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 3ctd_1_B DATA FIRST_RESID 259 DATA SEQUENCE HFDVISAFIK SIRGSDPDAT LYWLANMVEA GEDPNFIFRR LLISACEDIG DATA SEQUENCE LADPNAIVVV QSCCDAFDRV GFPEGLFFLS QASLYLAISP KSNSTKSIFK DATA SEQUENCE AMEAIKXXXX SLVPNHLKNN ASNYLNPHNY QGKWLQQEYL PTDLQGIKFW DATA SEQUENCE KPKXXGWEKN KYED 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 259 H HA 0.000 nan 4.556 nan 0.000 0.296 259 H C 0.000 175.356 175.328 0.047 0.000 0.993 259 H CA 0.000 56.062 56.048 0.022 0.000 1.023 259 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 260 F N 1.981 121.786 119.950 -0.243 0.000 2.615 260 F HA 0.148 4.681 4.527 0.009 0.000 0.297 260 F C 1.847 177.604 175.800 -0.073 0.000 1.124 260 F CA 1.216 59.081 58.000 -0.225 0.000 1.451 260 F CB -0.310 38.524 39.000 -0.278 0.000 1.103 260 F HN 0.201 nan 8.300 nan 0.000 0.569 261 D N -0.006 120.361 120.400 -0.055 0.000 2.162 261 D HA -0.046 4.600 4.640 0.009 0.000 0.203 261 D C 2.448 178.669 176.300 -0.132 0.000 0.967 261 D CA 1.573 55.525 54.000 -0.081 0.000 0.840 261 D CB -0.414 40.343 40.800 -0.070 0.000 0.972 261 D HN 0.318 nan 8.370 nan 0.000 0.482 262 V N 1.308 121.186 119.914 -0.060 0.000 2.261 262 V HA -0.207 3.918 4.120 0.009 0.000 0.246 262 V C 2.527 178.607 176.094 -0.025 0.000 1.047 262 V CA 1.060 63.321 62.300 -0.065 0.000 1.015 262 V CB -0.383 31.508 31.823 0.113 0.000 0.642 262 V HN 0.089 nan 8.190 nan 0.000 0.446 263 I N 0.120 120.738 120.570 0.080 0.000 2.264 263 I HA -0.267 3.909 4.170 0.009 0.000 0.248 263 I C 2.717 178.889 176.117 0.092 0.000 1.111 263 I CA 1.937 63.315 61.300 0.130 0.000 1.382 263 I CB -0.252 37.854 38.000 0.177 0.000 1.060 263 I HN 0.360 nan 8.210 nan 0.000 0.418 264 S N 0.288 115.982 115.700 -0.011 0.000 2.356 264 S HA -0.197 4.278 4.470 0.009 0.000 0.223 264 S C 2.303 176.822 174.600 -0.136 0.000 1.032 264 S CA 1.388 59.550 58.200 -0.063 0.000 1.005 264 S CB -0.583 62.567 63.200 -0.084 0.000 0.867 264 S HN 0.576 nan 8.310 nan 0.000 0.449 265 A N 0.570 123.208 122.820 -0.303 0.000 1.972 265 A HA 0.024 4.349 4.320 0.009 0.000 0.219 265 A C 1.969 179.371 177.584 -0.304 0.000 1.169 265 A CA 1.577 53.283 52.037 -0.551 0.000 0.635 265 A CB -1.074 17.094 19.000 -1.386 0.000 0.810 265 A HN 0.687 nan 8.150 nan 0.000 0.446 266 F N 1.062 120.872 119.950 -0.233 0.000 2.046 266 F HA -0.191 4.342 4.527 0.010 0.000 0.297 266 F C 1.971 177.780 175.800 0.014 0.000 1.123 266 F CA 1.644 59.670 58.000 0.043 0.000 1.199 266 F CB -0.249 38.786 39.000 0.058 0.000 0.972 266 F HN 0.153 nan 8.300 nan 0.000 0.474 267 I N 0.793 121.277 120.570 -0.143 0.000 2.286 267 I HA -0.262 3.914 4.170 0.009 0.000 0.248 267 I C 2.180 178.202 176.117 -0.159 0.000 1.115 267 I CA 1.437 62.597 61.300 -0.234 0.000 1.392 267 I CB -1.409 36.532 38.000 -0.099 0.000 1.065 267 I HN 0.270 nan 8.210 nan 0.000 0.418 268 K N 0.563 120.901 120.400 -0.104 0.000 2.103 268 K HA -0.053 4.273 4.320 0.009 0.000 0.204 268 K C 2.221 178.792 176.600 -0.048 0.000 1.052 268 K CA 1.408 57.651 56.287 -0.074 0.000 0.945 268 K CB -0.177 32.280 32.500 -0.070 0.000 0.722 268 K HN 0.191 nan 8.250 nan 0.000 0.443 269 S N 1.683 117.374 115.700 -0.014 0.000 2.383 269 S HA -0.124 4.352 4.470 0.009 0.000 0.229 269 S C 2.041 176.624 174.600 -0.029 0.000 1.030 269 S CA 1.106 59.336 58.200 0.049 0.000 1.002 269 S CB -0.284 63.046 63.200 0.217 0.000 0.829 269 S HN 0.190 nan 8.310 nan 0.000 0.467 270 I N 1.261 121.751 120.570 -0.134 0.000 2.142 270 I HA -0.200 3.976 4.170 0.009 0.000 0.240 270 I C 2.778 178.839 176.117 -0.093 0.000 1.078 270 I CA 1.291 62.497 61.300 -0.156 0.000 1.343 270 I CB -0.276 37.548 38.000 -0.294 0.000 1.046 270 I HN 0.201 nan 8.210 nan 0.000 0.405 271 R N 1.083 121.529 120.500 -0.089 0.000 2.105 271 R HA -0.165 4.181 4.340 0.009 0.000 0.239 271 R C 2.038 178.318 176.300 -0.034 0.000 1.135 271 R CA 1.709 57.777 56.100 -0.053 0.000 0.967 271 R CB -0.512 29.759 30.300 -0.048 0.000 0.861 271 R HN 0.433 nan 8.270 nan 0.000 0.442 272 G N -1.163 107.620 108.800 -0.027 0.000 2.848 272 G HA2 -0.048 3.918 3.960 0.009 0.000 0.208 272 G HA3 -0.048 3.918 3.960 0.009 0.000 0.208 272 G C 0.141 175.035 174.900 -0.010 0.000 1.152 272 G CA 0.477 45.569 45.100 -0.012 0.000 0.789 272 G HN 0.319 nan 8.290 nan 0.000 0.531 273 S N -0.324 115.365 115.700 -0.019 0.000 3.698 273 S HA -0.171 4.305 4.470 0.009 0.000 0.338 273 S C -0.178 174.418 174.600 -0.007 0.000 1.089 273 S CA 0.830 59.019 58.200 -0.019 0.000 0.991 273 S CB -1.146 62.042 63.200 -0.020 0.000 0.909 273 S HN 0.604 nan 8.310 nan 0.000 0.485 274 D N 0.969 121.372 120.400 0.006 0.000 2.473 274 D HA 0.334 4.980 4.640 0.009 0.000 0.226 274 D C -0.923 175.398 176.300 0.035 0.000 1.089 274 D CA -2.267 51.747 54.000 0.024 0.000 0.883 274 D CB 1.153 41.980 40.800 0.046 0.000 1.029 274 D HN 0.104 nan 8.370 nan 0.000 0.517 275 P HA -0.110 nan 4.420 nan 0.000 0.216 275 P C 0.825 178.153 177.300 0.048 0.000 1.153 275 P CA 0.817 63.937 63.100 0.033 0.000 0.848 275 P CB 0.715 32.426 31.700 0.019 0.000 0.787 276 D N 0.414 120.833 120.400 0.032 0.000 2.092 276 D HA -0.138 4.508 4.640 0.009 0.000 0.193 276 D C 2.130 178.456 176.300 0.043 0.000 0.994 276 D CA 1.784 55.798 54.000 0.024 0.000 0.828 276 D CB -0.693 40.103 40.800 -0.006 0.000 0.963 276 D HN 0.103 nan 8.370 nan 0.000 0.450 277 A N 0.747 123.603 122.820 0.060 0.000 1.933 277 A HA -0.157 4.169 4.320 0.009 0.000 0.218 277 A C 2.401 180.137 177.584 0.253 0.000 1.175 277 A CA 2.026 54.129 52.037 0.109 0.000 0.628 277 A CB -0.930 18.198 19.000 0.215 0.000 0.814 277 A HN 0.184 nan 8.150 nan 0.000 0.444 278 T N 0.645 115.339 114.554 0.235 0.000 2.635 278 T HA -0.185 4.170 4.350 0.009 0.000 0.267 278 T C 1.792 176.689 174.700 0.329 0.000 1.040 278 T CA 1.759 64.027 62.100 0.280 0.000 1.156 278 T CB -0.456 68.477 68.868 0.107 0.000 0.863 278 T HN 0.400 nan 8.240 nan 0.000 0.430 279 L N -0.643 120.689 121.223 0.182 0.000 2.083 279 L HA -0.097 4.249 4.340 0.009 0.000 0.209 279 L C 2.352 179.260 176.870 0.063 0.000 1.083 279 L CA 1.503 56.414 54.840 0.118 0.000 0.752 279 L CB -0.571 41.522 42.059 0.056 0.000 0.899 279 L HN 0.300 nan 8.230 nan 0.000 0.433 280 Y N -0.235 119.990 120.300 -0.124 0.000 2.145 280 Y HA -0.280 4.275 4.550 0.009 0.000 0.286 280 Y C 2.163 177.877 175.900 -0.309 0.000 1.145 280 Y CA 1.635 59.549 58.100 -0.310 0.000 1.148 280 Y CB -0.421 37.723 38.460 -0.527 0.000 0.981 280 Y HN 0.063 nan 8.280 nan 0.000 0.507 281 W N -0.574 120.837 121.300 0.184 0.000 2.402 281 W HA -0.116 4.549 4.660 0.009 0.000 0.286 281 W C 2.161 178.611 176.519 -0.114 0.000 1.221 281 W CA 0.510 57.898 57.345 0.072 0.000 1.257 281 W CB -0.649 28.965 29.460 0.256 0.000 1.120 281 W HN 0.148 nan 8.180 nan 0.000 0.551 282 L N 1.626 122.892 121.223 0.072 0.000 1.989 282 L HA -0.172 4.173 4.340 0.009 0.000 0.211 282 L C 2.443 179.202 176.870 -0.184 0.000 1.071 282 L CA 2.598 57.299 54.840 -0.233 0.000 0.749 282 L CB -1.345 40.676 42.059 -0.064 0.000 0.890 282 L HN -0.013 nan 8.230 nan 0.000 0.431 283 A N -0.420 122.302 122.820 -0.163 0.000 1.908 283 A HA -0.286 4.039 4.320 0.009 0.000 0.218 283 A C 2.260 179.711 177.584 -0.223 0.000 1.181 283 A CA 1.863 53.785 52.037 -0.192 0.000 0.627 283 A CB -1.080 17.786 19.000 -0.222 0.000 0.818 283 A HN 0.692 nan 8.150 nan 0.000 0.445 284 N N 0.075 118.598 118.700 -0.296 0.000 2.037 284 N HA -0.214 4.532 4.740 0.009 0.000 0.196 284 N C 1.827 177.275 175.510 -0.102 0.000 1.034 284 N CA 2.380 55.303 53.050 -0.211 0.000 0.861 284 N CB -0.382 38.040 38.487 -0.108 0.000 1.039 284 N HN 0.572 nan 8.380 nan 0.000 0.427 285 M N 0.300 119.846 119.600 -0.089 0.000 2.108 285 M HA -0.150 4.336 4.480 0.009 0.000 0.261 285 M C 2.342 178.587 176.300 -0.092 0.000 1.066 285 M CA 1.647 56.897 55.300 -0.084 0.000 1.107 285 M CB -0.374 32.133 32.600 -0.155 0.000 1.356 285 M HN 0.187 nan 8.290 nan 0.000 0.406 286 V N -0.182 119.667 119.914 -0.109 0.000 2.453 286 V HA -0.159 3.967 4.120 0.009 0.000 0.247 286 V C 2.014 178.037 176.094 -0.118 0.000 1.048 286 V CA 1.603 63.846 62.300 -0.095 0.000 1.049 286 V CB -0.588 31.204 31.823 -0.052 0.000 0.672 286 V HN 0.388 nan 8.190 nan 0.000 0.457 287 E N 2.003 122.135 120.200 -0.115 0.000 2.130 287 E HA -0.180 4.176 4.350 0.009 0.000 0.196 287 E C 2.173 178.719 176.600 -0.090 0.000 0.998 287 E CA 1.773 58.109 56.400 -0.106 0.000 0.806 287 E CB -0.738 28.900 29.700 -0.103 0.000 0.738 287 E HN 0.771 nan 8.360 nan 0.000 0.459 288 A N 0.209 122.981 122.820 -0.080 0.000 2.259 288 A HA 0.339 4.665 4.320 0.009 0.000 0.208 288 A C 1.625 179.160 177.584 -0.082 0.000 1.201 288 A CA 0.873 52.869 52.037 -0.068 0.000 0.824 288 A CB -0.328 18.643 19.000 -0.048 0.000 0.838 288 A HN 0.293 nan 8.150 nan 0.000 0.485 289 G N -0.360 108.387 108.800 -0.088 0.000 2.143 289 G HA2 -0.259 3.707 3.960 0.009 0.000 0.248 289 G HA3 -0.259 3.707 3.960 0.009 0.000 0.248 289 G C 0.016 174.877 174.900 -0.066 0.000 0.991 289 G CA 0.448 45.499 45.100 -0.083 0.000 0.689 289 G HN 0.745 nan 8.290 nan 0.000 0.522 290 E N 0.966 121.132 120.200 -0.057 0.000 2.413 290 E HA 0.356 4.712 4.350 0.009 0.000 0.263 290 E C 0.445 177.072 176.600 0.045 0.000 1.015 290 E CA -0.308 56.078 56.400 -0.023 0.000 0.916 290 E CB 0.513 30.225 29.700 0.020 0.000 0.947 290 E HN 0.205 nan 8.360 nan 0.000 0.440 291 D N 5.382 125.832 120.400 0.083 0.000 2.434 291 D HA 0.003 4.648 4.640 0.009 0.000 0.252 291 D C -1.653 174.726 176.300 0.132 0.000 1.185 291 D CA -1.753 52.323 54.000 0.127 0.000 0.886 291 D CB 1.087 41.965 40.800 0.131 0.000 1.148 291 D HN 0.274 nan 8.370 nan 0.000 0.483 292 P HA -0.160 nan 4.420 nan 0.000 0.216 292 P C 0.902 178.167 177.300 -0.058 0.000 1.150 292 P CA 0.850 63.872 63.100 -0.130 0.000 0.837 292 P CB 0.318 31.750 31.700 -0.447 0.000 0.786 293 N N -0.411 118.340 118.700 0.084 0.000 2.094 293 N HA -0.183 4.562 4.740 0.009 0.000 0.191 293 N C 1.666 177.294 175.510 0.197 0.000 1.023 293 N CA 0.990 54.139 53.050 0.165 0.000 0.857 293 N CB -1.122 37.457 38.487 0.153 0.000 1.013 293 N HN 0.147 nan 8.380 nan 0.000 0.426 294 F N 2.037 122.014 119.950 0.044 0.000 2.102 294 F HA -0.056 4.477 4.527 0.010 0.000 0.298 294 F C 2.176 177.994 175.800 0.030 0.000 1.105 294 F CA 0.945 58.973 58.000 0.047 0.000 1.239 294 F CB -0.467 38.564 39.000 0.052 0.000 0.991 294 F HN -0.096 nan 8.300 nan 0.000 0.474 295 I N -1.005 119.442 120.570 -0.204 0.000 2.226 295 I HA -0.318 3.858 4.170 0.009 0.000 0.245 295 I C 2.216 178.180 176.117 -0.256 0.000 1.100 295 I CA 1.226 62.308 61.300 -0.363 0.000 1.374 295 I CB -0.691 37.057 38.000 -0.419 0.000 1.057 295 I HN 0.021 nan 8.210 nan 0.000 0.413 296 F N 1.028 120.905 119.950 -0.122 0.000 2.216 296 F HA -0.148 4.384 4.527 0.009 0.000 0.300 296 F C 2.632 178.397 175.800 -0.059 0.000 1.085 296 F CA 1.261 59.214 58.000 -0.077 0.000 1.326 296 F CB -0.582 38.360 39.000 -0.097 0.000 1.027 296 F HN -0.092 nan 8.300 nan 0.000 0.497 297 R N -0.317 120.242 120.500 0.097 0.000 2.070 297 R HA -0.121 4.224 4.340 0.009 0.000 0.233 297 R C 2.405 178.704 176.300 -0.002 0.000 1.137 297 R CA 1.106 57.236 56.100 0.050 0.000 0.945 297 R CB -0.140 30.198 30.300 0.063 0.000 0.845 297 R HN 0.045 nan 8.270 nan 0.000 0.430 298 R N 0.631 121.065 120.500 -0.110 0.000 2.115 298 R HA -0.069 4.276 4.340 0.009 0.000 0.230 298 R C 2.272 178.570 176.300 -0.004 0.000 1.111 298 R CA 1.021 57.068 56.100 -0.088 0.000 0.976 298 R CB -0.591 29.601 30.300 -0.180 0.000 0.870 298 R HN 0.306 nan 8.270 nan 0.000 0.445 299 L N 0.311 121.561 121.223 0.045 0.000 2.093 299 L HA -0.132 4.214 4.340 0.009 0.000 0.208 299 L C 2.407 179.324 176.870 0.078 0.000 1.085 299 L CA 0.948 55.834 54.840 0.076 0.000 0.755 299 L CB -0.423 41.717 42.059 0.136 0.000 0.904 299 L HN 0.100 nan 8.230 nan 0.000 0.435 300 L N -0.415 120.862 121.223 0.090 0.000 2.005 300 L HA -0.227 4.118 4.340 0.009 0.000 0.207 300 L C 2.487 179.380 176.870 0.038 0.000 1.072 300 L CA 1.347 56.224 54.840 0.061 0.000 0.744 300 L CB -0.412 41.679 42.059 0.052 0.000 0.895 300 L HN 0.159 nan 8.230 nan 0.000 0.433 301 I N -0.569 120.021 120.570 0.034 0.000 2.113 301 I HA -0.403 3.773 4.170 0.009 0.000 0.242 301 I C 2.860 178.993 176.117 0.028 0.000 1.064 301 I CA 1.907 63.226 61.300 0.031 0.000 1.320 301 I CB -0.525 37.492 38.000 0.029 0.000 1.028 301 I HN 0.313 nan 8.210 nan 0.000 0.406 302 S N 0.830 116.538 115.700 0.014 0.000 2.399 302 S HA -0.145 4.330 4.470 0.009 0.000 0.231 302 S C 2.170 176.783 174.600 0.021 0.000 1.022 302 S CA 1.150 59.352 58.200 0.003 0.000 0.983 302 S CB -0.282 62.894 63.200 -0.040 0.000 0.803 302 S HN 0.450 nan 8.310 nan 0.000 0.480 303 A N -0.209 122.631 122.820 0.034 0.000 2.076 303 A HA -0.061 4.265 4.320 0.009 0.000 0.220 303 A C 2.305 179.913 177.584 0.041 0.000 1.160 303 A CA 1.602 53.667 52.037 0.048 0.000 0.653 303 A CB -1.072 17.956 19.000 0.046 0.000 0.801 303 A HN 0.745 nan 8.150 nan 0.000 0.455 304 C N -2.216 117.106 119.300 0.036 0.000 2.689 304 C HA 0.177 4.643 4.460 0.009 0.000 0.336 304 C C 2.423 177.448 174.990 0.058 0.000 1.304 304 C CA 0.554 59.596 59.018 0.039 0.000 1.860 304 C CB -0.344 27.411 27.740 0.025 0.000 2.405 304 C HN 0.818 nan 8.230 nan 0.000 0.557 305 E N 1.101 121.336 120.200 0.058 0.000 2.112 305 E HA -0.155 4.201 4.350 0.009 0.000 0.190 305 E C 1.087 177.725 176.600 0.063 0.000 0.979 305 E CA 1.255 57.699 56.400 0.073 0.000 0.814 305 E CB 0.057 29.800 29.700 0.070 0.000 0.762 305 E HN 0.542 nan 8.360 nan 0.000 0.460 306 D N -0.720 119.705 120.400 0.043 0.000 2.455 306 D HA 0.061 4.706 4.640 0.009 0.000 0.228 306 D C 1.550 177.871 176.300 0.035 0.000 1.070 306 D CA 0.181 54.198 54.000 0.029 0.000 0.881 306 D CB 0.529 41.329 40.800 0.001 0.000 1.087 306 D HN 0.198 nan 8.370 nan 0.000 0.498 307 I N 0.568 121.166 120.570 0.045 0.000 2.900 307 I HA 0.179 4.355 4.170 0.009 0.000 0.251 307 I C 1.778 177.940 176.117 0.075 0.000 1.102 307 I CA 0.978 62.311 61.300 0.056 0.000 1.457 307 I CB -0.643 37.397 38.000 0.067 0.000 1.285 307 I HN 0.089 nan 8.210 nan 0.000 0.459 308 G N 1.075 109.918 108.800 0.071 0.000 2.574 308 G HA2 -0.315 3.651 3.960 0.009 0.000 0.286 308 G HA3 -0.315 3.651 3.960 0.009 0.000 0.286 308 G C 0.684 175.640 174.900 0.094 0.000 1.212 308 G CA 0.344 45.494 45.100 0.083 0.000 0.979 308 G HN 0.336 nan 8.290 nan 0.000 0.557 309 L N 1.592 122.918 121.223 0.171 0.000 2.711 309 L HA 0.278 4.624 4.340 0.009 0.000 0.242 309 L C 2.991 180.061 176.870 0.333 0.000 1.153 309 L CA 0.960 55.963 54.840 0.270 0.000 0.898 309 L CB -0.754 41.576 42.059 0.451 0.000 1.044 309 L HN 0.704 nan 8.230 nan 0.000 0.437 310 A N -0.245 122.700 122.820 0.210 0.000 1.968 310 A HA -0.132 4.194 4.320 0.009 0.000 0.217 310 A C 0.786 178.477 177.584 0.178 0.000 1.169 310 A CA 1.286 53.437 52.037 0.189 0.000 0.638 310 A CB -0.026 19.041 19.000 0.111 0.000 0.812 310 A HN 0.405 nan 8.150 nan 0.000 0.446 311 D N -2.299 118.159 120.400 0.096 0.000 2.351 311 D HA 0.210 4.856 4.640 0.009 0.000 0.235 311 D C -2.567 173.683 176.300 -0.083 0.000 1.331 311 D CA -1.294 52.713 54.000 0.012 0.000 0.959 311 D CB 1.193 42.027 40.800 0.057 0.000 1.432 311 D HN -0.023 nan 8.370 nan 0.000 0.544 312 P HA -0.008 nan 4.420 nan 0.000 0.242 312 P C 0.841 178.010 177.300 -0.218 0.000 1.197 312 P CA 0.378 63.300 63.100 -0.296 0.000 0.765 312 P CB 0.329 31.682 31.700 -0.579 0.000 0.936 313 N N 0.633 119.230 118.700 -0.172 0.000 2.409 313 N HA -0.042 4.703 4.740 0.009 0.000 0.179 313 N C 1.757 177.242 175.510 -0.043 0.000 1.032 313 N CA 0.874 53.868 53.050 -0.092 0.000 0.898 313 N CB -0.592 37.867 38.487 -0.045 0.000 0.971 313 N HN -0.061 nan 8.380 nan 0.000 0.441 314 A N 0.555 123.403 122.820 0.048 0.000 1.917 314 A HA -0.172 4.154 4.320 0.009 0.000 0.219 314 A C 2.171 179.724 177.584 -0.051 0.000 1.182 314 A CA 1.372 53.465 52.037 0.094 0.000 0.633 314 A CB -0.818 18.334 19.000 0.253 0.000 0.819 314 A HN 0.426 nan 8.150 nan 0.000 0.448 315 I N -0.419 120.127 120.570 -0.039 0.000 2.394 315 I HA -0.152 4.023 4.170 0.009 0.000 0.251 315 I C 2.160 178.228 176.117 -0.081 0.000 1.136 315 I CA 1.225 62.496 61.300 -0.049 0.000 1.425 315 I CB -0.015 37.961 38.000 -0.040 0.000 1.079 315 I HN 0.115 nan 8.210 nan 0.000 0.425 316 V N -0.438 119.416 119.914 -0.099 0.000 2.358 316 V HA -0.228 3.898 4.120 0.009 0.000 0.246 316 V C 2.451 178.465 176.094 -0.134 0.000 1.047 316 V CA 1.700 63.938 62.300 -0.105 0.000 1.035 316 V CB -0.634 31.132 31.823 -0.095 0.000 0.658 316 V HN 0.299 nan 8.190 nan 0.000 0.452 317 V N -0.311 119.481 119.914 -0.203 0.000 2.307 317 V HA -0.191 3.934 4.120 0.009 0.000 0.245 317 V C 2.437 178.414 176.094 -0.196 0.000 1.045 317 V CA 1.819 63.954 62.300 -0.276 0.000 1.024 317 V CB -0.325 31.110 31.823 -0.648 0.000 0.651 317 V HN 0.395 nan 8.190 nan 0.000 0.449 318 V N -0.052 119.761 119.914 -0.168 0.000 2.407 318 V HA -0.292 3.834 4.120 0.009 0.000 0.248 318 V C 2.479 178.542 176.094 -0.051 0.000 1.055 318 V CA 2.215 64.499 62.300 -0.027 0.000 1.049 318 V CB -0.665 31.179 31.823 0.035 0.000 0.662 318 V HN 0.603 nan 8.190 nan 0.000 0.455 319 Q N 0.341 120.084 119.800 -0.095 0.000 2.124 319 Q HA -0.179 4.167 4.340 0.009 0.000 0.202 319 Q C 2.386 178.276 176.000 -0.183 0.000 0.977 319 Q CA 2.315 58.037 55.803 -0.136 0.000 0.850 319 Q CB -0.611 28.065 28.738 -0.104 0.000 0.901 319 Q HN 0.556 nan 8.270 nan 0.000 0.429 320 S N -1.446 114.165 115.700 -0.148 0.000 2.387 320 S HA -0.111 4.365 4.470 0.009 0.000 0.226 320 S C 1.957 176.446 174.600 -0.185 0.000 1.026 320 S CA 1.052 59.160 58.200 -0.154 0.000 0.972 320 S CB -0.674 62.459 63.200 -0.111 0.000 0.814 320 S HN 0.656 nan 8.310 nan 0.000 0.477 321 C N 0.718 119.955 119.300 -0.105 0.000 2.413 321 C HA -0.099 4.367 4.460 0.009 0.000 0.276 321 C C 3.041 177.833 174.990 -0.330 0.000 1.236 321 C CA 0.790 59.805 59.018 -0.005 0.000 1.735 321 C CB -1.783 26.133 27.740 0.293 0.000 2.031 321 C HN 0.856 nan 8.230 nan 0.000 0.474 322 C N 1.380 120.223 119.300 -0.761 0.000 2.413 322 C HA -0.154 4.311 4.460 0.009 0.000 0.277 322 C C 2.420 177.070 174.990 -0.567 0.000 1.228 322 C CA 1.931 60.177 59.018 -1.287 0.000 1.731 322 C CB -1.488 25.621 27.740 -1.052 0.000 2.042 322 C HN 0.580 nan 8.230 nan 0.000 0.468 323 D N 0.533 120.705 120.400 -0.380 0.000 2.149 323 D HA -0.072 4.573 4.640 0.009 0.000 0.198 323 D C 2.376 178.488 176.300 -0.313 0.000 0.990 323 D CA 1.682 55.520 54.000 -0.272 0.000 0.839 323 D CB -0.552 40.121 40.800 -0.211 0.000 0.948 323 D HN 0.661 nan 8.370 nan 0.000 0.460 324 A N 0.314 122.861 122.820 -0.454 0.000 1.898 324 A HA -0.147 4.179 4.320 0.009 0.000 0.216 324 A C 2.120 179.325 177.584 -0.632 0.000 1.181 324 A CA 0.867 52.462 52.037 -0.737 0.000 0.620 324 A CB -1.011 17.139 19.000 -1.416 0.000 0.819 324 A HN 0.246 nan 8.150 nan 0.000 0.442 325 F N 1.212 120.844 119.950 -0.529 0.000 2.095 325 F HA -0.228 4.305 4.527 0.009 0.000 0.298 325 F C 1.860 177.550 175.800 -0.183 0.000 1.104 325 F CA 2.134 60.010 58.000 -0.207 0.000 1.232 325 F CB -0.101 38.923 39.000 0.041 0.000 0.987 325 F HN 0.235 nan 8.300 nan 0.000 0.475 326 D N 0.369 120.772 120.400 0.005 0.000 2.158 326 D HA -0.224 4.421 4.640 0.009 0.000 0.197 326 D C 2.557 178.776 176.300 -0.134 0.000 0.995 326 D CA 1.896 55.874 54.000 -0.036 0.000 0.846 326 D CB -0.485 40.294 40.800 -0.035 0.000 0.941 326 D HN 0.419 nan 8.370 nan 0.000 0.456 327 R N 0.449 120.837 120.500 -0.185 0.000 2.153 327 R HA 0.082 4.428 4.340 0.009 0.000 0.218 327 R C 2.316 178.507 176.300 -0.181 0.000 1.072 327 R CA 1.006 57.005 56.100 -0.168 0.000 0.990 327 R CB -0.831 29.368 30.300 -0.169 0.000 0.889 327 R HN 0.236 nan 8.270 nan 0.000 0.452 328 V N -1.601 118.158 119.914 -0.258 0.000 3.151 328 V HA 0.427 4.553 4.120 0.009 0.000 0.241 328 V C 1.568 177.473 176.094 -0.315 0.000 1.173 328 V CA 0.623 62.797 62.300 -0.209 0.000 1.154 328 V CB 0.086 31.860 31.823 -0.081 0.000 0.898 328 V HN 1.045 nan 8.190 nan 0.000 0.473 329 G N 0.599 108.996 108.800 -0.672 0.000 2.698 329 G HA2 -0.236 3.730 3.960 0.009 0.000 0.233 329 G HA3 -0.236 3.730 3.960 0.009 0.000 0.233 329 G C -0.566 173.934 174.900 -0.667 0.000 1.352 329 G CA -0.166 44.440 45.100 -0.823 0.000 0.879 329 G HN 0.169 nan 8.290 nan 0.000 0.567 330 F N 1.683 121.505 119.950 -0.214 0.000 2.370 330 F HA 0.528 5.060 4.527 0.009 0.000 0.324 330 F C 0.357 176.155 175.800 -0.003 0.000 1.116 330 F CA -0.930 57.059 58.000 -0.019 0.000 1.123 330 F CB 0.992 40.040 39.000 0.081 0.000 1.238 330 F HN 0.363 nan 8.300 nan 0.000 0.536 331 P HA -0.045 nan 4.420 nan 0.000 0.231 331 P C 0.801 178.313 177.300 0.353 0.000 1.168 331 P CA 0.930 64.250 63.100 0.367 0.000 0.779 331 P CB 0.337 32.172 31.700 0.225 0.000 0.844 332 E N 0.303 120.612 120.200 0.181 0.000 2.285 332 E HA 0.013 4.368 4.350 0.009 0.000 0.194 332 E C 2.203 178.922 176.600 0.199 0.000 0.997 332 E CA 0.977 57.453 56.400 0.125 0.000 0.845 332 E CB -1.023 28.651 29.700 -0.043 0.000 0.782 332 E HN 0.299 nan 8.360 nan 0.000 0.491 333 G N 0.909 109.764 108.800 0.093 0.000 2.475 333 G HA2 -0.289 3.676 3.960 0.009 0.000 0.220 333 G HA3 -0.289 3.676 3.960 0.009 0.000 0.220 333 G C 1.457 176.640 174.900 0.471 0.000 1.125 333 G CA 0.918 46.122 45.100 0.173 0.000 0.755 333 G HN 0.310 nan 8.290 nan 0.000 0.565 334 L N -0.177 121.301 121.223 0.425 0.000 2.129 334 L HA 0.007 4.353 4.340 0.009 0.000 0.212 334 L C 2.456 179.457 176.870 0.219 0.000 1.087 334 L CA 1.526 56.608 54.840 0.403 0.000 0.757 334 L CB -0.530 41.767 42.059 0.397 0.000 0.896 334 L HN 0.297 nan 8.230 nan 0.000 0.434 335 F N -1.930 117.999 119.950 -0.035 0.000 2.234 335 F HA -0.187 4.345 4.527 0.009 0.000 0.299 335 F C 1.872 177.546 175.800 -0.209 0.000 1.087 335 F CA 0.828 58.714 58.000 -0.190 0.000 1.340 335 F CB -0.382 38.378 39.000 -0.400 0.000 1.031 335 F HN 0.052 nan 8.300 nan 0.000 0.500 336 F N -0.237 119.936 119.950 0.371 0.000 2.234 336 F HA -0.074 4.458 4.527 0.009 0.000 0.296 336 F C 2.095 178.089 175.800 0.323 0.000 1.089 336 F CA 0.747 58.949 58.000 0.336 0.000 1.343 336 F CB -1.067 38.153 39.000 0.366 0.000 1.040 336 F HN -0.140 nan 8.300 nan 0.000 0.498 337 L N -0.838 120.599 121.223 0.357 0.000 2.017 337 L HA -0.255 4.091 4.340 0.009 0.000 0.208 337 L C 2.756 179.672 176.870 0.076 0.000 1.073 337 L CA 1.700 56.546 54.840 0.010 0.000 0.745 337 L CB -0.865 41.114 42.059 -0.133 0.000 0.894 337 L HN 0.196 nan 8.230 nan 0.000 0.432 338 S N -0.620 115.131 115.700 0.084 0.000 2.353 338 S HA -0.322 4.154 4.470 0.009 0.000 0.222 338 S C 2.017 176.687 174.600 0.115 0.000 1.035 338 S CA 1.962 60.200 58.200 0.065 0.000 1.025 338 S CB -0.229 62.949 63.200 -0.036 0.000 0.902 338 S HN 0.475 nan 8.310 nan 0.000 0.440 339 Q N 0.549 120.437 119.800 0.145 0.000 2.045 339 Q HA -0.138 4.207 4.340 0.009 0.000 0.206 339 Q C 2.181 178.312 176.000 0.219 0.000 0.991 339 Q CA 2.073 57.986 55.803 0.183 0.000 0.851 339 Q CB -0.706 28.155 28.738 0.205 0.000 0.911 339 Q HN 0.656 nan 8.270 nan 0.000 0.418 340 A N -0.022 122.938 122.820 0.233 0.000 1.883 340 A HA -0.210 4.116 4.320 0.009 0.000 0.217 340 A C 2.291 179.999 177.584 0.205 0.000 1.186 340 A CA 1.951 54.119 52.037 0.219 0.000 0.624 340 A CB -0.883 18.301 19.000 0.307 0.000 0.822 340 A HN 0.497 nan 8.150 nan 0.000 0.444 341 S N 0.030 115.841 115.700 0.186 0.000 2.343 341 S HA -0.126 4.349 4.470 0.009 0.000 0.219 341 S C 1.863 176.536 174.600 0.122 0.000 1.033 341 S CA 1.560 59.858 58.200 0.163 0.000 1.014 341 S CB -0.597 62.777 63.200 0.290 0.000 0.915 341 S HN 0.479 nan 8.310 nan 0.000 0.435 342 L N -0.113 121.193 121.223 0.139 0.000 2.079 342 L HA -0.181 4.164 4.340 0.009 0.000 0.210 342 L C 2.363 179.303 176.870 0.116 0.000 1.081 342 L CA 1.644 56.548 54.840 0.107 0.000 0.752 342 L CB -0.549 41.569 42.059 0.099 0.000 0.896 342 L HN 0.355 nan 8.230 nan 0.000 0.433 343 Y N 0.440 120.767 120.300 0.045 0.000 2.145 343 Y HA -0.254 4.302 4.550 0.009 0.000 0.286 343 Y C 2.362 178.274 175.900 0.020 0.000 1.145 343 Y CA 1.560 59.684 58.100 0.040 0.000 1.148 343 Y CB -0.018 38.477 38.460 0.059 0.000 0.981 343 Y HN 0.001 nan 8.280 nan 0.000 0.507 344 L N -0.407 120.969 121.223 0.255 0.000 2.056 344 L HA -0.198 4.147 4.340 0.009 0.000 0.207 344 L C 2.827 179.691 176.870 -0.009 0.000 1.078 344 L CA 1.038 55.947 54.840 0.115 0.000 0.749 344 L CB -1.101 41.008 42.059 0.083 0.000 0.901 344 L HN 0.334 nan 8.230 nan 0.000 0.433 345 A N 1.041 123.849 122.820 -0.020 0.000 1.917 345 A HA -0.209 4.117 4.320 0.009 0.000 0.219 345 A C 2.067 179.623 177.584 -0.048 0.000 1.182 345 A CA 2.054 54.067 52.037 -0.039 0.000 0.633 345 A CB -0.763 18.225 19.000 -0.020 0.000 0.819 345 A HN 0.619 nan 8.150 nan 0.000 0.448 346 I N -3.522 117.004 120.570 -0.072 0.000 3.883 346 I HA 0.211 4.386 4.170 0.009 0.000 0.326 346 I C 0.142 176.176 176.117 -0.138 0.000 1.283 346 I CA -0.227 61.018 61.300 -0.092 0.000 1.161 346 I CB 0.075 38.023 38.000 -0.086 0.000 1.012 346 I HN -0.017 nan 8.210 nan 0.000 0.421 347 S N 3.493 119.093 115.700 -0.167 0.000 2.592 347 S HA 0.341 4.817 4.470 0.009 0.000 0.271 347 S C -2.168 172.388 174.600 -0.074 0.000 1.326 347 S CA -0.793 57.306 58.200 -0.168 0.000 1.024 347 S CB 0.399 63.502 63.200 -0.162 0.000 0.921 347 S HN 0.239 nan 8.310 nan 0.000 0.527 348 P HA 0.122 nan 4.420 nan 0.000 0.267 348 P C -0.860 176.444 177.300 0.006 0.000 1.200 348 P CA -0.177 62.917 63.100 -0.009 0.000 0.772 348 P CB 0.404 32.113 31.700 0.016 0.000 0.855 349 K N 0.885 121.291 120.400 0.009 0.000 2.156 349 K HA 0.626 4.952 4.320 0.009 0.000 0.254 349 K C -0.124 176.495 176.600 0.031 0.000 0.950 349 K CA -0.600 55.697 56.287 0.017 0.000 0.849 349 K CB 1.856 34.358 32.500 0.003 0.000 1.100 349 K HN 0.479 nan 8.250 nan 0.000 0.434 350 S N 1.106 116.834 115.700 0.047 0.000 2.562 350 S HA 0.180 4.655 4.470 0.009 0.000 0.274 350 S C -0.573 174.069 174.600 0.071 0.000 1.160 350 S CA -0.779 57.455 58.200 0.057 0.000 0.933 350 S CB 0.529 63.783 63.200 0.090 0.000 1.100 350 S HN 0.644 nan 8.310 nan 0.000 0.468 351 N N 2.682 121.419 118.700 0.062 0.000 2.276 351 N HA 0.033 4.779 4.740 0.009 0.000 0.212 351 N C 1.249 176.833 175.510 0.124 0.000 1.127 351 N CA 0.440 53.540 53.050 0.083 0.000 0.834 351 N CB 0.107 38.631 38.487 0.062 0.000 1.014 351 N HN 0.529 nan 8.380 nan 0.000 0.491 352 S N -0.363 115.427 115.700 0.150 0.000 2.469 352 S HA -0.180 4.295 4.470 0.009 0.000 0.238 352 S C 1.623 176.425 174.600 0.336 0.000 0.998 352 S CA 1.258 59.594 58.200 0.228 0.000 0.957 352 S CB -1.205 62.142 63.200 0.244 0.000 0.764 352 S HN 0.493 nan 8.310 nan 0.000 0.514 353 T N -2.080 112.618 114.554 0.241 0.000 3.072 353 T HA 0.194 4.549 4.350 0.009 0.000 0.266 353 T C 1.799 176.591 174.700 0.153 0.000 1.127 353 T CA 1.099 63.303 62.100 0.172 0.000 1.107 353 T CB -0.675 68.256 68.868 0.106 0.000 0.910 353 T HN 0.648 nan 8.240 nan 0.000 0.513 354 K N 1.539 122.069 120.400 0.217 0.000 2.362 354 K HA 0.145 4.471 4.320 0.009 0.000 0.200 354 K C 2.457 179.245 176.600 0.313 0.000 1.046 354 K CA 1.219 57.708 56.287 0.338 0.000 0.952 354 K CB -1.246 31.436 32.500 0.302 0.000 0.753 354 K HN 0.508 nan 8.250 nan 0.000 0.466 355 S N 0.636 116.477 115.700 0.235 0.000 2.400 355 S HA -0.204 4.271 4.470 0.009 0.000 0.234 355 S C 1.931 176.589 174.600 0.097 0.000 1.049 355 S CA 1.488 59.826 58.200 0.230 0.000 1.039 355 S CB -0.383 63.020 63.200 0.337 0.000 0.856 355 S HN 0.662 nan 8.310 nan 0.000 0.465 356 I N 1.127 121.664 120.570 -0.056 0.000 2.335 356 I HA -0.152 4.024 4.170 0.009 0.000 0.251 356 I C 1.492 177.446 176.117 -0.271 0.000 1.129 356 I CA 1.306 62.461 61.300 -0.241 0.000 1.402 356 I CB -0.551 37.223 38.000 -0.376 0.000 1.069 356 I HN 0.172 nan 8.210 nan 0.000 0.424 357 F N 1.284 121.225 119.950 -0.015 0.000 2.234 357 F HA -0.076 4.456 4.527 0.009 0.000 0.299 357 F C 2.617 178.405 175.800 -0.019 0.000 1.087 357 F CA 1.795 59.786 58.000 -0.016 0.000 1.340 357 F CB -1.492 37.513 39.000 0.009 0.000 1.031 357 F HN 0.112 nan 8.300 nan 0.000 0.500 358 K N 0.660 121.166 120.400 0.175 0.000 2.002 358 K HA 0.030 4.355 4.320 0.009 0.000 0.209 358 K C 2.327 178.905 176.600 -0.036 0.000 1.048 358 K CA 1.432 57.818 56.287 0.165 0.000 0.930 358 K CB -1.635 31.049 32.500 0.307 0.000 0.714 358 K HN 0.290 nan 8.250 nan 0.000 0.438 359 A N 0.324 122.865 122.820 -0.464 0.000 1.933 359 A HA -0.060 4.266 4.320 0.009 0.000 0.218 359 A C 2.457 179.799 177.584 -0.403 0.000 1.175 359 A CA 2.098 53.509 52.037 -1.042 0.000 0.628 359 A CB -0.421 17.849 19.000 -1.217 0.000 0.814 359 A HN 0.627 nan 8.150 nan 0.000 0.444 360 M N -0.697 118.774 119.600 -0.215 0.000 2.213 360 M HA -0.152 4.333 4.480 0.009 0.000 0.263 360 M C 1.667 177.956 176.300 -0.019 0.000 1.062 360 M CA 1.566 56.810 55.300 -0.093 0.000 1.105 360 M CB -0.083 32.496 32.600 -0.035 0.000 1.385 360 M HN 0.359 nan 8.290 nan 0.000 0.417 361 E N -0.039 120.172 120.200 0.019 0.000 2.158 361 E HA -0.067 4.289 4.350 0.009 0.000 0.191 361 E C 2.042 178.683 176.600 0.067 0.000 0.982 361 E CA 1.225 57.660 56.400 0.059 0.000 0.823 361 E CB -0.385 29.369 29.700 0.090 0.000 0.766 361 E HN 0.616 nan 8.360 nan 0.000 0.468 362 A N 1.536 124.405 122.820 0.082 0.000 1.972 362 A HA -0.143 4.183 4.320 0.009 0.000 0.219 362 A C 2.166 179.791 177.584 0.068 0.000 1.169 362 A CA 0.906 53.021 52.037 0.130 0.000 0.635 362 A CB -0.349 18.825 19.000 0.290 0.000 0.810 362 A HN 0.104 nan 8.150 nan 0.000 0.446 363 I N -0.226 120.350 120.570 0.010 0.000 2.233 363 I HA -0.058 4.118 4.170 0.009 0.000 0.243 363 I C 1.930 178.057 176.117 0.018 0.000 1.093 363 I CA 1.500 62.803 61.300 0.005 0.000 1.380 363 I CB -1.434 36.548 38.000 -0.029 0.000 1.067 363 I HN 0.441 nan 8.210 nan 0.000 0.413 370 L N 1.864 123.095 121.223 0.014 0.000 2.421 370 L HA 0.622 4.968 4.340 0.009 0.000 0.263 370 L C 0.303 177.173 176.870 0.001 0.000 1.122 370 L CA -0.992 53.852 54.840 0.006 0.000 0.804 370 L CB 1.495 43.559 42.059 0.008 0.000 1.150 370 L HN 0.235 nan 8.230 nan 0.000 0.457 371 V N 2.374 122.281 119.914 -0.012 0.000 2.530 371 V HA 0.181 4.307 4.120 0.009 0.000 0.282 371 V C -1.969 174.103 176.094 -0.036 0.000 1.048 371 V CA -1.463 60.820 62.300 -0.029 0.000 0.997 371 V CB 0.809 32.606 31.823 -0.044 0.000 0.987 371 V HN 0.621 nan 8.190 nan 0.000 0.477 372 P HA 0.130 nan 4.420 nan 0.000 0.266 372 P C 0.648 177.894 177.300 -0.091 0.000 1.195 372 P CA -0.069 62.999 63.100 -0.053 0.000 0.768 372 P CB 0.429 32.078 31.700 -0.085 0.000 0.838 373 N N 1.948 120.654 118.700 0.010 0.000 2.091 373 N HA -0.219 4.527 4.740 0.009 0.000 0.193 373 N C 1.503 177.029 175.510 0.028 0.000 1.021 373 N CA 1.580 54.647 53.050 0.028 0.000 0.862 373 N CB -0.870 37.657 38.487 0.066 0.000 1.018 373 N HN 0.667 nan 8.380 nan 0.000 0.429 374 H N -0.493 118.598 119.070 0.035 0.000 2.556 374 H HA 0.122 4.683 4.556 0.009 0.000 0.268 374 H C 1.387 176.776 175.328 0.102 0.000 0.996 374 H CA 0.382 56.476 56.048 0.077 0.000 1.157 374 H CB -0.292 29.510 29.762 0.068 0.000 1.355 374 H HN 0.230 nan 8.280 nan 0.000 0.597 375 L N 0.161 121.158 121.223 -0.378 0.000 2.766 375 L HA 0.213 4.558 4.340 0.009 0.000 0.242 375 L C 0.629 177.379 176.870 -0.201 0.000 1.136 375 L CA -0.186 54.472 54.840 -0.304 0.000 0.933 375 L CB 0.358 42.224 42.059 -0.323 0.000 1.241 375 L HN -0.043 nan 8.230 nan 0.000 0.522 376 K N 1.424 121.741 120.400 -0.139 0.000 2.230 376 K HA 0.016 4.341 4.320 0.009 0.000 0.253 376 K C 0.410 176.946 176.600 -0.107 0.000 1.008 376 K CA -0.219 56.010 56.287 -0.097 0.000 0.910 376 K CB 0.437 32.905 32.500 -0.053 0.000 0.994 376 K HN 0.068 nan 8.250 nan 0.000 0.495 377 N N 2.339 120.988 118.700 -0.085 0.000 2.411 377 N HA -0.143 4.603 4.740 0.009 0.000 0.261 377 N C -0.634 174.846 175.510 -0.050 0.000 1.248 377 N CA 0.269 53.273 53.050 -0.077 0.000 0.885 377 N CB 0.148 38.602 38.487 -0.054 0.000 1.062 377 N HN 0.509 nan 8.380 nan 0.000 0.471 378 N N 0.208 118.880 118.700 -0.046 0.000 2.741 378 N HA -0.197 4.549 4.740 0.009 0.000 0.251 378 N C -0.563 174.959 175.510 0.021 0.000 1.112 378 N CA 0.924 53.972 53.050 -0.003 0.000 0.750 378 N CB -1.800 36.690 38.487 0.005 0.000 1.119 378 N HN 0.693 nan 8.380 nan 0.000 0.561 379 A N -0.044 122.785 122.820 0.015 0.000 2.565 379 A HA 0.503 4.829 4.320 0.009 0.000 0.237 379 A C 1.657 179.306 177.584 0.108 0.000 1.053 379 A CA 0.928 53.001 52.037 0.060 0.000 0.755 379 A CB 0.032 19.076 19.000 0.072 0.000 0.980 379 A HN 0.552 nan 8.150 nan 0.000 0.506 380 S N 1.742 117.493 115.700 0.085 0.000 2.489 380 S HA -0.094 4.381 4.470 0.009 0.000 0.228 380 S C 1.241 175.897 174.600 0.093 0.000 0.995 380 S CA 1.123 59.372 58.200 0.081 0.000 0.934 380 S CB -0.298 62.934 63.200 0.052 0.000 0.771 380 S HN 0.905 nan 8.310 nan 0.000 0.522 381 N N -0.324 118.445 118.700 0.116 0.000 2.235 381 N HA 0.087 4.833 4.740 0.009 0.000 0.209 381 N C -0.204 175.394 175.510 0.145 0.000 1.122 381 N CA -0.606 52.503 53.050 0.097 0.000 0.845 381 N CB -0.736 37.794 38.487 0.071 0.000 1.004 381 N HN 0.463 nan 8.380 nan 0.000 0.499 382 Y N 1.767 122.110 120.300 0.072 0.000 2.442 382 Y HA 0.374 4.929 4.550 0.009 0.000 0.330 382 Y C -0.392 175.540 175.900 0.054 0.000 1.129 382 Y CA -0.785 57.369 58.100 0.090 0.000 1.365 382 Y CB 0.438 38.946 38.460 0.080 0.000 1.233 382 Y HN -0.037 nan 8.280 nan 0.000 0.529 383 L N 6.400 127.242 121.223 -0.636 0.000 2.325 383 L HA 0.369 4.715 4.340 0.009 0.000 0.278 383 L C -0.195 176.059 176.870 -1.027 0.000 1.023 383 L CA -0.823 53.627 54.840 -0.650 0.000 0.811 383 L CB 1.242 43.108 42.059 -0.322 0.000 1.249 383 L HN 0.644 nan 8.230 nan 0.000 0.431 384 N N 2.988 121.346 118.700 -0.570 0.000 2.437 384 N HA 0.271 5.017 4.740 0.009 0.000 0.259 384 N C -2.036 173.384 175.510 -0.150 0.000 0.983 384 N CA -1.849 50.995 53.050 -0.343 0.000 0.937 384 N CB 2.190 40.656 38.487 -0.035 0.000 1.122 384 N HN 0.242 nan 8.380 nan 0.000 0.499 385 P HA -0.137 nan 4.420 nan 0.000 0.218 385 P C 0.745 178.034 177.300 -0.018 0.000 1.146 385 P CA 1.295 64.326 63.100 -0.115 0.000 0.813 385 P CB 0.168 31.781 31.700 -0.146 0.000 0.778 386 H N -1.565 117.558 119.070 0.088 0.000 2.495 386 H HA 0.070 4.631 4.556 0.009 0.000 0.287 386 H C 1.287 176.663 175.328 0.080 0.000 1.033 386 H CA 0.837 56.936 56.048 0.085 0.000 1.307 386 H CB -0.573 29.233 29.762 0.072 0.000 1.401 386 H HN 0.206 nan 8.280 nan 0.000 0.555 387 N N 0.182 118.990 118.700 0.179 0.000 2.398 387 N HA -0.099 4.647 4.740 0.009 0.000 0.188 387 N C -0.081 175.503 175.510 0.123 0.000 1.122 387 N CA 0.037 53.160 53.050 0.121 0.000 0.866 387 N CB 0.042 38.576 38.487 0.078 0.000 0.970 387 N HN 0.263 nan 8.380 nan 0.000 0.462 388 Y N 2.298 122.601 120.300 0.004 0.000 2.365 388 Y HA 0.094 4.649 4.550 0.008 0.000 0.340 388 Y C 1.215 177.115 175.900 0.000 0.000 1.016 388 Y CA -0.187 57.901 58.100 -0.020 0.000 1.196 388 Y CB 0.750 39.187 38.460 -0.039 0.000 1.167 388 Y HN -0.118 nan 8.280 nan 0.000 0.509 389 Q N 4.060 123.584 119.800 -0.461 0.000 2.444 389 Q HA 0.155 4.500 4.340 0.009 0.000 0.206 389 Q C 0.775 176.492 176.000 -0.471 0.000 0.948 389 Q CA 0.572 56.162 55.803 -0.356 0.000 0.946 389 Q CB 0.249 28.840 28.738 -0.245 0.000 1.027 389 Q HN 0.942 nan 8.270 nan 0.000 0.513 390 G N -0.274 107.920 108.800 -1.010 0.000 2.606 390 G HA2 0.377 4.342 3.960 0.009 0.000 0.262 390 G HA3 0.377 4.342 3.960 0.009 0.000 0.262 390 G C 0.857 175.783 174.900 0.044 0.000 1.394 390 G CA 0.449 45.243 45.100 -0.509 0.000 1.044 390 G HN 0.184 nan 8.290 nan 0.000 0.553 391 K N -1.824 118.724 120.400 0.247 0.000 2.214 391 K HA 0.276 4.602 4.320 0.009 0.000 0.201 391 K C 0.367 177.221 176.600 0.423 0.000 1.049 391 K CA 0.850 57.297 56.287 0.267 0.000 0.978 391 K CB -0.070 32.541 32.500 0.185 0.000 0.842 391 K HN 0.616 nan 8.250 nan 0.000 0.474 392 W N 0.398 121.842 121.300 0.240 0.000 2.830 392 W HA 0.532 5.198 4.660 0.011 0.000 0.335 392 W C -1.631 174.796 176.519 -0.155 0.000 1.043 392 W CA -2.446 54.940 57.345 0.067 0.000 1.239 392 W CB 1.023 30.495 29.460 0.019 0.000 1.378 392 W HN 0.057 nan 8.180 nan 0.000 0.456 393 L N 6.088 126.765 121.223 -0.910 0.000 2.456 393 L HA 0.229 4.574 4.340 0.009 0.000 0.277 393 L C 0.536 176.551 176.870 -1.425 0.000 1.124 393 L CA 0.530 54.513 54.840 -1.429 0.000 0.880 393 L CB 0.552 41.910 42.059 -1.168 0.000 1.192 393 L HN 0.587 nan 8.230 nan 0.000 0.463 394 Q N 5.297 124.297 119.800 -1.334 0.000 2.369 394 Q HA 0.221 4.566 4.340 0.009 0.000 0.247 394 Q C -0.825 174.755 176.000 -0.699 0.000 1.083 394 Q CA 0.081 55.120 55.803 -1.274 0.000 0.905 394 Q CB 0.335 28.463 28.738 -1.017 0.000 1.305 394 Q HN 0.789 nan 8.270 nan 0.000 0.465 395 Q N 3.197 122.643 119.800 -0.591 0.000 2.345 395 Q HA 0.260 4.606 4.340 0.009 0.000 0.275 395 Q C -1.383 174.235 176.000 -0.637 0.000 1.063 395 Q CA -0.681 54.781 55.803 -0.568 0.000 0.819 395 Q CB 1.767 30.172 28.738 -0.556 0.000 1.356 395 Q HN 0.633 nan 8.270 nan 0.000 0.418 396 E N 2.271 122.225 120.200 -0.409 0.000 2.316 396 E HA 0.079 4.434 4.350 0.009 0.000 0.275 396 E C -0.720 175.752 176.600 -0.213 0.000 1.029 396 E CA 0.197 56.483 56.400 -0.190 0.000 0.871 396 E CB 0.662 30.359 29.700 -0.006 0.000 1.022 396 E HN 0.545 nan 8.360 nan 0.000 0.418 397 Y N 1.210 121.612 120.300 0.171 0.000 2.467 397 Y HA 0.236 4.792 4.550 0.009 0.000 0.259 397 Y C 0.355 176.309 175.900 0.091 0.000 1.084 397 Y CA -0.161 58.012 58.100 0.123 0.000 1.275 397 Y CB 0.632 39.161 38.460 0.116 0.000 1.208 397 Y HN 0.339 nan 8.280 nan 0.000 0.511 398 L N 1.073 122.427 121.223 0.218 0.000 2.352 398 L HA 0.462 4.808 4.340 0.009 0.000 0.269 398 L C -2.205 174.738 176.870 0.122 0.000 1.034 398 L CA -2.116 52.825 54.840 0.168 0.000 0.806 398 L CB 1.034 43.196 42.059 0.171 0.000 1.244 398 L HN -0.177 nan 8.230 nan 0.000 0.447 399 P HA -0.001 nan 4.420 nan 0.000 0.268 399 P C 0.637 177.982 177.300 0.076 0.000 1.208 399 P CA -0.200 62.949 63.100 0.080 0.000 0.777 399 P CB 0.425 32.168 31.700 0.071 0.000 0.875 400 T N -1.413 113.179 114.554 0.064 0.000 2.699 400 T HA -0.256 4.100 4.350 0.009 0.000 0.268 400 T C 1.086 175.811 174.700 0.042 0.000 1.036 400 T CA 1.737 63.866 62.100 0.048 0.000 1.147 400 T CB -1.039 67.850 68.868 0.035 0.000 0.862 400 T HN 0.523 nan 8.240 nan 0.000 0.446 401 D N 0.888 121.314 120.400 0.044 0.000 2.371 401 D HA 0.005 4.651 4.640 0.009 0.000 0.234 401 D C 1.435 177.761 176.300 0.044 0.000 1.049 401 D CA 0.273 54.297 54.000 0.039 0.000 0.907 401 D CB -0.362 40.461 40.800 0.038 0.000 0.891 401 D HN 0.500 nan 8.370 nan 0.000 0.531 402 L N -1.537 119.717 121.223 0.052 0.000 3.174 402 L HA 0.163 4.509 4.340 0.009 0.000 0.283 402 L C 1.374 178.267 176.870 0.039 0.000 1.187 402 L CA -0.042 54.831 54.840 0.055 0.000 1.018 402 L CB 0.036 42.155 42.059 0.100 0.000 1.433 402 L HN 0.019 nan 8.230 nan 0.000 0.593 403 Q N 0.538 120.367 119.800 0.047 0.000 2.304 403 Q HA 0.370 4.715 4.340 0.009 0.000 0.301 403 Q C 1.328 177.344 176.000 0.026 0.000 1.063 403 Q CA 0.919 56.752 55.803 0.050 0.000 0.947 403 Q CB -0.078 28.690 28.738 0.050 0.000 1.201 403 Q HN 0.557 nan 8.270 nan 0.000 0.389 404 G N 0.963 109.779 108.800 0.028 0.000 2.299 404 G HA2 -0.237 3.729 3.960 0.009 0.000 0.237 404 G HA3 -0.237 3.729 3.960 0.009 0.000 0.237 404 G C 0.637 175.511 174.900 -0.044 0.000 1.027 404 G CA 0.128 45.232 45.100 0.006 0.000 0.619 404 G HN 1.490 nan 8.290 nan 0.000 0.513 405 I N 2.027 122.543 120.570 -0.090 0.000 2.815 405 I HA 0.460 4.636 4.170 0.009 0.000 0.291 405 I C 0.614 176.538 176.117 -0.322 0.000 1.209 405 I CA 0.971 62.133 61.300 -0.231 0.000 1.431 405 I CB 0.498 38.302 38.000 -0.327 0.000 1.351 405 I HN 0.507 nan 8.210 nan 0.000 0.585 406 K N 6.645 126.827 120.400 -0.364 0.000 2.450 406 K HA 0.382 4.707 4.320 0.009 0.000 0.257 406 K C -0.751 175.686 176.600 -0.272 0.000 0.953 406 K CA -0.493 55.661 56.287 -0.221 0.000 0.844 406 K CB 0.635 33.097 32.500 -0.063 0.000 1.103 406 K HN 0.584 nan 8.250 nan 0.000 0.429 407 F N -0.654 119.387 119.950 0.153 0.000 2.505 407 F HA 0.301 4.833 4.527 0.009 0.000 0.289 407 F C 0.736 176.671 175.800 0.224 0.000 1.101 407 F CA -0.291 57.805 58.000 0.159 0.000 1.446 407 F CB 0.347 39.435 39.000 0.146 0.000 1.123 407 F HN 0.711 nan 8.300 nan 0.000 0.564 408 W N 1.810 123.236 121.300 0.211 0.000 2.529 408 W HA 0.579 5.243 4.660 0.007 0.000 0.321 408 W C -0.619 175.946 176.519 0.076 0.000 1.047 408 W CA -1.040 56.390 57.345 0.141 0.000 1.216 408 W CB 0.736 30.286 29.460 0.150 0.000 1.357 408 W HN -0.244 nan 8.180 nan 0.000 0.489 409 K N 6.993 126.990 120.400 -0.670 0.000 2.378 409 K HA 0.690 5.016 4.320 0.009 0.000 0.252 409 K C -3.026 172.761 176.600 -1.354 0.000 0.931 409 K CA -1.592 54.101 56.287 -0.990 0.000 0.794 409 K CB 1.367 33.556 32.500 -0.520 0.000 1.181 409 K HN 0.482 nan 8.250 nan 0.000 0.425 410 P HA 0.339 nan 4.420 nan 0.000 0.277 410 P C -0.798 176.215 177.300 -0.478 0.000 1.271 410 P CA -0.344 62.234 63.100 -0.871 0.000 0.795 410 P CB 0.664 31.975 31.700 -0.648 0.000 1.101 415 W N 2.287 123.625 121.300 0.063 0.000 2.388 415 W HA 0.019 4.683 4.660 0.008 0.000 0.294 415 W C 2.704 179.294 176.519 0.119 0.000 1.212 415 W CA 2.664 60.058 57.345 0.080 0.000 1.271 415 W CB 0.223 29.729 29.460 0.077 0.000 1.126 415 W HN 0.676 nan 8.180 nan 0.000 0.535 416 E N 0.307 120.726 120.200 0.365 0.000 2.085 416 E HA -0.222 4.133 4.350 0.009 0.000 0.194 416 E C 2.237 178.901 176.600 0.106 0.000 0.994 416 E CA 2.020 58.587 56.400 0.278 0.000 0.801 416 E CB -0.967 29.029 29.700 0.494 0.000 0.743 416 E HN 0.229 nan 8.360 nan 0.000 0.453 417 K N 1.809 122.233 120.400 0.039 0.000 2.001 417 K HA -0.275 4.051 4.320 0.009 0.000 0.214 417 K C 1.734 178.335 176.600 0.002 0.000 1.050 417 K CA 2.170 58.456 56.287 -0.002 0.000 0.934 417 K CB -1.764 30.725 32.500 -0.019 0.000 0.718 417 K HN 0.433 nan 8.250 nan 0.000 0.443 418 N N 0.043 118.695 118.700 -0.080 0.000 2.061 418 N HA -0.152 4.593 4.740 0.009 0.000 0.193 418 N C 2.054 177.459 175.510 -0.175 0.000 1.030 418 N CA 1.594 54.568 53.050 -0.128 0.000 0.856 418 N CB 0.044 38.423 38.487 -0.179 0.000 1.023 418 N HN 0.339 nan 8.380 nan 0.000 0.424 419 K N 0.261 120.459 120.400 -0.336 0.000 2.057 419 K HA -0.163 4.163 4.320 0.009 0.000 0.207 419 K C 1.885 178.447 176.600 -0.063 0.000 1.049 419 K CA 1.017 57.104 56.287 -0.334 0.000 0.931 419 K CB -0.607 31.502 32.500 -0.652 0.000 0.714 419 K HN 0.318 nan 8.250 nan 0.000 0.440 420 Y N 2.336 122.613 120.300 -0.037 0.000 2.128 420 Y HA -0.332 4.222 4.550 0.007 0.000 0.284 420 Y C 2.799 178.680 175.900 -0.032 0.000 1.154 420 Y CA 2.766 60.897 58.100 0.051 0.000 1.149 420 Y CB -0.463 38.020 38.460 0.037 0.000 0.976 420 Y HN 0.326 nan 8.280 nan 0.000 0.505 421 E N 0.458 120.705 120.200 0.078 0.000 2.110 421 E HA -0.130 4.225 4.350 0.009 0.000 0.193 421 E C 1.039 177.590 176.600 -0.081 0.000 0.988 421 E CA 1.422 57.827 56.400 0.009 0.000 0.804 421 E CB -0.813 28.895 29.700 0.013 0.000 0.745 421 E HN 0.522 nan 8.360 nan 0.000 0.458 422 D N 0.000 120.345 120.400 -0.092 0.000 6.856 422 D HA 0.000 4.646 4.640 0.009 0.000 0.175 422 D CA 0.000 53.935 54.000 -0.109 0.000 0.868 422 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 422 D HN 0.000 nan 8.370 nan 0.000 0.683