.000 0.000 0.271 208 T C 0.694 175.102 174.700 -0.487 0.000 1.084 208 T CA 1.143 63.035 62.100 -0.346 0.000 1.123 208 T CB -0.082 68.489 68.868 -0.495 0.000 0.865 208 T HN 0.065 nan 8.240 nan 0.000 0.496 209 F N 0.373 120.324 119.950 0.002 0.000 2.775 209 F HA 0.427 4.954 4.527 -0.000 0.000 0.313 209 F C 0.645 176.474 175.800 0.048 0.000 1.121 209 F CA -0.941 57.078 58.000 0.031 0.000 1.206 209 F CB 0.246 39.280 39.000 0.056 0.000 1.052 209 F HN -0.211 nan 8.300 nan 0.000 0.524 210 R N 0.846 121.437 120.500 0.152 0.000 3.416 210 R HA -0.196 4.144 4.340 0.000 0.000 0.263 210 R C -0.715 175.660 176.300 0.125 0.000 1.053 210 R CA 0.507 56.674 56.100 0.111 0.000 0.705 210 R CB -2.490 27.868 30.300 0.098 0.000 1.124 210 R HN 0.310 nan 8.270 nan 0.000 0.444 211 I N 1.117 121.773 120.570 0.142 0.000 2.321 211 I HA 0.104 4.274 4.170 0.000 0.000 0.291 211 I C 0.932 177.119 176.117 0.117 0.000 0.998 211 I CA -0.387 60.995 61.300 0.138 0.000 1.227 211 I CB 1.772 39.880 38.000 0.181 0.000 1.368 211 I HN 0.074 nan 8.210 nan 0.000 0.466 212 S N 3.303 119.070 115.700 0.111 0.000 2.565 212 S HA 0.161 4.631 4.470 0.000 0.000 0.276 212 S C 1.086 175.791 174.600 0.175 0.000 1.326 212 S CA -0.779 57.489 58.200 0.114 0.000 1.045 212 S CB 1.442 64.692 63.200 0.082 0.000 0.918 212 S HN 0.644 nan 8.310 nan 0.000 0.505 213 S N 1.993 117.806 115.700 0.189 0.000 2.400 213 S HA -0.144 4.326 4.470 0.000 0.000 0.232 213 S C 1.318 176.044 174.600 0.210 0.000 1.025 213 S CA 1.548 59.913 58.200 0.276 0.000 0.993 213 S CB -0.488 62.875 63.200 0.272 0.000 0.808 213 S HN 0.802 nan 8.310 nan 0.000 0.478 214 D N 1.369 121.856 120.400 0.144 0.000 2.087 214 D HA -0.085 4.555 4.640 0.000 0.000 0.192 214 D C 2.140 178.520 176.300 0.135 0.000 0.993 214 D CA 1.536 55.604 54.000 0.115 0.000 0.828 214 D CB -1.111 39.750 40.800 0.103 0.000 0.968 214 D HN 0.306 nan 8.370 nan 0.000 0.448 215 T N 0.735 115.375 114.554 0.142 0.000 2.622 215 T HA -0.174 4.176 4.350 0.000 0.000 0.266 215 T C 1.762 176.558 174.700 0.160 0.000 1.047 215 T CA 0.981 63.161 62.100 0.133 0.000 1.159 215 T CB -0.716 68.204 68.868 0.087 0.000 0.863 215 T HN 0.093 nan 8.240 nan 0.000 0.422 216 F N 1.504 121.486 119.950 0.053 0.000 2.154 216 F HA -0.130 4.397 4.527 0.000 0.000 0.301 216 F C 1.979 177.819 175.800 0.066 0.000 1.087 216 F CA 0.970 59.001 58.000 0.052 0.000 1.274 216 F CB -0.302 38.741 39.000 0.072 0.000 1.009 216 F HN 0.049 nan 8.300 nan 0.000 0.485 217 I N -0.261 120.376 120.570 0.112 0.000 2.202 217 I HA -0.239 3.931 4.170 0.000 0.000 0.242 217 I C 2.302 178.365 176.117 -0.091 0.000 1.091 217 I CA 1.694 62.967 61.300 -0.046 0.000 1.368 217 I CB -1.710 36.259 38.000 -0.053 0.000 1.058 217 I HN 0.114 nan 8.210 nan 0.000 0.410 218 T N 0.355 114.898 114.554 -0.017 0.000 2.833 218 T HA -0.220 4.130 4.350 0.000 0.000 0.269 218 T C 1.778 176.463 174.700 -0.026 0.000 1.054 218 T CA 1.195 63.285 62.100 -0.017 0.000 1.135 218 T CB -0.438 68.452 68.868 0.037 0.000 0.869 218 T HN 0.290 nan 8.240 nan 0.000 0.466 219 Y N 1.764 121.979 120.300 -0.141 0.000 2.109 219 Y HA -0.113 4.438 4.550 0.000 0.000 0.285 219 Y C 2.253 178.034 175.900 -0.198 0.000 1.131 219 Y CA 1.231 59.234 58.100 -0.163 0.000 1.121 219 Y CB -0.397 37.930 38.460 -0.222 0.000 0.987 219 Y HN -0.001 nan 8.280 nan 0.000 0.495 220 M N -0.219 119.146 119.600 -0.392 0.000 2.202 220 M HA -0.272 4.208 4.480 0.000 0.000 0.262 220 M C 2.184 178.294 176.300 -0.316 0.000 1.063 220 M CA 1.632 56.663 55.300 -0.449 0.000 1.097 220 M CB -1.133 31.166 32.600 -0.502 0.000 1.382 220 M HN 0.469 nan 8.290 nan 0.000 0.413 221 M N -1.003 118.454 119.600 -0.238 0.000 2.123 221 M HA -0.145 4.335 4.480 0.000 0.000 0.263 221 M C 1.978 178.178 176.300 -0.166 0.000 1.069 221 M CA 1.609 56.809 55.300 -0.166 0.000 1.133 221 M CB -0.739 31.785 32.600 -0.127 0.000 1.356 221 M HN 0.241 nan 8.290 nan 0.000 0.415 222 T N 1.218 115.659 114.554 -0.188 0.000 2.788 222 T HA -0.135 4.215 4.350 0.000 0.000 0.268 222 T C 1.708 176.339 174.700 -0.115 0.000 1.044 222 T CA 1.025 63.032 62.100 -0.155 0.000 1.139 222 T CB -0.275 68.534 68.868 -0.099 0.000 0.867 222 T HN 0.227 nan 8.240 nan 0.000 0.454 223 L N 1.040 122.095 121.223 -0.279 0.000 2.072 223 L HA 0.057 4.397 4.340 0.000 0.000 0.205 223 L C 2.521 179.403 176.870 0.020 0.000 1.079 223 L CA 1.730 56.427 54.840 -0.238 0.000 0.752 223 L CB -0.359 41.357 42.059 -0.573 0.000 0.906 223 L HN 0.209 nan 8.230 nan 0.000 0.436 224 E N -0.890 119.292 120.200 -0.030 0.000 2.150 224 E HA -0.275 4.075 4.350 0.000 0.000 0.193 224 E C 1.475 178.124 176.600 0.081 0.000 0.985 224 E CA 1.345 57.774 56.400 0.048 0.000 0.814 224 E CB -0.044 29.613 29.700 -0.072 0.000 0.752 224 E HN 0.538 nan 8.360 nan 0.000 0.466 225 D N -1.382 119.006 120.400 -0.020 0.000 2.363 225 D HA -0.041 4.599 4.640 0.000 0.000 0.220 225 D C 0.826 177.080 176.300 -0.076 0.000 0.994 225 D CA 0.594 54.553 54.000 -0.069 0.000 0.890 225 D CB 0.117 40.822 40.800 -0.159 0.000 0.906 225 D HN 0.313 nan 8.370 nan 0.000 0.530 226 H N -1.874 117.220 119.070 0.039 0.000 2.539 226 H HA 0.149 4.705 4.556 0.000 0.000 0.269 226 H C -0.318 175.020 175.328 0.018 0.000 0.980 226 H CA -0.114 55.944 56.048 0.016 0.000 1.152 226 H CB 0.314 30.025 29.762 -0.086 0.000 1.407 226 H HN 0.095 nan 8.280 nan 0.000 0.564 227 Y N 0.397 120.778 120.300 0.134 0.000 2.320 227 Y HA 0.144 4.694 4.550 0.000 0.000 0.324 227 Y C 0.343 176.368 175.900 0.209 0.000 1.190 227 Y CA -0.581 57.577 58.100 0.096 0.000 1.215 227 Y CB 0.644 39.115 38.460 0.019 0.000 1.221 227 Y HN 0.205 nan 8.280 nan 0.000 0.486 228 H N 0.973 120.171 119.070 0.213 0.000 2.690 228 H HA 0.107 4.663 4.556 0.000 0.000 0.314 228 H C 0.427 175.827 175.328 0.120 0.000 1.069 228 H CA -0.315 55.817 56.048 0.140 0.000 1.436 228 H CB 1.058 30.900 29.762 0.132 0.000 1.462 228 H HN 0.737 nan 8.280 nan 0.000 0.511 229 S N 1.582 117.398 115.700 0.193 0.000 2.489 229 S HA -0.130 4.340 4.470 0.000 0.000 0.228 229 S C 1.356 176.010 174.600 0.091 0.000 0.995 229 S CA 0.675 58.940 58.200 0.108 0.000 0.934 229 S CB 0.056 63.290 63.200 0.057 0.000 0.771 229 S HN 0.764 nan 8.310 nan 0.000 0.522 230 D N 1.000 121.463 120.400 0.105 0.000 2.336 230 D HA 0.062 4.702 4.640 0.000 0.000 0.228 230 D C -0.102 176.268 176.300 0.115 0.000 1.120 230 D CA -0.010 54.039 54.000 0.082 0.000 0.839 230 D CB 0.027 40.857 40.800 0.049 0.000 0.932 230 D HN 0.097 nan 8.370 nan 0.000 0.509 231 V N 1.308 121.317 119.914 0.159 0.000 2.370 231 V HA 0.401 4.521 4.120 0.000 0.000 0.283 231 V C 1.420 177.587 176.094 0.122 0.000 1.023 231 V CA -0.322 62.081 62.300 0.171 0.000 0.857 231 V CB 1.248 33.217 31.823 0.242 0.000 0.985 231 V HN 0.224 nan 8.190 nan 0.000 0.443 232 A N 4.575 127.455 122.820 0.100 0.000 1.883 232 A HA -0.213 4.107 4.320 0.000 0.000 0.217 232 A C 1.785 179.420 177.584 0.084 0.000 1.186 232 A CA 2.287 54.366 52.037 0.070 0.000 0.624 232 A CB -0.395 18.629 19.000 0.041 0.000 0.822 232 A HN 0.933 nan 8.150 nan 0.000 0.444 233 Y N -1.035 119.213 120.300 -0.088 0.000 2.472 233 Y HA 0.172 4.722 4.550 0.000 0.000 0.288 233 Y C 1.035 176.765 175.900 -0.283 0.000 1.154 233 Y CA 0.711 58.680 58.100 -0.218 0.000 1.238 233 Y CB 0.170 38.336 38.460 -0.490 0.000 1.287 233 Y HN 0.398 nan 8.280 nan 0.000 0.524 234 H N 1.861 120.907 119.070 -0.040 0.000 3.332 234 H HA 0.159 4.715 4.556 0.000 0.000 0.235 234 H C -0.576 174.779 175.328 0.046 0.000 1.633 234 H CA -0.177 55.792 56.048 -0.132 0.000 1.288 234 H CB -1.177 28.297 29.762 -0.480 0.000 1.547 234 H HN 0.381 nan 8.280 nan 0.000 0.622 235 N N -1.298 117.446 118.700 0.074 0.000 2.604 235 N HA 0.053 4.793 4.740 0.000 0.000 0.297 235 N C 1.339 176.757 175.510 -0.153 0.000 1.266 235 N CA -0.288 52.812 53.050 0.084 0.000 0.961 235 N CB 0.323 38.836 38.487 0.044 0.000 1.166 235 N HN 0.092 nan 8.380 nan 0.000 0.601 236 S N -0.975 114.591 115.700 -0.223 0.000 2.419 236 S HA -0.150 4.320 4.470 0.000 0.000 0.233 236 S C 1.562 175.913 174.600 -0.416 0.000 1.016 236 S CA 0.559 58.442 58.200 -0.528 0.000 0.974 236 S CB -0.570 62.472 63.200 -0.263 0.000 0.786 236 S HN 0.474 nan 8.310 nan 0.000 0.492 237 L N 1.503 122.590 121.223 -0.226 0.000 2.093 237 L HA 0.010 4.350 4.340 0.000 0.000 0.208 237 L C 2.441 179.250 176.870 -0.102 0.000 1.085 237 L CA 2.201 56.947 54.840 -0.157 0.000 0.755 237 L CB -0.938 41.050 42.059 -0.119 0.000 0.904 237 L HN 0.573 nan 8.230 nan 0.000 0.435 238 H N -0.775 118.144 119.070 -0.252 0.000 2.395 238 H HA 0.026 4.582 4.556 0.000 0.000 0.299 238 H C 2.048 177.192 175.328 -0.306 0.000 1.070 238 H CA 1.417 57.208 56.048 -0.429 0.000 1.356 238 H CB -0.066 29.302 29.762 -0.656 0.000 1.401 238 H HN 0.342 nan 8.280 nan 0.000 0.524 239 A N 1.182 123.711 122.820 -0.484 0.000 1.883 239 A HA -0.113 4.207 4.320 0.000 0.000 0.217 239 A C 2.643 180.024 177.584 -0.338 0.000 1.186 239 A CA 1.938 53.734 52.037 -0.402 0.000 0.624 239 A CB -1.495 17.111 19.000 -0.657 0.000 0.822 239 A HN 0.629 nan 8.150 nan 0.000 0.444 240 A N -0.224 122.402 122.820 -0.322 0.000 1.978 240 A HA -0.206 4.114 4.320 0.000 0.000 0.220 240 A C 1.785 179.244 177.584 -0.209 0.000 1.170 240 A CA 2.296 54.201 52.037 -0.221 0.000 0.636 240 A CB -0.617 18.267 19.000 -0.193 0.000 0.810 240 A HN 0.679 nan 8.150 nan 0.000 0.448 241 D N -1.249 118.981 120.400 -0.283 0.000 2.240 241 D HA -0.038 4.602 4.640 0.000 0.000 0.206 241 D C 1.632 177.731 176.300 -0.334 0.000 0.963 241 D CA 1.123 54.952 54.000 -0.286 0.000 0.863 241 D CB 0.065 40.688 40.800 -0.295 0.000 0.973 241 D HN 0.127 nan 8.370 nan 0.000 0.501 242 V N 0.918 120.576 119.914 -0.426 0.000 2.379 242 V HA -0.090 4.030 4.120 0.000 0.000 0.245 242 V C 2.678 178.629 176.094 -0.238 0.000 1.044 242 V CA 1.499 63.565 62.300 -0.390 0.000 1.036 242 V CB -0.964 30.494 31.823 -0.608 0.000 0.664 242 V HN 0.350 nan 8.190 nan 0.000 0.453 243 A N -0.474 122.230 122.820 -0.194 0.000 1.873 243 A HA -0.328 3.992 4.320 0.000 0.000 0.218 243 A C 2.284 179.869 177.584 0.002 0.000 1.193 243 A CA 2.294 54.294 52.037 -0.062 0.000 0.629 243 A CB -0.669 18.314 19.000 -0.027 0.000 0.826 243 A HN 0.509 nan 8.150 nan 0.000 0.447 244 Q N -0.120 119.660 119.800 -0.034 0.000 2.084 244 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 244 Q C 2.373 178.391 176.000 0.029 0.000 0.978 244 Q CA 1.979 57.802 55.803 0.033 0.000 0.844 244 Q CB -0.269 28.454 28.738 -0.024 0.000 0.898 244 Q HN 0.613 nan 8.270 nan 0.000 0.426 245 S N 0.169 115.803 115.700 -0.110 0.000 2.353 245 S HA -0.133 4.337 4.470 0.000 0.000 0.222 245 S C 1.974 176.634 174.600 0.100 0.000 1.035 245 S CA 1.840 59.965 58.200 -0.126 0.000 1.025 245 S CB -0.510 62.531 63.200 -0.266 0.000 0.902 245 S HN 0.536 nan 8.310 nan 0.000 0.440 246 T N 0.696 115.281 114.554 0.053 0.000 2.759 246 T HA -0.199 4.151 4.350 0.000 0.000 0.269 246 T C 1.698 176.487 174.700 0.149 0.000 1.042 246 T CA 1.898 64.045 62.100 0.077 0.000 1.140 246 T CB -0.563 68.314 68.868 0.015 0.000 0.864 246 T HN 0.654 nan 8.240 nan 0.000 0.455 247 H N 0.992 120.107 119.070 0.075 0.000 2.423 247 H HA 0.051 4.607 4.556 0.000 0.000 0.297 247 H C 1.893 177.299 175.328 0.130 0.000 1.075 247 H CA 1.059 57.161 56.048 0.091 0.000 1.342 247 H CB -0.532 29.279 29.762 0.081 0.000 1.395 247 H HN 0.172 nan 8.280 nan 0.000 0.530 248 V N 0.622 120.522 119.914 -0.023 0.000 2.283 248 V HA -0.190 3.930 4.120 0.000 0.000 0.243 248 V C 2.686 178.860 176.094 0.133 0.000 1.039 248 V CA 1.668 63.976 62.300 0.014 0.000 1.016 248 V CB -0.638 31.347 31.823 0.271 0.000 0.650 248 V HN 0.393 nan 8.190 nan 0.000 0.449 249 L N -0.582 120.790 121.223 0.249 0.000 2.127 249 L HA -0.207 4.133 4.340 0.000 0.000 0.211 249 L C 2.342 179.374 176.870 0.271 0.000 1.089 249 L CA 1.420 56.433 54.840 0.289 0.000 0.757 249 L CB -0.532 41.681 42.059 0.256 0.000 0.899 249 L HN 0.310 nan 8.230 nan 0.000 0.434 250 L N -1.289 120.052 121.223 0.196 0.000 2.275 250 L HA -0.120 4.220 4.340 0.000 0.000 0.215 250 L C 2.231 179.210 176.870 0.181 0.000 1.119 250 L CA 0.681 55.650 54.840 0.214 0.000 0.790 250 L CB -0.224 41.930 42.059 0.159 0.000 0.919 250 L HN 0.107 nan 8.230 nan 0.000 0.443 251 S N -1.699 114.060 115.700 0.097 0.000 2.593 251 S HA -0.009 4.461 4.470 0.000 0.000 0.217 251 S C 0.932 175.574 174.600 0.071 0.000 0.966 251 S CA 0.034 58.268 58.200 0.057 0.000 0.914 251 S CB -0.176 63.011 63.200 -0.023 0.000 0.776 251 S HN 0.285 nan 8.310 nan 0.000 0.523 252 T N 3.691 118.313 114.554 0.114 0.000 2.871 252 T HA 0.055 4.405 4.350 0.000 0.000 0.296 252 T C -1.609 173.114 174.700 0.039 0.000 0.998 252 T CA -1.192 60.963 62.100 0.092 0.000 1.162 252 T CB 0.712 69.673 68.868 0.155 0.000 0.947 252 T HN 0.062 nan 8.240 nan 0.000 0.536 253 P HA -0.109 nan 4.420 nan 0.000 0.217 253 P C 0.994 178.269 177.300 -0.041 0.000 1.151 253 P CA 1.021 64.112 63.100 -0.014 0.000 0.849 253 P CB 0.056 31.744 31.700 -0.020 0.000 0.787 254 A N -1.677 121.104 122.820 -0.065 0.000 2.239 254 A HA 0.019 4.339 4.320 0.000 0.000 0.209 254 A C 1.392 178.900 177.584 -0.126 0.000 1.171 254 A CA 0.816 52.789 52.037 -0.106 0.000 0.768 254 A CB -1.082 17.829 19.000 -0.148 0.000 0.790 254 A HN 0.196 nan 8.150 nan 0.000 0.478 255 L N -0.431 120.738 121.223 -0.091 0.000 3.288 255 L HA 0.204 4.544 4.340 0.000 0.000 0.293 255 L C -0.502 176.309 176.870 -0.098 0.000 1.294 255 L CA -0.502 54.260 54.840 -0.130 0.000 1.006 255 L CB 0.443 42.482 42.059 -0.033 0.000 1.407 255 L HN 0.067 nan 8.230 nan 0.000 0.592 256 D N 1.766 122.124 120.400 -0.070 0.000 2.371 256 D HA 0.299 4.939 4.640 0.000 0.000 0.256 256 D C 1.139 177.407 176.300 -0.055 0.000 1.193 256 D CA 0.952 54.930 54.000 -0.037 0.000 0.881 256 D CB 1.171 41.955 40.800 -0.027 0.000 1.143 256 D HN 0.324 nan 8.370 nan 0.000 0.473 257 A N 2.840 125.647 122.820 -0.021 0.000 2.826 257 A HA -0.203 4.117 4.320 0.000 0.000 0.274 257 A C 1.448 178.993 177.584 -0.065 0.000 1.443 257 A CA 1.094 53.121 52.037 -0.017 0.000 0.833 257 A CB -1.811 17.179 19.000 -0.017 0.000 1.023 257 A HN 0.457 nan 8.150 nan 0.000 0.600 258 V N -1.994 117.820 119.914 -0.166 0.000 3.052 258 V HA 0.175 4.295 4.120 0.000 0.000 0.254 258 V C 0.864 176.749 176.094 -0.347 0.000 1.100 258 V CA 1.363 63.466 62.300 -0.329 0.000 1.112 258 V CB -0.369 31.111 31.823 -0.571 0.000 0.738 258 V HN 0.527 nan 8.190 nan 0.000 0.469 259 F N 0.714 120.681 119.950 0.028 0.000 2.492 259 F HA 0.524 5.051 4.527 -0.000 0.000 0.327 259 F C 0.914 176.742 175.800 0.046 0.000 1.079 259 F CA -1.298 56.727 58.000 0.041 0.000 0.967 259 F CB 1.088 40.118 39.000 0.051 0.000 1.169 259 F HN -0.102 nan 8.300 nan 0.000 0.472 260 T N -2.126 112.589 114.554 0.269 0.000 2.868 260 T HA 0.114 4.464 4.350 0.000 0.000 0.292 260 T C 0.796 175.607 174.700 0.186 0.000 1.028 260 T CA -0.681 61.526 62.100 0.177 0.000 1.059 260 T CB 0.841 69.802 68.868 0.154 0.000 0.991 260 T HN 0.525 nan 8.240 nan 0.000 0.531 261 D N 0.023 120.521 120.400 0.164 0.000 2.218 261 D HA -0.081 4.559 4.640 0.000 0.000 0.204 261 D C 1.861 178.363 176.300 0.336 0.000 0.976 261 D CA 0.633 54.760 54.000 0.211 0.000 0.853 261 D CB -0.059 40.818 40.800 0.129 0.000 0.939 261 D HN 0.443 nan 8.370 nan 0.000 0.481 262 L N 1.402 122.833 121.223 0.347 0.000 2.046 262 L HA -0.155 4.185 4.340 0.000 0.000 0.208 262 L C 1.975 178.853 176.870 0.013 0.000 1.077 262 L CA 1.772 56.708 54.840 0.159 0.000 0.747 262 L CB -0.322 41.820 42.059 0.138 0.000 0.896 262 L HN -0.132 nan 8.230 nan 0.000 0.432 263 E N -0.586 119.656 120.200 0.070 0.000 2.072 263 E HA -0.177 4.173 4.350 0.000 0.000 0.191 263 E C 2.250 178.808 176.600 -0.070 0.000 0.985 263 E CA 1.524 57.932 56.400 0.012 0.000 0.801 263 E CB -0.135 29.613 29.700 0.080 0.000 0.750 263 E HN 0.542 nan 8.360 nan 0.000 0.452 264 I N 0.440 121.002 120.570 -0.013 0.000 2.179 264 I HA -0.243 3.927 4.170 0.000 0.000 0.242 264 I C 2.323 178.426 176.117 -0.022 0.000 1.088 264 I CA 0.549 61.834 61.300 -0.025 0.000 1.357 264 I CB -0.118 37.914 38.000 0.053 0.000 1.051 264 I HN 0.187 nan 8.210 nan 0.000 0.409 265 L N 1.138 122.343 121.223 -0.031 0.000 2.079 265 L HA -0.171 4.169 4.340 0.000 0.000 0.210 265 L C 2.453 179.347 176.870 0.039 0.000 1.081 265 L CA 2.125 56.921 54.840 -0.073 0.000 0.752 265 L CB -0.653 41.257 42.059 -0.248 0.000 0.896 265 L HN 0.183 nan 8.230 nan 0.000 0.433 266 A N -0.655 122.153 122.820 -0.019 0.000 1.929 266 A HA 0.032 4.352 4.320 0.000 0.000 0.216 266 A C 2.444 180.110 177.584 0.137 0.000 1.176 266 A CA 1.421 53.485 52.037 0.045 0.000 0.628 266 A CB -1.020 17.973 19.000 -0.012 0.000 0.816 266 A HN 0.565 nan 8.150 nan 0.000 0.444 267 A N 0.073 122.923 122.820 0.050 0.000 1.877 267 A HA -0.075 4.245 4.320 0.000 0.000 0.216 267 A C 2.091 179.729 177.584 0.090 0.000 1.186 267 A CA 1.624 53.676 52.037 0.025 0.000 0.620 267 A CB -0.591 18.362 19.000 -0.077 0.000 0.822 267 A HN 0.461 nan 8.150 nan 0.000 0.443 268 I N -1.960 118.702 120.570 0.152 0.000 2.286 268 I HA -0.160 4.010 4.170 0.000 0.000 0.245 268 I C 2.296 178.585 176.117 0.287 0.000 1.104 268 I CA 1.318 62.748 61.300 0.216 0.000 1.397 268 I CB -0.273 37.906 38.000 0.299 0.000 1.072 268 I HN 0.459 nan 8.210 nan 0.000 0.417 269 F N 1.650 121.752 119.950 0.254 0.000 2.186 269 F HA -0.161 4.366 4.527 0.000 0.000 0.299 269 F C 2.387 178.289 175.800 0.171 0.000 1.090 269 F CA 1.185 59.344 58.000 0.266 0.000 1.307 269 F CB -0.260 38.947 39.000 0.345 0.000 1.019 269 F HN -0.001 nan 8.300 nan 0.000 0.489 270 A N 0.948 123.891 122.820 0.205 0.000 1.845 270 A HA -0.096 4.224 4.320 0.000 0.000 0.215 270 A C 2.456 180.043 177.584 0.005 0.000 1.195 270 A CA 1.921 54.015 52.037 0.095 0.000 0.616 270 A CB -1.707 17.383 19.000 0.149 0.000 0.832 270 A HN 0.522 nan 8.150 nan 0.000 0.443 271 A N -0.478 122.329 122.820 -0.022 0.000 2.042 271 A HA 0.056 4.376 4.320 0.000 0.000 0.222 271 A C 2.348 179.890 177.584 -0.070 0.000 1.167 271 A CA 2.365 54.307 52.037 -0.159 0.000 0.649 271 A CB -0.789 18.120 19.000 -0.152 0.000 0.809 271 A HN 1.143 nan 8.150 nan 0.000 0.457 272 A N -0.148 122.649 122.820 -0.038 0.000 2.030 272 A HA 0.214 4.534 4.320 0.000 0.000 0.215 272 A C 1.900 179.506 177.584 0.036 0.000 1.164 272 A CA 1.018 53.037 52.037 -0.030 0.000 0.697 272 A CB -0.439 18.517 19.000 -0.073 0.000 0.827 272 A HN 0.999 nan 8.150 nan 0.000 0.457 273 I N -2.944 117.566 120.570 -0.101 0.000 3.883 273 I HA 0.106 4.276 4.170 0.000 0.000 0.326 273 I C 1.839 177.925 176.117 -0.053 0.000 1.283 273 I CA 0.528 61.749 61.300 -0.131 0.000 1.161 273 I CB -0.427 37.347 38.000 -0.377 0.000 1.012 273 I HN 0.423 nan 8.210 nan 0.000 0.421 274 H N 0.789 119.821 119.070 -0.064 0.000 2.457 274 H HA -0.050 4.506 4.556 0.000 0.000 0.294 274 H C 0.083 175.282 175.328 -0.215 0.000 1.064 274 H CA 1.309 57.328 56.048 -0.049 0.000 1.330 274 H CB -0.180 29.579 29.762 -0.004 0.000 1.395 274 H HN 0.394 nan 8.280 nan 0.000 0.541 275 D N 1.368 121.211 120.400 -0.928 0.000 2.623 275 D HA 0.121 4.761 4.640 0.000 0.000 0.252 275 D C -0.238 175.507 176.300 -0.926 0.000 1.294 275 D CA -0.280 53.046 54.000 -1.122 0.000 0.824 275 D CB 0.881 41.448 40.800 -0.387 0.000 1.070 275 D HN 0.106 nan 8.370 nan 0.000 0.487 276 V N 1.529 120.882 119.914 -0.935 0.000 2.585 276 V HA -0.005 4.115 4.120 0.000 0.000 0.296 276 V C 0.632 176.444 176.094 -0.470 0.000 1.035 276 V CA 0.622 62.220 62.300 -1.170 0.000 1.084 276 V CB 0.774 32.148 31.823 -0.749 0.000 0.953 276 V HN 0.367 nan 8.190 nan 0.000 0.483 277 D N 3.545 123.674 120.400 -0.452 0.000 2.907 277 D HA -0.223 4.417 4.640 0.000 0.000 0.226 277 D C 0.112 176.367 176.300 -0.074 0.000 1.141 277 D CA 1.200 55.131 54.000 -0.115 0.000 0.779 277 D CB -1.522 39.335 40.800 0.095 0.000 1.095 277 D HN 0.884 nan 8.370 nan 0.000 0.430 278 H N 0.040 118.979 119.070 -0.218 0.000 2.886 278 H HA 0.170 4.726 4.556 0.000 0.000 0.329 278 H C -1.560 173.572 175.328 -0.326 0.000 1.044 278 H CA -0.381 55.614 56.048 -0.089 0.000 1.456 278 H CB 1.328 31.045 29.762 -0.074 0.000 1.464 278 H HN 0.122 nan 8.280 nan 0.000 0.573 279 P HA 0.105 nan 4.420 nan 0.000 0.249 279 P C 0.665 178.075 177.300 0.183 0.000 1.229 279 P CA 1.079 64.215 63.100 0.060 0.000 0.788 279 P CB 0.539 32.250 31.700 0.019 0.000 1.072 280 G N -0.351 108.669 108.800 0.367 0.000 2.157 280 G HA2 -0.169 3.791 3.960 0.000 0.000 0.248 280 G HA3 -0.169 3.791 3.960 0.000 0.000 0.248 280 G C 0.061 175.062 174.900 0.168 0.000 0.979 280 G CA 0.116 45.393 45.100 0.296 0.000 0.650 280 G HN 0.571 nan 8.290 nan 0.000 0.529 281 V N -2.054 117.903 119.914 0.073 0.000 3.141 281 V HA 0.962 5.082 4.120 0.000 0.000 0.312 281 V C 0.614 176.703 176.094 -0.008 0.000 1.157 281 V CA 0.006 62.261 62.300 -0.075 0.000 1.041 281 V CB 1.443 33.013 31.823 -0.422 0.000 1.071 281 V HN 1.524 nan 8.190 nan 0.000 0.441 282 S N 1.002 116.711 115.700 0.014 0.000 2.645 282 S HA 0.274 4.744 4.470 0.000 0.000 0.266 282 S C 0.782 175.403 174.600 0.034 0.000 1.258 282 S CA 0.012 58.232 58.200 0.035 0.000 0.990 282 S CB 0.689 63.901 63.200 0.021 0.000 0.967 282 S HN 0.816 nan 8.310 nan 0.000 0.556 283 N N 0.792 119.497 118.700 0.007 0.000 2.166 283 N HA -0.121 4.619 4.740 0.000 0.000 0.186 283 N C 1.688 177.213 175.510 0.024 0.000 1.019 283 N CA 1.371 54.418 53.050 -0.005 0.000 0.856 283 N CB -0.713 37.766 38.487 -0.013 0.000 0.993 283 N HN 0.742 nan 8.380 nan 0.000 0.426 284 Q N 0.111 119.934 119.800 0.038 0.000 2.084 284 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 284 Q C 1.834 177.866 176.000 0.053 0.000 0.978 284 Q CA 1.123 56.946 55.803 0.032 0.000 0.844 284 Q CB -0.522 28.229 28.738 0.022 0.000 0.898 284 Q HN 0.380 nan 8.270 nan 0.000 0.426 285 F N -0.133 119.791 119.950 -0.045 0.000 2.075 285 F HA -0.153 4.374 4.527 0.000 0.000 0.297 285 F C 1.538 177.317 175.800 -0.035 0.000 1.113 285 F CA 1.416 59.394 58.000 -0.037 0.000 1.218 285 F CB -0.143 38.838 39.000 -0.032 0.000 0.984 285 F HN 0.095 nan 8.300 nan 0.000 0.472 286 L N -0.192 121.125 121.223 0.157 0.000 2.191 286 L HA -0.203 4.138 4.340 0.000 0.000 0.212 286 L C 2.332 179.170 176.870 -0.053 0.000 1.103 286 L CA 1.021 55.886 54.840 0.043 0.000 0.769 286 L CB -0.578 41.513 42.059 0.053 0.000 0.908 286 L HN 0.230 nan 8.230 nan 0.000 0.438 287 I N -0.325 120.217 120.570 -0.046 0.000 2.233 287 I HA -0.213 3.957 4.170 0.000 0.000 0.243 287 I C 2.065 178.125 176.117 -0.094 0.000 1.093 287 I CA 0.907 62.175 61.300 -0.054 0.000 1.380 287 I CB -0.263 37.719 38.000 -0.030 0.000 1.067 287 I HN 0.289 nan 8.210 nan 0.000 0.413 288 N N 0.305 118.925 118.700 -0.133 0.000 2.309 288 N HA -0.117 4.624 4.740 0.000 0.000 0.182 288 N C 1.724 177.092 175.510 -0.236 0.000 1.018 288 N CA 1.834 54.783 53.050 -0.168 0.000 0.876 288 N CB -0.424 37.956 38.487 -0.177 0.000 0.972 288 N HN 0.445 nan 8.380 nan 0.000 0.434 289 T N -2.112 112.240 114.554 -0.337 0.000 3.107 289 T HA 0.092 4.442 4.350 0.000 0.000 0.249 289 T C 0.334 174.928 174.700 -0.177 0.000 1.096 289 T CA -0.271 61.629 62.100 -0.333 0.000 1.012 289 T CB -0.004 68.549 68.868 -0.525 0.000 0.977 289 T HN 0.023 nan 8.240 nan 0.000 0.527 290 N N 1.716 120.336 118.700 -0.134 0.000 2.714 290 N HA -0.170 4.570 4.740 0.000 0.000 0.250 290 N C 0.270 175.739 175.510 -0.068 0.000 1.117 290 N CA 1.065 54.064 53.050 -0.084 0.000 0.719 290 N CB -2.134 36.311 38.487 -0.070 0.000 1.081 290 N HN 0.881 nan 8.380 nan 0.000 0.557 291 S N -0.583 115.076 115.700 -0.069 0.000 2.560 291 S HA -0.005 4.465 4.470 0.000 0.000 0.276 291 S C 1.392 175.967 174.600 -0.041 0.000 1.350 291 S CA -0.016 58.160 58.200 -0.040 0.000 1.024 291 S CB 1.348 64.540 63.200 -0.013 0.000 0.864 291 S HN 0.187 nan 8.310 nan 0.000 0.536 292 E N 1.135 121.312 120.200 -0.040 0.000 2.118 292 E HA -0.116 4.234 4.350 0.000 0.000 0.195 292 E C 1.842 178.401 176.600 -0.069 0.000 0.992 292 E CA 1.240 57.609 56.400 -0.053 0.000 0.804 292 E CB -0.314 29.358 29.700 -0.047 0.000 0.741 292 E HN 0.766 nan 8.360 nan 0.000 0.458 293 L N 0.074 121.259 121.223 -0.063 0.000 2.079 293 L HA -0.215 4.125 4.340 0.000 0.000 0.210 293 L C 2.495 179.386 176.870 0.035 0.000 1.081 293 L CA 1.193 56.013 54.840 -0.033 0.000 0.752 293 L CB -0.413 41.600 42.059 -0.076 0.000 0.896 293 L HN 0.097 nan 8.230 nan 0.000 0.433 294 A N -0.465 122.358 122.820 0.004 0.000 1.898 294 A HA -0.186 4.134 4.320 0.000 0.000 0.216 294 A C 2.136 179.720 177.584 -0.000 0.000 1.181 294 A CA 1.355 53.402 52.037 0.018 0.000 0.620 294 A CB -0.504 18.489 19.000 -0.013 0.000 0.819 294 A HN 0.313 nan 8.150 nan 0.000 0.442 295 L N -1.169 120.031 121.223 -0.039 0.000 2.109 295 L HA -0.076 4.265 4.340 0.000 0.000 0.207 295 L C 2.715 179.525 176.870 -0.100 0.000 1.086 295 L CA 1.312 56.118 54.840 -0.056 0.000 0.760 295 L CB -0.289 41.735 42.059 -0.057 0.000 0.910 295 L HN 0.404 nan 8.230 nan 0.000 0.437 296 M N -1.734 117.763 119.600 -0.172 0.000 2.108 296 M HA -0.249 4.231 4.480 0.000 0.000 0.261 296 M C 1.085 177.118 176.300 -0.445 0.000 1.066 296 M CA 1.877 56.963 55.300 -0.357 0.000 1.107 296 M CB -0.089 32.197 32.600 -0.523 0.000 1.356 296 M HN 0.216 nan 8.290 nan 0.000 0.406 297 Y N 0.393 120.678 120.300 -0.025 0.000 2.571 297 Y HA 0.211 4.761 4.550 0.000 0.000 0.275 297 Y C 0.414 176.301 175.900 -0.022 0.000 1.179 297 Y CA -0.754 57.333 58.100 -0.021 0.000 1.242 297 Y CB -0.615 37.828 38.460 -0.027 0.000 1.126 297 Y HN 0.333 nan 8.280 nan 0.000 0.524 298 N N 1.340 120.078 118.700 0.065 0.000 2.716 298 N HA -0.262 4.478 4.740 0.000 0.000 0.250 298 N C -0.468 175.071 175.510 0.048 0.000 1.033 298 N CA 1.431 54.506 53.050 0.042 0.000 0.727 298 N CB -1.023 37.486 38.487 0.037 0.000 0.950 298 N HN 0.562 nan 8.380 nan 0.000 0.541 299 D N -2.556 117.875 120.400 0.052 0.000 3.067 299 D HA -0.233 4.407 4.640 0.000 0.000 0.216 299 D C 0.250 176.567 176.300 0.029 0.000 1.162 299 D CA 1.704 55.723 54.000 0.032 0.000 0.960 299 D CB -0.718 40.089 40.800 0.011 0.000 1.129 299 D HN 0.663 nan 8.370 nan 0.000 0.408 300 E N 0.209 120.434 120.200 0.042 0.000 2.191 300 E HA 0.429 4.779 4.350 0.000 0.000 0.278 300 E C -0.419 176.173 176.600 -0.014 0.000 0.972 300 E CA -0.569 55.842 56.400 0.018 0.000 0.804 300 E CB 1.067 30.782 29.700 0.024 0.000 1.110 300 E HN 0.016 nan 8.360 nan 0.000 0.394 301 S N 2.604 118.286 115.700 -0.030 0.000 3.244 301 S HA -0.157 4.313 4.470 0.000 0.000 0.291 301 S C 1.181 175.689 174.600 -0.152 0.000 0.833 301 S CA 0.394 58.554 58.200 -0.067 0.000 1.348 301 S CB -1.060 62.105 63.200 -0.057 0.000 0.910 301 S HN 0.468 nan 8.310 nan 0.000 0.461 302 V N 2.228 122.066 119.914 -0.127 0.000 2.229 302 V HA -0.206 3.914 4.120 0.000 0.000 0.243 302 V C 2.200 178.103 176.094 -0.318 0.000 1.042 302 V CA 2.267 64.468 62.300 -0.165 0.000 1.000 302 V CB -0.432 31.366 31.823 -0.042 0.000 0.637 302 V HN 0.722 nan 8.190 nan 0.000 0.446 303 L N -0.469 120.572 121.223 -0.305 0.000 2.083 303 L HA -0.190 4.150 4.340 0.000 0.000 0.209 303 L C 2.549 178.970 176.870 -0.750 0.000 1.083 303 L CA 1.407 55.919 54.840 -0.547 0.000 0.752 303 L CB -0.549 41.211 42.059 -0.498 0.000 0.899 303 L HN 0.345 nan 8.230 nan 0.000 0.433 304 E N -0.152 119.848 120.200 -0.333 0.000 2.106 304 E HA -0.160 4.190 4.350 0.000 0.000 0.192 304 E C 2.002 178.499 176.600 -0.172 0.000 0.984 304 E CA 0.790 57.127 56.400 -0.104 0.000 0.806 304 E CB -0.166 29.532 29.700 -0.003 0.000 0.750 304 E HN 0.339 nan 8.360 nan 0.000 0.458 305 N N -0.189 118.301 118.700 -0.350 0.000 2.166 305 N HA -0.175 4.565 4.740 0.000 0.000 0.186 305 N C 1.759 177.008 175.510 -0.435 0.000 1.019 305 N CA 1.149 53.913 53.050 -0.476 0.000 0.856 305 N CB -0.158 37.769 38.487 -0.934 0.000 0.993 305 N HN 0.270 nan 8.380 nan 0.000 0.426 306 H N 0.700 119.422 119.070 -0.580 0.000 2.333 306 H HA -0.025 4.531 4.556 0.000 0.000 0.302 306 H C 1.831 177.091 175.328 -0.114 0.000 1.075 306 H CA 1.708 57.593 56.048 -0.271 0.000 1.348 306 H CB -0.186 29.415 29.762 -0.269 0.000 1.393 306 H HN 0.237 nan 8.280 nan 0.000 0.509 307 H N 0.146 119.119 119.070 -0.161 0.000 2.353 307 H HA -0.144 4.412 4.556 0.000 0.000 0.298 307 H C 2.593 177.838 175.328 -0.138 0.000 1.103 307 H CA 1.603 57.531 56.048 -0.199 0.000 1.293 307 H CB -0.567 29.131 29.762 -0.106 0.000 1.372 307 H HN 0.363 nan 8.280 nan 0.000 0.501 308 L N -0.109 121.162 121.223 0.080 0.000 2.027 308 L HA -0.116 4.224 4.340 0.000 0.000 0.206 308 L C 2.875 179.880 176.870 0.225 0.000 1.074 308 L CA 0.884 55.844 54.840 0.200 0.000 0.745 308 L CB -0.520 41.643 42.059 0.174 0.000 0.898 308 L HN 0.230 nan 8.230 nan 0.000 0.433 309 A N -0.189 122.671 122.820 0.068 0.000 1.892 309 A HA -0.201 4.119 4.320 0.000 0.000 0.218 309 A C 2.304 179.911 177.584 0.039 0.000 1.188 309 A CA 2.223 54.308 52.037 0.079 0.000 0.631 309 A CB -0.968 18.091 19.000 0.098 0.000 0.822 309 A HN 0.210 nan 8.150 nan 0.000 0.447 310 V N -0.129 119.698 119.914 -0.145 0.000 2.295 310 V HA -0.165 3.955 4.120 0.000 0.000 0.246 310 V C 2.855 178.901 176.094 -0.081 0.000 1.049 310 V CA 1.949 64.131 62.300 -0.197 0.000 1.024 310 V CB -1.614 29.972 31.823 -0.395 0.000 0.648 310 V HN 0.631 nan 8.190 nan 0.000 0.447 311 G N -0.655 108.126 108.800 -0.031 0.000 2.469 311 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 311 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 311 G C 1.472 176.432 174.900 0.100 0.000 1.150 311 G CA 1.036 46.137 45.100 0.001 0.000 0.763 311 G HN 0.486 nan 8.290 nan 0.000 0.561 312 F N 0.490 120.555 119.950 0.192 0.000 2.367 312 F HA 0.226 4.753 4.527 0.000 0.000 0.298 312 F C 2.614 178.489 175.800 0.125 0.000 1.094 312 F CA 0.888 59.004 58.000 0.194 0.000 1.409 312 F CB 0.109 39.204 39.000 0.158 0.000 1.064 312 F HN 0.007 nan 8.300 nan 0.000 0.528 313 K N 0.330 120.866 120.400 0.227 0.000 2.209 313 K HA -0.094 4.226 4.320 0.000 0.000 0.204 313 K C 1.811 178.487 176.600 0.126 0.000 1.048 313 K CA 0.943 57.313 56.287 0.139 0.000 0.940 313 K CB -0.195 32.346 32.500 0.068 0.000 0.729 313 K HN 0.285 nan 8.250 nan 0.000 0.451 314 L N 0.332 121.643 121.223 0.147 0.000 2.240 314 L HA -0.067 4.274 4.340 0.000 0.000 0.211 314 L C 1.658 178.660 176.870 0.220 0.000 1.106 314 L CA 0.578 55.536 54.840 0.196 0.000 0.793 314 L CB -0.193 42.007 42.059 0.235 0.000 0.927 314 L HN 0.145 nan 8.230 nan 0.000 0.446 315 L N -0.367 120.950 121.223 0.156 0.000 2.610 315 L HA -0.069 4.271 4.340 0.000 0.000 0.232 315 L C 2.305 179.206 176.870 0.052 0.000 1.149 315 L CA 0.179 55.018 54.840 -0.002 0.000 0.872 315 L CB -0.310 41.694 42.059 -0.092 0.000 0.992 315 L HN 0.356 nan 8.230 nan 0.000 0.447 316 Q N -0.248 119.610 119.800 0.096 0.000 2.250 316 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 316 Q C 0.892 176.936 176.000 0.072 0.000 0.941 316 Q CA 0.326 56.181 55.803 0.085 0.000 0.872 316 Q CB 0.224 29.017 28.738 0.092 0.000 0.965 316 Q HN 0.343 nan 8.270 nan 0.000 0.480 317 E N 2.097 122.347 120.200 0.082 0.000 2.351 317 E HA -0.068 4.282 4.350 0.000 0.000 0.266 317 E C 0.579 177.228 176.600 0.081 0.000 1.031 317 E CA 0.071 56.522 56.400 0.084 0.000 0.911 317 E CB 0.899 30.657 29.700 0.098 0.000 0.986 317 E HN 0.272 nan 8.360 nan 0.000 0.446 318 E N 4.444 124.688 120.200 0.073 0.000 2.086 318 E HA -0.301 4.049 4.350 0.000 0.000 0.205 318 E C 1.554 178.180 176.600 0.043 0.000 1.027 318 E CA 1.852 58.282 56.400 0.048 0.000 0.830 318 E CB -0.415 29.308 29.700 0.038 0.000 0.751 318 E HN 0.614 nan 8.360 nan 0.000 0.456 319 H N -0.962 118.123 119.070 0.025 0.000 2.489 319 H HA 0.008 4.564 4.556 0.000 0.000 0.293 319 H C 1.326 176.671 175.328 0.028 0.000 1.066 319 H CA 1.365 57.428 56.048 0.025 0.000 1.305 319 H CB 0.059 29.836 29.762 0.025 0.000 1.386 319 H HN 0.368 nan 8.280 nan 0.000 0.551 320 C N 0.157 119.542 119.300 0.141 0.000 2.735 320 C HA 0.022 4.482 4.460 0.000 0.000 0.271 320 C C 0.919 175.890 174.990 -0.031 0.000 1.281 320 C CA -0.548 58.538 59.018 0.114 0.000 1.719 320 C CB -0.206 27.646 27.740 0.187 0.000 2.024 320 C HN 0.371 nan 8.230 nan 0.000 0.566 321 D N 1.934 122.295 120.400 -0.064 0.000 2.357 321 D HA 0.026 4.666 4.640 0.000 0.000 0.265 321 D C 1.226 177.381 176.300 -0.242 0.000 1.334 321 D CA 0.085 53.982 54.000 -0.173 0.000 0.984 321 D CB 0.107 40.866 40.800 -0.069 0.000 1.077 321 D HN 0.594 nan 8.370 nan 0.000 0.514 322 I N 0.003 120.274 120.570 -0.498 0.000 2.676 322 I HA -0.056 4.114 4.170 0.000 0.000 0.259 322 I C 0.914 176.826 176.117 -0.343 0.000 1.194 322 I CA 0.557 61.604 61.300 -0.421 0.000 1.473 322 I CB -0.281 37.434 38.000 -0.475 0.000 1.096 322 I HN 0.019 nan 8.210 nan 0.000 0.443 323 F N 1.057 120.916 119.950 -0.153 0.000 2.692 323 F HA 0.285 4.812 4.527 0.000 0.000 0.303 323 F C 2.112 177.875 175.800 -0.060 0.000 1.114 323 F CA -0.215 57.706 58.000 -0.133 0.000 1.361 323 F CB -0.667 38.212 39.000 -0.203 0.000 1.063 323 F HN 0.106 nan 8.300 nan 0.000 0.550 324 M N 0.693 120.329 119.600 0.060 0.000 2.144 324 M HA -0.227 4.253 4.480 0.000 0.000 0.260 324 M C 0.668 177.008 176.300 0.066 0.000 1.067 324 M CA 1.868 57.198 55.300 0.049 0.000 1.095 324 M CB -0.261 32.345 32.600 0.010 0.000 1.365 324 M HN 0.040 nan 8.290 nan 0.000 0.406 325 N N 1.030 119.780 118.700 0.084 0.000 2.327 325 N HA 0.202 4.942 4.740 0.000 0.000 0.231 325 N C -0.547 175.036 175.510 0.121 0.000 1.130 325 N CA 0.104 53.208 53.050 0.090 0.000 0.845 325 N CB 0.259 38.798 38.487 0.087 0.000 1.073 325 N HN 0.302 nan 8.380 nan 0.000 0.496 326 L N 0.923 122.218 121.223 0.120 0.000 2.360 326 L HA 0.336 4.676 4.340 0.000 0.000 0.271 326 L C 0.817 177.728 176.870 0.070 0.000 1.057 326 L CA -0.148 54.758 54.840 0.111 0.000 0.803 326 L CB 1.366 43.456 42.059 0.051 0.000 1.207 326 L HN 0.050 nan 8.230 nan 0.000 0.445 327 T N 1.636 116.227 114.554 0.063 0.000 2.724 327 T HA 0.037 4.387 4.350 0.000 0.000 0.324 327 T C 1.305 176.016 174.700 0.018 0.000 1.071 327 T CA -0.515 61.607 62.100 0.038 0.000 1.061 327 T CB 0.549 69.437 68.868 0.033 0.000 0.990 327 T HN 0.499 nan 8.240 nan 0.000 0.543 328 K N 1.017 121.424 120.400 0.011 0.000 2.167 328 K HA -0.012 4.308 4.320 0.000 0.000 0.203 328 K C 1.988 178.580 176.600 -0.013 0.000 1.052 328 K CA 0.899 57.188 56.287 0.002 0.000 0.956 328 K CB -0.343 32.159 32.500 0.004 0.000 0.735 328 K HN 0.495 nan 8.250 nan 0.000 0.451 329 K N 1.888 122.281 120.400 -0.011 0.000 2.031 329 K HA -0.062 4.258 4.320 0.000 0.000 0.205 329 K C 2.285 178.865 176.600 -0.034 0.000 1.049 329 K CA 1.189 57.463 56.287 -0.022 0.000 0.939 329 K CB 0.054 32.546 32.500 -0.013 0.000 0.717 329 K HN 0.148 nan 8.250 nan 0.000 0.438 330 Q N -0.138 119.648 119.800 -0.024 0.000 2.084 330 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 330 Q C 2.274 178.208 176.000 -0.110 0.000 0.978 330 Q CA 1.535 57.313 55.803 -0.042 0.000 0.844 330 Q CB -0.116 28.624 28.738 0.003 0.000 0.898 330 Q HN 0.259 nan 8.270 nan 0.000 0.426 331 R N 0.533 120.971 120.500 -0.104 0.000 2.120 331 R HA -0.166 4.174 4.340 0.000 0.000 0.234 331 R C 2.275 178.506 176.300 -0.115 0.000 1.123 331 R CA 1.267 57.279 56.100 -0.146 0.000 0.975 331 R CB 0.027 30.297 30.300 -0.051 0.000 0.866 331 R HN 0.288 nan 8.270 nan 0.000 0.446 332 Q N -0.505 119.248 119.800 -0.079 0.000 2.083 332 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 332 Q C 1.401 177.350 176.000 -0.086 0.000 0.969 332 Q CA 1.845 57.604 55.803 -0.073 0.000 0.838 332 Q CB 0.131 28.833 28.738 -0.060 0.000 0.900 332 Q HN 0.298 nan 8.270 nan 0.000 0.436 333 T N 1.841 116.340 114.554 -0.091 0.000 2.833 333 T HA -0.134 4.216 4.350 0.000 0.000 0.269 333 T C 1.755 176.418 174.700 -0.062 0.000 1.054 333 T CA 1.034 63.080 62.100 -0.090 0.000 1.135 333 T CB -0.137 68.686 68.868 -0.074 0.000 0.869 333 T HN 0.198 nan 8.240 nan 0.000 0.466 334 L N 1.496 122.650 121.223 -0.115 0.000 1.993 334 L HA 0.093 4.433 4.340 0.000 0.000 0.206 334 L C 2.631 179.482 176.870 -0.032 0.000 1.074 334 L CA 1.660 56.406 54.840 -0.157 0.000 0.746 334 L CB -0.492 41.316 42.059 -0.418 0.000 0.896 334 L HN 0.039 nan 8.230 nan 0.000 0.435 335 R N 0.069 120.562 120.500 -0.013 0.000 2.133 335 R HA -0.288 4.052 4.340 0.000 0.000 0.247 335 R C 2.364 178.665 176.300 0.002 0.000 1.151 335 R CA 2.314 58.446 56.100 0.052 0.000 0.971 335 R CB -0.489 29.737 30.300 -0.124 0.000 0.866 335 R HN 0.489 nan 8.270 nan 0.000 0.447 336 K N 0.177 120.570 120.400 -0.013 0.000 2.057 336 K HA -0.105 4.215 4.320 0.000 0.000 0.206 336 K C 2.155 178.821 176.600 0.110 0.000 1.050 336 K CA 1.672 57.968 56.287 0.016 0.000 0.935 336 K CB -0.063 32.421 32.500 -0.026 0.000 0.715 336 K HN 0.246 nan 8.250 nan 0.000 0.439 337 M N 0.495 120.180 119.600 0.142 0.000 2.132 337 M HA -0.136 4.344 4.480 0.000 0.000 0.263 337 M C 2.115 178.507 176.300 0.153 0.000 1.065 337 M CA 1.142 56.553 55.300 0.186 0.000 1.122 337 M CB 0.023 32.727 32.600 0.172 0.000 1.365 337 M HN 0.008 nan 8.290 nan 0.000 0.411 338 V N 0.653 120.683 119.914 0.193 0.000 2.295 338 V HA -0.269 3.851 4.120 0.000 0.000 0.246 338 V C 2.192 178.438 176.094 0.254 0.000 1.049 338 V CA 1.733 64.203 62.300 0.282 0.000 1.024 338 V CB -0.563 31.561 31.823 0.502 0.000 0.648 338 V HN 0.397 nan 8.190 nan 0.000 0.447 339 I N 0.249 120.946 120.570 0.210 0.000 2.091 339 I HA -0.316 3.854 4.170 0.000 0.000 0.239 339 I C 2.569 178.749 176.117 0.105 0.000 1.061 339 I CA 2.228 63.606 61.300 0.131 0.000 1.317 339 I CB -0.530 37.488 38.000 0.029 0.000 1.031 339 I HN 0.427 nan 8.210 nan 0.000 0.401 340 D N 0.585 121.044 120.400 0.098 0.000 2.149 340 D HA -0.246 4.394 4.640 0.000 0.000 0.194 340 D C 2.276 178.616 176.300 0.068 0.000 1.001 340 D CA 1.821 55.869 54.000 0.080 0.000 0.849 340 D CB 0.010 40.869 40.800 0.099 0.000 0.939 340 D HN 0.306 nan 8.370 nan 0.000 0.449 341 M N -0.242 119.408 119.600 0.082 0.000 2.123 341 M HA -0.129 4.351 4.480 0.000 0.000 0.263 341 M C 2.460 178.811 176.300 0.084 0.000 1.069 341 M CA 0.672 56.013 55.300 0.068 0.000 1.133 341 M CB 0.030 32.671 32.600 0.068 0.000 1.356 341 M HN -0.072 nan 8.290 nan 0.000 0.415 342 V N 0.815 120.802 119.914 0.121 0.000 2.358 342 V HA -0.250 3.870 4.120 0.000 0.000 0.246 342 V C 2.288 178.450 176.094 0.112 0.000 1.047 342 V CA 1.458 63.848 62.300 0.149 0.000 1.035 342 V CB -0.712 31.218 31.823 0.179 0.000 0.658 342 V HN 0.468 nan 8.190 nan 0.000 0.452 343 L N 0.321 121.589 121.223 0.075 0.000 2.079 343 L HA -0.179 4.162 4.340 0.000 0.000 0.210 343 L C 2.642 179.524 176.870 0.021 0.000 1.081 343 L CA 1.611 56.474 54.840 0.037 0.000 0.752 343 L CB -0.785 41.288 42.059 0.023 0.000 0.896 343 L HN 0.397 nan 8.230 nan 0.000 0.433 344 A N -0.173 122.656 122.820 0.016 0.000 2.121 344 A HA -0.142 4.178 4.320 0.000 0.000 0.218 344 A C 2.166 179.687 177.584 -0.106 0.000 1.154 344 A CA 1.648 53.663 52.037 -0.035 0.000 0.679 344 A CB -0.729 18.259 19.000 -0.019 0.000 0.795 344 A HN 0.531 nan 8.150 nan 0.000 0.458 345 T N -2.395 112.154 114.554 -0.008 0.000 3.148 345 T HA 0.049 4.399 4.350 0.000 0.000 0.253 345 T C 0.331 175.057 174.700 0.043 0.000 1.134 345 T CA 0.277 62.394 62.100 0.028 0.000 1.051 345 T CB -0.415 68.585 68.868 0.219 0.000 0.959 345 T HN 0.274 nan 8.240 nan 0.000 0.525 346 D N 1.197 121.604 120.400 0.011 0.000 2.371 346 D HA 0.106 4.746 4.640 0.000 0.000 0.256 346 D C 1.205 177.522 176.300 0.028 0.000 1.193 346 D CA -0.466 53.555 54.000 0.034 0.000 0.881 346 D CB 0.802 41.612 40.800 0.017 0.000 1.143 346 D HN -0.073 nan 8.370 nan 0.000 0.473 347 M N 2.467 122.114 119.600 0.078 0.000 2.213 347 M HA -0.160 4.320 4.480 0.000 0.000 0.263 347 M C 2.024 178.401 176.300 0.129 0.000 1.062 347 M CA 0.953 56.322 55.300 0.114 0.000 1.105 347 M CB -1.239 31.434 32.600 0.123 0.000 1.385 347 M HN 0.542 nan 8.290 nan 0.000 0.417 348 S N -0.486 115.266 115.700 0.087 0.000 2.474 348 S HA -0.071 4.399 4.470 0.000 0.000 0.235 348 S C 1.493 176.141 174.600 0.080 0.000 0.997 348 S CA 0.700 58.949 58.200 0.082 0.000 0.949 348 S CB -0.188 63.043 63.200 0.051 0.000 0.766 348 S HN 0.340 nan 8.310 nan 0.000 0.517 349 K N 0.440 120.879 120.400 0.065 0.000 2.374 349 K HA 0.169 4.489 4.320 0.000 0.000 0.196 349 K C 1.367 178.001 176.600 0.057 0.000 1.023 349 K CA 0.431 56.742 56.287 0.040 0.000 1.103 349 K CB -0.356 32.145 32.500 0.002 0.000 0.848 349 K HN 0.669 nan 8.250 nan 0.000 0.528 350 H N 1.615 120.701 119.070 0.027 0.000 2.267 350 H HA 0.016 4.572 4.556 0.000 0.000 0.297 350 H C 2.031 177.436 175.328 0.129 0.000 1.080 350 H CA 2.102 58.218 56.048 0.114 0.000 1.278 350 H CB 0.049 29.942 29.762 0.217 0.000 1.365 350 H HN -0.020 nan 8.280 nan 0.000 0.489 351 M N -0.108 119.451 119.600 -0.069 0.000 2.108 351 M HA -0.203 4.277 4.480 0.000 0.000 0.261 351 M C 2.607 178.850 176.300 -0.094 0.000 1.066 351 M CA 2.087 57.314 55.300 -0.121 0.000 1.107 351 M CB -0.188 32.443 32.600 0.051 0.000 1.356 351 M HN 0.579 nan 8.290 nan 0.000 0.406 352 S N 0.049 115.728 115.700 -0.035 0.000 2.402 352 S HA -0.128 4.342 4.470 0.000 0.000 0.229 352 S C 1.696 176.277 174.600 -0.031 0.000 1.021 352 S CA 0.815 59.002 58.200 -0.020 0.000 0.974 352 S CB -0.539 62.662 63.200 0.001 0.000 0.800 352 S HN 0.448 nan 8.310 nan 0.000 0.484 353 L N 0.416 121.614 121.223 -0.041 0.000 2.376 353 L HA 0.327 4.667 4.340 0.000 0.000 0.219 353 L C 2.010 178.859 176.870 -0.035 0.000 1.133 353 L CA 0.919 55.747 54.840 -0.019 0.000 0.816 353 L CB -0.552 41.512 42.059 0.007 0.000 0.933 353 L HN 0.421 nan 8.230 nan 0.000 0.449 354 L N -0.907 120.248 121.223 -0.113 0.000 2.209 354 L HA 0.169 4.509 4.340 0.000 0.000 0.207 354 L C 2.400 179.234 176.870 -0.060 0.000 1.094 354 L CA 1.674 56.441 54.840 -0.122 0.000 0.790 354 L CB -0.780 41.135 42.059 -0.240 0.000 0.932 354 L HN 0.181 nan 8.230 nan 0.000 0.447 355 A N -0.765 122.026 122.820 -0.048 0.000 1.898 355 A HA -0.197 4.123 4.320 0.000 0.000 0.216 355 A C 1.945 179.521 177.584 -0.014 0.000 1.181 355 A CA 1.797 53.820 52.037 -0.023 0.000 0.620 355 A CB -0.785 18.206 19.000 -0.015 0.000 0.819 355 A HN 0.465 nan 8.150 nan 0.000 0.442 356 D N -0.735 119.657 120.400 -0.012 0.000 2.144 356 D HA -0.115 4.525 4.640 0.000 0.000 0.199 356 D C 1.734 178.034 176.300 -0.001 0.000 0.984 356 D CA 0.958 54.956 54.000 -0.003 0.000 0.834 356 D CB -0.138 40.663 40.800 0.002 0.000 0.955 356 D HN 0.303 nan 8.370 nan 0.000 0.465 357 L N 0.678 121.902 121.223 0.002 0.000 2.156 357 L HA -0.036 4.304 4.340 0.000 0.000 0.208 357 L C 1.734 178.600 176.870 -0.007 0.000 1.095 357 L CA 1.651 56.498 54.840 0.010 0.000 0.770 357 L CB -0.163 41.912 42.059 0.028 0.000 0.914 357 L HN -0.127 nan 8.230 nan 0.000 0.439 358 K N -1.421 118.972 120.400 -0.011 0.000 2.057 358 K HA -0.088 4.232 4.320 0.000 0.000 0.206 358 K C 1.789 178.380 176.600 -0.016 0.000 1.050 358 K CA 1.796 58.074 56.287 -0.014 0.000 0.935 358 K CB -0.196 32.297 32.500 -0.012 0.000 0.715 358 K HN 0.370 nan 8.250 nan 0.000 0.439 359 T N 1.502 116.048 114.554 -0.013 0.000 2.904 359 T HA -0.119 4.231 4.350 0.000 0.000 0.267 359 T C 1.709 176.399 174.700 -0.017 0.000 1.059 359 T CA 1.095 63.187 62.100 -0.013 0.000 1.137 359 T CB -0.061 68.802 68.868 -0.008 0.000 0.879 359 T HN 0.269 nan 8.240 nan 0.000 0.467 360 M N 1.210 120.799 119.600 -0.018 0.000 2.229 360 M HA -0.041 4.439 4.480 0.000 0.000 0.264 360 M C 1.911 178.188 176.300 -0.040 0.000 1.063 360 M CA 1.377 56.662 55.300 -0.025 0.000 1.114 360 M CB -0.257 32.331 32.600 -0.020 0.000 1.387 360 M HN 0.042 nan 8.290 nan 0.000 0.420 361 V N 0.850 120.739 119.914 -0.043 0.000 2.548 361 V HA -0.193 3.927 4.120 0.000 0.000 0.249 361 V C 1.875 177.941 176.094 -0.047 0.000 1.055 361 V CA 1.852 64.118 62.300 -0.057 0.000 1.065 361 V CB -0.709 31.080 31.823 -0.056 0.000 0.681 361 V HN 0.540 nan 8.190 nan 0.000 0.462 362 E N -0.320 119.860 120.200 -0.034 0.000 2.347 362 E HA -0.105 4.245 4.350 0.000 0.000 0.196 362 E C 1.604 178.186 176.600 -0.029 0.000 1.008 362 E CA 1.277 57.660 56.400 -0.028 0.000 0.852 362 E CB 0.031 29.719 29.700 -0.020 0.000 0.783 362 E HN 0.522 nan 8.360 nan 0.000 0.505 363 T N 0.591 115.126 114.554 -0.032 0.000 3.134 363 T HA 0.033 4.383 4.350 0.000 0.000 0.260 363 T C 0.351 175.026 174.700 -0.041 0.000 1.027 363 T CA -0.314 61.767 62.100 -0.031 0.000 0.913 363 T CB 0.099 68.951 68.868 -0.026 0.000 1.046 363 T HN 0.017 nan 8.240 nan 0.000 0.553 364 K N 2.863 123.232 120.400 -0.051 0.000 2.366 364 K HA -0.047 4.273 4.320 0.000 0.000 0.272 364 K C -0.502 176.062 176.600 -0.060 0.000 1.151 364 K CA 0.676 56.924 56.287 -0.065 0.000 1.173 364 K CB 0.108 32.562 32.500 -0.076 0.000 0.853 364 K HN 0.146 nan 8.250 nan 0.000 0.473 365 K N 3.171 123.534 120.400 -0.061 0.000 2.203 365 K HA 0.387 4.707 4.320 0.000 0.000 0.251 365 K C -0.357 176.203 176.600 -0.067 0.000 0.944 365 K CA -0.810 55.443 56.287 -0.056 0.000 0.829 365 K CB 1.896 34.368 32.500 -0.046 0.000 1.125 365 K HN 0.505 nan 8.250 nan 0.000 0.430 366 V N -2.101 117.776 119.914 -0.062 0.000 3.554 366 V HA 0.636 4.756 4.120 0.000 0.000 0.309 366 V C -0.388 175.672 176.094 -0.057 0.000 1.435 366 V CA -0.455 61.804 62.300 -0.068 0.000 0.978 366 V CB 1.331 33.110 31.823 -0.073 0.000 1.144 366 V HN 0.909 nan 8.190 nan 0.000 0.479 367 T N -3.273 111.248 114.554 -0.055 0.000 2.676 367 T HA 0.480 4.830 4.350 0.000 0.000 0.269 367 T C 0.862 175.537 174.700 -0.042 0.000 0.952 367 T CA 0.263 62.335 62.100 -0.045 0.000 1.040 367 T CB 0.992 69.833 68.868 -0.045 0.000 1.352 367 T HN 0.811 nan 8.240 nan 0.000 0.554 368 S N 1.064 116.743 115.700 -0.035 0.000 2.402 368 S HA -0.027 4.443 4.470 0.000 0.000 0.229 368 S C 1.933 176.512 174.600 -0.034 0.000 1.021 368 S CA 1.092 59.273 58.200 -0.032 0.000 0.974 368 S CB -0.555 62.629 63.200 -0.027 0.000 0.800 368 S HN 0.917 nan 8.310 nan 0.000 0.484 369 S N 1.059 116.738 115.700 -0.037 0.000 2.754 369 S HA 0.359 4.830 4.470 0.000 0.000 0.223 369 S C 1.226 175.800 174.600 -0.045 0.000 0.951 369 S CA 0.211 58.388 58.200 -0.037 0.000 0.954 369 S CB -0.693 62.486 63.200 -0.035 0.000 0.780 369 S HN 0.702 nan 8.310 nan 0.000 0.509 370 G N 0.325 109.095 108.800 -0.050 0.000 2.323 370 G HA2 -0.209 3.751 3.960 0.000 0.000 0.292 370 G HA3 -0.209 3.751 3.960 0.000 0.000 0.292 370 G C -0.175 174.682 174.900 -0.072 0.000 1.040 370 G CA 0.211 45.275 45.100 -0.060 0.000 0.942 370 G HN 0.770 nan 8.290 nan 0.000 0.506 371 V N 1.182 121.051 119.914 -0.074 0.000 2.376 371 V HA 0.472 4.592 4.120 0.000 0.000 0.287 371 V C 0.916 176.950 176.094 -0.100 0.000 1.015 371 V CA -0.892 61.355 62.300 -0.088 0.000 0.834 371 V CB 1.509 33.286 31.823 -0.077 0.000 1.001 371 V HN 0.401 nan 8.190 nan 0.000 0.428 372 L N 4.614 125.762 121.223 -0.125 0.000 2.499 372 L HA 0.228 4.568 4.340 0.000 0.000 0.281 372 L C -0.131 176.662 176.870 -0.127 0.000 1.234 372 L CA 0.316 55.078 54.840 -0.130 0.000 0.839 372 L CB 0.407 42.369 42.059 -0.161 0.000 1.104 372 L HN 0.513 nan 8.230 nan 0.000 0.500 373 L N 3.309 124.468 121.223 -0.106 0.000 2.325 373 L HA 0.516 4.856 4.340 0.000 0.000 0.281 373 L C -1.066 175.752 176.870 -0.088 0.000 1.004 373 L CA -0.110 54.675 54.840 -0.092 0.000 0.823 373 L CB 1.065 43.084 42.059 -0.066 0.000 1.236 373 L HN 0.390 nan 8.230 nan 0.000 0.415 374 L N 4.811 125.978 121.223 -0.094 0.000 2.313 374 L HA 0.416 4.756 4.340 0.000 0.000 0.283 374 L C 0.279 177.127 176.870 -0.037 0.000 1.013 374 L CA -0.812 53.986 54.840 -0.070 0.000 0.816 374 L CB 1.474 43.477 42.059 -0.094 0.000 1.236 374 L HN 0.600 nan 8.230 nan 0.000 0.419 375 D N 1.529 121.918 120.400 -0.018 0.000 2.088 375 D HA -0.097 4.543 4.640 0.000 0.000 0.196 375 D C 0.617 176.930 176.300 0.022 0.000 0.983 375 D CA 1.729 55.729 54.000 -0.000 0.000 0.846 375 D CB 0.179 40.981 40.800 0.004 0.000 0.992 375 D HN 0.527 nan 8.370 nan 0.000 0.448 376 N N -2.744 115.982 118.700 0.043 0.000 3.512 376 N HA 0.085 4.825 4.740 0.000 0.000 0.360 376 N C 0.450 176.035 175.510 0.126 0.000 1.593 376 N CA -0.621 52.482 53.050 0.087 0.000 0.672 376 N CB -0.209 38.334 38.487 0.095 0.000 2.105 376 N HN -0.077 nan 8.380 nan 0.000 0.645 377 Y N 0.903 121.227 120.300 0.039 0.000 2.070 377 Y HA -0.185 4.365 4.550 0.001 0.000 0.280 377 Y C 1.986 177.920 175.900 0.056 0.000 1.148 377 Y CA 2.893 61.024 58.100 0.052 0.000 1.125 377 Y CB -0.971 37.512 38.460 0.038 0.000 0.975 377 Y HN 0.518 nan 8.280 nan 0.000 0.492 378 T N 0.157 114.749 114.554 0.063 0.000 2.718 378 T HA -0.284 4.066 4.350 0.000 0.000 0.266 378 T C 1.216 175.874 174.700 -0.069 0.000 1.033 378 T CA 2.089 64.177 62.100 -0.021 0.000 1.151 378 T CB -0.534 68.365 68.868 0.050 0.000 0.853 378 T HN 0.453 nan 8.240 nan 0.000 0.466 379 D N -0.190 120.190 120.400 -0.033 0.000 2.213 379 D HA 0.102 4.743 4.640 0.000 0.000 0.205 379 D C 2.404 178.700 176.300 -0.007 0.000 0.961 379 D CA 0.477 54.465 54.000 -0.021 0.000 0.853 379 D CB -0.028 40.765 40.800 -0.011 0.000 0.967 379 D HN 0.220 nan 8.370 nan 0.000 0.496 380 R N -0.178 120.319 120.500 -0.005 0.000 2.127 380 R HA 0.094 4.434 4.340 0.000 0.000 0.217 380 R C 1.618 177.955 176.300 0.062 0.000 1.074 380 R CA 0.367 56.540 56.100 0.123 0.000 0.991 380 R CB 0.037 30.442 30.300 0.177 0.000 0.895 380 R HN 0.152 nan 8.270 nan 0.000 0.450 381 I N 0.750 121.178 120.570 -0.236 0.000 3.226 381 I HA -0.118 4.052 4.170 0.000 0.000 0.277 381 I C 2.129 178.163 176.117 -0.139 0.000 1.243 381 I CA 1.030 62.141 61.300 -0.314 0.000 1.459 381 I CB 0.067 37.584 38.000 -0.805 0.000 1.093 381 I HN 0.087 nan 8.210 nan 0.000 0.453 382 Q N -0.472 119.281 119.800 -0.078 0.000 2.163 382 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 382 Q C 1.983 178.019 176.000 0.061 0.000 0.954 382 Q CA 1.526 57.322 55.803 -0.011 0.000 0.851 382 Q CB 0.066 28.800 28.738 -0.007 0.000 0.928 382 Q HN 0.345 nan 8.270 nan 0.000 0.459 383 V N 1.174 121.155 119.914 0.112 0.000 2.307 383 V HA -0.255 3.866 4.120 0.000 0.000 0.245 383 V C 2.328 178.565 176.094 0.239 0.000 1.045 383 V CA 1.529 63.966 62.300 0.228 0.000 1.024 383 V CB -0.496 31.492 31.823 0.276 0.000 0.651 383 V HN 0.394 nan 8.190 nan 0.000 0.449 384 L N -0.762 120.538 121.223 0.129 0.000 2.079 384 L HA -0.182 4.158 4.340 0.000 0.000 0.210 384 L C 2.783 179.650 176.870 -0.005 0.000 1.081 384 L CA 1.525 56.351 54.840 -0.024 0.000 0.752 384 L CB -0.637 41.310 42.059 -0.187 0.000 0.896 384 L HN 0.239 nan 8.230 nan 0.000 0.433 385 R N 0.138 120.645 120.500 0.011 0.000 2.103 385 R HA -0.180 4.161 4.340 0.000 0.000 0.234 385 R C 2.106 178.431 176.300 0.041 0.000 1.132 385 R CA 1.896 58.008 56.100 0.019 0.000 0.925 385 R CB -0.572 29.738 30.300 0.017 0.000 0.842 385 R HN 0.500 nan 8.270 nan 0.000 0.430 386 N N 0.444 119.185 118.700 0.068 0.000 2.244 386 N HA -0.165 4.575 4.740 0.000 0.000 0.183 386 N C 1.869 177.296 175.510 -0.138 0.000 1.016 386 N CA 0.917 54.001 53.050 0.056 0.000 0.866 386 N CB -0.060 38.499 38.487 0.121 0.000 0.980 386 N HN 0.279 nan 8.380 nan 0.000 0.430 387 M N 0.972 120.498 119.600 -0.123 0.000 2.117 387 M HA -0.133 4.347 4.480 0.000 0.000 0.262 387 M C 1.836 177.964 176.300 -0.286 0.000 1.065 387 M CA 1.345 56.411 55.300 -0.389 0.000 1.114 387 M CB 0.056 32.628 32.600 -0.048 0.000 1.361 387 M HN -0.106 nan 8.290 nan 0.000 0.408 388 V N -0.224 119.615 119.914 -0.123 0.000 2.358 388 V HA -0.272 3.848 4.120 0.000 0.000 0.246 388 V C 2.421 178.490 176.094 -0.042 0.000 1.047 388 V CA 2.148 64.394 62.300 -0.091 0.000 1.035 388 V CB -1.259 30.532 31.823 -0.054 0.000 0.658 388 V HN 0.572 nan 8.190 nan 0.000 0.452 389 H N 0.456 119.451 119.070 -0.124 0.000 2.319 389 H HA -0.223 4.333 4.556 0.000 0.000 0.297 389 H C 2.243 177.493 175.328 -0.129 0.000 1.097 389 H CA 2.218 58.222 56.048 -0.073 0.000 1.285 389 H CB -0.778 28.959 29.762 -0.042 0.000 1.368 389 H HN 0.466 nan 8.280 nan 0.000 0.495 390 C N 0.565 119.632 119.300 -0.389 0.000 2.435 390 C HA 0.086 4.546 4.460 0.000 0.000 0.279 390 C C 3.127 178.046 174.990 -0.119 0.000 1.321 390 C CA 0.775 59.420 59.018 -0.620 0.000 1.752 390 C CB -1.335 25.552 27.740 -1.421 0.000 1.959 390 C HN 0.734 nan 8.230 nan 0.000 0.500 391 A N 0.588 123.354 122.820 -0.089 0.000 1.898 391 A HA -0.197 4.123 4.320 0.000 0.000 0.216 391 A C 1.947 179.534 177.584 0.005 0.000 1.181 391 A CA 2.028 54.079 52.037 0.024 0.000 0.620 391 A CB -0.642 18.315 19.000 -0.072 0.000 0.819 391 A HN 0.486 nan 8.150 nan 0.000 0.442 392 D N -0.151 120.258 120.400 0.014 0.000 2.149 392 D HA -0.077 4.563 4.640 0.000 0.000 0.198 392 D C 1.044 177.484 176.300 0.233 0.000 0.990 392 D CA 0.903 54.996 54.000 0.155 0.000 0.839 392 D CB -0.087 40.873 40.800 0.266 0.000 0.948 392 D HN 0.385 nan 8.370 nan 0.000 0.460 393 L N 0.598 121.933 121.223 0.186 0.000 3.034 393 L HA 0.175 4.515 4.340 0.000 0.000 0.245 393 L C 1.395 178.449 176.870 0.306 0.000 1.295 393 L CA -0.016 54.957 54.840 0.222 0.000 1.068 393 L CB 0.218 42.330 42.059 0.088 0.000 1.426 393 L HN -0.021 nan 8.230 nan 0.000 0.531 394 S N -2.696 113.158 115.700 0.257 0.000 2.517 394 S HA -0.027 4.443 4.470 0.000 0.000 0.214 394 S C 1.201 175.843 174.600 0.069 0.000 0.991 394 S CA 0.012 58.385 58.200 0.289 0.000 0.906 394 S CB -0.146 63.235 63.200 0.301 0.000 0.789 394 S HN 0.509 nan 8.310 nan 0.000 0.513 395 N N 2.964 121.678 118.700 0.023 0.000 2.094 395 N HA -0.047 4.693 4.740 0.000 0.000 0.191 395 N C -1.447 173.997 175.510 -0.109 0.000 1.023 395 N CA 1.530 54.611 53.050 0.051 0.000 0.857 395 N CB -0.862 37.752 38.487 0.212 0.000 1.013 395 N HN 0.448 nan 8.380 nan 0.000 0.426 396 P HA -0.005 nan 4.420 nan 0.000 0.247 396 P C 0.481 177.404 177.300 -0.628 0.000 1.225 396 P CA 1.055 63.471 63.100 -1.140 0.000 0.768 396 P CB 0.073 31.402 31.700 -0.617 0.000 1.020 397 T N -5.474 108.865 114.554 -0.359 0.000 3.040 397 T HA 0.209 4.559 4.350 0.000 0.000 0.266 397 T C 0.776 175.514 174.700 0.062 0.000 1.005 397 T CA -0.275 61.656 62.100 -0.282 0.000 0.906 397 T CB -0.010 68.470 68.868 -0.646 0.000 1.082 397 T HN -0.152 nan 8.240 nan 0.000 0.531 398 K N 2.438 122.902 120.400 0.106 0.000 2.179 398 K HA 0.466 4.786 4.320 0.000 0.000 0.238 398 K C 0.743 177.425 176.600 0.136 0.000 1.033 398 K CA -0.220 56.176 56.287 0.182 0.000 0.926 398 K CB 0.747 33.323 32.500 0.128 0.000 1.151 398 K HN 0.445 nan 8.250 nan 0.000 0.492 399 S N -0.021 115.757 115.700 0.130 0.000 2.569 399 S HA -0.058 4.412 4.470 0.000 0.000 0.274 399 S C 1.316 175.964 174.600 0.079 0.000 1.353 399 S CA -0.472 57.776 58.200 0.080 0.000 1.023 399 S CB 0.318 63.549 63.200 0.052 0.000 0.876 399 S HN 0.540 nan 8.310 nan 0.000 0.540 400 L N 1.252 122.471 121.223 -0.008 0.000 2.042 400 L HA -0.067 4.273 4.340 0.000 0.000 0.210 400 L C 2.604 179.397 176.870 -0.129 0.000 1.076 400 L CA 2.327 57.111 54.840 -0.093 0.000 0.749 400 L CB -1.150 40.704 42.059 -0.342 0.000 0.893 400 L HN 1.014 nan 8.230 nan 0.000 0.432 401 E N -0.923 119.198 120.200 -0.132 0.000 2.204 401 E HA -0.205 4.145 4.350 0.000 0.000 0.195 401 E C 1.948 178.455 176.600 -0.156 0.000 0.990 401 E CA 1.251 57.554 56.400 -0.161 0.000 0.821 401 E CB -0.053 29.569 29.700 -0.129 0.000 0.750 401 E HN 0.628 nan 8.360 nan 0.000 0.477 402 L N -0.627 120.586 121.223 -0.017 0.000 2.463 402 L HA 0.026 4.367 4.340 0.000 0.000 0.219 402 L C 2.165 179.185 176.870 0.252 0.000 1.088 402 L CA 0.015 54.886 54.840 0.050 0.000 0.849 402 L CB -0.288 41.952 42.059 0.302 0.000 1.012 402 L HN 0.162 nan 8.230 nan 0.000 0.468 403 Y N 1.994 122.387 120.300 0.155 0.000 2.263 403 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 403 Y C 2.499 178.546 175.900 0.245 0.000 1.130 403 Y CA 1.230 59.499 58.100 0.282 0.000 1.179 403 Y CB -0.177 38.415 38.460 0.220 0.000 0.998 403 Y HN -0.012 nan 8.280 nan 0.000 0.532 404 R N -0.097 120.398 120.500 -0.009 0.000 2.090 404 R HA -0.100 4.240 4.340 0.000 0.000 0.228 404 R C 2.293 178.546 176.300 -0.078 0.000 1.110 404 R CA 1.491 57.546 56.100 -0.074 0.000 0.973 404 R CB -0.309 29.911 30.300 -0.133 0.000 0.869 404 R HN 0.442 nan 8.270 nan 0.000 0.440 405 Q N -0.524 119.154 119.800 -0.203 0.000 2.084 405 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 405 Q C 1.701 177.590 176.000 -0.184 0.000 0.978 405 Q CA 1.540 57.114 55.803 -0.381 0.000 0.844 405 Q CB -0.129 28.038 28.738 -0.951 0.000 0.898 405 Q HN 0.479 nan 8.270 nan 0.000 0.426 406 W N 0.341 121.722 121.300 0.135 0.000 2.388 406 W HA -0.139 4.521 4.660 0.000 0.000 0.294 406 W C 2.449 179.035 176.519 0.111 0.000 1.212 406 W CA 0.933 58.429 57.345 0.252 0.000 1.271 406 W CB -0.168 29.521 29.460 0.382 0.000 1.126 406 W HN 0.081 nan 8.180 nan 0.000 0.535 407 T N 0.004 114.674 114.554 0.192 0.000 2.708 407 T HA -0.197 4.153 4.350 0.000 0.000 0.266 407 T C 1.170 175.822 174.700 -0.080 0.000 1.037 407 T CA 1.761 63.851 62.100 -0.018 0.000 1.146 407 T CB -0.477 68.331 68.868 -0.099 0.000 0.865 407 T HN 0.020 nan 8.240 nan 0.000 0.435 408 D N 0.689 121.064 120.400 -0.041 0.000 2.182 408 D HA -0.047 4.593 4.640 0.000 0.000 0.201 408 D C 2.384 178.635 176.300 -0.082 0.000 0.986 408 D CA 0.928 54.887 54.000 -0.069 0.000 0.847 408 D CB -0.146 40.621 40.800 -0.055 0.000 0.942 408 D HN 0.336 nan 8.370 nan 0.000 0.467 409 R N -0.185 120.314 120.500 -0.001 0.000 2.062 409 R HA -0.054 4.286 4.340 0.000 0.000 0.229 409 R C 2.289 178.574 176.300 -0.025 0.000 1.128 409 R CA 0.518 56.653 56.100 0.058 0.000 0.960 409 R CB -0.234 30.196 30.300 0.217 0.000 0.855 409 R HN 0.122 nan 8.270 nan 0.000 0.432 410 I N 0.452 120.925 120.570 -0.161 0.000 2.286 410 I HA -0.204 3.966 4.170 0.000 0.000 0.245 410 I C 1.833 177.457 176.117 -0.822 0.000 1.104 410 I CA 1.399 62.294 61.300 -0.676 0.000 1.397 410 I CB -0.043 37.260 38.000 -1.162 0.000 1.072 410 I HN 0.077 nan 8.210 nan 0.000 0.417 411 M N 0.039 119.237 119.600 -0.670 0.000 2.106 411 M HA -0.246 4.234 4.480 0.000 0.000 0.259 411 M C 2.225 178.005 176.300 -0.867 0.000 1.068 411 M CA 1.544 56.356 55.300 -0.813 0.000 1.100 411 M CB -1.483 30.759 32.600 -0.597 0.000 1.351 411 M HN 0.368 nan 8.290 nan 0.000 0.404 412 E N -0.386 119.553 120.200 -0.435 0.000 2.150 412 E HA -0.200 4.150 4.350 0.000 0.000 0.193 412 E C 1.936 178.471 176.600 -0.108 0.000 0.985 412 E CA 0.901 57.176 56.400 -0.207 0.000 0.814 412 E CB 0.108 29.767 29.700 -0.069 0.000 0.752 412 E HN 0.596 nan 8.360 nan 0.000 0.466 413 E N -0.560 119.567 120.200 -0.122 0.000 2.072 413 E HA -0.148 4.202 4.350 0.000 0.000 0.190 413 E C 1.735 178.418 176.600 0.139 0.000 0.982 413 E CA 0.581 56.996 56.400 0.024 0.000 0.803 413 E CB 0.006 29.738 29.700 0.052 0.000 0.755 413 E HN 0.177 nan 8.360 nan 0.000 0.453 414 F N 0.114 119.950 119.950 -0.190 0.000 2.171 414 F HA -0.146 4.381 4.527 0.000 0.000 0.300 414 F C 1.976 177.789 175.800 0.022 0.000 1.090 414 F CA 0.791 58.703 58.000 -0.147 0.000 1.293 414 F CB -0.684 38.156 39.000 -0.268 0.000 1.013 414 F HN 0.117 nan 8.300 nan 0.000 0.486 415 F N 0.111 120.138 119.950 0.130 0.000 2.163 415 F HA -0.135 4.392 4.527 0.000 0.000 0.297 415 F C 2.571 178.372 175.800 0.002 0.000 1.094 415 F CA 0.899 58.915 58.000 0.026 0.000 1.290 415 F CB -1.592 37.407 39.000 -0.002 0.000 1.017 415 F HN 0.055 nan 8.300 nan 0.000 0.483 416 Q N 0.266 120.181 119.800 0.192 0.000 2.226 416 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 416 Q C 2.243 178.263 176.000 0.033 0.000 0.975 416 Q CA 1.602 57.462 55.803 0.095 0.000 0.866 416 Q CB -0.129 28.653 28.738 0.072 0.000 0.915 416 Q HN 0.563 nan 8.270 nan 0.000 0.440 417 Q N -1.013 118.798 119.800 0.018 0.000 2.123 417 Q HA -0.102 4.238 4.340 0.000 0.000 0.199 417 Q C 1.880 177.860 176.000 -0.034 0.000 0.966 417 Q CA 1.438 57.177 55.803 -0.107 0.000 0.845 417 Q CB -0.293 28.368 28.738 -0.128 0.000 0.907 417 Q HN 0.467 nan 8.270 nan 0.000 0.439 418 G N 0.629 109.456 108.800 0.044 0.000 2.418 418 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 418 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 418 G C 0.972 175.896 174.900 0.040 0.000 1.158 418 G CA 1.027 46.156 45.100 0.049 0.000 0.771 418 G HN 0.383 nan 8.290 nan 0.000 0.545 419 D N 0.499 120.923 120.400 0.039 0.000 2.178 419 D HA -0.027 4.613 4.640 0.000 0.000 0.202 419 D C 2.417 178.752 176.300 0.058 0.000 0.974 419 D CA 0.754 54.778 54.000 0.040 0.000 0.841 419 D CB -0.033 40.792 40.800 0.041 0.000 0.953 419 D HN 0.327 nan 8.370 nan 0.000 0.478 420 K N 0.400 120.835 120.400 0.058 0.000 2.186 420 K HA -0.014 4.306 4.320 0.000 0.000 0.202 420 K C 1.960 178.684 176.600 0.206 0.000 1.052 420 K CA 0.377 56.729 56.287 0.108 0.000 0.965 420 K CB 0.142 32.669 32.500 0.045 0.000 0.746 420 K HN 0.094 nan 8.250 nan 0.000 0.457 421 E N 0.830 121.157 120.200 0.212 0.000 2.150 421 E HA -0.106 4.244 4.350 0.000 0.000 0.193 421 E C 2.074 178.744 176.600 0.118 0.000 0.985 421 E CA 0.790 57.323 56.400 0.223 0.000 0.814 421 E CB 0.202 30.017 29.700 0.192 0.000 0.752 421 E HN 0.123 nan 8.360 nan 0.000 0.466 422 R N 0.409 120.963 120.500 0.090 0.000 2.075 422 R HA -0.140 4.200 4.340 0.000 0.000 0.232 422 R C 2.019 178.356 176.300 0.062 0.000 1.126 422 R CA 1.379 57.520 56.100 0.068 0.000 0.963 422 R CB 0.030 30.369 30.300 0.066 0.000 0.858 422 R HN 0.097 nan 8.270 nan 0.000 0.435 423 E N -0.084 120.157 120.200 0.068 0.000 2.049 423 E HA -0.194 4.156 4.350 0.000 0.000 0.198 423 E C 2.005 178.635 176.600 0.049 0.000 1.007 423 E CA 1.413 57.847 56.400 0.057 0.000 0.809 423 E CB 0.068 29.806 29.700 0.063 0.000 0.749 423 E HN 0.149 nan 8.360 nan 0.000 0.450 424 R N -0.748 119.788 120.500 0.060 0.000 2.241 424 R HA -0.045 4.295 4.340 0.000 0.000 0.224 424 R C 1.190 177.502 176.300 0.021 0.000 1.101 424 R CA 0.893 57.015 56.100 0.037 0.000 0.995 424 R CB -0.278 30.045 30.300 0.038 0.000 0.870 424 R HN 0.375 nan 8.270 nan 0.000 0.463 425 G N 1.529 110.347 108.800 0.030 0.000 2.221 425 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 425 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 425 G C 0.170 175.077 174.900 0.012 0.000 1.041 425 G CA 0.455 45.568 45.100 0.020 0.000 0.807 425 G HN 0.209 nan 8.290 nan 0.000 0.502 426 M N -0.610 119.000 119.600 0.016 0.000 2.283 426 M HA 0.451 4.931 4.480 0.000 0.000 0.314 426 M C 0.678 176.988 176.300 0.016 0.000 1.153 426 M CA -0.625 54.677 55.300 0.003 0.000 1.084 426 M CB 0.751 33.346 32.600 -0.007 0.000 1.468 426 M HN 0.205 nan 8.290 nan 0.000 0.474 427 E N 1.585 121.789 120.200 0.008 0.000 2.376 427 E HA 0.133 4.483 4.350 0.000 0.000 0.266 427 E C -0.952 175.660 176.600 0.020 0.000 1.009 427 E CA -0.165 56.241 56.400 0.011 0.000 0.902 427 E CB 0.513 30.214 29.700 0.003 0.000 0.972 427 E HN 0.267 nan 8.360 nan 0.000 0.439 428 I N 2.934 123.517 120.570 0.022 0.000 2.581 428 I HA 0.071 4.241 4.170 0.000 0.000 0.288 428 I C 0.104 176.224 176.117 0.005 0.000 1.047 428 I CA -0.234 61.080 61.300 0.022 0.000 1.374 428 I CB 1.227 39.239 38.000 0.020 0.000 1.423 428 I HN 0.399 nan 8.210 nan 0.000 0.549 429 S N 8.049 123.745 115.700 -0.008 0.000 2.409 429 S HA 0.192 4.662 4.470 0.000 0.000 0.308 429 S C -1.396 173.184 174.600 -0.033 0.000 1.080 429 S CA -1.041 57.138 58.200 -0.035 0.000 1.081 429 S CB 0.648 63.803 63.200 -0.075 0.000 1.009 429 S HN 0.454 nan 8.310 nan 0.000 0.502 430 P HA -0.284 nan 4.420 nan 0.000 0.229 430 P C 1.189 178.504 177.300 0.024 0.000 1.152 430 P CA 1.596 64.697 63.100 0.000 0.000 0.915 430 P CB 0.033 31.732 31.700 -0.002 0.000 0.784 431 M N -2.151 117.453 119.600 0.007 0.000 2.562 431 M HA -0.055 4.425 4.480 0.000 0.000 0.257 431 M C 0.779 177.170 176.300 0.153 0.000 1.099 431 M CA 1.091 56.433 55.300 0.069 0.000 1.099 431 M CB -0.116 32.498 32.600 0.023 0.000 1.427 431 M HN -0.041 nan 8.290 nan 0.000 0.489 432 C N 0.442 119.771 119.300 0.049 0.000 2.754 432 C HA 0.174 4.634 4.460 0.000 0.000 0.276 432 C C 0.676 175.776 174.990 0.183 0.000 1.264 432 C CA -0.527 58.569 59.018 0.130 0.000 1.700 432 C CB -1.167 26.534 27.740 -0.066 0.000 1.885 432 C HN 0.318 nan 8.230 nan 0.000 0.607 433 D N 1.943 122.389 120.400 0.076 0.000 2.396 433 D HA 0.045 4.685 4.640 0.000 0.000 0.225 433 D C 1.133 177.216 176.300 -0.363 0.000 1.121 433 D CA 0.022 53.960 54.000 -0.103 0.000 0.853 433 D CB 0.700 41.467 40.800 -0.054 0.000 1.043 433 D HN 0.485 nan 8.370 nan 0.000 0.500 434 K N 2.935 122.915 120.400 -0.700 0.000 2.555 434 K HA -0.099 4.222 4.320 0.000 0.000 0.193 434 K C 0.213 176.406 176.600 -0.679 0.000 1.032 434 K CA 0.884 56.488 56.287 -1.138 0.000 1.004 434 K CB -0.059 31.754 32.500 -1.145 0.000 0.804 434 K HN 0.494 nan 8.250 nan 0.000 0.496 435 H N -0.057 118.869 119.070 -0.240 0.000 2.648 435 H HA 0.086 4.642 4.556 0.000 0.000 0.265 435 H C 1.162 176.429 175.328 -0.102 0.000 0.961 435 H CA 0.955 56.917 56.048 -0.143 0.000 1.185 435 H CB 1.012 30.718 29.762 -0.093 0.000 1.449 435 H HN 0.439 nan 8.280 nan 0.000 0.523 436 T N -2.325 112.214 114.554 -0.025 0.000 2.989 436 T HA 0.342 4.692 4.350 0.000 0.000 0.250 436 T C 1.243 175.937 174.700 -0.009 0.000 0.981 436 T CA 0.081 62.179 62.100 -0.004 0.000 0.980 436 T CB -0.074 68.800 68.868 0.009 0.000 1.133 436 T HN 0.232 nan 8.240 nan 0.000 0.489 437 A N 2.408 125.213 122.820 -0.025 0.000 2.491 437 A HA 0.551 4.871 4.320 0.000 0.000 0.261 437 A C 0.599 178.225 177.584 0.070 0.000 1.101 437 A CA -0.244 51.820 52.037 0.046 0.000 0.772 437 A CB -0.144 18.940 19.000 0.140 0.000 1.043 437 A HN 0.432 nan 8.150 nan 0.000 0.501 438 S N 2.913 118.656 115.700 0.071 0.000 2.474 438 S HA 0.230 4.700 4.470 0.000 0.000 0.276 438 S C 1.169 175.829 174.600 0.099 0.000 1.227 438 S CA -0.536 57.708 58.200 0.074 0.000 1.050 438 S CB 0.488 63.720 63.200 0.054 0.000 0.939 438 S HN 0.631 nan 8.310 nan 0.000 0.490 439 V N 5.241 125.229 119.914 0.124 0.000 2.407 439 V HA -0.094 4.026 4.120 0.000 0.000 0.248 439 V C 2.217 178.324 176.094 0.021 0.000 1.055 439 V CA 1.980 64.340 62.300 0.100 0.000 1.049 439 V CB -0.874 31.027 31.823 0.131 0.000 0.662 439 V HN 0.769 nan 8.190 nan 0.000 0.455 440 E N 0.345 120.594 120.200 0.082 0.000 2.028 440 E HA -0.153 4.198 4.350 0.000 0.000 0.191 440 E C 2.234 178.858 176.600 0.040 0.000 0.988 440 E CA 1.088 57.560 56.400 0.120 0.000 0.799 440 E CB -0.330 29.477 29.700 0.178 0.000 0.755 440 E HN 0.493 nan 8.360 nan 0.000 0.447 441 K N 0.399 120.832 120.400 0.055 0.000 2.147 441 K HA -0.035 4.285 4.320 0.000 0.000 0.205 441 K C 2.277 178.908 176.600 0.053 0.000 1.049 441 K CA 1.210 57.533 56.287 0.060 0.000 0.936 441 K CB -0.141 32.392 32.500 0.055 0.000 0.722 441 K HN -0.013 nan 8.250 nan 0.000 0.446 442 S N 1.220 116.939 115.700 0.030 0.000 2.383 442 S HA -0.141 4.329 4.470 0.000 0.000 0.229 442 S C 1.853 176.475 174.600 0.036 0.000 1.030 442 S CA 1.141 59.360 58.200 0.031 0.000 1.002 442 S CB -0.089 63.121 63.200 0.016 0.000 0.829 442 S HN 0.284 nan 8.310 nan 0.000 0.467 443 Q N 0.540 120.292 119.800 -0.079 0.000 2.172 443 Q HA 0.075 4.415 4.340 0.000 0.000 0.200 443 Q C 2.428 178.504 176.000 0.127 0.000 0.964 443 Q CA 0.750 56.511 55.803 -0.070 0.000 0.855 443 Q CB -0.714 27.591 28.738 -0.722 0.000 0.918 443 Q HN 0.449 nan 8.270 nan 0.000 0.444 444 V N 0.342 120.324 119.914 0.113 0.000 2.358 444 V HA -0.147 3.973 4.120 0.000 0.000 0.246 444 V C 2.280 178.507 176.094 0.222 0.000 1.047 444 V CA 1.964 64.374 62.300 0.182 0.000 1.035 444 V CB -1.129 30.791 31.823 0.163 0.000 0.658 444 V HN 0.406 nan 8.190 nan 0.000 0.452 445 G N -0.913 108.027 108.800 0.234 0.000 2.408 445 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 445 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 445 G C 1.529 176.660 174.900 0.386 0.000 1.150 445 G CA 0.740 46.027 45.100 0.312 0.000 0.776 445 G HN 0.451 nan 8.290 nan 0.000 0.542 446 F N 1.489 121.532 119.950 0.154 0.000 2.216 446 F HA 0.045 4.572 4.527 0.000 0.000 0.300 446 F C 2.266 178.171 175.800 0.175 0.000 1.085 446 F CA 0.727 58.813 58.000 0.144 0.000 1.326 446 F CB -0.145 38.913 39.000 0.096 0.000 1.027 446 F HN 0.120 nan 8.300 nan 0.000 0.497 447 I N -0.439 120.191 120.570 0.099 0.000 2.406 447 I HA -0.189 3.981 4.170 0.000 0.000 0.249 447 I C 1.905 178.066 176.117 0.072 0.000 1.122 447 I CA 1.008 62.311 61.300 0.006 0.000 1.431 447 I CB -0.420 37.639 38.000 0.099 0.000 1.087 447 I HN -0.041 nan 8.210 nan 0.000 0.424 448 D N 0.130 120.607 120.400 0.129 0.000 2.103 448 D HA -0.138 4.502 4.640 0.000 0.000 0.199 448 D C 1.896 178.148 176.300 -0.080 0.000 0.978 448 D CA 1.679 55.681 54.000 0.005 0.000 0.829 448 D CB -0.077 40.727 40.800 0.006 0.000 0.981 448 D HN 0.306 nan 8.370 nan 0.000 0.464 449 Y N -0.465 119.892 120.300 0.095 0.000 2.503 449 Y HA 0.285 4.835 4.550 0.000 0.000 0.278 449 Y C 2.011 177.992 175.900 0.136 0.000 1.111 449 Y CA 0.213 58.383 58.100 0.117 0.000 1.270 449 Y CB 0.512 39.046 38.460 0.123 0.000 1.063 449 Y HN -0.056 nan 8.280 nan 0.000 0.548 450 I N -2.434 118.252 120.570 0.194 0.000 3.623 450 I HA -0.063 4.107 4.170 0.000 0.000 0.253 450 I C 1.762 177.851 176.117 -0.047 0.000 1.144 450 I CA 0.286 61.628 61.300 0.071 0.000 1.461 450 I CB -0.295 37.713 38.000 0.014 0.000 1.575 450 I HN -0.224 nan 8.210 nan 0.000 0.445 451 V N 0.903 120.668 119.914 -0.248 0.000 2.261 451 V HA -0.320 3.800 4.120 0.000 0.000 0.246 451 V C 2.453 178.632 176.094 0.141 0.000 1.047 451 V CA 2.522 64.749 62.300 -0.122 0.000 1.015 451 V CB -1.063 30.580 31.823 -0.300 0.000 0.642 451 V HN 0.457 nan 8.190 nan 0.000 0.446 452 H N 1.240 120.333 119.070 0.038 0.000 2.321 452 H HA -0.097 4.459 4.556 0.000 0.000 0.300 452 H C -0.145 175.237 175.328 0.090 0.000 1.087 452 H CA 2.264 58.361 56.048 0.082 0.000 1.319 452 H CB -1.094 28.683 29.762 0.025 0.000 1.379 452 H HN 0.339 nan 8.280 nan 0.000 0.501 453 P HA -0.174 nan 4.420 nan 0.000 0.216 453 P C 1.553 178.874 177.300 0.034 0.000 1.150 453 P CA 1.083 64.248 63.100 0.109 0.000 0.843 453 P CB -0.032 31.736 31.700 0.114 0.000 0.787 454 L N -1.542 119.695 121.223 0.024 0.000 1.973 454 L HA -0.024 4.316 4.340 0.000 0.000 0.208 454 L C 2.087 178.872 176.870 -0.141 0.000 1.073 454 L CA 1.773 56.554 54.840 -0.097 0.000 0.746 454 L CB -1.513 40.415 42.059 -0.218 0.000 0.891 454 L HN -0.075 nan 8.230 nan 0.000 0.433 455 W N 0.316 121.553 121.300 -0.106 0.000 2.468 455 W HA -0.144 4.516 4.660 0.000 0.000 0.262 455 W C 2.546 178.985 176.519 -0.134 0.000 1.241 455 W CA 1.228 58.509 57.345 -0.107 0.000 1.232 455 W CB -0.051 29.301 29.460 -0.180 0.000 1.124 455 W HN 0.382 nan 8.180 nan 0.000 0.597 456 E N -0.336 119.835 120.200 -0.049 0.000 2.051 456 E HA -0.148 4.202 4.350 0.000 0.000 0.189 456 E C 1.818 178.414 176.600 -0.007 0.000 0.979 456 E CA 1.737 58.069 56.400 -0.114 0.000 0.803 456 E CB -0.137 29.463 29.700 -0.167 0.000 0.761 456 E HN 0.074 nan 8.360 nan 0.000 0.451 457 T N 0.842 115.400 114.554 0.006 0.000 2.915 457 T HA -0.146 4.204 4.350 0.000 0.000 0.269 457 T C 1.237 175.956 174.700 0.033 0.000 1.071 457 T CA 0.934 63.039 62.100 0.009 0.000 1.132 457 T CB -0.305 68.565 68.868 0.003 0.000 0.878 457 T HN 0.425 nan 8.240 nan 0.000 0.479 458 W N 1.939 123.162 121.300 -0.128 0.000 2.443 458 W HA 0.078 4.738 4.660 -0.000 0.000 0.296 458 W C 2.380 178.865 176.519 -0.057 0.000 1.202 458 W CA 0.838 58.100 57.345 -0.138 0.000 1.312 458 W CB -0.401 28.882 29.460 -0.295 0.000 1.120 458 W HN 0.285 nan 8.180 nan 0.000 0.536 459 A N 0.479 123.369 122.820 0.116 0.000 1.972 459 A HA -0.249 4.071 4.320 0.000 0.000 0.219 459 A C 1.646 179.176 177.584 -0.089 0.000 1.169 459 A CA 2.203 54.249 52.037 0.015 0.000 0.635 459 A CB -1.038 18.005 19.000 0.071 0.000 0.810 459 A HN 0.278 nan 8.150 nan 0.000 0.446 460 D N -0.711 119.641 120.400 -0.079 0.000 2.144 460 D HA -0.101 4.539 4.640 0.000 0.000 0.200 460 D C 1.772 177.985 176.300 -0.146 0.000 0.978 460 D CA 0.964 54.911 54.000 -0.087 0.000 0.833 460 D CB -0.167 40.598 40.800 -0.058 0.000 0.961 460 D HN 0.296 nan 8.370 nan 0.000 0.470 461 L N 0.069 121.159 121.223 -0.223 0.000 2.093 461 L HA -0.062 4.279 4.340 0.000 0.000 0.208 461 L C 1.725 178.383 176.870 -0.352 0.000 1.085 461 L CA 1.307 55.965 54.840 -0.303 0.000 0.755 461 L CB 0.006 41.804 42.059 -0.435 0.000 0.904 461 L HN 0.117 nan 8.230 nan 0.000 0.435 462 V N -2.382 117.287 119.914 -0.408 0.000 3.276 462 V HA 0.213 4.333 4.120 0.000 0.000 0.319 462 V C 0.579 176.558 176.094 -0.192 0.000 1.427 462 V CA -0.400 61.697 62.300 -0.338 0.000 1.102 462 V CB -0.932 30.609 31.823 -0.469 0.000 1.020 462 V HN 0.541 nan 8.190 nan 0.000 0.456 463 Q N 2.126 121.836 119.800 -0.149 0.000 2.333 463 Q HA 0.160 4.500 4.340 0.000 0.000 0.299 463 Q C -1.758 174.195 176.000 -0.079 0.000 1.067 463 Q CA -0.349 55.398 55.803 -0.093 0.000 0.943 463 Q CB 0.192 28.887 28.738 -0.072 0.000 1.233 463 Q HN 0.440 nan 8.270 nan 0.000 0.401 464 P HA 0.119 nan 4.420 nan 0.000 0.259 464 P C -0.507 176.765 177.300 -0.046 0.000 1.530 464 P CA -0.167 62.904 63.100 -0.048 0.000 1.022 464 P CB 0.420 32.098 31.700 -0.037 0.000 1.514 465 D N 1.678 122.046 120.400 -0.053 0.000 2.133 465 D HA -0.152 4.488 4.640 0.000 0.000 0.195 465 D C 1.744 178.026 176.300 -0.029 0.000 0.997 465 D CA 1.773 55.751 54.000 -0.037 0.000 0.840 465 D CB -0.498 40.282 40.800 -0.034 0.000 0.947 465 D HN 0.243 nan 8.370 nan 0.000 0.452 466 A N 0.161 122.975 122.820 -0.011 0.000 2.307 466 A HA 0.012 4.332 4.320 0.000 0.000 0.218 466 A C 1.825 179.380 177.584 -0.049 0.000 1.228 466 A CA 0.084 52.123 52.037 0.004 0.000 0.857 466 A CB 0.065 19.183 19.000 0.198 0.000 0.897 466 A HN -0.054 nan 8.150 nan 0.000 0.495 467 Q N 1.614 121.387 119.800 -0.046 0.000 2.045 467 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 467 Q C 1.226 177.182 176.000 -0.073 0.000 0.991 467 Q CA 2.373 58.148 55.803 -0.047 0.000 0.851 467 Q CB -0.527 28.190 28.738 -0.034 0.000 0.911 467 Q HN 0.697 nan 8.270 nan 0.000 0.418 468 D N -0.341 120.007 120.400 -0.087 0.000 2.158 468 D HA -0.188 4.452 4.640 0.000 0.000 0.197 468 D C 2.038 178.242 176.300 -0.160 0.000 0.995 468 D CA 1.457 55.398 54.000 -0.099 0.000 0.846 468 D CB -0.103 40.643 40.800 -0.089 0.000 0.941 468 D HN 0.357 nan 8.370 nan 0.000 0.456 469 I N 0.392 120.804 120.570 -0.263 0.000 2.315 469 I HA -0.237 3.933 4.170 0.000 0.000 0.248 469 I C 2.375 178.298 176.117 -0.323 0.000 1.117 469 I CA 0.401 61.444 61.300 -0.427 0.000 1.404 469 I CB 0.031 37.605 38.000 -0.711 0.000 1.071 469 I HN -0.045 nan 8.210 nan 0.000 0.419 470 L N 0.364 121.469 121.223 -0.195 0.000 2.093 470 L HA -0.215 4.126 4.340 0.000 0.000 0.208 470 L C 1.892 178.734 176.870 -0.046 0.000 1.085 470 L CA 1.787 56.561 54.840 -0.111 0.000 0.755 470 L CB -0.585 41.446 42.059 -0.046 0.000 0.904 470 L HN 0.162 nan 8.230 nan 0.000 0.435 471 D N -1.193 119.179 120.400 -0.047 0.000 2.088 471 D HA -0.192 4.448 4.640 0.000 0.000 0.191 471 D C 2.093 178.383 176.300 -0.016 0.000 0.992 471 D CA 1.959 55.950 54.000 -0.016 0.000 0.831 471 D CB -0.282 40.505 40.800 -0.022 0.000 0.973 471 D HN 0.215 nan 8.370 nan 0.000 0.447 472 T N 0.903 115.428 114.554 -0.048 0.000 2.778 472 T HA -0.179 4.171 4.350 0.000 0.000 0.269 472 T C 1.752 176.427 174.700 -0.042 0.000 1.050 472 T CA 0.723 62.799 62.100 -0.039 0.000 1.137 472 T CB -0.311 68.523 68.868 -0.057 0.000 0.860 472 T HN 0.018 nan 8.240 nan 0.000 0.468 473 L N 1.436 122.606 121.223 -0.088 0.000 1.988 473 L HA 0.049 4.389 4.340 0.000 0.000 0.207 473 L C 2.323 179.217 176.870 0.041 0.000 1.071 473 L CA 1.875 56.667 54.840 -0.079 0.000 0.744 473 L CB -0.856 41.129 42.059 -0.123 0.000 0.893 473 L HN 0.173 nan 8.230 nan 0.000 0.433 474 E N -0.807 119.437 120.200 0.074 0.000 2.333 474 E HA -0.227 4.123 4.350 0.000 0.000 0.198 474 E C 1.315 177.968 176.600 0.089 0.000 1.007 474 E CA 1.198 57.648 56.400 0.083 0.000 0.845 474 E CB 0.135 29.881 29.700 0.076 0.000 0.766 474 E HN 0.639 nan 8.360 nan 0.000 0.507 475 D N -0.228 120.223 120.400 0.085 0.000 2.146 475 D HA -0.075 4.565 4.640 0.000 0.000 0.209 475 D C 1.647 178.055 176.300 0.179 0.000 0.973 475 D CA 0.618 54.681 54.000 0.106 0.000 0.860 475 D CB -0.132 40.709 40.800 0.069 0.000 1.015 475 D HN 0.023 nan 8.370 nan 0.000 0.465 476 N N 0.693 119.507 118.700 0.190 0.000 2.094 476 N HA -0.181 4.559 4.740 0.000 0.000 0.191 476 N C 1.676 177.478 175.510 0.488 0.000 1.023 476 N CA 0.603 53.859 53.050 0.343 0.000 0.857 476 N CB -0.186 38.517 38.487 0.360 0.000 1.013 476 N HN 0.065 nan 8.380 nan 0.000 0.426 477 R N 1.120 121.832 120.500 0.352 0.000 2.096 477 R HA -0.072 4.268 4.340 0.000 0.000 0.240 477 R C 0.890 177.374 176.300 0.307 0.000 1.139 477 R CA 1.406 57.706 56.100 0.332 0.000 0.952 477 R CB -0.408 30.005 30.300 0.188 0.000 0.854 477 R HN 0.268 nan 8.270 nan 0.000 0.436 478 N N -0.515 118.326 118.700 0.235 0.000 2.457 478 N HA -0.136 4.604 4.740 0.000 0.000 0.180 478 N C 1.181 176.806 175.510 0.193 0.000 1.050 478 N CA 0.745 53.902 53.050 0.178 0.000 0.906 478 N CB -0.423 38.138 38.487 0.124 0.000 0.968 478 N HN 0.343 nan 8.380 nan 0.000 0.445 479 W N 0.359 121.701 121.300 0.069 0.000 2.436 479 W HA -0.053 4.607 4.660 0.000 0.000 0.284 479 W C 1.411 177.895 176.519 -0.060 0.000 1.225 479 W CA 0.871 58.204 57.345 -0.019 0.000 1.271 479 W CB -0.320 29.094 29.460 -0.077 0.000 1.114 479 W HN -0.019 nan 8.180 nan 0.000 0.559 480 Y N 0.324 120.739 120.300 0.191 0.000 2.395 480 Y HA -0.138 4.412 4.550 0.000 0.000 0.293 480 Y C 2.569 178.436 175.900 -0.055 0.000 1.123 480 Y CA 1.943 60.060 58.100 0.029 0.000 1.227 480 Y CB -0.932 37.655 38.460 0.211 0.000 1.012 480 Y HN 0.026 nan 8.280 nan 0.000 0.552 481 Q N 0.325 120.210 119.800 0.142 0.000 2.079 481 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 481 Q C 2.388 178.375 176.000 -0.020 0.000 0.974 481 Q CA 2.138 57.986 55.803 0.074 0.000 0.840 481 Q CB -0.440 28.348 28.738 0.084 0.000 0.898 481 Q HN 0.375 nan 8.270 nan 0.000 0.430 482 S N -0.888 114.756 115.700 -0.094 0.000 2.423 482 S HA -0.074 4.396 4.470 0.000 0.000 0.231 482 S C 1.468 175.922 174.600 -0.244 0.000 1.014 482 S CA 0.840 58.943 58.200 -0.161 0.000 0.965 482 S CB -0.184 62.904 63.200 -0.187 0.000 0.785 482 S HN 0.333 nan 8.310 nan 0.000 0.495 483 M N 1.771 121.160 119.600 -0.352 0.000 2.704 483 M HA 0.439 4.919 4.480 0.000 0.000 0.215 483 M C -0.412 175.800 176.300 -0.147 0.000 1.156 483 M CA -0.037 55.052 55.300 -0.351 0.000 1.002 483 M CB -1.207 31.063 32.600 -0.550 0.000 1.781 483 M HN 0.393 nan 8.290 nan 0.000 0.486 484 I N 0.126 120.641 120.570 -0.091 0.000 2.466 484 I HA 0.343 4.513 4.170 0.000 0.000 0.289 484 I C -1.725 174.371 176.117 -0.035 0.000 1.026 484 I CA -1.935 59.343 61.300 -0.036 0.000 1.078 484 I CB 1.483 39.482 38.000 -0.001 0.000 1.249 484 I HN 0.019 nan 8.210 nan 0.000 0.429 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 485 P CB 0.000 31.692 31.700 -0.013 0.000 0.726