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 2ful_1_C DATA FIRST_RESID 238 DATA SEQUENCE PEFVNSELTQ LDEYGEWILE QAGEDKENLP SDVELYKKAA ELDVLNDPKI DATA SEQUENCE GCVLAQCLFD EDIVNEIAEH NAFFTKILVT PEYEKNFMGG IERFLGLEHK DATA SEQUENCE DLIPLLPKIL VQLYNNDIIS EEEIMRFGTK SSKKFVPKEV SKKVRRAAKP DATA SEQUENCE FITWLETAXX XXXXXDDEL 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 176.975 177.300 -0.542 0.000 1.155 238 P CA 0.000 62.948 63.100 -0.253 0.000 0.800 238 P CB 0.000 31.612 31.700 -0.147 0.000 0.726 239 E N 0.580 120.563 120.200 -0.361 0.000 2.373 239 E HA 0.191 4.548 4.350 0.012 0.000 0.267 239 E C 0.024 176.403 176.600 -0.368 0.000 1.032 239 E CA 0.149 56.326 56.400 -0.372 0.000 0.889 239 E CB 0.698 30.311 29.700 -0.144 0.000 0.984 239 E HN 0.435 nan 8.360 nan 0.000 0.425 240 F N 0.274 120.232 119.950 0.014 0.000 2.731 240 F HA 0.090 4.625 4.527 0.012 0.000 0.298 240 F C 0.671 176.477 175.800 0.009 0.000 1.106 240 F CA -0.150 57.856 58.000 0.011 0.000 1.329 240 F CB 0.828 39.834 39.000 0.009 0.000 1.100 240 F HN 0.064 nan 8.300 nan 0.000 0.592 241 V N 0.201 120.200 119.914 0.141 0.000 2.789 241 V HA 0.279 4.406 4.120 0.012 0.000 0.311 241 V C -0.846 175.274 176.094 0.044 0.000 1.073 241 V CA -1.090 61.264 62.300 0.090 0.000 0.921 241 V CB 1.958 33.832 31.823 0.084 0.000 1.009 241 V HN -0.029 nan 8.190 nan 0.000 0.426 242 N N 2.189 120.910 118.700 0.034 0.000 2.508 242 N HA 0.735 5.482 4.740 0.012 0.000 0.285 242 N C -0.494 175.023 175.510 0.013 0.000 1.144 242 N CA 0.100 53.161 53.050 0.018 0.000 0.978 242 N CB 1.636 40.132 38.487 0.014 0.000 1.180 242 N HN 0.987 nan 8.380 nan 0.000 0.484 243 S N 0.447 116.151 115.700 0.007 0.000 2.643 243 S HA 0.328 4.805 4.470 0.012 0.000 0.270 243 S C 0.393 174.993 174.600 0.000 0.000 1.166 243 S CA -0.754 57.449 58.200 0.004 0.000 0.815 243 S CB 1.021 64.225 63.200 0.006 0.000 1.139 243 S HN 0.549 nan 8.310 nan 0.000 0.472 244 E N -0.288 119.911 120.200 -0.003 0.000 2.110 244 E HA -0.128 4.229 4.350 0.012 0.000 0.193 244 E C 1.739 178.339 176.600 0.001 0.000 0.988 244 E CA 1.334 57.730 56.400 -0.006 0.000 0.804 244 E CB -0.257 29.437 29.700 -0.010 0.000 0.745 244 E HN 0.508 nan 8.360 nan 0.000 0.458 245 L N 0.782 122.008 121.223 0.006 0.000 2.056 245 L HA -0.137 4.210 4.340 0.012 0.000 0.207 245 L C 2.177 179.060 176.870 0.020 0.000 1.078 245 L CA 1.830 56.679 54.840 0.014 0.000 0.749 245 L CB -0.606 41.460 42.059 0.012 0.000 0.901 245 L HN 0.010 nan 8.230 nan 0.000 0.433 246 T N -0.711 113.851 114.554 0.013 0.000 2.788 246 T HA -0.222 4.136 4.350 0.012 0.000 0.268 246 T C 1.819 176.533 174.700 0.023 0.000 1.044 246 T CA 1.782 63.889 62.100 0.012 0.000 1.139 246 T CB -0.179 68.691 68.868 0.003 0.000 0.867 246 T HN 0.482 nan 8.240 nan 0.000 0.454 247 Q N 0.330 120.140 119.800 0.017 0.000 2.084 247 Q HA 0.012 4.359 4.340 0.012 0.000 0.202 247 Q C 2.394 178.429 176.000 0.058 0.000 0.978 247 Q CA 1.119 56.932 55.803 0.017 0.000 0.844 247 Q CB -0.399 28.330 28.738 -0.015 0.000 0.898 247 Q HN 0.459 nan 8.270 nan 0.000 0.426 248 L N 0.745 122.005 121.223 0.061 0.000 2.012 248 L HA -0.248 4.099 4.340 0.012 0.000 0.210 248 L C 1.900 178.860 176.870 0.150 0.000 1.073 248 L CA 1.087 55.998 54.840 0.118 0.000 0.748 248 L CB -0.456 41.654 42.059 0.084 0.000 0.891 248 L HN 0.215 nan 8.230 nan 0.000 0.431 249 D N -0.065 120.391 120.400 0.093 0.000 2.117 249 D HA -0.188 4.459 4.640 0.012 0.000 0.197 249 D C 2.142 178.498 176.300 0.094 0.000 0.987 249 D CA 1.233 55.279 54.000 0.077 0.000 0.829 249 D CB -0.076 40.748 40.800 0.041 0.000 0.961 249 D HN 0.411 nan 8.370 nan 0.000 0.460 250 E N -0.590 119.669 120.200 0.099 0.000 2.106 250 E HA -0.185 4.172 4.350 0.012 0.000 0.192 250 E C 1.953 178.673 176.600 0.200 0.000 0.984 250 E CA 0.461 56.929 56.400 0.114 0.000 0.806 250 E CB -0.138 29.605 29.700 0.072 0.000 0.750 250 E HN 0.287 nan 8.360 nan 0.000 0.458 251 Y N 1.204 121.546 120.300 0.070 0.000 2.097 251 Y HA -0.195 4.362 4.550 0.012 0.000 0.282 251 Y C 2.314 178.346 175.900 0.220 0.000 1.152 251 Y CA 1.886 60.059 58.100 0.121 0.000 1.136 251 Y CB -0.881 37.620 38.460 0.068 0.000 0.975 251 Y HN -0.009 nan 8.280 nan 0.000 0.498 252 G N -0.428 108.422 108.800 0.083 0.000 2.446 252 G HA2 -0.334 3.633 3.960 0.012 0.000 0.217 252 G HA3 -0.334 3.633 3.960 0.012 0.000 0.217 252 G C 1.619 176.515 174.900 -0.006 0.000 1.168 252 G CA 0.929 46.013 45.100 -0.026 0.000 0.771 252 G HN 0.543 nan 8.290 nan 0.000 0.551 253 E N -0.651 119.583 120.200 0.057 0.000 2.085 253 E HA -0.213 4.144 4.350 0.012 0.000 0.194 253 E C 2.075 178.715 176.600 0.066 0.000 0.994 253 E CA 1.267 57.697 56.400 0.050 0.000 0.801 253 E CB -0.322 29.416 29.700 0.063 0.000 0.743 253 E HN 0.615 nan 8.360 nan 0.000 0.453 254 W N 1.251 122.508 121.300 -0.070 0.000 2.355 254 W HA -0.153 4.514 4.660 0.012 0.000 0.309 254 W C 1.838 178.287 176.519 -0.116 0.000 1.206 254 W CA 1.714 59.017 57.345 -0.070 0.000 1.284 254 W CB -0.325 29.116 29.460 -0.032 0.000 1.145 254 W HN 0.029 nan 8.180 nan 0.000 0.502 255 I N 0.601 121.042 120.570 -0.215 0.000 2.127 255 I HA -0.382 3.795 4.170 0.012 0.000 0.241 255 I C 2.480 178.369 176.117 -0.380 0.000 1.075 255 I CA 1.719 62.732 61.300 -0.479 0.000 1.334 255 I CB -0.900 36.895 38.000 -0.341 0.000 1.040 255 I HN 0.037 nan 8.210 nan 0.000 0.405 256 L N 0.117 121.208 121.223 -0.219 0.000 2.083 256 L HA -0.204 4.143 4.340 0.012 0.000 0.209 256 L C 2.531 179.305 176.870 -0.160 0.000 1.083 256 L CA 1.426 56.175 54.840 -0.152 0.000 0.752 256 L CB -0.618 41.394 42.059 -0.077 0.000 0.899 256 L HN 0.273 nan 8.230 nan 0.000 0.433 257 E N -0.475 119.622 120.200 -0.172 0.000 2.047 257 E HA -0.219 4.138 4.350 0.012 0.000 0.191 257 E C 2.328 178.798 176.600 -0.217 0.000 0.987 257 E CA 0.908 57.218 56.400 -0.151 0.000 0.799 257 E CB 0.008 29.646 29.700 -0.103 0.000 0.752 257 E HN 0.447 nan 8.360 nan 0.000 0.449 258 Q N 0.052 119.622 119.800 -0.384 0.000 2.084 258 Q HA -0.107 4.240 4.340 0.012 0.000 0.202 258 Q C 2.176 178.006 176.000 -0.283 0.000 0.978 258 Q CA 1.364 56.919 55.803 -0.412 0.000 0.844 258 Q CB -0.350 27.943 28.738 -0.742 0.000 0.898 258 Q HN 0.237 nan 8.270 nan 0.000 0.426 259 A N 0.354 123.010 122.820 -0.273 0.000 1.930 259 A HA 0.210 4.538 4.320 0.012 0.000 0.217 259 A C 1.185 178.695 177.584 -0.122 0.000 1.175 259 A CA 1.516 53.441 52.037 -0.187 0.000 0.627 259 A CB -0.763 18.132 19.000 -0.175 0.000 0.815 259 A HN 0.465 nan 8.150 nan 0.000 0.443 260 G N -1.590 107.143 108.800 -0.111 0.000 2.828 260 G HA2 -0.149 3.818 3.960 0.012 0.000 0.463 260 G HA3 -0.149 3.818 3.960 0.012 0.000 0.463 260 G C 0.115 174.988 174.900 -0.046 0.000 1.394 260 G CA 0.251 45.308 45.100 -0.071 0.000 0.862 260 G HN 0.330 nan 8.290 nan 0.000 0.540 261 E N 0.859 121.042 120.200 -0.029 0.000 2.164 261 E HA -0.157 4.200 4.350 0.012 0.000 0.233 261 E C 1.266 177.865 176.600 -0.001 0.000 1.073 261 E CA 2.568 58.961 56.400 -0.011 0.000 0.941 261 E CB -0.410 29.285 29.700 -0.008 0.000 0.820 261 E HN 0.991 nan 8.360 nan 0.000 0.486 262 D N -0.140 120.257 120.400 -0.005 0.000 2.225 262 D HA 0.150 4.797 4.640 0.012 0.000 0.249 262 D C -0.155 176.136 176.300 -0.015 0.000 1.052 262 D CA -0.610 53.391 54.000 0.001 0.000 0.909 262 D CB 0.656 41.457 40.800 0.002 0.000 1.186 262 D HN -0.221 nan 8.370 nan 0.000 0.431 263 K N 1.026 121.421 120.400 -0.009 0.000 3.120 263 K HA -0.087 4.240 4.320 0.012 0.000 0.275 263 K C 0.701 177.278 176.600 -0.038 0.000 0.914 263 K CA 0.206 56.475 56.287 -0.030 0.000 1.125 263 K CB -0.337 32.157 32.500 -0.011 0.000 1.053 263 K HN 0.624 nan 8.250 nan 0.000 0.450 264 E N 1.071 121.248 120.200 -0.038 0.000 2.204 264 E HA -0.102 4.255 4.350 0.012 0.000 0.194 264 E C 0.170 176.738 176.600 -0.054 0.000 0.989 264 E CA 0.680 57.057 56.400 -0.038 0.000 0.824 264 E CB 0.304 29.985 29.700 -0.032 0.000 0.756 264 E HN 0.239 nan 8.360 nan 0.000 0.477 265 N N 0.521 119.175 118.700 -0.076 0.000 2.571 265 N HA 0.131 4.878 4.740 0.012 0.000 0.298 265 N C -0.836 174.589 175.510 -0.142 0.000 1.671 265 N CA -0.109 52.883 53.050 -0.097 0.000 0.900 265 N CB 0.737 39.167 38.487 -0.095 0.000 1.365 265 N HN 0.102 nan 8.380 nan 0.000 0.493 266 L N 1.892 123.034 121.223 -0.135 0.000 2.559 266 L HA 0.058 4.405 4.340 0.012 0.000 0.282 266 L C -1.662 175.098 176.870 -0.184 0.000 1.232 266 L CA -0.705 54.028 54.840 -0.179 0.000 0.885 266 L CB 0.081 42.066 42.059 -0.123 0.000 1.131 266 L HN -0.108 nan 8.230 nan 0.000 0.498 267 P HA -0.010 nan 4.420 nan 0.000 0.268 267 P C -0.514 176.720 177.300 -0.109 0.000 1.208 267 P CA -0.258 62.733 63.100 -0.182 0.000 0.777 267 P CB 0.476 32.033 31.700 -0.238 0.000 0.875 268 S N 0.932 116.599 115.700 -0.055 0.000 2.580 268 S HA 0.021 4.498 4.470 0.012 0.000 0.266 268 S C 0.822 175.363 174.600 -0.099 0.000 1.354 268 S CA -0.160 58.004 58.200 -0.060 0.000 1.008 268 S CB 0.281 63.465 63.200 -0.027 0.000 0.898 268 S HN 0.348 nan 8.310 nan 0.000 0.555 269 D N 0.863 121.176 120.400 -0.145 0.000 2.149 269 D HA -0.085 4.563 4.640 0.012 0.000 0.198 269 D C 1.988 178.239 176.300 -0.082 0.000 0.990 269 D CA 0.900 54.726 54.000 -0.289 0.000 0.839 269 D CB -0.602 40.084 40.800 -0.189 0.000 0.948 269 D HN 0.359 nan 8.370 nan 0.000 0.460 270 V N 1.103 121.026 119.914 0.014 0.000 2.295 270 V HA -0.244 3.883 4.120 0.012 0.000 0.246 270 V C 2.257 178.442 176.094 0.152 0.000 1.049 270 V CA 1.745 64.100 62.300 0.091 0.000 1.024 270 V CB -0.419 31.435 31.823 0.052 0.000 0.648 270 V HN 0.217 nan 8.190 nan 0.000 0.447 271 E N -0.121 120.155 120.200 0.126 0.000 2.106 271 E HA -0.173 4.184 4.350 0.012 0.000 0.192 271 E C 2.228 179.016 176.600 0.313 0.000 0.984 271 E CA 1.118 57.647 56.400 0.214 0.000 0.806 271 E CB -0.197 29.644 29.700 0.235 0.000 0.750 271 E HN 0.509 nan 8.360 nan 0.000 0.458 272 L N -0.106 121.253 121.223 0.227 0.000 2.046 272 L HA -0.211 4.136 4.340 0.012 0.000 0.208 272 L C 2.465 179.599 176.870 0.439 0.000 1.077 272 L CA 1.245 56.264 54.840 0.298 0.000 0.747 272 L CB -0.425 41.507 42.059 -0.211 0.000 0.896 272 L HN 0.205 nan 8.230 nan 0.000 0.432 273 Y N 0.856 121.344 120.300 0.313 0.000 2.184 273 Y HA -0.215 4.342 4.550 0.012 0.000 0.290 273 Y C 2.613 178.603 175.900 0.150 0.000 1.129 273 Y CA 1.528 59.839 58.100 0.352 0.000 1.144 273 Y CB 0.041 38.696 38.460 0.325 0.000 0.995 273 Y HN -0.038 nan 8.280 nan 0.000 0.513 274 K N -0.117 120.449 120.400 0.275 0.000 2.063 274 K HA -0.230 4.097 4.320 0.012 0.000 0.208 274 K C 2.083 178.653 176.600 -0.050 0.000 1.048 274 K CA 1.735 58.093 56.287 0.119 0.000 0.928 274 K CB -0.149 32.423 32.500 0.121 0.000 0.713 274 K HN 0.039 nan 8.250 nan 0.000 0.442 275 K N 1.011 121.361 120.400 -0.084 0.000 2.097 275 K HA -0.036 4.291 4.320 0.012 0.000 0.205 275 K C 1.816 178.251 176.600 -0.276 0.000 1.050 275 K CA 1.286 57.399 56.287 -0.290 0.000 0.938 275 K CB -0.254 31.803 32.500 -0.737 0.000 0.718 275 K HN 0.131 nan 8.250 nan 0.000 0.442 276 A N 0.562 123.211 122.820 -0.284 0.000 1.940 276 A HA -0.103 4.224 4.320 0.012 0.000 0.219 276 A C 2.349 179.675 177.584 -0.430 0.000 1.176 276 A CA 2.057 53.727 52.037 -0.612 0.000 0.631 276 A CB -1.021 17.627 19.000 -0.588 0.000 0.814 276 A HN 0.411 nan 8.150 nan 0.000 0.446 277 A N -0.504 122.099 122.820 -0.361 0.000 1.898 277 A HA -0.170 4.157 4.320 0.012 0.000 0.216 277 A C 2.046 179.522 177.584 -0.181 0.000 1.181 277 A CA 1.730 53.611 52.037 -0.260 0.000 0.620 277 A CB -0.548 18.337 19.000 -0.191 0.000 0.819 277 A HN 0.662 nan 8.150 nan 0.000 0.442 278 E N -0.174 119.922 120.200 -0.174 0.000 2.085 278 E HA -0.147 4.210 4.350 0.012 0.000 0.194 278 E C 1.512 178.023 176.600 -0.147 0.000 0.994 278 E CA 1.107 57.421 56.400 -0.143 0.000 0.801 278 E CB -0.158 29.447 29.700 -0.159 0.000 0.743 278 E HN 0.621 nan 8.360 nan 0.000 0.453 279 L N 0.449 121.557 121.223 -0.192 0.000 2.591 279 L HA 0.034 4.381 4.340 0.012 0.000 0.228 279 L C 0.302 177.083 176.870 -0.148 0.000 1.133 279 L CA 0.052 54.795 54.840 -0.161 0.000 0.880 279 L CB 0.060 42.022 42.059 -0.161 0.000 1.033 279 L HN 0.145 nan 8.230 nan 0.000 0.450 280 D N 0.132 120.435 120.400 -0.161 0.000 2.723 280 D HA -0.148 4.499 4.640 0.012 0.000 0.236 280 D C 0.781 177.000 176.300 -0.136 0.000 1.138 280 D CA 0.899 54.822 54.000 -0.128 0.000 0.676 280 D CB -0.717 40.034 40.800 -0.081 0.000 1.069 280 D HN 0.237 nan 8.370 nan 0.000 0.430 281 V N -2.963 116.823 119.914 -0.212 0.000 3.528 281 V HA 0.282 4.409 4.120 0.012 0.000 0.294 281 V C 2.326 178.322 176.094 -0.163 0.000 1.404 281 V CA 0.084 62.265 62.300 -0.198 0.000 1.065 281 V CB -0.153 31.508 31.823 -0.271 0.000 0.904 281 V HN 0.261 nan 8.190 nan 0.000 0.435 282 L N 0.828 121.941 121.223 -0.183 0.000 2.131 282 L HA -0.019 4.328 4.340 0.012 0.000 0.210 282 L C 1.988 178.900 176.870 0.069 0.000 1.092 282 L CA 1.496 56.271 54.840 -0.109 0.000 0.759 282 L CB -0.523 41.407 42.059 -0.215 0.000 0.903 282 L HN 0.394 nan 8.230 nan 0.000 0.435 283 N N -0.750 117.973 118.700 0.039 0.000 2.383 283 N HA -0.025 4.722 4.740 0.012 0.000 0.192 283 N C -0.069 175.497 175.510 0.093 0.000 1.141 283 N CA 0.387 53.502 53.050 0.108 0.000 0.851 283 N CB -0.111 38.400 38.487 0.040 0.000 0.976 283 N HN 0.175 nan 8.380 nan 0.000 0.465 284 D N 0.273 120.687 120.400 0.022 0.000 2.392 284 D HA 0.233 4.880 4.640 0.012 0.000 0.228 284 D C -1.849 174.232 176.300 -0.364 0.000 1.074 284 D CA -2.194 51.742 54.000 -0.107 0.000 0.838 284 D CB 2.016 42.771 40.800 -0.074 0.000 1.067 284 D HN -0.095 nan 8.370 nan 0.000 0.511 285 P HA -0.121 nan 4.420 nan 0.000 0.220 285 P C 0.713 177.700 177.300 -0.523 0.000 1.144 285 P CA 1.111 63.453 63.100 -1.263 0.000 0.800 285 P CB 0.282 31.548 31.700 -0.724 0.000 0.772 286 K N -0.911 119.352 120.400 -0.227 0.000 2.504 286 K HA -0.012 4.315 4.320 0.012 0.000 0.195 286 K C 1.936 178.544 176.600 0.013 0.000 1.036 286 K CA 0.358 56.618 56.287 -0.044 0.000 0.984 286 K CB -0.541 31.961 32.500 0.004 0.000 0.788 286 K HN 0.224 nan 8.250 nan 0.000 0.488 287 I N 1.032 121.598 120.570 -0.006 0.000 2.264 287 I HA -0.244 3.933 4.170 0.012 0.000 0.248 287 I C 2.021 178.259 176.117 0.202 0.000 1.111 287 I CA 1.408 62.783 61.300 0.125 0.000 1.382 287 I CB -0.231 37.843 38.000 0.125 0.000 1.060 287 I HN 0.238 nan 8.210 nan 0.000 0.418 288 G N -0.410 108.498 108.800 0.180 0.000 2.432 288 G HA2 -0.322 3.645 3.960 0.012 0.000 0.219 288 G HA3 -0.322 3.645 3.960 0.012 0.000 0.219 288 G C 1.823 176.792 174.900 0.114 0.000 1.135 288 G CA 0.799 46.054 45.100 0.259 0.000 0.767 288 G HN 0.546 nan 8.290 nan 0.000 0.550 289 C N -0.027 119.302 119.300 0.049 0.000 2.446 289 C HA 0.042 4.509 4.460 0.012 0.000 0.277 289 C C 3.063 178.054 174.990 0.002 0.000 1.275 289 C CA 1.092 60.096 59.018 -0.023 0.000 1.727 289 C CB -0.917 26.867 27.740 0.073 0.000 2.010 289 C HN 0.249 nan 8.230 nan 0.000 0.486 290 V N 1.139 121.100 119.914 0.078 0.000 2.295 290 V HA -0.207 3.920 4.120 0.012 0.000 0.246 290 V C 2.442 178.566 176.094 0.049 0.000 1.049 290 V CA 2.195 64.550 62.300 0.091 0.000 1.024 290 V CB -0.738 31.191 31.823 0.178 0.000 0.648 290 V HN 0.574 nan 8.190 nan 0.000 0.447 291 L N 0.261 121.555 121.223 0.117 0.000 2.042 291 L HA -0.176 4.171 4.340 0.012 0.000 0.210 291 L C 2.661 179.462 176.870 -0.117 0.000 1.076 291 L CA 1.686 56.584 54.840 0.097 0.000 0.749 291 L CB -0.735 41.556 42.059 0.386 0.000 0.893 291 L HN 0.365 nan 8.230 nan 0.000 0.432 292 A N -0.940 121.748 122.820 -0.219 0.000 2.067 292 A HA -0.196 4.131 4.320 0.012 0.000 0.219 292 A C 2.103 179.540 177.584 -0.245 0.000 1.158 292 A CA 1.264 53.052 52.037 -0.415 0.000 0.661 292 A CB -0.291 18.136 19.000 -0.955 0.000 0.801 292 A HN 0.528 nan 8.150 nan 0.000 0.452 293 Q N -2.181 117.546 119.800 -0.122 0.000 2.392 293 Q HA 0.066 4.413 4.340 0.012 0.000 0.203 293 Q C 1.294 177.305 176.000 0.019 0.000 0.917 293 Q CA 0.595 56.423 55.803 0.042 0.000 0.939 293 Q CB 0.179 28.969 28.738 0.087 0.000 1.063 293 Q HN 0.736 nan 8.270 nan 0.000 0.516 294 C N -0.909 118.309 119.300 -0.136 0.000 3.123 294 C HA 0.223 4.690 4.460 0.012 0.000 0.399 294 C C 1.959 176.772 174.990 -0.293 0.000 1.320 294 C CA -0.231 58.693 59.018 -0.156 0.000 1.949 294 C CB 0.023 27.669 27.740 -0.158 0.000 2.692 294 C HN 0.420 nan 8.230 nan 0.000 0.623 295 L N -0.159 120.716 121.223 -0.580 0.000 2.395 295 L HA 0.149 4.496 4.340 0.012 0.000 0.218 295 L C -0.127 176.323 176.870 -0.701 0.000 1.130 295 L CA 1.094 55.452 54.840 -0.803 0.000 0.826 295 L CB -0.188 41.111 42.059 -1.266 0.000 0.941 295 L HN 0.215 nan 8.230 nan 0.000 0.451 296 F N -0.391 119.453 119.950 -0.176 0.000 2.579 296 F HA 0.427 4.962 4.527 0.014 0.000 0.324 296 F C 0.146 175.898 175.800 -0.081 0.000 1.058 296 F CA -1.714 56.149 58.000 -0.228 0.000 0.944 296 F CB 1.254 39.925 39.000 -0.547 0.000 1.245 296 F HN -0.119 nan 8.300 nan 0.000 0.477 297 D N -1.196 119.332 120.400 0.214 0.000 3.224 297 D HA 0.194 4.841 4.640 0.012 0.000 0.268 297 D C 0.667 177.055 176.300 0.147 0.000 1.310 297 D CA -0.389 53.728 54.000 0.195 0.000 1.035 297 D CB 0.065 40.940 40.800 0.125 0.000 1.293 297 D HN 0.294 nan 8.370 nan 0.000 0.630 298 E N -0.412 119.831 120.200 0.071 0.000 2.209 298 E HA -0.171 4.186 4.350 0.012 0.000 0.196 298 E C 0.296 176.924 176.600 0.046 0.000 0.993 298 E CA 1.304 57.732 56.400 0.048 0.000 0.819 298 E CB -0.196 29.530 29.700 0.044 0.000 0.745 298 E HN 0.475 nan 8.360 nan 0.000 0.477 299 D N 0.372 120.803 120.400 0.053 0.000 2.370 299 D HA 0.047 4.694 4.640 0.012 0.000 0.230 299 D C 1.505 177.815 176.300 0.017 0.000 1.143 299 D CA -0.166 53.854 54.000 0.034 0.000 0.834 299 D CB -0.397 40.427 40.800 0.040 0.000 0.944 299 D HN 0.115 nan 8.370 nan 0.000 0.504 300 I N -0.642 119.923 120.570 -0.009 0.000 2.194 300 I HA -0.307 3.870 4.170 0.012 0.000 0.246 300 I C 1.608 177.587 176.117 -0.231 0.000 1.093 300 I CA 1.053 62.251 61.300 -0.171 0.000 1.355 300 I CB 0.186 38.036 38.000 -0.250 0.000 1.046 300 I HN -0.052 nan 8.210 nan 0.000 0.413 301 V N 1.532 121.367 119.914 -0.131 0.000 2.287 301 V HA -0.349 3.778 4.120 0.012 0.000 0.248 301 V C 2.293 178.328 176.094 -0.098 0.000 1.053 301 V CA 2.562 64.787 62.300 -0.124 0.000 1.027 301 V CB -1.270 30.505 31.823 -0.080 0.000 0.646 301 V HN 0.607 nan 8.190 nan 0.000 0.447 302 N N 0.407 119.074 118.700 -0.056 0.000 2.142 302 N HA -0.199 4.548 4.740 0.012 0.000 0.186 302 N C 1.777 177.284 175.510 -0.005 0.000 1.023 302 N CA 1.891 54.923 53.050 -0.030 0.000 0.852 302 N CB -0.211 38.267 38.487 -0.015 0.000 0.998 302 N HN 0.584 nan 8.380 nan 0.000 0.424 303 E N -0.174 120.042 120.200 0.027 0.000 2.204 303 E HA -0.100 4.257 4.350 0.012 0.000 0.194 303 E C 1.849 178.613 176.600 0.273 0.000 0.989 303 E CA 0.586 57.089 56.400 0.172 0.000 0.824 303 E CB -0.098 29.821 29.700 0.366 0.000 0.756 303 E HN 0.472 nan 8.360 nan 0.000 0.477 304 I N 0.381 120.947 120.570 -0.006 0.000 2.614 304 I HA -0.170 4.007 4.170 0.012 0.000 0.258 304 I C 1.714 177.988 176.117 0.261 0.000 1.189 304 I CA 0.488 61.811 61.300 0.039 0.000 1.462 304 I CB 0.158 37.944 38.000 -0.356 0.000 1.092 304 I HN 0.022 nan 8.210 nan 0.000 0.442 305 A N -0.642 122.253 122.820 0.125 0.000 2.345 305 A HA 0.116 4.443 4.320 0.012 0.000 0.225 305 A C 1.564 179.174 177.584 0.043 0.000 1.243 305 A CA -0.015 52.077 52.037 0.092 0.000 0.875 305 A CB -0.313 18.699 19.000 0.020 0.000 0.929 305 A HN 0.438 nan 8.150 nan 0.000 0.502 306 E N -0.266 119.932 120.200 -0.004 0.000 2.463 306 E HA 0.065 4.423 4.350 0.012 0.000 0.193 306 E C -0.267 176.032 176.600 -0.503 0.000 1.041 306 E CA 0.063 56.307 56.400 -0.259 0.000 0.879 306 E CB 0.115 29.609 29.700 -0.342 0.000 0.997 306 E HN 0.693 nan 8.360 nan 0.000 0.478 307 H N -0.540 118.499 119.070 -0.051 0.000 2.651 307 H HA 0.219 4.782 4.556 0.012 0.000 0.241 307 H C 0.530 175.733 175.328 -0.208 0.000 1.225 307 H CA -0.272 55.624 56.048 -0.253 0.000 0.942 307 H CB 0.449 29.813 29.762 -0.664 0.000 1.996 307 H HN 0.054 nan 8.280 nan 0.000 0.600 308 N N 1.652 120.374 118.700 0.037 0.000 2.084 308 N HA -0.116 4.631 4.740 0.012 0.000 0.190 308 N C 2.129 177.682 175.510 0.072 0.000 1.030 308 N CA 1.495 54.600 53.050 0.091 0.000 0.849 308 N CB -0.029 38.491 38.487 0.055 0.000 1.012 308 N HN 0.405 nan 8.380 nan 0.000 0.423 309 A N 0.594 123.440 122.820 0.044 0.000 1.902 309 A HA -0.127 4.200 4.320 0.012 0.000 0.217 309 A C 2.141 179.765 177.584 0.067 0.000 1.181 309 A CA 1.004 53.063 52.037 0.036 0.000 0.623 309 A CB -0.973 18.037 19.000 0.016 0.000 0.818 309 A HN 0.286 nan 8.150 nan 0.000 0.443 310 F N 0.043 119.949 119.950 -0.074 0.000 2.069 310 F HA -0.190 4.344 4.527 0.011 0.000 0.298 310 F C 1.870 177.696 175.800 0.043 0.000 1.113 310 F CA 1.722 59.690 58.000 -0.054 0.000 1.214 310 F CB -0.547 38.369 39.000 -0.140 0.000 0.978 310 F HN 0.213 nan 8.300 nan 0.000 0.474 311 F N 0.686 120.621 119.950 -0.024 0.000 2.171 311 F HA -0.141 4.393 4.527 0.011 0.000 0.300 311 F C 2.624 178.306 175.800 -0.197 0.000 1.090 311 F CA 1.629 59.511 58.000 -0.197 0.000 1.293 311 F CB -1.789 37.136 39.000 -0.126 0.000 1.013 311 F HN -0.064 nan 8.300 nan 0.000 0.486 312 T N 0.513 115.101 114.554 0.057 0.000 2.788 312 T HA -0.202 4.155 4.350 0.012 0.000 0.268 312 T C 1.902 176.564 174.700 -0.063 0.000 1.044 312 T CA 1.704 63.795 62.100 -0.015 0.000 1.139 312 T CB -0.285 68.578 68.868 -0.009 0.000 0.867 312 T HN 0.420 nan 8.240 nan 0.000 0.454 313 K N 0.374 120.730 120.400 -0.074 0.000 2.361 313 K HA 0.168 4.495 4.320 0.012 0.000 0.196 313 K C 1.870 178.427 176.600 -0.072 0.000 1.039 313 K CA 0.511 56.752 56.287 -0.076 0.000 1.001 313 K CB 0.060 32.501 32.500 -0.097 0.000 0.795 313 K HN 0.243 nan 8.250 nan 0.000 0.495 314 I N 1.466 121.941 120.570 -0.159 0.000 2.628 314 I HA 0.021 4.198 4.170 0.012 0.000 0.255 314 I C 1.034 176.991 176.117 -0.267 0.000 1.119 314 I CA 0.399 61.580 61.300 -0.199 0.000 1.448 314 I CB -0.026 37.755 38.000 -0.364 0.000 1.133 314 I HN 0.108 nan 8.210 nan 0.000 0.438 315 L N 2.774 123.878 121.223 -0.199 0.000 2.399 315 L HA 0.112 4.459 4.340 0.012 0.000 0.257 315 L C 1.307 178.004 176.870 -0.288 0.000 1.236 315 L CA -0.284 54.447 54.840 -0.183 0.000 1.144 315 L CB 0.191 42.183 42.059 -0.110 0.000 1.379 315 L HN 0.041 nan 8.230 nan 0.000 0.414 316 V N -1.806 117.723 119.914 -0.643 0.000 3.608 316 V HA 0.141 4.268 4.120 0.012 0.000 0.269 316 V C 0.916 176.865 176.094 -0.241 0.000 1.245 316 V CA 0.615 62.656 62.300 -0.431 0.000 1.138 316 V CB -0.262 31.283 31.823 -0.463 0.000 0.841 316 V HN 0.703 nan 8.190 nan 0.000 0.451 317 T N -4.684 109.796 114.554 -0.123 0.000 2.841 317 T HA 0.577 4.934 4.350 0.012 0.000 0.296 317 T C -2.569 172.214 174.700 0.139 0.000 1.166 317 T CA -1.228 60.916 62.100 0.072 0.000 1.007 317 T CB 1.680 70.654 68.868 0.177 0.000 1.253 317 T HN -0.051 nan 8.240 nan 0.000 0.511 318 P HA -0.022 nan 4.420 nan 0.000 0.219 318 P C 1.225 178.609 177.300 0.140 0.000 1.146 318 P CA 0.897 64.059 63.100 0.105 0.000 0.808 318 P CB 0.168 31.917 31.700 0.082 0.000 0.779 319 E N -1.263 119.039 120.200 0.170 0.000 2.152 319 E HA -0.174 4.183 4.350 0.012 0.000 0.192 319 E C 1.612 178.295 176.600 0.140 0.000 0.983 319 E CA 1.262 57.746 56.400 0.140 0.000 0.818 319 E CB -0.915 28.841 29.700 0.094 0.000 0.758 319 E HN 0.305 nan 8.360 nan 0.000 0.467 320 Y N 0.843 121.173 120.300 0.050 0.000 2.181 320 Y HA -0.125 4.432 4.550 0.011 0.000 0.288 320 Y C 2.227 178.154 175.900 0.045 0.000 1.146 320 Y CA 1.565 59.693 58.100 0.046 0.000 1.164 320 Y CB 0.018 38.487 38.460 0.014 0.000 0.982 320 Y HN 0.130 nan 8.280 nan 0.000 0.515 321 E N 0.286 120.594 120.200 0.180 0.000 2.077 321 E HA -0.240 4.117 4.350 0.012 0.000 0.193 321 E C 2.091 178.743 176.600 0.087 0.000 0.989 321 E CA 1.124 57.572 56.400 0.080 0.000 0.800 321 E CB -0.144 29.574 29.700 0.030 0.000 0.746 321 E HN 0.376 nan 8.360 nan 0.000 0.452 322 K N 1.020 121.484 120.400 0.108 0.000 2.063 322 K HA -0.167 4.160 4.320 0.012 0.000 0.208 322 K C 1.914 178.535 176.600 0.034 0.000 1.048 322 K CA 1.261 57.618 56.287 0.117 0.000 0.928 322 K CB 0.026 32.642 32.500 0.193 0.000 0.713 322 K HN 0.027 nan 8.250 nan 0.000 0.442 323 N N 0.056 118.807 118.700 0.085 0.000 2.166 323 N HA -0.169 4.579 4.740 0.012 0.000 0.186 323 N C 1.752 177.168 175.510 -0.156 0.000 1.019 323 N CA 1.179 54.228 53.050 -0.002 0.000 0.856 323 N CB -0.217 38.325 38.487 0.092 0.000 0.993 323 N HN 0.181 nan 8.380 nan 0.000 0.426 324 F N 1.967 121.813 119.950 -0.172 0.000 2.095 324 F HA -0.163 4.370 4.527 0.011 0.000 0.298 324 F C 2.368 177.981 175.800 -0.312 0.000 1.104 324 F CA 1.276 59.149 58.000 -0.212 0.000 1.232 324 F CB -0.070 38.796 39.000 -0.223 0.000 0.987 324 F HN -0.078 nan 8.300 nan 0.000 0.475 325 M N 0.368 119.861 119.600 -0.178 0.000 2.159 325 M HA -0.104 4.383 4.480 0.012 0.000 0.263 325 M C 2.552 178.523 176.300 -0.549 0.000 1.063 325 M CA 1.451 56.472 55.300 -0.465 0.000 1.110 325 M CB -2.317 29.973 32.600 -0.516 0.000 1.374 325 M HN 0.320 nan 8.290 nan 0.000 0.411 326 G N -0.287 108.019 108.800 -0.823 0.000 2.422 326 G HA2 -0.097 3.870 3.960 0.012 0.000 0.218 326 G HA3 -0.097 3.870 3.960 0.012 0.000 0.218 326 G C 1.594 176.137 174.900 -0.595 0.000 1.146 326 G CA 1.008 45.271 45.100 -1.394 0.000 0.769 326 G HN 0.554 nan 8.290 nan 0.000 0.547 327 G N 1.025 109.538 108.800 -0.478 0.000 2.408 327 G HA2 -0.114 3.853 3.960 0.012 0.000 0.217 327 G HA3 -0.114 3.853 3.960 0.012 0.000 0.217 327 G C 1.648 176.430 174.900 -0.196 0.000 1.150 327 G CA 0.687 45.630 45.100 -0.263 0.000 0.776 327 G HN 0.302 nan 8.290 nan 0.000 0.542 328 I N 1.139 121.502 120.570 -0.345 0.000 2.226 328 I HA -0.139 4.038 4.170 0.012 0.000 0.245 328 I C 2.469 178.626 176.117 0.066 0.000 1.100 328 I CA 1.316 62.505 61.300 -0.184 0.000 1.374 328 I CB -0.972 36.829 38.000 -0.332 0.000 1.057 328 I HN 0.363 nan 8.210 nan 0.000 0.413 329 E N 0.978 121.224 120.200 0.077 0.000 2.077 329 E HA -0.210 4.147 4.350 0.012 0.000 0.193 329 E C 2.380 179.085 176.600 0.175 0.000 0.989 329 E CA 1.033 57.573 56.400 0.233 0.000 0.800 329 E CB 0.111 30.003 29.700 0.321 0.000 0.746 329 E HN 0.397 nan 8.360 nan 0.000 0.452 330 R N -0.504 120.081 120.500 0.143 0.000 2.075 330 R HA -0.116 4.231 4.340 0.012 0.000 0.232 330 R C 2.323 178.725 176.300 0.171 0.000 1.126 330 R CA 1.313 57.501 56.100 0.146 0.000 0.963 330 R CB -0.436 29.946 30.300 0.138 0.000 0.858 330 R HN 0.231 nan 8.270 nan 0.000 0.435 331 F N 1.571 121.558 119.950 0.060 0.000 2.095 331 F HA -0.184 4.349 4.527 0.011 0.000 0.298 331 F C 1.841 177.747 175.800 0.177 0.000 1.104 331 F CA 1.544 59.621 58.000 0.130 0.000 1.232 331 F CB -0.132 38.921 39.000 0.088 0.000 0.987 331 F HN -0.108 nan 8.300 nan 0.000 0.475 332 L N -0.555 120.792 121.223 0.207 0.000 2.095 332 L HA -0.002 4.345 4.340 0.012 0.000 0.204 332 L C 2.766 179.656 176.870 0.034 0.000 1.080 332 L CA 1.172 56.069 54.840 0.094 0.000 0.759 332 L CB -1.429 40.739 42.059 0.181 0.000 0.914 332 L HN 0.312 nan 8.230 nan 0.000 0.439 333 G N -0.233 108.606 108.800 0.065 0.000 2.403 333 G HA2 -0.088 3.879 3.960 0.012 0.000 0.216 333 G HA3 -0.088 3.879 3.960 0.012 0.000 0.216 333 G C 1.557 176.457 174.900 -0.000 0.000 1.154 333 G CA 0.387 45.511 45.100 0.039 0.000 0.784 333 G HN 0.202 nan 8.290 nan 0.000 0.538 334 L N -1.169 120.047 121.223 -0.012 0.000 2.388 334 L HA 0.337 4.684 4.340 0.012 0.000 0.209 334 L C 2.442 179.239 176.870 -0.122 0.000 1.061 334 L CA 0.507 55.322 54.840 -0.041 0.000 0.834 334 L CB 0.232 42.287 42.059 -0.006 0.000 1.029 334 L HN 0.038 nan 8.230 nan 0.000 0.473 335 E N -1.310 118.768 120.200 -0.202 0.000 2.290 335 E HA 0.094 4.451 4.350 0.012 0.000 0.197 335 E C 0.226 176.365 176.600 -0.769 0.000 0.948 335 E CA 0.592 56.718 56.400 -0.457 0.000 0.895 335 E CB 0.616 30.043 29.700 -0.454 0.000 0.865 335 E HN 0.271 nan 8.360 nan 0.000 0.486 336 H N -0.348 118.522 119.070 -0.334 0.000 2.511 336 H HA 0.265 4.829 4.556 0.012 0.000 0.228 336 H C 0.222 175.442 175.328 -0.181 0.000 1.424 336 H CA -0.100 55.756 56.048 -0.320 0.000 1.321 336 H CB 0.598 30.001 29.762 -0.599 0.000 1.720 336 H HN -0.025 nan 8.280 nan 0.000 0.512 337 K N 0.582 120.950 120.400 -0.054 0.000 2.211 337 K HA -0.132 4.195 4.320 0.012 0.000 0.204 337 K C 1.538 178.140 176.600 0.003 0.000 1.047 337 K CA 1.585 57.861 56.287 -0.018 0.000 0.935 337 K CB 0.220 32.704 32.500 -0.026 0.000 0.728 337 K HN 0.425 nan 8.250 nan 0.000 0.452 338 D N 0.799 121.201 120.400 0.004 0.000 2.378 338 D HA -0.159 4.488 4.640 0.012 0.000 0.222 338 D C 1.314 177.631 176.300 0.028 0.000 0.980 338 D CA 0.810 54.819 54.000 0.015 0.000 0.907 338 D CB -0.076 40.732 40.800 0.014 0.000 0.899 338 D HN 0.250 nan 8.370 nan 0.000 0.527 339 L N -0.116 121.130 121.223 0.038 0.000 2.640 339 L HA 0.253 4.600 4.340 0.012 0.000 0.230 339 L C 2.272 179.176 176.870 0.056 0.000 1.123 339 L CA -0.228 54.641 54.840 0.048 0.000 0.900 339 L CB 0.066 42.161 42.059 0.060 0.000 1.146 339 L HN -0.123 nan 8.230 nan 0.000 0.484 340 I N 1.278 121.878 120.570 0.050 0.000 2.194 340 I HA -0.222 3.955 4.170 0.012 0.000 0.246 340 I C -0.340 175.806 176.117 0.048 0.000 1.093 340 I CA 1.529 62.863 61.300 0.057 0.000 1.355 340 I CB -1.083 36.945 38.000 0.047 0.000 1.046 340 I HN 0.227 nan 8.210 nan 0.000 0.413 341 P HA -0.150 nan 4.420 nan 0.000 0.222 341 P C 1.466 178.778 177.300 0.021 0.000 1.142 341 P CA 1.263 64.379 63.100 0.027 0.000 0.788 341 P CB -0.049 31.663 31.700 0.020 0.000 0.767 342 L N -2.151 119.085 121.223 0.022 0.000 2.599 342 L HA 0.002 4.349 4.340 0.012 0.000 0.230 342 L C 2.038 178.903 176.870 -0.008 0.000 1.141 342 L CA -0.007 54.835 54.840 0.003 0.000 0.877 342 L CB -0.636 41.426 42.059 0.004 0.000 1.009 342 L HN 0.013 nan 8.230 nan 0.000 0.447 343 L N 1.559 122.795 121.223 0.021 0.000 2.013 343 L HA -0.108 4.239 4.340 0.012 0.000 0.212 343 L C -0.408 176.447 176.870 -0.025 0.000 1.073 343 L CA 2.265 57.120 54.840 0.025 0.000 0.753 343 L CB -1.358 40.760 42.059 0.097 0.000 0.890 343 L HN 0.086 nan 8.230 nan 0.000 0.432 344 P HA -0.206 nan 4.420 nan 0.000 0.215 344 P C 1.509 178.701 177.300 -0.181 0.000 1.157 344 P CA 1.611 64.681 63.100 -0.050 0.000 0.874 344 P CB 0.007 31.719 31.700 0.021 0.000 0.790 345 K N -0.482 119.842 120.400 -0.128 0.000 2.155 345 K HA -0.022 4.305 4.320 0.012 0.000 0.203 345 K C 1.960 178.444 176.600 -0.193 0.000 1.052 345 K CA 0.872 57.065 56.287 -0.158 0.000 0.948 345 K CB -0.969 31.472 32.500 -0.099 0.000 0.728 345 K HN 0.016 nan 8.250 nan 0.000 0.448 346 I N 0.471 120.940 120.570 -0.168 0.000 2.151 346 I HA -0.342 3.835 4.170 0.012 0.000 0.243 346 I C 1.908 177.882 176.117 -0.239 0.000 1.080 346 I CA 1.320 62.509 61.300 -0.185 0.000 1.339 346 I CB -0.273 37.634 38.000 -0.155 0.000 1.039 346 I HN 0.133 nan 8.210 nan 0.000 0.409 347 L N -0.339 120.690 121.223 -0.324 0.000 2.046 347 L HA -0.184 4.163 4.340 0.012 0.000 0.208 347 L C 2.606 179.024 176.870 -0.754 0.000 1.077 347 L CA 0.877 55.412 54.840 -0.509 0.000 0.747 347 L CB -0.705 40.986 42.059 -0.614 0.000 0.896 347 L HN 0.086 nan 8.230 nan 0.000 0.432 348 V N -0.389 119.031 119.914 -0.823 0.000 2.282 348 V HA -0.318 3.809 4.120 0.012 0.000 0.249 348 V C 2.658 178.639 176.094 -0.188 0.000 1.057 348 V CA 1.724 63.706 62.300 -0.529 0.000 1.032 348 V CB -0.551 31.069 31.823 -0.339 0.000 0.645 348 V HN 0.502 nan 8.190 nan 0.000 0.447 349 Q N -0.597 119.098 119.800 -0.174 0.000 2.084 349 Q HA -0.137 4.210 4.340 0.012 0.000 0.202 349 Q C 2.314 178.279 176.000 -0.059 0.000 0.978 349 Q CA 1.596 57.344 55.803 -0.092 0.000 0.844 349 Q CB -0.376 28.304 28.738 -0.098 0.000 0.898 349 Q HN 0.569 nan 8.270 nan 0.000 0.426 350 L N -0.597 120.575 121.223 -0.085 0.000 2.056 350 L HA -0.199 4.148 4.340 0.012 0.000 0.207 350 L C 2.448 179.323 176.870 0.009 0.000 1.078 350 L CA 1.261 56.063 54.840 -0.062 0.000 0.749 350 L CB -0.605 41.399 42.059 -0.091 0.000 0.901 350 L HN 0.184 nan 8.230 nan 0.000 0.433 351 Y N 1.152 121.409 120.300 -0.073 0.000 2.133 351 Y HA -0.226 4.332 4.550 0.013 0.000 0.287 351 Y C 2.493 178.423 175.900 0.049 0.000 1.134 351 Y CA 1.679 59.810 58.100 0.052 0.000 1.133 351 Y CB -0.195 38.395 38.460 0.216 0.000 0.987 351 Y HN 0.170 nan 8.280 nan 0.000 0.502 352 N N 0.453 119.183 118.700 0.050 0.000 2.309 352 N HA -0.157 4.590 4.740 0.012 0.000 0.182 352 N C 0.726 176.184 175.510 -0.086 0.000 1.018 352 N CA 1.230 54.252 53.050 -0.047 0.000 0.876 352 N CB -0.374 38.136 38.487 0.037 0.000 0.972 352 N HN 0.524 nan 8.380 nan 0.000 0.434 353 N N 1.103 119.768 118.700 -0.057 0.000 2.270 353 N HA -0.014 4.733 4.740 0.012 0.000 0.198 353 N C -0.757 174.722 175.510 -0.052 0.000 1.117 353 N CA 0.116 53.143 53.050 -0.038 0.000 0.845 353 N CB 0.461 38.950 38.487 0.003 0.000 0.980 353 N HN 0.100 nan 8.380 nan 0.000 0.486 354 D N 0.578 120.919 120.400 -0.098 0.000 2.723 354 D HA -0.195 4.453 4.640 0.012 0.000 0.236 354 D C 1.021 177.278 176.300 -0.072 0.000 1.138 354 D CA 0.414 54.357 54.000 -0.096 0.000 0.676 354 D CB -1.229 39.519 40.800 -0.086 0.000 1.069 354 D HN 0.444 nan 8.370 nan 0.000 0.430 355 I N -0.650 119.869 120.570 -0.084 0.000 2.494 355 I HA -0.038 4.139 4.170 0.012 0.000 0.250 355 I C 1.117 177.107 176.117 -0.212 0.000 1.112 355 I CA 0.742 61.951 61.300 -0.152 0.000 1.438 355 I CB 0.229 38.103 38.000 -0.210 0.000 1.111 355 I HN 0.031 nan 8.210 nan 0.000 0.431 356 I N 0.587 121.071 120.570 -0.143 0.000 2.545 356 I HA 0.174 4.351 4.170 0.012 0.000 0.292 356 I C 0.333 176.458 176.117 0.014 0.000 1.040 356 I CA -0.575 60.670 61.300 -0.092 0.000 1.068 356 I CB 1.739 39.681 38.000 -0.097 0.000 1.251 356 I HN 0.058 nan 8.210 nan 0.000 0.424 357 S N 3.744 119.464 115.700 0.034 0.000 2.573 357 S HA 0.041 4.518 4.470 0.012 0.000 0.277 357 S C 1.155 175.851 174.600 0.160 0.000 1.346 357 S CA -0.057 58.193 58.200 0.083 0.000 1.034 357 S CB 1.120 64.360 63.200 0.065 0.000 0.879 357 S HN 0.764 nan 8.310 nan 0.000 0.528 358 E N 1.213 121.544 120.200 0.219 0.000 2.118 358 E HA -0.254 4.104 4.350 0.012 0.000 0.195 358 E C 1.339 178.046 176.600 0.178 0.000 0.992 358 E CA 1.717 58.277 56.400 0.267 0.000 0.804 358 E CB -0.221 29.647 29.700 0.280 0.000 0.741 358 E HN 0.811 nan 8.360 nan 0.000 0.458 359 E N 0.650 120.929 120.200 0.132 0.000 2.058 359 E HA -0.216 4.141 4.350 0.012 0.000 0.194 359 E C 1.900 178.573 176.600 0.122 0.000 0.997 359 E CA 1.558 58.022 56.400 0.107 0.000 0.801 359 E CB -0.209 29.540 29.700 0.083 0.000 0.746 359 E HN 0.278 nan 8.360 nan 0.000 0.450 360 E N 0.382 120.656 120.200 0.123 0.000 2.107 360 E HA -0.064 4.293 4.350 0.012 0.000 0.191 360 E C 1.847 178.553 176.600 0.176 0.000 0.982 360 E CA 0.782 57.263 56.400 0.134 0.000 0.809 360 E CB -0.211 29.547 29.700 0.097 0.000 0.756 360 E HN 0.281 nan 8.360 nan 0.000 0.459 361 I N -0.026 120.653 120.570 0.182 0.000 2.226 361 I HA -0.277 3.900 4.170 0.012 0.000 0.245 361 I C 2.209 178.491 176.117 0.275 0.000 1.100 361 I CA 0.849 62.294 61.300 0.241 0.000 1.374 361 I CB -0.280 37.896 38.000 0.294 0.000 1.057 361 I HN 0.227 nan 8.210 nan 0.000 0.413 362 M N 0.088 119.812 119.600 0.206 0.000 2.117 362 M HA -0.187 4.301 4.480 0.012 0.000 0.262 362 M C 2.420 178.813 176.300 0.154 0.000 1.065 362 M CA 1.775 57.168 55.300 0.155 0.000 1.114 362 M CB -1.167 31.494 32.600 0.102 0.000 1.361 362 M HN 0.193 nan 8.290 nan 0.000 0.408 363 R N -1.154 119.445 120.500 0.165 0.000 2.073 363 R HA -0.171 4.176 4.340 0.012 0.000 0.234 363 R C 2.155 178.569 176.300 0.190 0.000 1.134 363 R CA 1.512 57.705 56.100 0.155 0.000 0.952 363 R CB -0.643 29.750 30.300 0.155 0.000 0.850 363 R HN 0.228 nan 8.270 nan 0.000 0.433 364 F N 0.629 120.631 119.950 0.087 0.000 2.161 364 F HA -0.107 4.426 4.527 0.010 0.000 0.300 364 F C 1.992 177.840 175.800 0.079 0.000 1.089 364 F CA 1.844 59.894 58.000 0.083 0.000 1.282 364 F CB -0.325 38.721 39.000 0.078 0.000 1.010 364 F HN 0.016 nan 8.300 nan 0.000 0.485 365 G N -2.138 106.772 108.800 0.183 0.000 3.042 365 G HA2 0.029 3.996 3.960 0.012 0.000 0.212 365 G HA3 0.029 3.996 3.960 0.012 0.000 0.212 365 G C 1.100 176.020 174.900 0.033 0.000 1.166 365 G CA 0.787 45.940 45.100 0.089 0.000 0.767 365 G HN 0.445 nan 8.290 nan 0.000 0.546 366 T N -3.740 110.830 114.554 0.027 0.000 2.975 366 T HA 0.372 4.729 4.350 0.012 0.000 0.261 366 T C 0.510 175.209 174.700 -0.002 0.000 0.984 366 T CA -0.206 61.904 62.100 0.016 0.000 0.911 366 T CB 0.793 69.680 68.868 0.033 0.000 1.127 366 T HN -0.074 nan 8.240 nan 0.000 0.514 367 K N 2.282 122.672 120.400 -0.016 0.000 2.426 367 K HA 0.590 4.917 4.320 0.012 0.000 0.251 367 K C -0.498 176.068 176.600 -0.057 0.000 0.941 367 K CA -0.408 55.868 56.287 -0.018 0.000 0.808 367 K CB 2.348 34.856 32.500 0.013 0.000 1.265 367 K HN 0.349 nan 8.250 nan 0.000 0.432 368 S N -0.178 115.495 115.700 -0.046 0.000 2.652 368 S HA 0.583 5.060 4.470 0.012 0.000 0.270 368 S C -0.009 174.583 174.600 -0.014 0.000 1.243 368 S CA -0.520 57.647 58.200 -0.055 0.000 0.999 368 S CB 1.571 64.746 63.200 -0.041 0.000 0.973 368 S HN 0.490 nan 8.310 nan 0.000 0.544 369 S N -0.429 115.275 115.700 0.006 0.000 2.541 369 S HA 0.451 4.928 4.470 0.012 0.000 0.271 369 S C -0.412 174.209 174.600 0.035 0.000 1.133 369 S CA -0.885 57.338 58.200 0.039 0.000 0.876 369 S CB 1.377 64.641 63.200 0.107 0.000 1.105 369 S HN 0.755 nan 8.310 nan 0.000 0.470 370 K N 1.676 122.078 120.400 0.003 0.000 2.374 370 K HA 0.148 4.475 4.320 0.012 0.000 0.196 370 K C 1.363 177.927 176.600 -0.059 0.000 1.023 370 K CA -0.106 56.174 56.287 -0.012 0.000 1.103 370 K CB 0.154 32.640 32.500 -0.022 0.000 0.848 370 K HN 0.360 nan 8.250 nan 0.000 0.528 371 K N 0.549 120.876 120.400 -0.121 0.000 2.057 371 K HA -0.059 4.268 4.320 0.012 0.000 0.206 371 K C 0.878 177.160 176.600 -0.531 0.000 1.050 371 K CA 1.685 57.734 56.287 -0.396 0.000 0.935 371 K CB 0.078 32.200 32.500 -0.630 0.000 0.715 371 K HN 0.044 nan 8.250 nan 0.000 0.439 372 F N -1.129 118.849 119.950 0.047 0.000 2.637 372 F HA 0.225 4.760 4.527 0.012 0.000 0.284 372 F C 0.451 176.279 175.800 0.047 0.000 1.105 372 F CA -0.186 57.846 58.000 0.053 0.000 1.356 372 F CB 0.622 39.672 39.000 0.083 0.000 1.096 372 F HN -0.151 nan 8.300 nan 0.000 0.616 373 V N -3.707 116.329 119.914 0.204 0.000 3.130 373 V HA 0.663 4.790 4.120 0.012 0.000 0.310 373 V C -2.895 173.238 176.094 0.065 0.000 1.158 373 V CA -3.005 59.367 62.300 0.119 0.000 1.029 373 V CB 1.472 33.366 31.823 0.118 0.000 1.057 373 V HN -0.291 nan 8.190 nan 0.000 0.436 374 P HA 0.152 nan 4.420 nan 0.000 0.268 374 P C 0.610 177.921 177.300 0.018 0.000 1.208 374 P CA -0.037 63.075 63.100 0.020 0.000 0.777 374 P CB 0.552 32.260 31.700 0.013 0.000 0.875 375 K N 1.946 122.350 120.400 0.008 0.000 2.074 375 K HA -0.242 4.085 4.320 0.012 0.000 0.209 375 K C 1.464 178.063 176.600 -0.001 0.000 1.048 375 K CA 1.580 57.869 56.287 0.002 0.000 0.926 375 K CB -0.072 32.426 32.500 -0.003 0.000 0.713 375 K HN 0.363 nan 8.250 nan 0.000 0.444 376 E N 0.289 120.489 120.200 -0.000 0.000 2.153 376 E HA -0.131 4.226 4.350 0.012 0.000 0.194 376 E C 2.084 178.683 176.600 -0.001 0.000 0.988 376 E CA 0.887 57.285 56.400 -0.002 0.000 0.811 376 E CB -0.150 29.549 29.700 -0.002 0.000 0.746 376 E HN 0.169 nan 8.360 nan 0.000 0.466 377 V N 0.917 120.835 119.914 0.007 0.000 2.358 377 V HA -0.195 3.932 4.120 0.012 0.000 0.246 377 V C 2.546 178.647 176.094 0.011 0.000 1.047 377 V CA 1.760 64.068 62.300 0.013 0.000 1.035 377 V CB -0.567 31.271 31.823 0.025 0.000 0.658 377 V HN 0.236 nan 8.190 nan 0.000 0.452 378 S N -0.347 115.357 115.700 0.008 0.000 2.359 378 S HA -0.260 4.217 4.470 0.012 0.000 0.224 378 S C 2.079 176.642 174.600 -0.062 0.000 1.035 378 S CA 1.940 60.128 58.200 -0.021 0.000 1.018 378 S CB -0.198 62.996 63.200 -0.010 0.000 0.876 378 S HN 0.625 nan 8.310 nan 0.000 0.448 379 K N 0.799 121.174 120.400 -0.041 0.000 2.057 379 K HA -0.089 4.238 4.320 0.012 0.000 0.207 379 K C 2.367 178.945 176.600 -0.037 0.000 1.049 379 K CA 1.382 57.642 56.287 -0.044 0.000 0.931 379 K CB -0.176 32.308 32.500 -0.026 0.000 0.714 379 K HN 0.329 nan 8.250 nan 0.000 0.440 380 K N 0.976 121.364 120.400 -0.020 0.000 2.026 380 K HA -0.127 4.200 4.320 0.012 0.000 0.208 380 K C 1.981 178.579 176.600 -0.003 0.000 1.048 380 K CA 1.228 57.510 56.287 -0.007 0.000 0.929 380 K CB 0.033 32.534 32.500 0.001 0.000 0.713 380 K HN -0.074 nan 8.250 nan 0.000 0.439 381 V N 1.437 121.350 119.914 -0.002 0.000 2.261 381 V HA -0.233 3.894 4.120 0.012 0.000 0.246 381 V C 2.350 178.435 176.094 -0.014 0.000 1.047 381 V CA 1.975 64.289 62.300 0.023 0.000 1.015 381 V CB -0.489 31.371 31.823 0.062 0.000 0.642 381 V HN 0.349 nan 8.190 nan 0.000 0.446 382 R N -0.516 119.903 120.500 -0.134 0.000 2.148 382 R HA -0.025 4.322 4.340 0.012 0.000 0.223 382 R C 2.454 178.705 176.300 -0.082 0.000 1.088 382 R CA 0.770 56.728 56.100 -0.237 0.000 0.985 382 R CB -0.276 29.754 30.300 -0.451 0.000 0.880 382 R HN 0.445 nan 8.270 nan 0.000 0.451 383 R N 0.402 120.875 120.500 -0.045 0.000 2.152 383 R HA -0.060 4.287 4.340 0.012 0.000 0.232 383 R C 2.062 178.375 176.300 0.023 0.000 1.117 383 R CA 1.266 57.361 56.100 -0.008 0.000 0.981 383 R CB -0.183 30.113 30.300 -0.006 0.000 0.870 383 R HN 0.180 nan 8.270 nan 0.000 0.451 384 A N 0.575 123.416 122.820 0.034 0.000 2.168 384 A HA 0.034 4.361 4.320 0.012 0.000 0.215 384 A C 2.099 179.734 177.584 0.084 0.000 1.152 384 A CA 1.207 53.277 52.037 0.055 0.000 0.716 384 A CB -0.247 18.788 19.000 0.058 0.000 0.794 384 A HN 0.361 nan 8.150 nan 0.000 0.465 385 A N -0.265 122.619 122.820 0.107 0.000 2.167 385 A HA 0.033 4.360 4.320 0.012 0.000 0.214 385 A C 1.906 179.589 177.584 0.165 0.000 1.151 385 A CA 1.734 53.870 52.037 0.166 0.000 0.735 385 A CB -0.296 18.839 19.000 0.225 0.000 0.802 385 A HN 0.372 nan 8.150 nan 0.000 0.467 386 K N 0.882 121.347 120.400 0.109 0.000 2.059 386 K HA -0.151 4.176 4.320 0.012 0.000 0.212 386 K C -0.992 175.675 176.600 0.110 0.000 1.050 386 K CA 2.323 58.665 56.287 0.092 0.000 0.927 386 K CB -1.313 31.221 32.500 0.057 0.000 0.714 386 K HN 0.367 nan 8.250 nan 0.000 0.447 387 P HA -0.117 nan 4.420 nan 0.000 0.216 387 P C 1.178 178.587 177.300 0.181 0.000 1.150 387 P CA 1.042 64.217 63.100 0.125 0.000 0.837 387 P CB -0.093 31.672 31.700 0.108 0.000 0.786 388 F N 0.080 120.070 119.950 0.066 0.000 2.206 388 F HA -0.109 4.424 4.527 0.010 0.000 0.298 388 F C 1.984 177.874 175.800 0.150 0.000 1.090 388 F CA 1.026 59.077 58.000 0.085 0.000 1.323 388 F CB -0.560 38.452 39.000 0.019 0.000 1.028 388 F HN -0.276 nan 8.300 nan 0.000 0.492 389 I N 0.136 120.790 120.570 0.141 0.000 2.163 389 I HA -0.303 3.874 4.170 0.012 0.000 0.243 389 I C 2.299 178.398 176.117 -0.030 0.000 1.085 389 I CA 1.792 63.117 61.300 0.042 0.000 1.347 389 I CB -1.998 36.057 38.000 0.092 0.000 1.044 389 I HN 0.136 nan 8.210 nan 0.000 0.408 390 T N -0.272 114.290 114.554 0.013 0.000 2.720 390 T HA -0.249 4.108 4.350 0.012 0.000 0.268 390 T C 1.553 176.227 174.700 -0.043 0.000 1.037 390 T CA 1.607 63.702 62.100 -0.007 0.000 1.144 390 T CB -0.470 68.415 68.868 0.028 0.000 0.864 390 T HN 0.527 nan 8.240 nan 0.000 0.444 391 W N 1.632 122.801 121.300 -0.218 0.000 2.355 391 W HA -0.047 4.615 4.660 0.004 0.000 0.309 391 W C 1.767 178.071 176.519 -0.359 0.000 1.206 391 W CA 0.868 58.044 57.345 -0.282 0.000 1.284 391 W CB -0.551 28.699 29.460 -0.351 0.000 1.145 391 W HN 0.150 nan 8.180 nan 0.000 0.502 392 L N 0.387 121.374 121.223 -0.393 0.000 2.083 392 L HA -0.221 4.126 4.340 0.012 0.000 0.209 392 L C 2.284 178.914 176.870 -0.400 0.000 1.083 392 L CA 1.786 56.319 54.840 -0.511 0.000 0.752 392 L CB -0.766 41.096 42.059 -0.328 0.000 0.899 392 L HN 0.051 nan 8.230 nan 0.000 0.433 393 E N -1.057 118.983 120.200 -0.267 0.000 2.347 393 E HA -0.051 4.306 4.350 0.012 0.000 0.196 393 E C 0.349 176.820 176.600 -0.215 0.000 1.008 393 E CA 0.379 56.666 56.400 -0.188 0.000 0.852 393 E CB 0.081 29.715 29.700 -0.111 0.000 0.783 393 E HN 0.370 nan 8.360 nan 0.000 0.505 394 T N 1.520 115.894 114.554 -0.300 0.000 2.856 394 T HA 0.408 4.765 4.350 0.012 0.000 0.292 394 T C 0.203 174.711 174.700 -0.320 0.000 0.980 394 T CA -0.443 61.494 62.100 -0.272 0.000 1.091 394 T CB 1.466 70.174 68.868 -0.265 0.000 0.936 394 T HN 0.117 nan 8.240 nan 0.000 0.503 404 D N 0.657 121.064 120.400 0.011 0.000 2.253 404 D HA 0.250 4.897 4.640 0.012 0.000 0.249 404 D C 0.357 176.663 176.300 0.011 0.000 1.049 404 D CA -0.325 53.681 54.000 0.010 0.000 0.929 404 D CB 1.320 42.125 40.800 0.008 0.000 1.176 404 D HN 0.196 nan 8.370 nan 0.000 0.437 405 E N 0.803 121.009 120.200 0.010 0.000 2.465 405 E HA 0.079 4.436 4.350 0.012 0.000 0.260 405 E C -0.467 176.139 176.600 0.009 0.000 0.980 405 E CA -0.218 56.188 56.400 0.010 0.000 0.927 405 E CB 0.403 30.108 29.700 0.008 0.000 0.934 405 E HN 0.229 nan 8.360 nan 0.000 0.459 406 L N 0.000 121.228 121.223 0.009 0.000 2.949 406 L HA 0.000 4.347 4.340 0.012 0.000 0.249 406 L CA 0.000 54.845 54.840 0.008 0.000 0.813 406 L CB 0.000 42.064 42.059 0.009 0.000 0.961 406 L HN 0.000 nan 8.230 nan 0.000 0.502