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 2oid_1_A DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISVGGNKXG EGGFGVVYKG YVNNTTVAVK DATA SEQUENCE KXXXXXXXXX XXXXXXXXXE IKVMAKCQHE NLVELLGFSX XXXXXCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASEXXXXXV MXXRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMT 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 164 R HA 0.000 nan 4.340 nan 0.000 0.208 164 R C 0.000 176.101 176.300 -0.332 0.000 0.893 164 R CA 0.000 55.810 56.100 -0.483 0.000 0.921 164 R CB 0.000 29.880 30.300 -0.701 0.000 0.687 165 F N 1.807 121.696 119.950 -0.102 0.000 2.361 165 F HA 0.365 4.928 4.527 0.061 0.000 0.364 165 F C 0.033 175.624 175.800 -0.350 0.000 1.117 165 F CA -0.872 56.981 58.000 -0.245 0.000 1.071 165 F CB 1.362 40.164 39.000 -0.330 0.000 1.188 165 F HN 0.285 nan 8.300 nan 0.000 0.464 166 H N 2.388 121.346 119.070 -0.187 0.000 2.975 166 H HA 0.144 4.735 4.556 0.058 0.000 0.303 166 H C -0.293 174.745 175.328 -0.484 0.000 1.023 166 H CA -0.195 55.650 56.048 -0.338 0.000 1.473 166 H CB 0.677 30.204 29.762 -0.390 0.000 1.498 166 H HN 0.463 nan 8.280 nan 0.000 0.549 167 S N 6.121 121.328 115.700 -0.823 0.000 2.448 167 S HA 0.177 4.683 4.470 0.059 0.000 0.279 167 S C -0.539 173.748 174.600 -0.522 0.000 1.195 167 S CA -0.435 57.514 58.200 -0.418 0.000 1.051 167 S CB -0.193 62.950 63.200 -0.096 0.000 0.948 167 S HN 0.411 nan 8.310 nan 0.000 0.493 168 F N 1.676 121.556 119.950 -0.117 0.000 2.399 168 F HA 0.405 4.970 4.527 0.063 0.000 0.334 168 F C 1.048 176.830 175.800 -0.029 0.000 1.097 168 F CA -0.433 57.531 58.000 -0.061 0.000 1.076 168 F CB 1.375 40.377 39.000 0.004 0.000 1.162 168 F HN 0.424 nan 8.300 nan 0.000 0.495 169 S N 2.886 118.625 115.700 0.065 0.000 2.584 169 S HA 0.130 4.636 4.470 0.059 0.000 0.273 169 S C 1.074 175.672 174.600 -0.003 0.000 1.311 169 S CA -0.537 57.654 58.200 -0.015 0.000 1.034 169 S CB 0.257 63.313 63.200 -0.241 0.000 0.939 169 S HN 0.617 nan 8.310 nan 0.000 0.513 170 F N 4.571 124.524 119.950 0.006 0.000 2.154 170 F HA -0.210 4.347 4.527 0.051 0.000 0.301 170 F C 1.739 177.565 175.800 0.044 0.000 1.087 170 F CA 2.233 60.277 58.000 0.073 0.000 1.274 170 F CB -0.387 38.695 39.000 0.136 0.000 1.009 170 F HN 0.930 nan 8.300 nan 0.000 0.485 171 Y N 0.899 121.271 120.300 0.121 0.000 2.421 171 Y HA -0.078 4.506 4.550 0.057 0.000 0.292 171 Y C 2.000 177.846 175.900 -0.089 0.000 1.136 171 Y CA 0.924 59.020 58.100 -0.007 0.000 1.255 171 Y CB -1.537 36.967 38.460 0.073 0.000 0.991 171 Y HN 0.372 nan 8.280 nan 0.000 0.552 172 E N 0.359 120.256 120.200 -0.506 0.000 2.086 172 E HA -0.100 4.286 4.350 0.059 0.000 0.190 172 E C 1.818 178.279 176.600 -0.231 0.000 0.975 172 E CA 0.762 57.008 56.400 -0.258 0.000 0.813 172 E CB -0.525 29.041 29.700 -0.223 0.000 0.768 172 E HN 0.325 nan 8.360 nan 0.000 0.457 173 L N 1.986 123.025 121.223 -0.307 0.000 2.043 173 L HA -0.161 4.215 4.340 0.059 0.000 0.212 173 L C 2.491 178.972 176.870 -0.648 0.000 1.075 173 L CA 1.737 56.337 54.840 -0.399 0.000 0.752 173 L CB -1.262 40.611 42.059 -0.311 0.000 0.891 173 L HN 0.202 nan 8.230 nan 0.000 0.432 174 K N -0.262 119.626 120.400 -0.853 0.000 2.026 174 K HA -0.165 4.191 4.320 0.059 0.000 0.208 174 K C 1.776 177.889 176.600 -0.812 0.000 1.048 174 K CA 1.462 56.964 56.287 -1.309 0.000 0.929 174 K CB 0.126 32.140 32.500 -0.809 0.000 0.713 174 K HN 0.341 nan 8.250 nan 0.000 0.439 175 N N 0.632 119.076 118.700 -0.426 0.000 2.300 175 N HA -0.117 4.658 4.740 0.059 0.000 0.179 175 N C 1.828 177.217 175.510 -0.201 0.000 1.016 175 N CA 1.337 54.240 53.050 -0.245 0.000 0.876 175 N CB -0.275 38.151 38.487 -0.100 0.000 0.979 175 N HN 0.231 nan 8.380 nan 0.000 0.432 176 V N -0.373 119.412 119.914 -0.215 0.000 2.515 176 V HA -0.066 4.090 4.120 0.059 0.000 0.250 176 V C 1.737 177.753 176.094 -0.129 0.000 1.058 176 V CA 1.922 64.143 62.300 -0.131 0.000 1.064 176 V CB -1.576 30.158 31.823 -0.148 0.000 0.675 176 V HN 0.321 nan 8.190 nan 0.000 0.461 177 T N -1.761 112.629 114.554 -0.274 0.000 3.278 177 T HA 0.204 4.589 4.350 0.059 0.000 0.251 177 T C 0.820 175.393 174.700 -0.210 0.000 1.039 177 T CA 0.323 62.280 62.100 -0.239 0.000 0.935 177 T CB -1.149 67.509 68.868 -0.351 0.000 1.034 177 T HN 0.664 nan 8.240 nan 0.000 0.575 178 N N 3.025 121.631 118.700 -0.157 0.000 2.705 178 N HA -0.282 4.493 4.740 0.059 0.000 0.255 178 N C -0.087 175.311 175.510 -0.187 0.000 1.008 178 N CA 0.906 53.882 53.050 -0.123 0.000 0.742 178 N CB -2.206 36.260 38.487 -0.036 0.000 0.906 178 N HN 0.684 nan 8.380 nan 0.000 0.541 179 N N 0.527 119.031 118.700 -0.326 0.000 2.696 179 N HA -0.259 4.517 4.740 0.059 0.000 0.256 179 N C -0.659 174.657 175.510 -0.324 0.000 1.031 179 N CA 1.232 54.055 53.050 -0.379 0.000 0.730 179 N CB -1.462 36.923 38.487 -0.169 0.000 0.894 179 N HN 0.584 nan 8.380 nan 0.000 0.544 180 F N -1.764 117.975 119.950 -0.352 0.000 3.090 180 F HA -0.264 4.291 4.527 0.048 0.000 0.282 180 F C 0.794 176.349 175.800 -0.409 0.000 0.923 180 F CA 0.803 58.410 58.000 -0.656 0.000 0.977 180 F CB -1.182 37.492 39.000 -0.544 0.000 0.954 180 F HN 0.244 nan 8.300 nan 0.000 0.695 181 D N 1.926 122.273 120.400 -0.088 0.000 2.433 181 D HA -0.044 4.632 4.640 0.059 0.000 0.274 181 D C 1.097 177.535 176.300 0.231 0.000 1.344 181 D CA 0.597 54.633 54.000 0.060 0.000 0.989 181 D CB 0.518 41.347 40.800 0.047 0.000 1.116 181 D HN 0.503 nan 8.370 nan 0.000 0.533 182 E N 2.187 122.553 120.200 0.277 0.000 2.511 182 E HA -0.009 4.376 4.350 0.059 0.000 0.196 182 E C 0.303 177.029 176.600 0.209 0.000 1.066 182 E CA 0.151 56.780 56.400 0.382 0.000 0.871 182 E CB 0.253 30.125 29.700 0.288 0.000 0.863 182 E HN 0.367 nan 8.360 nan 0.000 0.520 183 R N 1.300 121.895 120.500 0.158 0.000 2.590 183 R HA 0.112 4.487 4.340 0.059 0.000 0.274 183 R C -2.347 174.014 176.300 0.102 0.000 1.061 183 R CA -1.633 54.531 56.100 0.107 0.000 1.081 183 R CB 0.017 30.368 30.300 0.084 0.000 0.984 183 R HN -0.087 nan 8.270 nan 0.000 0.448 184 P HA -0.107 nan 4.420 nan 0.000 0.266 184 P C 0.286 177.628 177.300 0.071 0.000 1.186 184 P CA 0.570 63.707 63.100 0.063 0.000 0.767 184 P CB 0.421 32.151 31.700 0.050 0.000 0.820 185 I N 1.370 121.984 120.570 0.074 0.000 2.614 185 I HA -0.222 3.984 4.170 0.059 0.000 0.258 185 I C 2.056 178.214 176.117 0.069 0.000 1.189 185 I CA 1.622 62.970 61.300 0.080 0.000 1.462 185 I CB -0.658 37.393 38.000 0.085 0.000 1.092 185 I HN 0.364 nan 8.210 nan 0.000 0.442 186 S N -0.368 115.369 115.700 0.061 0.000 2.507 186 S HA -0.042 4.463 4.470 0.059 0.000 0.235 186 S C 1.657 176.285 174.600 0.046 0.000 0.988 186 S CA 0.609 58.841 58.200 0.052 0.000 0.944 186 S CB -0.131 63.097 63.200 0.047 0.000 0.762 186 S HN 0.319 nan 8.310 nan 0.000 0.526 187 V N 0.418 120.360 119.914 0.048 0.000 3.578 187 V HA 0.528 4.684 4.120 0.059 0.000 0.290 187 V C 1.313 177.432 176.094 0.041 0.000 1.376 187 V CA 0.690 63.015 62.300 0.042 0.000 1.083 187 V CB -0.009 31.839 31.823 0.042 0.000 0.911 187 V HN 0.761 nan 8.190 nan 0.000 0.433 188 G N -0.848 107.981 108.800 0.048 0.000 2.184 188 G HA2 -0.115 3.881 3.960 0.059 0.000 0.206 188 G HA3 -0.115 3.881 3.960 0.059 0.000 0.206 188 G C 0.523 175.457 174.900 0.056 0.000 0.995 188 G CA 0.110 45.237 45.100 0.044 0.000 0.651 188 G HN 0.974 nan 8.290 nan 0.000 0.511 189 G N -0.700 108.143 108.800 0.072 0.000 2.782 189 G HA2 0.537 4.532 3.960 0.059 0.000 0.201 189 G HA3 0.537 4.532 3.960 0.059 0.000 0.201 189 G C 0.577 175.547 174.900 0.116 0.000 1.374 189 G CA 0.352 45.506 45.100 0.090 0.000 1.039 189 G HN 0.149 nan 8.290 nan 0.000 0.576 190 N N -0.984 117.809 118.700 0.156 0.000 2.166 190 N HA 0.070 4.845 4.740 0.059 0.000 0.213 190 N C 0.706 176.363 175.510 0.245 0.000 1.222 190 N CA -0.205 52.958 53.050 0.187 0.000 0.900 190 N CB 1.152 39.749 38.487 0.182 0.000 1.055 190 N HN 0.339 nan 8.380 nan 0.000 0.515 194 E N 0.308 120.460 120.200 -0.080 0.000 2.363 194 E HA 0.705 5.091 4.350 0.059 0.000 0.281 194 E C -0.231 176.349 176.600 -0.034 0.000 0.953 194 E CA -0.942 55.414 56.400 -0.072 0.000 0.778 194 E CB 1.851 31.508 29.700 -0.072 0.000 1.220 194 E HN 1.155 nan 8.360 nan 0.000 0.431 195 G N 0.202 108.994 108.800 -0.013 0.000 3.086 195 G HA2 0.576 4.571 3.960 0.059 0.000 0.282 195 G HA3 0.576 4.571 3.960 0.059 0.000 0.282 195 G C -0.266 174.650 174.900 0.027 0.000 1.343 195 G CA -0.656 44.441 45.100 -0.005 0.000 0.895 195 G HN 0.545 nan 8.290 nan 0.000 0.557 196 G N -0.691 108.111 108.800 0.003 0.000 3.401 196 G HA2 0.467 4.463 3.960 0.059 0.000 0.251 196 G HA3 0.467 4.463 3.960 0.059 0.000 0.251 196 G C -0.228 174.762 174.900 0.150 0.000 0.960 196 G CA -0.074 45.041 45.100 0.026 0.000 1.900 196 G HN 0.409 nan 8.290 nan 0.000 0.645 197 F N -1.372 118.570 119.950 -0.013 0.000 3.136 197 F HA 0.225 4.786 4.527 0.056 0.000 0.417 197 F C 0.907 176.707 175.800 -0.001 0.000 1.037 197 F CA -0.082 57.914 58.000 -0.006 0.000 0.808 197 F CB 0.738 39.736 39.000 -0.005 0.000 1.633 197 F HN 0.598 nan 8.300 nan 0.000 0.505 198 G N 0.800 109.694 108.800 0.156 0.000 2.341 198 G HA2 0.390 4.386 3.960 0.059 0.000 0.293 198 G HA3 0.390 4.386 3.960 0.059 0.000 0.293 198 G C -2.172 172.741 174.900 0.022 0.000 1.298 198 G CA -0.589 44.554 45.100 0.071 0.000 0.868 198 G HN -0.046 nan 8.290 nan 0.000 0.540 199 V N -0.291 119.612 119.914 -0.018 0.000 2.513 199 V HA 0.686 4.842 4.120 0.059 0.000 0.299 199 V C 0.056 175.996 176.094 -0.256 0.000 1.035 199 V CA -0.825 61.366 62.300 -0.182 0.000 0.889 199 V CB 1.598 33.259 31.823 -0.269 0.000 0.988 199 V HN 0.717 nan 8.190 nan 0.000 0.440 200 V N 5.012 124.731 119.914 -0.326 0.000 2.347 200 V HA 0.484 4.640 4.120 0.059 0.000 0.280 200 V C -0.985 174.940 176.094 -0.282 0.000 1.021 200 V CA -0.498 61.699 62.300 -0.171 0.000 0.847 200 V CB 0.988 32.789 31.823 -0.035 0.000 0.990 200 V HN 0.759 nan 8.190 nan 0.000 0.444 201 Y N 2.661 123.007 120.300 0.077 0.000 2.468 201 Y HA 0.486 5.056 4.550 0.034 0.000 0.342 201 Y C 0.347 176.216 175.900 -0.052 0.000 1.021 201 Y CA -1.000 57.126 58.100 0.043 0.000 1.079 201 Y CB 1.509 40.023 38.460 0.090 0.000 1.226 201 Y HN 0.431 nan 8.280 nan 0.000 0.460 202 K N 1.393 121.803 120.400 0.016 0.000 2.322 202 K HA 0.509 4.864 4.320 0.059 0.000 0.283 202 K C -0.093 176.295 176.600 -0.353 0.000 1.042 202 K CA -0.112 55.977 56.287 -0.330 0.000 0.958 202 K CB 0.328 32.579 32.500 -0.415 0.000 0.984 202 K HN 0.969 nan 8.250 nan 0.000 0.473 203 G N 2.706 111.201 108.800 -0.508 0.000 2.481 203 G HA2 0.455 4.450 3.960 0.059 0.000 0.315 203 G HA3 0.455 4.450 3.960 0.059 0.000 0.315 203 G C -1.775 172.749 174.900 -0.627 0.000 1.231 203 G CA -0.590 44.263 45.100 -0.411 0.000 0.968 203 G HN 0.542 nan 8.290 nan 0.000 0.482 204 Y N 0.742 120.965 120.300 -0.129 0.000 2.447 204 Y HA 0.453 5.037 4.550 0.056 0.000 0.325 204 Y C -0.147 175.710 175.900 -0.071 0.000 0.976 204 Y CA -0.762 57.280 58.100 -0.097 0.000 1.280 204 Y CB 2.260 40.670 38.460 -0.084 0.000 1.104 204 Y HN 0.250 nan 8.280 nan 0.000 0.486 205 V N 4.842 124.782 119.914 0.042 0.000 2.350 205 V HA 0.261 4.416 4.120 0.059 0.000 0.285 205 V C 0.394 176.519 176.094 0.051 0.000 1.014 205 V CA -0.685 61.643 62.300 0.047 0.000 0.831 205 V CB 0.705 32.557 31.823 0.048 0.000 1.000 205 V HN 1.011 nan 8.190 nan 0.000 0.433 206 N N 4.352 123.080 118.700 0.046 0.000 1.911 206 N HA -0.286 4.489 4.740 0.059 0.000 0.160 206 N C 0.657 176.193 175.510 0.043 0.000 0.585 206 N CA 2.539 55.607 53.050 0.030 0.000 1.293 206 N CB -0.467 38.027 38.487 0.011 0.000 1.355 206 N HN 0.827 nan 8.380 nan 0.000 0.425 207 N N -0.353 118.370 118.700 0.038 0.000 2.235 207 N HA 0.206 4.981 4.740 0.059 0.000 0.231 207 N C -1.135 174.409 175.510 0.056 0.000 1.177 207 N CA 0.135 53.218 53.050 0.054 0.000 0.874 207 N CB 1.014 39.523 38.487 0.037 0.000 1.097 207 N HN 0.194 nan 8.380 nan 0.000 0.518 208 T N 1.088 115.666 114.554 0.040 0.000 3.005 208 T HA 0.169 4.554 4.350 0.059 0.000 0.323 208 T C 0.005 174.692 174.700 -0.022 0.000 1.131 208 T CA -0.348 61.766 62.100 0.022 0.000 0.977 208 T CB 0.099 68.981 68.868 0.023 0.000 1.055 208 T HN 0.051 nan 8.240 nan 0.000 0.562 209 T N 4.224 118.746 114.554 -0.054 0.000 2.792 209 T HA 0.261 4.646 4.350 0.059 0.000 0.286 209 T C 0.880 175.483 174.700 -0.161 0.000 0.970 209 T CA -0.344 61.605 62.100 -0.252 0.000 1.187 209 T CB -0.161 68.533 68.868 -0.290 0.000 0.915 209 T HN 0.502 nan 8.240 nan 0.000 0.529 210 V N 0.242 120.016 119.914 -0.234 0.000 3.229 210 V HA 1.034 5.189 4.120 0.059 0.000 0.310 210 V C -0.318 175.741 176.094 -0.059 0.000 1.206 210 V CA -1.652 60.609 62.300 -0.065 0.000 1.051 210 V CB 1.717 33.483 31.823 -0.095 0.000 1.183 210 V HN 0.927 nan 8.190 nan 0.000 0.466 211 A N 0.469 123.354 122.820 0.108 0.000 2.353 211 A HA 0.815 5.170 4.320 0.059 0.000 0.299 211 A C -0.953 176.723 177.584 0.154 0.000 1.089 211 A CA -0.527 51.623 52.037 0.187 0.000 0.736 211 A CB 1.418 20.626 19.000 0.346 0.000 1.195 211 A HN 1.347 nan 8.150 nan 0.000 0.447 212 V N 2.170 122.163 119.914 0.131 0.000 2.448 212 V HA 0.610 4.766 4.120 0.059 0.000 0.295 212 V C 0.093 176.317 176.094 0.217 0.000 1.025 212 V CA -0.635 61.747 62.300 0.136 0.000 0.859 212 V CB 1.308 33.173 31.823 0.070 0.000 0.988 212 V HN 0.962 nan 8.190 nan 0.000 0.431 213 K N 2.776 123.296 120.400 0.200 0.000 2.395 213 K HA 0.743 5.099 4.320 0.059 0.000 0.245 213 K C -0.908 175.785 176.600 0.155 0.000 1.017 213 K CA -0.939 55.458 56.287 0.184 0.000 0.852 213 K CB 2.225 34.851 32.500 0.210 0.000 1.311 213 K HN 0.584 nan 8.250 nan 0.000 0.452 234 I N 2.937 123.529 120.570 0.036 0.000 2.361 234 I HA -0.196 4.010 4.170 0.059 0.000 0.251 234 I C 2.601 178.795 176.117 0.127 0.000 1.133 234 I CA 1.724 63.043 61.300 0.032 0.000 1.413 234 I CB -0.202 37.813 38.000 0.025 0.000 1.073 234 I HN 0.151 nan 8.210 nan 0.000 0.424 235 K N 0.896 121.363 120.400 0.111 0.000 2.283 235 K HA -0.101 4.255 4.320 0.059 0.000 0.202 235 K C 1.861 178.501 176.600 0.067 0.000 1.048 235 K CA 1.064 57.423 56.287 0.120 0.000 0.948 235 K CB 0.002 32.555 32.500 0.088 0.000 0.742 235 K HN 0.102 nan 8.250 nan 0.000 0.458 236 V N 1.719 121.629 119.914 -0.006 0.000 2.323 236 V HA -0.200 3.956 4.120 0.059 0.000 0.244 236 V C 2.453 178.473 176.094 -0.123 0.000 1.041 236 V CA 1.570 63.783 62.300 -0.146 0.000 1.025 236 V CB -0.282 31.431 31.823 -0.183 0.000 0.656 236 V HN 0.410 nan 8.190 nan 0.000 0.451 237 M N -0.277 119.283 119.600 -0.068 0.000 2.296 237 M HA -0.087 4.429 4.480 0.059 0.000 0.265 237 M C 2.253 178.690 176.300 0.229 0.000 1.064 237 M CA 1.907 57.190 55.300 -0.028 0.000 1.109 237 M CB -1.040 31.536 32.600 -0.040 0.000 1.396 237 M HN 0.420 nan 8.290 nan 0.000 0.430 238 A N 0.193 123.200 122.820 0.310 0.000 2.016 238 A HA -0.104 4.251 4.320 0.059 0.000 0.217 238 A C 2.291 179.962 177.584 0.145 0.000 1.162 238 A CA 1.253 53.486 52.037 0.326 0.000 0.662 238 A CB -0.342 18.861 19.000 0.339 0.000 0.812 238 A HN 0.461 nan 8.150 nan 0.000 0.450 239 K N -1.346 119.132 120.400 0.129 0.000 2.323 239 K HA 0.056 4.412 4.320 0.059 0.000 0.197 239 K C -0.626 176.102 176.600 0.213 0.000 1.043 239 K CA 0.546 56.919 56.287 0.143 0.000 0.997 239 K CB 0.031 32.625 32.500 0.156 0.000 0.807 239 K HN 0.396 nan 8.250 nan 0.000 0.497 240 C N 2.465 121.879 119.300 0.190 0.000 2.242 240 C HA 0.416 4.912 4.460 0.059 0.000 0.317 240 C C -0.893 174.205 174.990 0.180 0.000 1.087 240 C CA -0.820 58.410 59.018 0.353 0.000 1.535 240 C CB -0.021 27.869 27.740 0.250 0.000 1.893 240 C HN 0.354 nan 8.230 nan 0.000 0.426 241 Q N 2.623 122.507 119.800 0.141 0.000 2.316 241 Q HA 0.535 4.910 4.340 0.059 0.000 0.264 241 Q C -0.545 175.237 176.000 -0.363 0.000 0.987 241 Q CA -0.225 55.541 55.803 -0.062 0.000 0.852 241 Q CB 2.191 30.928 28.738 -0.002 0.000 1.287 241 Q HN 0.814 nan 8.270 nan 0.000 0.448 242 H N 1.151 119.934 119.070 -0.480 0.000 3.094 242 H HA 0.002 4.594 4.556 0.059 0.000 0.346 242 H C 0.006 175.162 175.328 -0.287 0.000 1.238 242 H CA -0.126 55.557 56.048 -0.608 0.000 1.209 242 H CB 1.644 30.723 29.762 -1.138 0.000 1.911 242 H HN 0.904 nan 8.280 nan 0.000 0.540 243 E N 1.885 121.691 120.200 -0.657 0.000 2.204 243 E HA -0.163 4.223 4.350 0.059 0.000 0.195 243 E C -0.153 176.385 176.600 -0.104 0.000 0.990 243 E CA 1.475 57.682 56.400 -0.322 0.000 0.821 243 E CB -0.083 29.415 29.700 -0.337 0.000 0.750 243 E HN 0.451 nan 8.360 nan 0.000 0.477 244 N N 0.100 118.865 118.700 0.109 0.000 2.295 244 N HA 0.180 4.956 4.740 0.059 0.000 0.221 244 N C -1.314 174.285 175.510 0.148 0.000 1.129 244 N CA -0.152 52.996 53.050 0.163 0.000 0.836 244 N CB 0.466 39.065 38.487 0.186 0.000 1.040 244 N HN 0.007 nan 8.380 nan 0.000 0.494 245 L N 0.637 121.941 121.223 0.134 0.000 2.410 245 L HA 0.355 4.730 4.340 0.059 0.000 0.270 245 L C -0.358 176.600 176.870 0.147 0.000 0.983 245 L CA -1.292 53.662 54.840 0.190 0.000 0.822 245 L CB 1.729 43.869 42.059 0.134 0.000 1.285 245 L HN -0.124 nan 8.230 nan 0.000 0.409 246 V N 2.921 122.961 119.914 0.211 0.000 2.673 246 V HA 0.168 4.323 4.120 0.059 0.000 0.303 246 V C 0.323 176.540 176.094 0.206 0.000 1.046 246 V CA -0.173 62.224 62.300 0.160 0.000 1.126 246 V CB 0.852 32.717 31.823 0.070 0.000 0.934 246 V HN 0.928 nan 8.190 nan 0.000 0.487 247 E N 4.597 124.913 120.200 0.193 0.000 2.229 247 E HA 0.326 4.712 4.350 0.059 0.000 0.283 247 E C -0.692 176.081 176.600 0.289 0.000 1.030 247 E CA -0.877 55.639 56.400 0.195 0.000 0.836 247 E CB 1.371 31.146 29.700 0.126 0.000 1.068 247 E HN 0.813 nan 8.360 nan 0.000 0.401 248 L N 5.909 127.247 121.223 0.190 0.000 2.361 248 L HA 0.119 4.495 4.340 0.059 0.000 0.278 248 L C 0.106 176.948 176.870 -0.046 0.000 1.113 248 L CA 0.547 55.285 54.840 -0.170 0.000 0.849 248 L CB 0.630 42.427 42.059 -0.436 0.000 1.155 248 L HN 0.818 nan 8.230 nan 0.000 0.452 249 L N 4.428 125.591 121.223 -0.100 0.000 2.221 249 L HA 0.460 4.836 4.340 0.059 0.000 0.202 249 L C 1.039 177.945 176.870 0.061 0.000 1.074 249 L CA 0.550 55.429 54.840 0.065 0.000 0.795 249 L CB -0.249 41.858 42.059 0.080 0.000 0.960 249 L HN 0.811 nan 8.230 nan 0.000 0.458 250 G N -0.852 107.875 108.800 -0.123 0.000 2.451 250 G HA2 0.462 4.458 3.960 0.059 0.000 0.292 250 G HA3 0.462 4.458 3.960 0.059 0.000 0.292 250 G C -1.777 173.030 174.900 -0.154 0.000 1.427 250 G CA -0.534 44.471 45.100 -0.158 0.000 0.792 250 G HN -0.000 nan 8.290 nan 0.000 0.498 251 F N -1.560 118.491 119.950 0.170 0.000 2.685 251 F HA 0.880 5.441 4.527 0.057 0.000 0.315 251 F C 0.020 175.923 175.800 0.172 0.000 1.126 251 F CA -1.217 56.828 58.000 0.074 0.000 0.950 251 F CB 1.320 40.304 39.000 -0.028 0.000 1.360 251 F HN 0.522 nan 8.300 nan 0.000 0.469 260 L N 2.265 123.545 121.223 0.096 0.000 2.543 260 L HA 0.731 5.107 4.340 0.059 0.000 0.265 260 L C -1.012 175.789 176.870 -0.114 0.000 0.945 260 L CA -0.484 54.336 54.840 -0.033 0.000 0.869 260 L CB 1.738 43.800 42.059 0.006 0.000 1.294 260 L HN 0.359 nan 8.230 nan 0.000 0.405 261 V N 2.102 121.834 119.914 -0.305 0.000 2.604 261 V HA 0.580 4.735 4.120 0.059 0.000 0.305 261 V C -1.164 174.685 176.094 -0.408 0.000 1.043 261 V CA -0.681 61.469 62.300 -0.251 0.000 0.888 261 V CB 2.010 33.673 31.823 -0.267 0.000 0.995 261 V HN 0.455 nan 8.190 nan 0.000 0.429 262 Y N 1.297 121.610 120.300 0.020 0.000 2.570 262 Y HA 0.588 5.173 4.550 0.057 0.000 0.345 262 Y C 0.200 176.135 175.900 0.058 0.000 1.014 262 Y CA -1.007 57.120 58.100 0.045 0.000 1.063 262 Y CB 1.961 40.455 38.460 0.057 0.000 1.272 262 Y HN 0.389 nan 8.280 nan 0.000 0.477 263 V N 2.448 122.511 119.914 0.249 0.000 2.673 263 V HA -0.164 3.991 4.120 0.059 0.000 0.303 263 V C -0.488 175.712 176.094 0.177 0.000 1.046 263 V CA 0.047 62.448 62.300 0.169 0.000 1.126 263 V CB -0.206 31.686 31.823 0.115 0.000 0.934 263 V HN 0.670 nan 8.190 nan 0.000 0.487 264 Y N 5.794 126.108 120.300 0.023 0.000 2.313 264 Y HA 0.478 5.063 4.550 0.058 0.000 0.332 264 Y C 0.110 175.990 175.900 -0.033 0.000 1.071 264 Y CA -0.942 57.152 58.100 -0.011 0.000 1.169 264 Y CB 1.095 39.524 38.460 -0.052 0.000 1.192 264 Y HN 0.487 nan 8.280 nan 0.000 0.487 265 M N 9.396 128.522 119.600 -0.791 0.000 2.055 265 M HA 0.247 4.763 4.480 0.059 0.000 0.346 265 M C -2.045 173.760 176.300 -0.825 0.000 1.074 265 M CA -2.787 52.150 55.300 -0.604 0.000 1.009 265 M CB 0.604 32.994 32.600 -0.350 0.000 1.423 265 M HN 0.523 nan 8.290 nan 0.000 0.410 266 P HA -0.124 nan 4.420 nan 0.000 0.216 266 P C 0.761 177.877 177.300 -0.308 0.000 1.150 266 P CA 1.415 64.279 63.100 -0.392 0.000 0.843 266 P CB 0.325 31.914 31.700 -0.185 0.000 0.787 267 N N -1.364 117.107 118.700 -0.381 0.000 2.270 267 N HA 0.120 4.896 4.740 0.059 0.000 0.198 267 N C 1.188 176.569 175.510 -0.215 0.000 1.117 267 N CA 0.960 53.792 53.050 -0.363 0.000 0.845 267 N CB 0.407 38.408 38.487 -0.809 0.000 0.980 267 N HN 0.104 nan 8.380 nan 0.000 0.486 268 G N 0.960 109.630 108.800 -0.216 0.000 2.528 268 G HA2 -0.294 3.702 3.960 0.059 0.000 0.262 268 G HA3 -0.294 3.702 3.960 0.059 0.000 0.262 268 G C -0.159 174.675 174.900 -0.110 0.000 1.200 268 G CA 0.125 45.142 45.100 -0.140 0.000 0.951 268 G HN 0.474 nan 8.290 nan 0.000 0.566 269 S N -0.591 115.072 115.700 -0.062 0.000 2.651 269 S HA 0.624 5.130 4.470 0.059 0.000 0.291 269 S C 1.255 175.851 174.600 -0.007 0.000 1.141 269 S CA 0.266 58.438 58.200 -0.047 0.000 1.027 269 S CB 1.909 65.081 63.200 -0.047 0.000 1.043 269 S HN 1.852 nan 8.310 nan 0.000 0.530 270 L N 1.407 122.630 121.223 -0.000 0.000 2.083 270 L HA 0.035 4.411 4.340 0.059 0.000 0.209 270 L C 2.046 178.938 176.870 0.036 0.000 1.083 270 L CA 1.633 56.491 54.840 0.030 0.000 0.752 270 L CB -1.061 41.011 42.059 0.022 0.000 0.899 270 L HN 0.869 nan 8.230 nan 0.000 0.433 271 L N -0.553 120.685 121.223 0.025 0.000 2.017 271 L HA -0.206 4.169 4.340 0.059 0.000 0.208 271 L C 1.985 178.879 176.870 0.040 0.000 1.073 271 L CA 2.018 56.882 54.840 0.041 0.000 0.745 271 L CB -0.821 41.262 42.059 0.039 0.000 0.894 271 L HN 0.288 nan 8.230 nan 0.000 0.432 272 D N -0.835 119.583 120.400 0.030 0.000 2.178 272 D HA -0.107 4.568 4.640 0.059 0.000 0.202 272 D C 2.237 178.567 176.300 0.050 0.000 0.974 272 D CA 0.706 54.727 54.000 0.034 0.000 0.841 272 D CB -0.090 40.723 40.800 0.021 0.000 0.953 272 D HN 0.296 nan 8.370 nan 0.000 0.478 273 R N 0.223 120.761 120.500 0.063 0.000 2.093 273 R HA 0.097 4.473 4.340 0.059 0.000 0.224 273 R C 2.511 178.853 176.300 0.070 0.000 1.101 273 R CA 0.125 56.279 56.100 0.090 0.000 0.979 273 R CB -0.753 29.635 30.300 0.147 0.000 0.877 273 R HN 0.288 nan 8.270 nan 0.000 0.441 274 L N 0.697 121.956 121.223 0.061 0.000 2.083 274 L HA -0.129 4.247 4.340 0.059 0.000 0.209 274 L C 2.050 178.950 176.870 0.050 0.000 1.083 274 L CA 1.260 56.132 54.840 0.055 0.000 0.752 274 L CB -0.323 41.769 42.059 0.054 0.000 0.899 274 L HN 0.082 nan 8.230 nan 0.000 0.433 275 S N -1.887 113.842 115.700 0.048 0.000 2.489 275 S HA -0.070 4.436 4.470 0.059 0.000 0.228 275 S C 1.088 175.713 174.600 0.041 0.000 0.995 275 S CA 0.487 58.712 58.200 0.043 0.000 0.934 275 S CB -0.310 62.914 63.200 0.041 0.000 0.771 275 S HN 0.542 nan 8.310 nan 0.000 0.522 276 C N 1.310 120.638 119.300 0.046 0.000 4.454 276 C HA -0.140 4.356 4.460 0.059 0.000 0.298 276 C C 0.390 175.406 174.990 0.043 0.000 1.384 276 C CA -0.916 58.129 59.018 0.046 0.000 2.002 276 C CB -2.801 24.962 27.740 0.039 0.000 1.249 276 C HN 0.582 nan 8.230 nan 0.000 0.783 277 L N 1.849 123.098 121.223 0.044 0.000 2.525 277 L HA 0.238 4.614 4.340 0.059 0.000 0.278 277 L C 1.104 177.998 176.870 0.040 0.000 1.218 277 L CA 1.705 56.568 54.840 0.038 0.000 0.878 277 L CB 0.239 42.319 42.059 0.035 0.000 1.127 277 L HN 0.490 nan 8.230 nan 0.000 0.492 278 D N 3.389 123.811 120.400 0.036 0.000 3.076 278 D HA -0.206 4.469 4.640 0.059 0.000 0.218 278 D C 0.940 177.264 176.300 0.039 0.000 1.156 278 D CA 1.273 55.295 54.000 0.037 0.000 0.921 278 D CB -1.466 39.358 40.800 0.040 0.000 1.113 278 D HN 1.222 nan 8.370 nan 0.000 0.418 279 G N -0.318 108.505 108.800 0.038 0.000 2.160 279 G HA2 -0.281 3.714 3.960 0.059 0.000 0.244 279 G HA3 -0.281 3.714 3.960 0.059 0.000 0.244 279 G C 0.456 175.382 174.900 0.044 0.000 1.022 279 G CA 0.976 46.098 45.100 0.037 0.000 0.741 279 G HN 0.968 nan 8.290 nan 0.000 0.508 280 T N -0.122 114.464 114.554 0.054 0.000 2.918 280 T HA 0.559 4.944 4.350 0.059 0.000 0.302 280 T C -1.594 173.140 174.700 0.056 0.000 1.045 280 T CA -0.914 61.228 62.100 0.069 0.000 1.114 280 T CB 1.769 70.696 68.868 0.097 0.000 0.965 280 T HN 0.230 nan 8.240 nan 0.000 0.540 281 P HA 0.247 nan 4.420 nan 0.000 0.268 281 P C -2.508 174.801 177.300 0.016 0.000 1.204 281 P CA -1.259 61.856 63.100 0.025 0.000 0.768 281 P CB -0.809 30.898 31.700 0.011 0.000 0.842 282 P HA 0.040 nan 4.420 nan 0.000 0.266 282 P C -0.080 177.214 177.300 -0.010 0.000 1.193 282 P CA 0.355 63.464 63.100 0.015 0.000 0.770 282 P CB 0.277 31.989 31.700 0.021 0.000 0.836 283 L N 1.789 123.007 121.223 -0.008 0.000 2.367 283 L HA 0.141 4.517 4.340 0.059 0.000 0.275 283 L C 1.185 178.057 176.870 0.003 0.000 1.129 283 L CA -0.260 54.550 54.840 -0.050 0.000 0.839 283 L CB 0.327 42.361 42.059 -0.042 0.000 1.133 283 L HN 0.474 nan 8.230 nan 0.000 0.453 284 S N 2.762 118.454 115.700 -0.013 0.000 2.584 284 S HA -0.057 4.449 4.470 0.059 0.000 0.270 284 S C 0.973 175.652 174.600 0.132 0.000 1.346 284 S CA -0.534 57.709 58.200 0.071 0.000 1.018 284 S CB 0.578 63.814 63.200 0.060 0.000 0.899 284 S HN 0.856 nan 8.310 nan 0.000 0.542 285 W N 2.710 124.017 121.300 0.011 0.000 2.338 285 W HA -0.227 4.468 4.660 0.059 0.000 0.304 285 W C 2.152 178.683 176.519 0.019 0.000 1.212 285 W CA 1.989 59.341 57.345 0.013 0.000 1.264 285 W CB -0.616 28.856 29.460 0.020 0.000 1.142 285 W HN 1.043 nan 8.180 nan 0.000 0.512 286 H N 0.619 119.657 119.070 -0.053 0.000 2.290 286 H HA -0.270 4.321 4.556 0.059 0.000 0.298 286 H C 2.177 177.375 175.328 -0.217 0.000 1.087 286 H CA 2.429 58.387 56.048 -0.151 0.000 1.291 286 H CB -0.513 29.225 29.762 -0.041 0.000 1.369 286 H HN 0.153 nan 8.280 nan 0.000 0.492 287 M N 1.078 120.613 119.600 -0.108 0.000 2.159 287 M HA -0.117 4.398 4.480 0.059 0.000 0.263 287 M C 2.498 178.656 176.300 -0.237 0.000 1.063 287 M CA 1.435 56.638 55.300 -0.161 0.000 1.110 287 M CB -0.234 32.284 32.600 -0.137 0.000 1.374 287 M HN 0.148 nan 8.290 nan 0.000 0.411 288 R N -1.409 118.929 120.500 -0.270 0.000 2.092 288 R HA -0.124 4.251 4.340 0.059 0.000 0.231 288 R C 2.319 178.351 176.300 -0.448 0.000 1.119 288 R CA 1.549 57.469 56.100 -0.300 0.000 0.970 288 R CB -0.979 29.171 30.300 -0.249 0.000 0.864 288 R HN 0.442 nan 8.270 nan 0.000 0.440 289 C N 0.858 119.750 119.300 -0.678 0.000 2.432 289 C HA -0.083 4.413 4.460 0.059 0.000 0.277 289 C C 2.370 177.151 174.990 -0.349 0.000 1.249 289 C CA 0.758 59.421 59.018 -0.592 0.000 1.725 289 C CB -0.566 26.771 27.740 -0.673 0.000 2.028 289 C HN 0.458 nan 8.230 nan 0.000 0.477 290 K N 0.527 120.720 120.400 -0.345 0.000 2.103 290 K HA -0.095 4.261 4.320 0.059 0.000 0.207 290 K C 1.668 178.200 176.600 -0.113 0.000 1.048 290 K CA 1.336 57.496 56.287 -0.213 0.000 0.930 290 K CB -0.226 32.153 32.500 -0.203 0.000 0.716 290 K HN 0.519 nan 8.250 nan 0.000 0.444 291 I N 0.641 121.146 120.570 -0.107 0.000 2.353 291 I HA -0.223 3.983 4.170 0.059 0.000 0.248 291 I C 2.421 178.539 176.117 0.002 0.000 1.119 291 I CA 0.865 62.145 61.300 -0.032 0.000 1.417 291 I CB -0.247 37.743 38.000 -0.017 0.000 1.078 291 I HN 0.132 nan 8.210 nan 0.000 0.421 292 A N 0.073 122.872 122.820 -0.035 0.000 1.930 292 A HA -0.234 4.122 4.320 0.059 0.000 0.217 292 A C 2.249 179.920 177.584 0.144 0.000 1.175 292 A CA 1.449 53.527 52.037 0.067 0.000 0.627 292 A CB -0.510 18.456 19.000 -0.058 0.000 0.815 292 A HN 0.417 nan 8.150 nan 0.000 0.443 293 Q N -0.796 119.017 119.800 0.022 0.000 2.046 293 Q HA -0.082 4.293 4.340 0.059 0.000 0.200 293 Q C 2.235 178.244 176.000 0.015 0.000 0.975 293 Q CA 1.365 57.176 55.803 0.014 0.000 0.836 293 Q CB -0.463 28.255 28.738 -0.034 0.000 0.896 293 Q HN 0.669 nan 8.270 nan 0.000 0.428 294 G N 0.320 109.126 108.800 0.009 0.000 2.422 294 G HA2 -0.240 3.756 3.960 0.059 0.000 0.218 294 G HA3 -0.240 3.756 3.960 0.059 0.000 0.218 294 G C 1.432 176.334 174.900 0.003 0.000 1.146 294 G CA 0.841 45.951 45.100 0.015 0.000 0.769 294 G HN 0.423 nan 8.290 nan 0.000 0.547 295 A N 0.993 123.822 122.820 0.015 0.000 1.930 295 A HA 0.373 4.729 4.320 0.059 0.000 0.217 295 A C 2.763 180.175 177.584 -0.288 0.000 1.175 295 A CA 1.998 54.007 52.037 -0.048 0.000 0.627 295 A CB -0.601 18.484 19.000 0.142 0.000 0.815 295 A HN 0.694 nan 8.150 nan 0.000 0.443 296 A N 0.335 122.992 122.820 -0.271 0.000 1.929 296 A HA -0.141 4.214 4.320 0.059 0.000 0.216 296 A C 1.851 179.284 177.584 -0.253 0.000 1.176 296 A CA 1.588 53.368 52.037 -0.428 0.000 0.628 296 A CB -0.544 18.353 19.000 -0.170 0.000 0.816 296 A HN 0.519 nan 8.150 nan 0.000 0.444 297 N N 0.476 119.105 118.700 -0.119 0.000 2.166 297 N HA -0.105 4.671 4.740 0.059 0.000 0.186 297 N C 1.789 177.203 175.510 -0.159 0.000 1.019 297 N CA 1.423 54.437 53.050 -0.059 0.000 0.856 297 N CB -0.751 37.779 38.487 0.071 0.000 0.993 297 N HN 0.476 nan 8.380 nan 0.000 0.426 298 G N 1.330 110.039 108.800 -0.151 0.000 2.414 298 G HA2 -0.137 3.859 3.960 0.059 0.000 0.215 298 G HA3 -0.137 3.859 3.960 0.059 0.000 0.215 298 G C 1.615 176.404 174.900 -0.186 0.000 1.188 298 G CA 0.374 45.370 45.100 -0.173 0.000 0.783 298 G HN 0.263 nan 8.290 nan 0.000 0.537 299 I N 0.983 121.375 120.570 -0.295 0.000 2.286 299 I HA -0.176 4.029 4.170 0.059 0.000 0.248 299 I C 2.573 178.420 176.117 -0.449 0.000 1.115 299 I CA 1.293 62.346 61.300 -0.411 0.000 1.392 299 I CB -0.359 37.278 38.000 -0.605 0.000 1.065 299 I HN 0.206 nan 8.210 nan 0.000 0.418 300 N N 1.574 120.077 118.700 -0.329 0.000 2.036 300 N HA -0.308 4.467 4.740 0.059 0.000 0.195 300 N C 1.928 177.347 175.510 -0.152 0.000 1.037 300 N CA 1.766 54.687 53.050 -0.214 0.000 0.855 300 N CB -0.441 37.968 38.487 -0.130 0.000 1.033 300 N HN 0.263 nan 8.380 nan 0.000 0.423 301 F N 0.754 120.516 119.950 -0.312 0.000 2.120 301 F HA -0.150 4.413 4.527 0.059 0.000 0.300 301 F C 1.869 177.589 175.800 -0.133 0.000 1.095 301 F CA 1.386 59.219 58.000 -0.279 0.000 1.249 301 F CB -0.280 38.375 39.000 -0.574 0.000 0.995 301 F HN 0.124 nan 8.300 nan 0.000 0.480 302 L N -0.856 120.369 121.223 0.002 0.000 2.046 302 L HA -0.255 4.121 4.340 0.059 0.000 0.208 302 L C 2.467 179.359 176.870 0.037 0.000 1.077 302 L CA 1.781 56.672 54.840 0.085 0.000 0.747 302 L CB -0.956 41.233 42.059 0.216 0.000 0.896 302 L HN 0.251 nan 8.230 nan 0.000 0.432 303 H N -0.834 118.155 119.070 -0.135 0.000 2.363 303 H HA -0.108 4.483 4.556 0.059 0.000 0.301 303 H C 2.114 177.219 175.328 -0.373 0.000 1.074 303 H CA 0.713 56.648 56.048 -0.189 0.000 1.354 303 H CB 0.255 29.943 29.762 -0.122 0.000 1.397 303 H HN 0.347 nan 8.280 nan 0.000 0.516 304 E N 0.765 120.817 120.200 -0.246 0.000 2.130 304 E HA -0.163 4.223 4.350 0.059 0.000 0.196 304 E C 1.205 177.415 176.600 -0.651 0.000 0.998 304 E CA 0.851 57.017 56.400 -0.390 0.000 0.806 304 E CB 0.022 29.542 29.700 -0.299 0.000 0.738 304 E HN 0.467 nan 8.360 nan 0.000 0.459 305 N N -0.091 118.251 118.700 -0.597 0.000 2.314 305 N HA -0.031 4.744 4.740 0.059 0.000 0.200 305 N C -0.741 174.374 175.510 -0.659 0.000 1.135 305 N CA 0.140 52.853 53.050 -0.562 0.000 0.835 305 N CB 0.406 38.585 38.487 -0.514 0.000 0.989 305 N HN 0.248 nan 8.380 nan 0.000 0.478 306 H N -0.696 118.141 119.070 -0.388 0.000 2.886 306 H HA -0.139 4.452 4.556 0.059 0.000 0.294 306 H C -0.647 174.426 175.328 -0.424 0.000 1.246 306 H CA 0.780 56.620 56.048 -0.348 0.000 1.142 306 H CB -2.229 27.365 29.762 -0.279 0.000 1.358 306 H HN 0.550 nan 8.280 nan 0.000 0.406 307 H N -0.580 118.546 119.070 0.093 0.000 2.573 307 H HA 0.676 5.268 4.556 0.060 0.000 0.351 307 H C 0.552 175.991 175.328 0.184 0.000 1.163 307 H CA -0.789 55.339 56.048 0.133 0.000 1.205 307 H CB 1.767 31.616 29.762 0.146 0.000 1.605 307 H HN 0.077 nan 8.280 nan 0.000 0.525 308 I N 1.832 122.577 120.570 0.292 0.000 2.418 308 I HA 0.051 4.256 4.170 0.059 0.000 0.287 308 I C 0.965 177.228 176.117 0.242 0.000 1.008 308 I CA -0.405 61.035 61.300 0.232 0.000 1.104 308 I CB 1.558 39.627 38.000 0.114 0.000 1.264 308 I HN 0.769 nan 8.210 nan 0.000 0.438 309 H N 7.006 126.181 119.070 0.175 0.000 2.307 309 H HA 0.045 4.636 4.556 0.059 0.000 0.303 309 H C 0.915 176.263 175.328 0.032 0.000 1.073 309 H CA 1.813 57.916 56.048 0.090 0.000 1.338 309 H CB 0.491 30.260 29.762 0.013 0.000 1.389 309 H HN 0.613 nan 8.280 nan 0.000 0.503 310 R N -0.704 119.899 120.500 0.171 0.000 3.653 310 R HA -0.167 4.209 4.340 0.059 0.000 0.485 310 R C -0.533 175.817 176.300 0.083 0.000 0.840 310 R CA 1.192 57.342 56.100 0.084 0.000 1.409 310 R CB -1.605 28.701 30.300 0.010 0.000 2.089 310 R HN 0.349 nan 8.270 nan 0.000 0.482 311 D N 0.339 120.874 120.400 0.226 0.000 3.078 311 D HA 0.213 4.888 4.640 0.059 0.000 0.363 311 D C -0.552 175.823 176.300 0.125 0.000 1.391 311 D CA -0.263 53.807 54.000 0.117 0.000 0.754 311 D CB 0.324 41.102 40.800 -0.038 0.000 1.238 311 D HN 0.038 nan 8.370 nan 0.000 0.500 312 I N 2.634 123.224 120.570 0.035 0.000 2.436 312 I HA 0.192 4.397 4.170 0.059 0.000 0.289 312 I C 0.628 176.585 176.117 -0.267 0.000 1.083 312 I CA 0.399 61.575 61.300 -0.206 0.000 1.372 312 I CB -0.030 37.908 38.000 -0.103 0.000 1.408 312 I HN 0.231 nan 8.210 nan 0.000 0.516 313 K N 2.421 122.585 120.400 -0.393 0.000 2.615 313 K HA 0.332 4.688 4.320 0.059 0.000 0.291 313 K C 0.381 176.770 176.600 -0.352 0.000 1.017 313 K CA -0.640 55.210 56.287 -0.728 0.000 0.882 313 K CB 0.814 32.452 32.500 -1.437 0.000 1.522 313 K HN 0.263 nan 8.250 nan 0.000 0.412 314 S N -0.277 115.304 115.700 -0.199 0.000 2.423 314 S HA -0.127 4.378 4.470 0.059 0.000 0.231 314 S C 2.007 176.562 174.600 -0.075 0.000 1.014 314 S CA 0.850 59.020 58.200 -0.051 0.000 0.965 314 S CB -0.527 62.706 63.200 0.055 0.000 0.785 314 S HN 0.653 nan 8.310 nan 0.000 0.495 315 A N 2.356 125.111 122.820 -0.108 0.000 2.070 315 A HA 0.006 4.362 4.320 0.059 0.000 0.220 315 A C 1.738 179.246 177.584 -0.127 0.000 1.159 315 A CA 1.321 53.301 52.037 -0.096 0.000 0.656 315 A CB -0.515 18.432 19.000 -0.089 0.000 0.800 315 A HN 0.520 nan 8.150 nan 0.000 0.453 316 N N -0.542 118.055 118.700 -0.171 0.000 2.251 316 N HA 0.266 5.042 4.740 0.059 0.000 0.217 316 N C -0.684 174.713 175.510 -0.189 0.000 1.124 316 N CA 0.196 53.134 53.050 -0.187 0.000 0.843 316 N CB 0.280 38.647 38.487 -0.200 0.000 1.024 316 N HN 0.430 nan 8.380 nan 0.000 0.501 317 I N 1.530 122.020 120.570 -0.134 0.000 2.390 317 I HA 0.269 4.474 4.170 0.059 0.000 0.283 317 I C -0.262 175.810 176.117 -0.076 0.000 1.016 317 I CA -0.424 60.819 61.300 -0.095 0.000 1.151 317 I CB 1.236 39.208 38.000 -0.047 0.000 1.293 317 I HN -0.284 nan 8.210 nan 0.000 0.458 318 L N 6.410 127.580 121.223 -0.087 0.000 2.387 318 L HA 0.635 5.011 4.340 0.059 0.000 0.266 318 L C -0.592 176.220 176.870 -0.096 0.000 1.059 318 L CA -0.979 53.799 54.840 -0.104 0.000 0.801 318 L CB 1.472 43.449 42.059 -0.136 0.000 1.223 318 L HN 0.417 nan 8.230 nan 0.000 0.456 319 L N 1.124 122.260 121.223 -0.145 0.000 2.406 319 L HA 0.318 4.693 4.340 0.059 0.000 0.272 319 L C -0.607 176.092 176.870 -0.284 0.000 0.980 319 L CA -0.858 53.880 54.840 -0.171 0.000 0.831 319 L CB 1.844 43.817 42.059 -0.143 0.000 1.253 319 L HN 0.614 nan 8.230 nan 0.000 0.406 320 D N 1.196 121.458 120.400 -0.230 0.000 2.398 320 D HA 0.032 4.708 4.640 0.059 0.000 0.264 320 D C 0.863 176.970 176.300 -0.321 0.000 1.263 320 D CA -0.344 53.514 54.000 -0.237 0.000 1.037 320 D CB 0.669 41.390 40.800 -0.133 0.000 1.101 320 D HN 0.470 nan 8.370 nan 0.000 0.551 321 E N -0.282 119.788 120.200 -0.217 0.000 2.136 321 E HA -0.154 4.232 4.350 0.059 0.000 0.202 321 E C 1.621 178.130 176.600 -0.152 0.000 1.019 321 E CA 2.313 58.604 56.400 -0.181 0.000 0.819 321 E CB -0.643 29.017 29.700 -0.066 0.000 0.739 321 E HN 0.543 nan 8.360 nan 0.000 0.458 322 A N -0.541 122.240 122.820 -0.064 0.000 2.307 322 A HA 0.248 4.604 4.320 0.059 0.000 0.218 322 A C -0.018 177.712 177.584 0.244 0.000 1.228 322 A CA -0.247 51.846 52.037 0.094 0.000 0.857 322 A CB -0.609 18.427 19.000 0.061 0.000 0.897 322 A HN 0.285 nan 8.150 nan 0.000 0.495 323 F N -0.923 119.015 119.950 -0.020 0.000 3.084 323 F HA -0.197 4.366 4.527 0.060 0.000 0.286 323 F C 0.674 176.455 175.800 -0.031 0.000 0.855 323 F CA 0.867 58.852 58.000 -0.026 0.000 1.091 323 F CB -2.658 36.332 39.000 -0.016 0.000 1.177 323 F HN 0.103 nan 8.300 nan 0.000 0.542 324 T N 1.049 115.644 114.554 0.068 0.000 2.853 324 T HA 0.468 4.853 4.350 0.059 0.000 0.298 324 T C 0.715 175.420 174.700 0.008 0.000 0.978 324 T CA 0.252 62.369 62.100 0.028 0.000 1.152 324 T CB 0.888 69.754 68.868 -0.004 0.000 0.914 324 T HN 0.530 nan 8.240 nan 0.000 0.539 325 A N 3.944 126.775 122.820 0.017 0.000 2.492 325 A HA 0.394 4.750 4.320 0.059 0.000 0.254 325 A C 0.319 177.904 177.584 0.001 0.000 1.091 325 A CA -0.134 51.908 52.037 0.008 0.000 0.768 325 A CB 0.038 19.049 19.000 0.019 0.000 1.028 325 A HN 0.619 nan 8.150 nan 0.000 0.498 326 K N 3.118 123.509 120.400 -0.015 0.000 2.521 326 K HA 0.382 4.738 4.320 0.059 0.000 0.248 326 K C -0.451 176.143 176.600 -0.011 0.000 0.978 326 K CA -0.436 55.852 56.287 0.002 0.000 0.947 326 K CB 0.752 33.242 32.500 -0.016 0.000 1.165 326 K HN 0.602 nan 8.250 nan 0.000 0.445 327 I N 2.764 123.340 120.570 0.011 0.000 2.683 327 I HA -0.013 4.193 4.170 0.059 0.000 0.286 327 I C 0.862 176.960 176.117 -0.032 0.000 1.175 327 I CA 0.598 61.855 61.300 -0.071 0.000 1.429 327 I CB -0.149 37.804 38.000 -0.078 0.000 1.371 327 I HN 0.674 nan 8.210 nan 0.000 0.569 328 S N 4.267 119.825 115.700 -0.237 0.000 2.745 328 S HA 0.548 5.053 4.470 0.059 0.000 0.306 328 S C -0.545 173.742 174.600 -0.523 0.000 1.137 328 S CA -0.762 57.279 58.200 -0.265 0.000 0.900 328 S CB 2.348 65.431 63.200 -0.194 0.000 1.176 328 S HN 0.664 nan 8.310 nan 0.000 0.520 329 D N -0.341 119.832 120.400 -0.379 0.000 3.830 329 D HA -0.154 4.522 4.640 0.059 0.000 0.247 329 D C -0.906 175.124 176.300 -0.449 0.000 1.073 329 D CA 0.332 54.181 54.000 -0.251 0.000 1.116 329 D CB -1.512 39.177 40.800 -0.185 0.000 0.909 329 D HN 0.544 nan 8.370 nan 0.000 0.418 330 F N 0.218 120.133 119.950 -0.059 0.000 2.668 330 F HA 0.363 4.925 4.527 0.059 0.000 0.297 330 F C 2.257 178.010 175.800 -0.079 0.000 1.124 330 F CA 0.008 57.926 58.000 -0.136 0.000 1.353 330 F CB 0.621 39.608 39.000 -0.022 0.000 0.992 330 F HN 0.339 nan 8.300 nan 0.000 0.524 331 G N 0.411 109.259 108.800 0.081 0.000 2.448 331 G HA2 -0.144 3.852 3.960 0.059 0.000 0.219 331 G HA3 -0.144 3.852 3.960 0.059 0.000 0.219 331 G C 1.465 176.415 174.900 0.082 0.000 1.127 331 G CA 0.611 45.801 45.100 0.150 0.000 0.766 331 G HN 0.401 nan 8.290 nan 0.000 0.552 332 L N 0.406 121.598 121.223 -0.050 0.000 2.554 332 L HA 0.351 4.726 4.340 0.059 0.000 0.225 332 L C 1.793 178.635 176.870 -0.048 0.000 1.104 332 L CA -0.302 54.502 54.840 -0.059 0.000 0.866 332 L CB -0.189 41.797 42.059 -0.122 0.000 1.047 332 L HN 0.188 nan 8.230 nan 0.000 0.468 333 A N 1.314 124.098 122.820 -0.060 0.000 2.555 333 A HA 0.291 4.646 4.320 0.059 0.000 0.233 333 A C 0.144 177.761 177.584 0.054 0.000 1.060 333 A CA 0.462 52.501 52.037 0.003 0.000 0.759 333 A CB 0.167 19.214 19.000 0.078 0.000 0.995 333 A HN 0.236 nan 8.150 nan 0.000 0.506 334 R N 0.235 120.795 120.500 0.099 0.000 2.604 334 R HA 0.547 4.922 4.340 0.059 0.000 0.281 334 R C -0.403 176.018 176.300 0.201 0.000 1.020 334 R CA -0.228 55.940 56.100 0.113 0.000 0.899 334 R CB 1.872 32.219 30.300 0.079 0.000 1.205 334 R HN 0.949 nan 8.270 nan 0.000 0.450 335 A N 1.662 124.616 122.820 0.224 0.000 2.462 335 A HA 0.367 4.722 4.320 0.059 0.000 0.243 335 A C 0.452 178.108 177.584 0.120 0.000 1.076 335 A CA -0.044 52.153 52.037 0.267 0.000 0.773 335 A CB 0.235 19.364 19.000 0.214 0.000 1.010 335 A HN 0.765 nan 8.150 nan 0.000 0.493 336 S N 0.881 116.626 115.700 0.075 0.000 2.664 336 S HA 0.743 5.249 4.470 0.059 0.000 0.304 336 S C -0.349 174.237 174.600 -0.022 0.000 1.099 336 S CA -0.569 57.648 58.200 0.030 0.000 1.003 336 S CB 1.705 64.920 63.200 0.025 0.000 1.092 336 S HN 0.833 nan 8.310 nan 0.000 0.525 348 I N 2.980 123.549 120.570 -0.001 0.000 2.587 348 I HA 0.090 4.295 4.170 0.059 0.000 0.284 348 I C 0.824 176.936 176.117 -0.009 0.000 1.134 348 I CA -0.133 61.164 61.300 -0.005 0.000 1.410 348 I CB 0.735 38.731 38.000 -0.006 0.000 1.392 348 I HN 0.210 nan 8.210 nan 0.000 0.545 349 V N 3.303 123.210 119.914 -0.013 0.000 2.962 349 V HA 1.106 5.261 4.120 0.059 0.000 0.313 349 V C -0.040 176.039 176.094 -0.025 0.000 1.099 349 V CA -0.131 62.152 62.300 -0.028 0.000 0.971 349 V CB 1.419 33.217 31.823 -0.041 0.000 1.028 349 V HN 1.009 nan 8.190 nan 0.000 0.430 350 G N 1.618 110.395 108.800 -0.038 0.000 2.339 350 G HA2 0.398 4.393 3.960 0.059 0.000 0.275 350 G HA3 0.398 4.393 3.960 0.059 0.000 0.275 350 G C -0.751 174.143 174.900 -0.009 0.000 1.323 350 G CA -0.126 44.961 45.100 -0.022 0.000 0.927 350 G HN 1.146 nan 8.290 nan 0.000 0.486 351 T N 1.424 115.999 114.554 0.036 0.000 2.772 351 T HA 0.513 4.898 4.350 0.059 0.000 0.288 351 T C 1.625 176.414 174.700 0.148 0.000 0.994 351 T CA 0.373 62.526 62.100 0.089 0.000 0.951 351 T CB 1.296 70.235 68.868 0.118 0.000 0.933 351 T HN 0.724 nan 8.240 nan 0.000 0.447 352 T N 2.916 117.523 114.554 0.089 0.000 2.624 352 T HA -0.287 4.099 4.350 0.059 0.000 0.266 352 T C 2.342 177.088 174.700 0.077 0.000 1.050 352 T CA 1.841 63.980 62.100 0.064 0.000 1.163 352 T CB -0.441 68.446 68.868 0.030 0.000 0.861 352 T HN 0.747 nan 8.240 nan 0.000 0.443 353 A N -0.172 122.688 122.820 0.066 0.000 2.125 353 A HA 0.004 4.359 4.320 0.059 0.000 0.219 353 A C 1.714 179.218 177.584 -0.133 0.000 1.156 353 A CA 1.051 53.050 52.037 -0.064 0.000 0.671 353 A CB -0.715 18.182 19.000 -0.171 0.000 0.794 353 A HN 0.720 nan 8.150 nan 0.000 0.459 354 Y N -1.712 118.632 120.300 0.074 0.000 2.444 354 Y HA 0.373 4.958 4.550 0.059 0.000 0.249 354 Y C 0.839 176.858 175.900 0.199 0.000 1.134 354 Y CA -0.347 57.825 58.100 0.119 0.000 1.261 354 Y CB 0.089 38.596 38.460 0.078 0.000 1.143 354 Y HN 0.101 nan 8.280 nan 0.000 0.523 355 M N 1.159 120.910 119.600 0.251 0.000 2.188 355 M HA 0.322 4.837 4.480 0.059 0.000 0.354 355 M C 0.545 176.788 176.300 -0.095 0.000 1.342 355 M CA -0.456 54.915 55.300 0.118 0.000 1.117 355 M CB 0.670 33.301 32.600 0.052 0.000 1.670 355 M HN 0.195 nan 8.290 nan 0.000 0.466 356 A N 5.715 128.351 122.820 -0.307 0.000 2.555 356 A HA 0.140 4.496 4.320 0.059 0.000 0.233 356 A C -1.718 175.611 177.584 -0.424 0.000 1.060 356 A CA -0.971 50.572 52.037 -0.823 0.000 0.759 356 A CB -0.523 18.190 19.000 -0.479 0.000 0.995 356 A HN 0.647 nan 8.150 nan 0.000 0.506 357 P HA -0.185 nan 4.420 nan 0.000 0.216 357 P C 1.339 178.562 177.300 -0.127 0.000 1.150 357 P CA 1.596 64.581 63.100 -0.192 0.000 0.837 357 P CB 0.115 31.729 31.700 -0.143 0.000 0.786 358 E N 0.197 120.320 120.200 -0.129 0.000 2.216 358 E HA -0.069 4.317 4.350 0.059 0.000 0.192 358 E C 1.785 178.348 176.600 -0.062 0.000 0.988 358 E CA 1.338 57.693 56.400 -0.076 0.000 0.834 358 E CB -1.084 28.580 29.700 -0.059 0.000 0.772 358 E HN 0.130 nan 8.360 nan 0.000 0.479 359 A N 1.542 124.316 122.820 -0.076 0.000 1.968 359 A HA 0.032 4.388 4.320 0.059 0.000 0.217 359 A C 2.378 179.940 177.584 -0.037 0.000 1.169 359 A CA 0.853 52.864 52.037 -0.044 0.000 0.638 359 A CB -0.588 18.393 19.000 -0.031 0.000 0.812 359 A HN 0.244 nan 8.150 nan 0.000 0.446 360 L N -1.086 120.106 121.223 -0.052 0.000 2.478 360 L HA -0.004 4.372 4.340 0.059 0.000 0.223 360 L C 2.382 179.234 176.870 -0.030 0.000 1.140 360 L CA 0.576 55.394 54.840 -0.037 0.000 0.842 360 L CB -0.192 41.841 42.059 -0.043 0.000 0.953 360 L HN 0.280 nan 8.230 nan 0.000 0.452 361 R N -0.277 120.203 120.500 -0.034 0.000 2.300 361 R HA 0.174 4.550 4.340 0.059 0.000 0.199 361 R C 1.242 177.531 176.300 -0.019 0.000 0.920 361 R CA 0.658 56.742 56.100 -0.025 0.000 1.046 361 R CB 0.404 30.688 30.300 -0.027 0.000 0.984 361 R HN 0.391 nan 8.270 nan 0.000 0.493 362 G N 1.215 110.004 108.800 -0.018 0.000 2.184 362 G HA2 -0.220 3.776 3.960 0.059 0.000 0.206 362 G HA3 -0.220 3.776 3.960 0.059 0.000 0.206 362 G C -0.210 174.684 174.900 -0.011 0.000 0.995 362 G CA -0.489 44.604 45.100 -0.012 0.000 0.651 362 G HN 0.313 nan 8.290 nan 0.000 0.511 363 E N -0.174 120.017 120.200 -0.016 0.000 2.373 363 E HA 0.568 4.954 4.350 0.059 0.000 0.263 363 E C 0.078 176.673 176.600 -0.009 0.000 1.073 363 E CA -0.055 56.337 56.400 -0.014 0.000 0.894 363 E CB 1.151 30.839 29.700 -0.020 0.000 1.008 363 E HN 0.359 nan 8.360 nan 0.000 0.420 364 I N 1.874 122.441 120.570 -0.005 0.000 2.439 364 I HA 0.276 4.482 4.170 0.059 0.000 0.285 364 I C -0.333 175.781 176.117 -0.005 0.000 1.021 364 I CA -0.334 60.967 61.300 0.002 0.000 1.091 364 I CB 2.011 40.017 38.000 0.010 0.000 1.242 364 I HN 0.381 nan 8.210 nan 0.000 0.439 365 T N 6.237 120.787 114.554 -0.006 0.000 3.047 365 T HA 0.343 4.729 4.350 0.059 0.000 0.340 365 T C -2.352 172.322 174.700 -0.043 0.000 1.421 365 T CA -1.183 60.899 62.100 -0.029 0.000 1.090 365 T CB 2.060 70.910 68.868 -0.029 0.000 1.292 365 T HN 0.282 nan 8.240 nan 0.000 0.480 366 P HA -0.035 nan 4.420 nan 0.000 0.222 366 P C 1.077 178.326 177.300 -0.085 0.000 1.147 366 P CA 0.913 63.842 63.100 -0.286 0.000 0.790 366 P CB 0.165 31.370 31.700 -0.825 0.000 0.780 367 K N 0.128 120.502 120.400 -0.044 0.000 2.113 367 K HA -0.102 4.254 4.320 0.059 0.000 0.208 367 K C 2.327 178.989 176.600 0.103 0.000 1.047 367 K CA 1.761 58.069 56.287 0.035 0.000 0.928 367 K CB -0.460 32.047 32.500 0.013 0.000 0.716 367 K HN 0.123 nan 8.250 nan 0.000 0.446 368 S N 1.317 117.065 115.700 0.081 0.000 2.382 368 S HA -0.155 4.351 4.470 0.059 0.000 0.228 368 S C 1.334 176.055 174.600 0.202 0.000 1.027 368 S CA 1.464 59.733 58.200 0.115 0.000 0.991 368 S CB -0.301 62.935 63.200 0.059 0.000 0.823 368 S HN 0.282 nan 8.310 nan 0.000 0.469 369 D N 1.520 122.041 120.400 0.201 0.000 2.123 369 D HA -0.062 4.613 4.640 0.059 0.000 0.196 369 D C 1.868 178.313 176.300 0.242 0.000 0.992 369 D CA 0.722 54.859 54.000 0.229 0.000 0.833 369 D CB -0.293 40.694 40.800 0.313 0.000 0.954 369 D HN 0.236 nan 8.370 nan 0.000 0.455 370 I N 0.214 120.937 120.570 0.256 0.000 2.208 370 I HA -0.278 3.927 4.170 0.059 0.000 0.245 370 I C 2.292 178.565 176.117 0.259 0.000 1.097 370 I CA 1.043 62.489 61.300 0.243 0.000 1.363 370 I CB -1.117 37.002 38.000 0.198 0.000 1.051 370 I HN 0.099 nan 8.210 nan 0.000 0.413 371 Y N 1.771 122.151 120.300 0.134 0.000 2.145 371 Y HA -0.260 4.325 4.550 0.059 0.000 0.286 371 Y C 2.905 178.881 175.900 0.126 0.000 1.145 371 Y CA 2.165 60.330 58.100 0.108 0.000 1.148 371 Y CB -0.128 38.383 38.460 0.085 0.000 0.981 371 Y HN 0.065 nan 8.280 nan 0.000 0.507 372 S N 0.264 116.196 115.700 0.387 0.000 2.370 372 S HA -0.256 4.250 4.470 0.059 0.000 0.226 372 S C 1.816 176.571 174.600 0.257 0.000 1.033 372 S CA 1.593 59.993 58.200 0.333 0.000 1.011 372 S CB -0.910 62.457 63.200 0.278 0.000 0.852 372 S HN 0.612 nan 8.310 nan 0.000 0.457 373 F N 2.188 122.169 119.950 0.052 0.000 2.171 373 F HA -0.079 4.483 4.527 0.058 0.000 0.300 373 F C 2.382 178.167 175.800 -0.025 0.000 1.090 373 F CA 1.000 58.999 58.000 -0.001 0.000 1.293 373 F CB -0.597 38.390 39.000 -0.021 0.000 1.013 373 F HN 0.297 nan 8.300 nan 0.000 0.486 374 G N -0.214 108.531 108.800 -0.091 0.000 2.442 374 G HA2 -0.253 3.742 3.960 0.059 0.000 0.219 374 G HA3 -0.253 3.742 3.960 0.059 0.000 0.219 374 G C 1.602 176.342 174.900 -0.268 0.000 1.141 374 G CA 1.222 46.170 45.100 -0.253 0.000 0.763 374 G HN 0.331 nan 8.290 nan 0.000 0.554 375 V N 0.387 120.185 119.914 -0.193 0.000 2.358 375 V HA -0.139 4.017 4.120 0.059 0.000 0.246 375 V C 2.984 179.036 176.094 -0.070 0.000 1.047 375 V CA 1.275 63.490 62.300 -0.142 0.000 1.035 375 V CB -0.316 31.446 31.823 -0.103 0.000 0.658 375 V HN 0.246 nan 8.190 nan 0.000 0.452 376 V N 0.090 119.998 119.914 -0.010 0.000 2.287 376 V HA -0.280 3.876 4.120 0.059 0.000 0.248 376 V C 2.361 178.342 176.094 -0.188 0.000 1.053 376 V CA 2.107 64.384 62.300 -0.038 0.000 1.027 376 V CB -0.578 31.215 31.823 -0.051 0.000 0.646 376 V HN 0.451 nan 8.190 nan 0.000 0.447 377 L N -0.810 120.182 121.223 -0.385 0.000 2.079 377 L HA -0.212 4.163 4.340 0.059 0.000 0.210 377 L C 2.409 179.206 176.870 -0.123 0.000 1.081 377 L CA 1.461 56.111 54.840 -0.316 0.000 0.752 377 L CB -0.581 41.234 42.059 -0.407 0.000 0.896 377 L HN 0.318 nan 8.230 nan 0.000 0.433 378 L N -0.606 120.548 121.223 -0.114 0.000 2.046 378 L HA -0.200 4.176 4.340 0.059 0.000 0.208 378 L C 2.553 179.409 176.870 -0.022 0.000 1.077 378 L CA 1.278 56.090 54.840 -0.047 0.000 0.747 378 L CB -0.542 41.465 42.059 -0.088 0.000 0.896 378 L HN 0.312 nan 8.230 nan 0.000 0.432 379 E N 0.392 120.573 120.200 -0.032 0.000 2.085 379 E HA -0.242 4.143 4.350 0.059 0.000 0.194 379 E C 2.272 178.892 176.600 0.033 0.000 0.994 379 E CA 1.335 57.739 56.400 0.006 0.000 0.801 379 E CB -0.093 29.628 29.700 0.035 0.000 0.743 379 E HN 0.495 nan 8.360 nan 0.000 0.453 380 I N 0.854 121.437 120.570 0.022 0.000 2.226 380 I HA -0.283 3.923 4.170 0.059 0.000 0.245 380 I C 2.409 178.622 176.117 0.160 0.000 1.100 380 I CA 1.086 62.420 61.300 0.057 0.000 1.374 380 I CB -0.330 37.665 38.000 -0.008 0.000 1.057 380 I HN 0.134 nan 8.210 nan 0.000 0.413 381 I N 0.721 121.395 120.570 0.174 0.000 2.179 381 I HA -0.267 3.938 4.170 0.059 0.000 0.242 381 I C 2.603 178.794 176.117 0.123 0.000 1.088 381 I CA 2.140 63.570 61.300 0.216 0.000 1.357 381 I CB -0.462 37.639 38.000 0.170 0.000 1.051 381 I HN 0.396 nan 8.210 nan 0.000 0.409 382 T N -2.777 111.831 114.554 0.090 0.000 3.037 382 T HA 0.241 4.626 4.350 0.059 0.000 0.252 382 T C 1.606 176.349 174.700 0.072 0.000 1.073 382 T CA 0.455 62.604 62.100 0.082 0.000 1.091 382 T CB 0.436 69.352 68.868 0.079 0.000 0.935 382 T HN 0.475 nan 8.240 nan 0.000 0.488 383 G N 1.621 110.462 108.800 0.069 0.000 2.203 383 G HA2 -0.220 3.775 3.960 0.059 0.000 0.263 383 G HA3 -0.220 3.775 3.960 0.059 0.000 0.263 383 G C -0.120 174.809 174.900 0.049 0.000 1.012 383 G CA 0.512 45.648 45.100 0.059 0.000 0.749 383 G HN 0.651 nan 8.290 nan 0.000 0.512 384 L N 1.187 122.435 121.223 0.042 0.000 2.322 384 L HA 0.501 4.876 4.340 0.059 0.000 0.279 384 L C -1.517 175.362 176.870 0.014 0.000 1.036 384 L CA -2.479 52.380 54.840 0.032 0.000 0.807 384 L CB 1.755 43.836 42.059 0.037 0.000 1.226 384 L HN -0.076 nan 8.230 nan 0.000 0.433 385 P HA 0.031 nan 4.420 nan 0.000 0.271 385 P C 0.117 177.385 177.300 -0.053 0.000 1.218 385 P CA -0.268 62.838 63.100 0.009 0.000 0.780 385 P CB 1.156 32.870 31.700 0.024 0.000 0.901 386 A N 2.694 125.438 122.820 -0.125 0.000 2.024 386 A HA -0.037 4.319 4.320 0.059 0.000 0.220 386 A C 1.032 178.495 177.584 -0.200 0.000 1.164 386 A CA 1.529 53.384 52.037 -0.304 0.000 0.643 386 A CB -0.483 18.025 19.000 -0.819 0.000 0.806 386 A HN 0.471 nan 8.150 nan 0.000 0.451 387 V N -0.092 119.757 119.914 -0.109 0.000 2.733 387 V HA 0.587 4.743 4.120 0.059 0.000 0.306 387 V C -2.395 173.680 176.094 -0.031 0.000 1.084 387 V CA -0.747 61.512 62.300 -0.068 0.000 0.905 387 V CB 2.180 33.968 31.823 -0.058 0.000 1.010 387 V HN 0.316 nan 8.190 nan 0.000 0.424 388 D N 3.474 123.857 120.400 -0.029 0.000 2.736 388 D HA 0.307 4.983 4.640 0.059 0.000 0.243 388 D C 0.802 177.072 176.300 -0.050 0.000 1.304 388 D CA 0.016 54.010 54.000 -0.010 0.000 0.934 388 D CB 2.202 43.015 40.800 0.022 0.000 1.382 388 D HN 0.758 nan 8.370 nan 0.000 0.571 389 E N 2.117 122.243 120.200 -0.123 0.000 2.150 389 E HA -0.170 4.215 4.350 0.059 0.000 0.193 389 E C 0.374 176.775 176.600 -0.332 0.000 0.985 389 E CA 0.935 57.178 56.400 -0.261 0.000 0.814 389 E CB -0.108 29.364 29.700 -0.380 0.000 0.752 389 E HN 0.470 nan 8.360 nan 0.000 0.466 390 H N 0.650 119.723 119.070 0.005 0.000 2.568 390 H HA 0.329 4.920 4.556 0.058 0.000 0.302 390 H C -0.087 175.246 175.328 0.007 0.000 1.065 390 H CA -0.055 55.997 56.048 0.006 0.000 1.140 390 H CB -0.017 29.748 29.762 0.006 0.000 1.474 390 H HN 0.083 nan 8.280 nan 0.000 0.545 391 R N 1.333 121.866 120.500 0.055 0.000 2.888 391 R HA 0.296 4.671 4.340 0.059 0.000 0.266 391 R C -1.070 175.246 176.300 0.027 0.000 1.020 391 R CA -0.736 55.392 56.100 0.047 0.000 0.963 391 R CB 1.981 32.306 30.300 0.040 0.000 1.197 391 R HN 0.192 nan 8.270 nan 0.000 0.481 392 E N 3.269 123.490 120.200 0.035 0.000 2.255 392 E HA 0.395 4.780 4.350 0.059 0.000 0.256 392 E C -2.459 174.172 176.600 0.051 0.000 0.887 392 E CA -1.736 54.682 56.400 0.030 0.000 0.782 392 E CB 1.422 31.138 29.700 0.027 0.000 1.214 392 E HN 0.384 nan 8.360 nan 0.000 0.417 393 P HA 0.191 nan 4.420 nan 0.000 0.278 393 P C -0.052 177.245 177.300 -0.004 0.000 1.258 393 P CA -0.363 62.743 63.100 0.010 0.000 0.811 393 P CB 1.109 32.807 31.700 -0.003 0.000 1.063 394 Q N -0.523 119.266 119.800 -0.019 0.000 2.172 394 Q HA 0.087 4.463 4.340 0.059 0.000 0.200 394 Q C 0.327 176.299 176.000 -0.046 0.000 0.964 394 Q CA 0.762 56.545 55.803 -0.033 0.000 0.855 394 Q CB 0.007 28.718 28.738 -0.045 0.000 0.918 394 Q HN 0.383 nan 8.270 nan 0.000 0.444 395 L N 1.698 122.891 121.223 -0.049 0.000 2.262 395 L HA 0.099 4.474 4.340 0.059 0.000 0.288 395 L C 0.767 177.584 176.870 -0.089 0.000 1.035 395 L CA -0.390 54.408 54.840 -0.071 0.000 0.820 395 L CB 1.181 43.207 42.059 -0.055 0.000 1.204 395 L HN 0.193 nan 8.230 nan 0.000 0.424 396 L N 4.710 125.860 121.223 -0.122 0.000 2.127 396 L HA -0.215 4.160 4.340 0.059 0.000 0.211 396 L C 2.138 178.915 176.870 -0.155 0.000 1.089 396 L CA 1.950 56.704 54.840 -0.144 0.000 0.757 396 L CB -0.235 41.728 42.059 -0.159 0.000 0.899 396 L HN 0.727 nan 8.230 nan 0.000 0.434 397 L N -3.562 117.580 121.223 -0.135 0.000 2.353 397 L HA -0.056 4.320 4.340 0.059 0.000 0.220 397 L C 1.691 178.509 176.870 -0.087 0.000 1.133 397 L CA 1.471 56.240 54.840 -0.118 0.000 0.798 397 L CB -1.393 40.619 42.059 -0.079 0.000 0.922 397 L HN 0.081 nan 8.230 nan 0.000 0.445 398 D N 1.015 121.368 120.400 -0.079 0.000 2.310 398 D HA -0.087 4.588 4.640 0.059 0.000 0.212 398 D C 2.263 178.512 176.300 -0.085 0.000 0.965 398 D CA 1.600 55.564 54.000 -0.060 0.000 0.879 398 D CB -0.056 40.721 40.800 -0.040 0.000 0.921 398 D HN 0.746 nan 8.370 nan 0.000 0.510 399 I N -1.256 119.214 120.570 -0.166 0.000 2.493 399 I HA -0.140 4.065 4.170 0.059 0.000 0.254 399 I C 2.117 178.149 176.117 -0.141 0.000 1.160 399 I CA 0.935 62.070 61.300 -0.275 0.000 1.445 399 I CB -0.166 37.382 38.000 -0.753 0.000 1.086 399 I HN -0.216 nan 8.210 nan 0.000 0.433 400 K N 1.137 121.502 120.400 -0.058 0.000 2.074 400 K HA -0.252 4.104 4.320 0.059 0.000 0.209 400 K C 1.903 178.521 176.600 0.030 0.000 1.048 400 K CA 2.295 58.608 56.287 0.042 0.000 0.926 400 K CB 0.017 32.509 32.500 -0.012 0.000 0.713 400 K HN 0.366 nan 8.250 nan 0.000 0.444 401 E N 0.441 120.638 120.200 -0.005 0.000 2.122 401 E HA -0.075 4.311 4.350 0.059 0.000 0.190 401 E C 1.689 178.296 176.600 0.011 0.000 0.977 401 E CA 0.907 57.308 56.400 0.001 0.000 0.820 401 E CB 0.120 29.816 29.700 -0.007 0.000 0.770 401 E HN 0.332 nan 8.360 nan 0.000 0.462 402 E N 0.099 120.306 120.200 0.012 0.000 2.085 402 E HA -0.187 4.198 4.350 0.059 0.000 0.194 402 E C 1.952 178.580 176.600 0.046 0.000 0.994 402 E CA 1.054 57.478 56.400 0.040 0.000 0.801 402 E CB -0.134 29.617 29.700 0.084 0.000 0.743 402 E HN 0.271 nan 8.360 nan 0.000 0.453 403 I N 0.813 121.404 120.570 0.034 0.000 2.233 403 I HA -0.228 3.977 4.170 0.059 0.000 0.243 403 I C 2.314 178.448 176.117 0.028 0.000 1.093 403 I CA 1.100 62.411 61.300 0.018 0.000 1.380 403 I CB -0.158 37.816 38.000 -0.044 0.000 1.067 403 I HN 0.059 nan 8.210 nan 0.000 0.413 404 E N 0.685 120.911 120.200 0.044 0.000 2.118 404 E HA -0.229 4.156 4.350 0.059 0.000 0.195 404 E C 0.823 177.435 176.600 0.020 0.000 0.992 404 E CA 1.165 57.587 56.400 0.037 0.000 0.804 404 E CB -0.010 29.707 29.700 0.028 0.000 0.741 404 E HN 0.406 nan 8.360 nan 0.000 0.458 405 D N 0.992 121.401 120.400 0.016 0.000 2.346 405 D HA -0.075 4.600 4.640 0.059 0.000 0.248 405 D C -0.119 176.187 176.300 0.010 0.000 1.173 405 D CA 0.376 54.382 54.000 0.011 0.000 0.878 405 D CB -0.588 40.218 40.800 0.010 0.000 0.919 405 D HN 0.362 nan 8.370 nan 0.000 0.513 406 E N -0.007 120.199 120.200 0.011 0.000 2.312 406 E HA -0.360 4.025 4.350 0.059 0.000 0.232 406 E C 0.117 176.719 176.600 0.002 0.000 1.355 406 E CA 0.789 57.191 56.400 0.004 0.000 0.713 406 E CB -1.613 28.087 29.700 0.000 0.000 1.178 406 E HN 0.487 nan 8.360 nan 0.000 0.378 407 E N 0.293 120.499 120.200 0.010 0.000 2.285 407 E HA 0.033 4.418 4.350 0.059 0.000 0.194 407 E C 0.441 177.044 176.600 0.004 0.000 0.997 407 E CA 0.649 57.054 56.400 0.008 0.000 0.845 407 E CB 0.164 29.874 29.700 0.017 0.000 0.782 407 E HN 0.228 nan 8.360 nan 0.000 0.491 408 K N 0.240 120.652 120.400 0.020 0.000 2.512 408 K HA 0.300 4.656 4.320 0.059 0.000 0.263 408 K C -0.723 175.881 176.600 0.006 0.000 0.966 408 K CA -0.459 55.840 56.287 0.019 0.000 0.851 408 K CB 2.262 34.840 32.500 0.129 0.000 1.395 408 K HN -0.110 nan 8.250 nan 0.000 0.440 409 T N 0.068 114.604 114.554 -0.030 0.000 2.925 409 T HA 0.353 4.738 4.350 0.059 0.000 0.285 409 T C 1.747 176.417 174.700 -0.050 0.000 1.021 409 T CA -0.848 61.214 62.100 -0.063 0.000 1.042 409 T CB 0.525 69.345 68.868 -0.080 0.000 1.037 409 T HN 0.604 nan 8.240 nan 0.000 0.481 410 I N 0.949 121.412 120.570 -0.177 0.000 2.335 410 I HA -0.046 4.160 4.170 0.059 0.000 0.251 410 I C 1.838 177.896 176.117 -0.099 0.000 1.129 410 I CA 1.465 62.633 61.300 -0.220 0.000 1.402 410 I CB -0.362 37.316 38.000 -0.537 0.000 1.069 410 I HN 0.537 nan 8.210 nan 0.000 0.424 411 E N 1.937 122.065 120.200 -0.120 0.000 2.130 411 E HA -0.226 4.160 4.350 0.059 0.000 0.196 411 E C 1.757 178.287 176.600 -0.116 0.000 0.998 411 E CA 1.765 58.097 56.400 -0.115 0.000 0.806 411 E CB -0.371 29.264 29.700 -0.109 0.000 0.738 411 E HN 0.621 nan 8.360 nan 0.000 0.459 412 D N -1.152 119.162 120.400 -0.143 0.000 2.264 412 D HA -0.137 4.539 4.640 0.059 0.000 0.208 412 D C 1.103 177.206 176.300 -0.329 0.000 0.966 412 D CA 0.934 54.779 54.000 -0.259 0.000 0.864 412 D CB -0.030 40.540 40.800 -0.383 0.000 0.933 412 D HN 0.344 nan 8.370 nan 0.000 0.499 413 Y N 0.358 120.596 120.300 -0.105 0.000 2.507 413 Y HA 0.260 4.845 4.550 0.059 0.000 0.263 413 Y C 1.048 176.901 175.900 -0.078 0.000 1.093 413 Y CA -0.542 57.506 58.100 -0.086 0.000 1.285 413 Y CB 0.308 38.712 38.460 -0.094 0.000 1.115 413 Y HN -0.195 nan 8.280 nan 0.000 0.533 414 I N 1.852 122.437 120.570 0.025 0.000 2.996 414 I HA -0.190 4.016 4.170 0.059 0.000 0.310 414 I C 0.507 176.614 176.117 -0.018 0.000 1.225 414 I CA 0.397 61.677 61.300 -0.035 0.000 1.442 414 I CB 0.102 38.029 38.000 -0.123 0.000 1.334 414 I HN 0.111 nan 8.210 nan 0.000 0.550 415 D N 7.539 127.944 120.400 0.008 0.000 2.520 415 D HA -0.068 4.608 4.640 0.059 0.000 0.243 415 D C 0.894 177.190 176.300 -0.007 0.000 1.160 415 D CA 0.396 54.409 54.000 0.021 0.000 0.877 415 D CB 0.802 41.636 40.800 0.057 0.000 1.150 415 D HN 0.403 nan 8.370 nan 0.000 0.494 416 K N 2.861 123.255 120.400 -0.010 0.000 2.486 416 K HA -0.030 4.326 4.320 0.059 0.000 0.194 416 K C 0.724 177.320 176.600 -0.007 0.000 1.033 416 K CA 0.351 56.626 56.287 -0.021 0.000 1.004 416 K CB 0.343 32.828 32.500 -0.026 0.000 0.798 416 K HN 0.342 nan 8.250 nan 0.000 0.495 417 K N 1.015 121.421 120.400 0.009 0.000 2.911 417 K HA 0.203 4.558 4.320 0.059 0.000 0.239 417 K C 0.019 176.636 176.600 0.028 0.000 1.090 417 K CA 0.182 56.479 56.287 0.017 0.000 1.225 417 K CB -0.015 32.499 32.500 0.024 0.000 1.087 417 K HN 0.058 nan 8.250 nan 0.000 0.464 418 M N 0.587 120.201 119.600 0.023 0.000 2.531 418 M HA 0.153 4.669 4.480 0.059 0.000 0.286 418 M C -0.157 176.152 176.300 0.014 0.000 1.232 418 M CA -0.708 54.617 55.300 0.041 0.000 0.877 418 M CB 1.960 34.605 32.600 0.073 0.000 1.726 418 M HN 0.024 nan 8.290 nan 0.000 0.463 419 N N -0.315 118.399 118.700 0.024 0.000 2.160 419 N HA 0.026 4.802 4.740 0.059 0.000 0.226 419 N C -0.412 175.106 175.510 0.014 0.000 1.256 419 N CA -0.194 52.858 53.050 0.004 0.000 0.890 419 N CB 0.254 38.742 38.487 0.002 0.000 1.116 419 N HN 0.660 nan 8.380 nan 0.000 0.517 420 D N -0.344 120.089 120.400 0.054 0.000 2.593 420 D HA 0.239 4.915 4.640 0.059 0.000 0.241 420 D C -0.571 175.786 176.300 0.095 0.000 1.257 420 D CA -0.545 53.511 54.000 0.094 0.000 0.828 420 D CB 0.037 40.926 40.800 0.147 0.000 1.049 420 D HN 0.214 nan 8.370 nan 0.000 0.490 421 A N 1.882 124.639 122.820 -0.105 0.000 2.341 421 A HA 0.341 4.697 4.320 0.059 0.000 0.326 421 A C 0.179 177.508 177.584 -0.426 0.000 1.402 421 A CA -0.796 50.916 52.037 -0.541 0.000 0.957 421 A CB 0.269 18.841 19.000 -0.713 0.000 1.151 421 A HN 0.307 nan 8.150 nan 0.000 0.533 422 D N 2.468 122.688 120.400 -0.299 0.000 2.341 422 D HA 0.089 4.764 4.640 0.059 0.000 0.245 422 D C 0.626 176.803 176.300 -0.205 0.000 1.106 422 D CA -0.037 53.867 54.000 -0.159 0.000 0.905 422 D CB 1.066 41.851 40.800 -0.025 0.000 1.202 422 D HN 0.259 nan 8.370 nan 0.000 0.426 423 S N 1.689 117.306 115.700 -0.139 0.000 2.387 423 S HA -0.178 4.328 4.470 0.059 0.000 0.230 423 S C 1.888 176.446 174.600 -0.069 0.000 1.035 423 S CA 1.593 59.721 58.200 -0.120 0.000 1.014 423 S CB -0.342 62.811 63.200 -0.079 0.000 0.836 423 S HN 0.650 nan 8.310 nan 0.000 0.466 424 T N 2.351 116.891 114.554 -0.024 0.000 2.701 424 T HA -0.085 4.301 4.350 0.059 0.000 0.263 424 T C 2.405 177.148 174.700 0.071 0.000 1.040 424 T CA 1.640 63.754 62.100 0.024 0.000 1.147 424 T CB -0.479 68.409 68.868 0.034 0.000 0.865 424 T HN 0.675 nan 8.240 nan 0.000 0.426 425 S N 1.069 116.842 115.700 0.121 0.000 2.428 425 S HA -0.017 4.489 4.470 0.059 0.000 0.230 425 S C 2.154 176.959 174.600 0.341 0.000 1.014 425 S CA 0.486 58.842 58.200 0.261 0.000 0.957 425 S CB -0.752 62.699 63.200 0.418 0.000 0.784 425 S HN 0.259 nan 8.310 nan 0.000 0.499 426 V N 2.512 122.468 119.914 0.070 0.000 2.295 426 V HA -0.163 3.993 4.120 0.059 0.000 0.246 426 V C 2.718 178.870 176.094 0.097 0.000 1.049 426 V CA 2.190 64.447 62.300 -0.072 0.000 1.024 426 V CB -0.807 30.731 31.823 -0.475 0.000 0.648 426 V HN 0.559 nan 8.190 nan 0.000 0.447 427 E N 0.320 120.556 120.200 0.060 0.000 2.106 427 E HA -0.164 4.222 4.350 0.059 0.000 0.192 427 E C 2.307 179.003 176.600 0.159 0.000 0.984 427 E CA 1.183 57.652 56.400 0.115 0.000 0.806 427 E CB -0.353 29.382 29.700 0.059 0.000 0.750 427 E HN 0.598 nan 8.360 nan 0.000 0.458 428 A N 1.367 124.270 122.820 0.139 0.000 1.908 428 A HA -0.217 4.138 4.320 0.059 0.000 0.218 428 A C 2.131 179.793 177.584 0.130 0.000 1.181 428 A CA 1.547 53.658 52.037 0.124 0.000 0.627 428 A CB -0.450 18.623 19.000 0.121 0.000 0.818 428 A HN 0.256 nan 8.150 nan 0.000 0.445 429 M N -2.298 117.418 119.600 0.194 0.000 2.156 429 M HA -0.076 4.439 4.480 0.059 0.000 0.264 429 M C 2.141 178.509 176.300 0.113 0.000 1.067 429 M CA 1.878 57.278 55.300 0.165 0.000 1.131 429 M CB -0.265 32.503 32.600 0.281 0.000 1.368 429 M HN 0.518 nan 8.290 nan 0.000 0.416 430 Y N 0.425 120.757 120.300 0.054 0.000 2.165 430 Y HA -0.278 4.307 4.550 0.059 0.000 0.286 430 Y C 2.722 178.618 175.900 -0.007 0.000 1.155 430 Y CA 2.178 60.281 58.100 0.005 0.000 1.164 430 Y CB -0.784 37.674 38.460 -0.003 0.000 0.978 430 Y HN 0.422 nan 8.280 nan 0.000 0.513 431 S N -0.658 115.020 115.700 -0.037 0.000 2.365 431 S HA -0.209 4.297 4.470 0.059 0.000 0.225 431 S C 2.014 176.511 174.600 -0.171 0.000 1.039 431 S CA 2.138 60.270 58.200 -0.113 0.000 1.033 431 S CB -1.009 62.205 63.200 0.023 0.000 0.887 431 S HN 0.316 nan 8.310 nan 0.000 0.447 432 V N 2.500 122.356 119.914 -0.096 0.000 2.343 432 V HA -0.111 4.045 4.120 0.059 0.000 0.247 432 V C 3.012 179.021 176.094 -0.142 0.000 1.051 432 V CA 1.707 63.963 62.300 -0.074 0.000 1.036 432 V CB -1.732 30.082 31.823 -0.016 0.000 0.654 432 V HN 0.659 nan 8.190 nan 0.000 0.451 433 A N 0.038 122.722 122.820 -0.226 0.000 1.873 433 A HA -0.305 4.051 4.320 0.059 0.000 0.218 433 A C 2.596 179.971 177.584 -0.349 0.000 1.193 433 A CA 2.614 54.474 52.037 -0.295 0.000 0.629 433 A CB -1.132 17.687 19.000 -0.302 0.000 0.826 433 A HN 0.510 nan 8.150 nan 0.000 0.447 434 S N -0.794 114.588 115.700 -0.530 0.000 2.365 434 S HA -0.310 4.196 4.470 0.059 0.000 0.225 434 S C 2.168 176.645 174.600 -0.205 0.000 1.039 434 S CA 2.070 60.003 58.200 -0.443 0.000 1.033 434 S CB -0.459 62.404 63.200 -0.562 0.000 0.887 434 S HN 0.671 nan 8.310 nan 0.000 0.447 435 Q N -0.587 119.129 119.800 -0.140 0.000 2.084 435 Q HA -0.103 4.273 4.340 0.059 0.000 0.202 435 Q C 2.570 178.577 176.000 0.012 0.000 0.978 435 Q CA 1.780 57.568 55.803 -0.026 0.000 0.844 435 Q CB -0.393 28.337 28.738 -0.013 0.000 0.898 435 Q HN 0.664 nan 8.270 nan 0.000 0.426 436 C N 0.185 119.462 119.300 -0.037 0.000 2.422 436 C HA -0.071 4.425 4.460 0.059 0.000 0.279 436 C C 2.083 177.038 174.990 -0.058 0.000 1.305 436 C CA 0.474 59.487 59.018 -0.009 0.000 1.757 436 C CB -0.672 27.052 27.740 -0.028 0.000 1.962 436 C HN 0.441 nan 8.230 nan 0.000 0.499 437 L N -0.062 121.053 121.223 -0.180 0.000 2.627 437 L HA 0.097 4.473 4.340 0.059 0.000 0.232 437 L C 0.998 177.909 176.870 0.069 0.000 1.150 437 L CA -0.067 54.581 54.840 -0.319 0.000 0.917 437 L CB -0.745 41.064 42.059 -0.417 0.000 1.104 437 L HN 0.470 nan 8.230 nan 0.000 0.445 438 H N 1.247 120.349 119.070 0.054 0.000 3.107 438 H HA -0.077 4.515 4.556 0.059 0.000 0.301 438 H C 0.908 176.343 175.328 0.178 0.000 0.981 438 H CA 0.391 56.492 56.048 0.090 0.000 1.443 438 H CB 1.040 30.834 29.762 0.053 0.000 1.479 438 H HN 0.101 nan 8.280 nan 0.000 0.564 439 E N 3.058 123.474 120.200 0.360 0.000 2.401 439 E HA -0.074 4.311 4.350 0.059 0.000 0.199 439 E C -0.183 176.558 176.600 0.234 0.000 1.023 439 E CA 0.825 57.385 56.400 0.267 0.000 0.859 439 E CB 0.222 29.998 29.700 0.127 0.000 0.780 439 E HN 0.319 nan 8.360 nan 0.000 0.523 440 K N 0.571 121.202 120.400 0.385 0.000 2.316 440 K HA 0.098 4.453 4.320 0.059 0.000 0.267 440 K C 0.759 177.346 176.600 -0.021 0.000 1.025 440 K CA -0.245 56.106 56.287 0.107 0.000 0.896 440 K CB 1.202 33.731 32.500 0.049 0.000 1.124 440 K HN 0.071 nan 8.250 nan 0.000 0.451 441 K N 1.704 122.101 120.400 -0.005 0.000 2.127 441 K HA -0.208 4.148 4.320 0.059 0.000 0.208 441 K C 0.495 177.074 176.600 -0.035 0.000 1.047 441 K CA 1.449 57.733 56.287 -0.004 0.000 0.927 441 K CB 0.041 32.535 32.500 -0.010 0.000 0.716 441 K HN 0.269 nan 8.250 nan 0.000 0.450 442 N N 0.510 119.168 118.700 -0.070 0.000 2.463 442 N HA -0.010 4.765 4.740 0.059 0.000 0.181 442 N C 1.149 176.590 175.510 -0.116 0.000 1.078 442 N CA 0.549 53.555 53.050 -0.073 0.000 0.902 442 N CB 0.217 38.668 38.487 -0.060 0.000 0.970 442 N HN 0.271 nan 8.380 nan 0.000 0.451 443 K N 1.046 121.310 120.400 -0.227 0.000 2.186 443 K HA 0.089 4.445 4.320 0.059 0.000 0.202 443 K C 0.698 177.200 176.600 -0.164 0.000 1.052 443 K CA 0.179 56.264 56.287 -0.338 0.000 0.965 443 K CB 0.192 32.080 32.500 -1.021 0.000 0.746 443 K HN 0.237 nan 8.250 nan 0.000 0.457 444 R N 2.186 122.642 120.500 -0.074 0.000 2.698 444 R HA 0.036 4.412 4.340 0.059 0.000 0.266 444 R C -2.087 174.227 176.300 0.022 0.000 1.026 444 R CA -1.049 55.070 56.100 0.032 0.000 1.102 444 R CB -0.439 29.915 30.300 0.090 0.000 0.978 444 R HN 0.061 nan 8.270 nan 0.000 0.436 445 P HA 0.008 nan 4.420 nan 0.000 0.274 445 P C -0.993 176.337 177.300 0.050 0.000 1.246 445 P CA -0.376 62.746 63.100 0.036 0.000 0.795 445 P CB 0.527 32.251 31.700 0.040 0.000 1.006 446 D N 0.393 120.819 120.400 0.042 0.000 2.451 446 D HA 0.029 4.705 4.640 0.059 0.000 0.259 446 D C 1.074 177.412 176.300 0.064 0.000 1.201 446 D CA -0.591 53.443 54.000 0.057 0.000 1.028 446 D CB 0.269 41.091 40.800 0.037 0.000 1.095 446 D HN 0.135 nan 8.370 nan 0.000 0.539 447 I N -0.483 120.137 120.570 0.084 0.000 2.394 447 I HA -0.152 4.054 4.170 0.059 0.000 0.251 447 I C 2.060 178.173 176.117 -0.007 0.000 1.136 447 I CA 1.422 62.733 61.300 0.019 0.000 1.425 447 I CB -0.409 37.560 38.000 -0.052 0.000 1.079 447 I HN 0.388 nan 8.210 nan 0.000 0.425 448 K N 0.677 121.081 120.400 0.008 0.000 2.057 448 K HA -0.220 4.136 4.320 0.059 0.000 0.207 448 K C 2.148 178.755 176.600 0.012 0.000 1.049 448 K CA 1.422 57.710 56.287 0.002 0.000 0.931 448 K CB -0.214 32.288 32.500 0.003 0.000 0.714 448 K HN 0.074 nan 8.250 nan 0.000 0.440 449 K N 0.126 120.538 120.400 0.021 0.000 2.025 449 K HA -0.035 4.320 4.320 0.059 0.000 0.207 449 K C 1.758 178.379 176.600 0.034 0.000 1.049 449 K CA 1.544 57.846 56.287 0.025 0.000 0.933 449 K CB -0.644 31.872 32.500 0.027 0.000 0.714 449 K HN 0.002 nan 8.250 nan 0.000 0.438 450 V N 1.249 121.190 119.914 0.046 0.000 2.380 450 V HA -0.295 3.861 4.120 0.059 0.000 0.251 450 V C 2.604 178.738 176.094 0.066 0.000 1.063 450 V CA 2.291 64.635 62.300 0.074 0.000 1.055 450 V CB -0.533 31.359 31.823 0.115 0.000 0.657 450 V HN 0.495 nan 8.190 nan 0.000 0.455 451 Q N -0.218 119.601 119.800 0.031 0.000 2.016 451 Q HA -0.277 4.099 4.340 0.059 0.000 0.200 451 Q C 2.444 178.459 176.000 0.023 0.000 0.978 451 Q CA 2.054 57.868 55.803 0.018 0.000 0.833 451 Q CB -0.097 28.637 28.738 -0.007 0.000 0.895 451 Q HN 0.887 nan 8.270 nan 0.000 0.427 452 Q N -0.222 119.591 119.800 0.022 0.000 2.170 452 Q HA -0.158 4.218 4.340 0.059 0.000 0.203 452 Q C 1.841 177.857 176.000 0.026 0.000 0.976 452 Q CA 1.423 57.239 55.803 0.021 0.000 0.858 452 Q CB -0.310 28.439 28.738 0.019 0.000 0.907 452 Q HN 0.379 nan 8.270 nan 0.000 0.433 453 L N 0.193 121.435 121.223 0.032 0.000 2.093 453 L HA -0.092 4.284 4.340 0.059 0.000 0.208 453 L C 2.378 179.270 176.870 0.037 0.000 1.085 453 L CA 0.790 55.651 54.840 0.035 0.000 0.755 453 L CB -0.284 41.797 42.059 0.036 0.000 0.904 453 L HN 0.281 nan 8.230 nan 0.000 0.435 454 L N -0.973 120.274 121.223 0.040 0.000 2.156 454 L HA -0.138 4.238 4.340 0.059 0.000 0.208 454 L C 2.729 179.606 176.870 0.012 0.000 1.095 454 L CA 0.599 55.458 54.840 0.031 0.000 0.770 454 L CB -0.395 41.693 42.059 0.048 0.000 0.914 454 L HN 0.317 nan 8.230 nan 0.000 0.439 455 Q N 0.140 119.949 119.800 0.014 0.000 2.123 455 Q HA -0.184 4.191 4.340 0.059 0.000 0.199 455 Q C 1.988 177.997 176.000 0.015 0.000 0.966 455 Q CA 1.286 57.093 55.803 0.008 0.000 0.845 455 Q CB -0.079 28.666 28.738 0.011 0.000 0.907 455 Q HN 0.556 nan 8.270 nan 0.000 0.439 456 E N 0.548 120.761 120.200 0.023 0.000 2.204 456 E HA -0.115 4.271 4.350 0.059 0.000 0.194 456 E C 1.857 178.479 176.600 0.037 0.000 0.989 456 E CA 0.578 56.995 56.400 0.028 0.000 0.824 456 E CB -0.107 29.612 29.700 0.030 0.000 0.756 456 E HN 0.265 nan 8.360 nan 0.000 0.477 457 M N 0.400 120.024 119.600 0.040 0.000 2.374 457 M HA -0.057 4.458 4.480 0.059 0.000 0.264 457 M C 0.878 177.214 176.300 0.060 0.000 1.067 457 M CA 0.983 56.319 55.300 0.060 0.000 1.103 457 M CB 0.305 32.945 32.600 0.066 0.000 1.402 457 M HN -0.121 nan 8.290 nan 0.000 0.444 458 T N 0.000 114.572 114.554 0.030 0.000 3.816 458 T HA 0.000 4.386 4.350 0.059 0.000 0.228 458 T CA 0.000 62.110 62.100 0.017 0.000 1.349 458 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658