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 3do3_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT 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 3.965 3.960 0.008 0.000 0.244 236 G C 0.000 174.900 174.900 -0.001 0.000 0.946 236 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 237 G N 1.844 110.639 108.800 -0.008 0.000 2.855 237 G HA2 0.420 4.385 3.960 0.008 0.000 0.248 237 G HA3 0.420 4.385 3.960 0.008 0.000 0.248 237 G C -2.080 172.812 174.900 -0.013 0.000 1.243 237 G CA -0.520 44.572 45.100 -0.013 0.000 0.881 237 G HN 0.521 nan 8.290 nan 0.000 0.598 238 P HA 0.237 nan 4.420 nan 0.000 0.269 238 P C -0.438 176.820 177.300 -0.071 0.000 1.209 238 P CA 0.072 63.158 63.100 -0.024 0.000 0.776 238 P CB 1.113 32.792 31.700 -0.036 0.000 0.876 239 S N 0.763 116.413 115.700 -0.083 0.000 2.513 239 S HA 0.536 5.011 4.470 0.008 0.000 0.299 239 S C -0.706 173.664 174.600 -0.384 0.000 1.087 239 S CA -0.591 57.464 58.200 -0.242 0.000 1.012 239 S CB 1.061 64.141 63.200 -0.200 0.000 1.044 239 S HN 0.094 nan 8.310 nan 0.000 0.485 240 V N 3.646 123.218 119.914 -0.570 0.000 2.495 240 V HA 0.603 4.728 4.120 0.008 0.000 0.298 240 V C -1.325 174.315 176.094 -0.756 0.000 1.031 240 V CA -0.611 61.405 62.300 -0.473 0.000 0.871 240 V CB 0.914 32.586 31.823 -0.252 0.000 0.988 240 V HN 0.769 nan 8.190 nan 0.000 0.432 241 F N 4.119 124.063 119.950 -0.010 0.000 2.493 241 F HA 0.594 5.125 4.527 0.007 0.000 0.329 241 F C -0.158 175.466 175.800 -0.295 0.000 1.126 241 F CA -0.623 57.271 58.000 -0.177 0.000 0.937 241 F CB 1.673 40.590 39.000 -0.139 0.000 1.146 241 F HN 0.223 nan 8.300 nan 0.000 0.442 242 L N 4.084 125.159 121.223 -0.248 0.000 2.295 242 L HA 0.551 4.896 4.340 0.008 0.000 0.285 242 L C -1.258 175.370 176.870 -0.404 0.000 1.035 242 L CA -0.528 54.210 54.840 -0.171 0.000 0.806 242 L CB 1.036 43.075 42.059 -0.034 0.000 1.214 242 L HN 0.477 nan 8.230 nan 0.000 0.426 243 F N 4.820 124.856 119.950 0.142 0.000 2.495 243 F HA 0.563 5.096 4.527 0.009 0.000 0.327 243 F C -1.971 173.854 175.800 0.041 0.000 1.103 243 F CA -2.039 56.012 58.000 0.085 0.000 0.949 243 F CB 1.549 40.580 39.000 0.051 0.000 1.142 243 F HN 0.304 nan 8.300 nan 0.000 0.457 244 P HA 0.319 nan 4.420 nan 0.000 0.280 244 P C -2.798 174.392 177.300 -0.182 0.000 1.272 244 P CA -1.825 61.264 63.100 -0.018 0.000 0.819 244 P CB 1.118 32.870 31.700 0.087 0.000 1.122 245 P HA 0.183 nan 4.420 nan 0.000 0.274 245 P C -0.405 176.680 177.300 -0.358 0.000 1.256 245 P CA -0.166 62.655 63.100 -0.465 0.000 0.795 245 P CB 0.525 31.790 31.700 -0.725 0.000 1.038 246 K N 1.323 121.567 120.400 -0.260 0.000 2.218 246 K HA 0.199 4.524 4.320 0.008 0.000 0.276 246 K C -1.680 174.814 176.600 -0.178 0.000 1.022 246 K CA -1.940 54.245 56.287 -0.170 0.000 0.946 246 K CB -0.078 32.352 32.500 -0.116 0.000 1.000 246 K HN 0.215 nan 8.250 nan 0.000 0.468 247 P HA -0.201 nan 4.420 nan 0.000 0.216 247 P C 0.670 177.931 177.300 -0.065 0.000 1.154 247 P CA 1.686 64.738 63.100 -0.079 0.000 0.865 247 P CB 0.302 31.981 31.700 -0.035 0.000 0.789 248 K N -0.973 119.398 120.400 -0.048 0.000 2.097 248 K HA -0.126 4.199 4.320 0.008 0.000 0.205 248 K C 1.711 178.303 176.600 -0.014 0.000 1.050 248 K CA 1.294 57.574 56.287 -0.013 0.000 0.938 248 K CB -0.554 31.945 32.500 -0.002 0.000 0.718 248 K HN 0.117 nan 8.250 nan 0.000 0.442 249 D N 0.272 120.630 120.400 -0.071 0.000 2.182 249 D HA -0.123 4.522 4.640 0.008 0.000 0.201 249 D C 1.884 178.124 176.300 -0.101 0.000 0.986 249 D CA 1.640 55.581 54.000 -0.098 0.000 0.847 249 D CB -0.133 40.557 40.800 -0.183 0.000 0.942 249 D HN 0.365 nan 8.370 nan 0.000 0.467 250 T N -2.278 112.201 114.554 -0.125 0.000 3.081 250 T HA 0.105 4.460 4.350 0.008 0.000 0.255 250 T C 1.955 176.765 174.700 0.183 0.000 1.113 250 T CA 0.102 62.164 62.100 -0.064 0.000 1.082 250 T CB -0.091 68.678 68.868 -0.164 0.000 0.939 250 T HN 0.097 nan 8.240 nan 0.000 0.506 251 L N -0.421 120.899 121.223 0.161 0.000 2.554 251 L HA 0.472 4.817 4.340 0.008 0.000 0.225 251 L C 0.807 177.867 176.870 0.316 0.000 1.104 251 L CA 0.183 55.202 54.840 0.298 0.000 0.866 251 L CB -0.055 42.102 42.059 0.163 0.000 1.047 251 L HN 0.233 nan 8.230 nan 0.000 0.468 252 M N -0.032 119.694 119.600 0.211 0.000 2.085 252 M HA 0.165 4.650 4.480 0.008 0.000 0.309 252 M C 0.584 176.924 176.300 0.066 0.000 0.947 252 M CA -0.398 54.965 55.300 0.106 0.000 0.918 252 M CB 2.718 35.364 32.600 0.078 0.000 1.504 252 M HN -0.102 nan 8.290 nan 0.000 0.420 253 I N 2.468 122.953 120.570 -0.141 0.000 2.479 253 I HA -0.282 3.893 4.170 0.008 0.000 0.258 253 I C 2.192 178.221 176.117 -0.146 0.000 1.165 253 I CA 2.156 63.214 61.300 -0.403 0.000 1.422 253 I CB 0.119 37.936 38.000 -0.306 0.000 1.087 253 I HN 0.803 nan 8.210 nan 0.000 0.441 254 S N -0.577 115.108 115.700 -0.026 0.000 2.470 254 S HA 0.111 4.586 4.470 0.008 0.000 0.225 254 S C 1.323 175.959 174.600 0.059 0.000 1.006 254 S CA -0.261 57.945 58.200 0.010 0.000 0.934 254 S CB -0.109 63.088 63.200 -0.005 0.000 0.778 254 S HN 0.193 nan 8.310 nan 0.000 0.517 255 R N 1.566 122.136 120.500 0.117 0.000 2.580 255 R HA 0.474 4.819 4.340 0.008 0.000 0.267 255 R C -0.457 175.896 176.300 0.088 0.000 1.125 255 R CA 0.003 56.151 56.100 0.081 0.000 1.188 255 R CB -0.473 29.859 30.300 0.052 0.000 1.155 255 R HN 0.162 nan 8.270 nan 0.000 0.586 256 T N 3.451 117.987 114.554 -0.030 0.000 3.064 256 T HA 0.255 4.610 4.350 0.008 0.000 0.367 256 T C -2.388 172.191 174.700 -0.202 0.000 1.202 256 T CA -1.213 60.828 62.100 -0.098 0.000 1.133 256 T CB 1.377 70.201 68.868 -0.073 0.000 1.074 256 T HN 0.347 nan 8.240 nan 0.000 0.519 257 P HA 0.228 nan 4.420 nan 0.000 0.267 257 P C -0.560 176.529 177.300 -0.353 0.000 1.209 257 P CA -0.087 62.775 63.100 -0.397 0.000 0.763 257 P CB 1.071 32.441 31.700 -0.550 0.000 0.816 258 E N 1.412 121.416 120.200 -0.326 0.000 2.312 258 E HA 0.518 4.873 4.350 0.008 0.000 0.267 258 E C -0.902 175.530 176.600 -0.280 0.000 0.894 258 E CA -1.294 54.936 56.400 -0.283 0.000 0.773 258 E CB 2.297 31.875 29.700 -0.203 0.000 1.241 258 E HN 0.129 nan 8.360 nan 0.000 0.432 259 V N 1.727 121.497 119.914 -0.239 0.000 2.448 259 V HA 0.370 4.495 4.120 0.008 0.000 0.295 259 V C -0.506 175.642 176.094 0.090 0.000 1.025 259 V CA -0.538 61.713 62.300 -0.082 0.000 0.859 259 V CB 1.856 33.638 31.823 -0.068 0.000 0.988 259 V HN 0.707 nan 8.190 nan 0.000 0.431 260 T N 3.305 117.998 114.554 0.231 0.000 2.792 260 T HA 0.270 4.625 4.350 0.008 0.000 0.280 260 T C -0.537 174.437 174.700 0.456 0.000 0.990 260 T CA -0.288 61.993 62.100 0.302 0.000 0.960 260 T CB 1.195 70.179 68.868 0.193 0.000 0.939 260 T HN 0.720 nan 8.240 nan 0.000 0.439 261 c N 5.364 124.223 118.600 0.432 0.000 2.239 261 c HA 0.652 5.227 4.570 0.008 0.000 0.323 261 c C 0.005 174.314 174.090 0.365 0.000 1.205 261 c CA -0.347 56.194 56.329 0.353 0.000 1.584 261 c CB -1.734 40.921 42.510 0.243 0.000 2.201 261 c HN 0.742 nan 8.230 nan 0.000 0.475 262 V N 6.980 127.147 119.914 0.422 0.000 2.472 262 V HA 0.551 4.676 4.120 0.008 0.000 0.290 262 V C -0.032 176.279 176.094 0.361 0.000 1.037 262 V CA -0.374 62.177 62.300 0.418 0.000 0.908 262 V CB 1.605 33.737 31.823 0.515 0.000 0.985 262 V HN 0.625 nan 8.190 nan 0.000 0.454 263 V N 5.296 125.405 119.914 0.325 0.000 2.540 263 V HA 0.693 4.818 4.120 0.008 0.000 0.302 263 V C -0.107 176.117 176.094 0.216 0.000 1.035 263 V CA -0.480 61.945 62.300 0.208 0.000 0.873 263 V CB 1.787 33.699 31.823 0.148 0.000 0.992 263 V HN 0.797 nan 8.190 nan 0.000 0.428 264 V N 0.235 120.263 119.914 0.190 0.000 3.155 264 V HA 0.761 4.886 4.120 0.008 0.000 0.313 264 V C -0.349 175.825 176.094 0.134 0.000 1.162 264 V CA -1.006 61.411 62.300 0.196 0.000 1.048 264 V CB 1.846 33.824 31.823 0.259 0.000 1.092 264 V HN 0.752 nan 8.190 nan 0.000 0.447 265 D N -0.293 120.180 120.400 0.122 0.000 2.746 265 D HA -0.118 4.527 4.640 0.008 0.000 0.241 265 D C -0.427 175.917 176.300 0.074 0.000 1.140 265 D CA 0.925 54.973 54.000 0.080 0.000 0.707 265 D CB -1.006 39.832 40.800 0.064 0.000 1.034 265 D HN 0.723 nan 8.370 nan 0.000 0.423 266 V N 0.879 120.863 119.914 0.116 0.000 2.293 266 V HA 0.276 4.401 4.120 0.008 0.000 0.275 266 V C 0.847 177.047 176.094 0.177 0.000 1.021 266 V CA -0.617 61.769 62.300 0.142 0.000 0.815 266 V CB 1.829 33.768 31.823 0.194 0.000 1.025 266 V HN 0.162 nan 8.190 nan 0.000 0.448 267 S N 2.229 117.990 115.700 0.102 0.000 2.608 267 S HA 0.179 4.654 4.470 0.008 0.000 0.261 267 S C 1.350 176.087 174.600 0.230 0.000 1.314 267 S CA -0.241 57.998 58.200 0.064 0.000 0.992 267 S CB 0.366 63.555 63.200 -0.018 0.000 0.935 267 S HN 0.851 nan 8.310 nan 0.000 0.564 268 H N 0.515 119.636 119.070 0.085 0.000 2.421 268 H HA -0.060 4.502 4.556 0.010 0.000 0.298 268 H C 1.676 177.063 175.328 0.098 0.000 1.087 268 H CA 0.704 56.836 56.048 0.139 0.000 1.330 268 H CB 0.206 30.017 29.762 0.080 0.000 1.388 268 H HN 0.527 nan 8.280 nan 0.000 0.526 269 E N 0.771 121.074 120.200 0.171 0.000 2.130 269 E HA -0.132 4.223 4.350 0.008 0.000 0.196 269 E C 0.004 176.657 176.600 0.087 0.000 0.998 269 E CA 1.146 57.606 56.400 0.100 0.000 0.806 269 E CB 0.023 29.756 29.700 0.055 0.000 0.738 269 E HN 0.566 nan 8.360 nan 0.000 0.459 270 D N -0.622 119.838 120.400 0.099 0.000 2.586 270 D HA 0.083 4.728 4.640 0.008 0.000 0.254 270 D C -2.096 174.260 176.300 0.093 0.000 1.248 270 D CA -0.962 53.081 54.000 0.072 0.000 0.843 270 D CB 1.595 42.420 40.800 0.042 0.000 1.332 270 D HN 0.038 nan 8.370 nan 0.000 0.523 271 P HA 0.010 nan 4.420 nan 0.000 0.245 271 P C 0.122 177.427 177.300 0.010 0.000 1.212 271 P CA 0.247 63.408 63.100 0.102 0.000 0.774 271 P CB 0.970 32.720 31.700 0.083 0.000 0.999 272 E N 0.149 120.354 120.200 0.008 0.000 2.331 272 E HA 0.381 4.736 4.350 0.008 0.000 0.272 272 E C -0.527 176.061 176.600 -0.021 0.000 1.036 272 E CA -0.533 55.862 56.400 -0.008 0.000 0.864 272 E CB 1.498 31.196 29.700 -0.003 0.000 1.035 272 E HN -0.112 nan 8.360 nan 0.000 0.408 273 V N 2.827 122.724 119.914 -0.029 0.000 2.808 273 V HA 0.308 4.433 4.120 0.008 0.000 0.308 273 V C -0.469 175.564 176.094 -0.101 0.000 1.099 273 V CA -0.969 61.269 62.300 -0.104 0.000 0.920 273 V CB 2.007 33.742 31.823 -0.145 0.000 1.014 273 V HN 0.546 nan 8.190 nan 0.000 0.425 274 K N 2.908 123.203 120.400 -0.175 0.000 2.221 274 K HA 0.722 5.047 4.320 0.008 0.000 0.258 274 K C -1.842 174.630 176.600 -0.214 0.000 0.944 274 K CA -0.512 55.727 56.287 -0.080 0.000 0.823 274 K CB 1.447 33.933 32.500 -0.023 0.000 1.113 274 K HN 0.518 nan 8.250 nan 0.000 0.431 275 F N 2.275 122.246 119.950 0.035 0.000 2.469 275 F HA 0.405 4.937 4.527 0.007 0.000 0.332 275 F C 0.259 176.063 175.800 0.006 0.000 1.103 275 F CA -0.723 57.281 58.000 0.005 0.000 0.979 275 F CB 1.762 40.816 39.000 0.091 0.000 1.137 275 F HN 0.387 nan 8.300 nan 0.000 0.463 276 N N 3.023 121.802 118.700 0.131 0.000 2.352 276 N HA 0.226 4.971 4.740 0.008 0.000 0.291 276 N C -1.796 173.746 175.510 0.052 0.000 1.040 276 N CA -0.508 52.608 53.050 0.110 0.000 0.864 276 N CB 1.995 40.638 38.487 0.259 0.000 1.440 276 N HN 0.527 nan 8.380 nan 0.000 0.483 277 W N 1.817 123.042 121.300 -0.125 0.000 2.606 277 W HA 0.471 5.136 4.660 0.007 0.000 0.332 277 W C -0.637 175.677 176.519 -0.342 0.000 1.052 277 W CA -0.401 56.922 57.345 -0.036 0.000 1.223 277 W CB 0.964 30.403 29.460 -0.036 0.000 1.383 277 W HN 0.361 nan 8.180 nan 0.000 0.524 278 Y N 1.388 121.855 120.300 0.279 0.000 2.442 278 Y HA 0.581 5.136 4.550 0.008 0.000 0.344 278 Y C -0.445 175.530 175.900 0.125 0.000 0.976 278 Y CA -1.642 56.550 58.100 0.153 0.000 1.040 278 Y CB 1.524 40.025 38.460 0.069 0.000 1.228 278 Y HN -0.026 nan 8.280 nan 0.000 0.451 279 V N 3.283 123.275 119.914 0.130 0.000 2.304 279 V HA 0.259 4.384 4.120 0.008 0.000 0.278 279 V C -0.565 175.499 176.094 -0.051 0.000 1.018 279 V CA -0.884 61.374 62.300 -0.070 0.000 0.814 279 V CB 0.907 32.670 31.823 -0.099 0.000 1.021 279 V HN 0.902 nan 8.190 nan 0.000 0.440 280 D N 4.410 124.765 120.400 -0.075 0.000 2.837 280 D HA -0.190 4.455 4.640 0.008 0.000 0.230 280 D C 1.347 177.662 176.300 0.025 0.000 1.152 280 D CA 2.074 56.051 54.000 -0.038 0.000 0.736 280 D CB -1.088 39.677 40.800 -0.057 0.000 1.084 280 D HN 1.262 nan 8.370 nan 0.000 0.429 281 G N -2.133 106.721 108.800 0.090 0.000 2.299 281 G HA2 -0.284 3.681 3.960 0.008 0.000 0.237 281 G HA3 -0.284 3.681 3.960 0.008 0.000 0.237 281 G C 0.400 175.441 174.900 0.235 0.000 1.027 281 G CA 0.588 45.771 45.100 0.138 0.000 0.619 281 G HN 1.275 nan 8.290 nan 0.000 0.513 282 V N 0.037 120.037 119.914 0.145 0.000 2.432 282 V HA 0.710 4.834 4.120 0.008 0.000 0.271 282 V C 0.448 176.569 176.094 0.044 0.000 1.046 282 V CA -0.288 62.077 62.300 0.108 0.000 0.945 282 V CB 1.417 33.271 31.823 0.051 0.000 0.992 282 V HN 0.559 nan 8.190 nan 0.000 0.471 283 E N 4.032 124.191 120.200 -0.069 0.000 2.452 283 E HA 0.365 4.720 4.350 0.008 0.000 0.261 283 E C -0.217 176.297 176.600 -0.143 0.000 0.987 283 E CA -0.250 55.909 56.400 -0.401 0.000 0.926 283 E CB 1.183 30.614 29.700 -0.449 0.000 0.934 283 E HN 0.996 nan 8.360 nan 0.000 0.452 284 V N 1.788 121.627 119.914 -0.124 0.000 3.001 284 V HA 0.416 4.541 4.120 0.008 0.000 0.314 284 V C -0.383 175.703 176.094 -0.014 0.000 1.099 284 V CA -0.750 61.542 62.300 -0.013 0.000 0.989 284 V CB 1.769 33.599 31.823 0.011 0.000 1.040 284 V HN 0.878 nan 8.190 nan 0.000 0.434 285 H N 1.348 120.404 119.070 -0.023 0.000 2.649 285 H HA 0.331 4.892 4.556 0.008 0.000 0.258 285 H C 1.061 176.364 175.328 -0.042 0.000 1.165 285 H CA 0.226 56.266 56.048 -0.013 0.000 1.006 285 H CB 0.414 30.174 29.762 -0.003 0.000 1.743 285 H HN 0.855 nan 8.280 nan 0.000 0.609 286 N N -0.014 118.682 118.700 -0.006 0.000 2.370 286 N HA 0.075 4.820 4.740 0.008 0.000 0.198 286 N C 0.663 176.082 175.510 -0.152 0.000 1.156 286 N CA 0.221 53.240 53.050 -0.053 0.000 0.839 286 N CB 0.422 38.876 38.487 -0.056 0.000 0.989 286 N HN 0.171 nan 8.380 nan 0.000 0.468 287 A N 1.260 123.938 122.820 -0.237 0.000 2.275 287 A HA 0.281 4.606 4.320 0.008 0.000 0.276 287 A C 0.334 177.799 177.584 -0.198 0.000 1.232 287 A CA 0.120 51.937 52.037 -0.367 0.000 0.814 287 A CB 0.346 19.045 19.000 -0.502 0.000 1.145 287 A HN 0.243 nan 8.150 nan 0.000 0.508 288 K N 0.568 120.847 120.400 -0.201 0.000 2.731 288 K HA 0.284 4.609 4.320 0.008 0.000 0.257 288 K C -1.585 174.942 176.600 -0.121 0.000 1.032 288 K CA -0.139 56.075 56.287 -0.122 0.000 0.983 288 K CB 1.634 34.063 32.500 -0.118 0.000 1.248 288 K HN 0.662 nan 8.250 nan 0.000 0.484 289 T N 2.976 117.479 114.554 -0.084 0.000 2.749 289 T HA 0.300 4.655 4.350 0.008 0.000 0.287 289 T C 0.097 174.776 174.700 -0.035 0.000 0.970 289 T CA -0.637 61.405 62.100 -0.098 0.000 0.980 289 T CB 1.232 70.059 68.868 -0.069 0.000 0.924 289 T HN 0.157 nan 8.240 nan 0.000 0.456 290 K N 3.852 124.233 120.400 -0.032 0.000 2.202 290 K HA 0.353 4.678 4.320 0.008 0.000 0.264 290 K C -2.095 174.524 176.600 0.031 0.000 1.010 290 K CA -1.621 54.667 56.287 0.001 0.000 0.940 290 K CB 0.354 32.857 32.500 0.004 0.000 0.983 290 K HN 0.381 nan 8.250 nan 0.000 0.475 291 P HA 0.113 nan 4.420 nan 0.000 0.276 291 P C -0.565 176.749 177.300 0.022 0.000 1.244 291 P CA -0.398 62.716 63.100 0.022 0.000 0.801 291 P CB 0.660 32.363 31.700 0.005 0.000 1.006 292 R N 0.696 121.183 120.500 -0.023 0.000 2.715 292 R HA -0.067 4.278 4.340 0.008 0.000 0.266 292 R C 0.604 176.933 176.300 0.048 0.000 0.981 292 R CA 1.011 57.077 56.100 -0.056 0.000 1.105 292 R CB -0.029 30.038 30.300 -0.389 0.000 0.953 292 R HN 0.607 nan 8.270 nan 0.000 0.432 293 E N 1.166 121.487 120.200 0.202 0.000 2.378 293 E HA 0.059 4.414 4.350 0.008 0.000 0.282 293 E C -1.306 175.536 176.600 0.402 0.000 0.910 293 E CA -0.271 56.281 56.400 0.252 0.000 0.816 293 E CB 1.187 30.985 29.700 0.162 0.000 1.359 293 E HN 0.505 nan 8.360 nan 0.000 0.397 294 E N 2.123 122.577 120.200 0.424 0.000 2.438 294 E HA -0.085 4.270 4.350 0.008 0.000 0.261 294 E C -0.281 176.413 176.600 0.157 0.000 1.103 294 E CA 0.592 57.111 56.400 0.197 0.000 0.959 294 E CB 0.669 30.445 29.700 0.127 0.000 0.958 294 E HN 0.334 nan 8.360 nan 0.000 0.447 295 Q N 2.250 122.105 119.800 0.092 0.000 2.366 295 Q HA 0.191 4.536 4.340 0.008 0.000 0.356 295 Q C -1.105 175.023 176.000 0.214 0.000 0.866 295 Q CA -0.179 55.711 55.803 0.145 0.000 1.109 295 Q CB -0.142 28.658 28.738 0.104 0.000 1.361 295 Q HN 0.810 nan 8.270 nan 0.000 0.404 296 Y N -0.951 119.343 120.300 -0.010 0.000 4.473 296 Y HA -0.461 4.092 4.550 0.005 0.000 0.295 296 Y C 0.784 176.669 175.900 -0.024 0.000 0.991 296 Y CA 1.574 59.667 58.100 -0.011 0.000 2.209 296 Y CB -0.637 37.821 38.460 -0.002 0.000 1.232 296 Y HN 0.547 nan 8.280 nan 0.000 0.504 297 N N -0.195 118.561 118.700 0.092 0.000 2.321 297 N HA 0.187 4.932 4.740 0.008 0.000 0.242 297 N C 0.383 175.862 175.510 -0.051 0.000 1.141 297 N CA 0.598 53.661 53.050 0.022 0.000 0.864 297 N CB 0.035 38.543 38.487 0.035 0.000 1.100 297 N HN 0.413 nan 8.380 nan 0.000 0.510 298 S N -2.403 113.244 115.700 -0.089 0.000 3.476 298 S HA -0.235 4.240 4.470 0.008 0.000 0.309 298 S C 0.041 174.477 174.600 -0.273 0.000 1.222 298 S CA 0.986 59.067 58.200 -0.199 0.000 0.922 298 S CB -3.067 59.988 63.200 -0.242 0.000 1.023 298 S HN 0.907 nan 8.310 nan 0.000 0.591 299 T N -1.838 112.612 114.554 -0.174 0.000 2.907 299 T HA 0.709 5.064 4.350 0.008 0.000 0.292 299 T C -0.508 174.123 174.700 -0.116 0.000 1.043 299 T CA -0.921 61.103 62.100 -0.128 0.000 1.003 299 T CB 1.322 70.178 68.868 -0.021 0.000 1.084 299 T HN 0.323 nan 8.240 nan 0.000 0.483 300 Y N 0.476 120.852 120.300 0.127 0.000 2.376 300 Y HA 0.631 5.183 4.550 0.004 0.000 0.325 300 Y C 0.980 176.950 175.900 0.117 0.000 1.199 300 Y CA -1.101 57.075 58.100 0.125 0.000 1.206 300 Y CB 1.548 40.082 38.460 0.123 0.000 1.229 300 Y HN 0.587 nan 8.280 nan 0.000 0.480 301 R N 1.901 122.603 120.500 0.337 0.000 2.476 301 R HA 0.648 4.993 4.340 0.008 0.000 0.305 301 R C -2.280 174.157 176.300 0.227 0.000 0.965 301 R CA -0.519 55.727 56.100 0.243 0.000 0.867 301 R CB 1.127 31.545 30.300 0.197 0.000 1.176 301 R HN 0.535 nan 8.270 nan 0.000 0.447 302 V N 4.486 124.543 119.914 0.239 0.000 2.555 302 V HA 0.576 4.701 4.120 0.008 0.000 0.302 302 V C -0.562 175.715 176.094 0.304 0.000 1.038 302 V CA -0.812 61.645 62.300 0.262 0.000 0.887 302 V CB 1.971 33.987 31.823 0.321 0.000 0.991 302 V HN 0.475 nan 8.190 nan 0.000 0.434 303 V N 2.534 122.562 119.914 0.190 0.000 2.638 303 V HA 0.627 4.752 4.120 0.008 0.000 0.306 303 V C -0.273 175.755 176.094 -0.109 0.000 1.052 303 V CA -0.311 62.051 62.300 0.102 0.000 0.885 303 V CB 2.119 33.994 31.823 0.086 0.000 0.999 303 V HN 0.892 nan 8.190 nan 0.000 0.424 304 S N 3.198 118.743 115.700 -0.258 0.000 2.500 304 S HA 0.829 5.304 4.470 0.008 0.000 0.301 304 S C -1.034 173.542 174.600 -0.039 0.000 1.092 304 S CA -0.437 57.562 58.200 -0.335 0.000 1.030 304 S CB 1.712 64.395 63.200 -0.861 0.000 1.031 304 S HN 0.498 nan 8.310 nan 0.000 0.483 305 V N 5.107 124.944 119.914 -0.128 0.000 2.495 305 V HA 0.600 4.725 4.120 0.008 0.000 0.298 305 V C -0.762 175.093 176.094 -0.398 0.000 1.031 305 V CA -0.748 61.446 62.300 -0.176 0.000 0.871 305 V CB 1.434 33.173 31.823 -0.139 0.000 0.988 305 V HN 0.786 nan 8.190 nan 0.000 0.432 306 L N 5.568 126.453 121.223 -0.563 0.000 2.343 306 L HA 0.662 5.007 4.340 0.008 0.000 0.278 306 L C 0.467 177.081 176.870 -0.428 0.000 0.996 306 L CA 0.131 54.532 54.840 -0.732 0.000 0.831 306 L CB 1.966 43.182 42.059 -1.404 0.000 1.232 306 L HN 0.839 nan 8.230 nan 0.000 0.413 307 T N 2.594 116.966 114.554 -0.303 0.000 2.869 307 T HA 0.565 4.920 4.350 0.008 0.000 0.295 307 T C 0.095 174.694 174.700 -0.169 0.000 0.987 307 T CA -0.328 61.640 62.100 -0.220 0.000 1.109 307 T CB 1.021 69.796 68.868 -0.154 0.000 0.932 307 T HN 0.696 nan 8.240 nan 0.000 0.518 308 V N 2.149 121.953 119.914 -0.182 0.000 2.815 308 V HA 0.674 4.799 4.120 0.008 0.000 0.314 308 V C -0.278 175.795 176.094 -0.034 0.000 1.064 308 V CA -1.478 60.788 62.300 -0.056 0.000 0.952 308 V CB 1.330 33.050 31.823 -0.172 0.000 1.020 308 V HN 0.943 nan 8.190 nan 0.000 0.439 309 L N 3.330 124.620 121.223 0.110 0.000 2.331 309 L HA 0.430 4.775 4.340 0.008 0.000 0.278 309 L C 1.505 178.489 176.870 0.190 0.000 1.106 309 L CA -0.492 54.439 54.840 0.151 0.000 0.824 309 L CB 0.282 42.444 42.059 0.171 0.000 1.142 309 L HN 0.837 nan 8.230 nan 0.000 0.443 310 H N 0.805 119.939 119.070 0.107 0.000 2.325 310 H HA -0.206 4.355 4.556 0.008 0.000 0.293 310 H C 1.822 177.270 175.328 0.199 0.000 1.106 310 H CA 1.830 57.959 56.048 0.135 0.000 1.247 310 H CB -0.007 29.811 29.762 0.094 0.000 1.359 310 H HN 0.557 nan 8.280 nan 0.000 0.488 311 Q N 0.287 120.266 119.800 0.298 0.000 2.172 311 Q HA -0.096 4.249 4.340 0.008 0.000 0.200 311 Q C 1.705 177.822 176.000 0.195 0.000 0.964 311 Q CA 0.963 56.893 55.803 0.211 0.000 0.855 311 Q CB -0.103 28.720 28.738 0.142 0.000 0.918 311 Q HN 0.539 nan 8.270 nan 0.000 0.444 312 D N -0.167 120.365 120.400 0.219 0.000 2.116 312 D HA -0.193 4.452 4.640 0.008 0.000 0.193 312 D C 1.428 177.880 176.300 0.252 0.000 0.998 312 D CA 0.780 54.904 54.000 0.207 0.000 0.836 312 D CB -0.358 40.598 40.800 0.260 0.000 0.951 312 D HN 0.366 nan 8.370 nan 0.000 0.449 313 W N 1.329 122.736 121.300 0.179 0.000 2.354 313 W HA -0.116 4.549 4.660 0.009 0.000 0.315 313 W C 1.722 178.302 176.519 0.100 0.000 1.206 313 W CA 0.805 58.249 57.345 0.165 0.000 1.290 313 W CB -0.514 28.989 29.460 0.073 0.000 1.152 313 W HN -0.022 nan 8.180 nan 0.000 0.489 314 L N 0.681 122.035 121.223 0.218 0.000 2.353 314 L HA -0.192 4.153 4.340 0.008 0.000 0.220 314 L C 1.344 178.210 176.870 -0.007 0.000 1.133 314 L CA 1.189 56.081 54.840 0.086 0.000 0.798 314 L CB -0.930 41.221 42.059 0.153 0.000 0.922 314 L HN 0.087 nan 8.230 nan 0.000 0.445 315 N N -0.628 118.075 118.700 0.004 0.000 2.270 315 N HA 0.084 4.829 4.740 0.008 0.000 0.198 315 N C 1.215 176.689 175.510 -0.060 0.000 1.117 315 N CA 0.452 53.495 53.050 -0.011 0.000 0.845 315 N CB 0.657 39.159 38.487 0.025 0.000 0.980 315 N HN 0.372 nan 8.380 nan 0.000 0.486 316 G N 1.132 109.845 108.800 -0.145 0.000 2.195 316 G HA2 -0.287 3.678 3.960 0.008 0.000 0.246 316 G HA3 -0.287 3.678 3.960 0.008 0.000 0.246 316 G C 0.156 174.967 174.900 -0.148 0.000 0.984 316 G CA -0.236 44.764 45.100 -0.165 0.000 0.633 316 G HN 0.188 nan 8.290 nan 0.000 0.525 317 K N 1.771 122.103 120.400 -0.113 0.000 2.561 317 K HA 0.322 4.647 4.320 0.008 0.000 0.280 317 K C 0.628 177.112 176.600 -0.193 0.000 0.975 317 K CA 0.770 56.964 56.287 -0.156 0.000 1.024 317 K CB 0.260 32.648 32.500 -0.186 0.000 0.883 317 K HN 0.542 nan 8.250 nan 0.000 0.496 318 E N 2.526 122.604 120.200 -0.203 0.000 2.179 318 E HA 0.184 4.539 4.350 0.008 0.000 0.275 318 E C -0.952 175.560 176.600 -0.147 0.000 0.945 318 E CA -0.729 55.624 56.400 -0.078 0.000 0.792 318 E CB 1.021 30.708 29.700 -0.022 0.000 1.125 318 E HN 0.330 nan 8.360 nan 0.000 0.397 319 Y N 1.547 121.956 120.300 0.182 0.000 2.331 319 Y HA 0.285 4.840 4.550 0.009 0.000 0.338 319 Y C 0.339 176.382 175.900 0.238 0.000 0.976 319 Y CA -0.666 57.606 58.100 0.287 0.000 1.137 319 Y CB 1.291 39.995 38.460 0.406 0.000 1.172 319 Y HN 0.239 nan 8.280 nan 0.000 0.478 320 K N 3.096 123.699 120.400 0.338 0.000 2.244 320 K HA 0.588 4.913 4.320 0.008 0.000 0.260 320 K C -1.444 175.158 176.600 0.004 0.000 0.951 320 K CA -0.586 55.790 56.287 0.148 0.000 0.826 320 K CB 1.314 33.858 32.500 0.072 0.000 1.108 320 K HN 0.837 nan 8.250 nan 0.000 0.433 321 c N 5.475 123.922 118.600 -0.257 0.000 2.281 321 c HA 0.433 5.008 4.570 0.008 0.000 0.323 321 c C -0.538 173.380 174.090 -0.286 0.000 1.270 321 c CA -0.675 55.302 56.329 -0.587 0.000 1.559 321 c CB -0.297 41.773 42.510 -0.733 0.000 2.239 321 c HN 0.913 nan 8.230 nan 0.000 0.488 322 K N 5.281 125.564 120.400 -0.195 0.000 2.240 322 K HA 0.679 5.003 4.320 0.008 0.000 0.271 322 K C -1.229 175.263 176.600 -0.181 0.000 1.018 322 K CA -0.393 55.814 56.287 -0.134 0.000 0.874 322 K CB 1.144 33.628 32.500 -0.026 0.000 1.098 322 K HN 0.615 nan 8.250 nan 0.000 0.458 323 V N 3.237 123.004 119.914 -0.244 0.000 2.448 323 V HA 0.334 4.459 4.120 0.008 0.000 0.295 323 V C -0.706 175.225 176.094 -0.272 0.000 1.025 323 V CA -0.690 61.373 62.300 -0.395 0.000 0.859 323 V CB 1.795 33.355 31.823 -0.437 0.000 0.988 323 V HN 0.810 nan 8.190 nan 0.000 0.431 324 S N 4.877 120.419 115.700 -0.263 0.000 2.473 324 S HA 0.544 5.019 4.470 0.008 0.000 0.307 324 S C -0.549 173.963 174.600 -0.147 0.000 1.094 324 S CA -0.760 57.345 58.200 -0.158 0.000 1.070 324 S CB 1.304 64.445 63.200 -0.097 0.000 1.019 324 S HN 0.822 nan 8.310 nan 0.000 0.480 325 N N 1.588 120.225 118.700 -0.104 0.000 2.310 325 N HA 0.169 4.914 4.740 0.008 0.000 0.292 325 N C -0.462 175.022 175.510 -0.043 0.000 1.049 325 N CA -0.566 52.440 53.050 -0.072 0.000 0.849 325 N CB 1.125 39.571 38.487 -0.069 0.000 1.532 325 N HN 0.250 nan 8.380 nan 0.000 0.479 326 K N 1.908 122.293 120.400 -0.025 0.000 2.795 326 K HA 0.047 4.372 4.320 0.008 0.000 0.223 326 K C 0.168 176.763 176.600 -0.008 0.000 0.965 326 K CA 0.210 56.489 56.287 -0.013 0.000 1.092 326 K CB -0.417 32.081 32.500 -0.003 0.000 0.900 326 K HN 0.568 nan 8.250 nan 0.000 0.483 327 A N 0.270 123.082 122.820 -0.014 0.000 2.524 327 A HA 0.231 4.556 4.320 0.008 0.000 0.267 327 A C -0.778 176.794 177.584 -0.020 0.000 0.881 327 A CA -0.430 51.601 52.037 -0.010 0.000 1.077 327 A CB 0.424 19.425 19.000 0.001 0.000 1.220 327 A HN 0.129 nan 8.150 nan 0.000 0.488 328 L N 0.964 122.169 121.223 -0.030 0.000 2.385 328 L HA 0.584 4.929 4.340 0.008 0.000 0.273 328 L C -1.155 175.693 176.870 -0.037 0.000 0.990 328 L CA -1.562 53.254 54.840 -0.039 0.000 0.821 328 L CB 1.714 43.739 42.059 -0.057 0.000 1.279 328 L HN 0.099 nan 8.230 nan 0.000 0.412 329 P HA -0.079 nan 4.420 nan 0.000 0.216 329 P C -0.182 177.096 177.300 -0.036 0.000 1.154 329 P CA 1.067 64.148 63.100 -0.031 0.000 0.865 329 P CB 0.517 32.199 31.700 -0.030 0.000 0.789 330 A N -1.035 121.758 122.820 -0.046 0.000 2.572 330 A HA 0.651 4.976 4.320 0.008 0.000 0.295 330 A C -2.995 174.549 177.584 -0.067 0.000 1.072 330 A CA -1.632 50.374 52.037 -0.052 0.000 0.691 330 A CB 0.681 19.650 19.000 -0.051 0.000 1.291 330 A HN -0.144 nan 8.150 nan 0.000 0.404 331 P HA 0.336 nan 4.420 nan 0.000 0.269 331 P C -0.761 176.474 177.300 -0.109 0.000 1.209 331 P CA 0.174 63.217 63.100 -0.095 0.000 0.776 331 P CB 0.376 32.023 31.700 -0.088 0.000 0.876 332 I N 2.315 122.806 120.570 -0.132 0.000 2.385 332 I HA 0.229 4.404 4.170 0.008 0.000 0.294 332 I C 0.692 176.717 176.117 -0.152 0.000 0.988 332 I CA -0.184 61.033 61.300 -0.139 0.000 1.265 332 I CB 0.872 38.779 38.000 -0.155 0.000 1.388 332 I HN 0.280 nan 8.210 nan 0.000 0.480 333 E N 6.183 126.299 120.200 -0.141 0.000 2.288 333 E HA 0.556 4.911 4.350 0.008 0.000 0.268 333 E C -1.159 175.364 176.600 -0.128 0.000 0.885 333 E CA -1.123 55.190 56.400 -0.146 0.000 0.767 333 E CB 2.619 32.227 29.700 -0.153 0.000 1.220 333 E HN 0.276 nan 8.360 nan 0.000 0.427 334 K N 1.117 121.444 120.400 -0.121 0.000 2.477 334 K HA 0.590 4.915 4.320 0.008 0.000 0.255 334 K C -1.190 175.386 176.600 -0.041 0.000 0.952 334 K CA -0.721 55.514 56.287 -0.086 0.000 0.826 334 K CB 2.420 34.861 32.500 -0.099 0.000 1.331 334 K HN 0.543 nan 8.250 nan 0.000 0.437 335 T N 1.492 116.047 114.554 0.003 0.000 3.071 335 T HA 0.571 4.926 4.350 0.008 0.000 0.311 335 T C -0.491 174.271 174.700 0.103 0.000 1.042 335 T CA -0.729 61.410 62.100 0.065 0.000 1.028 335 T CB 0.803 69.693 68.868 0.036 0.000 1.068 335 T HN 0.479 nan 8.240 nan 0.000 0.451 336 I N 0.102 120.791 120.570 0.197 0.000 2.892 336 I HA 0.976 5.151 4.170 0.008 0.000 0.306 336 I C -0.031 176.241 176.117 0.259 0.000 1.078 336 I CA -1.059 60.372 61.300 0.218 0.000 1.032 336 I CB 2.149 40.310 38.000 0.269 0.000 1.229 336 I HN 0.777 nan 8.210 nan 0.000 0.435 337 S N 1.249 117.015 115.700 0.110 0.000 2.661 337 S HA 0.539 5.014 4.470 0.008 0.000 0.268 337 S C -1.141 173.198 174.600 -0.435 0.000 1.162 337 S CA -1.165 56.901 58.200 -0.223 0.000 0.817 337 S CB 1.009 64.117 63.200 -0.153 0.000 1.141 337 S HN 0.908 nan 8.310 nan 0.000 0.477 338 K N 0.774 120.670 120.400 -0.840 0.000 2.298 338 K HA 0.576 4.901 4.320 0.008 0.000 0.280 338 K C 0.406 176.887 176.600 -0.199 0.000 1.032 338 K CA -0.151 55.823 56.287 -0.521 0.000 0.958 338 K CB 0.620 32.710 32.500 -0.684 0.000 0.978 338 K HN 0.901 nan 8.250 nan 0.000 0.472 339 A N 4.444 127.222 122.820 -0.071 0.000 2.580 339 A HA -0.049 4.276 4.320 0.008 0.000 0.244 339 A C -0.459 177.176 177.584 0.085 0.000 1.045 339 A CA 0.454 52.499 52.037 0.014 0.000 0.761 339 A CB -0.140 18.857 19.000 -0.005 0.000 0.962 339 A HN 0.762 nan 8.150 nan 0.000 0.512 340 K N 1.630 122.090 120.400 0.100 0.000 2.412 340 K HA 0.474 4.799 4.320 0.008 0.000 0.281 340 K C 0.809 177.540 176.600 0.218 0.000 1.027 340 K CA 0.990 57.340 56.287 0.105 0.000 0.989 340 K CB 0.755 33.285 32.500 0.049 0.000 0.935 340 K HN 1.022 nan 8.250 nan 0.000 0.475 341 G N 1.309 110.227 108.800 0.198 0.000 2.364 341 G HA2 0.211 4.176 3.960 0.008 0.000 0.286 341 G HA3 0.211 4.176 3.960 0.008 0.000 0.286 341 G C -1.879 173.062 174.900 0.069 0.000 1.241 341 G CA -0.577 44.583 45.100 0.100 0.000 0.887 341 G HN 0.379 nan 8.290 nan 0.000 0.484 342 Q N 0.618 120.416 119.800 -0.004 0.000 2.275 342 Q HA 0.607 4.952 4.340 0.008 0.000 0.266 342 Q C -2.701 173.393 176.000 0.156 0.000 1.002 342 Q CA -1.568 54.266 55.803 0.051 0.000 0.761 342 Q CB 2.251 30.978 28.738 -0.018 0.000 1.255 342 Q HN 0.343 nan 8.270 nan 0.000 0.446 343 P HA 0.034 nan 4.420 nan 0.000 0.264 343 P C -1.022 176.427 177.300 0.249 0.000 1.179 343 P CA 0.252 63.523 63.100 0.285 0.000 0.763 343 P CB 0.540 32.351 31.700 0.184 0.000 0.806 344 R N 2.126 122.823 120.500 0.329 0.000 2.575 344 R HA 0.267 4.612 4.340 0.008 0.000 0.293 344 R C -0.191 176.258 176.300 0.247 0.000 0.983 344 R CA -0.828 55.415 56.100 0.237 0.000 0.887 344 R CB 1.696 32.128 30.300 0.220 0.000 1.184 344 R HN 0.540 nan 8.270 nan 0.000 0.445 345 E N 4.992 125.296 120.200 0.174 0.000 2.344 345 E HA 0.125 4.480 4.350 0.008 0.000 0.270 345 E C -1.891 174.757 176.600 0.079 0.000 1.021 345 E CA -1.521 54.963 56.400 0.139 0.000 0.887 345 E CB 0.783 30.546 29.700 0.106 0.000 0.997 345 E HN 0.161 nan 8.360 nan 0.000 0.429 346 P HA 0.037 nan 4.420 nan 0.000 0.280 346 P C -1.231 175.990 177.300 -0.132 0.000 1.244 346 P CA -0.051 63.011 63.100 -0.063 0.000 0.784 346 P CB 0.819 32.311 31.700 -0.347 0.000 0.913 347 Q N 1.286 120.990 119.800 -0.160 0.000 2.274 347 Q HA 0.386 4.731 4.340 0.008 0.000 0.256 347 Q C -0.560 175.083 176.000 -0.595 0.000 0.927 347 Q CA -0.636 54.932 55.803 -0.391 0.000 0.939 347 Q CB 1.333 29.843 28.738 -0.378 0.000 1.201 347 Q HN 0.246 nan 8.270 nan 0.000 0.426 348 V N 4.697 124.227 119.914 -0.640 0.000 2.284 348 V HA 0.283 4.408 4.120 0.008 0.000 0.274 348 V C -1.192 174.656 176.094 -0.411 0.000 1.023 348 V CA -0.692 61.315 62.300 -0.489 0.000 0.808 348 V CB -0.283 31.344 31.823 -0.327 0.000 1.035 348 V HN 0.603 nan 8.190 nan 0.000 0.445 349 Y N 1.853 122.120 120.300 -0.056 0.000 2.457 349 Y HA 0.720 5.275 4.550 0.008 0.000 0.333 349 Y C 0.889 176.790 175.900 0.001 0.000 1.119 349 Y CA -1.250 56.839 58.100 -0.018 0.000 1.143 349 Y CB 1.727 40.188 38.460 0.002 0.000 1.230 349 Y HN 0.593 nan 8.280 nan 0.000 0.469 350 T N 0.704 115.384 114.554 0.211 0.000 2.918 350 T HA 0.859 5.214 4.350 0.008 0.000 0.286 350 T C -0.901 173.916 174.700 0.194 0.000 1.026 350 T CA -0.912 61.299 62.100 0.185 0.000 1.031 350 T CB 1.146 70.121 68.868 0.178 0.000 1.046 350 T HN 0.497 nan 8.240 nan 0.000 0.479 351 L N 2.715 124.056 121.223 0.196 0.000 2.409 351 L HA 0.539 4.884 4.340 0.008 0.000 0.272 351 L C -2.450 174.458 176.870 0.064 0.000 0.980 351 L CA -2.434 52.488 54.840 0.136 0.000 0.826 351 L CB 2.635 44.778 42.059 0.140 0.000 1.268 351 L HN 0.491 nan 8.230 nan 0.000 0.407 352 P HA 0.262 nan 4.420 nan 0.000 0.276 352 P C -2.620 174.563 177.300 -0.194 0.000 1.244 352 P CA -1.458 61.588 63.100 -0.090 0.000 0.801 352 P CB 0.273 32.074 31.700 0.168 0.000 1.006 353 P HA -0.004 nan 4.420 nan 0.000 0.270 353 P C 0.089 177.293 177.300 -0.159 0.000 1.223 353 P CA 0.080 62.982 63.100 -0.329 0.000 0.785 353 P CB 0.376 31.764 31.700 -0.520 0.000 0.923 354 S N 0.480 116.110 115.700 -0.116 0.000 2.548 354 S HA 0.075 4.550 4.470 0.008 0.000 0.277 354 S C 1.743 176.319 174.600 -0.040 0.000 1.315 354 S CA -0.649 57.516 58.200 -0.058 0.000 1.050 354 S CB 0.172 63.341 63.200 -0.052 0.000 0.918 354 S HN 0.487 nan 8.310 nan 0.000 0.497 355 R N 3.533 124.030 120.500 -0.005 0.000 2.170 355 R HA -0.119 4.226 4.340 0.008 0.000 0.242 355 R C 1.027 177.328 176.300 0.002 0.000 1.145 355 R CA 1.589 57.698 56.100 0.015 0.000 0.984 355 R CB -0.464 29.853 30.300 0.027 0.000 0.869 355 R HN 0.601 nan 8.270 nan 0.000 0.455 356 E N 1.508 121.702 120.200 -0.011 0.000 2.072 356 E HA -0.216 4.139 4.350 0.008 0.000 0.191 356 E C 1.785 178.371 176.600 -0.023 0.000 0.985 356 E CA 1.320 57.712 56.400 -0.014 0.000 0.801 356 E CB -0.230 29.459 29.700 -0.018 0.000 0.750 356 E HN 0.628 nan 8.360 nan 0.000 0.452 357 E N 0.492 120.667 120.200 -0.040 0.000 2.401 357 E HA -0.105 4.250 4.350 0.008 0.000 0.199 357 E C 0.641 177.214 176.600 -0.045 0.000 1.023 357 E CA 0.159 56.527 56.400 -0.054 0.000 0.859 357 E CB 0.074 29.722 29.700 -0.086 0.000 0.780 357 E HN 0.044 nan 8.360 nan 0.000 0.523 358 M N 1.434 121.019 119.600 -0.026 0.000 3.731 358 M HA -0.004 4.481 4.480 0.008 0.000 0.176 358 M C -0.055 176.249 176.300 0.007 0.000 1.554 358 M CA 0.870 56.171 55.300 0.002 0.000 1.718 358 M CB -0.524 32.097 32.600 0.034 0.000 1.246 358 M HN -0.005 nan 8.290 nan 0.000 0.486 359 T N -2.350 112.201 114.554 -0.005 0.000 3.252 359 T HA 0.144 4.499 4.350 0.008 0.000 0.295 359 T C 0.392 175.088 174.700 -0.006 0.000 0.897 359 T CA -0.281 61.818 62.100 -0.002 0.000 0.905 359 T CB 1.265 70.130 68.868 -0.005 0.000 1.202 359 T HN 0.401 nan 8.240 nan 0.000 0.592 360 K N 1.212 121.604 120.400 -0.014 0.000 2.258 360 K HA 0.444 4.769 4.320 0.008 0.000 0.236 360 K C 0.236 176.829 176.600 -0.011 0.000 1.008 360 K CA -0.708 55.569 56.287 -0.017 0.000 0.869 360 K CB 0.909 33.391 32.500 -0.030 0.000 1.171 360 K HN -0.275 nan 8.250 nan 0.000 0.447 361 N N 1.409 120.103 118.700 -0.010 0.000 2.521 361 N HA -0.035 4.710 4.740 0.008 0.000 0.188 361 N C -0.644 174.860 175.510 -0.010 0.000 1.146 361 N CA 0.682 53.730 53.050 -0.003 0.000 0.893 361 N CB 0.248 38.734 38.487 -0.002 0.000 0.975 361 N HN 0.443 nan 8.380 nan 0.000 0.451 362 Q N -0.240 119.542 119.800 -0.030 0.000 2.345 362 Q HA 0.538 4.883 4.340 0.008 0.000 0.275 362 Q C -1.216 174.731 176.000 -0.088 0.000 1.063 362 Q CA -0.604 55.166 55.803 -0.054 0.000 0.819 362 Q CB 3.093 31.795 28.738 -0.059 0.000 1.356 362 Q HN -0.176 nan 8.270 nan 0.000 0.418 363 V N 0.487 120.320 119.914 -0.136 0.000 3.155 363 V HA 0.680 4.805 4.120 0.008 0.000 0.313 363 V C -0.836 175.087 176.094 -0.285 0.000 1.162 363 V CA -0.778 61.396 62.300 -0.210 0.000 1.048 363 V CB 2.290 33.953 31.823 -0.266 0.000 1.092 363 V HN 0.897 nan 8.190 nan 0.000 0.447 364 S N 1.352 116.854 115.700 -0.330 0.000 2.647 364 S HA 0.773 5.248 4.470 0.008 0.000 0.300 364 S C -1.320 173.031 174.600 -0.415 0.000 1.129 364 S CA -0.599 57.392 58.200 -0.348 0.000 1.029 364 S CB 1.246 64.307 63.200 -0.231 0.000 1.007 364 S HN 0.384 nan 8.310 nan 0.000 0.484 365 L N 2.993 123.907 121.223 -0.514 0.000 2.275 365 L HA 0.546 4.891 4.340 0.008 0.000 0.288 365 L C 0.515 177.273 176.870 -0.185 0.000 1.046 365 L CA 0.310 54.887 54.840 -0.437 0.000 0.805 365 L CB 1.424 43.144 42.059 -0.564 0.000 1.193 365 L HN 0.793 nan 8.230 nan 0.000 0.426 366 T N 1.719 116.317 114.554 0.074 0.000 2.859 366 T HA 0.339 4.694 4.350 0.008 0.000 0.281 366 T C -0.764 174.209 174.700 0.456 0.000 1.005 366 T CA -0.325 61.947 62.100 0.287 0.000 1.025 366 T CB 1.177 70.173 68.868 0.213 0.000 0.977 366 T HN 0.630 nan 8.240 nan 0.000 0.458 367 c N 5.264 124.162 118.600 0.496 0.000 2.301 367 c HA 0.738 5.313 4.570 0.008 0.000 0.323 367 c C -0.571 173.592 174.090 0.122 0.000 1.265 367 c CA -0.928 55.513 56.329 0.187 0.000 1.503 367 c CB -0.984 41.428 42.510 -0.162 0.000 2.195 367 c HN 0.811 nan 8.230 nan 0.000 0.477 368 L N 7.937 129.188 121.223 0.046 0.000 2.272 368 L HA 0.751 5.096 4.340 0.008 0.000 0.289 368 L C -0.722 176.047 176.870 -0.168 0.000 1.032 368 L CA 0.153 54.921 54.840 -0.120 0.000 0.810 368 L CB 1.450 43.498 42.059 -0.018 0.000 1.205 368 L HN 0.521 nan 8.230 nan 0.000 0.422 369 V N 6.132 125.940 119.914 -0.176 0.000 2.376 369 V HA 0.564 4.689 4.120 0.008 0.000 0.287 369 V C -0.127 176.041 176.094 0.123 0.000 1.015 369 V CA -0.691 61.519 62.300 -0.150 0.000 0.834 369 V CB 0.968 32.626 31.823 -0.275 0.000 1.001 369 V HN 0.876 nan 8.190 nan 0.000 0.428 370 K N 2.231 122.704 120.400 0.123 0.000 2.372 370 K HA 0.821 5.146 4.320 0.008 0.000 0.251 370 K C 0.704 177.477 176.600 0.287 0.000 1.055 370 K CA -0.280 56.176 56.287 0.283 0.000 0.879 370 K CB 1.886 34.456 32.500 0.116 0.000 1.384 370 K HN 1.010 nan 8.250 nan 0.000 0.465 371 G N 0.642 109.558 108.800 0.193 0.000 2.233 371 G HA2 -0.278 3.687 3.960 0.008 0.000 0.270 371 G HA3 -0.278 3.687 3.960 0.008 0.000 0.270 371 G C -0.343 174.667 174.900 0.183 0.000 1.011 371 G CA 1.068 46.246 45.100 0.131 0.000 0.762 371 G HN 0.607 nan 8.290 nan 0.000 0.511 372 F N -1.640 118.340 119.950 0.051 0.000 2.470 372 F HA 0.878 5.409 4.527 0.008 0.000 0.329 372 F C -0.379 175.559 175.800 0.230 0.000 1.072 372 F CA -3.190 54.799 58.000 -0.018 0.000 0.989 372 F CB 1.269 40.029 39.000 -0.399 0.000 1.193 372 F HN 0.114 nan 8.300 nan 0.000 0.481 373 Y N 2.825 123.288 120.300 0.271 0.000 2.480 373 Y HA 0.489 5.044 4.550 0.009 0.000 0.329 373 Y C -2.845 173.323 175.900 0.447 0.000 1.127 373 Y CA -2.225 56.066 58.100 0.318 0.000 1.037 373 Y CB 2.507 41.090 38.460 0.204 0.000 1.320 373 Y HN 0.533 nan 8.280 nan 0.000 0.446 374 P HA 0.107 nan 4.420 nan 0.000 0.297 374 P C 0.183 177.346 177.300 -0.228 0.000 1.303 374 P CA 0.138 62.847 63.100 -0.651 0.000 0.753 374 P CB 0.893 32.314 31.700 -0.466 0.000 1.281 375 S N -2.659 112.673 115.700 -0.613 0.000 2.522 375 S HA -0.024 4.451 4.470 0.008 0.000 0.227 375 S C 0.470 174.992 174.600 -0.130 0.000 0.986 375 S CA 0.117 57.887 58.200 -0.716 0.000 0.929 375 S CB -0.945 61.219 63.200 -1.728 0.000 0.769 375 S HN 0.314 nan 8.310 nan 0.000 0.529 376 D N 1.958 122.332 120.400 -0.043 0.000 2.412 376 D HA 0.350 4.995 4.640 0.008 0.000 0.257 376 D C -0.198 176.175 176.300 0.121 0.000 1.217 376 D CA 0.577 54.594 54.000 0.028 0.000 0.897 376 D CB 0.668 41.495 40.800 0.045 0.000 1.132 376 D HN 0.439 nan 8.370 nan 0.000 0.493 377 I N -0.118 120.485 120.570 0.054 0.000 3.263 377 I HA 0.600 4.775 4.170 0.008 0.000 0.314 377 I C -1.877 174.212 176.117 -0.046 0.000 1.269 377 I CA -0.784 60.520 61.300 0.007 0.000 0.942 377 I CB 2.050 39.954 38.000 -0.161 0.000 1.305 377 I HN 0.368 nan 8.210 nan 0.000 0.474 378 A N 3.518 126.286 122.820 -0.086 0.000 2.488 378 A HA 0.743 5.068 4.320 0.008 0.000 0.295 378 A C -1.952 175.558 177.584 -0.124 0.000 1.045 378 A CA -0.410 51.586 52.037 -0.067 0.000 0.703 378 A CB 1.588 20.570 19.000 -0.031 0.000 1.271 378 A HN 0.394 nan 8.150 nan 0.000 0.400 379 V N 1.438 121.290 119.914 -0.104 0.000 2.823 379 V HA 0.783 4.908 4.120 0.008 0.000 0.312 379 V C -0.226 175.750 176.094 -0.196 0.000 1.072 379 V CA -0.486 61.696 62.300 -0.197 0.000 0.937 379 V CB 1.953 33.659 31.823 -0.196 0.000 1.013 379 V HN 1.009 nan 8.190 nan 0.000 0.430 380 E N 1.348 121.329 120.200 -0.364 0.000 2.390 380 E HA 0.454 4.809 4.350 0.008 0.000 0.280 380 E C -2.113 174.204 176.600 -0.472 0.000 0.992 380 E CA -0.628 55.548 56.400 -0.373 0.000 0.790 380 E CB 2.468 32.102 29.700 -0.111 0.000 1.248 380 E HN 0.598 nan 8.360 nan 0.000 0.447 381 W N 1.638 122.669 121.300 -0.448 0.000 2.666 381 W HA 0.426 5.091 4.660 0.008 0.000 0.334 381 W C -0.410 176.098 176.519 -0.019 0.000 1.051 381 W CA -0.314 56.910 57.345 -0.202 0.000 1.224 381 W CB 1.576 30.907 29.460 -0.215 0.000 1.405 381 W HN 0.385 nan 8.180 nan 0.000 0.513 382 E N 0.557 120.946 120.200 0.315 0.000 2.372 382 E HA 0.628 4.983 4.350 0.008 0.000 0.279 382 E C -1.594 175.124 176.600 0.197 0.000 0.946 382 E CA -1.128 55.409 56.400 0.228 0.000 0.769 382 E CB 2.015 31.799 29.700 0.140 0.000 1.230 382 E HN 0.083 nan 8.360 nan 0.000 0.442 383 S N 2.229 117.988 115.700 0.098 0.000 2.561 383 S HA 0.372 4.847 4.470 0.008 0.000 0.303 383 S C -0.715 173.840 174.600 -0.076 0.000 1.110 383 S CA -0.540 57.600 58.200 -0.099 0.000 1.034 383 S CB 0.224 63.158 63.200 -0.444 0.000 1.010 383 S HN 0.642 nan 8.310 nan 0.000 0.482 384 N N 3.150 121.805 118.700 -0.076 0.000 2.708 384 N HA -0.179 4.566 4.740 0.008 0.000 0.255 384 N C 0.927 176.432 175.510 -0.009 0.000 1.046 384 N CA 1.294 54.316 53.050 -0.046 0.000 0.715 384 N CB -1.528 36.921 38.487 -0.063 0.000 0.895 384 N HN 1.320 nan 8.380 nan 0.000 0.545 385 G N -0.689 108.117 108.800 0.010 0.000 2.746 385 G HA2 -0.412 3.553 3.960 0.008 0.000 0.236 385 G HA3 -0.412 3.553 3.960 0.008 0.000 0.236 385 G C 0.135 175.060 174.900 0.041 0.000 1.172 385 G CA 0.961 46.077 45.100 0.025 0.000 0.736 385 G HN 0.529 nan 8.290 nan 0.000 0.519 386 Q N 2.096 121.919 119.800 0.038 0.000 2.392 386 Q HA 0.334 4.679 4.340 0.008 0.000 0.262 386 Q C -2.209 173.846 176.000 0.091 0.000 1.003 386 Q CA -1.170 54.667 55.803 0.056 0.000 0.888 386 Q CB 0.976 29.742 28.738 0.046 0.000 1.260 386 Q HN 0.433 nan 8.270 nan 0.000 0.435 387 P HA 0.084 nan 4.420 nan 0.000 0.282 387 P C -0.624 176.792 177.300 0.194 0.000 1.262 387 P CA -0.168 63.026 63.100 0.157 0.000 0.773 387 P CB 0.825 32.614 31.700 0.148 0.000 0.879 388 E N 3.596 123.952 120.200 0.261 0.000 2.044 388 E HA 0.120 4.475 4.350 0.008 0.000 0.282 388 E C 0.730 177.551 176.600 0.368 0.000 1.031 388 E CA -0.285 56.287 56.400 0.287 0.000 0.824 388 E CB 0.270 30.181 29.700 0.352 0.000 1.076 388 E HN 0.375 nan 8.360 nan 0.000 0.395 389 N N 2.007 120.867 118.700 0.268 0.000 2.463 389 N HA -0.087 4.658 4.740 0.008 0.000 0.181 389 N C 0.321 175.870 175.510 0.064 0.000 1.078 389 N CA 0.205 53.386 53.050 0.219 0.000 0.902 389 N CB 0.212 38.751 38.487 0.086 0.000 0.970 389 N HN 0.267 nan 8.380 nan 0.000 0.451 390 N N 0.962 119.713 118.700 0.085 0.000 3.178 390 N HA -0.024 4.721 4.740 0.008 0.000 0.300 390 N C -1.216 174.292 175.510 -0.003 0.000 1.242 390 N CA -0.144 52.896 53.050 -0.017 0.000 1.192 390 N CB -0.669 37.801 38.487 -0.027 0.000 1.463 390 N HN 0.180 nan 8.380 nan 0.000 0.539 391 Y N -1.336 118.925 120.300 -0.066 0.000 2.638 391 Y HA 0.746 5.301 4.550 0.009 0.000 0.339 391 Y C -1.034 174.868 175.900 0.004 0.000 1.084 391 Y CA -1.252 56.798 58.100 -0.082 0.000 1.068 391 Y CB 1.250 39.664 38.460 -0.077 0.000 1.294 391 Y HN -0.238 nan 8.280 nan 0.000 0.480 392 K N 1.204 121.751 120.400 0.246 0.000 2.525 392 K HA 0.474 4.799 4.320 0.008 0.000 0.254 392 K C -1.616 175.154 176.600 0.283 0.000 0.934 392 K CA -0.671 55.717 56.287 0.167 0.000 0.802 392 K CB 2.317 34.851 32.500 0.058 0.000 1.295 392 K HN 0.931 nan 8.250 nan 0.000 0.433 393 T N 1.133 115.843 114.554 0.260 0.000 2.823 393 T HA 0.332 4.687 4.350 0.008 0.000 0.279 393 T C 0.264 175.056 174.700 0.153 0.000 0.998 393 T CA -0.647 61.594 62.100 0.234 0.000 0.994 393 T CB 1.374 70.374 68.868 0.220 0.000 0.960 393 T HN 0.640 nan 8.240 nan 0.000 0.448 394 T N 1.721 116.368 114.554 0.156 0.000 2.868 394 T HA 0.457 4.812 4.350 0.008 0.000 0.292 394 T C -2.296 172.450 174.700 0.076 0.000 1.028 394 T CA -1.504 60.664 62.100 0.113 0.000 1.059 394 T CB 0.282 69.235 68.868 0.142 0.000 0.991 394 T HN 0.291 nan 8.240 nan 0.000 0.531 395 P HA 0.350 nan 4.420 nan 0.000 0.275 395 P C -2.753 174.544 177.300 -0.005 0.000 1.266 395 P CA -1.693 61.419 63.100 0.020 0.000 0.793 395 P CB -0.954 30.753 31.700 0.013 0.000 1.074 396 P HA 0.130 nan 4.420 nan 0.000 0.271 396 P C -0.781 176.511 177.300 -0.014 0.000 1.216 396 P CA 0.246 63.326 63.100 -0.034 0.000 0.776 396 P CB 0.361 31.945 31.700 -0.192 0.000 0.881 397 V N 4.631 124.461 119.914 -0.141 0.000 2.444 397 V HA 0.184 4.309 4.120 0.008 0.000 0.294 397 V C 0.009 176.032 176.094 -0.119 0.000 1.022 397 V CA -0.903 61.267 62.300 -0.217 0.000 0.850 397 V CB 1.591 33.013 31.823 -0.668 0.000 0.992 397 V HN 0.391 nan 8.190 nan 0.000 0.426 398 L N 4.974 126.131 121.223 -0.110 0.000 2.500 398 L HA 0.266 4.611 4.340 0.008 0.000 0.272 398 L C 0.400 177.177 176.870 -0.155 0.000 1.149 398 L CA 0.942 55.497 54.840 -0.475 0.000 0.897 398 L CB 0.063 41.892 42.059 -0.383 0.000 1.178 398 L HN 0.666 nan 8.230 nan 0.000 0.473 399 D N 1.651 121.981 120.400 -0.116 0.000 2.447 399 D HA 0.125 4.770 4.640 0.008 0.000 0.265 399 D C 0.999 177.278 176.300 -0.036 0.000 1.250 399 D CA 0.612 54.652 54.000 0.066 0.000 1.046 399 D CB 1.610 42.472 40.800 0.103 0.000 1.095 399 D HN 0.702 nan 8.370 nan 0.000 0.555 400 S N -0.323 115.368 115.700 -0.015 0.000 2.436 400 S HA -0.158 4.317 4.470 0.008 0.000 0.228 400 S C 1.092 175.662 174.600 -0.050 0.000 1.014 400 S CA 0.829 59.010 58.200 -0.031 0.000 0.950 400 S CB -0.149 63.040 63.200 -0.017 0.000 0.784 400 S HN 0.555 nan 8.310 nan 0.000 0.504 401 D N 0.890 121.259 120.400 -0.052 0.000 2.363 401 D HA 0.216 4.861 4.640 0.008 0.000 0.226 401 D C 1.479 177.726 176.300 -0.087 0.000 1.020 401 D CA 0.798 54.764 54.000 -0.057 0.000 0.892 401 D CB -0.688 40.088 40.800 -0.040 0.000 0.900 401 D HN 0.589 nan 8.370 nan 0.000 0.531 402 G N -0.247 108.479 108.800 -0.124 0.000 2.232 402 G HA2 -0.295 3.670 3.960 0.008 0.000 0.226 402 G HA3 -0.295 3.670 3.960 0.008 0.000 0.226 402 G C 0.608 175.379 174.900 -0.214 0.000 0.996 402 G CA 0.498 45.496 45.100 -0.170 0.000 0.626 402 G HN 0.831 nan 8.290 nan 0.000 0.509 403 S N -0.354 115.248 115.700 -0.163 0.000 2.596 403 S HA 0.810 5.285 4.470 0.008 0.000 0.262 403 S C 0.023 174.387 174.600 -0.395 0.000 1.218 403 S CA -0.161 57.974 58.200 -0.109 0.000 0.998 403 S CB 1.068 64.253 63.200 -0.026 0.000 1.060 403 S HN 0.590 nan 8.310 nan 0.000 0.552 404 F N -0.084 119.640 119.950 -0.377 0.000 2.603 404 F HA 0.767 5.299 4.527 0.009 0.000 0.317 404 F C -0.398 175.032 175.800 -0.617 0.000 1.066 404 F CA -0.943 56.660 58.000 -0.663 0.000 0.941 404 F CB 2.206 40.477 39.000 -1.215 0.000 1.291 404 F HN 0.773 nan 8.300 nan 0.000 0.472 405 F N 1.534 121.424 119.950 -0.101 0.000 2.686 405 F HA 0.875 5.407 4.527 0.009 0.000 0.311 405 F C -2.245 173.714 175.800 0.265 0.000 1.128 405 F CA -1.377 56.739 58.000 0.193 0.000 0.946 405 F CB 1.387 40.417 39.000 0.051 0.000 1.336 405 F HN 0.413 nan 8.300 nan 0.000 0.457 406 L N -0.119 121.257 121.223 0.255 0.000 2.892 406 L HA 0.750 5.095 4.340 0.008 0.000 0.269 406 L C -2.342 174.596 176.870 0.114 0.000 1.058 406 L CA -1.584 53.316 54.840 0.100 0.000 0.923 406 L CB 1.332 43.468 42.059 0.128 0.000 1.518 406 L HN 0.781 nan 8.230 nan 0.000 0.402 407 Y N -0.791 119.627 120.300 0.196 0.000 2.477 407 Y HA 0.782 5.337 4.550 0.008 0.000 0.347 407 Y C -0.085 175.919 175.900 0.173 0.000 0.981 407 Y CA -0.452 57.766 58.100 0.197 0.000 1.033 407 Y CB 2.611 41.195 38.460 0.207 0.000 1.245 407 Y HN 0.806 nan 8.280 nan 0.000 0.455 408 S N 2.584 118.514 115.700 0.383 0.000 2.500 408 S HA 0.553 5.028 4.470 0.008 0.000 0.301 408 S C -1.322 173.562 174.600 0.473 0.000 1.092 408 S CA -0.785 57.663 58.200 0.414 0.000 1.030 408 S CB 0.812 64.250 63.200 0.397 0.000 1.031 408 S HN 0.606 nan 8.310 nan 0.000 0.483 409 K N 3.463 124.051 120.400 0.314 0.000 2.358 409 K HA 0.523 4.848 4.320 0.008 0.000 0.260 409 K C -1.578 174.913 176.600 -0.182 0.000 0.956 409 K CA -0.760 55.570 56.287 0.071 0.000 0.834 409 K CB 1.165 33.679 32.500 0.024 0.000 1.102 409 K HN 0.492 nan 8.250 nan 0.000 0.431 410 L N 4.082 124.905 121.223 -0.668 0.000 2.277 410 L HA 0.360 4.705 4.340 0.008 0.000 0.284 410 L C -0.966 175.541 176.870 -0.605 0.000 1.028 410 L CA 0.221 54.492 54.840 -0.949 0.000 0.835 410 L CB 1.391 42.210 42.059 -2.068 0.000 1.215 410 L HN 0.500 nan 8.230 nan 0.000 0.425 411 T N 5.494 119.836 114.554 -0.353 0.000 2.728 411 T HA 0.579 4.934 4.350 0.008 0.000 0.296 411 T C -0.176 174.384 174.700 -0.234 0.000 0.940 411 T CA -0.184 61.755 62.100 -0.267 0.000 1.013 411 T CB 0.538 69.308 68.868 -0.163 0.000 0.912 411 T HN 0.530 nan 8.240 nan 0.000 0.484 412 V N 0.486 120.246 119.914 -0.257 0.000 3.102 412 V HA 0.603 4.728 4.120 0.008 0.000 0.312 412 V C -0.391 175.655 176.094 -0.080 0.000 1.135 412 V CA -1.397 60.808 62.300 -0.158 0.000 1.022 412 V CB 1.918 33.609 31.823 -0.220 0.000 1.056 412 V HN 0.545 nan 8.190 nan 0.000 0.436 413 D N 1.531 121.930 120.400 -0.001 0.000 2.458 413 D HA 0.068 4.713 4.640 0.008 0.000 0.243 413 D C 0.760 177.100 176.300 0.068 0.000 1.146 413 D CA 0.350 54.366 54.000 0.027 0.000 0.877 413 D CB 1.744 42.573 40.800 0.049 0.000 1.176 413 D HN 0.820 nan 8.370 nan 0.000 0.461 414 K N 0.822 121.257 120.400 0.059 0.000 2.442 414 K HA -0.076 4.249 4.320 0.008 0.000 0.198 414 K C 0.875 177.561 176.600 0.144 0.000 1.044 414 K CA 0.592 56.950 56.287 0.118 0.000 0.948 414 K CB 0.175 32.723 32.500 0.080 0.000 0.762 414 K HN 0.106 nan 8.250 nan 0.000 0.472 415 S N 0.436 116.198 115.700 0.103 0.000 2.803 415 S HA 0.134 4.609 4.470 0.008 0.000 0.228 415 S C 0.612 175.278 174.600 0.109 0.000 0.953 415 S CA -0.013 58.240 58.200 0.089 0.000 0.983 415 S CB 0.041 63.278 63.200 0.062 0.000 0.784 415 S HN 0.344 nan 8.310 nan 0.000 0.498 416 R N -1.153 119.447 120.500 0.167 0.000 3.372 416 R HA 0.153 4.498 4.340 0.008 0.000 0.150 416 R C 1.650 178.099 176.300 0.249 0.000 0.739 416 R CA -0.208 56.014 56.100 0.203 0.000 1.041 416 R CB -0.474 30.002 30.300 0.293 0.000 1.530 416 R HN 0.434 nan 8.270 nan 0.000 0.534 417 W N 3.237 124.624 121.300 0.145 0.000 2.305 417 W HA -0.242 4.423 4.660 0.008 0.000 0.308 417 W C 0.984 177.560 176.519 0.095 0.000 1.226 417 W CA 1.784 59.212 57.345 0.138 0.000 1.253 417 W CB 0.078 29.558 29.460 0.033 0.000 1.146 417 W HN 0.143 nan 8.180 nan 0.000 0.507 418 Q N 0.194 120.036 119.800 0.070 0.000 2.291 418 Q HA -0.148 4.197 4.340 0.008 0.000 0.205 418 Q C 1.443 177.388 176.000 -0.091 0.000 0.970 418 Q CA 1.299 57.079 55.803 -0.040 0.000 0.876 418 Q CB -0.544 28.233 28.738 0.065 0.000 0.935 418 Q HN 0.594 nan 8.270 nan 0.000 0.455 419 Q N -0.282 119.488 119.800 -0.051 0.000 2.297 419 Q HA 0.252 4.597 4.340 0.008 0.000 0.265 419 Q C 0.530 176.473 176.000 -0.095 0.000 0.904 419 Q CA 0.138 55.911 55.803 -0.050 0.000 0.969 419 Q CB 0.098 28.834 28.738 -0.003 0.000 1.115 419 Q HN 0.382 nan 8.270 nan 0.000 0.433 420 G N 1.390 110.073 108.800 -0.194 0.000 2.309 420 G HA2 -0.355 3.609 3.960 0.008 0.000 0.286 420 G HA3 -0.355 3.609 3.960 0.008 0.000 0.286 420 G C -0.118 174.683 174.900 -0.165 0.000 1.002 420 G CA 0.421 45.383 45.100 -0.231 0.000 0.786 420 G HN 0.533 nan 8.290 nan 0.000 0.511 421 N N -1.088 117.555 118.700 -0.096 0.000 2.416 421 N HA 0.316 5.061 4.740 0.008 0.000 0.246 421 N C 0.031 175.483 175.510 -0.096 0.000 1.260 421 N CA -0.174 52.816 53.050 -0.100 0.000 0.897 421 N CB 0.996 39.434 38.487 -0.082 0.000 1.110 421 N HN 0.038 nan 8.380 nan 0.000 0.439 422 V N 3.055 122.845 119.914 -0.205 0.000 2.398 422 V HA 0.382 4.507 4.120 0.008 0.000 0.286 422 V C -0.661 175.294 176.094 -0.231 0.000 1.026 422 V CA -0.376 61.877 62.300 -0.079 0.000 0.868 422 V CB 0.341 32.143 31.823 -0.034 0.000 0.982 422 V HN 0.446 nan 8.190 nan 0.000 0.443 423 F N 2.533 122.617 119.950 0.224 0.000 2.508 423 F HA 0.677 5.208 4.527 0.008 0.000 0.325 423 F C 0.454 176.422 175.800 0.279 0.000 1.090 423 F CA -0.487 57.683 58.000 0.285 0.000 0.945 423 F CB 2.288 41.509 39.000 0.368 0.000 1.156 423 F HN 0.465 nan 8.300 nan 0.000 0.463 424 S N 0.765 116.692 115.700 0.378 0.000 2.521 424 S HA 0.546 5.021 4.470 0.008 0.000 0.295 424 S C -1.110 173.460 174.600 -0.049 0.000 1.098 424 S CA -0.864 57.428 58.200 0.154 0.000 0.999 424 S CB 1.263 64.510 63.200 0.078 0.000 1.034 424 S HN 0.837 nan 8.310 nan 0.000 0.483 425 c N 4.268 122.656 118.600 -0.353 0.000 2.273 425 c HA 0.823 5.398 4.570 0.008 0.000 0.328 425 c C 0.394 174.162 174.090 -0.537 0.000 1.275 425 c CA -0.194 55.647 56.329 -0.812 0.000 1.704 425 c CB -0.441 41.390 42.510 -1.132 0.000 2.326 425 c HN 1.011 nan 8.230 nan 0.000 0.517 426 S N 5.049 120.431 115.700 -0.531 0.000 2.501 426 S HA 0.866 5.341 4.470 0.008 0.000 0.301 426 S C -0.977 173.308 174.600 -0.525 0.000 1.096 426 S CA -0.623 57.250 58.200 -0.545 0.000 1.063 426 S CB 1.555 64.476 63.200 -0.465 0.000 1.042 426 S HN 0.760 nan 8.310 nan 0.000 0.494 427 V N 3.095 122.670 119.914 -0.565 0.000 2.709 427 V HA 0.508 4.633 4.120 0.008 0.000 0.308 427 V C -0.601 175.307 176.094 -0.311 0.000 1.062 427 V CA -0.665 61.392 62.300 -0.405 0.000 0.901 427 V CB 1.915 33.504 31.823 -0.392 0.000 1.003 427 V HN 0.982 nan 8.190 nan 0.000 0.425 428 M N 4.286 123.787 119.600 -0.166 0.000 2.181 428 M HA 0.590 5.075 4.480 0.008 0.000 0.323 428 M C -1.102 175.207 176.300 0.014 0.000 1.004 428 M CA -0.311 54.975 55.300 -0.023 0.000 0.941 428 M CB 1.511 34.129 32.600 0.030 0.000 1.579 428 M HN 0.905 nan 8.290 nan 0.000 0.427 429 H N 0.394 119.412 119.070 -0.086 0.000 3.037 429 H HA 0.180 4.741 4.556 0.008 0.000 0.355 429 H C 0.169 175.395 175.328 -0.170 0.000 1.263 429 H CA -0.450 55.527 56.048 -0.118 0.000 1.129 429 H CB 1.532 31.213 29.762 -0.134 0.000 1.861 429 H HN 0.753 nan 8.280 nan 0.000 0.546 430 E N 1.677 121.396 120.200 -0.802 0.000 2.204 430 E HA -0.055 4.300 4.350 0.008 0.000 0.194 430 E C 1.001 177.453 176.600 -0.247 0.000 0.989 430 E CA 1.052 57.053 56.400 -0.666 0.000 0.824 430 E CB 0.054 29.462 29.700 -0.487 0.000 0.756 430 E HN 0.425 nan 8.360 nan 0.000 0.477 431 A N 1.158 123.981 122.820 0.005 0.000 2.278 431 A HA 0.241 4.566 4.320 0.008 0.000 0.212 431 A C 0.663 178.377 177.584 0.218 0.000 1.213 431 A CA -0.169 51.992 52.037 0.206 0.000 0.840 431 A CB -0.164 19.035 19.000 0.331 0.000 0.866 431 A HN 0.165 nan 8.150 nan 0.000 0.489 432 L N 0.911 122.264 121.223 0.216 0.000 2.282 432 L HA 0.244 4.589 4.340 0.008 0.000 0.288 432 L C 0.474 177.513 176.870 0.282 0.000 1.033 432 L CA -0.986 53.982 54.840 0.213 0.000 0.807 432 L CB 0.788 42.947 42.059 0.166 0.000 1.209 432 L HN 0.374 nan 8.230 nan 0.000 0.423 433 H N 4.697 123.851 119.070 0.140 0.000 3.214 433 H HA -0.161 4.400 4.556 0.008 0.000 0.291 433 H C 0.557 175.952 175.328 0.111 0.000 0.926 433 H CA 1.332 57.448 56.048 0.113 0.000 1.409 433 H CB 0.316 30.122 29.762 0.073 0.000 1.406 433 H HN 0.759 nan 8.280 nan 0.000 0.561 434 N N 2.887 121.590 118.700 0.005 0.000 2.828 434 N HA -0.231 4.514 4.740 0.008 0.000 0.248 434 N C -0.343 175.227 175.510 0.100 0.000 1.044 434 N CA 1.362 54.403 53.050 -0.015 0.000 0.851 434 N CB -1.685 36.901 38.487 0.166 0.000 1.136 434 N HN 0.958 nan 8.380 nan 0.000 0.572 435 H N -3.492 115.643 119.070 0.108 0.000 2.820 435 H HA -0.266 4.295 4.556 0.008 0.000 0.295 435 H C -0.595 174.848 175.328 0.192 0.000 1.187 435 H CA 1.225 57.341 56.048 0.114 0.000 1.144 435 H CB -1.406 28.398 29.762 0.071 0.000 1.354 435 H HN 0.523 nan 8.280 nan 0.000 0.395 436 Y N -0.565 119.821 120.300 0.144 0.000 2.624 436 Y HA 0.526 5.081 4.550 0.008 0.000 0.334 436 Y C -0.995 174.927 175.900 0.036 0.000 1.155 436 Y CA -0.107 58.032 58.100 0.064 0.000 1.046 436 Y CB 2.313 40.802 38.460 0.047 0.000 1.316 436 Y HN 0.126 nan 8.280 nan 0.000 0.457 437 T N 3.491 117.857 114.554 -0.313 0.000 2.786 437 T HA 0.458 4.813 4.350 0.008 0.000 0.316 437 T C -2.258 172.154 174.700 -0.479 0.000 1.503 437 T CA -0.533 61.468 62.100 -0.165 0.000 1.019 437 T CB 1.806 70.601 68.868 -0.123 0.000 1.415 437 T HN 0.820 nan 8.240 nan 0.000 0.496 438 Q N 1.635 121.321 119.800 -0.191 0.000 2.340 438 Q HA 0.684 5.029 4.340 0.008 0.000 0.276 438 Q C -2.005 173.933 176.000 -0.102 0.000 1.048 438 Q CA -0.866 54.824 55.803 -0.189 0.000 0.832 438 Q CB 1.579 30.312 28.738 -0.008 0.000 1.373 438 Q HN 0.342 nan 8.270 nan 0.000 0.409 439 K N 0.910 121.235 120.400 -0.124 0.000 2.443 439 K HA 0.535 4.860 4.320 0.008 0.000 0.252 439 K C -1.588 175.006 176.600 -0.010 0.000 0.933 439 K CA -0.391 55.862 56.287 -0.057 0.000 0.792 439 K CB 2.475 34.926 32.500 -0.081 0.000 1.185 439 K HN 0.501 nan 8.250 nan 0.000 0.425 440 S N 2.132 117.866 115.700 0.057 0.000 2.489 440 S HA 0.545 5.020 4.470 0.008 0.000 0.291 440 S C -1.143 173.571 174.600 0.189 0.000 1.151 440 S CA -0.674 57.599 58.200 0.121 0.000 1.082 440 S CB 0.788 64.046 63.200 0.098 0.000 1.019 440 S HN 0.399 nan 8.310 nan 0.000 0.492 441 L N 3.177 124.585 121.223 0.308 0.000 2.325 441 L HA 0.733 5.078 4.340 0.008 0.000 0.281 441 L C -0.259 176.894 176.870 0.472 0.000 1.004 441 L CA 0.214 55.296 54.840 0.403 0.000 0.823 441 L CB 1.518 43.874 42.059 0.495 0.000 1.236 441 L HN 0.643 nan 8.230 nan 0.000 0.415 442 S N 3.872 119.779 115.700 0.344 0.000 2.599 442 S HA 0.640 5.115 4.470 0.008 0.000 0.287 442 S C -1.320 173.180 174.600 -0.167 0.000 1.105 442 S CA -0.717 57.552 58.200 0.116 0.000 0.899 442 S CB 1.281 64.503 63.200 0.037 0.000 1.100 442 S HN 0.669 nan 8.310 nan 0.000 0.482 443 L N 3.579 124.390 121.223 -0.687 0.000 2.369 443 L HA 0.715 5.060 4.340 0.008 0.000 0.279 443 L C -0.426 176.253 176.870 -0.317 0.000 1.108 443 L CA 1.176 55.490 54.840 -0.877 0.000 0.852 443 L CB -0.208 41.140 42.059 -1.185 0.000 1.169 443 L HN 0.661 nan 8.230 nan 0.000 0.452 444 S N 0.000 115.624 115.700 -0.127 0.000 2.498 444 S HA 0.000 4.475 4.470 0.008 0.000 0.327 444 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 444 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517