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 2ql1_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPDVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPLPEEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR EEMTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLS 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.978 3.960 0.029 0.000 0.244 236 G C 0.000 174.915 174.900 0.024 0.000 0.946 236 G CA 0.000 45.121 45.100 0.036 0.000 0.502 237 G N -0.524 108.286 108.800 0.016 0.000 3.175 237 G HA2 0.852 4.829 3.960 0.029 0.000 0.255 237 G HA3 0.852 4.829 3.960 0.029 0.000 0.255 237 G C -2.960 171.944 174.900 0.007 0.000 1.352 237 G CA -1.524 43.584 45.100 0.014 0.000 1.037 237 G HN 0.569 nan 8.290 nan 0.000 0.556 238 P HA 0.167 nan 4.420 nan 0.000 0.264 238 P C -1.088 176.179 177.300 -0.055 0.000 1.183 238 P CA 0.390 63.480 63.100 -0.016 0.000 0.763 238 P CB 0.554 32.229 31.700 -0.041 0.000 0.807 239 D N 1.606 121.971 120.400 -0.058 0.000 2.646 239 D HA 0.339 4.997 4.640 0.029 0.000 0.245 239 D C -0.711 175.435 176.300 -0.257 0.000 1.099 239 D CA -0.343 53.549 54.000 -0.180 0.000 0.849 239 D CB 2.169 42.900 40.800 -0.115 0.000 1.448 239 D HN -0.011 nan 8.370 nan 0.000 0.489 240 V N 1.909 121.554 119.914 -0.450 0.000 2.459 240 V HA 0.498 4.636 4.120 0.029 0.000 0.295 240 V C -0.699 174.965 176.094 -0.717 0.000 1.029 240 V CA -0.684 61.393 62.300 -0.372 0.000 0.874 240 V CB 0.991 32.664 31.823 -0.250 0.000 0.985 240 V HN 0.384 nan 8.190 nan 0.000 0.438 241 F N 4.623 124.511 119.950 -0.103 0.000 2.529 241 F HA 0.677 5.223 4.527 0.031 0.000 0.320 241 F C -0.445 175.099 175.800 -0.426 0.000 1.118 241 F CA -0.689 57.114 58.000 -0.329 0.000 0.915 241 F CB 1.979 40.725 39.000 -0.423 0.000 1.161 241 F HN 0.312 nan 8.300 nan 0.000 0.445 242 L N 4.535 125.575 121.223 -0.307 0.000 2.325 242 L HA 0.658 5.016 4.340 0.029 0.000 0.281 242 L C -1.602 175.109 176.870 -0.264 0.000 1.004 242 L CA -0.384 54.361 54.840 -0.159 0.000 0.823 242 L CB 0.511 42.561 42.059 -0.015 0.000 1.236 242 L HN 0.377 nan 8.230 nan 0.000 0.415 243 F N 5.985 126.030 119.950 0.159 0.000 2.480 243 F HA 0.704 5.250 4.527 0.032 0.000 0.329 243 F C -1.903 173.929 175.800 0.053 0.000 1.091 243 F CA -1.989 56.072 58.000 0.102 0.000 0.972 243 F CB 1.071 40.108 39.000 0.061 0.000 1.150 243 F HN 0.398 nan 8.300 nan 0.000 0.467 244 P HA 0.245 nan 4.420 nan 0.000 0.276 244 P C -2.622 174.588 177.300 -0.149 0.000 1.261 244 P CA -1.428 61.687 63.100 0.025 0.000 0.800 244 P CB 0.049 31.837 31.700 0.147 0.000 1.066 245 P HA 0.108 nan 4.420 nan 0.000 0.272 245 P C -0.208 176.950 177.300 -0.235 0.000 1.254 245 P CA 0.009 62.870 63.100 -0.398 0.000 0.795 245 P CB 0.164 31.468 31.700 -0.660 0.000 1.022 246 K N 1.217 121.506 120.400 -0.185 0.000 2.298 246 K HA 0.146 4.484 4.320 0.029 0.000 0.280 246 K C -1.628 174.904 176.600 -0.113 0.000 1.032 246 K CA -1.882 54.335 56.287 -0.116 0.000 0.958 246 K CB -0.528 31.916 32.500 -0.094 0.000 0.978 246 K HN 0.208 nan 8.250 nan 0.000 0.472 247 P HA -0.259 nan 4.420 nan 0.000 0.218 247 P C 0.870 178.138 177.300 -0.053 0.000 1.154 247 P CA 1.952 65.026 63.100 -0.043 0.000 0.872 247 P CB 0.247 31.929 31.700 -0.031 0.000 0.790 248 K N -1.660 118.711 120.400 -0.048 0.000 2.314 248 K HA 0.004 4.342 4.320 0.029 0.000 0.198 248 K C 1.217 177.796 176.600 -0.035 0.000 1.045 248 K CA 0.858 57.129 56.287 -0.028 0.000 0.988 248 K CB -0.524 31.971 32.500 -0.009 0.000 0.783 248 K HN -0.069 nan 8.250 nan 0.000 0.484 249 D N 1.944 122.303 120.400 -0.069 0.000 2.309 249 D HA -0.123 4.535 4.640 0.029 0.000 0.212 249 D C 1.757 178.010 176.300 -0.078 0.000 0.968 249 D CA 1.763 55.714 54.000 -0.083 0.000 0.882 249 D CB 0.052 40.776 40.800 -0.127 0.000 0.918 249 D HN 0.578 nan 8.370 nan 0.000 0.503 250 T N -2.604 111.895 114.554 -0.092 0.000 3.057 250 T HA 0.100 4.468 4.350 0.029 0.000 0.254 250 T C 1.808 176.508 174.700 0.000 0.000 1.094 250 T CA 0.061 62.116 62.100 -0.074 0.000 1.088 250 T CB -0.065 68.755 68.868 -0.082 0.000 0.934 250 T HN 0.101 nan 8.240 nan 0.000 0.497 251 L N -0.161 121.066 121.223 0.005 0.000 2.640 251 L HA 0.506 4.863 4.340 0.029 0.000 0.230 251 L C 0.377 177.320 176.870 0.121 0.000 1.123 251 L CA 0.085 54.931 54.840 0.009 0.000 0.900 251 L CB 0.044 42.108 42.059 0.008 0.000 1.146 251 L HN 0.263 nan 8.230 nan 0.000 0.484 252 M N -0.414 119.238 119.600 0.086 0.000 2.151 252 M HA 0.213 4.710 4.480 0.029 0.000 0.290 252 M C 0.678 176.936 176.300 -0.070 0.000 0.965 252 M CA -0.170 55.140 55.300 0.017 0.000 0.930 252 M CB 3.051 35.648 32.600 -0.004 0.000 1.560 252 M HN -0.070 nan 8.290 nan 0.000 0.438 253 I N 1.762 122.188 120.570 -0.239 0.000 2.423 253 I HA -0.253 3.935 4.170 0.029 0.000 0.254 253 I C 2.155 178.182 176.117 -0.151 0.000 1.151 253 I CA 1.776 62.862 61.300 -0.357 0.000 1.421 253 I CB 0.380 38.130 38.000 -0.415 0.000 1.079 253 I HN 0.871 nan 8.210 nan 0.000 0.431 254 S N 0.211 115.846 115.700 -0.107 0.000 2.603 254 S HA 0.033 4.521 4.470 0.029 0.000 0.229 254 S C 0.813 175.378 174.600 -0.057 0.000 0.972 254 S CA -0.092 58.063 58.200 -0.074 0.000 0.935 254 S CB -0.315 62.843 63.200 -0.068 0.000 0.769 254 S HN 0.359 nan 8.310 nan 0.000 0.536 255 R N 1.062 121.531 120.500 -0.052 0.000 2.778 255 R HA 0.472 4.830 4.340 0.029 0.000 0.277 255 R C -0.763 175.508 176.300 -0.048 0.000 0.977 255 R CA -0.381 55.691 56.100 -0.048 0.000 0.950 255 R CB 1.449 31.721 30.300 -0.046 0.000 1.165 255 R HN 0.277 nan 8.270 nan 0.000 0.474 256 T N 0.210 114.726 114.554 -0.064 0.000 3.145 256 T HA 0.272 4.640 4.350 0.029 0.000 0.362 256 T C -2.138 172.489 174.700 -0.121 0.000 1.340 256 T CA -1.886 60.167 62.100 -0.079 0.000 1.069 256 T CB 0.415 69.238 68.868 -0.075 0.000 1.129 256 T HN 0.306 nan 8.240 nan 0.000 0.585 257 P HA 0.289 nan 4.420 nan 0.000 0.268 257 P C -0.544 176.580 177.300 -0.294 0.000 1.204 257 P CA -0.122 62.822 63.100 -0.261 0.000 0.768 257 P CB 0.855 32.342 31.700 -0.355 0.000 0.842 258 E N 0.875 120.888 120.200 -0.311 0.000 2.272 258 E HA 0.427 4.795 4.350 0.029 0.000 0.269 258 E C -0.866 175.547 176.600 -0.312 0.000 0.877 258 E CA -1.179 55.051 56.400 -0.284 0.000 0.755 258 E CB 2.072 31.658 29.700 -0.190 0.000 1.192 258 E HN 0.073 nan 8.360 nan 0.000 0.422 259 V N 2.346 122.079 119.914 -0.300 0.000 2.509 259 V HA 0.296 4.434 4.120 0.029 0.000 0.284 259 V C -0.215 175.927 176.094 0.079 0.000 1.047 259 V CA -0.179 62.049 62.300 -0.119 0.000 0.952 259 V CB 1.526 33.308 31.823 -0.068 0.000 0.988 259 V HN 0.730 nan 8.190 nan 0.000 0.469 260 T N 3.642 118.325 114.554 0.214 0.000 2.792 260 T HA 0.273 4.641 4.350 0.029 0.000 0.280 260 T C -0.553 174.392 174.700 0.409 0.000 0.990 260 T CA -0.298 61.976 62.100 0.289 0.000 0.960 260 T CB 1.128 70.135 68.868 0.230 0.000 0.939 260 T HN 0.728 nan 8.240 nan 0.000 0.439 261 c N 5.005 123.846 118.600 0.401 0.000 2.251 261 c HA 0.710 5.298 4.570 0.029 0.000 0.323 261 c C -0.175 174.107 174.090 0.320 0.000 1.241 261 c CA -0.261 56.249 56.329 0.303 0.000 1.601 261 c CB -1.442 41.159 42.510 0.153 0.000 2.251 261 c HN 0.747 nan 8.230 nan 0.000 0.488 262 V N 7.198 127.318 119.914 0.342 0.000 2.495 262 V HA 0.547 4.685 4.120 0.029 0.000 0.298 262 V C -0.242 176.042 176.094 0.317 0.000 1.031 262 V CA -0.435 62.088 62.300 0.370 0.000 0.871 262 V CB 1.699 33.813 31.823 0.484 0.000 0.988 262 V HN 0.660 nan 8.190 nan 0.000 0.432 263 V N 5.476 125.567 119.914 0.295 0.000 2.448 263 V HA 0.735 4.873 4.120 0.029 0.000 0.295 263 V C -0.067 176.146 176.094 0.199 0.000 1.025 263 V CA -0.561 61.850 62.300 0.185 0.000 0.859 263 V CB 1.625 33.514 31.823 0.109 0.000 0.988 263 V HN 0.774 nan 8.190 nan 0.000 0.431 264 V N 0.084 120.103 119.914 0.174 0.000 3.126 264 V HA 0.777 4.915 4.120 0.029 0.000 0.314 264 V C 0.115 176.286 176.094 0.127 0.000 1.138 264 V CA -0.763 61.644 62.300 0.179 0.000 1.034 264 V CB 1.817 33.776 31.823 0.227 0.000 1.075 264 V HN 0.722 nan 8.190 nan 0.000 0.442 265 D N -0.975 119.499 120.400 0.123 0.000 3.079 265 D HA -0.144 4.514 4.640 0.029 0.000 0.214 265 D C 0.196 176.555 176.300 0.098 0.000 1.145 265 D CA 1.124 55.181 54.000 0.096 0.000 0.958 265 D CB -1.391 39.454 40.800 0.075 0.000 1.117 265 D HN 0.672 nan 8.370 nan 0.000 0.416 266 V N 1.492 121.483 119.914 0.128 0.000 2.557 266 V HA 0.038 4.176 4.120 0.029 0.000 0.301 266 V C 1.277 177.497 176.094 0.211 0.000 1.026 266 V CA 0.558 62.945 62.300 0.145 0.000 1.137 266 V CB 1.044 32.965 31.823 0.163 0.000 0.917 266 V HN 0.409 nan 8.190 nan 0.000 0.484 267 S N 4.139 119.939 115.700 0.168 0.000 2.533 267 S HA 0.032 4.519 4.470 0.029 0.000 0.282 267 S C 1.209 175.993 174.600 0.307 0.000 1.304 267 S CA -0.120 58.191 58.200 0.186 0.000 1.063 267 S CB 0.450 63.718 63.200 0.114 0.000 0.881 267 S HN 0.854 nan 8.310 nan 0.000 0.493 268 H N 2.641 121.794 119.070 0.138 0.000 2.456 268 H HA -0.223 4.351 4.556 0.030 0.000 0.288 268 H C 1.317 176.744 175.328 0.165 0.000 1.130 268 H CA 2.771 58.879 56.048 0.100 0.000 1.173 268 H CB -0.030 29.743 29.762 0.019 0.000 1.350 268 H HN 0.881 nan 8.280 nan 0.000 0.498 269 E N -0.772 119.505 120.200 0.128 0.000 2.094 269 E HA 0.058 4.426 4.350 0.029 0.000 0.193 269 E C 0.138 176.762 176.600 0.041 0.000 0.950 269 E CA 0.847 57.258 56.400 0.017 0.000 0.842 269 E CB 0.443 30.138 29.700 -0.009 0.000 0.816 269 E HN 0.373 nan 8.360 nan 0.000 0.465 270 D N 1.351 121.781 120.400 0.050 0.000 2.639 270 D HA 0.093 4.750 4.640 0.029 0.000 0.233 270 D C -1.928 174.363 176.300 -0.015 0.000 1.161 270 D CA -1.293 52.714 54.000 0.011 0.000 1.003 270 D CB 0.879 41.684 40.800 0.007 0.000 1.034 270 D HN 0.111 nan 8.370 nan 0.000 0.514 271 P HA 0.003 nan 4.420 nan 0.000 0.255 271 P C -0.025 177.166 177.300 -0.181 0.000 1.248 271 P CA 0.111 63.090 63.100 -0.203 0.000 0.807 271 P CB 0.629 32.093 31.700 -0.394 0.000 1.150 272 E N 0.313 120.451 120.200 -0.103 0.000 2.384 272 E HA 0.297 4.664 4.350 0.029 0.000 0.266 272 E C -0.427 176.129 176.600 -0.073 0.000 1.012 272 E CA -0.149 56.206 56.400 -0.075 0.000 0.901 272 E CB 1.014 30.684 29.700 -0.049 0.000 0.967 272 E HN -0.086 nan 8.360 nan 0.000 0.435 273 V N 2.947 122.827 119.914 -0.057 0.000 2.760 273 V HA 0.332 4.470 4.120 0.029 0.000 0.309 273 V C -0.325 175.723 176.094 -0.078 0.000 1.077 273 V CA -0.992 61.243 62.300 -0.109 0.000 0.910 273 V CB 1.954 33.710 31.823 -0.112 0.000 1.008 273 V HN 0.545 nan 8.190 nan 0.000 0.424 274 K N 2.655 122.952 120.400 -0.172 0.000 2.207 274 K HA 0.750 5.087 4.320 0.029 0.000 0.255 274 K C -1.875 174.578 176.600 -0.246 0.000 0.941 274 K CA -0.534 55.709 56.287 -0.073 0.000 0.825 274 K CB 1.463 33.938 32.500 -0.041 0.000 1.119 274 K HN 0.499 nan 8.250 nan 0.000 0.430 275 F N 2.000 121.941 119.950 -0.015 0.000 2.495 275 F HA 0.401 4.946 4.527 0.030 0.000 0.327 275 F C -0.308 175.459 175.800 -0.054 0.000 1.103 275 F CA -0.791 57.161 58.000 -0.080 0.000 0.949 275 F CB 1.769 40.731 39.000 -0.063 0.000 1.142 275 F HN 0.487 nan 8.300 nan 0.000 0.457 276 N N 1.717 120.425 118.700 0.014 0.000 2.269 276 N HA 0.586 5.344 4.740 0.029 0.000 0.304 276 N C -1.926 173.450 175.510 -0.225 0.000 1.072 276 N CA -0.696 52.316 53.050 -0.062 0.000 0.802 276 N CB 1.624 40.097 38.487 -0.023 0.000 1.348 276 N HN 0.523 nan 8.380 nan 0.000 0.484 277 W N 1.191 122.222 121.300 -0.448 0.000 2.883 277 W HA 0.504 5.181 4.660 0.029 0.000 0.335 277 W C -1.252 174.879 176.519 -0.647 0.000 1.083 277 W CA -0.453 56.709 57.345 -0.305 0.000 1.233 277 W CB 1.188 30.576 29.460 -0.120 0.000 1.412 277 W HN 0.387 nan 8.180 nan 0.000 0.490 278 Y N 1.267 121.747 120.300 0.301 0.000 2.492 278 Y HA 0.630 5.197 4.550 0.029 0.000 0.346 278 Y C -0.411 175.542 175.900 0.088 0.000 0.997 278 Y CA -1.579 56.599 58.100 0.131 0.000 1.025 278 Y CB 1.500 39.993 38.460 0.056 0.000 1.263 278 Y HN -0.036 nan 8.280 nan 0.000 0.454 279 V N 2.880 122.867 119.914 0.121 0.000 2.313 279 V HA 0.257 4.394 4.120 0.029 0.000 0.278 279 V C -0.521 175.533 176.094 -0.065 0.000 1.017 279 V CA -0.807 61.431 62.300 -0.102 0.000 0.823 279 V CB 0.848 32.586 31.823 -0.143 0.000 1.010 279 V HN 0.952 nan 8.190 nan 0.000 0.443 280 D N 4.278 124.619 120.400 -0.098 0.000 3.077 280 D HA -0.212 4.445 4.640 0.029 0.000 0.217 280 D C 1.278 177.565 176.300 -0.023 0.000 1.162 280 D CA 2.170 56.131 54.000 -0.066 0.000 0.943 280 D CB -1.173 39.580 40.800 -0.078 0.000 1.122 280 D HN 1.210 nan 8.370 nan 0.000 0.413 281 G N -2.179 106.635 108.800 0.024 0.000 2.796 281 G HA2 -0.213 3.765 3.960 0.029 0.000 0.198 281 G HA3 -0.213 3.765 3.960 0.029 0.000 0.198 281 G C 0.182 175.166 174.900 0.139 0.000 1.062 281 G CA -0.053 45.052 45.100 0.009 0.000 0.752 281 G HN 0.728 nan 8.290 nan 0.000 0.487 282 V N 2.238 122.227 119.914 0.125 0.000 2.529 282 V HA 0.417 4.555 4.120 0.029 0.000 0.292 282 V C 0.800 176.996 176.094 0.170 0.000 1.028 282 V CA -0.055 62.323 62.300 0.130 0.000 1.074 282 V CB 1.348 33.207 31.823 0.061 0.000 0.958 282 V HN 0.476 nan 8.190 nan 0.000 0.481 283 E N 2.961 123.237 120.200 0.127 0.000 2.354 283 E HA 0.433 4.801 4.350 0.029 0.000 0.269 283 E C -0.551 175.805 176.600 -0.407 0.000 1.036 283 E CA -0.439 55.847 56.400 -0.190 0.000 0.876 283 E CB 1.634 31.185 29.700 -0.248 0.000 1.009 283 E HN 0.758 nan 8.360 nan 0.000 0.416 284 V N 1.955 121.587 119.914 -0.469 0.000 2.680 284 V HA 0.404 4.541 4.120 0.029 0.000 0.309 284 V C -0.611 175.233 176.094 -0.417 0.000 1.052 284 V CA -0.476 61.581 62.300 -0.406 0.000 0.908 284 V CB 1.613 33.355 31.823 -0.136 0.000 1.001 284 V HN 0.827 nan 8.190 nan 0.000 0.431 285 H N 2.918 121.974 119.070 -0.023 0.000 2.674 285 H HA 0.303 4.877 4.556 0.029 0.000 0.274 285 H C 0.985 176.288 175.328 -0.041 0.000 1.121 285 H CA 0.346 56.384 56.048 -0.016 0.000 1.132 285 H CB 0.298 30.057 29.762 -0.005 0.000 1.606 285 H HN 0.828 nan 8.280 nan 0.000 0.558 286 N N 0.690 119.380 118.700 -0.017 0.000 2.236 286 N HA 0.104 4.862 4.740 0.029 0.000 0.196 286 N C 0.611 176.032 175.510 -0.148 0.000 1.114 286 N CA 0.084 53.094 53.050 -0.066 0.000 0.859 286 N CB 0.405 38.847 38.487 -0.074 0.000 0.982 286 N HN 0.135 nan 8.380 nan 0.000 0.493 287 A N 1.013 123.694 122.820 -0.232 0.000 2.445 287 A HA 0.354 4.691 4.320 0.029 0.000 0.242 287 A C -0.050 177.446 177.584 -0.145 0.000 1.075 287 A CA -0.095 51.746 52.037 -0.328 0.000 0.777 287 A CB 0.320 18.963 19.000 -0.595 0.000 1.013 287 A HN 0.072 nan 8.150 nan 0.000 0.493 288 K N 1.622 121.935 120.400 -0.144 0.000 2.263 288 K HA 0.485 4.822 4.320 0.029 0.000 0.272 288 K C -0.531 176.020 176.600 -0.082 0.000 1.033 288 K CA 0.204 56.439 56.287 -0.087 0.000 0.884 288 K CB 1.315 33.765 32.500 -0.083 0.000 1.107 288 K HN 0.623 nan 8.250 nan 0.000 0.460 289 T N 3.645 118.161 114.554 -0.063 0.000 2.794 289 T HA 0.376 4.743 4.350 0.029 0.000 0.280 289 T C -0.414 174.259 174.700 -0.045 0.000 0.987 289 T CA -0.860 61.183 62.100 -0.095 0.000 0.993 289 T CB 0.760 69.577 68.868 -0.084 0.000 0.939 289 T HN 0.277 nan 8.240 nan 0.000 0.449 290 K N 3.196 123.572 120.400 -0.041 0.000 2.143 290 K HA 0.435 4.772 4.320 0.029 0.000 0.272 290 K C -2.561 174.056 176.600 0.029 0.000 1.001 290 K CA -1.964 54.323 56.287 -0.000 0.000 0.915 290 K CB 0.442 32.947 32.500 0.009 0.000 1.047 290 K HN 0.276 nan 8.250 nan 0.000 0.458 291 P HA -0.103 nan 4.420 nan 0.000 0.261 291 P C -0.558 176.788 177.300 0.077 0.000 1.173 291 P CA 0.122 63.252 63.100 0.050 0.000 0.760 291 P CB 0.341 32.067 31.700 0.044 0.000 0.783 292 R N 2.714 123.266 120.500 0.087 0.000 2.585 292 R HA 0.100 4.457 4.340 0.029 0.000 0.275 292 R C -0.445 175.985 176.300 0.217 0.000 1.018 292 R CA 0.415 56.602 56.100 0.144 0.000 1.072 292 R CB 0.315 30.652 30.300 0.062 0.000 0.953 292 R HN 0.471 nan 8.270 nan 0.000 0.419 293 E N 2.078 122.423 120.200 0.241 0.000 2.145 293 E HA 0.060 4.428 4.350 0.029 0.000 0.270 293 E C -0.948 175.768 176.600 0.193 0.000 0.906 293 E CA -0.593 55.926 56.400 0.199 0.000 0.761 293 E CB 1.867 31.645 29.700 0.131 0.000 1.116 293 E HN 0.569 nan 8.360 nan 0.000 0.408 294 E N 3.758 124.015 120.200 0.095 0.000 2.299 294 E HA -0.018 4.349 4.350 0.029 0.000 0.272 294 E C -0.436 176.129 176.600 -0.058 0.000 1.043 294 E CA -0.426 55.880 56.400 -0.156 0.000 0.895 294 E CB 0.547 30.082 29.700 -0.275 0.000 1.011 294 E HN 0.278 nan 8.360 nan 0.000 0.432 295 Q N 2.948 122.712 119.800 -0.060 0.000 2.312 295 Q HA 0.025 4.383 4.340 0.029 0.000 0.236 295 Q C 0.125 176.153 176.000 0.048 0.000 0.965 295 Q CA -0.082 55.750 55.803 0.047 0.000 0.894 295 Q CB 0.327 29.091 28.738 0.044 0.000 1.225 295 Q HN 0.688 nan 8.270 nan 0.000 0.478 296 Y N 1.286 121.546 120.300 -0.066 0.000 2.688 296 Y HA -0.122 4.447 4.550 0.031 0.000 0.311 296 Y C 1.126 176.979 175.900 -0.079 0.000 1.185 296 Y CA 0.624 58.683 58.100 -0.068 0.000 1.336 296 Y CB -0.217 38.216 38.460 -0.045 0.000 1.015 296 Y HN 0.561 nan 8.280 nan 0.000 0.522 297 N N -2.159 116.555 118.700 0.024 0.000 2.328 297 N HA 0.027 4.784 4.740 0.029 0.000 0.247 297 N C -0.192 175.248 175.510 -0.116 0.000 1.165 297 N CA 0.277 53.309 53.050 -0.031 0.000 0.873 297 N CB -0.208 38.280 38.487 0.001 0.000 1.125 297 N HN -0.100 nan 8.380 nan 0.000 0.513 298 S N -1.032 114.542 115.700 -0.209 0.000 3.706 298 S HA -0.136 4.352 4.470 0.029 0.000 0.363 298 S C -0.588 173.829 174.600 -0.305 0.000 0.999 298 S CA 1.020 58.988 58.200 -0.387 0.000 1.143 298 S CB -2.004 60.892 63.200 -0.507 0.000 0.902 298 S HN 0.697 nan 8.310 nan 0.000 0.476 299 T N 0.114 114.533 114.554 -0.225 0.000 2.942 299 T HA 0.523 4.891 4.350 0.029 0.000 0.327 299 T C -0.740 173.879 174.700 -0.135 0.000 1.360 299 T CA -0.686 61.350 62.100 -0.108 0.000 1.055 299 T CB 0.954 69.819 68.868 -0.005 0.000 1.261 299 T HN 0.149 nan 8.240 nan 0.000 0.485 300 Y N 1.258 121.602 120.300 0.073 0.000 2.334 300 Y HA 0.727 5.294 4.550 0.029 0.000 0.325 300 Y C 0.955 176.910 175.900 0.092 0.000 1.308 300 Y CA -0.734 57.415 58.100 0.081 0.000 1.389 300 Y CB 0.892 39.401 38.460 0.082 0.000 1.328 300 Y HN 0.387 nan 8.280 nan 0.000 0.532 301 R N 0.923 121.609 120.500 0.311 0.000 2.518 301 R HA 0.623 4.981 4.340 0.029 0.000 0.287 301 R C -2.651 173.789 176.300 0.235 0.000 1.135 301 R CA -0.383 55.856 56.100 0.232 0.000 0.967 301 R CB 1.073 31.481 30.300 0.180 0.000 1.212 301 R HN 0.539 nan 8.270 nan 0.000 0.422 302 V N 3.327 123.391 119.914 0.250 0.000 2.735 302 V HA 0.635 4.772 4.120 0.029 0.000 0.310 302 V C -0.495 175.774 176.094 0.292 0.000 1.061 302 V CA -0.913 61.544 62.300 0.262 0.000 0.913 302 V CB 2.067 34.088 31.823 0.329 0.000 1.005 302 V HN 0.437 nan 8.190 nan 0.000 0.428 303 V N 1.831 121.826 119.914 0.135 0.000 2.604 303 V HA 0.693 4.831 4.120 0.029 0.000 0.305 303 V C -0.209 175.770 176.094 -0.190 0.000 1.043 303 V CA -0.288 62.045 62.300 0.055 0.000 0.888 303 V CB 2.085 33.953 31.823 0.075 0.000 0.995 303 V HN 0.917 nan 8.190 nan 0.000 0.429 304 S N 2.897 118.472 115.700 -0.209 0.000 2.707 304 S HA 0.614 5.102 4.470 0.029 0.000 0.303 304 S C -0.906 173.792 174.600 0.163 0.000 1.132 304 S CA -0.377 57.708 58.200 -0.193 0.000 1.046 304 S CB 1.374 64.283 63.200 -0.485 0.000 1.004 304 S HN 0.471 nan 8.310 nan 0.000 0.483 305 V N 5.984 125.904 119.914 0.009 0.000 2.383 305 V HA 0.480 4.617 4.120 0.029 0.000 0.275 305 V C -0.129 175.787 176.094 -0.296 0.000 1.036 305 V CA -0.614 61.645 62.300 -0.067 0.000 0.889 305 V CB 1.081 32.853 31.823 -0.085 0.000 0.985 305 V HN 0.752 nan 8.190 nan 0.000 0.459 306 L N 5.191 126.090 121.223 -0.540 0.000 2.307 306 L HA 0.587 4.945 4.340 0.029 0.000 0.284 306 L C 0.385 177.000 176.870 -0.424 0.000 1.023 306 L CA 0.497 54.899 54.840 -0.730 0.000 0.810 306 L CB 1.984 43.222 42.059 -1.369 0.000 1.231 306 L HN 0.633 nan 8.230 nan 0.000 0.423 307 T N 4.978 119.344 114.554 -0.312 0.000 2.749 307 T HA 0.466 4.834 4.350 0.029 0.000 0.295 307 T C -0.147 174.445 174.700 -0.180 0.000 0.936 307 T CA -0.278 61.689 62.100 -0.222 0.000 1.060 307 T CB 0.568 69.343 68.868 -0.155 0.000 0.904 307 T HN 0.544 nan 8.240 nan 0.000 0.500 308 V N 2.992 122.789 119.914 -0.194 0.000 2.837 308 V HA 0.654 4.792 4.120 0.029 0.000 0.310 308 V C -0.112 175.983 176.094 0.001 0.000 1.059 308 V CA -1.211 61.044 62.300 -0.075 0.000 1.004 308 V CB 0.851 32.547 31.823 -0.213 0.000 1.045 308 V HN 0.709 nan 8.190 nan 0.000 0.465 309 L N 2.159 123.445 121.223 0.105 0.000 2.326 309 L HA 0.396 4.753 4.340 0.029 0.000 0.278 309 L C 1.638 178.594 176.870 0.143 0.000 1.092 309 L CA -0.452 54.453 54.840 0.108 0.000 0.810 309 L CB 0.542 42.669 42.059 0.112 0.000 1.153 309 L HN 0.984 nan 8.230 nan 0.000 0.439 310 H N 2.605 121.704 119.070 0.048 0.000 2.297 310 H HA -0.318 4.255 4.556 0.028 0.000 0.289 310 H C 1.931 177.320 175.328 0.101 0.000 1.105 310 H CA 2.958 59.038 56.048 0.054 0.000 1.219 310 H CB 0.212 29.988 29.762 0.024 0.000 1.351 310 H HN 0.750 nan 8.280 nan 0.000 0.481 311 Q N -0.344 119.532 119.800 0.126 0.000 2.084 311 Q HA -0.138 4.219 4.340 0.029 0.000 0.202 311 Q C 1.721 177.752 176.000 0.051 0.000 0.978 311 Q CA 1.505 57.351 55.803 0.073 0.000 0.844 311 Q CB -0.011 28.803 28.738 0.127 0.000 0.898 311 Q HN 0.502 nan 8.270 nan 0.000 0.426 312 D N 0.435 120.908 120.400 0.121 0.000 2.084 312 D HA -0.155 4.503 4.640 0.029 0.000 0.194 312 D C 1.380 177.803 176.300 0.205 0.000 0.990 312 D CA 0.899 54.996 54.000 0.162 0.000 0.826 312 D CB -0.544 40.406 40.800 0.249 0.000 0.971 312 D HN 0.395 nan 8.370 nan 0.000 0.453 313 W N 1.358 122.695 121.300 0.063 0.000 2.335 313 W HA -0.160 4.518 4.660 0.031 0.000 0.311 313 W C 1.791 178.290 176.519 -0.034 0.000 1.213 313 W CA 0.829 58.201 57.345 0.045 0.000 1.274 313 W CB -0.334 29.081 29.460 -0.075 0.000 1.148 313 W HN -0.006 nan 8.180 nan 0.000 0.498 314 L N 0.821 122.026 121.223 -0.029 0.000 2.275 314 L HA -0.184 4.174 4.340 0.029 0.000 0.215 314 L C 1.441 178.236 176.870 -0.125 0.000 1.119 314 L CA 0.900 55.650 54.840 -0.150 0.000 0.790 314 L CB -0.746 41.168 42.059 -0.241 0.000 0.919 314 L HN -0.087 nan 8.230 nan 0.000 0.443 315 N N 0.041 118.692 118.700 -0.081 0.000 2.322 315 N HA 0.068 4.825 4.740 0.029 0.000 0.194 315 N C 1.165 176.626 175.510 -0.083 0.000 1.126 315 N CA 0.818 53.836 53.050 -0.053 0.000 0.845 315 N CB 0.701 39.181 38.487 -0.011 0.000 0.976 315 N HN 0.311 nan 8.380 nan 0.000 0.475 316 G N 0.659 109.364 108.800 -0.159 0.000 2.143 316 G HA2 -0.304 3.674 3.960 0.029 0.000 0.248 316 G HA3 -0.304 3.674 3.960 0.029 0.000 0.248 316 G C 0.080 174.887 174.900 -0.156 0.000 0.991 316 G CA -0.040 44.947 45.100 -0.188 0.000 0.689 316 G HN 0.301 nan 8.290 nan 0.000 0.522 317 K N 0.337 120.668 120.400 -0.115 0.000 2.380 317 K HA 0.325 4.663 4.320 0.029 0.000 0.267 317 K C 0.355 176.804 176.600 -0.252 0.000 0.990 317 K CA 0.275 56.458 56.287 -0.174 0.000 0.946 317 K CB 0.740 33.124 32.500 -0.193 0.000 0.937 317 K HN 0.454 nan 8.250 nan 0.000 0.491 318 E N 1.216 121.228 120.200 -0.314 0.000 2.195 318 E HA 0.237 4.605 4.350 0.029 0.000 0.271 318 E C -1.311 175.140 176.600 -0.249 0.000 0.923 318 E CA -0.652 55.652 56.400 -0.161 0.000 0.790 318 E CB 1.150 30.809 29.700 -0.067 0.000 1.155 318 E HN 0.343 nan 8.360 nan 0.000 0.402 319 Y N 1.511 121.923 120.300 0.187 0.000 2.447 319 Y HA 0.240 4.809 4.550 0.031 0.000 0.325 319 Y C -0.039 176.033 175.900 0.286 0.000 0.976 319 Y CA -0.775 57.506 58.100 0.301 0.000 1.280 319 Y CB 1.325 40.026 38.460 0.401 0.000 1.104 319 Y HN 0.246 nan 8.280 nan 0.000 0.486 320 K N 2.997 123.621 120.400 0.373 0.000 2.248 320 K HA 0.511 4.849 4.320 0.029 0.000 0.281 320 K C -0.954 175.764 176.600 0.197 0.000 1.054 320 K CA -0.407 56.039 56.287 0.265 0.000 0.903 320 K CB 0.616 33.254 32.500 0.229 0.000 1.077 320 K HN 0.750 nan 8.250 nan 0.000 0.474 321 c N 5.574 124.110 118.600 -0.106 0.000 2.281 321 c HA 0.468 5.056 4.570 0.029 0.000 0.325 321 c C -0.772 173.172 174.090 -0.243 0.000 1.282 321 c CA -0.710 55.298 56.329 -0.535 0.000 1.640 321 c CB -0.219 41.801 42.510 -0.818 0.000 2.288 321 c HN 0.936 nan 8.230 nan 0.000 0.507 322 K N 5.318 125.603 120.400 -0.193 0.000 2.274 322 K HA 0.679 5.017 4.320 0.029 0.000 0.262 322 K C -1.504 174.970 176.600 -0.211 0.000 0.961 322 K CA -0.424 55.805 56.287 -0.096 0.000 0.833 322 K CB 1.510 34.072 32.500 0.104 0.000 1.102 322 K HN 0.632 nan 8.250 nan 0.000 0.436 323 V N 3.007 122.772 119.914 -0.249 0.000 2.378 323 V HA 0.245 4.383 4.120 0.029 0.000 0.288 323 V C -0.547 175.383 176.094 -0.273 0.000 1.016 323 V CA -0.714 61.349 62.300 -0.394 0.000 0.840 323 V CB 1.584 33.142 31.823 -0.442 0.000 0.994 323 V HN 0.740 nan 8.190 nan 0.000 0.431 324 S N 4.524 120.065 115.700 -0.265 0.000 2.448 324 S HA 0.470 4.957 4.470 0.029 0.000 0.320 324 S C -0.221 174.283 174.600 -0.160 0.000 1.071 324 S CA -0.428 57.674 58.200 -0.164 0.000 1.113 324 S CB 0.634 63.772 63.200 -0.104 0.000 0.972 324 S HN 0.790 nan 8.310 nan 0.000 0.465 325 N N 1.539 120.162 118.700 -0.128 0.000 2.404 325 N HA 0.357 5.114 4.740 0.029 0.000 0.297 325 N C 0.499 175.971 175.510 -0.064 0.000 1.163 325 N CA -0.736 52.257 53.050 -0.095 0.000 0.864 325 N CB 0.968 39.404 38.487 -0.086 0.000 1.247 325 N HN 0.309 nan 8.380 nan 0.000 0.510 326 K N 0.524 120.895 120.400 -0.048 0.000 2.459 326 K HA 0.153 4.490 4.320 0.029 0.000 0.193 326 K C 0.689 177.272 176.600 -0.028 0.000 1.030 326 K CA 0.465 56.732 56.287 -0.034 0.000 1.026 326 K CB 0.251 32.734 32.500 -0.027 0.000 0.809 326 K HN 0.502 nan 8.250 nan 0.000 0.504 327 A N 0.813 123.616 122.820 -0.029 0.000 2.238 327 A HA 0.151 4.489 4.320 0.029 0.000 0.210 327 A C 0.589 178.156 177.584 -0.029 0.000 1.179 327 A CA 0.072 52.097 52.037 -0.021 0.000 0.827 327 A CB 0.098 19.092 19.000 -0.010 0.000 0.856 327 A HN 0.102 nan 8.150 nan 0.000 0.488 328 L N 0.185 121.382 121.223 -0.042 0.000 2.280 328 L HA 0.321 4.678 4.340 0.029 0.000 0.287 328 L C -1.796 175.048 176.870 -0.044 0.000 1.023 328 L CA -1.827 52.984 54.840 -0.049 0.000 0.819 328 L CB 1.858 43.875 42.059 -0.070 0.000 1.212 328 L HN 0.033 nan 8.230 nan 0.000 0.420 329 P HA -0.009 nan 4.420 nan 0.000 0.221 329 P C -0.278 177.001 177.300 -0.035 0.000 1.150 329 P CA 1.032 64.113 63.100 -0.032 0.000 0.800 329 P CB 0.293 31.977 31.700 -0.027 0.000 0.787 330 L N -0.894 120.304 121.223 -0.042 0.000 2.362 330 L HA 0.491 4.849 4.340 0.029 0.000 0.271 330 L C -2.560 174.275 176.870 -0.059 0.000 1.002 330 L CA -3.008 51.805 54.840 -0.046 0.000 0.818 330 L CB 1.463 43.495 42.059 -0.045 0.000 1.298 330 L HN -0.399 nan 8.230 nan 0.000 0.420 331 P HA -0.026 nan 4.420 nan 0.000 0.261 331 P C -0.668 176.579 177.300 -0.089 0.000 1.183 331 P CA 0.068 63.120 63.100 -0.079 0.000 0.761 331 P CB 0.417 32.080 31.700 -0.063 0.000 0.785 332 E N 3.176 123.308 120.200 -0.113 0.000 2.257 332 E HA 0.080 4.448 4.350 0.029 0.000 0.278 332 E C -0.327 176.194 176.600 -0.131 0.000 1.049 332 E CA 0.032 56.359 56.400 -0.121 0.000 0.876 332 E CB 0.285 29.903 29.700 -0.138 0.000 1.035 332 E HN 0.337 nan 8.360 nan 0.000 0.419 333 E N 3.520 123.653 120.200 -0.110 0.000 2.235 333 E HA 0.541 4.909 4.350 0.029 0.000 0.265 333 E C -0.688 175.853 176.600 -0.098 0.000 0.940 333 E CA -1.168 55.173 56.400 -0.098 0.000 0.819 333 E CB 1.530 31.183 29.700 -0.078 0.000 1.206 333 E HN 0.160 nan 8.360 nan 0.000 0.409 334 K N 1.102 121.454 120.400 -0.080 0.000 2.561 334 K HA 0.381 4.719 4.320 0.029 0.000 0.254 334 K C -1.295 175.306 176.600 0.002 0.000 0.942 334 K CA -0.527 55.724 56.287 -0.059 0.000 0.818 334 K CB 2.280 34.725 32.500 -0.091 0.000 1.306 334 K HN 0.488 nan 8.250 nan 0.000 0.435 335 T N 2.305 116.877 114.554 0.030 0.000 2.912 335 T HA 0.732 5.100 4.350 0.029 0.000 0.288 335 T C -0.570 174.204 174.700 0.124 0.000 1.030 335 T CA -0.599 61.555 62.100 0.090 0.000 1.020 335 T CB 1.461 70.363 68.868 0.057 0.000 1.056 335 T HN 0.539 nan 8.240 nan 0.000 0.480 336 I N 1.877 122.575 120.570 0.214 0.000 2.775 336 I HA 0.593 4.780 4.170 0.029 0.000 0.295 336 I C -0.876 175.418 176.117 0.295 0.000 1.287 336 I CA -0.085 61.363 61.300 0.248 0.000 1.029 336 I CB 1.851 40.035 38.000 0.306 0.000 1.282 336 I HN 0.864 nan 8.210 nan 0.000 0.426 337 S N 4.747 120.506 115.700 0.099 0.000 2.705 337 S HA 0.548 5.035 4.470 0.029 0.000 0.280 337 S C -0.853 173.415 174.600 -0.554 0.000 1.174 337 S CA -0.990 57.039 58.200 -0.285 0.000 0.823 337 S CB 1.493 64.567 63.200 -0.211 0.000 1.162 337 S HN 0.684 nan 8.310 nan 0.000 0.487 338 K N 0.238 119.964 120.400 -1.123 0.000 2.286 338 K HA 0.504 4.841 4.320 0.029 0.000 0.256 338 K C 0.332 176.775 176.600 -0.262 0.000 0.999 338 K CA 0.024 55.873 56.287 -0.730 0.000 0.908 338 K CB 0.230 32.199 32.500 -0.886 0.000 0.981 338 K HN 0.843 nan 8.250 nan 0.000 0.500 339 A N 3.299 126.061 122.820 -0.096 0.000 2.520 339 A HA 0.058 4.396 4.320 0.029 0.000 0.245 339 A C -0.477 177.109 177.584 0.004 0.000 1.072 339 A CA 0.303 52.325 52.037 -0.025 0.000 0.761 339 A CB 0.028 19.011 19.000 -0.028 0.000 1.004 339 A HN 0.674 nan 8.150 nan 0.000 0.499 340 K N 1.124 121.561 120.400 0.061 0.000 2.090 340 K HA 0.683 5.020 4.320 0.029 0.000 0.249 340 K C 0.327 177.069 176.600 0.236 0.000 0.995 340 K CA 0.304 56.645 56.287 0.090 0.000 0.914 340 K CB 1.294 33.822 32.500 0.047 0.000 1.057 340 K HN 1.367 nan 8.250 nan 0.000 0.462 341 G N 0.504 109.412 108.800 0.180 0.000 2.335 341 G HA2 -0.099 3.879 3.960 0.029 0.000 0.592 341 G HA3 -0.099 3.879 3.960 0.029 0.000 0.592 341 G C -1.531 173.421 174.900 0.087 0.000 1.442 341 G CA -1.044 44.126 45.100 0.116 0.000 0.976 341 G HN 0.301 nan 8.290 nan 0.000 0.652 342 Q N 1.303 121.070 119.800 -0.056 0.000 2.289 342 Q HA 0.212 4.569 4.340 0.029 0.000 0.273 342 Q C -1.796 174.286 176.000 0.137 0.000 1.029 342 Q CA -0.911 54.903 55.803 0.018 0.000 0.896 342 Q CB 1.023 29.745 28.738 -0.028 0.000 1.182 342 Q HN 0.498 nan 8.270 nan 0.000 0.385 343 P HA -0.005 nan 4.420 nan 0.000 0.264 343 P C -0.575 176.885 177.300 0.267 0.000 1.183 343 P CA 0.492 63.778 63.100 0.311 0.000 0.763 343 P CB 0.631 32.463 31.700 0.221 0.000 0.807 344 R N 1.478 122.188 120.500 0.350 0.000 2.561 344 R HA 0.283 4.641 4.340 0.029 0.000 0.297 344 R C 0.036 176.465 176.300 0.214 0.000 0.969 344 R CA -0.783 55.460 56.100 0.238 0.000 0.879 344 R CB 2.026 32.456 30.300 0.216 0.000 1.178 344 R HN 0.500 nan 8.270 nan 0.000 0.445 345 E N 5.128 125.409 120.200 0.135 0.000 2.223 345 E HA 0.168 4.535 4.350 0.029 0.000 0.282 345 E C -1.988 174.610 176.600 -0.002 0.000 1.046 345 E CA -1.941 54.505 56.400 0.076 0.000 0.857 345 E CB 0.792 30.538 29.700 0.077 0.000 1.055 345 E HN 0.196 nan 8.360 nan 0.000 0.409 346 P HA 0.010 nan 4.420 nan 0.000 0.271 346 P C -1.167 176.053 177.300 -0.134 0.000 1.216 346 P CA -0.075 62.973 63.100 -0.087 0.000 0.776 346 P CB 0.747 32.313 31.700 -0.224 0.000 0.881 347 Q N 0.942 120.645 119.800 -0.163 0.000 2.267 347 Q HA 0.390 4.748 4.340 0.029 0.000 0.255 347 Q C -0.481 175.145 176.000 -0.624 0.000 0.923 347 Q CA -0.208 55.357 55.803 -0.397 0.000 0.925 347 Q CB 0.903 29.397 28.738 -0.407 0.000 1.195 347 Q HN 0.197 nan 8.270 nan 0.000 0.417 348 V N 4.316 123.805 119.914 -0.709 0.000 2.378 348 V HA 0.440 4.577 4.120 0.029 0.000 0.288 348 V C -1.228 174.539 176.094 -0.546 0.000 1.016 348 V CA -0.796 61.185 62.300 -0.532 0.000 0.840 348 V CB 0.334 31.957 31.823 -0.333 0.000 0.994 348 V HN 0.613 nan 8.190 nan 0.000 0.431 349 Y N 1.781 122.059 120.300 -0.037 0.000 2.425 349 Y HA 0.656 5.224 4.550 0.030 0.000 0.344 349 Y C 0.611 176.533 175.900 0.037 0.000 0.969 349 Y CA -1.179 56.924 58.100 0.004 0.000 1.052 349 Y CB 2.147 40.617 38.460 0.017 0.000 1.215 349 Y HN 0.663 nan 8.280 nan 0.000 0.451 350 T N 1.709 116.404 114.554 0.235 0.000 2.829 350 T HA 0.850 5.217 4.350 0.029 0.000 0.282 350 T C -0.806 174.036 174.700 0.236 0.000 0.990 350 T CA -0.779 61.465 62.100 0.240 0.000 1.028 350 T CB 0.754 69.765 68.868 0.239 0.000 0.951 350 T HN 0.507 nan 8.240 nan 0.000 0.460 351 L N 3.678 125.037 121.223 0.227 0.000 2.381 351 L HA 0.518 4.875 4.340 0.029 0.000 0.274 351 L C -2.318 174.596 176.870 0.074 0.000 0.988 351 L CA -2.677 52.255 54.840 0.153 0.000 0.824 351 L CB 2.213 44.360 42.059 0.147 0.000 1.263 351 L HN 0.437 nan 8.230 nan 0.000 0.410 352 P HA 0.106 nan 4.420 nan 0.000 0.271 352 P C -2.590 174.605 177.300 -0.174 0.000 1.233 352 P CA -0.958 62.099 63.100 -0.073 0.000 0.795 352 P CB -0.605 31.166 31.700 0.118 0.000 0.936 353 P HA 0.072 nan 4.420 nan 0.000 0.271 353 P C 0.391 177.621 177.300 -0.118 0.000 1.216 353 P CA 0.142 63.082 63.100 -0.267 0.000 0.771 353 P CB 0.205 31.662 31.700 -0.405 0.000 0.864 354 S N 2.359 118.007 115.700 -0.085 0.000 2.549 354 S HA -0.068 4.420 4.470 0.029 0.000 0.278 354 S C 1.579 176.165 174.600 -0.024 0.000 1.344 354 S CA 0.029 58.204 58.200 -0.041 0.000 1.025 354 S CB 0.234 63.408 63.200 -0.043 0.000 0.851 354 S HN 0.321 nan 8.310 nan 0.000 0.530 355 R N 1.461 121.960 120.500 -0.001 0.000 2.103 355 R HA -0.122 4.236 4.340 0.029 0.000 0.242 355 R C 2.309 178.609 176.300 -0.000 0.000 1.142 355 R CA 2.075 58.182 56.100 0.011 0.000 0.960 355 R CB -0.243 30.065 30.300 0.013 0.000 0.858 355 R HN 0.722 nan 8.270 nan 0.000 0.439 356 E N 0.183 120.376 120.200 -0.012 0.000 2.153 356 E HA -0.212 4.156 4.350 0.029 0.000 0.194 356 E C 1.709 178.292 176.600 -0.027 0.000 0.988 356 E CA 0.855 57.244 56.400 -0.017 0.000 0.811 356 E CB 0.067 29.754 29.700 -0.021 0.000 0.746 356 E HN 0.380 nan 8.360 nan 0.000 0.466 357 E N -0.059 120.114 120.200 -0.044 0.000 2.427 357 E HA -0.119 4.248 4.350 0.029 0.000 0.196 357 E C 1.653 178.222 176.600 -0.050 0.000 1.028 357 E CA 0.152 56.515 56.400 -0.061 0.000 0.864 357 E CB 0.165 29.805 29.700 -0.101 0.000 0.813 357 E HN 0.060 nan 8.360 nan 0.000 0.514 358 M N -0.097 119.486 119.600 -0.028 0.000 2.557 358 M HA -0.052 4.445 4.480 0.029 0.000 0.259 358 M C 1.678 177.984 176.300 0.011 0.000 1.086 358 M CA 1.107 56.408 55.300 0.002 0.000 1.096 358 M CB 0.108 32.729 32.600 0.036 0.000 1.424 358 M HN -0.024 nan 8.290 nan 0.000 0.488 359 T N -0.134 114.420 114.554 -0.000 0.000 2.821 359 T HA -0.060 4.308 4.350 0.029 0.000 0.267 359 T C 1.019 175.718 174.700 -0.001 0.000 1.046 359 T CA 0.843 62.944 62.100 0.002 0.000 1.139 359 T CB -0.074 68.791 68.868 -0.004 0.000 0.871 359 T HN 0.220 nan 8.240 nan 0.000 0.454 360 K N 1.945 122.337 120.400 -0.013 0.000 2.120 360 K HA 0.217 4.554 4.320 0.029 0.000 0.245 360 K C 0.567 177.160 176.600 -0.011 0.000 1.024 360 K CA -0.065 56.211 56.287 -0.018 0.000 0.906 360 K CB 0.157 32.636 32.500 -0.035 0.000 1.051 360 K HN 0.158 nan 8.250 nan 0.000 0.491 361 N N -0.053 118.639 118.700 -0.012 0.000 2.336 361 N HA -0.022 4.735 4.740 0.029 0.000 0.189 361 N C -0.449 175.053 175.510 -0.013 0.000 1.113 361 N CA 0.235 53.283 53.050 -0.003 0.000 0.858 361 N CB 0.425 38.912 38.487 -0.001 0.000 0.970 361 N HN 0.335 nan 8.380 nan 0.000 0.471 362 Q N -0.038 119.741 119.800 -0.036 0.000 2.379 362 Q HA 0.554 4.912 4.340 0.029 0.000 0.278 362 Q C -1.395 174.543 176.000 -0.103 0.000 1.068 362 Q CA -0.932 54.833 55.803 -0.063 0.000 0.816 362 Q CB 3.126 31.824 28.738 -0.066 0.000 1.387 362 Q HN 0.008 nan 8.270 nan 0.000 0.413 363 V N -1.845 117.972 119.914 -0.161 0.000 3.040 363 V HA 0.827 4.965 4.120 0.029 0.000 0.312 363 V C -0.746 175.166 176.094 -0.303 0.000 1.115 363 V CA -0.787 61.370 62.300 -0.239 0.000 0.998 363 V CB 2.245 33.870 31.823 -0.329 0.000 1.042 363 V HN 0.690 nan 8.190 nan 0.000 0.433 364 S N 3.398 118.910 115.700 -0.313 0.000 2.442 364 S HA 0.736 5.224 4.470 0.029 0.000 0.297 364 S C -0.410 173.943 174.600 -0.412 0.000 1.131 364 S CA -0.554 57.452 58.200 -0.323 0.000 1.092 364 S CB 0.861 63.932 63.200 -0.215 0.000 0.998 364 S HN 0.664 nan 8.310 nan 0.000 0.478 365 L N 2.875 123.797 121.223 -0.501 0.000 2.295 365 L HA 0.522 4.880 4.340 0.029 0.000 0.285 365 L C 0.047 176.789 176.870 -0.213 0.000 1.035 365 L CA -0.482 54.084 54.840 -0.458 0.000 0.806 365 L CB 1.434 43.104 42.059 -0.648 0.000 1.214 365 L HN 0.498 nan 8.230 nan 0.000 0.426 366 T N 1.335 115.927 114.554 0.063 0.000 2.792 366 T HA 0.205 4.572 4.350 0.029 0.000 0.280 366 T C -0.719 174.248 174.700 0.445 0.000 0.990 366 T CA -0.301 61.957 62.100 0.262 0.000 0.960 366 T CB 1.387 70.369 68.868 0.190 0.000 0.939 366 T HN 0.599 nan 8.240 nan 0.000 0.439 367 c N 5.959 124.877 118.600 0.530 0.000 2.225 367 c HA 0.617 5.205 4.570 0.029 0.000 0.323 367 c C 0.019 174.223 174.090 0.191 0.000 1.164 367 c CA -0.958 55.544 56.329 0.289 0.000 1.565 367 c CB -1.742 40.804 42.510 0.059 0.000 2.124 367 c HN 0.827 nan 8.230 nan 0.000 0.461 368 L N 7.458 128.757 121.223 0.127 0.000 2.319 368 L HA 0.591 4.949 4.340 0.029 0.000 0.280 368 L C -0.433 176.377 176.870 -0.100 0.000 1.099 368 L CA 0.653 55.431 54.840 -0.103 0.000 0.828 368 L CB 1.052 43.101 42.059 -0.016 0.000 1.150 368 L HN 0.487 nan 8.230 nan 0.000 0.442 369 V N 6.212 126.061 119.914 -0.107 0.000 2.407 369 V HA 0.560 4.698 4.120 0.029 0.000 0.291 369 V C -0.281 175.910 176.094 0.163 0.000 1.018 369 V CA -0.705 61.565 62.300 -0.051 0.000 0.842 369 V CB 1.387 33.152 31.823 -0.098 0.000 0.996 369 V HN 0.885 nan 8.190 nan 0.000 0.426 370 K N 2.654 123.135 120.400 0.135 0.000 2.480 370 K HA 0.804 5.142 4.320 0.029 0.000 0.258 370 K C 0.513 177.216 176.600 0.171 0.000 0.990 370 K CA -0.157 56.253 56.287 0.205 0.000 0.857 370 K CB 2.174 34.737 32.500 0.105 0.000 1.384 370 K HN 1.064 nan 8.250 nan 0.000 0.446 371 G N 1.122 109.983 108.800 0.102 0.000 2.160 371 G HA2 -0.269 3.708 3.960 0.029 0.000 0.251 371 G HA3 -0.269 3.708 3.960 0.029 0.000 0.251 371 G C -0.316 174.648 174.900 0.108 0.000 1.008 371 G CA 0.681 45.818 45.100 0.063 0.000 0.724 371 G HN 0.690 nan 8.290 nan 0.000 0.514 372 F N -1.185 118.790 119.950 0.042 0.000 2.377 372 F HA 0.847 5.394 4.527 0.033 0.000 0.328 372 F C -0.176 175.773 175.800 0.247 0.000 1.094 372 F CA -2.258 55.718 58.000 -0.040 0.000 1.093 372 F CB 1.117 39.876 39.000 -0.401 0.000 1.214 372 F HN 0.153 nan 8.300 nan 0.000 0.518 373 Y N 3.008 123.534 120.300 0.376 0.000 2.424 373 Y HA 0.388 4.957 4.550 0.032 0.000 0.323 373 Y C -2.846 173.349 175.900 0.491 0.000 1.174 373 Y CA -2.160 56.188 58.100 0.414 0.000 1.060 373 Y CB 2.171 40.768 38.460 0.228 0.000 1.314 373 Y HN 0.531 nan 8.280 nan 0.000 0.439 374 P HA 0.092 nan 4.420 nan 0.000 0.279 374 P C 0.348 177.579 177.300 -0.115 0.000 1.282 374 P CA 0.201 62.908 63.100 -0.655 0.000 0.788 374 P CB 1.139 32.623 31.700 -0.362 0.000 1.139 375 S N -1.921 113.494 115.700 -0.475 0.000 2.481 375 S HA -0.072 4.416 4.470 0.029 0.000 0.231 375 S C 0.405 174.952 174.600 -0.089 0.000 0.996 375 S CA 0.212 58.120 58.200 -0.487 0.000 0.942 375 S CB -1.131 61.216 63.200 -1.423 0.000 0.768 375 S HN 0.382 nan 8.310 nan 0.000 0.520 376 D N 1.847 122.186 120.400 -0.101 0.000 2.502 376 D HA 0.244 4.902 4.640 0.029 0.000 0.249 376 D C -0.283 175.993 176.300 -0.040 0.000 1.188 376 D CA 0.698 54.660 54.000 -0.064 0.000 0.890 376 D CB 0.358 41.123 40.800 -0.059 0.000 1.140 376 D HN 0.454 nan 8.370 nan 0.000 0.505 377 I N 0.149 120.683 120.570 -0.060 0.000 2.908 377 I HA 0.506 4.694 4.170 0.029 0.000 0.300 377 I C -1.782 174.284 176.117 -0.085 0.000 1.385 377 I CA -0.644 60.591 61.300 -0.108 0.000 1.004 377 I CB 1.911 39.733 38.000 -0.296 0.000 1.309 377 I HN 0.398 nan 8.210 nan 0.000 0.449 378 A N 5.672 128.441 122.820 -0.086 0.000 2.393 378 A HA 0.857 5.194 4.320 0.029 0.000 0.306 378 A C -1.865 175.666 177.584 -0.088 0.000 1.050 378 A CA -0.490 51.517 52.037 -0.050 0.000 0.724 378 A CB 1.811 20.803 19.000 -0.014 0.000 1.248 378 A HN 0.434 nan 8.150 nan 0.000 0.424 379 V N 2.087 121.957 119.914 -0.074 0.000 2.686 379 V HA 0.605 4.743 4.120 0.029 0.000 0.306 379 V C -0.506 175.477 176.094 -0.184 0.000 1.065 379 V CA -0.435 61.768 62.300 -0.162 0.000 0.894 379 V CB 1.751 33.481 31.823 -0.156 0.000 1.004 379 V HN 1.026 nan 8.190 nan 0.000 0.424 380 E N 2.476 122.474 120.200 -0.338 0.000 2.383 380 E HA 0.515 4.882 4.350 0.029 0.000 0.275 380 E C -1.906 174.375 176.600 -0.533 0.000 0.918 380 E CA -0.734 55.392 56.400 -0.455 0.000 0.764 380 E CB 2.660 32.301 29.700 -0.099 0.000 1.252 380 E HN 0.559 nan 8.360 nan 0.000 0.449 381 W N 1.587 122.535 121.300 -0.586 0.000 2.627 381 W HA 0.378 5.035 4.660 -0.004 0.000 0.339 381 W C -0.026 176.495 176.519 0.003 0.000 1.058 381 W CA -0.323 56.900 57.345 -0.203 0.000 1.223 381 W CB 1.299 30.675 29.460 -0.141 0.000 1.389 381 W HN 0.424 nan 8.180 nan 0.000 0.541 382 E N 0.221 120.617 120.200 0.328 0.000 2.408 382 E HA 0.751 5.119 4.350 0.029 0.000 0.275 382 E C -1.494 175.271 176.600 0.274 0.000 0.935 382 E CA -1.156 55.402 56.400 0.263 0.000 0.775 382 E CB 2.137 31.932 29.700 0.159 0.000 1.277 382 E HN 0.100 nan 8.360 nan 0.000 0.455 383 S N 1.327 117.140 115.700 0.187 0.000 2.594 383 S HA 0.253 4.741 4.470 0.029 0.000 0.296 383 S C -1.036 173.572 174.600 0.013 0.000 1.124 383 S CA -0.698 57.535 58.200 0.056 0.000 1.011 383 S CB 0.618 63.799 63.200 -0.031 0.000 1.016 383 S HN 0.765 nan 8.310 nan 0.000 0.485 384 N N 2.769 121.453 118.700 -0.026 0.000 2.837 384 N HA -0.165 4.593 4.740 0.029 0.000 0.293 384 N C 0.808 176.323 175.510 0.009 0.000 1.035 384 N CA 1.566 54.607 53.050 -0.016 0.000 0.831 384 N CB -1.482 36.980 38.487 -0.042 0.000 0.957 384 N HN 1.162 nan 8.380 nan 0.000 0.594 385 G N 0.435 109.250 108.800 0.025 0.000 4.013 385 G HA2 -0.283 3.695 3.960 0.029 0.000 0.255 385 G HA3 -0.283 3.695 3.960 0.029 0.000 0.255 385 G C -0.458 174.467 174.900 0.042 0.000 1.765 385 G CA 0.012 45.128 45.100 0.026 0.000 1.396 385 G HN 0.774 nan 8.290 nan 0.000 0.605 386 Q N 2.566 122.394 119.800 0.048 0.000 2.474 386 Q HA 0.475 4.833 4.340 0.029 0.000 0.256 386 Q C -2.144 173.916 176.000 0.099 0.000 1.048 386 Q CA -0.665 55.177 55.803 0.065 0.000 0.922 386 Q CB 0.551 29.325 28.738 0.060 0.000 1.288 386 Q HN 0.445 nan 8.270 nan 0.000 0.484 387 P HA 0.139 nan 4.420 nan 0.000 0.293 387 P C -0.974 176.452 177.300 0.211 0.000 1.304 387 P CA -0.493 62.712 63.100 0.174 0.000 0.767 387 P CB 0.693 32.500 31.700 0.178 0.000 1.247 388 E N 0.585 120.962 120.200 0.296 0.000 2.158 388 E HA 0.134 4.502 4.350 0.029 0.000 0.271 388 E C 0.595 177.382 176.600 0.310 0.000 0.911 388 E CA -0.531 56.051 56.400 0.302 0.000 0.767 388 E CB 1.387 31.296 29.700 0.349 0.000 1.120 388 E HN 0.346 nan 8.360 nan 0.000 0.405 389 N N 3.576 122.372 118.700 0.161 0.000 2.022 389 N HA -0.189 4.569 4.740 0.029 0.000 0.194 389 N C 0.348 175.841 175.510 -0.028 0.000 1.057 389 N CA 1.202 54.282 53.050 0.051 0.000 0.849 389 N CB -0.131 38.372 38.487 0.026 0.000 1.044 389 N HN 0.487 nan 8.380 nan 0.000 0.424 390 N N -0.019 118.679 118.700 -0.004 0.000 3.027 390 N HA -0.031 4.727 4.740 0.029 0.000 0.309 390 N C -1.218 174.270 175.510 -0.036 0.000 1.222 390 N CA -0.235 52.780 53.050 -0.057 0.000 1.187 390 N CB -0.437 38.017 38.487 -0.054 0.000 1.458 390 N HN 0.350 nan 8.380 nan 0.000 0.535 391 Y N -0.579 119.697 120.300 -0.040 0.000 2.545 391 Y HA 0.669 5.248 4.550 0.049 0.000 0.348 391 Y C -1.297 174.621 175.900 0.031 0.000 1.002 391 Y CA -1.242 56.834 58.100 -0.040 0.000 1.039 391 Y CB 1.173 39.640 38.460 0.011 0.000 1.271 391 Y HN -0.209 nan 8.280 nan 0.000 0.467 392 K N 1.784 122.317 120.400 0.222 0.000 2.469 392 K HA 0.610 4.948 4.320 0.029 0.000 0.254 392 K C -1.460 175.321 176.600 0.302 0.000 0.939 392 K CA -0.814 55.572 56.287 0.166 0.000 0.812 392 K CB 2.348 34.881 32.500 0.056 0.000 1.301 392 K HN 0.937 nan 8.250 nan 0.000 0.433 393 T N 0.793 115.502 114.554 0.258 0.000 2.876 393 T HA 0.321 4.689 4.350 0.029 0.000 0.289 393 T C -0.177 174.616 174.700 0.156 0.000 1.014 393 T CA -0.701 61.541 62.100 0.236 0.000 0.986 393 T CB 1.522 70.532 68.868 0.237 0.000 1.021 393 T HN 0.673 nan 8.240 nan 0.000 0.458 394 T N 1.753 116.404 114.554 0.161 0.000 2.898 394 T HA 0.385 4.753 4.350 0.029 0.000 0.301 394 T C -2.397 172.352 174.700 0.082 0.000 1.049 394 T CA -1.384 60.787 62.100 0.118 0.000 1.095 394 T CB -0.009 68.947 68.868 0.146 0.000 0.976 394 T HN 0.237 nan 8.240 nan 0.000 0.539 395 P HA 0.251 nan 4.420 nan 0.000 0.271 395 P C -2.546 174.764 177.300 0.016 0.000 1.233 395 P CA -1.521 61.596 63.100 0.029 0.000 0.789 395 P CB -0.939 30.770 31.700 0.016 0.000 0.951 396 P HA 0.048 nan 4.420 nan 0.000 0.269 396 P C -0.586 176.715 177.300 0.001 0.000 1.209 396 P CA 0.357 63.483 63.100 0.043 0.000 0.776 396 P CB 0.324 32.007 31.700 -0.030 0.000 0.876 397 V N 3.119 122.933 119.914 -0.166 0.000 2.769 397 V HA 0.304 4.441 4.120 0.029 0.000 0.312 397 V C 0.238 176.278 176.094 -0.091 0.000 1.061 397 V CA -1.029 61.145 62.300 -0.209 0.000 0.931 397 V CB 1.894 33.331 31.823 -0.643 0.000 1.010 397 V HN 0.403 nan 8.190 nan 0.000 0.433 398 L N 3.010 124.184 121.223 -0.081 0.000 2.331 398 L HA 0.538 4.895 4.340 0.029 0.000 0.278 398 L C -0.133 176.663 176.870 -0.124 0.000 1.106 398 L CA 0.658 55.257 54.840 -0.400 0.000 0.824 398 L CB 0.837 42.705 42.059 -0.319 0.000 1.142 398 L HN 0.691 nan 8.230 nan 0.000 0.443 399 D N 1.238 121.549 120.400 -0.147 0.000 2.387 399 D HA 0.204 4.862 4.640 0.029 0.000 0.255 399 D C 0.875 177.151 176.300 -0.040 0.000 1.081 399 D CA 0.344 54.368 54.000 0.040 0.000 0.994 399 D CB 2.042 42.899 40.800 0.094 0.000 1.127 399 D HN 0.665 nan 8.370 nan 0.000 0.513 400 S N 0.095 115.785 115.700 -0.016 0.000 2.547 400 S HA -0.156 4.331 4.470 0.029 0.000 0.235 400 S C 0.669 175.241 174.600 -0.047 0.000 0.980 400 S CA 0.931 59.113 58.200 -0.029 0.000 0.941 400 S CB -0.162 63.026 63.200 -0.020 0.000 0.763 400 S HN 0.508 nan 8.310 nan 0.000 0.532 401 D N -0.800 119.564 120.400 -0.060 0.000 2.462 401 D HA 0.301 4.958 4.640 0.029 0.000 0.221 401 D C 1.236 177.480 176.300 -0.094 0.000 1.173 401 D CA 0.225 54.186 54.000 -0.064 0.000 0.831 401 D CB -0.338 40.433 40.800 -0.047 0.000 1.001 401 D HN 0.455 nan 8.370 nan 0.000 0.499 402 G N 0.171 108.893 108.800 -0.130 0.000 2.179 402 G HA2 -0.283 3.694 3.960 0.029 0.000 0.260 402 G HA3 -0.283 3.694 3.960 0.029 0.000 0.260 402 G C 0.431 175.214 174.900 -0.195 0.000 0.977 402 G CA 0.575 45.575 45.100 -0.166 0.000 0.641 402 G HN 0.895 nan 8.290 nan 0.000 0.533 403 S N -0.855 114.730 115.700 -0.191 0.000 2.745 403 S HA 0.871 5.359 4.470 0.029 0.000 0.292 403 S C -0.353 173.975 174.600 -0.455 0.000 1.127 403 S CA -0.819 57.283 58.200 -0.162 0.000 1.007 403 S CB 1.709 64.887 63.200 -0.038 0.000 1.165 403 S HN 0.487 nan 8.310 nan 0.000 0.544 404 F N 1.129 120.827 119.950 -0.420 0.000 2.480 404 F HA 0.663 5.209 4.527 0.032 0.000 0.329 404 F C -0.056 175.322 175.800 -0.704 0.000 1.091 404 F CA -1.004 56.540 58.000 -0.759 0.000 0.972 404 F CB 1.703 39.939 39.000 -1.274 0.000 1.150 404 F HN 0.729 nan 8.300 nan 0.000 0.467 405 F N 2.204 122.057 119.950 -0.163 0.000 2.661 405 F HA 0.956 5.500 4.527 0.030 0.000 0.347 405 F C -1.915 174.029 175.800 0.241 0.000 1.086 405 F CA -1.452 56.580 58.000 0.054 0.000 1.016 405 F CB 1.480 40.479 39.000 -0.002 0.000 1.368 405 F HN 0.343 nan 8.300 nan 0.000 0.505 406 L N 0.997 122.383 121.223 0.272 0.000 2.789 406 L HA 0.518 4.875 4.340 0.029 0.000 0.258 406 L C -2.367 174.589 176.870 0.143 0.000 0.966 406 L CA -1.003 53.941 54.840 0.174 0.000 0.916 406 L CB 1.859 44.063 42.059 0.241 0.000 1.475 406 L HN 0.747 nan 8.230 nan 0.000 0.418 407 Y N 1.140 121.572 120.300 0.220 0.000 2.462 407 Y HA 0.735 5.300 4.550 0.025 0.000 0.346 407 Y C -0.069 175.942 175.900 0.186 0.000 0.976 407 Y CA -0.434 57.793 58.100 0.212 0.000 1.044 407 Y CB 2.475 41.063 38.460 0.214 0.000 1.230 407 Y HN 0.579 nan 8.280 nan 0.000 0.455 408 S N 2.984 118.913 115.700 0.382 0.000 2.502 408 S HA 0.504 4.992 4.470 0.029 0.000 0.304 408 S C -1.245 173.642 174.600 0.478 0.000 1.097 408 S CA -0.844 57.598 58.200 0.403 0.000 1.045 408 S CB 0.735 64.148 63.200 0.355 0.000 1.019 408 S HN 0.643 nan 8.310 nan 0.000 0.481 409 K N 4.487 125.074 120.400 0.311 0.000 2.293 409 K HA 0.508 4.846 4.320 0.029 0.000 0.267 409 K C -1.166 175.366 176.600 -0.113 0.000 1.010 409 K CA -0.810 55.529 56.287 0.087 0.000 0.875 409 K CB 0.886 33.404 32.500 0.030 0.000 1.106 409 K HN 0.559 nan 8.250 nan 0.000 0.450 410 L N 4.218 125.086 121.223 -0.591 0.000 2.276 410 L HA 0.378 4.736 4.340 0.029 0.000 0.286 410 L C -0.990 175.539 176.870 -0.569 0.000 1.061 410 L CA 0.476 54.808 54.840 -0.847 0.000 0.807 410 L CB 1.445 42.406 42.059 -1.829 0.000 1.177 410 L HN 0.649 nan 8.230 nan 0.000 0.429 411 T N 5.514 119.848 114.554 -0.366 0.000 2.771 411 T HA 0.659 5.027 4.350 0.029 0.000 0.281 411 T C -0.375 174.161 174.700 -0.273 0.000 0.982 411 T CA -0.439 61.487 62.100 -0.289 0.000 0.978 411 T CB 1.161 69.924 68.868 -0.176 0.000 0.930 411 T HN 0.582 nan 8.240 nan 0.000 0.447 412 V N -0.358 119.385 119.914 -0.285 0.000 3.040 412 V HA 0.655 4.793 4.120 0.029 0.000 0.312 412 V C -0.728 175.319 176.094 -0.079 0.000 1.115 412 V CA -1.366 60.821 62.300 -0.189 0.000 0.998 412 V CB 1.858 33.496 31.823 -0.308 0.000 1.042 412 V HN 0.548 nan 8.190 nan 0.000 0.433 413 D N 1.782 122.186 120.400 0.006 0.000 2.458 413 D HA 0.114 4.771 4.640 0.029 0.000 0.243 413 D C 1.029 177.375 176.300 0.076 0.000 1.146 413 D CA 0.445 54.466 54.000 0.035 0.000 0.877 413 D CB 1.470 42.304 40.800 0.057 0.000 1.176 413 D HN 0.854 nan 8.370 nan 0.000 0.461 414 K N 1.378 121.816 120.400 0.063 0.000 2.218 414 K HA -0.194 4.144 4.320 0.029 0.000 0.205 414 K C 1.531 178.236 176.600 0.174 0.000 1.046 414 K CA 1.404 57.763 56.287 0.121 0.000 0.933 414 K CB 0.110 32.658 32.500 0.081 0.000 0.728 414 K HN 0.416 nan 8.250 nan 0.000 0.454 415 S N 0.241 116.015 115.700 0.124 0.000 2.423 415 S HA -0.098 4.390 4.470 0.029 0.000 0.231 415 S C 1.839 176.522 174.600 0.139 0.000 1.014 415 S CA 0.549 58.816 58.200 0.111 0.000 0.965 415 S CB -0.220 63.025 63.200 0.075 0.000 0.785 415 S HN 0.367 nan 8.310 nan 0.000 0.495 416 R N -0.116 120.501 120.500 0.194 0.000 2.073 416 R HA 0.035 4.392 4.340 0.029 0.000 0.229 416 R C 2.187 178.701 176.300 0.357 0.000 1.120 416 R CA 1.222 57.477 56.100 0.259 0.000 0.967 416 R CB -0.424 30.082 30.300 0.343 0.000 0.862 416 R HN 0.649 nan 8.270 nan 0.000 0.436 417 W N 2.393 123.813 121.300 0.201 0.000 2.358 417 W HA -0.209 4.467 4.660 0.026 0.000 0.303 417 W C 1.332 177.923 176.519 0.120 0.000 1.208 417 W CA 1.429 58.887 57.345 0.189 0.000 1.274 417 W CB 0.090 29.598 29.460 0.079 0.000 1.138 417 W HN 0.193 nan 8.180 nan 0.000 0.515 418 Q N 0.002 119.835 119.800 0.055 0.000 2.269 418 Q HA -0.173 4.184 4.340 0.029 0.000 0.201 418 Q C 2.174 178.118 176.000 -0.093 0.000 0.946 418 Q CA 0.824 56.577 55.803 -0.084 0.000 0.877 418 Q CB -0.519 28.242 28.738 0.039 0.000 0.963 418 Q HN 0.472 nan 8.270 nan 0.000 0.472 419 Q N -0.004 119.778 119.800 -0.030 0.000 2.173 419 Q HA -0.177 4.181 4.340 0.029 0.000 0.208 419 Q C 0.869 176.817 176.000 -0.088 0.000 0.989 419 Q CA 1.396 57.176 55.803 -0.037 0.000 0.872 419 Q CB -0.030 28.707 28.738 -0.001 0.000 0.909 419 Q HN 0.636 nan 8.270 nan 0.000 0.420 420 G N 0.328 109.041 108.800 -0.145 0.000 2.143 420 G HA2 -0.155 3.822 3.960 0.029 0.000 0.175 420 G HA3 -0.155 3.822 3.960 0.029 0.000 0.175 420 G C -0.408 174.401 174.900 -0.150 0.000 1.004 420 G CA -0.327 44.664 45.100 -0.182 0.000 0.671 420 G HN 0.172 nan 8.290 nan 0.000 0.512 421 N N 0.896 119.523 118.700 -0.123 0.000 2.468 421 N HA 0.320 5.077 4.740 0.029 0.000 0.265 421 N C 0.869 176.194 175.510 -0.309 0.000 1.199 421 N CA 0.677 53.595 53.050 -0.219 0.000 0.928 421 N CB 1.955 40.283 38.487 -0.265 0.000 1.059 421 N HN 0.866 nan 8.380 nan 0.000 0.467 422 V N 1.478 121.221 119.914 -0.285 0.000 2.555 422 V HA 0.419 4.557 4.120 0.029 0.000 0.286 422 V C -0.417 175.488 176.094 -0.315 0.000 1.044 422 V CA -0.151 62.051 62.300 -0.163 0.000 1.026 422 V CB -0.502 31.282 31.823 -0.065 0.000 0.981 422 V HN 0.331 nan 8.190 nan 0.000 0.480 423 F N 3.753 123.838 119.950 0.225 0.000 2.508 423 F HA 0.747 5.285 4.527 0.018 0.000 0.325 423 F C 0.419 176.415 175.800 0.326 0.000 1.090 423 F CA -0.253 57.932 58.000 0.308 0.000 0.945 423 F CB 2.365 41.589 39.000 0.374 0.000 1.156 423 F HN 0.795 nan 8.300 nan 0.000 0.463 424 S N 1.356 117.354 115.700 0.497 0.000 2.672 424 S HA 0.386 4.874 4.470 0.029 0.000 0.291 424 S C -1.116 173.442 174.600 -0.071 0.000 1.145 424 S CA -0.833 57.487 58.200 0.200 0.000 1.013 424 S CB 0.976 64.242 63.200 0.109 0.000 1.017 424 S HN 0.881 nan 8.310 nan 0.000 0.487 425 c N 5.315 123.602 118.600 -0.522 0.000 2.373 425 c HA 0.775 5.363 4.570 0.029 0.000 0.354 425 c C 0.610 174.340 174.090 -0.599 0.000 1.249 425 c CA -0.060 55.612 56.329 -1.095 0.000 1.784 425 c CB -1.149 40.504 42.510 -1.428 0.000 2.408 425 c HN 0.986 nan 8.230 nan 0.000 0.542 426 S N 5.622 121.017 115.700 -0.509 0.000 2.451 426 S HA 0.787 5.275 4.470 0.029 0.000 0.301 426 S C -0.875 173.466 174.600 -0.432 0.000 1.116 426 S CA -0.613 57.337 58.200 -0.417 0.000 1.093 426 S CB 1.456 64.558 63.200 -0.164 0.000 1.017 426 S HN 0.737 nan 8.310 nan 0.000 0.482 427 V N 4.170 123.779 119.914 -0.509 0.000 2.495 427 V HA 0.499 4.637 4.120 0.029 0.000 0.298 427 V C -0.360 175.546 176.094 -0.314 0.000 1.031 427 V CA -0.667 61.409 62.300 -0.373 0.000 0.871 427 V CB 1.542 33.150 31.823 -0.359 0.000 0.988 427 V HN 0.991 nan 8.190 nan 0.000 0.432 428 M N 5.073 124.588 119.600 -0.143 0.000 2.294 428 M HA 0.608 5.106 4.480 0.029 0.000 0.335 428 M C -0.707 175.603 176.300 0.016 0.000 1.079 428 M CA -0.254 55.041 55.300 -0.009 0.000 0.982 428 M CB 1.492 34.139 32.600 0.077 0.000 1.651 428 M HN 0.767 nan 8.290 nan 0.000 0.437 429 H N 1.648 120.697 119.070 -0.035 0.000 3.094 429 H HA 0.114 4.686 4.556 0.027 0.000 0.346 429 H C -0.252 175.130 175.328 0.091 0.000 1.238 429 H CA -0.243 55.780 56.048 -0.041 0.000 1.209 429 H CB 1.705 31.394 29.762 -0.122 0.000 1.911 429 H HN 0.939 nan 8.280 nan 0.000 0.540 430 E N 2.211 122.167 120.200 -0.406 0.000 2.153 430 E HA -0.095 4.273 4.350 0.029 0.000 0.194 430 E C 1.387 178.136 176.600 0.249 0.000 0.988 430 E CA 1.268 57.638 56.400 -0.050 0.000 0.811 430 E CB 0.053 29.632 29.700 -0.202 0.000 0.746 430 E HN 0.446 nan 8.360 nan 0.000 0.466 431 A N 1.083 124.102 122.820 0.332 0.000 2.167 431 A HA 0.147 4.484 4.320 0.029 0.000 0.214 431 A C 1.161 178.903 177.584 0.263 0.000 1.151 431 A CA 0.049 52.302 52.037 0.361 0.000 0.735 431 A CB -0.305 18.963 19.000 0.447 0.000 0.802 431 A HN 0.173 nan 8.150 nan 0.000 0.467 432 L N 0.065 121.442 121.223 0.257 0.000 2.417 432 L HA 0.105 4.463 4.340 0.029 0.000 0.268 432 L C 1.003 177.927 176.870 0.090 0.000 1.158 432 L CA -0.589 54.337 54.840 0.143 0.000 0.819 432 L CB 0.374 42.492 42.059 0.098 0.000 1.112 432 L HN 0.417 nan 8.230 nan 0.000 0.458 433 H N 4.923 123.988 119.070 -0.009 0.000 3.157 433 H HA -0.110 4.464 4.556 0.029 0.000 0.299 433 H C 0.493 175.752 175.328 -0.115 0.000 0.961 433 H CA 1.098 57.113 56.048 -0.056 0.000 1.428 433 H CB 0.096 29.845 29.762 -0.022 0.000 1.459 433 H HN 0.713 nan 8.280 nan 0.000 0.566 434 N N 3.520 121.811 118.700 -0.683 0.000 2.753 434 N HA -0.246 4.512 4.740 0.029 0.000 0.251 434 N C -0.494 174.727 175.510 -0.482 0.000 1.097 434 N CA 0.620 53.271 53.050 -0.665 0.000 0.786 434 N CB -0.748 37.490 38.487 -0.414 0.000 1.137 434 N HN 0.853 nan 8.380 nan 0.000 0.566 435 H N -4.708 114.395 119.070 0.055 0.000 3.047 435 H HA -0.237 4.335 4.556 0.028 0.000 0.263 435 H C -0.425 174.984 175.328 0.135 0.000 1.168 435 H CA 1.690 57.793 56.048 0.092 0.000 1.152 435 H CB -2.186 27.633 29.762 0.094 0.000 1.278 435 H HN 0.641 nan 8.280 nan 0.000 0.339 436 Y N -0.184 120.132 120.300 0.027 0.000 2.512 436 Y HA 0.552 5.114 4.550 0.022 0.000 0.348 436 Y C 0.177 176.076 175.900 -0.003 0.000 0.990 436 Y CA -0.024 58.080 58.100 0.006 0.000 1.033 436 Y CB 2.498 40.952 38.460 -0.011 0.000 1.259 436 Y HN 0.204 nan 8.280 nan 0.000 0.461 437 T N 3.363 117.525 114.554 -0.654 0.000 2.731 437 T HA 0.423 4.790 4.350 0.029 0.000 0.300 437 T C -2.161 172.089 174.700 -0.751 0.000 1.283 437 T CA -0.607 61.215 62.100 -0.463 0.000 1.005 437 T CB 1.856 70.580 68.868 -0.240 0.000 1.420 437 T HN 0.706 nan 8.240 nan 0.000 0.503 438 Q N 1.411 120.993 119.800 -0.365 0.000 2.364 438 Q HA 0.404 4.762 4.340 0.029 0.000 0.257 438 Q C -1.891 174.016 176.000 -0.155 0.000 0.956 438 Q CA -0.820 54.817 55.803 -0.276 0.000 0.924 438 Q CB 1.085 29.777 28.738 -0.077 0.000 1.413 438 Q HN 0.381 nan 8.270 nan 0.000 0.418 439 K N 1.947 122.244 120.400 -0.171 0.000 2.323 439 K HA 0.507 4.845 4.320 0.029 0.000 0.259 439 K C -0.881 175.704 176.600 -0.025 0.000 0.947 439 K CA -0.683 55.557 56.287 -0.078 0.000 0.819 439 K CB 2.153 34.614 32.500 -0.065 0.000 1.109 439 K HN 0.471 nan 8.250 nan 0.000 0.429 440 S N 1.744 117.476 115.700 0.052 0.000 2.585 440 S HA 0.556 5.044 4.470 0.029 0.000 0.277 440 S C -0.708 174.009 174.600 0.195 0.000 1.241 440 S CA -0.646 57.631 58.200 0.129 0.000 1.041 440 S CB 0.545 63.805 63.200 0.100 0.000 0.987 440 S HN 0.438 nan 8.310 nan 0.000 0.512 441 L N 2.506 123.912 121.223 0.306 0.000 2.436 441 L HA 0.680 5.038 4.340 0.029 0.000 0.268 441 L C -0.962 176.152 176.870 0.406 0.000 0.974 441 L CA 0.139 55.204 54.840 0.375 0.000 0.826 441 L CB 1.949 44.301 42.059 0.489 0.000 1.291 441 L HN 0.680 nan 8.230 nan 0.000 0.406 442 S N 3.465 119.321 115.700 0.260 0.000 2.627 442 S HA 0.639 5.126 4.470 0.029 0.000 0.283 442 S C -1.164 173.245 174.600 -0.318 0.000 1.127 442 S CA -0.750 57.456 58.200 0.010 0.000 0.863 442 S CB 1.712 64.897 63.200 -0.025 0.000 1.121 442 S HN 0.682 nan 8.310 nan 0.000 0.479 443 L N 2.409 123.169 121.223 -0.772 0.000 2.499 443 L HA 0.357 4.714 4.340 0.029 0.000 0.273 443 L C 0.202 176.903 176.870 -0.283 0.000 1.195 443 L CA 1.005 55.370 54.840 -0.792 0.000 0.882 443 L CB 0.023 41.570 42.059 -0.854 0.000 1.133 443 L HN 0.720 nan 8.230 nan 0.000 0.483 444 S N 0.000 115.625 115.700 -0.125 0.000 2.498 444 S HA 0.000 4.488 4.470 0.029 0.000 0.327 444 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 444 S CB 0.000 63.227 63.200 0.045 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517