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_A DATA FIRST_RESID 258 DATA SEQUENCE NHFDVISAFI KSIRGSDPDA TLYWLANMVE AGEDPNFIFR RLLISACEDI DATA SEQUENCE GLADPNAIVV VQSCCDAFDR VGFPEGLFFL SQASLYLAIS PKSNSTKSIF DATA SEQUENCE KAMEAIKXXX XXLVPNHLKN NASNYLNPHN YXXXXLQQEY LPTDLXXIKF DATA SEQUENCE WKPKXXGWEK NKY 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 258 N HA 0.000 nan 4.740 nan 0.000 0.220 258 N C 0.000 175.610 175.510 0.167 0.000 1.280 258 N CA 0.000 53.151 53.050 0.169 0.000 0.885 258 N CB 0.000 38.554 38.487 0.111 0.000 1.341 259 H N -0.792 118.278 119.070 0.000 0.000 2.547 259 H HA 0.280 4.843 4.556 0.011 0.000 0.272 259 H C 1.081 176.372 175.328 -0.061 0.000 0.989 259 H CA 0.611 56.615 56.048 -0.074 0.000 1.214 259 H CB -0.620 29.035 29.762 -0.179 0.000 1.389 259 H HN 0.446 nan 8.280 nan 0.000 0.577 260 F N 1.969 121.758 119.950 -0.269 0.000 2.293 260 F HA -0.064 4.470 4.527 0.010 0.000 0.300 260 F C 1.845 177.589 175.800 -0.094 0.000 1.086 260 F CA 1.156 59.045 58.000 -0.185 0.000 1.375 260 F CB 0.080 39.018 39.000 -0.103 0.000 1.045 260 F HN 0.140 nan 8.300 nan 0.000 0.516 261 D N -0.395 120.058 120.400 0.087 0.000 2.149 261 D HA -0.099 4.547 4.640 0.011 0.000 0.201 261 D C 2.504 178.736 176.300 -0.113 0.000 0.972 261 D CA 1.014 55.008 54.000 -0.010 0.000 0.835 261 D CB -0.368 40.428 40.800 -0.007 0.000 0.966 261 D HN 0.096 nan 8.370 nan 0.000 0.476 262 V N 1.053 120.921 119.914 -0.076 0.000 2.379 262 V HA -0.128 3.999 4.120 0.011 0.000 0.245 262 V C 2.417 178.467 176.094 -0.072 0.000 1.044 262 V CA 0.831 63.065 62.300 -0.111 0.000 1.036 262 V CB -0.187 31.661 31.823 0.042 0.000 0.664 262 V HN 0.123 nan 8.190 nan 0.000 0.453 263 I N -0.303 120.256 120.570 -0.018 0.000 2.546 263 I HA -0.167 4.010 4.170 0.011 0.000 0.255 263 I C 2.600 178.761 176.117 0.073 0.000 1.163 263 I CA 1.446 62.770 61.300 0.039 0.000 1.457 263 I CB -0.043 37.926 38.000 -0.052 0.000 1.092 263 I HN 0.322 nan 8.210 nan 0.000 0.434 264 S N 0.681 116.380 115.700 -0.002 0.000 2.356 264 S HA -0.179 4.297 4.470 0.011 0.000 0.223 264 S C 2.291 176.823 174.600 -0.114 0.000 1.032 264 S CA 1.399 59.579 58.200 -0.034 0.000 1.005 264 S CB -0.465 62.713 63.200 -0.037 0.000 0.867 264 S HN 0.599 nan 8.310 nan 0.000 0.449 265 A N 0.740 123.394 122.820 -0.278 0.000 1.902 265 A HA -0.001 4.325 4.320 0.011 0.000 0.217 265 A C 2.000 179.414 177.584 -0.284 0.000 1.181 265 A CA 1.673 53.393 52.037 -0.529 0.000 0.623 265 A CB -1.156 17.022 19.000 -1.370 0.000 0.818 265 A HN 0.715 nan 8.150 nan 0.000 0.443 266 F N 0.817 120.631 119.950 -0.227 0.000 2.069 266 F HA -0.203 4.331 4.527 0.011 0.000 0.298 266 F C 1.917 177.734 175.800 0.029 0.000 1.113 266 F CA 1.806 59.844 58.000 0.062 0.000 1.214 266 F CB -0.161 38.885 39.000 0.076 0.000 0.978 266 F HN 0.151 nan 8.300 nan 0.000 0.474 267 I N 0.775 121.269 120.570 -0.127 0.000 2.315 267 I HA -0.223 3.954 4.170 0.011 0.000 0.248 267 I C 2.190 178.211 176.117 -0.160 0.000 1.117 267 I CA 1.376 62.534 61.300 -0.236 0.000 1.404 267 I CB -1.348 36.604 38.000 -0.079 0.000 1.071 267 I HN 0.232 nan 8.210 nan 0.000 0.419 268 K N 0.321 120.663 120.400 -0.098 0.000 2.147 268 K HA -0.080 4.246 4.320 0.011 0.000 0.205 268 K C 2.256 178.827 176.600 -0.047 0.000 1.049 268 K CA 1.292 57.538 56.287 -0.068 0.000 0.936 268 K CB -0.106 32.359 32.500 -0.058 0.000 0.722 268 K HN 0.147 nan 8.250 nan 0.000 0.446 269 S N 1.244 116.927 115.700 -0.027 0.000 2.355 269 S HA -0.071 4.406 4.470 0.011 0.000 0.222 269 S C 1.947 176.519 174.600 -0.046 0.000 1.031 269 S CA 0.949 59.169 58.200 0.034 0.000 0.993 269 S CB -0.200 63.123 63.200 0.205 0.000 0.859 269 S HN 0.187 nan 8.310 nan 0.000 0.453 270 I N 1.350 121.821 120.570 -0.165 0.000 2.118 270 I HA -0.260 3.916 4.170 0.011 0.000 0.241 270 I C 2.743 178.801 176.117 -0.097 0.000 1.070 270 I CA 1.415 62.611 61.300 -0.173 0.000 1.327 270 I CB -0.311 37.508 38.000 -0.302 0.000 1.034 270 I HN 0.225 nan 8.210 nan 0.000 0.405 271 R N 1.038 121.484 120.500 -0.090 0.000 2.127 271 R HA -0.143 4.203 4.340 0.011 0.000 0.238 271 R C 1.974 178.253 176.300 -0.035 0.000 1.134 271 R CA 1.564 57.632 56.100 -0.054 0.000 0.975 271 R CB -0.381 29.890 30.300 -0.048 0.000 0.865 271 R HN 0.434 nan 8.270 nan 0.000 0.447 272 G N -1.070 107.713 108.800 -0.029 0.000 3.088 272 G HA2 -0.010 3.956 3.960 0.011 0.000 0.212 272 G HA3 -0.010 3.956 3.960 0.011 0.000 0.212 272 G C -0.014 174.879 174.900 -0.011 0.000 1.173 272 G CA 0.334 45.426 45.100 -0.013 0.000 0.779 272 G HN 0.262 nan 8.290 nan 0.000 0.540 273 S N 0.045 115.733 115.700 -0.021 0.000 3.706 273 S HA -0.167 4.310 4.470 0.011 0.000 0.363 273 S C -0.357 174.238 174.600 -0.007 0.000 0.999 273 S CA 0.859 59.047 58.200 -0.020 0.000 1.143 273 S CB -1.044 62.144 63.200 -0.019 0.000 0.902 273 S HN 0.614 nan 8.310 nan 0.000 0.476 274 D N 0.726 121.127 120.400 0.002 0.000 2.446 274 D HA 0.333 4.979 4.640 0.011 0.000 0.251 274 D C -1.416 174.901 176.300 0.028 0.000 1.137 274 D CA -2.108 51.903 54.000 0.019 0.000 0.890 274 D CB 1.325 42.147 40.800 0.037 0.000 1.071 274 D HN 0.089 nan 8.370 nan 0.000 0.528 275 P HA -0.022 nan 4.420 nan 0.000 0.225 275 P C 0.670 178.002 177.300 0.053 0.000 1.156 275 P CA 0.537 63.658 63.100 0.036 0.000 0.787 275 P CB 0.871 32.589 31.700 0.031 0.000 0.802 276 D N 0.318 120.740 120.400 0.038 0.000 2.120 276 D HA -0.049 4.597 4.640 0.011 0.000 0.202 276 D C 2.081 178.405 176.300 0.040 0.000 0.972 276 D CA 1.294 55.311 54.000 0.029 0.000 0.837 276 D CB -0.396 40.403 40.800 -0.002 0.000 0.989 276 D HN 0.078 nan 8.370 nan 0.000 0.469 277 A N 0.984 123.833 122.820 0.048 0.000 1.898 277 A HA -0.143 4.183 4.320 0.011 0.000 0.216 277 A C 2.385 180.100 177.584 0.218 0.000 1.181 277 A CA 1.918 54.003 52.037 0.081 0.000 0.620 277 A CB -0.969 18.137 19.000 0.177 0.000 0.819 277 A HN 0.149 nan 8.150 nan 0.000 0.442 278 T N 0.782 115.462 114.554 0.211 0.000 2.624 278 T HA -0.203 4.154 4.350 0.011 0.000 0.268 278 T C 1.797 176.691 174.700 0.323 0.000 1.041 278 T CA 1.829 64.078 62.100 0.249 0.000 1.159 278 T CB -0.498 68.421 68.868 0.086 0.000 0.863 278 T HN 0.387 nan 8.240 nan 0.000 0.434 279 L N -0.714 120.623 121.223 0.189 0.000 2.056 279 L HA -0.072 4.274 4.340 0.011 0.000 0.207 279 L C 2.354 179.271 176.870 0.079 0.000 1.078 279 L CA 1.424 56.346 54.840 0.137 0.000 0.749 279 L CB -0.607 41.504 42.059 0.087 0.000 0.901 279 L HN 0.269 nan 8.230 nan 0.000 0.433 280 Y N -0.080 120.156 120.300 -0.106 0.000 2.097 280 Y HA -0.297 4.259 4.550 0.010 0.000 0.282 280 Y C 2.231 177.955 175.900 -0.293 0.000 1.152 280 Y CA 1.644 59.566 58.100 -0.295 0.000 1.136 280 Y CB -0.543 37.605 38.460 -0.520 0.000 0.975 280 Y HN 0.051 nan 8.280 nan 0.000 0.498 281 W N -0.374 121.028 121.300 0.169 0.000 2.363 281 W HA -0.190 4.476 4.660 0.010 0.000 0.296 281 W C 2.262 178.739 176.519 -0.069 0.000 1.212 281 W CA 0.655 58.040 57.345 0.066 0.000 1.260 281 W CB -0.782 28.832 29.460 0.258 0.000 1.131 281 W HN 0.183 nan 8.180 nan 0.000 0.530 282 L N 1.623 122.951 121.223 0.175 0.000 1.990 282 L HA -0.201 4.145 4.340 0.011 0.000 0.213 282 L C 2.415 179.202 176.870 -0.139 0.000 1.072 282 L CA 2.601 57.379 54.840 -0.103 0.000 0.755 282 L CB -1.426 40.656 42.059 0.038 0.000 0.889 282 L HN -0.005 nan 8.230 nan 0.000 0.432 283 A N -0.489 122.246 122.820 -0.140 0.000 1.908 283 A HA -0.286 4.041 4.320 0.011 0.000 0.218 283 A C 2.259 179.710 177.584 -0.221 0.000 1.181 283 A CA 1.862 53.786 52.037 -0.189 0.000 0.627 283 A CB -1.042 17.834 19.000 -0.207 0.000 0.818 283 A HN 0.686 nan 8.150 nan 0.000 0.445 284 N N 0.054 118.586 118.700 -0.280 0.000 2.061 284 N HA -0.184 4.562 4.740 0.011 0.000 0.193 284 N C 1.779 177.230 175.510 -0.099 0.000 1.030 284 N CA 2.235 55.169 53.050 -0.193 0.000 0.856 284 N CB -0.351 38.064 38.487 -0.119 0.000 1.023 284 N HN 0.588 nan 8.380 nan 0.000 0.424 285 M N 0.135 119.681 119.600 -0.091 0.000 2.159 285 M HA -0.116 4.371 4.480 0.011 0.000 0.263 285 M C 2.290 178.525 176.300 -0.108 0.000 1.063 285 M CA 1.308 56.557 55.300 -0.086 0.000 1.110 285 M CB -0.229 32.288 32.600 -0.137 0.000 1.374 285 M HN 0.136 nan 8.290 nan 0.000 0.411 286 V N -0.783 119.045 119.914 -0.144 0.000 2.488 286 V HA -0.100 4.026 4.120 0.011 0.000 0.246 286 V C 1.972 177.941 176.094 -0.208 0.000 1.046 286 V CA 1.415 63.603 62.300 -0.186 0.000 1.053 286 V CB -0.498 31.197 31.823 -0.213 0.000 0.679 286 V HN 0.330 nan 8.190 nan 0.000 0.458 287 E N 1.716 121.812 120.200 -0.174 0.000 2.160 287 E HA -0.139 4.218 4.350 0.011 0.000 0.195 287 E C 2.133 178.659 176.600 -0.124 0.000 0.991 287 E CA 1.636 57.946 56.400 -0.150 0.000 0.810 287 E CB -0.564 29.057 29.700 -0.132 0.000 0.742 287 E HN 0.771 nan 8.360 nan 0.000 0.466 288 A N 0.391 123.147 122.820 -0.107 0.000 2.252 288 A HA 0.264 4.590 4.320 0.011 0.000 0.207 288 A C 1.572 179.097 177.584 -0.098 0.000 1.194 288 A CA 0.782 52.767 52.037 -0.086 0.000 0.809 288 A CB -0.533 18.432 19.000 -0.058 0.000 0.814 288 A HN 0.238 nan 8.150 nan 0.000 0.482 289 G N 0.110 108.837 108.800 -0.121 0.000 2.283 289 G HA2 -0.294 3.672 3.960 0.011 0.000 0.280 289 G HA3 -0.294 3.672 3.960 0.011 0.000 0.280 289 G C 0.053 174.910 174.900 -0.072 0.000 1.029 289 G CA 0.657 45.692 45.100 -0.108 0.000 0.840 289 G HN 0.826 nan 8.290 nan 0.000 0.505 290 E N 0.382 120.548 120.200 -0.058 0.000 2.418 290 E HA 0.309 4.666 4.350 0.011 0.000 0.261 290 E C 0.488 177.115 176.600 0.045 0.000 1.070 290 E CA -0.244 56.146 56.400 -0.017 0.000 0.931 290 E CB 0.523 30.241 29.700 0.030 0.000 0.954 290 E HN 0.256 nan 8.360 nan 0.000 0.439 291 D N 4.319 124.748 120.400 0.049 0.000 2.371 291 D HA 0.091 4.737 4.640 0.011 0.000 0.256 291 D C -1.865 174.530 176.300 0.159 0.000 1.193 291 D CA -2.035 52.031 54.000 0.111 0.000 0.881 291 D CB 1.164 41.997 40.800 0.056 0.000 1.143 291 D HN 0.221 nan 8.370 nan 0.000 0.473 292 P HA -0.088 nan 4.420 nan 0.000 0.220 292 P C 0.506 177.824 177.300 0.029 0.000 1.148 292 P CA 1.121 64.193 63.100 -0.046 0.000 0.803 292 P CB 0.101 31.598 31.700 -0.338 0.000 0.782 293 N N -1.294 117.485 118.700 0.131 0.000 2.244 293 N HA -0.137 4.609 4.740 0.011 0.000 0.183 293 N C 1.488 177.110 175.510 0.187 0.000 1.016 293 N CA 0.359 53.514 53.050 0.175 0.000 0.866 293 N CB -0.631 37.947 38.487 0.151 0.000 0.980 293 N HN 0.079 nan 8.380 nan 0.000 0.430 294 F N 1.721 121.682 119.950 0.019 0.000 2.186 294 F HA 0.037 4.570 4.527 0.011 0.000 0.299 294 F C 1.743 177.516 175.800 -0.046 0.000 1.090 294 F CA 0.926 58.923 58.000 -0.005 0.000 1.307 294 F CB -0.033 38.954 39.000 -0.021 0.000 1.019 294 F HN -0.069 nan 8.300 nan 0.000 0.489 295 I N -1.020 119.485 120.570 -0.108 0.000 2.202 295 I HA -0.267 3.909 4.170 0.011 0.000 0.242 295 I C 2.075 178.041 176.117 -0.251 0.000 1.091 295 I CA 1.093 62.202 61.300 -0.318 0.000 1.368 295 I CB -0.656 37.086 38.000 -0.430 0.000 1.058 295 I HN 0.013 nan 8.210 nan 0.000 0.410 296 F N 0.961 120.848 119.950 -0.105 0.000 2.134 296 F HA -0.171 4.362 4.527 0.010 0.000 0.299 296 F C 2.723 178.495 175.800 -0.046 0.000 1.097 296 F CA 1.450 59.409 58.000 -0.068 0.000 1.264 296 F CB -0.579 38.364 39.000 -0.095 0.000 1.001 296 F HN -0.074 nan 8.300 nan 0.000 0.479 297 R N 0.277 120.844 120.500 0.111 0.000 2.091 297 R HA -0.160 4.186 4.340 0.011 0.000 0.238 297 R C 2.360 178.665 176.300 0.008 0.000 1.136 297 R CA 1.301 57.433 56.100 0.054 0.000 0.959 297 R CB -0.046 30.275 30.300 0.034 0.000 0.856 297 R HN 0.038 nan 8.270 nan 0.000 0.437 298 R N 0.567 121.024 120.500 -0.071 0.000 2.115 298 R HA -0.074 4.272 4.340 0.011 0.000 0.230 298 R C 2.314 178.627 176.300 0.022 0.000 1.111 298 R CA 0.902 56.967 56.100 -0.057 0.000 0.976 298 R CB -0.685 29.534 30.300 -0.134 0.000 0.870 298 R HN 0.342 nan 8.270 nan 0.000 0.445 299 L N 0.350 121.611 121.223 0.063 0.000 2.017 299 L HA -0.143 4.203 4.340 0.011 0.000 0.208 299 L C 2.524 179.447 176.870 0.089 0.000 1.073 299 L CA 1.055 55.952 54.840 0.095 0.000 0.745 299 L CB -0.489 41.651 42.059 0.135 0.000 0.894 299 L HN 0.111 nan 8.230 nan 0.000 0.432 300 L N -0.346 120.936 121.223 0.099 0.000 2.012 300 L HA -0.288 4.058 4.340 0.011 0.000 0.210 300 L C 2.526 179.428 176.870 0.052 0.000 1.073 300 L CA 1.670 56.555 54.840 0.074 0.000 0.748 300 L CB -0.372 41.725 42.059 0.064 0.000 0.891 300 L HN 0.250 nan 8.230 nan 0.000 0.431 301 I N -1.062 119.533 120.570 0.043 0.000 2.226 301 I HA -0.330 3.846 4.170 0.011 0.000 0.245 301 I C 2.830 178.967 176.117 0.035 0.000 1.100 301 I CA 1.514 62.836 61.300 0.037 0.000 1.374 301 I CB -0.331 37.685 38.000 0.027 0.000 1.057 301 I HN 0.245 nan 8.210 nan 0.000 0.413 302 S N 0.787 116.503 115.700 0.026 0.000 2.382 302 S HA -0.176 4.300 4.470 0.011 0.000 0.228 302 S C 2.209 176.831 174.600 0.037 0.000 1.027 302 S CA 1.302 59.511 58.200 0.016 0.000 0.991 302 S CB -0.265 62.926 63.200 -0.015 0.000 0.823 302 S HN 0.454 nan 8.310 nan 0.000 0.469 303 A N -0.154 122.699 122.820 0.055 0.000 2.070 303 A HA -0.090 4.236 4.320 0.011 0.000 0.220 303 A C 2.516 180.137 177.584 0.061 0.000 1.159 303 A CA 1.588 53.668 52.037 0.073 0.000 0.656 303 A CB -1.197 17.849 19.000 0.077 0.000 0.800 303 A HN 0.809 nan 8.150 nan 0.000 0.453 304 C N -1.695 117.637 119.300 0.053 0.000 2.689 304 C HA 0.274 4.740 4.460 0.011 0.000 0.336 304 C C 2.201 177.231 174.990 0.066 0.000 1.304 304 C CA 0.902 59.953 59.018 0.055 0.000 1.860 304 C CB -0.285 27.482 27.740 0.044 0.000 2.405 304 C HN 0.692 nan 8.230 nan 0.000 0.557 305 E N -0.109 120.126 120.200 0.059 0.000 2.250 305 E HA -0.092 4.265 4.350 0.011 0.000 0.192 305 E C 0.996 177.627 176.600 0.052 0.000 0.986 305 E CA 1.049 57.488 56.400 0.064 0.000 0.849 305 E CB 0.004 29.738 29.700 0.056 0.000 0.797 305 E HN 0.635 nan 8.360 nan 0.000 0.482 306 D N -0.533 119.891 120.400 0.039 0.000 2.455 306 D HA 0.069 4.716 4.640 0.011 0.000 0.228 306 D C 1.449 177.768 176.300 0.033 0.000 1.070 306 D CA 0.192 54.207 54.000 0.024 0.000 0.881 306 D CB 0.583 41.383 40.800 -0.001 0.000 1.087 306 D HN 0.198 nan 8.370 nan 0.000 0.498 307 I N 0.333 120.932 120.570 0.049 0.000 3.132 307 I HA 0.204 4.380 4.170 0.011 0.000 0.255 307 I C 1.853 178.021 176.117 0.084 0.000 1.118 307 I CA 0.886 62.222 61.300 0.060 0.000 1.463 307 I CB -0.726 37.317 38.000 0.071 0.000 1.356 307 I HN 0.080 nan 8.210 nan 0.000 0.463 308 G N 1.414 110.265 108.800 0.084 0.000 2.622 308 G HA2 -0.334 3.632 3.960 0.011 0.000 0.307 308 G HA3 -0.334 3.632 3.960 0.011 0.000 0.307 308 G C 0.910 175.879 174.900 0.116 0.000 1.226 308 G CA 0.609 45.768 45.100 0.098 0.000 0.997 308 G HN 0.338 nan 8.290 nan 0.000 0.551 309 L N 1.742 123.082 121.223 0.195 0.000 2.622 309 L HA 0.247 4.594 4.340 0.011 0.000 0.233 309 L C 3.239 180.323 176.870 0.357 0.000 1.156 309 L CA 1.104 56.130 54.840 0.310 0.000 0.866 309 L CB -0.665 41.679 42.059 0.474 0.000 0.980 309 L HN 0.700 nan 8.230 nan 0.000 0.448 310 A N -0.099 122.859 122.820 0.229 0.000 1.940 310 A HA -0.203 4.123 4.320 0.011 0.000 0.219 310 A C 0.844 178.549 177.584 0.201 0.000 1.176 310 A CA 1.757 53.913 52.037 0.198 0.000 0.631 310 A CB -0.169 18.898 19.000 0.113 0.000 0.814 310 A HN 0.430 nan 8.150 nan 0.000 0.446 311 D N -2.980 117.500 120.400 0.133 0.000 2.365 311 D HA 0.328 4.975 4.640 0.011 0.000 0.235 311 D C -2.719 173.564 176.300 -0.030 0.000 1.368 311 D CA -1.563 52.477 54.000 0.067 0.000 1.001 311 D CB 1.354 42.204 40.800 0.084 0.000 1.364 311 D HN -0.097 nan 8.370 nan 0.000 0.577 312 P HA 0.111 nan 4.420 nan 0.000 0.241 312 P C 0.306 177.485 177.300 -0.201 0.000 1.191 312 P CA 0.474 63.401 63.100 -0.289 0.000 0.771 312 P CB 0.250 31.540 31.700 -0.683 0.000 0.929 313 N N -0.324 118.290 118.700 -0.144 0.000 2.398 313 N HA 0.070 4.817 4.740 0.011 0.000 0.188 313 N C 1.630 177.128 175.510 -0.020 0.000 1.122 313 N CA 0.432 53.434 53.050 -0.079 0.000 0.866 313 N CB -0.465 37.985 38.487 -0.062 0.000 0.970 313 N HN 0.002 nan 8.380 nan 0.000 0.462 314 A N 1.282 124.146 122.820 0.072 0.000 1.917 314 A HA -0.193 4.133 4.320 0.011 0.000 0.219 314 A C 2.018 179.604 177.584 0.004 0.000 1.182 314 A CA 1.388 53.511 52.037 0.143 0.000 0.633 314 A CB -0.862 18.296 19.000 0.263 0.000 0.819 314 A HN 0.461 nan 8.150 nan 0.000 0.448 315 I N -2.052 118.515 120.570 -0.006 0.000 2.614 315 I HA -0.094 4.083 4.170 0.011 0.000 0.258 315 I C 1.880 177.963 176.117 -0.056 0.000 1.189 315 I CA 0.950 62.237 61.300 -0.021 0.000 1.462 315 I CB -0.598 37.391 38.000 -0.019 0.000 1.092 315 I HN 0.058 nan 8.210 nan 0.000 0.442 316 V N 0.993 120.859 119.914 -0.080 0.000 2.283 316 V HA -0.167 3.960 4.120 0.011 0.000 0.243 316 V C 2.662 178.681 176.094 -0.125 0.000 1.039 316 V CA 1.683 63.926 62.300 -0.094 0.000 1.016 316 V CB -0.555 31.214 31.823 -0.091 0.000 0.650 316 V HN 0.339 nan 8.190 nan 0.000 0.449 317 V N 0.117 119.916 119.914 -0.192 0.000 2.255 317 V HA -0.254 3.872 4.120 0.011 0.000 0.247 317 V C 2.477 178.463 176.094 -0.180 0.000 1.051 317 V CA 2.149 64.288 62.300 -0.269 0.000 1.018 317 V CB -0.657 30.789 31.823 -0.628 0.000 0.641 317 V HN 0.401 nan 8.190 nan 0.000 0.445 318 V N -0.709 119.125 119.914 -0.134 0.000 2.295 318 V HA -0.348 3.778 4.120 0.011 0.000 0.246 318 V C 2.449 178.530 176.094 -0.022 0.000 1.049 318 V CA 2.215 64.517 62.300 0.002 0.000 1.024 318 V CB -0.755 31.107 31.823 0.065 0.000 0.648 318 V HN 0.552 nan 8.190 nan 0.000 0.447 319 Q N -0.154 119.608 119.800 -0.063 0.000 2.096 319 Q HA -0.185 4.161 4.340 0.011 0.000 0.204 319 Q C 2.494 178.400 176.000 -0.157 0.000 0.982 319 Q CA 2.049 57.789 55.803 -0.106 0.000 0.850 319 Q CB -0.211 28.476 28.738 -0.084 0.000 0.901 319 Q HN 0.661 nan 8.270 nan 0.000 0.422 320 S N -0.106 115.510 115.700 -0.141 0.000 2.368 320 S HA -0.179 4.298 4.470 0.011 0.000 0.225 320 S C 2.081 176.543 174.600 -0.230 0.000 1.030 320 S CA 1.165 59.264 58.200 -0.169 0.000 0.999 320 S CB -0.395 62.725 63.200 -0.133 0.000 0.844 320 S HN 0.487 nan 8.310 nan 0.000 0.459 321 C N 1.427 120.633 119.300 -0.156 0.000 2.425 321 C HA -0.105 4.362 4.460 0.011 0.000 0.277 321 C C 2.958 177.685 174.990 -0.438 0.000 1.280 321 C CA 0.165 59.106 59.018 -0.129 0.000 1.744 321 C CB -1.716 26.166 27.740 0.238 0.000 1.989 321 C HN 0.705 nan 8.230 nan 0.000 0.491 322 C N 0.618 119.523 119.300 -0.659 0.000 2.453 322 C HA -0.104 4.362 4.460 0.011 0.000 0.277 322 C C 2.318 177.009 174.990 -0.499 0.000 1.262 322 C CA 0.877 59.299 59.018 -0.992 0.000 1.718 322 C CB -1.386 25.934 27.740 -0.700 0.000 2.031 322 C HN 0.559 nan 8.230 nan 0.000 0.480 323 D N 1.388 121.576 120.400 -0.353 0.000 2.123 323 D HA -0.103 4.543 4.640 0.011 0.000 0.196 323 D C 2.331 178.446 176.300 -0.309 0.000 0.992 323 D CA 1.922 55.766 54.000 -0.261 0.000 0.833 323 D CB -0.582 40.093 40.800 -0.209 0.000 0.954 323 D HN 0.526 nan 8.370 nan 0.000 0.455 324 A N 0.278 122.813 122.820 -0.476 0.000 1.902 324 A HA -0.166 4.160 4.320 0.011 0.000 0.217 324 A C 2.140 179.352 177.584 -0.620 0.000 1.181 324 A CA 0.990 52.597 52.037 -0.717 0.000 0.623 324 A CB -1.017 17.150 19.000 -1.389 0.000 0.818 324 A HN 0.242 nan 8.150 nan 0.000 0.443 325 F N 1.040 120.637 119.950 -0.588 0.000 2.134 325 F HA -0.202 4.331 4.527 0.010 0.000 0.299 325 F C 1.992 177.709 175.800 -0.138 0.000 1.097 325 F CA 2.021 59.932 58.000 -0.148 0.000 1.264 325 F CB -0.151 38.783 39.000 -0.111 0.000 1.001 325 F HN 0.242 nan 8.300 nan 0.000 0.479 326 D N 0.333 120.710 120.400 -0.038 0.000 2.127 326 D HA -0.287 4.360 4.640 0.011 0.000 0.190 326 D C 2.591 178.808 176.300 -0.137 0.000 1.000 326 D CA 2.352 56.316 54.000 -0.060 0.000 0.839 326 D CB -0.461 40.299 40.800 -0.066 0.000 0.955 326 D HN 0.357 nan 8.370 nan 0.000 0.446 327 R N 0.588 120.995 120.500 -0.155 0.000 2.096 327 R HA -0.070 4.276 4.340 0.011 0.000 0.235 327 R C 2.493 178.711 176.300 -0.137 0.000 1.127 327 R CA 1.657 57.681 56.100 -0.126 0.000 0.968 327 R CB -1.227 29.004 30.300 -0.115 0.000 0.861 327 R HN 0.255 nan 8.270 nan 0.000 0.440 328 V N -1.087 118.715 119.914 -0.187 0.000 2.795 328 V HA 0.357 4.483 4.120 0.011 0.000 0.243 328 V C 1.770 177.674 176.094 -0.317 0.000 1.069 328 V CA 0.561 62.770 62.300 -0.151 0.000 1.089 328 V CB -0.585 31.280 31.823 0.069 0.000 0.756 328 V HN 1.086 nan 8.190 nan 0.000 0.471 329 G N 0.506 108.861 108.800 -0.742 0.000 2.740 329 G HA2 -0.261 3.705 3.960 0.011 0.000 0.250 329 G HA3 -0.261 3.705 3.960 0.011 0.000 0.250 329 G C -0.478 174.044 174.900 -0.631 0.000 1.358 329 G CA -0.099 44.456 45.100 -0.909 0.000 0.897 329 G HN 0.191 nan 8.290 nan 0.000 0.567 330 F N 1.635 121.512 119.950 -0.121 0.000 2.406 330 F HA 0.438 4.971 4.527 0.011 0.000 0.327 330 F C 0.459 176.245 175.800 -0.023 0.000 1.153 330 F CA -0.942 57.057 58.000 -0.002 0.000 1.218 330 F CB 0.516 39.561 39.000 0.076 0.000 1.215 330 F HN 0.341 nan 8.300 nan 0.000 0.570 331 P HA -0.047 nan 4.420 nan 0.000 0.221 331 P C 0.985 178.391 177.300 0.176 0.000 1.155 331 P CA 0.904 64.153 63.100 0.248 0.000 0.812 331 P CB 0.294 32.055 31.700 0.101 0.000 0.801 332 E N 0.655 120.913 120.200 0.097 0.000 2.130 332 E HA -0.115 4.241 4.350 0.011 0.000 0.196 332 E C 2.257 178.842 176.600 -0.026 0.000 0.998 332 E CA 1.676 58.128 56.400 0.087 0.000 0.806 332 E CB -1.253 28.499 29.700 0.087 0.000 0.738 332 E HN 0.335 nan 8.360 nan 0.000 0.459 333 G N 0.636 109.389 108.800 -0.078 0.000 2.499 333 G HA2 -0.280 3.687 3.960 0.011 0.000 0.221 333 G HA3 -0.280 3.687 3.960 0.011 0.000 0.221 333 G C 1.426 176.447 174.900 0.202 0.000 1.109 333 G CA 0.822 45.912 45.100 -0.017 0.000 0.749 333 G HN 0.263 nan 8.290 nan 0.000 0.568 334 L N -0.058 121.268 121.223 0.173 0.000 2.089 334 L HA -0.064 4.282 4.340 0.011 0.000 0.213 334 L C 2.408 179.229 176.870 -0.082 0.000 1.079 334 L CA 1.485 56.404 54.840 0.131 0.000 0.758 334 L CB -0.694 41.358 42.059 -0.012 0.000 0.891 334 L HN 0.227 nan 8.230 nan 0.000 0.433 335 F N -1.256 118.617 119.950 -0.129 0.000 2.202 335 F HA -0.217 4.317 4.527 0.011 0.000 0.301 335 F C 2.051 177.788 175.800 -0.105 0.000 1.082 335 F CA 1.331 59.211 58.000 -0.200 0.000 1.313 335 F CB -0.848 37.938 39.000 -0.357 0.000 1.024 335 F HN 0.073 nan 8.300 nan 0.000 0.495 336 F N -1.329 118.867 119.950 0.410 0.000 2.259 336 F HA -0.099 4.434 4.527 0.010 0.000 0.298 336 F C 2.167 178.208 175.800 0.403 0.000 1.088 336 F CA 0.390 58.628 58.000 0.396 0.000 1.358 336 F CB -1.183 38.083 39.000 0.444 0.000 1.040 336 F HN -0.106 nan 8.300 nan 0.000 0.505 337 L N -0.511 120.972 121.223 0.432 0.000 2.072 337 L HA -0.114 4.232 4.340 0.011 0.000 0.205 337 L C 2.671 179.616 176.870 0.124 0.000 1.079 337 L CA 1.663 56.555 54.840 0.088 0.000 0.752 337 L CB -1.443 40.597 42.059 -0.030 0.000 0.906 337 L HN 0.219 nan 8.230 nan 0.000 0.436 338 S N -1.214 114.578 115.700 0.153 0.000 2.371 338 S HA -0.244 4.233 4.470 0.011 0.000 0.224 338 S C 2.009 176.732 174.600 0.206 0.000 1.029 338 S CA 1.526 59.817 58.200 0.153 0.000 0.978 338 S CB -0.118 63.151 63.200 0.116 0.000 0.833 338 S HN 0.583 nan 8.310 nan 0.000 0.466 339 Q N 0.454 120.407 119.800 0.255 0.000 2.084 339 Q HA -0.027 4.319 4.340 0.011 0.000 0.202 339 Q C 2.109 178.270 176.000 0.269 0.000 0.978 339 Q CA 1.694 57.653 55.803 0.260 0.000 0.844 339 Q CB -0.594 28.306 28.738 0.269 0.000 0.898 339 Q HN 0.628 nan 8.270 nan 0.000 0.426 340 A N 0.084 123.069 122.820 0.274 0.000 1.898 340 A HA -0.119 4.207 4.320 0.011 0.000 0.216 340 A C 2.251 179.981 177.584 0.244 0.000 1.181 340 A CA 1.566 53.755 52.037 0.254 0.000 0.620 340 A CB -0.572 18.615 19.000 0.312 0.000 0.819 340 A HN 0.468 nan 8.150 nan 0.000 0.442 341 S N 0.185 116.014 115.700 0.214 0.000 2.345 341 S HA -0.089 4.387 4.470 0.011 0.000 0.220 341 S C 1.830 176.517 174.600 0.145 0.000 1.031 341 S CA 1.460 59.774 58.200 0.190 0.000 0.996 341 S CB -0.529 62.852 63.200 0.302 0.000 0.882 341 S HN 0.480 nan 8.310 nan 0.000 0.445 342 L N -0.004 121.319 121.223 0.167 0.000 2.079 342 L HA -0.154 4.193 4.340 0.011 0.000 0.210 342 L C 2.369 179.319 176.870 0.134 0.000 1.081 342 L CA 1.548 56.467 54.840 0.132 0.000 0.752 342 L CB -0.567 41.574 42.059 0.137 0.000 0.896 342 L HN 0.341 nan 8.230 nan 0.000 0.433 343 Y N 0.678 121.022 120.300 0.074 0.000 2.145 343 Y HA -0.250 4.306 4.550 0.010 0.000 0.286 343 Y C 2.343 178.267 175.900 0.040 0.000 1.145 343 Y CA 1.607 59.745 58.100 0.063 0.000 1.148 343 Y CB -0.119 38.388 38.460 0.079 0.000 0.981 343 Y HN -0.013 nan 8.280 nan 0.000 0.507 344 L N -0.079 121.280 121.223 0.227 0.000 2.083 344 L HA -0.216 4.130 4.340 0.011 0.000 0.209 344 L C 2.806 179.657 176.870 -0.031 0.000 1.083 344 L CA 1.062 55.950 54.840 0.081 0.000 0.752 344 L CB -1.119 40.994 42.059 0.090 0.000 0.899 344 L HN 0.354 nan 8.230 nan 0.000 0.433 345 A N 1.080 123.883 122.820 -0.028 0.000 1.902 345 A HA -0.167 4.159 4.320 0.011 0.000 0.217 345 A C 2.124 179.676 177.584 -0.052 0.000 1.181 345 A CA 1.848 53.859 52.037 -0.044 0.000 0.623 345 A CB -0.664 18.324 19.000 -0.021 0.000 0.818 345 A HN 0.594 nan 8.150 nan 0.000 0.443 346 I N -3.236 117.289 120.570 -0.075 0.000 3.793 346 I HA 0.190 4.367 4.170 0.011 0.000 0.315 346 I C 0.089 176.127 176.117 -0.131 0.000 1.275 346 I CA -0.172 61.077 61.300 -0.085 0.000 1.214 346 I CB 0.012 37.972 38.000 -0.067 0.000 1.018 346 I HN -0.012 nan 8.210 nan 0.000 0.439 347 S N 3.729 119.321 115.700 -0.179 0.000 2.603 347 S HA 0.329 4.805 4.470 0.011 0.000 0.268 347 S C -2.102 172.452 174.600 -0.076 0.000 1.317 347 S CA -0.796 57.297 58.200 -0.177 0.000 1.012 347 S CB 0.381 63.451 63.200 -0.217 0.000 0.926 347 S HN 0.278 nan 8.310 nan 0.000 0.539 348 P HA 0.206 nan 4.420 nan 0.000 0.270 348 P C -0.962 176.343 177.300 0.007 0.000 1.223 348 P CA -0.320 62.776 63.100 -0.005 0.000 0.785 348 P CB 0.452 32.166 31.700 0.022 0.000 0.923 349 K N 0.540 120.946 120.400 0.011 0.000 2.259 349 K HA 0.665 4.991 4.320 0.011 0.000 0.249 349 K C -0.359 176.256 176.600 0.026 0.000 0.942 349 K CA -0.672 55.623 56.287 0.015 0.000 0.816 349 K CB 1.861 34.360 32.500 -0.001 0.000 1.155 349 K HN 0.530 nan 8.250 nan 0.000 0.428 350 S N 1.133 116.856 115.700 0.039 0.000 2.542 350 S HA 0.257 4.733 4.470 0.011 0.000 0.276 350 S C -0.743 173.890 174.600 0.055 0.000 1.148 350 S CA -0.729 57.495 58.200 0.041 0.000 0.886 350 S CB 0.554 63.798 63.200 0.072 0.000 1.109 350 S HN 0.625 nan 8.310 nan 0.000 0.458 351 N N 2.280 121.005 118.700 0.042 0.000 2.238 351 N HA 0.044 4.791 4.740 0.011 0.000 0.222 351 N C 1.258 176.825 175.510 0.096 0.000 1.133 351 N CA 0.465 53.553 53.050 0.063 0.000 0.854 351 N CB 0.113 38.625 38.487 0.041 0.000 1.041 351 N HN 0.548 nan 8.380 nan 0.000 0.510 352 S N 0.063 115.826 115.700 0.106 0.000 2.465 352 S HA -0.210 4.266 4.470 0.011 0.000 0.241 352 S C 1.693 176.480 174.600 0.311 0.000 1.000 352 S CA 1.506 59.807 58.200 0.168 0.000 0.964 352 S CB -1.262 62.017 63.200 0.131 0.000 0.763 352 S HN 0.502 nan 8.310 nan 0.000 0.512 353 T N -1.589 113.110 114.554 0.242 0.000 2.962 353 T HA 0.114 4.471 4.350 0.011 0.000 0.270 353 T C 1.854 176.663 174.700 0.182 0.000 1.088 353 T CA 1.364 63.581 62.100 0.196 0.000 1.127 353 T CB -0.801 68.150 68.868 0.137 0.000 0.883 353 T HN 0.684 nan 8.240 nan 0.000 0.493 354 K N 1.463 121.988 120.400 0.210 0.000 2.432 354 K HA 0.234 4.560 4.320 0.011 0.000 0.196 354 K C 2.382 179.157 176.600 0.292 0.000 1.038 354 K CA 1.044 57.508 56.287 0.294 0.000 0.986 354 K CB -1.107 31.535 32.500 0.236 0.000 0.782 354 K HN 0.532 nan 8.250 nan 0.000 0.485 355 S N 0.817 116.661 115.700 0.239 0.000 2.441 355 S HA -0.174 4.302 4.470 0.011 0.000 0.242 355 S C 1.865 176.557 174.600 0.154 0.000 1.018 355 S CA 1.258 59.604 58.200 0.243 0.000 0.988 355 S CB -0.390 63.023 63.200 0.354 0.000 0.778 355 S HN 0.594 nan 8.310 nan 0.000 0.498 356 I N 1.157 121.752 120.570 0.042 0.000 2.335 356 I HA -0.152 4.025 4.170 0.011 0.000 0.251 356 I C 1.512 177.462 176.117 -0.279 0.000 1.129 356 I CA 1.205 62.397 61.300 -0.180 0.000 1.402 356 I CB -0.469 37.340 38.000 -0.317 0.000 1.069 356 I HN 0.176 nan 8.210 nan 0.000 0.424 357 F N 1.112 121.068 119.950 0.010 0.000 2.186 357 F HA -0.106 4.427 4.527 0.010 0.000 0.299 357 F C 2.625 178.432 175.800 0.013 0.000 1.090 357 F CA 1.842 59.845 58.000 0.005 0.000 1.307 357 F CB -1.374 37.636 39.000 0.016 0.000 1.019 357 F HN 0.060 nan 8.300 nan 0.000 0.489 358 K N 0.636 121.164 120.400 0.212 0.000 2.063 358 K HA -0.051 4.275 4.320 0.011 0.000 0.208 358 K C 2.250 178.897 176.600 0.077 0.000 1.048 358 K CA 1.533 57.942 56.287 0.204 0.000 0.928 358 K CB -1.673 31.012 32.500 0.308 0.000 0.713 358 K HN 0.338 nan 8.250 nan 0.000 0.442 359 A N 0.256 122.960 122.820 -0.192 0.000 1.930 359 A HA 0.190 4.517 4.320 0.011 0.000 0.217 359 A C 2.837 180.237 177.584 -0.306 0.000 1.175 359 A CA 3.152 54.811 52.037 -0.631 0.000 0.627 359 A CB -0.743 17.777 19.000 -0.799 0.000 0.815 359 A HN 0.961 nan 8.150 nan 0.000 0.443 360 M N -0.849 118.643 119.600 -0.180 0.000 2.229 360 M HA 0.117 4.604 4.480 0.011 0.000 0.264 360 M C 2.186 178.477 176.300 -0.015 0.000 1.063 360 M CA 2.542 57.780 55.300 -0.103 0.000 1.114 360 M CB -2.277 30.261 32.600 -0.103 0.000 1.387 360 M HN 0.807 nan 8.290 nan 0.000 0.420 361 E N 0.465 120.687 120.200 0.036 0.000 2.017 361 E HA 0.068 4.424 4.350 0.011 0.000 0.193 361 E C 2.504 179.136 176.600 0.053 0.000 0.997 361 E CA 2.622 59.061 56.400 0.065 0.000 0.804 361 E CB -1.445 28.314 29.700 0.099 0.000 0.757 361 E HN 1.215 nan 8.360 nan 0.000 0.448 362 A N 0.612 123.473 122.820 0.068 0.000 1.917 362 A HA -0.115 4.212 4.320 0.011 0.000 0.219 362 A C 2.413 180.019 177.584 0.037 0.000 1.182 362 A CA 1.836 53.928 52.037 0.091 0.000 0.633 362 A CB -0.459 18.660 19.000 0.198 0.000 0.819 362 A HN 0.506 nan 8.150 nan 0.000 0.448 363 I N -0.074 120.487 120.570 -0.016 0.000 2.151 363 I HA -0.190 3.986 4.170 0.011 0.000 0.243 363 I C 1.319 177.437 176.117 0.001 0.000 1.080 363 I CA 1.318 62.606 61.300 -0.020 0.000 1.339 363 I CB -1.172 36.796 38.000 -0.054 0.000 1.039 363 I HN 0.369 nan 8.210 nan 0.000 0.409 371 V N 3.611 123.523 119.914 -0.003 0.000 2.521 371 V HA 0.163 4.289 4.120 0.011 0.000 0.286 371 V C -1.729 174.361 176.094 -0.005 0.000 1.034 371 V CA -1.043 61.248 62.300 -0.015 0.000 1.045 371 V CB 0.526 32.329 31.823 -0.034 0.000 0.974 371 V HN 0.537 nan 8.190 nan 0.000 0.480 372 P HA 0.064 nan 4.420 nan 0.000 0.267 372 P C 0.740 178.064 177.300 0.039 0.000 1.201 372 P CA 0.005 63.138 63.100 0.055 0.000 0.775 372 P CB 0.499 32.253 31.700 0.090 0.000 0.854 373 N N 1.137 119.915 118.700 0.130 0.000 2.142 373 N HA -0.151 4.595 4.740 0.011 0.000 0.186 373 N C 1.583 177.156 175.510 0.105 0.000 1.023 373 N CA 1.219 54.326 53.050 0.096 0.000 0.852 373 N CB -0.792 37.752 38.487 0.094 0.000 0.998 373 N HN 0.642 nan 8.380 nan 0.000 0.424 374 H N 0.246 119.327 119.070 0.018 0.000 2.560 374 H HA 0.007 4.569 4.556 0.010 0.000 0.283 374 H C 1.365 176.723 175.328 0.050 0.000 1.028 374 H CA 0.631 56.714 56.048 0.058 0.000 1.221 374 H CB -0.483 29.312 29.762 0.054 0.000 1.363 374 H HN 0.233 nan 8.280 nan 0.000 0.594 375 L N -0.162 120.859 121.223 -0.337 0.000 2.693 375 L HA 0.227 4.574 4.340 0.011 0.000 0.235 375 L C 0.782 177.528 176.870 -0.207 0.000 1.127 375 L CA -0.248 54.393 54.840 -0.331 0.000 0.914 375 L CB 0.283 42.140 42.059 -0.336 0.000 1.193 375 L HN -0.071 nan 8.230 nan 0.000 0.502 376 K N 1.195 121.520 120.400 -0.124 0.000 2.276 376 K HA 0.029 4.356 4.320 0.011 0.000 0.259 376 K C 0.403 176.947 176.600 -0.094 0.000 1.001 376 K CA -0.306 55.931 56.287 -0.083 0.000 0.927 376 K CB 0.398 32.877 32.500 -0.036 0.000 0.969 376 K HN -0.107 nan 8.250 nan 0.000 0.490 377 N N 2.383 121.040 118.700 -0.072 0.000 2.458 377 N HA -0.096 4.650 4.740 0.011 0.000 0.258 377 N C -0.629 174.859 175.510 -0.037 0.000 1.219 377 N CA 0.555 53.566 53.050 -0.065 0.000 0.902 377 N CB 0.034 38.493 38.487 -0.046 0.000 1.076 377 N HN 0.509 nan 8.380 nan 0.000 0.455 378 N N -0.089 118.595 118.700 -0.027 0.000 2.716 378 N HA -0.210 4.536 4.740 0.011 0.000 0.250 378 N C -0.860 174.668 175.510 0.030 0.000 1.033 378 N CA 0.998 54.055 53.050 0.011 0.000 0.727 378 N CB -1.709 36.786 38.487 0.014 0.000 0.950 378 N HN 0.708 nan 8.380 nan 0.000 0.541 379 A N -0.274 122.562 122.820 0.027 0.000 2.511 379 A HA 0.528 4.854 4.320 0.011 0.000 0.242 379 A C 1.622 179.273 177.584 0.111 0.000 1.069 379 A CA 0.700 52.776 52.037 0.065 0.000 0.763 379 A CB 0.157 19.201 19.000 0.072 0.000 1.001 379 A HN 0.538 nan 8.150 nan 0.000 0.498 380 S N 1.576 117.330 115.700 0.090 0.000 2.436 380 S HA -0.088 4.389 4.470 0.011 0.000 0.228 380 S C 1.222 175.878 174.600 0.095 0.000 1.014 380 S CA 1.110 59.359 58.200 0.082 0.000 0.950 380 S CB -0.230 63.002 63.200 0.054 0.000 0.784 380 S HN 0.906 nan 8.310 nan 0.000 0.504 381 N N -0.201 118.568 118.700 0.116 0.000 2.273 381 N HA 0.091 4.837 4.740 0.011 0.000 0.231 381 N C -0.433 175.182 175.510 0.174 0.000 1.134 381 N CA -0.603 52.510 53.050 0.105 0.000 0.856 381 N CB -0.612 37.914 38.487 0.065 0.000 1.068 381 N HN 0.401 nan 8.380 nan 0.000 0.510 382 Y N 1.899 122.244 120.300 0.075 0.000 2.442 382 Y HA 0.292 4.848 4.550 0.010 0.000 0.330 382 Y C -0.272 175.665 175.900 0.062 0.000 1.129 382 Y CA -0.747 57.402 58.100 0.082 0.000 1.365 382 Y CB 0.556 39.052 38.460 0.060 0.000 1.233 382 Y HN 0.028 nan 8.280 nan 0.000 0.529 383 L N 7.381 128.299 121.223 -0.509 0.000 2.265 383 L HA 0.258 4.604 4.340 0.011 0.000 0.289 383 L C 0.092 176.417 176.870 -0.909 0.000 1.033 383 L CA -0.642 53.896 54.840 -0.505 0.000 0.814 383 L CB 0.735 42.642 42.059 -0.254 0.000 1.203 383 L HN 0.664 nan 8.230 nan 0.000 0.423 384 N N 5.194 123.482 118.700 -0.688 0.000 2.442 384 N HA 0.137 4.883 4.740 0.011 0.000 0.265 384 N C -1.867 173.530 175.510 -0.187 0.000 1.138 384 N CA -1.386 51.389 53.050 -0.457 0.000 0.956 384 N CB 1.880 40.303 38.487 -0.106 0.000 1.067 384 N HN 0.280 nan 8.380 nan 0.000 0.474 385 P HA -0.079 nan 4.420 nan 0.000 0.220 385 P C 0.826 178.091 177.300 -0.058 0.000 1.148 385 P CA 1.072 64.096 63.100 -0.126 0.000 0.803 385 P CB 0.139 31.745 31.700 -0.156 0.000 0.782 386 H N -0.861 118.243 119.070 0.057 0.000 2.421 386 H HA -0.005 4.557 4.556 0.010 0.000 0.298 386 H C 1.125 176.493 175.328 0.067 0.000 1.087 386 H CA 1.010 57.095 56.048 0.062 0.000 1.330 386 H CB -0.797 28.995 29.762 0.051 0.000 1.388 386 H HN 0.182 nan 8.280 nan 0.000 0.526 387 N N -0.172 118.629 118.700 0.169 0.000 2.515 387 N HA -0.036 4.711 4.740 0.011 0.000 0.191 387 N C 0.109 175.713 175.510 0.157 0.000 1.182 387 N CA 0.238 53.363 53.050 0.125 0.000 0.879 387 N CB 0.131 38.665 38.487 0.078 0.000 0.984 387 N HN 0.484 nan 8.380 nan 0.000 0.453 394 Q N 4.043 123.726 119.800 -0.195 0.000 2.296 394 Q HA 0.572 4.919 4.340 0.011 0.000 0.257 394 Q C -1.237 174.673 176.000 -0.150 0.000 0.942 394 Q CA -0.091 55.638 55.803 -0.123 0.000 0.939 394 Q CB 1.278 29.968 28.738 -0.081 0.000 1.198 394 Q HN 0.768 nan 8.270 nan 0.000 0.429 395 Q N 2.827 122.529 119.800 -0.164 0.000 2.503 395 Q HA 0.199 4.545 4.340 0.011 0.000 0.268 395 Q C -1.795 173.997 176.000 -0.346 0.000 0.982 395 Q CA -0.488 55.170 55.803 -0.241 0.000 0.907 395 Q CB 1.562 30.151 28.738 -0.249 0.000 1.467 395 Q HN 0.584 nan 8.270 nan 0.000 0.394 396 E N 2.488 122.553 120.200 -0.224 0.000 2.156 396 E HA 0.239 4.596 4.350 0.011 0.000 0.279 396 E C -0.762 175.695 176.600 -0.237 0.000 0.965 396 E CA -0.248 56.070 56.400 -0.138 0.000 0.789 396 E CB 0.906 30.607 29.700 0.001 0.000 1.098 396 E HN 0.520 nan 8.360 nan 0.000 0.397 397 Y N 1.155 121.518 120.300 0.106 0.000 2.507 397 Y HA 0.199 4.755 4.550 0.011 0.000 0.263 397 Y C 0.519 176.444 175.900 0.042 0.000 1.093 397 Y CA -0.113 58.016 58.100 0.048 0.000 1.285 397 Y CB 0.509 38.990 38.460 0.035 0.000 1.115 397 Y HN 0.344 nan 8.280 nan 0.000 0.533 398 L N 0.961 122.291 121.223 0.179 0.000 2.399 398 L HA 0.354 4.701 4.340 0.011 0.000 0.265 398 L C -2.003 174.928 176.870 0.102 0.000 1.089 398 L CA -2.131 52.794 54.840 0.142 0.000 0.802 398 L CB 0.528 42.682 42.059 0.158 0.000 1.180 398 L HN -0.144 nan 8.230 nan 0.000 0.454 399 P HA 0.073 nan 4.420 nan 0.000 0.270 399 P C 0.518 177.858 177.300 0.067 0.000 1.227 399 P CA 0.168 63.310 63.100 0.071 0.000 0.788 399 P CB 0.412 32.149 31.700 0.061 0.000 0.926 400 T N 0.524 115.111 114.554 0.054 0.000 2.652 400 T HA -0.204 4.152 4.350 0.011 0.000 0.267 400 T C 1.176 175.897 174.700 0.036 0.000 1.039 400 T CA 2.026 64.150 62.100 0.040 0.000 1.153 400 T CB -1.133 67.752 68.868 0.029 0.000 0.863 400 T HN 0.553 nan 8.240 nan 0.000 0.428 401 D N 0.518 120.940 120.400 0.038 0.000 2.351 401 D HA 0.042 4.688 4.640 0.011 0.000 0.216 401 D C 0.818 177.143 176.300 0.043 0.000 0.968 401 D CA 0.476 54.497 54.000 0.035 0.000 0.899 401 D CB -0.241 40.580 40.800 0.035 0.000 0.907 401 D HN 0.568 nan 8.370 nan 0.000 0.514 406 K N 3.733 123.904 120.400 -0.381 0.000 2.339 406 K HA 0.849 5.176 4.320 0.011 0.000 0.264 406 K C -0.342 176.085 176.600 -0.288 0.000 0.986 406 K CA -0.443 55.700 56.287 -0.240 0.000 0.866 406 K CB 0.781 33.243 32.500 -0.063 0.000 1.103 406 K HN 1.212 nan 8.250 nan 0.000 0.441 407 F N -0.542 119.487 119.950 0.132 0.000 2.505 407 F HA 0.246 4.779 4.527 0.010 0.000 0.289 407 F C 0.789 176.709 175.800 0.200 0.000 1.101 407 F CA -0.346 57.736 58.000 0.136 0.000 1.446 407 F CB 0.271 39.345 39.000 0.123 0.000 1.123 407 F HN 0.726 nan 8.300 nan 0.000 0.564 408 W N 2.432 123.837 121.300 0.176 0.000 2.335 408 W HA 0.528 5.193 4.660 0.008 0.000 0.307 408 W C -0.280 176.257 176.519 0.030 0.000 1.117 408 W CA -1.463 55.946 57.345 0.106 0.000 1.228 408 W CB 0.454 29.974 29.460 0.100 0.000 1.240 408 W HN -0.230 nan 8.180 nan 0.000 0.468 409 K N 8.217 128.377 120.400 -0.399 0.000 2.419 409 K HA 0.439 4.766 4.320 0.011 0.000 0.244 409 K C -2.877 173.226 176.600 -0.830 0.000 1.045 409 K CA -1.592 54.370 56.287 -0.542 0.000 1.004 409 K CB 0.059 32.422 32.500 -0.227 0.000 1.376 409 K HN 0.458 nan 8.250 nan 0.000 0.460 410 P HA 0.322 nan 4.420 nan 0.000 0.275 410 P C -0.767 176.232 177.300 -0.502 0.000 1.228 410 P CA -0.295 62.214 63.100 -0.985 0.000 0.786 410 P CB 1.106 32.001 31.700 -1.342 0.000 0.927 415 W N 1.940 123.281 121.300 0.067 0.000 2.355 415 W HA -0.035 4.630 4.660 0.009 0.000 0.309 415 W C 2.773 179.363 176.519 0.118 0.000 1.206 415 W CA 2.924 60.319 57.345 0.084 0.000 1.284 415 W CB 0.147 29.655 29.460 0.081 0.000 1.145 415 W HN 0.682 nan 8.180 nan 0.000 0.502 416 E N 0.421 120.813 120.200 0.319 0.000 2.204 416 E HA -0.292 4.064 4.350 0.011 0.000 0.195 416 E C 2.064 178.723 176.600 0.099 0.000 0.990 416 E CA 1.601 58.127 56.400 0.211 0.000 0.821 416 E CB -0.718 29.241 29.700 0.431 0.000 0.750 416 E HN 0.393 nan 8.360 nan 0.000 0.477 417 K N 1.091 121.527 120.400 0.060 0.000 2.002 417 K HA -0.184 4.142 4.320 0.011 0.000 0.209 417 K C 1.885 178.505 176.600 0.034 0.000 1.048 417 K CA 1.670 57.983 56.287 0.043 0.000 0.930 417 K CB -0.091 32.425 32.500 0.026 0.000 0.714 417 K HN 0.055 nan 8.250 nan 0.000 0.438 418 N N 1.153 119.821 118.700 -0.053 0.000 2.069 418 N HA -0.157 4.589 4.740 0.011 0.000 0.191 418 N C 1.637 177.049 175.510 -0.164 0.000 1.031 418 N CA 1.326 54.312 53.050 -0.107 0.000 0.852 418 N CB -0.261 38.139 38.487 -0.145 0.000 1.018 418 N HN 0.130 nan 8.380 nan 0.000 0.423 419 K N 0.207 120.415 120.400 -0.320 0.000 2.147 419 K HA -0.051 4.276 4.320 0.011 0.000 0.205 419 K C 0.825 177.405 176.600 -0.034 0.000 1.049 419 K CA 0.312 56.411 56.287 -0.314 0.000 0.936 419 K CB -0.643 31.501 32.500 -0.594 0.000 0.722 419 K HN 0.233 nan 8.250 nan 0.000 0.446 420 Y N 0.000 120.281 120.300 -0.032 0.000 2.660 420 Y HA 0.000 4.556 4.550 0.009 0.000 0.201 420 Y CA 0.000 58.149 58.100 0.082 0.000 1.940 420 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 420 Y HN 0.000 nan 8.280 nan 0.000 0.758