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 2gpp_1_A DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKLEG KVPMHKLFLE MLEAK 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.430 177.300 0.216 0.000 1.155 233 P CA 0.000 63.179 63.100 0.133 0.000 0.800 233 P CB 0.000 31.793 31.700 0.155 0.000 0.726 234 Y N 2.904 123.257 120.300 0.089 0.000 2.425 234 Y HA 0.557 5.107 4.550 0.000 0.000 0.347 234 Y C -0.155 175.808 175.900 0.105 0.000 0.976 234 Y CA -0.783 57.377 58.100 0.100 0.000 1.190 234 Y CB 0.420 38.921 38.460 0.067 0.000 1.136 234 Y HN -0.089 nan 8.280 nan 0.000 0.517 235 N N 5.913 124.361 118.700 -0.420 0.000 2.405 235 N HA 0.130 4.870 4.740 0.000 0.000 0.299 235 N C 0.688 175.694 175.510 -0.840 0.000 1.075 235 N CA -0.295 52.465 53.050 -0.484 0.000 0.884 235 N CB 1.761 40.176 38.487 -0.120 0.000 1.194 235 N HN 0.877 nan 8.380 nan 0.000 0.491 236 K N 3.554 123.550 120.400 -0.673 0.000 2.002 236 K HA -0.076 4.244 4.320 0.000 0.000 0.209 236 K C 1.655 178.152 176.600 -0.172 0.000 1.048 236 K CA 1.080 57.137 56.287 -0.382 0.000 0.930 236 K CB -0.100 32.353 32.500 -0.078 0.000 0.714 236 K HN 0.649 nan 8.250 nan 0.000 0.438 237 I N 1.183 121.654 120.570 -0.164 0.000 2.208 237 I HA -0.282 3.888 4.170 0.000 0.000 0.245 237 I C 2.397 178.470 176.117 -0.073 0.000 1.097 237 I CA 0.918 62.140 61.300 -0.130 0.000 1.363 237 I CB -0.154 37.775 38.000 -0.119 0.000 1.051 237 I HN -0.010 nan 8.210 nan 0.000 0.413 238 V N 0.978 120.833 119.914 -0.097 0.000 2.332 238 V HA -0.316 3.804 4.120 0.000 0.000 0.248 238 V C 2.580 178.662 176.094 -0.020 0.000 1.055 238 V CA 2.356 64.606 62.300 -0.084 0.000 1.038 238 V CB -0.859 30.885 31.823 -0.131 0.000 0.651 238 V HN 0.607 nan 8.190 nan 0.000 0.450 239 S N -0.748 114.955 115.700 0.004 0.000 2.382 239 S HA -0.270 4.200 4.470 0.000 0.000 0.228 239 S C 1.828 176.496 174.600 0.115 0.000 1.027 239 S CA 1.628 59.882 58.200 0.089 0.000 0.991 239 S CB -0.680 62.625 63.200 0.174 0.000 0.823 239 S HN 0.686 nan 8.310 nan 0.000 0.469 240 H N 1.802 120.872 119.070 -0.000 0.000 2.421 240 H HA 0.156 4.712 4.556 0.000 0.000 0.298 240 H C 1.859 177.177 175.328 -0.017 0.000 1.087 240 H CA 1.535 57.583 56.048 -0.001 0.000 1.330 240 H CB -0.413 29.321 29.762 -0.048 0.000 1.388 240 H HN 0.336 nan 8.280 nan 0.000 0.526 241 L N -0.358 120.914 121.223 0.083 0.000 2.291 241 L HA -0.064 4.276 4.340 0.000 0.000 0.214 241 L C 1.495 178.498 176.870 0.222 0.000 1.120 241 L CA 0.532 55.428 54.840 0.095 0.000 0.799 241 L CB -0.202 41.895 42.059 0.064 0.000 0.925 241 L HN 0.252 nan 8.230 nan 0.000 0.446 242 L N -1.040 120.250 121.223 0.111 0.000 2.610 242 L HA -0.057 4.283 4.340 0.000 0.000 0.232 242 L C 2.307 179.237 176.870 0.101 0.000 1.149 242 L CA -0.236 54.657 54.840 0.088 0.000 0.872 242 L CB -0.266 41.827 42.059 0.056 0.000 0.992 242 L HN 0.021 nan 8.230 nan 0.000 0.447 243 V N 0.875 120.861 119.914 0.120 0.000 2.250 243 V HA -0.408 3.712 4.120 0.000 0.000 0.250 243 V C 2.631 178.769 176.094 0.073 0.000 1.060 243 V CA 2.301 64.653 62.300 0.087 0.000 1.030 243 V CB -0.702 31.168 31.823 0.078 0.000 0.643 243 V HN 0.601 nan 8.190 nan 0.000 0.445 244 A N -1.173 121.719 122.820 0.119 0.000 2.209 244 A HA -0.026 4.295 4.320 0.000 0.000 0.212 244 A C 1.157 178.756 177.584 0.025 0.000 1.158 244 A CA 0.527 52.597 52.037 0.054 0.000 0.742 244 A CB -0.289 18.737 19.000 0.044 0.000 0.790 244 A HN 0.534 nan 8.150 nan 0.000 0.472 245 E N 1.017 121.241 120.200 0.040 0.000 2.277 245 E HA 0.430 4.780 4.350 0.000 0.000 0.274 245 E C -2.486 174.141 176.600 0.045 0.000 1.022 245 E CA -2.309 54.115 56.400 0.040 0.000 0.853 245 E CB 0.736 30.463 29.700 0.045 0.000 1.086 245 E HN 0.177 nan 8.360 nan 0.000 0.397 246 P HA 0.163 nan 4.420 nan 0.000 0.281 246 P C -0.921 176.395 177.300 0.027 0.000 1.252 246 P CA -0.159 62.970 63.100 0.049 0.000 0.778 246 P CB 0.791 32.524 31.700 0.054 0.000 0.895 247 E N 2.408 122.619 120.200 0.019 0.000 2.313 247 E HA 0.292 4.642 4.350 0.000 0.000 0.272 247 E C 0.067 176.640 176.600 -0.045 0.000 1.038 247 E CA -0.675 55.717 56.400 -0.015 0.000 0.863 247 E CB 1.001 30.688 29.700 -0.022 0.000 1.060 247 E HN 0.447 nan 8.360 nan 0.000 0.402 248 K N 2.123 122.470 120.400 -0.088 0.000 2.468 248 K HA 0.660 4.980 4.320 0.000 0.000 0.252 248 K C -1.212 175.220 176.600 -0.279 0.000 0.932 248 K CA -0.691 55.472 56.287 -0.207 0.000 0.794 248 K CB 1.818 34.207 32.500 -0.186 0.000 1.241 248 K HN 0.479 nan 8.250 nan 0.000 0.428 249 I N 2.402 122.721 120.570 -0.418 0.000 2.802 249 I HA 0.487 4.657 4.170 0.000 0.000 0.298 249 I C -1.804 173.990 176.117 -0.539 0.000 1.176 249 I CA -1.046 60.045 61.300 -0.350 0.000 1.025 249 I CB 1.933 39.850 38.000 -0.139 0.000 1.243 249 I HN 0.718 nan 8.210 nan 0.000 0.424 250 Y N 4.168 124.481 120.300 0.023 0.000 2.499 250 Y HA 0.590 5.140 4.550 0.000 0.000 0.347 250 Y C 0.678 176.581 175.900 0.005 0.000 0.987 250 Y CA -0.555 57.561 58.100 0.027 0.000 1.044 250 Y CB 2.041 40.517 38.460 0.026 0.000 1.245 250 Y HN 0.557 nan 8.280 nan 0.000 0.461 251 A N 1.579 124.499 122.820 0.168 0.000 1.984 251 A HA 0.110 4.430 4.320 0.000 0.000 0.214 251 A C 0.854 178.470 177.584 0.054 0.000 1.173 251 A CA 0.278 52.330 52.037 0.024 0.000 0.673 251 A CB -0.488 18.441 19.000 -0.117 0.000 0.830 251 A HN 0.938 nan 8.150 nan 0.000 0.453 252 M N 0.160 119.829 119.600 0.116 0.000 2.852 252 M HA -0.105 4.375 4.480 0.000 0.000 0.176 252 M C -2.291 174.041 176.300 0.053 0.000 1.160 252 M CA 0.030 55.369 55.300 0.066 0.000 0.702 252 M CB -1.339 31.279 32.600 0.029 0.000 1.193 252 M HN 0.286 nan 8.290 nan 0.000 0.775 253 P HA 0.078 nan 4.420 nan 0.000 0.268 253 P C -0.485 176.851 177.300 0.060 0.000 1.204 253 P CA 0.151 63.306 63.100 0.092 0.000 0.768 253 P CB 0.543 32.363 31.700 0.200 0.000 0.842 254 D N 3.870 124.295 120.400 0.042 0.000 2.339 254 D HA 0.144 4.784 4.640 0.000 0.000 0.241 254 D C -1.586 174.733 176.300 0.032 0.000 1.183 254 D CA -2.115 51.903 54.000 0.028 0.000 0.859 254 D CB 0.719 41.529 40.800 0.018 0.000 1.067 254 D HN 0.150 nan 8.370 nan 0.000 0.484 255 P HA 0.046 nan 4.420 nan 0.000 0.249 255 P C 1.061 178.371 177.300 0.017 0.000 1.229 255 P CA 0.227 63.342 63.100 0.024 0.000 0.788 255 P CB 0.362 32.075 31.700 0.021 0.000 1.072 256 T N -0.523 114.040 114.554 0.014 0.000 2.833 256 T HA -0.023 4.327 4.350 0.000 0.000 0.269 256 T C 1.016 175.722 174.700 0.010 0.000 1.054 256 T CA 1.113 63.219 62.100 0.010 0.000 1.135 256 T CB -0.421 68.451 68.868 0.008 0.000 0.869 256 T HN 0.066 nan 8.240 nan 0.000 0.466 257 V N -0.767 119.155 119.914 0.012 0.000 2.864 257 V HA 0.673 4.793 4.120 0.000 0.000 0.314 257 V C -2.863 173.239 176.094 0.015 0.000 1.073 257 V CA -2.985 59.322 62.300 0.011 0.000 0.956 257 V CB 1.669 33.498 31.823 0.009 0.000 1.023 257 V HN -0.138 nan 8.190 nan 0.000 0.435 258 P HA 0.208 nan 4.420 nan 0.000 0.271 258 P C -0.798 176.513 177.300 0.018 0.000 1.218 258 P CA 0.143 63.251 63.100 0.013 0.000 0.780 258 P CB 0.618 32.323 31.700 0.009 0.000 0.901 259 D N 0.762 121.176 120.400 0.024 0.000 2.382 259 D HA 0.257 4.897 4.640 0.000 0.000 0.245 259 D C 0.009 176.322 176.300 0.022 0.000 1.120 259 D CA 0.329 54.348 54.000 0.033 0.000 0.890 259 D CB 0.532 41.356 40.800 0.041 0.000 1.201 259 D HN 0.387 nan 8.370 nan 0.000 0.433 260 S N 1.477 117.191 115.700 0.022 0.000 2.697 260 S HA 0.351 4.821 4.470 0.000 0.000 0.289 260 S C 0.692 175.301 174.600 0.015 0.000 1.149 260 S CA -0.572 57.635 58.200 0.013 0.000 0.850 260 S CB 1.449 64.652 63.200 0.004 0.000 1.151 260 S HN 0.416 nan 8.310 nan 0.000 0.491 261 D N 0.981 121.384 120.400 0.006 0.000 2.117 261 D HA -0.139 4.501 4.640 0.000 0.000 0.197 261 D C 1.654 177.949 176.300 -0.010 0.000 0.987 261 D CA 1.230 55.230 54.000 0.001 0.000 0.829 261 D CB -0.656 40.140 40.800 -0.006 0.000 0.961 261 D HN 0.567 nan 8.370 nan 0.000 0.460 262 I N 0.362 120.923 120.570 -0.016 0.000 2.226 262 I HA -0.236 3.934 4.170 0.000 0.000 0.245 262 I C 2.715 178.816 176.117 -0.026 0.000 1.100 262 I CA 1.216 62.500 61.300 -0.027 0.000 1.374 262 I CB -0.293 37.691 38.000 -0.026 0.000 1.057 262 I HN 0.022 nan 8.210 nan 0.000 0.413 263 K N 1.406 121.799 120.400 -0.011 0.000 2.057 263 K HA -0.187 4.133 4.320 0.000 0.000 0.207 263 K C 2.185 178.779 176.600 -0.011 0.000 1.049 263 K CA 1.583 57.864 56.287 -0.010 0.000 0.931 263 K CB -0.116 32.391 32.500 0.012 0.000 0.714 263 K HN 0.278 nan 8.250 nan 0.000 0.440 264 A N 1.102 123.938 122.820 0.027 0.000 1.898 264 A HA -0.074 4.246 4.320 0.000 0.000 0.216 264 A C 2.104 179.680 177.584 -0.013 0.000 1.181 264 A CA 1.189 53.266 52.037 0.066 0.000 0.620 264 A CB -0.538 18.536 19.000 0.124 0.000 0.819 264 A HN 0.322 nan 8.150 nan 0.000 0.442 265 L N -0.845 120.371 121.223 -0.012 0.000 2.093 265 L HA -0.131 4.209 4.340 0.000 0.000 0.208 265 L C 2.747 179.594 176.870 -0.039 0.000 1.085 265 L CA 1.593 56.433 54.840 0.001 0.000 0.755 265 L CB -0.808 41.229 42.059 -0.037 0.000 0.904 265 L HN 0.317 nan 8.230 nan 0.000 0.435 266 T N -1.029 113.475 114.554 -0.083 0.000 2.708 266 T HA -0.183 4.167 4.350 0.000 0.000 0.266 266 T C 1.914 176.498 174.700 -0.193 0.000 1.037 266 T CA 1.955 63.974 62.100 -0.134 0.000 1.146 266 T CB -0.259 68.544 68.868 -0.108 0.000 0.865 266 T HN 0.349 nan 8.240 nan 0.000 0.435 267 T N 2.757 117.186 114.554 -0.209 0.000 2.652 267 T HA -0.028 4.322 4.350 0.000 0.000 0.267 267 T C 2.009 176.502 174.700 -0.345 0.000 1.039 267 T CA 1.055 62.965 62.100 -0.317 0.000 1.153 267 T CB -0.610 67.952 68.868 -0.510 0.000 0.863 267 T HN 0.242 nan 8.240 nan 0.000 0.428 268 L N 0.492 121.517 121.223 -0.330 0.000 2.013 268 L HA -0.183 4.157 4.340 0.000 0.000 0.212 268 L C 2.963 179.616 176.870 -0.360 0.000 1.073 268 L CA 1.248 55.895 54.840 -0.322 0.000 0.753 268 L CB -0.927 40.979 42.059 -0.256 0.000 0.890 268 L HN 0.413 nan 8.230 nan 0.000 0.432 269 C N -0.351 118.711 119.300 -0.396 0.000 2.422 269 C HA -0.176 4.284 4.460 0.000 0.000 0.279 269 C C 2.481 177.124 174.990 -0.577 0.000 1.305 269 C CA 0.957 59.519 59.018 -0.760 0.000 1.757 269 C CB -0.832 26.512 27.740 -0.661 0.000 1.962 269 C HN 0.596 nan 8.230 nan 0.000 0.499 270 D N 0.444 120.636 120.400 -0.347 0.000 2.117 270 D HA -0.096 4.544 4.640 0.000 0.000 0.198 270 D C 2.030 178.271 176.300 -0.099 0.000 0.982 270 D CA 1.036 54.935 54.000 -0.168 0.000 0.828 270 D CB -0.149 40.591 40.800 -0.099 0.000 0.967 270 D HN 0.393 nan 8.370 nan 0.000 0.464 271 L N 0.157 121.294 121.223 -0.144 0.000 2.017 271 L HA -0.138 4.202 4.340 0.000 0.000 0.208 271 L C 2.616 179.464 176.870 -0.037 0.000 1.073 271 L CA 1.231 56.024 54.840 -0.078 0.000 0.745 271 L CB -0.552 41.458 42.059 -0.083 0.000 0.894 271 L HN 0.102 nan 8.230 nan 0.000 0.432 272 A N -0.029 122.736 122.820 -0.092 0.000 1.865 272 A HA -0.328 3.992 4.320 0.000 0.000 0.217 272 A C 1.968 179.638 177.584 0.144 0.000 1.191 272 A CA 2.280 54.341 52.037 0.040 0.000 0.623 272 A CB -0.852 18.145 19.000 -0.007 0.000 0.826 272 A HN 0.466 nan 8.150 nan 0.000 0.444 273 D N -1.053 119.392 120.400 0.074 0.000 2.133 273 D HA -0.177 4.463 4.640 0.000 0.000 0.195 273 D C 2.223 178.592 176.300 0.114 0.000 0.997 273 D CA 1.673 55.770 54.000 0.161 0.000 0.840 273 D CB -0.044 40.859 40.800 0.172 0.000 0.947 273 D HN 0.462 nan 8.370 nan 0.000 0.452 274 R N -0.139 120.406 120.500 0.074 0.000 2.075 274 R HA -0.017 4.323 4.340 0.000 0.000 0.226 274 R C 2.232 178.560 176.300 0.047 0.000 1.114 274 R CA 0.801 56.931 56.100 0.051 0.000 0.972 274 R CB -0.142 30.178 30.300 0.034 0.000 0.869 274 R HN 0.172 nan 8.270 nan 0.000 0.437 275 E N 1.179 121.408 120.200 0.049 0.000 2.160 275 E HA -0.169 4.182 4.350 0.000 0.000 0.195 275 E C 2.015 178.651 176.600 0.060 0.000 0.991 275 E CA 1.018 57.443 56.400 0.041 0.000 0.810 275 E CB -0.095 29.631 29.700 0.042 0.000 0.742 275 E HN 0.321 nan 8.360 nan 0.000 0.466 276 L N -0.068 121.217 121.223 0.103 0.000 2.131 276 L HA -0.173 4.167 4.340 0.000 0.000 0.210 276 L C 2.443 179.359 176.870 0.076 0.000 1.092 276 L CA 0.528 55.435 54.840 0.113 0.000 0.759 276 L CB -0.266 41.873 42.059 0.134 0.000 0.903 276 L HN 0.002 nan 8.230 nan 0.000 0.435 277 V N -0.883 119.067 119.914 0.060 0.000 2.343 277 V HA -0.239 3.881 4.120 0.000 0.000 0.247 277 V C 2.364 178.483 176.094 0.043 0.000 1.051 277 V CA 1.502 63.829 62.300 0.046 0.000 1.036 277 V CB -0.157 31.686 31.823 0.034 0.000 0.654 277 V HN 0.213 nan 8.190 nan 0.000 0.451 278 V N -0.187 119.747 119.914 0.033 0.000 2.358 278 V HA -0.237 3.883 4.120 0.000 0.000 0.246 278 V C 2.170 178.294 176.094 0.050 0.000 1.047 278 V CA 2.039 64.352 62.300 0.022 0.000 1.035 278 V CB -0.518 31.299 31.823 -0.009 0.000 0.658 278 V HN 0.434 nan 8.190 nan 0.000 0.452 279 I N -0.359 120.237 120.570 0.044 0.000 2.226 279 I HA -0.249 3.921 4.170 0.000 0.000 0.245 279 I C 2.318 178.546 176.117 0.185 0.000 1.100 279 I CA 1.741 63.092 61.300 0.085 0.000 1.374 279 I CB -0.294 37.737 38.000 0.052 0.000 1.057 279 I HN 0.228 nan 8.210 nan 0.000 0.413 280 I N 0.614 121.252 120.570 0.114 0.000 2.127 280 I HA -0.252 3.918 4.170 0.000 0.000 0.241 280 I C 2.687 178.850 176.117 0.076 0.000 1.075 280 I CA 1.810 63.165 61.300 0.093 0.000 1.334 280 I CB -0.958 37.091 38.000 0.081 0.000 1.040 280 I HN 0.283 nan 8.210 nan 0.000 0.405 281 G N -0.006 108.834 108.800 0.066 0.000 2.440 281 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 281 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 281 G C 1.437 176.321 174.900 -0.026 0.000 1.154 281 G CA 0.685 45.795 45.100 0.017 0.000 0.767 281 G HN 0.604 nan 8.290 nan 0.000 0.552 282 W N 1.789 122.983 121.300 -0.177 0.000 2.363 282 W HA 0.128 4.788 4.660 0.000 0.000 0.296 282 W C 2.535 178.953 176.519 -0.168 0.000 1.212 282 W CA 1.877 59.103 57.345 -0.197 0.000 1.260 282 W CB -0.049 29.309 29.460 -0.169 0.000 1.131 282 W HN 0.219 nan 8.180 nan 0.000 0.530 283 A N 0.692 123.360 122.820 -0.253 0.000 1.969 283 A HA -0.159 4.161 4.320 0.000 0.000 0.218 283 A C 1.917 179.181 177.584 -0.533 0.000 1.169 283 A CA 1.701 53.281 52.037 -0.761 0.000 0.635 283 A CB -0.637 17.877 19.000 -0.811 0.000 0.810 283 A HN 0.402 nan 8.150 nan 0.000 0.445 284 K N -0.947 119.387 120.400 -0.111 0.000 2.211 284 K HA -0.108 4.212 4.320 0.000 0.000 0.203 284 K C 1.263 177.981 176.600 0.197 0.000 1.050 284 K CA 1.233 57.624 56.287 0.173 0.000 0.945 284 K CB -0.240 32.391 32.500 0.219 0.000 0.732 284 K HN 0.712 nan 8.250 nan 0.000 0.451 285 H N -0.240 118.749 119.070 -0.134 0.000 2.539 285 H HA 0.144 4.700 4.556 0.000 0.000 0.267 285 H C 0.096 175.350 175.328 -0.123 0.000 0.982 285 H CA -0.334 55.664 56.048 -0.083 0.000 1.146 285 H CB 0.283 29.986 29.762 -0.099 0.000 1.382 285 H HN 0.039 nan 8.280 nan 0.000 0.577 286 I N 3.673 124.139 120.570 -0.172 0.000 2.436 286 I HA 0.059 4.229 4.170 0.000 0.000 0.289 286 I C -2.161 173.917 176.117 -0.065 0.000 1.083 286 I CA -1.968 59.197 61.300 -0.225 0.000 1.372 286 I CB 0.801 38.559 38.000 -0.404 0.000 1.408 286 I HN -0.183 nan 8.210 nan 0.000 0.516 287 P HA 0.039 nan 4.420 nan 0.000 0.261 287 P C 0.860 178.129 177.300 -0.052 0.000 1.203 287 P CA 0.703 63.732 63.100 -0.118 0.000 0.767 287 P CB 0.614 32.178 31.700 -0.227 0.000 0.785 288 G N 2.942 111.730 108.800 -0.020 0.000 2.279 288 G HA2 -0.371 3.589 3.960 0.000 0.000 0.223 288 G HA3 -0.371 3.589 3.960 0.000 0.000 0.223 288 G C 0.844 175.757 174.900 0.021 0.000 1.015 288 G CA 0.127 45.222 45.100 -0.009 0.000 0.621 288 G HN 0.460 nan 8.290 nan 0.000 0.506 289 F N 2.857 122.760 119.950 -0.078 0.000 2.046 289 F HA -0.012 4.515 4.527 0.000 0.000 0.297 289 F C 2.712 178.487 175.800 -0.041 0.000 1.123 289 F CA 2.836 60.797 58.000 -0.066 0.000 1.199 289 F CB -0.428 38.516 39.000 -0.095 0.000 0.972 289 F HN 0.188 nan 8.300 nan 0.000 0.474 290 S N -0.635 115.084 115.700 0.032 0.000 2.442 290 S HA -0.174 4.296 4.470 0.000 0.000 0.236 290 S C 1.760 176.295 174.600 -0.109 0.000 1.007 290 S CA 1.499 59.673 58.200 -0.044 0.000 0.965 290 S CB -0.844 62.388 63.200 0.054 0.000 0.773 290 S HN 0.520 nan 8.310 nan 0.000 0.504 291 T N 2.264 116.762 114.554 -0.092 0.000 2.962 291 T HA 0.118 4.468 4.350 0.000 0.000 0.270 291 T C 0.725 175.355 174.700 -0.116 0.000 1.088 291 T CA 0.459 62.508 62.100 -0.084 0.000 1.127 291 T CB -0.414 68.418 68.868 -0.060 0.000 0.883 291 T HN 0.246 nan 8.240 nan 0.000 0.493 292 L N 2.229 123.339 121.223 -0.188 0.000 2.464 292 L HA 0.234 4.574 4.340 0.000 0.000 0.264 292 L C 1.105 177.869 176.870 -0.176 0.000 1.199 292 L CA -0.749 53.976 54.840 -0.191 0.000 0.818 292 L CB 0.155 42.047 42.059 -0.277 0.000 1.102 292 L HN 0.184 nan 8.230 nan 0.000 0.473 293 S N 0.913 116.536 115.700 -0.128 0.000 2.576 293 S HA 0.124 4.594 4.470 0.000 0.000 0.272 293 S C 1.099 175.624 174.600 -0.125 0.000 1.352 293 S CA -0.551 57.589 58.200 -0.100 0.000 1.021 293 S CB 0.484 63.644 63.200 -0.067 0.000 0.887 293 S HN 0.542 nan 8.310 nan 0.000 0.542 294 L N 1.681 122.850 121.223 -0.090 0.000 2.027 294 L HA -0.067 4.273 4.340 0.000 0.000 0.206 294 L C 3.125 179.956 176.870 -0.066 0.000 1.074 294 L CA 1.524 56.315 54.840 -0.082 0.000 0.745 294 L CB -1.305 40.727 42.059 -0.046 0.000 0.898 294 L HN 0.945 nan 8.230 nan 0.000 0.433 295 A N 0.119 122.910 122.820 -0.047 0.000 1.927 295 A HA -0.294 4.026 4.320 0.000 0.000 0.220 295 A C 1.913 179.483 177.584 -0.023 0.000 1.185 295 A CA 2.411 54.431 52.037 -0.029 0.000 0.639 295 A CB -0.629 18.358 19.000 -0.022 0.000 0.820 295 A HN 0.383 nan 8.150 nan 0.000 0.451 296 D N -0.809 119.560 120.400 -0.051 0.000 2.117 296 D HA -0.098 4.542 4.640 0.000 0.000 0.198 296 D C 2.281 178.534 176.300 -0.079 0.000 0.982 296 D CA 1.341 55.310 54.000 -0.052 0.000 0.828 296 D CB -0.404 40.349 40.800 -0.078 0.000 0.967 296 D HN 0.635 nan 8.370 nan 0.000 0.464 297 Q N -0.338 119.342 119.800 -0.200 0.000 2.096 297 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 297 Q C 2.269 178.330 176.000 0.102 0.000 0.982 297 Q CA 1.118 56.762 55.803 -0.266 0.000 0.850 297 Q CB -0.100 28.360 28.738 -0.464 0.000 0.901 297 Q HN 0.349 nan 8.270 nan 0.000 0.422 298 M N -0.255 119.375 119.600 0.050 0.000 2.099 298 M HA -0.160 4.320 4.480 0.000 0.000 0.262 298 M C 2.363 178.718 176.300 0.092 0.000 1.067 298 M CA 1.101 56.445 55.300 0.074 0.000 1.124 298 M CB -0.151 32.463 32.600 0.023 0.000 1.353 298 M HN 0.083 nan 8.290 nan 0.000 0.410 299 S N 0.978 116.726 115.700 0.081 0.000 2.365 299 S HA -0.122 4.348 4.470 0.000 0.000 0.225 299 S C 1.843 176.531 174.600 0.146 0.000 1.039 299 S CA 1.252 59.520 58.200 0.115 0.000 1.033 299 S CB -0.446 62.822 63.200 0.113 0.000 0.887 299 S HN 0.375 nan 8.310 nan 0.000 0.447 300 L N 0.675 121.996 121.223 0.162 0.000 2.056 300 L HA -0.068 4.272 4.340 0.000 0.000 0.207 300 L C 2.286 179.289 176.870 0.222 0.000 1.078 300 L CA 1.007 55.964 54.840 0.195 0.000 0.749 300 L CB -0.660 41.551 42.059 0.254 0.000 0.901 300 L HN 0.281 nan 8.230 nan 0.000 0.433 301 L N -0.516 120.857 121.223 0.250 0.000 2.046 301 L HA -0.238 4.102 4.340 0.000 0.000 0.208 301 L C 2.725 179.756 176.870 0.268 0.000 1.077 301 L CA 1.328 56.313 54.840 0.243 0.000 0.747 301 L CB -0.470 41.715 42.059 0.210 0.000 0.896 301 L HN 0.333 nan 8.230 nan 0.000 0.432 302 Q N -0.965 118.950 119.800 0.192 0.000 2.226 302 Q HA -0.153 4.188 4.340 0.000 0.000 0.204 302 Q C 2.340 178.548 176.000 0.347 0.000 0.975 302 Q CA 1.538 57.452 55.803 0.186 0.000 0.866 302 Q CB 0.021 28.814 28.738 0.092 0.000 0.915 302 Q HN 0.436 nan 8.270 nan 0.000 0.440 303 S N -0.049 115.810 115.700 0.265 0.000 2.406 303 S HA 0.053 4.523 4.470 0.000 0.000 0.224 303 S C 1.617 176.320 174.600 0.172 0.000 1.030 303 S CA 0.784 59.105 58.200 0.201 0.000 0.958 303 S CB 0.251 63.528 63.200 0.128 0.000 0.811 303 S HN 0.409 nan 8.310 nan 0.000 0.489 304 A N 1.206 124.144 122.820 0.196 0.000 2.387 304 A HA 0.175 4.495 4.320 0.000 0.000 0.234 304 A C 1.580 179.216 177.584 0.086 0.000 1.253 304 A CA -0.372 51.726 52.037 0.101 0.000 0.894 304 A CB -0.506 18.559 19.000 0.109 0.000 0.963 304 A HN 0.769 nan 8.150 nan 0.000 0.508 305 W N -1.421 119.896 121.300 0.028 0.000 2.381 305 W HA -0.163 4.497 4.660 0.000 0.000 0.301 305 W C 1.342 177.868 176.519 0.012 0.000 1.205 305 W CA 1.476 58.833 57.345 0.019 0.000 1.285 305 W CB -1.059 28.407 29.460 0.012 0.000 1.133 305 W HN 0.340 nan 8.180 nan 0.000 0.521 306 M N 1.952 120.970 119.600 -0.971 0.000 2.254 306 M HA -0.067 4.413 4.480 0.000 0.000 0.265 306 M C 1.983 178.078 176.300 -0.343 0.000 1.066 306 M CA 1.776 56.571 55.300 -0.841 0.000 1.123 306 M CB -0.692 31.258 32.600 -1.085 0.000 1.388 306 M HN 0.037 nan 8.290 nan 0.000 0.425 307 E N -0.328 119.725 120.200 -0.244 0.000 2.110 307 E HA -0.173 4.177 4.350 0.000 0.000 0.193 307 E C 1.962 178.522 176.600 -0.067 0.000 0.988 307 E CA 1.593 57.927 56.400 -0.110 0.000 0.804 307 E CB -0.272 29.389 29.700 -0.065 0.000 0.745 307 E HN 0.552 nan 8.360 nan 0.000 0.458 308 I N 0.751 121.282 120.570 -0.065 0.000 2.233 308 I HA -0.247 3.923 4.170 0.000 0.000 0.243 308 I C 2.301 178.380 176.117 -0.063 0.000 1.093 308 I CA 0.782 62.035 61.300 -0.079 0.000 1.380 308 I CB -0.158 37.798 38.000 -0.072 0.000 1.067 308 I HN 0.073 nan 8.210 nan 0.000 0.413 309 L N 0.440 121.643 121.223 -0.034 0.000 1.989 309 L HA -0.254 4.086 4.340 0.000 0.000 0.211 309 L C 2.549 179.417 176.870 -0.002 0.000 1.071 309 L CA 1.703 56.544 54.840 0.001 0.000 0.749 309 L CB -0.464 41.615 42.059 0.034 0.000 0.890 309 L HN 0.203 nan 8.230 nan 0.000 0.431 310 I N -0.905 119.651 120.570 -0.024 0.000 2.286 310 I HA -0.301 3.869 4.170 0.000 0.000 0.248 310 I C 2.380 178.506 176.117 0.015 0.000 1.115 310 I CA 0.828 62.124 61.300 -0.007 0.000 1.392 310 I CB -0.138 37.854 38.000 -0.012 0.000 1.065 310 I HN 0.216 nan 8.210 nan 0.000 0.418 311 L N 0.927 122.176 121.223 0.043 0.000 2.131 311 L HA -0.096 4.244 4.340 0.000 0.000 0.210 311 L C 2.296 179.280 176.870 0.190 0.000 1.092 311 L CA 2.012 56.925 54.840 0.121 0.000 0.759 311 L CB -1.302 40.822 42.059 0.109 0.000 0.903 311 L HN 0.205 nan 8.230 nan 0.000 0.435 312 G N -1.443 107.450 108.800 0.155 0.000 2.414 312 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 312 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 312 G C 1.574 176.439 174.900 -0.058 0.000 1.188 312 G CA 0.966 46.144 45.100 0.130 0.000 0.783 312 G HN 0.287 nan 8.290 nan 0.000 0.537 313 V N 0.597 120.456 119.914 -0.092 0.000 2.332 313 V HA -0.196 3.924 4.120 0.000 0.000 0.248 313 V C 3.039 179.003 176.094 -0.217 0.000 1.055 313 V CA 1.530 63.695 62.300 -0.226 0.000 1.038 313 V CB -0.532 31.064 31.823 -0.379 0.000 0.651 313 V HN 0.232 nan 8.190 nan 0.000 0.450 314 V N -0.906 118.932 119.914 -0.127 0.000 2.287 314 V HA -0.323 3.797 4.120 0.000 0.000 0.248 314 V C 2.208 178.222 176.094 -0.133 0.000 1.053 314 V CA 2.687 64.943 62.300 -0.073 0.000 1.027 314 V CB -0.733 31.126 31.823 0.059 0.000 0.646 314 V HN 0.687 nan 8.190 nan 0.000 0.447 315 Y N 1.242 121.307 120.300 -0.392 0.000 2.242 315 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 315 Y C 2.606 178.267 175.900 -0.398 0.000 1.137 315 Y CA 1.435 59.177 58.100 -0.597 0.000 1.181 315 Y CB -0.116 37.465 38.460 -1.466 0.000 0.989 315 Y HN 0.083 nan 8.280 nan 0.000 0.527 316 R N -0.239 120.062 120.500 -0.333 0.000 2.148 316 R HA -0.033 4.307 4.340 0.000 0.000 0.227 316 R C 1.885 178.057 176.300 -0.213 0.000 1.103 316 R CA 1.184 57.120 56.100 -0.273 0.000 0.983 316 R CB -1.156 29.034 30.300 -0.184 0.000 0.874 316 R HN 0.299 nan 8.270 nan 0.000 0.451 317 S N 1.073 116.649 115.700 -0.207 0.000 2.593 317 S HA 0.177 4.647 4.470 0.000 0.000 0.217 317 S C 1.843 176.455 174.600 0.019 0.000 0.966 317 S CA -0.113 58.029 58.200 -0.096 0.000 0.914 317 S CB 0.009 63.112 63.200 -0.160 0.000 0.776 317 S HN 0.159 nan 8.310 nan 0.000 0.523 318 L N 1.840 122.990 121.223 -0.120 0.000 2.079 318 L HA -0.100 4.240 4.340 0.000 0.000 0.210 318 L C 2.225 179.053 176.870 -0.070 0.000 1.081 318 L CA 1.394 56.160 54.840 -0.124 0.000 0.752 318 L CB -0.505 41.384 42.059 -0.283 0.000 0.896 318 L HN 0.433 nan 8.230 nan 0.000 0.433 319 S N -1.725 113.936 115.700 -0.066 0.000 2.622 319 S HA 0.232 4.702 4.470 0.000 0.000 0.236 319 S C 0.032 174.422 174.600 -0.350 0.000 0.956 319 S CA -0.641 57.445 58.200 -0.190 0.000 0.971 319 S CB -0.276 62.768 63.200 -0.260 0.000 0.782 319 S HN 0.065 nan 8.310 nan 0.000 0.468 320 F N 1.058 120.949 119.950 -0.097 0.000 2.613 320 F HA 0.625 5.152 4.527 0.000 0.000 0.342 320 F C 0.515 176.279 175.800 -0.061 0.000 1.066 320 F CA -1.028 56.927 58.000 -0.075 0.000 1.002 320 F CB 1.250 40.201 39.000 -0.082 0.000 1.319 320 F HN 0.001 nan 8.300 nan 0.000 0.495 321 E N 1.267 121.567 120.200 0.166 0.000 2.325 321 E HA 0.164 4.514 4.350 0.000 0.000 0.248 321 E C -1.360 175.279 176.600 0.065 0.000 0.912 321 E CA -0.142 56.300 56.400 0.070 0.000 0.782 321 E CB 1.094 30.811 29.700 0.027 0.000 1.264 321 E HN 0.595 nan 8.360 nan 0.000 0.417 322 D N 2.123 122.548 120.400 0.041 0.000 2.870 322 D HA -0.180 4.460 4.640 0.000 0.000 0.228 322 D C -0.461 175.850 176.300 0.018 0.000 1.147 322 D CA 1.309 55.322 54.000 0.022 0.000 0.757 322 D CB -0.582 40.228 40.800 0.015 0.000 1.091 322 D HN 0.548 nan 8.370 nan 0.000 0.429 323 E N -0.448 119.762 120.200 0.017 0.000 2.340 323 E HA 0.630 4.980 4.350 0.000 0.000 0.273 323 E C -0.179 176.353 176.600 -0.114 0.000 0.891 323 E CA -0.813 55.564 56.400 -0.038 0.000 0.757 323 E CB 2.159 31.836 29.700 -0.038 0.000 1.231 323 E HN -0.019 nan 8.360 nan 0.000 0.439 324 L N 1.873 123.010 121.223 -0.144 0.000 2.313 324 L HA 0.413 4.753 4.340 0.000 0.000 0.283 324 L C -0.533 176.140 176.870 -0.330 0.000 1.013 324 L CA -1.139 53.547 54.840 -0.257 0.000 0.816 324 L CB 1.742 43.642 42.059 -0.265 0.000 1.236 324 L HN 0.300 nan 8.230 nan 0.000 0.419 325 V N 4.048 123.703 119.914 -0.432 0.000 2.313 325 V HA 0.026 4.146 4.120 0.000 0.000 0.252 325 V C 0.358 176.287 176.094 -0.276 0.000 1.112 325 V CA -0.012 62.067 62.300 -0.369 0.000 0.984 325 V CB -0.200 31.362 31.823 -0.436 0.000 1.157 325 V HN 0.628 nan 8.190 nan 0.000 0.493 326 Y N 2.688 122.972 120.300 -0.027 0.000 2.475 326 Y HA 0.420 4.970 4.550 0.000 0.000 0.289 326 Y C 1.279 177.186 175.900 0.012 0.000 1.121 326 Y CA 0.882 58.999 58.100 0.029 0.000 1.257 326 Y CB 0.403 38.945 38.460 0.136 0.000 1.026 326 Y HN 0.646 nan 8.280 nan 0.000 0.555 327 A N -1.257 121.664 122.820 0.168 0.000 2.609 327 A HA 0.393 4.713 4.320 0.000 0.000 0.291 327 A C -0.108 177.488 177.584 0.020 0.000 1.096 327 A CA -0.517 51.556 52.037 0.061 0.000 0.684 327 A CB 0.438 19.503 19.000 0.109 0.000 1.282 327 A HN -0.010 nan 8.150 nan 0.000 0.412 328 D N 0.564 120.930 120.400 -0.057 0.000 2.218 328 D HA -0.092 4.548 4.640 0.000 0.000 0.204 328 D C 0.455 176.831 176.300 0.126 0.000 0.976 328 D CA 2.006 56.005 54.000 -0.002 0.000 0.853 328 D CB 0.100 40.870 40.800 -0.051 0.000 0.939 328 D HN 0.664 nan 8.370 nan 0.000 0.481 329 D N -1.601 118.935 120.400 0.227 0.000 2.559 329 D HA -0.037 4.603 4.640 0.000 0.000 0.234 329 D C -0.607 175.843 176.300 0.249 0.000 1.226 329 D CA -0.653 53.486 54.000 0.232 0.000 0.830 329 D CB -0.749 40.224 40.800 0.288 0.000 1.028 329 D HN 0.107 nan 8.370 nan 0.000 0.492 330 Y N 0.713 121.037 120.300 0.040 0.000 2.441 330 Y HA 0.353 4.903 4.550 0.000 0.000 0.345 330 Y C -1.478 174.434 175.900 0.019 0.000 1.129 330 Y CA -0.827 57.295 58.100 0.037 0.000 1.333 330 Y CB 0.551 39.045 38.460 0.056 0.000 1.104 330 Y HN -0.090 nan 8.280 nan 0.000 0.551 331 I N 5.765 126.204 120.570 -0.218 0.000 2.355 331 I HA 0.389 4.559 4.170 0.000 0.000 0.288 331 I C -0.413 175.565 176.117 -0.231 0.000 0.999 331 I CA -0.611 60.561 61.300 -0.212 0.000 1.163 331 I CB 1.451 39.292 38.000 -0.265 0.000 1.316 331 I HN 0.433 nan 8.210 nan 0.000 0.454 332 M N 6.126 125.660 119.600 -0.110 0.000 2.108 332 M HA 0.213 4.693 4.480 0.000 0.000 0.354 332 M C -0.555 175.717 176.300 -0.045 0.000 1.229 332 M CA -0.598 54.659 55.300 -0.072 0.000 1.081 332 M CB 0.902 33.568 32.600 0.110 0.000 1.606 332 M HN 0.506 nan 8.290 nan 0.000 0.467 333 D N 1.064 121.430 120.400 -0.056 0.000 2.487 333 D HA 0.123 4.763 4.640 0.000 0.000 0.262 333 D C 0.641 176.934 176.300 -0.011 0.000 1.130 333 D CA -0.646 53.338 54.000 -0.027 0.000 1.038 333 D CB 0.586 41.369 40.800 -0.027 0.000 1.142 333 D HN 0.665 nan 8.370 nan 0.000 0.575 334 E N -0.492 119.705 120.200 -0.004 0.000 2.097 334 E HA -0.268 4.082 4.350 0.000 0.000 0.196 334 E C 0.939 177.537 176.600 -0.003 0.000 1.000 334 E CA 1.661 58.062 56.400 0.000 0.000 0.804 334 E CB 0.002 29.703 29.700 -0.000 0.000 0.740 334 E HN 0.401 nan 8.360 nan 0.000 0.454 335 D N -0.137 120.258 120.400 -0.009 0.000 2.144 335 D HA -0.188 4.452 4.640 0.000 0.000 0.199 335 D C 2.007 178.300 176.300 -0.011 0.000 0.984 335 D CA 1.245 55.239 54.000 -0.010 0.000 0.834 335 D CB -0.161 40.631 40.800 -0.013 0.000 0.955 335 D HN 0.240 nan 8.370 nan 0.000 0.465 336 Q N 0.902 120.690 119.800 -0.020 0.000 2.083 336 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 336 Q C 2.032 178.033 176.000 0.003 0.000 0.969 336 Q CA 1.374 57.163 55.803 -0.024 0.000 0.838 336 Q CB -0.094 28.600 28.738 -0.073 0.000 0.900 336 Q HN -0.002 nan 8.270 nan 0.000 0.436 337 S N -0.299 115.409 115.700 0.013 0.000 2.370 337 S HA -0.189 4.281 4.470 0.000 0.000 0.226 337 S C 2.028 176.635 174.600 0.013 0.000 1.033 337 S CA 1.341 59.558 58.200 0.028 0.000 1.011 337 S CB -0.309 62.913 63.200 0.036 0.000 0.852 337 S HN 0.265 nan 8.310 nan 0.000 0.457 338 K N 1.004 121.407 120.400 0.005 0.000 2.057 338 K HA 0.053 4.373 4.320 0.000 0.000 0.207 338 K C 2.062 178.663 176.600 0.002 0.000 1.049 338 K CA 0.967 57.254 56.287 -0.000 0.000 0.931 338 K CB -1.034 31.465 32.500 -0.002 0.000 0.714 338 K HN 0.394 nan 8.250 nan 0.000 0.440 339 L N 0.430 121.655 121.223 0.004 0.000 2.141 339 L HA 0.085 4.425 4.340 0.000 0.000 0.209 339 L C 2.109 178.985 176.870 0.011 0.000 1.094 339 L CA 2.185 57.029 54.840 0.007 0.000 0.763 339 L CB -0.768 41.295 42.059 0.008 0.000 0.908 339 L HN 0.224 nan 8.230 nan 0.000 0.437 340 A N -1.117 121.713 122.820 0.017 0.000 2.178 340 A HA 0.402 4.722 4.320 0.000 0.000 0.211 340 A C 1.627 179.220 177.584 0.016 0.000 1.157 340 A CA 0.573 52.621 52.037 0.019 0.000 0.780 340 A CB -0.756 18.265 19.000 0.035 0.000 0.828 340 A HN 0.863 nan 8.150 nan 0.000 0.476 341 G N -0.974 107.831 108.800 0.008 0.000 2.212 341 G HA2 -0.184 3.776 3.960 0.000 0.000 0.255 341 G HA3 -0.184 3.776 3.960 0.000 0.000 0.255 341 G C 0.246 175.117 174.900 -0.049 0.000 1.062 341 G CA 0.373 45.473 45.100 0.000 0.000 0.815 341 G HN 0.586 nan 8.290 nan 0.000 0.497 342 L N -0.739 120.459 121.223 -0.041 0.000 3.229 342 L HA 0.299 4.639 4.340 0.000 0.000 0.286 342 L C 2.161 179.013 176.870 -0.030 0.000 1.239 342 L CA -0.398 54.405 54.840 -0.061 0.000 1.035 342 L CB 0.269 42.344 42.059 0.027 0.000 1.408 342 L HN 0.251 nan 8.230 nan 0.000 0.593 343 L N 0.491 121.695 121.223 -0.032 0.000 2.042 343 L HA -0.183 4.157 4.340 0.000 0.000 0.210 343 L C 1.925 178.782 176.870 -0.021 0.000 1.076 343 L CA 2.103 56.934 54.840 -0.015 0.000 0.749 343 L CB -0.284 41.766 42.059 -0.016 0.000 0.893 343 L HN 0.228 nan 8.230 nan 0.000 0.432 344 D N -0.733 119.637 120.400 -0.049 0.000 2.097 344 D HA -0.176 4.464 4.640 0.000 0.000 0.197 344 D C 2.179 178.459 176.300 -0.032 0.000 0.984 344 D CA 1.510 55.484 54.000 -0.044 0.000 0.826 344 D CB -0.348 40.415 40.800 -0.062 0.000 0.973 344 D HN 0.328 nan 8.370 nan 0.000 0.460 345 L N 1.411 122.604 121.223 -0.050 0.000 2.012 345 L HA -0.132 4.208 4.340 0.000 0.000 0.210 345 L C 1.499 178.399 176.870 0.051 0.000 1.073 345 L CA 1.729 56.572 54.840 0.005 0.000 0.748 345 L CB -0.686 41.387 42.059 0.024 0.000 0.891 345 L HN -0.106 nan 8.230 nan 0.000 0.431 346 N N -0.076 118.663 118.700 0.064 0.000 2.331 346 N HA -0.134 4.606 4.740 0.000 0.000 0.180 346 N C 1.600 177.135 175.510 0.041 0.000 1.019 346 N CA 0.883 53.986 53.050 0.088 0.000 0.881 346 N CB -0.527 38.031 38.487 0.118 0.000 0.972 346 N HN 0.424 nan 8.380 nan 0.000 0.435 347 N N 1.389 120.102 118.700 0.021 0.000 2.043 347 N HA -0.085 4.655 4.740 0.000 0.000 0.193 347 N C 1.659 177.170 175.510 0.002 0.000 1.037 347 N CA 1.320 54.374 53.050 0.007 0.000 0.851 347 N CB -0.434 38.052 38.487 -0.002 0.000 1.027 347 N HN 0.212 nan 8.380 nan 0.000 0.422 348 A N 1.131 123.953 122.820 0.004 0.000 1.908 348 A HA -0.115 4.205 4.320 0.000 0.000 0.218 348 A C 2.377 179.962 177.584 0.002 0.000 1.181 348 A CA 1.100 53.136 52.037 -0.000 0.000 0.627 348 A CB -0.741 18.262 19.000 0.003 0.000 0.818 348 A HN 0.276 nan 8.150 nan 0.000 0.445 349 I N -0.483 120.096 120.570 0.015 0.000 2.226 349 I HA -0.263 3.907 4.170 0.000 0.000 0.245 349 I C 2.336 178.451 176.117 -0.002 0.000 1.100 349 I CA 1.099 62.406 61.300 0.011 0.000 1.374 349 I CB -0.319 37.690 38.000 0.015 0.000 1.057 349 I HN 0.289 nan 8.210 nan 0.000 0.413 350 L N 0.088 121.308 121.223 -0.005 0.000 2.083 350 L HA -0.264 4.076 4.340 0.000 0.000 0.209 350 L C 2.683 179.543 176.870 -0.016 0.000 1.083 350 L CA 1.356 56.190 54.840 -0.009 0.000 0.752 350 L CB -0.587 41.468 42.059 -0.005 0.000 0.899 350 L HN 0.368 nan 8.230 nan 0.000 0.433 351 Q N -0.045 119.742 119.800 -0.022 0.000 2.096 351 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 351 Q C 2.290 178.249 176.000 -0.068 0.000 0.982 351 Q CA 1.629 57.409 55.803 -0.040 0.000 0.850 351 Q CB -0.052 28.663 28.738 -0.038 0.000 0.901 351 Q HN 0.330 nan 8.270 nan 0.000 0.422 352 L N -0.134 121.053 121.223 -0.060 0.000 2.083 352 L HA -0.138 4.203 4.340 0.000 0.000 0.209 352 L C 2.234 179.069 176.870 -0.058 0.000 1.083 352 L CA 1.217 55.997 54.840 -0.099 0.000 0.752 352 L CB -0.641 41.414 42.059 -0.007 0.000 0.899 352 L HN 0.105 nan 8.230 nan 0.000 0.433 353 V N -0.127 119.800 119.914 0.022 0.000 2.261 353 V HA -0.357 3.763 4.120 0.000 0.000 0.246 353 V C 2.597 178.709 176.094 0.031 0.000 1.047 353 V CA 2.101 64.439 62.300 0.064 0.000 1.015 353 V CB -0.674 31.162 31.823 0.022 0.000 0.642 353 V HN 0.549 nan 8.190 nan 0.000 0.446 354 K N 0.421 120.813 120.400 -0.013 0.000 2.034 354 K HA -0.305 4.015 4.320 0.000 0.000 0.214 354 K C 2.296 178.871 176.600 -0.042 0.000 1.051 354 K CA 2.306 58.580 56.287 -0.022 0.000 0.931 354 K CB -0.310 32.171 32.500 -0.032 0.000 0.715 354 K HN 0.334 nan 8.250 nan 0.000 0.446 355 K N -0.783 119.549 120.400 -0.114 0.000 2.097 355 K HA -0.166 4.154 4.320 0.000 0.000 0.206 355 K C 1.977 178.497 176.600 -0.132 0.000 1.049 355 K CA 1.592 57.774 56.287 -0.174 0.000 0.933 355 K CB -0.094 32.222 32.500 -0.306 0.000 0.717 355 K HN 0.246 nan 8.250 nan 0.000 0.442 356 Y N 0.870 121.170 120.300 -0.001 0.000 2.395 356 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 356 Y C 2.061 177.959 175.900 -0.003 0.000 1.123 356 Y CA 0.660 58.765 58.100 0.007 0.000 1.227 356 Y CB -0.057 38.415 38.460 0.020 0.000 1.012 356 Y HN -0.025 nan 8.280 nan 0.000 0.552 357 K N 0.207 120.682 120.400 0.126 0.000 1.987 357 K HA -0.197 4.123 4.320 0.000 0.000 0.216 357 K C 2.199 178.827 176.600 0.047 0.000 1.051 357 K CA 2.159 58.480 56.287 0.057 0.000 0.942 357 K CB -0.433 32.081 32.500 0.023 0.000 0.722 357 K HN 0.353 nan 8.250 nan 0.000 0.444 358 S N 0.450 116.169 115.700 0.031 0.000 2.507 358 S HA -0.081 4.389 4.470 0.000 0.000 0.235 358 S C 1.728 176.348 174.600 0.034 0.000 0.988 358 S CA 0.947 59.160 58.200 0.023 0.000 0.944 358 S CB -0.209 62.994 63.200 0.005 0.000 0.762 358 S HN 0.222 nan 8.310 nan 0.000 0.526 359 M N 0.457 120.091 119.600 0.057 0.000 2.502 359 M HA 0.262 4.742 4.480 0.000 0.000 0.243 359 M C -0.126 176.216 176.300 0.069 0.000 1.130 359 M CA 0.101 55.440 55.300 0.064 0.000 1.055 359 M CB -0.240 32.421 32.600 0.102 0.000 1.457 359 M HN 0.061 nan 8.290 nan 0.000 0.488 360 K N 1.760 122.207 120.400 0.079 0.000 3.419 360 K HA -0.163 4.157 4.320 0.000 0.000 0.272 360 K C -0.507 176.151 176.600 0.097 0.000 0.973 360 K CA -0.089 56.244 56.287 0.077 0.000 0.749 360 K CB -1.724 30.823 32.500 0.078 0.000 1.403 360 K HN 0.237 nan 8.250 nan 0.000 0.456 361 L N 1.279 122.570 121.223 0.113 0.000 2.483 361 L HA 0.047 4.387 4.340 0.000 0.000 0.276 361 L C 0.325 177.292 176.870 0.163 0.000 1.213 361 L CA 0.804 55.712 54.840 0.114 0.000 0.843 361 L CB 0.553 42.646 42.059 0.056 0.000 1.107 361 L HN 0.197 nan 8.230 nan 0.000 0.487 362 E N 3.203 123.504 120.200 0.169 0.000 2.207 362 E HA 0.217 4.567 4.350 0.000 0.000 0.270 362 E C 0.329 177.013 176.600 0.141 0.000 0.927 362 E CA -0.753 55.771 56.400 0.206 0.000 0.799 362 E CB 1.731 31.567 29.700 0.227 0.000 1.172 362 E HN 0.541 nan 8.360 nan 0.000 0.404 363 K N 1.286 121.776 120.400 0.151 0.000 2.128 363 K HA -0.368 3.952 4.320 0.000 0.000 0.220 363 K C 1.323 177.877 176.600 -0.077 0.000 1.049 363 K CA 2.224 58.490 56.287 -0.034 0.000 0.948 363 K CB 0.036 32.575 32.500 0.066 0.000 0.742 363 K HN 0.405 nan 8.250 nan 0.000 0.465 364 E N -0.059 120.076 120.200 -0.109 0.000 2.107 364 E HA -0.132 4.218 4.350 0.000 0.000 0.191 364 E C 1.844 178.222 176.600 -0.369 0.000 0.982 364 E CA 1.357 57.574 56.400 -0.305 0.000 0.809 364 E CB 0.080 29.427 29.700 -0.589 0.000 0.756 364 E HN 0.390 nan 8.360 nan 0.000 0.459 365 E N -0.230 119.810 120.200 -0.267 0.000 2.046 365 E HA -0.130 4.220 4.350 0.000 0.000 0.190 365 E C 1.823 178.344 176.600 -0.130 0.000 0.982 365 E CA 0.728 57.023 56.400 -0.175 0.000 0.800 365 E CB -0.240 29.434 29.700 -0.044 0.000 0.756 365 E HN 0.221 nan 8.360 nan 0.000 0.449 366 F N 2.295 122.072 119.950 -0.288 0.000 2.063 366 F HA -0.270 4.257 4.527 0.000 0.000 0.298 366 F C 2.179 177.803 175.800 -0.293 0.000 1.109 366 F CA 1.827 59.607 58.000 -0.367 0.000 1.212 366 F CB -0.728 37.902 39.000 -0.616 0.000 0.973 366 F HN -0.075 nan 8.300 nan 0.000 0.480 367 V N -2.107 117.388 119.914 -0.699 0.000 2.515 367 V HA -0.186 3.934 4.120 0.000 0.000 0.250 367 V C 2.017 177.974 176.094 -0.229 0.000 1.058 367 V CA 2.250 64.181 62.300 -0.614 0.000 1.064 367 V CB -1.774 29.881 31.823 -0.281 0.000 0.675 367 V HN 0.475 nan 8.190 nan 0.000 0.461 368 T N 1.119 115.556 114.554 -0.195 0.000 2.812 368 T HA 0.089 4.439 4.350 0.000 0.000 0.264 368 T C 1.928 176.590 174.700 -0.064 0.000 1.042 368 T CA 1.760 63.800 62.100 -0.100 0.000 1.140 368 T CB -0.338 68.460 68.868 -0.116 0.000 0.870 368 T HN 0.401 nan 8.240 nan 0.000 0.445 369 L N 0.523 121.689 121.223 -0.096 0.000 2.083 369 L HA -0.133 4.207 4.340 0.000 0.000 0.209 369 L C 2.621 179.460 176.870 -0.053 0.000 1.083 369 L CA 1.411 56.219 54.840 -0.053 0.000 0.752 369 L CB -0.486 41.552 42.059 -0.035 0.000 0.899 369 L HN 0.244 nan 8.230 nan 0.000 0.433 370 K N 0.158 120.472 120.400 -0.143 0.000 2.020 370 K HA -0.212 4.108 4.320 0.000 0.000 0.212 370 K C 2.223 178.920 176.600 0.162 0.000 1.050 370 K CA 1.743 57.973 56.287 -0.095 0.000 0.929 370 K CB -0.357 31.883 32.500 -0.433 0.000 0.714 370 K HN 0.306 nan 8.250 nan 0.000 0.443 371 A N 1.028 123.991 122.820 0.238 0.000 1.898 371 A HA -0.130 4.190 4.320 0.000 0.000 0.216 371 A C 2.147 179.763 177.584 0.053 0.000 1.181 371 A CA 1.270 53.386 52.037 0.131 0.000 0.620 371 A CB -0.574 18.418 19.000 -0.013 0.000 0.819 371 A HN 0.198 nan 8.150 nan 0.000 0.442 372 I N -0.204 120.386 120.570 0.033 0.000 2.179 372 I HA -0.304 3.866 4.170 0.000 0.000 0.242 372 I C 3.006 179.139 176.117 0.025 0.000 1.088 372 I CA 1.132 62.443 61.300 0.018 0.000 1.357 372 I CB -0.351 37.648 38.000 -0.001 0.000 1.051 372 I HN 0.360 nan 8.210 nan 0.000 0.409 373 A N 0.599 123.437 122.820 0.029 0.000 1.908 373 A HA -0.248 4.072 4.320 0.000 0.000 0.218 373 A C 2.252 179.866 177.584 0.051 0.000 1.181 373 A CA 1.784 53.839 52.037 0.030 0.000 0.627 373 A CB -0.878 18.135 19.000 0.022 0.000 0.818 373 A HN 0.405 nan 8.150 nan 0.000 0.445 374 L N -0.260 121.010 121.223 0.077 0.000 1.994 374 L HA -0.082 4.258 4.340 0.000 0.000 0.208 374 L C 2.663 179.594 176.870 0.101 0.000 1.071 374 L CA 2.445 57.347 54.840 0.102 0.000 0.745 374 L CB -0.887 41.238 42.059 0.110 0.000 0.892 374 L HN 0.333 nan 8.230 nan 0.000 0.431 375 A N -0.797 122.071 122.820 0.080 0.000 1.930 375 A HA -0.185 4.135 4.320 0.000 0.000 0.217 375 A C 1.845 179.462 177.584 0.056 0.000 1.175 375 A CA 1.531 53.615 52.037 0.078 0.000 0.627 375 A CB -0.786 18.248 19.000 0.057 0.000 0.815 375 A HN 0.565 nan 8.150 nan 0.000 0.443 376 N N 0.151 118.874 118.700 0.038 0.000 2.466 376 N HA 0.026 4.766 4.740 0.000 0.000 0.251 376 N C 1.174 176.699 175.510 0.025 0.000 1.164 376 N CA 0.682 53.744 53.050 0.020 0.000 0.888 376 N CB -0.267 38.219 38.487 -0.001 0.000 1.177 376 N HN 0.423 nan 8.380 nan 0.000 0.498 377 S N -0.878 114.848 115.700 0.044 0.000 2.515 377 S HA -0.050 4.420 4.470 0.000 0.000 0.231 377 S C 0.326 174.945 174.600 0.033 0.000 0.987 377 S CA 0.233 58.462 58.200 0.049 0.000 0.936 377 S CB 0.014 63.264 63.200 0.084 0.000 0.766 377 S HN 0.322 nan 8.310 nan 0.000 0.528 378 D N 1.072 121.484 120.400 0.020 0.000 2.870 378 D HA -0.138 4.502 4.640 0.000 0.000 0.228 378 D C -0.085 176.209 176.300 -0.010 0.000 1.147 378 D CA 1.034 55.035 54.000 0.001 0.000 0.757 378 D CB -1.786 39.011 40.800 -0.006 0.000 1.091 378 D HN 0.557 nan 8.370 nan 0.000 0.429 379 S N -0.833 114.870 115.700 0.005 0.000 2.568 379 S HA 0.186 4.656 4.470 0.000 0.000 0.282 379 S C 1.497 176.035 174.600 -0.103 0.000 1.338 379 S CA 0.022 58.212 58.200 -0.017 0.000 1.045 379 S CB 0.622 63.852 63.200 0.050 0.000 0.873 379 S HN 0.214 nan 8.310 nan 0.000 0.516 380 M N 3.684 123.117 119.600 -0.279 0.000 2.383 380 M HA 0.157 4.637 4.480 0.000 0.000 0.247 380 M C -0.121 175.913 176.300 -0.444 0.000 1.117 380 M CA 0.092 55.172 55.300 -0.367 0.000 0.995 380 M CB 0.073 32.414 32.600 -0.431 0.000 1.480 380 M HN 0.607 nan 8.290 nan 0.000 0.485 381 H N 0.194 119.271 119.070 0.011 0.000 2.505 381 H HA 0.417 4.973 4.556 0.000 0.000 0.260 381 H C -0.282 175.048 175.328 0.003 0.000 1.168 381 H CA -0.213 55.838 56.048 0.006 0.000 0.945 381 H CB 0.242 30.008 29.762 0.007 0.000 1.800 381 H HN 0.266 nan 8.280 nan 0.000 0.586 382 I N 1.177 121.779 120.570 0.054 0.000 2.371 382 I HA 0.009 4.179 4.170 0.000 0.000 0.290 382 I C 1.335 177.466 176.117 0.024 0.000 1.028 382 I CA 0.025 61.347 61.300 0.036 0.000 1.345 382 I CB 1.688 39.697 38.000 0.015 0.000 1.407 382 I HN 0.165 nan 8.210 nan 0.000 0.501 383 E N 2.877 123.086 120.200 0.016 0.000 2.008 383 E HA -0.156 4.194 4.350 0.000 0.000 0.191 383 E C 0.199 176.797 176.600 -0.004 0.000 0.986 383 E CA 1.003 57.407 56.400 0.005 0.000 0.807 383 E CB 0.170 29.868 29.700 -0.004 0.000 0.766 383 E HN 0.519 nan 8.360 nan 0.000 0.450 384 D N 0.313 120.706 120.400 -0.012 0.000 2.518 384 D HA 0.072 4.712 4.640 0.000 0.000 0.230 384 D C 0.665 176.958 176.300 -0.012 0.000 1.138 384 D CA -0.141 53.850 54.000 -0.015 0.000 0.964 384 D CB 0.984 41.769 40.800 -0.024 0.000 1.011 384 D HN -0.170 nan 8.370 nan 0.000 0.517 385 V N 3.245 123.155 119.914 -0.006 0.000 2.287 385 V HA -0.241 3.879 4.120 0.000 0.000 0.248 385 V C 2.238 178.330 176.094 -0.003 0.000 1.053 385 V CA 1.704 64.002 62.300 -0.003 0.000 1.027 385 V CB -0.363 31.458 31.823 -0.003 0.000 0.646 385 V HN 0.566 nan 8.190 nan 0.000 0.447 386 E N -0.005 120.192 120.200 -0.005 0.000 2.118 386 E HA -0.243 4.107 4.350 0.000 0.000 0.195 386 E C 2.322 178.919 176.600 -0.005 0.000 0.992 386 E CA 1.382 57.780 56.400 -0.004 0.000 0.804 386 E CB -0.292 29.405 29.700 -0.006 0.000 0.741 386 E HN 0.630 nan 8.360 nan 0.000 0.458 387 A N 0.833 123.647 122.820 -0.011 0.000 1.873 387 A HA -0.128 4.192 4.320 0.000 0.000 0.215 387 A C 2.493 180.072 177.584 -0.009 0.000 1.186 387 A CA 1.100 53.127 52.037 -0.016 0.000 0.616 387 A CB -0.578 18.405 19.000 -0.030 0.000 0.823 387 A HN 0.114 nan 8.150 nan 0.000 0.442 388 V N 0.082 119.994 119.914 -0.004 0.000 2.407 388 V HA -0.302 3.818 4.120 0.000 0.000 0.248 388 V C 2.615 178.720 176.094 0.018 0.000 1.055 388 V CA 2.218 64.525 62.300 0.011 0.000 1.049 388 V CB -0.886 30.946 31.823 0.015 0.000 0.662 388 V HN 0.635 nan 8.190 nan 0.000 0.455 389 Q N -0.320 119.488 119.800 0.013 0.000 2.119 389 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 389 Q C 2.520 178.532 176.000 0.020 0.000 0.972 389 Q CA 1.639 57.453 55.803 0.018 0.000 0.847 389 Q CB -0.242 28.504 28.738 0.014 0.000 0.903 389 Q HN 0.524 nan 8.270 nan 0.000 0.433 390 K N 1.065 121.471 120.400 0.011 0.000 2.032 390 K HA -0.168 4.152 4.320 0.000 0.000 0.209 390 K C 2.040 178.647 176.600 0.012 0.000 1.048 390 K CA 1.175 57.467 56.287 0.008 0.000 0.927 390 K CB -0.766 31.733 32.500 -0.003 0.000 0.712 390 K HN 0.315 nan 8.250 nan 0.000 0.441 391 L N 1.314 122.545 121.223 0.013 0.000 2.012 391 L HA -0.146 4.194 4.340 0.000 0.000 0.210 391 L C 2.584 179.472 176.870 0.030 0.000 1.073 391 L CA 2.128 56.980 54.840 0.019 0.000 0.748 391 L CB -0.771 41.308 42.059 0.033 0.000 0.891 391 L HN 0.442 nan 8.230 nan 0.000 0.431 392 Q N -0.726 119.096 119.800 0.038 0.000 2.096 392 Q HA -0.281 4.059 4.340 0.000 0.000 0.208 392 Q C 2.040 178.087 176.000 0.078 0.000 0.993 392 Q CA 2.012 57.843 55.803 0.046 0.000 0.862 392 Q CB -0.394 28.366 28.738 0.037 0.000 0.915 392 Q HN 0.600 nan 8.270 nan 0.000 0.416 393 D N -0.216 120.227 120.400 0.072 0.000 2.097 393 D HA -0.119 4.521 4.640 0.000 0.000 0.195 393 D C 1.924 178.259 176.300 0.058 0.000 0.989 393 D CA 0.820 54.871 54.000 0.086 0.000 0.827 393 D CB 0.036 40.864 40.800 0.047 0.000 0.966 393 D HN 0.022 nan 8.370 nan 0.000 0.456 394 V N 1.007 120.936 119.914 0.026 0.000 2.282 394 V HA -0.256 3.864 4.120 0.000 0.000 0.249 394 V C 2.761 178.863 176.094 0.012 0.000 1.057 394 V CA 1.314 63.615 62.300 0.002 0.000 1.032 394 V CB -0.451 31.362 31.823 -0.017 0.000 0.645 394 V HN 0.238 nan 8.190 nan 0.000 0.447 395 L N -0.978 120.263 121.223 0.030 0.000 2.093 395 L HA -0.186 4.154 4.340 0.000 0.000 0.208 395 L C 2.496 179.424 176.870 0.097 0.000 1.085 395 L CA 1.902 56.762 54.840 0.034 0.000 0.755 395 L CB -0.813 41.258 42.059 0.021 0.000 0.904 395 L HN 0.476 nan 8.230 nan 0.000 0.435 396 H N -0.036 119.033 119.070 -0.003 0.000 2.352 396 H HA -0.236 4.320 4.556 0.000 0.000 0.299 396 H C 2.288 177.622 175.328 0.011 0.000 1.097 396 H CA 1.759 57.811 56.048 0.007 0.000 1.311 396 H CB 0.364 30.131 29.762 0.009 0.000 1.377 396 H HN 0.377 nan 8.280 nan 0.000 0.504 397 E N 0.210 120.415 120.200 0.008 0.000 2.072 397 E HA -0.155 4.195 4.350 0.000 0.000 0.191 397 E C 2.391 178.986 176.600 -0.009 0.000 0.985 397 E CA 0.795 57.153 56.400 -0.071 0.000 0.801 397 E CB -0.138 29.525 29.700 -0.062 0.000 0.750 397 E HN 0.554 nan 8.360 nan 0.000 0.452 398 A N 1.266 124.092 122.820 0.010 0.000 1.892 398 A HA -0.225 4.095 4.320 0.000 0.000 0.218 398 A C 2.170 179.792 177.584 0.063 0.000 1.188 398 A CA 1.635 53.680 52.037 0.014 0.000 0.631 398 A CB -0.821 18.170 19.000 -0.015 0.000 0.822 398 A HN 0.407 nan 8.150 nan 0.000 0.447 399 L N -0.665 120.609 121.223 0.084 0.000 2.083 399 L HA -0.186 4.154 4.340 0.000 0.000 0.209 399 L C 2.439 179.404 176.870 0.159 0.000 1.083 399 L CA 2.153 57.070 54.840 0.128 0.000 0.752 399 L CB -0.597 41.545 42.059 0.138 0.000 0.899 399 L HN 0.383 nan 8.230 nan 0.000 0.433 400 Q N -0.196 119.666 119.800 0.103 0.000 2.016 400 Q HA -0.192 4.149 4.340 0.000 0.000 0.200 400 Q C 1.970 178.009 176.000 0.065 0.000 0.978 400 Q CA 1.846 57.688 55.803 0.064 0.000 0.833 400 Q CB -0.555 28.165 28.738 -0.031 0.000 0.895 400 Q HN 0.568 nan 8.270 nan 0.000 0.427 401 D N -0.152 120.279 120.400 0.052 0.000 2.158 401 D HA -0.185 4.455 4.640 0.000 0.000 0.197 401 D C 1.761 178.105 176.300 0.073 0.000 0.995 401 D CA 1.048 55.074 54.000 0.044 0.000 0.846 401 D CB -0.455 40.362 40.800 0.030 0.000 0.941 401 D HN 0.304 nan 8.370 nan 0.000 0.456 402 Y N 1.531 121.840 120.300 0.015 0.000 2.220 402 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 402 Y C 2.049 177.994 175.900 0.077 0.000 1.129 402 Y CA 1.310 59.431 58.100 0.035 0.000 1.161 402 Y CB 0.248 38.728 38.460 0.033 0.000 0.997 402 Y HN -0.159 nan 8.280 nan 0.000 0.522 403 E N 0.169 120.456 120.200 0.147 0.000 2.076 403 E HA -0.100 4.250 4.350 0.000 0.000 0.190 403 E C 2.422 179.044 176.600 0.037 0.000 0.979 403 E CA 0.919 57.389 56.400 0.116 0.000 0.807 403 E CB -0.665 29.130 29.700 0.158 0.000 0.761 403 E HN 0.539 nan 8.360 nan 0.000 0.454 404 A N 1.609 124.443 122.820 0.024 0.000 1.883 404 A HA -0.139 4.181 4.320 0.000 0.000 0.217 404 A C 2.496 180.055 177.584 -0.042 0.000 1.186 404 A CA 2.193 54.230 52.037 0.000 0.000 0.624 404 A CB -1.266 17.736 19.000 0.004 0.000 0.822 404 A HN 0.337 nan 8.150 nan 0.000 0.444 405 G N -1.810 106.940 108.800 -0.083 0.000 2.459 405 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 405 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 405 G C 1.573 176.360 174.900 -0.188 0.000 1.183 405 G CA 1.096 46.120 45.100 -0.127 0.000 0.776 405 G HN 0.477 nan 8.290 nan 0.000 0.552 406 Q N -0.759 118.858 119.800 -0.304 0.000 2.350 406 Q HA 0.098 4.438 4.340 0.000 0.000 0.225 406 Q C 0.078 175.821 176.000 -0.428 0.000 0.878 406 Q CA 0.284 55.854 55.803 -0.388 0.000 0.935 406 Q CB 0.692 29.047 28.738 -0.638 0.000 1.099 406 Q HN 0.583 nan 8.270 nan 0.000 0.527 407 H N 0.127 119.127 119.070 -0.117 0.000 2.439 407 H HA 0.279 4.835 4.556 0.000 0.000 0.228 407 H C 0.909 176.223 175.328 -0.023 0.000 1.423 407 H CA -0.075 55.948 56.048 -0.041 0.000 1.386 407 H CB 0.550 30.312 29.762 -0.000 0.000 1.641 407 H HN 0.089 nan 8.280 nan 0.000 0.508 408 M N 0.176 119.783 119.600 0.012 0.000 2.319 408 M HA -0.100 4.380 4.480 0.000 0.000 0.265 408 M C 2.122 178.441 176.300 0.032 0.000 1.068 408 M CA 1.108 56.417 55.300 0.015 0.000 1.118 408 M CB -0.158 32.434 32.600 -0.013 0.000 1.395 408 M HN 0.367 nan 8.290 nan 0.000 0.435 409 E N 0.932 121.155 120.200 0.038 0.000 2.463 409 E HA -0.180 4.170 4.350 0.000 0.000 0.201 409 E C -0.339 176.298 176.600 0.060 0.000 1.045 409 E CA 1.112 57.539 56.400 0.045 0.000 0.872 409 E CB -0.316 29.412 29.700 0.046 0.000 0.797 409 E HN 0.339 nan 8.360 nan 0.000 0.538 410 D N 0.346 120.793 120.400 0.078 0.000 2.319 410 D HA 0.148 4.788 4.640 0.000 0.000 0.237 410 D C -2.273 174.065 176.300 0.063 0.000 1.353 410 D CA -1.876 52.165 54.000 0.067 0.000 0.992 410 D CB 1.753 42.596 40.800 0.073 0.000 1.368 410 D HN -0.182 nan 8.370 nan 0.000 0.564 411 P HA 0.123 nan 4.420 nan 0.000 0.245 411 P C 0.799 178.125 177.300 0.044 0.000 1.212 411 P CA 0.140 63.265 63.100 0.043 0.000 0.774 411 P CB 0.488 32.207 31.700 0.031 0.000 0.999 412 R N -0.799 119.727 120.500 0.044 0.000 2.335 412 R HA 0.219 4.559 4.340 0.000 0.000 0.210 412 R C 2.299 178.628 176.300 0.047 0.000 0.892 412 R CA -0.236 55.890 56.100 0.043 0.000 1.048 412 R CB -0.057 30.263 30.300 0.034 0.000 1.067 412 R HN -0.015 nan 8.270 nan 0.000 0.524 413 R N 1.195 121.723 120.500 0.046 0.000 2.119 413 R HA -0.216 4.124 4.340 0.000 0.000 0.246 413 R C 1.955 178.287 176.300 0.054 0.000 1.146 413 R CA 1.958 58.078 56.100 0.033 0.000 0.962 413 R CB -0.214 30.087 30.300 0.001 0.000 0.863 413 R HN 0.195 nan 8.270 nan 0.000 0.442 414 A N -0.032 122.835 122.820 0.078 0.000 1.883 414 A HA -0.132 4.188 4.320 0.000 0.000 0.217 414 A C 2.378 180.014 177.584 0.086 0.000 1.186 414 A CA 1.914 54.012 52.037 0.102 0.000 0.624 414 A CB -1.407 17.671 19.000 0.130 0.000 0.822 414 A HN 0.606 nan 8.150 nan 0.000 0.444 415 G N -0.425 108.420 108.800 0.075 0.000 2.418 415 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 415 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 415 G C 1.665 176.588 174.900 0.039 0.000 1.158 415 G CA 1.135 46.269 45.100 0.056 0.000 0.771 415 G HN 0.605 nan 8.290 nan 0.000 0.545 416 K N -0.492 119.931 120.400 0.039 0.000 2.057 416 K HA -0.014 4.306 4.320 0.000 0.000 0.207 416 K C 2.644 179.272 176.600 0.047 0.000 1.049 416 K CA 1.136 57.442 56.287 0.031 0.000 0.931 416 K CB -0.214 32.301 32.500 0.026 0.000 0.714 416 K HN 0.169 nan 8.250 nan 0.000 0.440 417 M N 0.881 120.524 119.600 0.072 0.000 2.067 417 M HA -0.136 4.344 4.480 0.000 0.000 0.260 417 M C 2.243 178.596 176.300 0.088 0.000 1.069 417 M CA 1.609 56.976 55.300 0.113 0.000 1.117 417 M CB -0.949 31.714 32.600 0.105 0.000 1.334 417 M HN 0.157 nan 8.290 nan 0.000 0.407 418 L N -0.966 120.285 121.223 0.046 0.000 2.127 418 L HA -0.200 4.140 4.340 0.000 0.000 0.211 418 L C 2.347 179.222 176.870 0.008 0.000 1.089 418 L CA 0.977 55.822 54.840 0.009 0.000 0.757 418 L CB -0.547 41.489 42.059 -0.038 0.000 0.899 418 L HN 0.326 nan 8.230 nan 0.000 0.434 419 M N -0.632 118.974 119.600 0.011 0.000 2.686 419 M HA -0.084 4.396 4.480 0.000 0.000 0.246 419 M C 1.882 178.172 176.300 -0.016 0.000 1.096 419 M CA 1.236 56.534 55.300 -0.004 0.000 1.076 419 M CB -0.216 32.380 32.600 -0.006 0.000 1.504 419 M HN 0.346 nan 8.290 nan 0.000 0.524 420 T N -2.863 111.690 114.554 -0.001 0.000 3.065 420 T HA 0.140 4.490 4.350 0.000 0.000 0.252 420 T C 1.525 176.229 174.700 0.008 0.000 1.099 420 T CA 0.117 62.193 62.100 -0.039 0.000 1.063 420 T CB -0.187 68.643 68.868 -0.063 0.000 0.948 420 T HN 0.330 nan 8.240 nan 0.000 0.506 421 L N 0.785 122.025 121.223 0.029 0.000 2.141 421 L HA 0.092 4.432 4.340 0.000 0.000 0.209 421 L C -0.469 176.405 176.870 0.007 0.000 1.094 421 L CA 0.908 55.766 54.840 0.030 0.000 0.763 421 L CB -1.426 40.644 42.059 0.019 0.000 0.908 421 L HN 0.214 nan 8.230 nan 0.000 0.437 422 P HA -0.215 nan 4.420 nan 0.000 0.215 422 P C 1.783 179.074 177.300 -0.015 0.000 1.157 422 P CA 1.141 64.234 63.100 -0.013 0.000 0.868 422 P CB 0.055 31.745 31.700 -0.017 0.000 0.788 423 L N -0.961 120.248 121.223 -0.024 0.000 2.083 423 L HA -0.138 4.202 4.340 0.000 0.000 0.209 423 L C 2.136 178.999 176.870 -0.013 0.000 1.083 423 L CA 1.666 56.489 54.840 -0.028 0.000 0.752 423 L CB -1.567 40.459 42.059 -0.055 0.000 0.899 423 L HN -0.123 nan 8.230 nan 0.000 0.433 424 L N -0.370 120.855 121.223 0.004 0.000 2.012 424 L HA -0.208 4.132 4.340 0.000 0.000 0.210 424 L C 2.734 179.600 176.870 -0.005 0.000 1.073 424 L CA 1.973 56.824 54.840 0.019 0.000 0.748 424 L CB -0.744 41.346 42.059 0.052 0.000 0.891 424 L HN 0.316 nan 8.230 nan 0.000 0.431 425 R N -0.462 120.032 120.500 -0.009 0.000 2.081 425 R HA -0.207 4.133 4.340 0.000 0.000 0.235 425 R C 2.398 178.684 176.300 -0.022 0.000 1.131 425 R CA 2.075 58.163 56.100 -0.020 0.000 0.960 425 R CB -0.635 29.657 30.300 -0.014 0.000 0.856 425 R HN 0.657 nan 8.270 nan 0.000 0.436 426 Q N -0.879 118.912 119.800 -0.015 0.000 2.050 426 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 426 Q C 1.463 177.458 176.000 -0.009 0.000 0.980 426 Q CA 2.257 58.053 55.803 -0.011 0.000 0.840 426 Q CB -0.075 28.656 28.738 -0.011 0.000 0.898 426 Q HN 0.421 nan 8.270 nan 0.000 0.424 427 T N 0.330 114.879 114.554 -0.009 0.000 2.708 427 T HA -0.099 4.251 4.350 0.000 0.000 0.266 427 T C 2.028 176.723 174.700 -0.009 0.000 1.037 427 T CA 1.415 63.515 62.100 -0.001 0.000 1.146 427 T CB -0.244 68.626 68.868 0.004 0.000 0.865 427 T HN 0.258 nan 8.240 nan 0.000 0.435 428 S N 1.220 116.895 115.700 -0.041 0.000 2.399 428 S HA -0.114 4.356 4.470 0.000 0.000 0.231 428 S C 2.326 176.873 174.600 -0.089 0.000 1.022 428 S CA 1.356 59.496 58.200 -0.099 0.000 0.983 428 S CB -0.618 62.496 63.200 -0.144 0.000 0.803 428 S HN 0.545 nan 8.310 nan 0.000 0.480 429 T N 1.700 116.227 114.554 -0.045 0.000 2.812 429 T HA -0.024 4.326 4.350 0.000 0.000 0.264 429 T C 1.797 176.513 174.700 0.027 0.000 1.042 429 T CA 1.124 63.214 62.100 -0.017 0.000 1.140 429 T CB -0.146 68.716 68.868 -0.010 0.000 0.870 429 T HN 0.378 nan 8.240 nan 0.000 0.445 430 K N 1.108 121.529 120.400 0.035 0.000 2.063 430 K HA -0.075 4.245 4.320 0.000 0.000 0.208 430 K C 2.437 179.119 176.600 0.137 0.000 1.048 430 K CA 1.308 57.637 56.287 0.069 0.000 0.928 430 K CB -0.298 32.228 32.500 0.043 0.000 0.713 430 K HN 0.281 nan 8.250 nan 0.000 0.442 431 A N 0.279 123.174 122.820 0.125 0.000 1.873 431 A HA -0.096 4.224 4.320 0.000 0.000 0.215 431 A C 2.235 180.000 177.584 0.302 0.000 1.186 431 A CA 1.555 53.732 52.037 0.233 0.000 0.616 431 A CB -0.600 18.462 19.000 0.105 0.000 0.823 431 A HN 0.161 nan 8.150 nan 0.000 0.442 432 V N 0.042 120.031 119.914 0.125 0.000 2.295 432 V HA -0.328 3.792 4.120 0.000 0.000 0.246 432 V C 2.673 178.920 176.094 0.254 0.000 1.049 432 V CA 2.314 64.704 62.300 0.151 0.000 1.024 432 V CB -0.994 30.846 31.823 0.029 0.000 0.648 432 V HN 0.647 nan 8.190 nan 0.000 0.447 433 Q N -0.784 119.130 119.800 0.190 0.000 2.061 433 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 433 Q C 2.269 178.425 176.000 0.258 0.000 0.984 433 Q CA 2.299 58.220 55.803 0.197 0.000 0.846 433 Q CB -0.356 28.464 28.738 0.135 0.000 0.902 433 Q HN 0.767 nan 8.270 nan 0.000 0.421 434 H N -0.277 118.896 119.070 0.172 0.000 2.321 434 H HA -0.136 4.420 4.556 0.000 0.000 0.300 434 H C 1.409 176.780 175.328 0.071 0.000 1.087 434 H CA 1.697 57.804 56.048 0.098 0.000 1.319 434 H CB -0.194 29.606 29.762 0.064 0.000 1.379 434 H HN 0.169 nan 8.280 nan 0.000 0.501 435 F N -1.247 118.778 119.950 0.125 0.000 2.502 435 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 435 F C 1.974 177.853 175.800 0.131 0.000 1.111 435 F CA 0.691 58.765 58.000 0.123 0.000 1.445 435 F CB -0.352 38.839 39.000 0.318 0.000 1.081 435 F HN 0.231 nan 8.300 nan 0.000 0.558 436 Y N 1.079 121.482 120.300 0.172 0.000 2.184 436 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 436 Y C 2.241 178.152 175.900 0.018 0.000 1.129 436 Y CA 1.514 59.673 58.100 0.099 0.000 1.144 436 Y CB -0.559 37.956 38.460 0.093 0.000 0.995 436 Y HN -0.095 nan 8.280 nan 0.000 0.513 437 N N 0.615 119.338 118.700 0.038 0.000 2.149 437 N HA -0.214 4.526 4.740 0.000 0.000 0.188 437 N C 1.932 177.324 175.510 -0.197 0.000 1.019 437 N CA 1.989 54.983 53.050 -0.092 0.000 0.857 437 N CB -0.500 37.939 38.487 -0.079 0.000 0.997 437 N HN 0.443 nan 8.380 nan 0.000 0.426 438 I N 1.277 121.687 120.570 -0.267 0.000 2.179 438 I HA -0.252 3.918 4.170 0.000 0.000 0.242 438 I C 2.471 178.500 176.117 -0.146 0.000 1.088 438 I CA 1.042 62.188 61.300 -0.256 0.000 1.357 438 I CB -0.201 37.573 38.000 -0.376 0.000 1.051 438 I HN 0.133 nan 8.210 nan 0.000 0.409 439 K N 1.358 121.693 120.400 -0.108 0.000 2.074 439 K HA -0.209 4.111 4.320 0.000 0.000 0.209 439 K C 2.149 178.643 176.600 -0.177 0.000 1.048 439 K CA 1.582 57.802 56.287 -0.111 0.000 0.926 439 K CB -0.125 32.291 32.500 -0.139 0.000 0.713 439 K HN 0.299 nan 8.250 nan 0.000 0.444 440 L N 0.635 121.704 121.223 -0.256 0.000 2.093 440 L HA -0.139 4.201 4.340 0.000 0.000 0.208 440 L C 2.177 178.972 176.870 -0.125 0.000 1.085 440 L CA 1.249 55.963 54.840 -0.209 0.000 0.755 440 L CB -0.333 41.596 42.059 -0.217 0.000 0.904 440 L HN 0.289 nan 8.230 nan 0.000 0.435 441 E N 0.039 120.168 120.200 -0.117 0.000 2.204 441 E HA -0.158 4.192 4.350 0.000 0.000 0.195 441 E C 1.504 178.061 176.600 -0.072 0.000 0.990 441 E CA 0.707 57.055 56.400 -0.086 0.000 0.821 441 E CB -0.138 29.506 29.700 -0.093 0.000 0.750 441 E HN 0.602 nan 8.360 nan 0.000 0.477 442 G N 1.017 109.772 108.800 -0.076 0.000 2.148 442 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 442 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 442 G C 0.805 175.677 174.900 -0.046 0.000 0.981 442 G CA 0.854 45.920 45.100 -0.057 0.000 0.670 442 G HN 0.266 nan 8.290 nan 0.000 0.528 443 K N -0.825 119.544 120.400 -0.052 0.000 2.393 443 K HA 0.396 4.716 4.320 0.000 0.000 0.193 443 K C 0.474 177.047 176.600 -0.046 0.000 1.026 443 K CA 0.436 56.696 56.287 -0.045 0.000 1.064 443 K CB 1.006 33.478 32.500 -0.047 0.000 0.833 443 K HN 0.271 nan 8.250 nan 0.000 0.521 444 V N 3.346 123.230 119.914 -0.049 0.000 2.376 444 V HA 0.228 4.348 4.120 0.000 0.000 0.287 444 V C -2.469 173.593 176.094 -0.053 0.000 1.015 444 V CA -2.245 60.024 62.300 -0.052 0.000 0.834 444 V CB 1.199 32.992 31.823 -0.051 0.000 1.001 444 V HN 0.010 nan 8.190 nan 0.000 0.428 445 P HA 0.304 nan 4.420 nan 0.000 0.265 445 P C -0.608 176.601 177.300 -0.152 0.000 1.193 445 P CA 0.216 63.265 63.100 -0.086 0.000 0.765 445 P CB 0.376 32.024 31.700 -0.087 0.000 0.823 446 M N 2.400 121.935 119.600 -0.109 0.000 2.327 446 M HA 0.283 4.763 4.480 0.000 0.000 0.298 446 M C -0.128 176.144 176.300 -0.047 0.000 1.065 446 M CA -0.783 54.451 55.300 -0.109 0.000 0.916 446 M CB 1.870 34.546 32.600 0.126 0.000 1.630 446 M HN 0.370 nan 8.290 nan 0.000 0.442 447 H N 1.627 120.732 119.070 0.059 0.000 2.603 447 H HA 0.161 4.717 4.556 0.000 0.000 0.370 447 H C 0.629 176.005 175.328 0.080 0.000 1.225 447 H CA 0.060 56.139 56.048 0.052 0.000 1.410 447 H CB 0.873 30.651 29.762 0.026 0.000 1.495 447 H HN 0.659 nan 8.280 nan 0.000 0.602 448 K N 0.345 120.859 120.400 0.188 0.000 2.044 448 K HA -0.172 4.148 4.320 0.000 0.000 0.210 448 K C 1.933 178.571 176.600 0.062 0.000 1.049 448 K CA 1.273 57.615 56.287 0.093 0.000 0.927 448 K CB -0.079 32.451 32.500 0.050 0.000 0.713 448 K HN 0.290 nan 8.250 nan 0.000 0.443 449 L N 0.513 121.782 121.223 0.076 0.000 2.027 449 L HA -0.116 4.224 4.340 0.000 0.000 0.206 449 L C 2.081 178.933 176.870 -0.029 0.000 1.074 449 L CA 1.565 56.415 54.840 0.016 0.000 0.745 449 L CB -0.743 41.338 42.059 0.037 0.000 0.898 449 L HN 0.198 nan 8.230 nan 0.000 0.433 450 F N -0.456 119.449 119.950 -0.075 0.000 2.126 450 F HA -0.246 4.281 4.527 0.000 0.000 0.299 450 F C 2.105 177.819 175.800 -0.144 0.000 1.096 450 F CA 1.767 59.696 58.000 -0.117 0.000 1.255 450 F CB -0.237 38.754 39.000 -0.014 0.000 0.997 450 F HN 0.060 nan 8.300 nan 0.000 0.479 451 L N -0.210 121.011 121.223 -0.003 0.000 2.056 451 L HA -0.195 4.145 4.340 0.000 0.000 0.207 451 L C 2.457 179.239 176.870 -0.146 0.000 1.078 451 L CA 1.530 56.336 54.840 -0.058 0.000 0.749 451 L CB -0.702 41.378 42.059 0.035 0.000 0.901 451 L HN 0.149 nan 8.230 nan 0.000 0.433 452 E N -0.408 119.702 120.200 -0.150 0.000 2.085 452 E HA -0.251 4.099 4.350 0.000 0.000 0.194 452 E C 2.271 178.693 176.600 -0.296 0.000 0.994 452 E CA 1.344 57.643 56.400 -0.169 0.000 0.801 452 E CB 0.031 29.649 29.700 -0.137 0.000 0.743 452 E HN 0.346 nan 8.360 nan 0.000 0.453 453 M N 0.023 119.294 119.600 -0.548 0.000 2.099 453 M HA -0.120 4.360 4.480 0.000 0.000 0.262 453 M C 2.355 178.229 176.300 -0.710 0.000 1.067 453 M CA 0.927 55.648 55.300 -0.964 0.000 1.124 453 M CB -1.028 30.390 32.600 -1.969 0.000 1.353 453 M HN 0.155 nan 8.290 nan 0.000 0.410 454 L N 0.826 121.697 121.223 -0.587 0.000 2.127 454 L HA -0.141 4.199 4.340 0.000 0.000 0.211 454 L C 1.621 178.543 176.870 0.087 0.000 1.089 454 L CA 1.865 56.645 54.840 -0.101 0.000 0.757 454 L CB -0.614 41.355 42.059 -0.150 0.000 0.899 454 L HN 0.375 nan 8.230 nan 0.000 0.434 455 E N -0.969 119.239 120.200 0.014 0.000 2.476 455 E HA 0.288 4.638 4.350 0.000 0.000 0.196 455 E C 0.387 176.995 176.600 0.013 0.000 1.029 455 E CA 0.060 56.517 56.400 0.095 0.000 0.896 455 E CB 0.290 30.039 29.700 0.080 0.000 1.012 455 E HN 0.458 nan 8.360 nan 0.000 0.475 456 A N 1.535 124.336 122.820 -0.032 0.000 2.302 456 A HA 0.600 4.920 4.320 0.000 0.000 0.285 456 A C 0.517 178.098 177.584 -0.005 0.000 1.105 456 A CA 0.234 52.249 52.037 -0.037 0.000 0.816 456 A CB 0.321 19.280 19.000 -0.068 0.000 1.067 456 A HN 0.180 nan 8.150 nan 0.000 0.489 457 K N 0.000 120.389 120.400 -0.018 0.000 2.780 457 K HA 0.000 4.320 4.320 0.000 0.000 0.191 457 K CA 0.000 56.299 56.287 0.021 0.000 0.838 457 K CB 0.000 32.584 32.500 0.141 0.000 1.064 457 K HN 0.000 nan 8.250 nan 0.000 0.543