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 3ms9_1_A DATA FIRST_RESID 224 DATA SEQUENCE AMDPXXPNYD KWEMERTDIT MKHKLGGGQY GEVYEGVWKK YSLTVAVKTL DATA SEQUENCE XXXXXXVEEF LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL DATA SEQUENCE LDYLRECNRQ EVSAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE DATA SEQUENCE NHLVKVADFG LSRLXXGDTY TAHAGAKFPI KWTAPESLAY NKFSIKSDVW DATA SEQUENCE AFGVLLWEIA TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR DATA SEQUENCE ACWQWNPSDR PSFAEIHQAF ETMFQ 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 224 A HA 0.000 nan 4.320 nan 0.000 0.244 224 A C 0.000 177.622 177.584 0.063 0.000 1.274 224 A CA 0.000 52.066 52.037 0.048 0.000 0.836 224 A CB 0.000 19.058 19.000 0.097 0.000 0.831 225 M N 1.464 121.104 119.600 0.067 0.000 2.368 225 M HA 0.357 4.838 4.480 0.000 0.000 0.311 225 M C -0.724 175.749 176.300 0.288 0.000 1.168 225 M CA -0.429 54.948 55.300 0.128 0.000 1.044 225 M CB 0.748 33.361 32.600 0.021 0.000 1.506 225 M HN 0.662 nan 8.290 nan 0.000 0.475 226 D N 2.549 123.088 120.400 0.233 0.000 2.233 226 D HA 0.395 5.035 4.640 0.000 0.000 0.240 226 D C -2.139 174.211 176.300 0.084 0.000 1.074 226 D CA -0.966 53.117 54.000 0.140 0.000 0.838 226 D CB 0.944 41.784 40.800 0.066 0.000 1.124 226 D HN 0.297 nan 8.370 nan 0.000 0.475 231 N N -0.140 118.610 118.700 0.084 0.000 2.747 231 N HA -0.220 4.521 4.740 0.000 0.000 0.249 231 N C -0.280 175.284 175.510 0.090 0.000 1.107 231 N CA 0.701 53.794 53.050 0.072 0.000 0.707 231 N CB -2.158 36.353 38.487 0.040 0.000 1.054 231 N HN 0.656 nan 8.380 nan 0.000 0.555 232 Y N 1.449 121.756 120.300 0.012 0.000 2.511 232 Y HA 0.251 4.801 4.550 0.001 0.000 0.332 232 Y C 0.300 176.211 175.900 0.019 0.000 1.177 232 Y CA 0.106 58.212 58.100 0.010 0.000 1.422 232 Y CB 0.590 39.051 38.460 0.001 0.000 1.271 232 Y HN 0.114 nan 8.280 nan 0.000 0.550 233 D N 5.560 125.585 120.400 -0.625 0.000 2.575 233 D HA 0.122 4.763 4.640 0.000 0.000 0.250 233 D C 0.108 175.987 176.300 -0.701 0.000 1.279 233 D CA -0.658 53.093 54.000 -0.414 0.000 0.925 233 D CB 1.185 41.905 40.800 -0.134 0.000 1.261 233 D HN 0.757 nan 8.370 nan 0.000 0.567 234 K N 1.930 121.965 120.400 -0.608 0.000 2.442 234 K HA -0.073 4.247 4.320 0.000 0.000 0.198 234 K C 0.817 177.180 176.600 -0.394 0.000 1.044 234 K CA 0.646 56.630 56.287 -0.506 0.000 0.948 234 K CB 0.007 32.333 32.500 -0.289 0.000 0.762 234 K HN 0.373 nan 8.250 nan 0.000 0.472 235 W N 2.067 123.276 121.300 -0.151 0.000 2.942 235 W HA 0.153 4.813 4.660 0.001 0.000 0.263 235 W C 0.168 176.630 176.519 -0.095 0.000 1.296 235 W CA -0.635 56.662 57.345 -0.080 0.000 1.504 235 W CB 0.457 29.875 29.460 -0.069 0.000 1.096 235 W HN -0.099 nan 8.180 nan 0.000 0.639 236 E N 2.030 122.251 120.200 0.036 0.000 2.366 236 E HA 0.098 4.448 4.350 0.000 0.000 0.266 236 E C 0.214 176.807 176.600 -0.012 0.000 1.015 236 E CA 0.518 56.908 56.400 -0.016 0.000 0.906 236 E CB 0.311 29.960 29.700 -0.084 0.000 0.979 236 E HN 0.229 nan 8.360 nan 0.000 0.443 237 M N 0.107 119.698 119.600 -0.015 0.000 2.727 237 M HA 0.501 4.981 4.480 0.000 0.000 0.300 237 M C -0.133 176.142 176.300 -0.042 0.000 1.246 237 M CA -1.244 54.045 55.300 -0.018 0.000 0.835 237 M CB 1.433 33.992 32.600 -0.068 0.000 1.755 237 M HN -0.116 nan 8.290 nan 0.000 0.473 238 E N 1.709 121.898 120.200 -0.019 0.000 2.104 238 E HA 0.152 4.503 4.350 0.000 0.000 0.278 238 E C 0.858 177.424 176.600 -0.057 0.000 1.127 238 E CA 0.241 56.626 56.400 -0.024 0.000 0.897 238 E CB 0.482 30.195 29.700 0.021 0.000 1.043 238 E HN 0.715 nan 8.360 nan 0.000 0.410 239 R N 2.446 122.887 120.500 -0.099 0.000 2.140 239 R HA -0.253 4.087 4.340 0.000 0.000 0.250 239 R C 1.535 177.822 176.300 -0.022 0.000 1.150 239 R CA 2.311 58.337 56.100 -0.123 0.000 0.966 239 R CB -0.405 29.735 30.300 -0.267 0.000 0.869 239 R HN 0.641 nan 8.270 nan 0.000 0.445 240 T N -2.190 112.352 114.554 -0.019 0.000 2.977 240 T HA -0.086 4.264 4.350 0.000 0.000 0.271 240 T C 1.148 175.869 174.700 0.035 0.000 1.105 240 T CA 1.411 63.517 62.100 0.010 0.000 1.116 240 T CB -0.193 68.678 68.868 0.006 0.000 0.878 240 T HN 0.212 nan 8.240 nan 0.000 0.509 241 D N 0.958 121.381 120.400 0.037 0.000 2.264 241 D HA 0.151 4.791 4.640 0.000 0.000 0.208 241 D C 0.244 176.600 176.300 0.093 0.000 0.966 241 D CA 0.541 54.599 54.000 0.096 0.000 0.864 241 D CB -0.175 40.693 40.800 0.113 0.000 0.933 241 D HN 0.502 nan 8.370 nan 0.000 0.499 242 I N 0.440 121.025 120.570 0.025 0.000 2.339 242 I HA 0.115 4.285 4.170 0.000 0.000 0.290 242 I C 0.006 176.149 176.117 0.044 0.000 0.994 242 I CA -0.275 61.042 61.300 0.028 0.000 1.191 242 I CB 1.924 39.914 38.000 -0.017 0.000 1.343 242 I HN -0.356 nan 8.210 nan 0.000 0.458 243 T N 7.334 121.912 114.554 0.041 0.000 2.729 243 T HA 0.339 4.690 4.350 0.000 0.000 0.296 243 T C 0.212 174.900 174.700 -0.021 0.000 0.928 243 T CA -0.456 61.654 62.100 0.016 0.000 1.045 243 T CB 0.253 69.134 68.868 0.020 0.000 0.902 243 T HN 0.268 nan 8.240 nan 0.000 0.500 244 M N 4.284 123.857 119.600 -0.045 0.000 2.146 244 M HA 0.317 4.797 4.480 0.000 0.000 0.352 244 M C 0.552 176.812 176.300 -0.067 0.000 1.343 244 M CA -0.044 55.196 55.300 -0.101 0.000 1.115 244 M CB 0.665 33.153 32.600 -0.187 0.000 1.657 244 M HN 0.566 nan 8.290 nan 0.000 0.471 245 K N 1.634 121.992 120.400 -0.069 0.000 2.385 245 K HA 0.391 4.712 4.320 0.000 0.000 0.274 245 K C -0.073 176.549 176.600 0.036 0.000 0.981 245 K CA -0.688 55.575 56.287 -0.039 0.000 1.400 245 K CB 0.169 32.613 32.500 -0.094 0.000 2.019 245 K HN 0.673 nan 8.250 nan 0.000 0.855 246 H N 0.257 119.409 119.070 0.137 0.000 2.546 246 H HA 0.269 4.825 4.556 0.001 0.000 0.365 246 H C -0.651 174.765 175.328 0.146 0.000 1.220 246 H CA -0.786 55.358 56.048 0.160 0.000 1.386 246 H CB 0.378 30.183 29.762 0.072 0.000 1.510 246 H HN 0.128 nan 8.280 nan 0.000 0.591 247 K N 0.712 121.164 120.400 0.085 0.000 2.524 247 K HA -0.013 4.308 4.320 0.000 0.000 0.279 247 K C -0.446 176.167 176.600 0.022 0.000 0.993 247 K CA -0.215 55.911 56.287 -0.268 0.000 1.030 247 K CB 0.281 32.635 32.500 -0.244 0.000 0.891 247 K HN 0.334 nan 8.250 nan 0.000 0.488 248 L N 2.001 123.189 121.223 -0.059 0.000 2.418 248 L HA 0.249 4.590 4.340 0.000 0.000 0.265 248 L C 0.863 177.842 176.870 0.180 0.000 1.143 248 L CA 1.019 55.931 54.840 0.119 0.000 0.809 248 L CB 0.778 42.877 42.059 0.066 0.000 1.124 248 L HN 0.885 nan 8.230 nan 0.000 0.456 249 G N 2.967 111.892 108.800 0.209 0.000 2.395 249 G HA2 -0.081 3.879 3.960 0.000 0.000 0.300 249 G HA3 -0.081 3.879 3.960 0.000 0.000 0.300 249 G C 0.964 175.857 174.900 -0.011 0.000 0.998 249 G CA 0.897 46.068 45.100 0.118 0.000 1.046 249 G HN 1.858 nan 8.290 nan 0.000 0.513 250 G N -1.271 107.540 108.800 0.019 0.000 2.233 250 G HA2 0.187 4.148 3.960 0.000 0.000 0.270 250 G HA3 0.187 4.148 3.960 0.000 0.000 0.270 250 G C 2.002 176.871 174.900 -0.051 0.000 1.011 250 G CA 0.943 46.032 45.100 -0.018 0.000 0.762 250 G HN 2.686 nan 8.290 nan 0.000 0.511 251 G N -1.089 107.671 108.800 -0.066 0.000 2.176 251 G HA2 -0.246 3.715 3.960 0.000 0.000 0.253 251 G HA3 -0.246 3.715 3.960 0.000 0.000 0.253 251 G C 1.150 175.960 174.900 -0.150 0.000 0.979 251 G CA 1.191 46.234 45.100 -0.095 0.000 0.641 251 G HN 1.811 nan 8.290 nan 0.000 0.530 252 Q N -0.910 118.732 119.800 -0.264 0.000 2.437 252 Q HA 0.052 4.392 4.340 0.000 0.000 0.210 252 Q C 1.704 177.387 176.000 -0.529 0.000 0.972 252 Q CA 1.411 56.965 55.803 -0.415 0.000 0.903 252 Q CB -0.260 28.146 28.738 -0.554 0.000 0.967 252 Q HN 0.670 nan 8.270 nan 0.000 0.486 253 Y N 0.404 120.622 120.300 -0.137 0.000 2.467 253 Y HA 0.333 4.883 4.550 0.001 0.000 0.250 253 Y C 1.390 177.226 175.900 -0.107 0.000 1.155 253 Y CA -0.132 57.868 58.100 -0.166 0.000 1.249 253 Y CB 1.017 39.308 38.460 -0.282 0.000 1.146 253 Y HN 0.349 nan 8.280 nan 0.000 0.524 254 G N 0.780 109.582 108.800 0.003 0.000 2.498 254 G HA2 -0.263 3.697 3.960 0.000 0.000 0.245 254 G HA3 -0.263 3.697 3.960 0.000 0.000 0.245 254 G C -0.197 174.678 174.900 -0.041 0.000 1.204 254 G CA -0.461 44.638 45.100 -0.002 0.000 0.933 254 G HN 0.166 nan 8.290 nan 0.000 0.574 255 E N 0.916 121.123 120.200 0.011 0.000 2.467 255 E HA 0.360 4.710 4.350 0.000 0.000 0.321 255 E C 0.127 176.736 176.600 0.016 0.000 1.388 255 E CA 0.265 56.685 56.400 0.033 0.000 1.508 255 E CB -0.038 29.764 29.700 0.169 0.000 1.250 255 E HN 0.502 nan 8.360 nan 0.000 0.500 256 V N 1.964 121.766 119.914 -0.187 0.000 2.495 256 V HA 0.347 4.468 4.120 0.000 0.000 0.298 256 V C -0.644 175.217 176.094 -0.387 0.000 1.031 256 V CA -0.852 61.363 62.300 -0.143 0.000 0.871 256 V CB 1.010 32.771 31.823 -0.103 0.000 0.988 256 V HN 0.221 nan 8.190 nan 0.000 0.432 257 Y N 1.231 121.482 120.300 -0.082 0.000 2.485 257 Y HA 0.466 5.016 4.550 0.000 0.000 0.345 257 Y C 0.365 176.174 175.900 -0.152 0.000 0.998 257 Y CA -0.880 57.143 58.100 -0.128 0.000 1.059 257 Y CB 1.529 39.890 38.460 -0.166 0.000 1.234 257 Y HN 0.664 nan 8.280 nan 0.000 0.461 258 E N 1.128 121.260 120.200 -0.114 0.000 2.373 258 E HA 0.504 4.854 4.350 0.000 0.000 0.267 258 E C -0.382 176.124 176.600 -0.156 0.000 1.032 258 E CA -0.143 56.147 56.400 -0.184 0.000 0.889 258 E CB 0.645 30.090 29.700 -0.424 0.000 0.984 258 E HN 0.894 nan 8.360 nan 0.000 0.425 259 G N 1.547 110.272 108.800 -0.125 0.000 2.660 259 G HA2 0.501 4.461 3.960 0.000 0.000 0.294 259 G HA3 0.501 4.461 3.960 0.000 0.000 0.294 259 G C -1.478 173.395 174.900 -0.045 0.000 1.369 259 G CA -0.563 44.490 45.100 -0.079 0.000 0.912 259 G HN 0.430 nan 8.290 nan 0.000 0.479 260 V N 1.004 120.923 119.914 0.009 0.000 2.444 260 V HA 0.349 4.469 4.120 0.000 0.000 0.294 260 V C -0.932 175.282 176.094 0.199 0.000 1.022 260 V CA -0.878 61.469 62.300 0.078 0.000 0.850 260 V CB 1.822 33.671 31.823 0.042 0.000 0.992 260 V HN 0.729 nan 8.190 nan 0.000 0.426 261 W N 5.659 126.988 121.300 0.048 0.000 2.430 261 W HA 0.349 5.009 4.660 0.000 0.000 0.380 261 W C 1.082 177.647 176.519 0.077 0.000 1.045 261 W CA -1.259 56.145 57.345 0.099 0.000 1.547 261 W CB 0.218 29.784 29.460 0.177 0.000 1.554 261 W HN 0.704 nan 8.180 nan 0.000 0.378 262 K N 2.565 123.177 120.400 0.354 0.000 2.074 262 K HA -0.266 4.055 4.320 0.000 0.000 0.209 262 K C 2.006 178.624 176.600 0.030 0.000 1.048 262 K CA 1.728 58.101 56.287 0.143 0.000 0.926 262 K CB 0.007 32.569 32.500 0.104 0.000 0.713 262 K HN 0.272 nan 8.250 nan 0.000 0.444 263 K N 0.261 120.644 120.400 -0.028 0.000 2.288 263 K HA -0.122 4.199 4.320 0.000 0.000 0.201 263 K C 0.844 177.052 176.600 -0.653 0.000 1.048 263 K CA 1.211 57.309 56.287 -0.314 0.000 0.956 263 K CB 0.195 32.502 32.500 -0.322 0.000 0.746 263 K HN 0.249 nan 8.250 nan 0.000 0.461 264 Y N 0.105 120.215 120.300 -0.317 0.000 2.467 264 Y HA 0.184 4.735 4.550 0.000 0.000 0.250 264 Y C 0.444 176.249 175.900 -0.158 0.000 1.155 264 Y CA -0.197 57.709 58.100 -0.324 0.000 1.249 264 Y CB 0.802 38.914 38.460 -0.580 0.000 1.146 264 Y HN -0.079 nan 8.280 nan 0.000 0.524 265 S N 1.148 116.854 115.700 0.010 0.000 3.682 265 S HA -0.217 4.254 4.470 0.000 0.000 0.354 265 S C -0.501 174.131 174.600 0.054 0.000 1.034 265 S CA 0.544 58.762 58.200 0.030 0.000 1.084 265 S CB -1.679 61.525 63.200 0.006 0.000 0.903 265 S HN 0.402 nan 8.310 nan 0.000 0.470 266 L N 0.970 122.258 121.223 0.108 0.000 2.356 266 L HA 0.631 4.972 4.340 0.000 0.000 0.277 266 L C 0.119 177.062 176.870 0.122 0.000 0.996 266 L CA 0.004 54.909 54.840 0.108 0.000 0.822 266 L CB 1.864 43.988 42.059 0.108 0.000 1.256 266 L HN 0.091 nan 8.230 nan 0.000 0.413 267 T N 4.685 119.257 114.554 0.030 0.000 2.884 267 T HA 0.554 4.904 4.350 0.000 0.000 0.298 267 T C -0.223 174.499 174.700 0.036 0.000 0.998 267 T CA 0.053 62.107 62.100 -0.077 0.000 1.124 267 T CB 0.847 69.517 68.868 -0.330 0.000 0.931 267 T HN 0.624 nan 8.240 nan 0.000 0.531 268 V N -0.115 119.827 119.914 0.046 0.000 3.160 268 V HA 1.005 5.125 4.120 0.000 0.000 0.310 268 V C -0.607 175.573 176.094 0.144 0.000 1.181 268 V CA -1.609 60.782 62.300 0.153 0.000 1.047 268 V CB 1.693 33.613 31.823 0.161 0.000 1.068 268 V HN 0.970 nan 8.190 nan 0.000 0.441 269 A N 1.334 124.250 122.820 0.159 0.000 2.305 269 A HA 0.868 5.188 4.320 0.000 0.000 0.322 269 A C -0.653 176.937 177.584 0.010 0.000 1.187 269 A CA -0.643 51.452 52.037 0.096 0.000 0.825 269 A CB 1.366 20.392 19.000 0.043 0.000 1.164 269 A HN 1.526 nan 8.150 nan 0.000 0.498 270 V N 3.138 123.039 119.914 -0.022 0.000 2.447 270 V HA 0.318 4.438 4.120 0.000 0.000 0.292 270 V C -0.006 176.083 176.094 -0.008 0.000 1.021 270 V CA -0.668 61.582 62.300 -0.083 0.000 0.850 270 V CB 1.307 32.963 31.823 -0.279 0.000 1.005 270 V HN 0.949 nan 8.190 nan 0.000 0.426 271 K N 2.705 123.135 120.400 0.050 0.000 2.234 271 K HA 0.635 4.956 4.320 0.000 0.000 0.282 271 K C -0.235 176.570 176.600 0.341 0.000 1.039 271 K CA -0.035 56.355 56.287 0.171 0.000 0.928 271 K CB 1.447 34.032 32.500 0.142 0.000 1.039 271 K HN 0.751 nan 8.250 nan 0.000 0.470 272 T N 2.953 117.712 114.554 0.343 0.000 2.907 272 T HA 0.641 4.991 4.350 0.000 0.000 0.290 272 T C -1.532 173.243 174.700 0.125 0.000 1.066 272 T CA -0.789 61.480 62.100 0.282 0.000 1.012 272 T CB 1.064 70.045 68.868 0.188 0.000 1.184 272 T HN 0.549 nan 8.240 nan 0.000 0.522 281 E N 1.114 121.391 120.200 0.129 0.000 2.085 281 E HA -0.270 4.081 4.350 0.000 0.000 0.194 281 E C 1.925 178.585 176.600 0.100 0.000 0.994 281 E CA 2.003 58.465 56.400 0.102 0.000 0.801 281 E CB 0.035 29.772 29.700 0.062 0.000 0.743 281 E HN 0.677 nan 8.360 nan 0.000 0.453 282 E N -0.119 120.141 120.200 0.101 0.000 2.058 282 E HA -0.208 4.143 4.350 0.000 0.000 0.194 282 E C 1.840 178.495 176.600 0.092 0.000 0.997 282 E CA 1.081 57.526 56.400 0.075 0.000 0.801 282 E CB -0.174 29.569 29.700 0.072 0.000 0.746 282 E HN 0.207 nan 8.360 nan 0.000 0.450 283 F N 0.919 120.889 119.950 0.034 0.000 2.146 283 F HA -0.126 4.401 4.527 0.000 0.000 0.298 283 F C 1.909 177.715 175.800 0.010 0.000 1.096 283 F CA 1.117 59.144 58.000 0.046 0.000 1.275 283 F CB 0.091 39.165 39.000 0.124 0.000 1.008 283 F HN -0.076 nan 8.300 nan 0.000 0.480 284 L N 0.118 121.500 121.223 0.265 0.000 2.156 284 L HA -0.159 4.181 4.340 0.000 0.000 0.208 284 L C 2.454 179.310 176.870 -0.023 0.000 1.095 284 L CA 1.241 56.136 54.840 0.092 0.000 0.770 284 L CB -0.677 41.435 42.059 0.088 0.000 0.914 284 L HN 0.098 nan 8.230 nan 0.000 0.439 285 K N 0.644 121.038 120.400 -0.011 0.000 2.097 285 K HA -0.247 4.073 4.320 0.000 0.000 0.206 285 K C 2.034 178.566 176.600 -0.114 0.000 1.049 285 K CA 1.555 57.815 56.287 -0.045 0.000 0.933 285 K CB 0.054 32.540 32.500 -0.023 0.000 0.717 285 K HN 0.269 nan 8.250 nan 0.000 0.442 286 E N -0.024 120.078 120.200 -0.164 0.000 2.051 286 E HA -0.200 4.151 4.350 0.000 0.000 0.192 286 E C 1.824 178.244 176.600 -0.300 0.000 0.991 286 E CA 1.077 57.325 56.400 -0.254 0.000 0.799 286 E CB -0.158 29.351 29.700 -0.320 0.000 0.748 286 E HN 0.418 nan 8.360 nan 0.000 0.449 287 A N 1.403 124.026 122.820 -0.329 0.000 1.883 287 A HA -0.185 4.135 4.320 0.000 0.000 0.217 287 A C 2.445 179.864 177.584 -0.275 0.000 1.186 287 A CA 2.127 53.973 52.037 -0.319 0.000 0.624 287 A CB -0.977 17.863 19.000 -0.267 0.000 0.822 287 A HN 0.440 nan 8.150 nan 0.000 0.444 288 A N -0.732 121.975 122.820 -0.188 0.000 1.917 288 A HA -0.071 4.249 4.320 0.000 0.000 0.219 288 A C 2.260 179.760 177.584 -0.140 0.000 1.182 288 A CA 1.967 53.922 52.037 -0.136 0.000 0.633 288 A CB -1.013 17.947 19.000 -0.067 0.000 0.819 288 A HN 0.438 nan 8.150 nan 0.000 0.448 289 V N -0.212 119.600 119.914 -0.171 0.000 2.343 289 V HA -0.300 3.820 4.120 0.000 0.000 0.247 289 V C 2.617 178.525 176.094 -0.310 0.000 1.051 289 V CA 2.239 64.405 62.300 -0.222 0.000 1.036 289 V CB -0.592 31.051 31.823 -0.300 0.000 0.654 289 V HN 0.597 nan 8.190 nan 0.000 0.451 290 M N -0.896 118.502 119.600 -0.337 0.000 2.296 290 M HA -0.168 4.313 4.480 0.000 0.000 0.265 290 M C 2.063 178.122 176.300 -0.402 0.000 1.064 290 M CA 1.562 56.642 55.300 -0.366 0.000 1.109 290 M CB -0.382 31.988 32.600 -0.384 0.000 1.396 290 M HN 0.232 nan 8.290 nan 0.000 0.430 291 K N 0.146 120.289 120.400 -0.427 0.000 2.365 291 K HA -0.103 4.217 4.320 0.000 0.000 0.199 291 K C 1.327 177.891 176.600 -0.059 0.000 1.045 291 K CA 0.843 56.867 56.287 -0.440 0.000 0.962 291 K CB 0.038 32.310 32.500 -0.380 0.000 0.759 291 K HN 0.397 nan 8.250 nan 0.000 0.469 292 E N 0.678 120.866 120.200 -0.021 0.000 2.474 292 E HA 0.065 4.415 4.350 0.000 0.000 0.194 292 E C 0.219 176.934 176.600 0.192 0.000 1.041 292 E CA 0.048 56.530 56.400 0.137 0.000 0.874 292 E CB 0.318 30.172 29.700 0.257 0.000 0.914 292 E HN 0.332 nan 8.360 nan 0.000 0.498 293 I N -1.656 118.957 120.570 0.072 0.000 2.474 293 I HA 0.544 4.715 4.170 0.000 0.000 0.294 293 I C -0.821 175.358 176.117 0.104 0.000 1.005 293 I CA -1.024 60.388 61.300 0.187 0.000 1.113 293 I CB 1.812 39.866 38.000 0.090 0.000 1.289 293 I HN -0.280 nan 8.210 nan 0.000 0.436 294 K N 5.271 125.739 120.400 0.113 0.000 2.619 294 K HA 0.428 4.748 4.320 0.000 0.000 0.251 294 K C -1.888 174.486 176.600 -0.377 0.000 0.987 294 K CA -0.525 55.720 56.287 -0.070 0.000 0.844 294 K CB 1.407 33.932 32.500 0.042 0.000 1.237 294 K HN 0.903 nan 8.250 nan 0.000 0.447 295 H N 4.121 122.920 119.070 -0.453 0.000 3.079 295 H HA 0.229 4.786 4.556 0.000 0.000 0.356 295 H C -2.524 172.635 175.328 -0.282 0.000 1.221 295 H CA -1.432 54.296 56.048 -0.533 0.000 1.185 295 H CB 2.451 31.698 29.762 -0.858 0.000 1.882 295 H HN 0.341 nan 8.280 nan 0.000 0.543 296 P HA 0.002 nan 4.420 nan 0.000 0.225 296 P C -0.030 177.212 177.300 -0.096 0.000 1.148 296 P CA 1.175 64.103 63.100 -0.286 0.000 0.779 296 P CB 0.303 31.806 31.700 -0.327 0.000 0.780 297 N N -1.501 117.298 118.700 0.165 0.000 2.235 297 N HA 0.204 4.944 4.740 0.000 0.000 0.231 297 N C -0.417 175.099 175.510 0.009 0.000 1.177 297 N CA -0.109 52.995 53.050 0.091 0.000 0.874 297 N CB 0.238 38.770 38.487 0.074 0.000 1.097 297 N HN 0.061 nan 8.380 nan 0.000 0.518 298 L N 0.760 121.983 121.223 0.000 0.000 2.322 298 L HA 0.433 4.774 4.340 0.000 0.000 0.281 298 L C 0.015 176.837 176.870 -0.080 0.000 1.014 298 L CA -1.084 53.709 54.840 -0.078 0.000 0.815 298 L CB 1.980 43.978 42.059 -0.101 0.000 1.247 298 L HN -0.091 nan 8.230 nan 0.000 0.421 299 V N 3.277 123.136 119.914 -0.092 0.000 2.617 299 V HA -0.064 4.056 4.120 0.000 0.000 0.304 299 V C 0.132 176.181 176.094 -0.074 0.000 1.040 299 V CA 0.107 62.363 62.300 -0.073 0.000 1.149 299 V CB 1.281 33.063 31.823 -0.067 0.000 0.914 299 V HN 0.849 nan 8.190 nan 0.000 0.487 300 Q N 5.226 124.999 119.800 -0.045 0.000 2.296 300 Q HA 0.385 4.725 4.340 0.000 0.000 0.257 300 Q C -0.776 175.207 176.000 -0.028 0.000 0.942 300 Q CA -0.293 55.491 55.803 -0.031 0.000 0.939 300 Q CB 1.337 30.079 28.738 0.006 0.000 1.198 300 Q HN 0.811 nan 8.270 nan 0.000 0.429 301 L N 4.978 126.148 121.223 -0.088 0.000 2.410 301 L HA 0.153 4.493 4.340 0.000 0.000 0.273 301 L C -0.390 176.508 176.870 0.047 0.000 1.152 301 L CA 0.771 55.526 54.840 -0.140 0.000 0.855 301 L CB 0.376 42.180 42.059 -0.424 0.000 1.129 301 L HN 0.981 nan 8.230 nan 0.000 0.463 302 L N 4.385 125.682 121.223 0.123 0.000 2.537 302 L HA 0.517 4.857 4.340 0.000 0.000 0.224 302 L C 0.934 178.027 176.870 0.372 0.000 1.065 302 L CA 0.389 55.415 54.840 0.310 0.000 0.860 302 L CB 0.046 42.293 42.059 0.314 0.000 1.086 302 L HN 0.858 nan 8.230 nan 0.000 0.482 303 G N -0.286 108.633 108.800 0.198 0.000 2.349 303 G HA2 0.456 4.416 3.960 0.000 0.000 0.294 303 G HA3 0.456 4.416 3.960 0.000 0.000 0.294 303 G C -1.857 173.082 174.900 0.066 0.000 1.380 303 G CA 0.046 45.273 45.100 0.211 0.000 0.811 303 G HN -0.127 nan 8.290 nan 0.000 0.519 304 V N -3.943 116.015 119.914 0.074 0.000 3.114 304 V HA 0.814 4.935 4.120 0.000 0.000 0.308 304 V C -0.639 175.470 176.094 0.024 0.000 1.168 304 V CA -1.121 61.205 62.300 0.043 0.000 1.015 304 V CB 1.557 33.374 31.823 -0.010 0.000 1.050 304 V HN 1.281 nan 8.190 nan 0.000 0.433 305 C N 2.203 121.522 119.300 0.033 0.000 2.521 305 C HA 0.699 5.160 4.460 0.000 0.000 0.291 305 C C 0.922 175.858 174.990 -0.091 0.000 1.074 305 C CA 0.328 59.306 59.018 -0.067 0.000 1.495 305 C CB -0.104 27.509 27.740 -0.212 0.000 1.862 305 C HN 1.089 nan 8.230 nan 0.000 0.418 306 T N -1.625 112.806 114.554 -0.206 0.000 3.393 306 T HA 0.179 4.530 4.350 0.000 0.000 0.298 306 T C 1.135 175.585 174.700 -0.417 0.000 1.004 306 T CA -0.296 61.446 62.100 -0.597 0.000 0.956 306 T CB 0.177 68.649 68.868 -0.659 0.000 1.182 306 T HN 0.326 nan 8.240 nan 0.000 0.497 307 R N 2.257 122.683 120.500 -0.124 0.000 2.048 307 R HA 0.284 4.624 4.340 0.000 0.000 0.224 307 R C 0.376 176.762 176.300 0.144 0.000 1.163 307 R CA 1.042 57.133 56.100 -0.015 0.000 0.956 307 R CB -0.126 30.164 30.300 -0.017 0.000 0.849 307 R HN 0.652 nan 8.270 nan 0.000 0.435 308 E N 0.444 120.748 120.200 0.173 0.000 2.227 308 E HA 0.411 4.761 4.350 0.000 0.000 0.268 308 E C -2.609 174.119 176.600 0.213 0.000 0.907 308 E CA -2.509 53.987 56.400 0.161 0.000 0.786 308 E CB 1.232 30.948 29.700 0.027 0.000 1.191 308 E HN -0.064 nan 8.360 nan 0.000 0.411 309 P HA 0.123 nan 4.420 nan 0.000 0.272 309 P C -2.391 174.803 177.300 -0.177 0.000 1.230 309 P CA -1.163 61.736 63.100 -0.336 0.000 0.788 309 P CB -0.316 31.086 31.700 -0.496 0.000 0.949 310 P HA 0.223 nan 4.420 nan 0.000 0.286 310 P C -0.638 176.616 177.300 -0.076 0.000 1.269 310 P CA -0.097 62.887 63.100 -0.194 0.000 0.787 310 P CB 0.373 32.028 31.700 -0.076 0.000 0.920 311 F N 2.312 122.132 119.950 -0.217 0.000 2.484 311 F HA 0.193 4.721 4.527 0.001 0.000 0.360 311 F C 0.811 176.684 175.800 0.122 0.000 1.101 311 F CA -0.354 57.532 58.000 -0.189 0.000 1.251 311 F CB 0.555 39.292 39.000 -0.437 0.000 1.132 311 F HN 0.240 nan 8.300 nan 0.000 0.570 312 Y N 3.244 123.699 120.300 0.258 0.000 2.446 312 Y HA 0.565 5.115 4.550 0.000 0.000 0.345 312 Y C -0.161 175.918 175.900 0.299 0.000 0.984 312 Y CA -1.355 56.897 58.100 0.254 0.000 1.058 312 Y CB 2.387 40.899 38.460 0.087 0.000 1.220 312 Y HN 0.276 nan 8.280 nan 0.000 0.455 313 I N 4.450 125.260 120.570 0.400 0.000 2.406 313 I HA 0.362 4.533 4.170 0.000 0.000 0.290 313 I C -0.885 175.253 176.117 0.035 0.000 0.999 313 I CA -0.529 60.826 61.300 0.092 0.000 1.124 313 I CB 1.839 39.740 38.000 -0.166 0.000 1.289 313 I HN 0.393 nan 8.210 nan 0.000 0.441 314 I N 5.706 126.276 120.570 -0.001 0.000 2.406 314 I HA 0.425 4.595 4.170 0.000 0.000 0.290 314 I C 0.231 176.344 176.117 -0.006 0.000 0.999 314 I CA -0.167 61.124 61.300 -0.015 0.000 1.124 314 I CB 2.025 39.989 38.000 -0.059 0.000 1.289 314 I HN 0.597 nan 8.210 nan 0.000 0.441 315 T N 1.148 115.710 114.554 0.013 0.000 2.888 315 T HA 0.479 4.830 4.350 0.000 0.000 0.288 315 T C -0.308 174.443 174.700 0.086 0.000 1.063 315 T CA -0.995 61.123 62.100 0.030 0.000 1.010 315 T CB 1.476 70.339 68.868 -0.009 0.000 1.214 315 T HN 0.647 nan 8.240 nan 0.000 0.533 316 E N 0.315 120.568 120.200 0.087 0.000 2.458 316 E HA 0.175 4.525 4.350 0.000 0.000 0.264 316 E C -1.197 175.482 176.600 0.131 0.000 1.097 316 E CA -0.673 55.795 56.400 0.115 0.000 0.973 316 E CB 0.241 29.984 29.700 0.071 0.000 0.963 316 E HN 0.536 nan 8.360 nan 0.000 0.451 317 F N 2.156 122.107 119.950 0.003 0.000 2.458 317 F HA 0.355 4.883 4.527 0.000 0.000 0.336 317 F C -0.711 175.075 175.800 -0.025 0.000 1.114 317 F CA -1.153 56.834 58.000 -0.023 0.000 0.987 317 F CB 1.392 40.381 39.000 -0.019 0.000 1.130 317 F HN 0.333 nan 8.300 nan 0.000 0.458 318 M N 5.867 125.136 119.600 -0.552 0.000 2.149 318 M HA 0.192 4.672 4.480 0.000 0.000 0.342 318 M C 1.023 177.059 176.300 -0.440 0.000 1.068 318 M CA -0.319 54.792 55.300 -0.316 0.000 0.991 318 M CB 1.242 33.714 32.600 -0.212 0.000 1.596 318 M HN 0.684 nan 8.290 nan 0.000 0.439 319 T N 1.584 116.016 114.554 -0.204 0.000 2.737 319 T HA -0.164 4.187 4.350 0.000 0.000 0.269 319 T C 1.132 175.596 174.700 -0.394 0.000 1.040 319 T CA 1.988 63.937 62.100 -0.252 0.000 1.142 319 T CB -0.220 68.376 68.868 -0.453 0.000 0.861 319 T HN 0.578 nan 8.240 nan 0.000 0.456 320 Y N 0.909 121.174 120.300 -0.060 0.000 2.458 320 Y HA 0.419 4.969 4.550 0.000 0.000 0.256 320 Y C 1.702 177.601 175.900 -0.003 0.000 1.159 320 Y CA -0.125 57.978 58.100 0.005 0.000 1.261 320 Y CB 0.114 38.541 38.460 -0.054 0.000 1.119 320 Y HN 0.423 nan 8.280 nan 0.000 0.524 321 G N 1.418 110.201 108.800 -0.027 0.000 2.632 321 G HA2 -0.319 3.641 3.960 0.000 0.000 0.224 321 G HA3 -0.319 3.641 3.960 0.000 0.000 0.224 321 G C -0.573 174.373 174.900 0.076 0.000 1.341 321 G CA -0.476 44.620 45.100 -0.006 0.000 0.880 321 G HN 0.565 nan 8.290 nan 0.000 0.566 322 N N -0.307 118.487 118.700 0.156 0.000 2.525 322 N HA 0.429 5.169 4.740 0.000 0.000 0.271 322 N C 1.303 176.940 175.510 0.211 0.000 1.194 322 N CA 0.050 53.234 53.050 0.224 0.000 0.964 322 N CB 1.198 39.873 38.487 0.313 0.000 1.126 322 N HN 0.996 nan 8.380 nan 0.000 0.452 323 L N 1.824 123.156 121.223 0.181 0.000 2.093 323 L HA 0.026 4.366 4.340 0.000 0.000 0.208 323 L C 1.680 178.679 176.870 0.215 0.000 1.085 323 L CA 1.333 56.278 54.840 0.175 0.000 0.755 323 L CB -1.074 41.043 42.059 0.097 0.000 0.904 323 L HN 0.827 nan 8.230 nan 0.000 0.435 324 L N -0.336 121.000 121.223 0.187 0.000 1.994 324 L HA -0.201 4.139 4.340 0.000 0.000 0.208 324 L C 2.101 179.075 176.870 0.174 0.000 1.071 324 L CA 1.994 56.940 54.840 0.177 0.000 0.745 324 L CB -1.063 41.097 42.059 0.168 0.000 0.892 324 L HN 0.315 nan 8.230 nan 0.000 0.431 325 D N -1.599 118.907 120.400 0.175 0.000 2.144 325 D HA -0.256 4.385 4.640 0.000 0.000 0.199 325 D C 2.021 178.424 176.300 0.172 0.000 0.984 325 D CA 1.563 55.655 54.000 0.154 0.000 0.834 325 D CB -0.318 40.566 40.800 0.139 0.000 0.955 325 D HN 0.485 nan 8.370 nan 0.000 0.465 326 Y N 1.509 121.874 120.300 0.109 0.000 2.128 326 Y HA -0.187 4.364 4.550 0.001 0.000 0.284 326 Y C 2.273 178.235 175.900 0.104 0.000 1.154 326 Y CA 1.373 59.538 58.100 0.107 0.000 1.149 326 Y CB -0.446 38.077 38.460 0.104 0.000 0.976 326 Y HN -0.101 nan 8.280 nan 0.000 0.505 327 L N -0.300 121.012 121.223 0.149 0.000 2.046 327 L HA -0.221 4.119 4.340 0.000 0.000 0.208 327 L C 2.590 179.518 176.870 0.096 0.000 1.077 327 L CA 1.499 56.406 54.840 0.111 0.000 0.747 327 L CB -0.461 41.679 42.059 0.136 0.000 0.896 327 L HN 0.147 nan 8.230 nan 0.000 0.432 328 R N -0.062 120.486 120.500 0.080 0.000 2.096 328 R HA -0.151 4.189 4.340 0.000 0.000 0.235 328 R C 1.746 178.039 176.300 -0.011 0.000 1.127 328 R CA 1.298 57.431 56.100 0.054 0.000 0.968 328 R CB -0.123 30.216 30.300 0.067 0.000 0.861 328 R HN 0.433 nan 8.270 nan 0.000 0.440 329 E N -0.147 120.025 120.200 -0.046 0.000 2.472 329 E HA 0.005 4.356 4.350 0.000 0.000 0.196 329 E C 0.501 177.008 176.600 -0.156 0.000 1.033 329 E CA -0.169 56.187 56.400 -0.073 0.000 0.886 329 E CB 0.348 30.036 29.700 -0.021 0.000 0.944 329 E HN 0.368 nan 8.360 nan 0.000 0.492 330 C N 0.817 119.961 119.300 -0.261 0.000 2.580 330 C HA 0.295 4.755 4.460 0.000 0.000 0.371 330 C C 0.710 175.581 174.990 -0.198 0.000 1.308 330 C CA -1.432 57.373 59.018 -0.355 0.000 2.428 330 C CB 0.192 27.601 27.740 -0.552 0.000 2.529 330 C HN 0.155 nan 8.230 nan 0.000 0.657 331 N N 1.111 119.721 118.700 -0.149 0.000 2.399 331 N HA 0.124 4.864 4.740 0.000 0.000 0.259 331 N C 1.122 176.577 175.510 -0.092 0.000 1.160 331 N CA 0.125 53.120 53.050 -0.092 0.000 0.946 331 N CB 0.099 38.564 38.487 -0.036 0.000 1.156 331 N HN 0.695 nan 8.380 nan 0.000 0.489 332 R N 1.897 122.303 120.500 -0.157 0.000 2.189 332 R HA -0.056 4.285 4.340 0.000 0.000 0.223 332 R C 1.173 177.433 176.300 -0.066 0.000 1.092 332 R CA 0.793 56.782 56.100 -0.185 0.000 0.989 332 R CB 0.213 30.258 30.300 -0.426 0.000 0.876 332 R HN 0.633 nan 8.270 nan 0.000 0.457 333 Q N 0.490 120.260 119.800 -0.050 0.000 2.167 333 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 333 Q C 1.816 177.827 176.000 0.018 0.000 0.970 333 Q CA 1.188 56.984 55.803 -0.013 0.000 0.855 333 Q CB 0.049 28.779 28.738 -0.014 0.000 0.911 333 Q HN 0.511 nan 8.270 nan 0.000 0.438 334 E N 0.391 120.609 120.200 0.029 0.000 2.033 334 E HA -0.060 4.290 4.350 0.000 0.000 0.189 334 E C 0.161 176.787 176.600 0.044 0.000 0.979 334 E CA 0.517 56.962 56.400 0.075 0.000 0.802 334 E CB 0.505 30.274 29.700 0.114 0.000 0.763 334 E HN 0.007 nan 8.360 nan 0.000 0.449 335 V N 3.627 123.558 119.914 0.028 0.000 2.096 335 V HA 0.063 4.183 4.120 0.000 0.000 0.259 335 V C 0.325 176.477 176.094 0.097 0.000 1.420 335 V CA -0.041 62.258 62.300 -0.002 0.000 1.336 335 V CB -0.362 31.509 31.823 0.079 0.000 1.394 335 V HN 0.246 nan 8.190 nan 0.000 0.494 336 S N 2.707 118.433 115.700 0.042 0.000 2.661 336 S HA 0.593 5.063 4.470 0.000 0.000 0.265 336 S C 1.704 176.341 174.600 0.062 0.000 1.225 336 S CA 0.029 58.272 58.200 0.072 0.000 0.986 336 S CB 1.506 64.733 63.200 0.045 0.000 1.008 336 S HN 0.649 nan 8.310 nan 0.000 0.565 337 A N 0.308 123.165 122.820 0.062 0.000 1.927 337 A HA -0.106 4.214 4.320 0.000 0.000 0.220 337 A C 2.244 179.861 177.584 0.055 0.000 1.185 337 A CA 2.072 54.133 52.037 0.040 0.000 0.639 337 A CB -1.436 17.587 19.000 0.039 0.000 0.820 337 A HN 1.082 nan 8.150 nan 0.000 0.451 338 V N -0.487 119.471 119.914 0.074 0.000 2.667 338 V HA -0.138 3.983 4.120 0.000 0.000 0.252 338 V C 2.355 178.564 176.094 0.192 0.000 1.065 338 V CA 2.003 64.383 62.300 0.133 0.000 1.083 338 V CB -0.204 31.675 31.823 0.094 0.000 0.692 338 V HN 0.341 nan 8.190 nan 0.000 0.468 339 V N 0.169 120.139 119.914 0.094 0.000 2.358 339 V HA -0.211 3.910 4.120 0.000 0.000 0.246 339 V C 2.368 178.478 176.094 0.027 0.000 1.047 339 V CA 2.148 64.481 62.300 0.056 0.000 1.035 339 V CB -0.528 31.187 31.823 -0.179 0.000 0.658 339 V HN 0.497 nan 8.190 nan 0.000 0.452 340 L N -0.570 120.634 121.223 -0.032 0.000 2.042 340 L HA -0.214 4.127 4.340 0.000 0.000 0.210 340 L C 2.514 179.337 176.870 -0.079 0.000 1.076 340 L CA 1.371 56.148 54.840 -0.105 0.000 0.749 340 L CB -0.790 41.160 42.059 -0.180 0.000 0.893 340 L HN 0.345 nan 8.230 nan 0.000 0.432 341 L N -0.748 120.492 121.223 0.027 0.000 2.012 341 L HA -0.285 4.055 4.340 0.000 0.000 0.210 341 L C 2.566 179.406 176.870 -0.048 0.000 1.073 341 L CA 1.845 56.727 54.840 0.069 0.000 0.748 341 L CB -0.854 41.369 42.059 0.274 0.000 0.891 341 L HN 0.175 nan 8.230 nan 0.000 0.431 342 Y N -0.072 120.126 120.300 -0.170 0.000 2.165 342 Y HA -0.281 4.269 4.550 0.000 0.000 0.286 342 Y C 2.385 178.068 175.900 -0.361 0.000 1.155 342 Y CA 2.181 59.972 58.100 -0.516 0.000 1.164 342 Y CB -0.492 37.828 38.460 -0.235 0.000 0.978 342 Y HN 0.265 nan 8.280 nan 0.000 0.513 343 M N -0.429 118.983 119.600 -0.313 0.000 2.086 343 M HA -0.206 4.274 4.480 0.000 0.000 0.261 343 M C 2.494 178.598 176.300 -0.326 0.000 1.067 343 M CA 1.903 56.992 55.300 -0.352 0.000 1.116 343 M CB -0.656 31.820 32.600 -0.207 0.000 1.348 343 M HN 0.328 nan 8.290 nan 0.000 0.407 344 A N -0.110 122.497 122.820 -0.356 0.000 1.908 344 A HA -0.159 4.161 4.320 0.000 0.000 0.218 344 A C 2.224 179.519 177.584 -0.482 0.000 1.181 344 A CA 2.316 54.073 52.037 -0.466 0.000 0.627 344 A CB -1.182 17.332 19.000 -0.810 0.000 0.818 344 A HN 0.482 nan 8.150 nan 0.000 0.445 345 T N -0.188 114.056 114.554 -0.516 0.000 2.777 345 T HA -0.146 4.204 4.350 0.000 0.000 0.266 345 T C 2.091 176.725 174.700 -0.109 0.000 1.040 345 T CA 1.642 63.581 62.100 -0.268 0.000 1.141 345 T CB -0.238 68.481 68.868 -0.249 0.000 0.868 345 T HN 0.611 nan 8.240 nan 0.000 0.444 346 Q N 0.214 119.861 119.800 -0.254 0.000 2.084 346 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 346 Q C 2.350 178.258 176.000 -0.154 0.000 0.978 346 Q CA 1.235 56.908 55.803 -0.215 0.000 0.844 346 Q CB -0.356 28.155 28.738 -0.378 0.000 0.898 346 Q HN 0.512 nan 8.270 nan 0.000 0.426 347 I N 0.718 121.211 120.570 -0.129 0.000 2.226 347 I HA -0.278 3.892 4.170 0.000 0.000 0.245 347 I C 2.516 178.544 176.117 -0.148 0.000 1.100 347 I CA 1.338 62.599 61.300 -0.066 0.000 1.374 347 I CB -0.350 37.713 38.000 0.105 0.000 1.057 347 I HN 0.218 nan 8.210 nan 0.000 0.413 348 S N -0.841 114.794 115.700 -0.108 0.000 2.423 348 S HA -0.162 4.309 4.470 0.000 0.000 0.231 348 S C 2.086 176.526 174.600 -0.267 0.000 1.014 348 S CA 1.285 59.325 58.200 -0.267 0.000 0.965 348 S CB -0.413 62.806 63.200 0.033 0.000 0.785 348 S HN 0.392 nan 8.310 nan 0.000 0.495 349 S N 2.020 117.555 115.700 -0.275 0.000 2.356 349 S HA 0.028 4.498 4.470 0.000 0.000 0.223 349 S C 2.211 176.482 174.600 -0.548 0.000 1.032 349 S CA 1.173 59.071 58.200 -0.504 0.000 1.005 349 S CB -0.957 62.057 63.200 -0.309 0.000 0.867 349 S HN 0.780 nan 8.310 nan 0.000 0.449 350 A N 1.814 124.294 122.820 -0.567 0.000 1.908 350 A HA -0.094 4.226 4.320 0.000 0.000 0.218 350 A C 2.218 179.501 177.584 -0.502 0.000 1.181 350 A CA 1.820 53.434 52.037 -0.706 0.000 0.627 350 A CB -0.563 18.205 19.000 -0.387 0.000 0.818 350 A HN 0.559 nan 8.150 nan 0.000 0.445 351 M N -0.952 118.302 119.600 -0.577 0.000 2.349 351 M HA -0.038 4.443 4.480 0.000 0.000 0.266 351 M C 1.948 177.896 176.300 -0.587 0.000 1.076 351 M CA 1.370 56.166 55.300 -0.840 0.000 1.126 351 M CB -1.242 30.218 32.600 -1.899 0.000 1.392 351 M HN 0.708 nan 8.290 nan 0.000 0.440 352 E N -0.067 119.929 120.200 -0.340 0.000 2.110 352 E HA -0.254 4.096 4.350 0.000 0.000 0.193 352 E C 2.013 178.590 176.600 -0.039 0.000 0.988 352 E CA 1.329 57.690 56.400 -0.065 0.000 0.804 352 E CB -0.166 29.503 29.700 -0.051 0.000 0.745 352 E HN 0.519 nan 8.360 nan 0.000 0.458 353 Y N 0.964 121.118 120.300 -0.244 0.000 2.184 353 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 353 Y C 1.923 177.785 175.900 -0.063 0.000 1.129 353 Y CA 1.446 59.462 58.100 -0.140 0.000 1.144 353 Y CB -0.154 38.166 38.460 -0.234 0.000 0.995 353 Y HN -0.002 nan 8.280 nan 0.000 0.513 354 L N 0.426 121.634 121.223 -0.024 0.000 2.083 354 L HA -0.219 4.121 4.340 0.000 0.000 0.209 354 L C 2.537 179.392 176.870 -0.026 0.000 1.083 354 L CA 1.973 56.811 54.840 -0.003 0.000 0.752 354 L CB -0.675 41.412 42.059 0.046 0.000 0.899 354 L HN 0.367 nan 8.230 nan 0.000 0.433 355 E N 0.999 121.188 120.200 -0.018 0.000 2.077 355 E HA -0.294 4.057 4.350 0.000 0.000 0.193 355 E C 2.258 178.837 176.600 -0.034 0.000 0.989 355 E CA 1.443 57.872 56.400 0.048 0.000 0.800 355 E CB 0.038 29.834 29.700 0.160 0.000 0.746 355 E HN 0.332 nan 8.360 nan 0.000 0.452 356 K N 0.639 120.989 120.400 -0.082 0.000 2.097 356 K HA -0.149 4.171 4.320 0.000 0.000 0.206 356 K C 1.543 178.024 176.600 -0.199 0.000 1.049 356 K CA 1.367 57.585 56.287 -0.115 0.000 0.933 356 K CB 0.071 32.512 32.500 -0.099 0.000 0.717 356 K HN -0.013 nan 8.250 nan 0.000 0.442 357 K N 0.525 120.741 120.400 -0.306 0.000 2.444 357 K HA -0.016 4.304 4.320 0.000 0.000 0.193 357 K C 0.207 176.502 176.600 -0.507 0.000 1.024 357 K CA 0.216 56.263 56.287 -0.399 0.000 1.077 357 K CB -0.017 32.231 32.500 -0.420 0.000 0.833 357 K HN 0.209 nan 8.250 nan 0.000 0.517 358 N N 0.483 119.000 118.700 -0.306 0.000 2.747 358 N HA -0.188 4.552 4.740 0.000 0.000 0.249 358 N C -1.161 174.175 175.510 -0.290 0.000 1.107 358 N CA 0.545 53.443 53.050 -0.253 0.000 0.707 358 N CB -1.705 36.635 38.487 -0.246 0.000 1.054 358 N HN 0.135 nan 8.380 nan 0.000 0.555 359 F N 0.006 119.918 119.950 -0.063 0.000 2.399 359 F HA 0.594 5.122 4.527 0.000 0.000 0.328 359 F C 1.152 176.951 175.800 -0.002 0.000 1.084 359 F CA -0.899 57.072 58.000 -0.048 0.000 1.053 359 F CB 0.980 39.936 39.000 -0.074 0.000 1.209 359 F HN -0.114 nan 8.300 nan 0.000 0.502 360 I N 2.103 122.818 120.570 0.242 0.000 2.433 360 I HA 0.157 4.328 4.170 0.000 0.000 0.292 360 I C 0.785 176.992 176.117 0.150 0.000 1.001 360 I CA -0.496 60.919 61.300 0.192 0.000 1.119 360 I CB 1.713 39.815 38.000 0.171 0.000 1.289 360 I HN 0.705 nan 8.210 nan 0.000 0.438 361 H N 6.306 125.427 119.070 0.084 0.000 2.317 361 H HA 0.092 4.649 4.556 0.000 0.000 0.304 361 H C 1.029 176.365 175.328 0.014 0.000 1.067 361 H CA 1.837 57.895 56.048 0.017 0.000 1.352 361 H CB 0.495 30.262 29.762 0.009 0.000 1.398 361 H HN 0.648 nan 8.280 nan 0.000 0.510 362 R N -0.957 119.727 120.500 0.307 0.000 3.590 362 R HA -0.158 4.182 4.340 0.000 0.000 0.463 362 R C -0.434 176.023 176.300 0.261 0.000 0.657 362 R CA 1.291 57.513 56.100 0.203 0.000 1.512 362 R CB -1.414 28.821 30.300 -0.107 0.000 2.154 362 R HN 0.323 nan 8.270 nan 0.000 0.409 363 D N 0.417 121.091 120.400 0.458 0.000 2.997 363 D HA 0.162 4.803 4.640 0.000 0.000 0.362 363 D C -1.170 175.176 176.300 0.076 0.000 1.298 363 D CA -0.414 53.752 54.000 0.277 0.000 0.756 363 D CB 0.353 41.301 40.800 0.246 0.000 1.216 363 D HN 0.029 nan 8.370 nan 0.000 0.496 364 L N 1.565 122.737 121.223 -0.085 0.000 2.367 364 L HA 0.672 5.013 4.340 0.000 0.000 0.275 364 L C -0.441 176.389 176.870 -0.066 0.000 1.129 364 L CA 0.331 54.979 54.840 -0.320 0.000 0.839 364 L CB 0.632 42.602 42.059 -0.149 0.000 1.133 364 L HN 0.251 nan 8.230 nan 0.000 0.453 365 A N 3.726 126.471 122.820 -0.125 0.000 2.567 365 A HA 0.657 4.978 4.320 0.000 0.000 0.291 365 A C 0.412 177.983 177.584 -0.023 0.000 1.048 365 A CA -0.146 51.831 52.037 -0.099 0.000 0.661 365 A CB 0.075 18.646 19.000 -0.716 0.000 1.288 365 A HN 1.063 nan 8.150 nan 0.000 0.424 366 A N 0.634 123.510 122.820 0.094 0.000 1.940 366 A HA -0.154 4.167 4.320 0.000 0.000 0.219 366 A C 1.931 179.571 177.584 0.092 0.000 1.176 366 A CA 2.093 54.189 52.037 0.097 0.000 0.631 366 A CB -0.696 18.399 19.000 0.158 0.000 0.814 366 A HN 1.138 nan 8.150 nan 0.000 0.446 367 R N -0.833 119.707 120.500 0.067 0.000 2.200 367 R HA -0.059 4.281 4.340 0.000 0.000 0.234 367 R C 0.435 176.888 176.300 0.255 0.000 1.127 367 R CA 1.524 57.712 56.100 0.146 0.000 0.989 367 R CB -0.510 29.843 30.300 0.089 0.000 0.869 367 R HN 0.330 nan 8.270 nan 0.000 0.459 368 N N 0.070 118.804 118.700 0.057 0.000 2.251 368 N HA 0.126 4.866 4.740 0.000 0.000 0.217 368 N C -0.871 174.484 175.510 -0.258 0.000 1.124 368 N CA -0.033 52.899 53.050 -0.196 0.000 0.843 368 N CB 0.461 38.825 38.487 -0.206 0.000 1.024 368 N HN 0.166 nan 8.380 nan 0.000 0.501 369 C N 0.343 119.626 119.300 -0.028 0.000 2.562 369 C HA 0.643 5.103 4.460 0.000 0.000 0.332 369 C C 0.082 175.122 174.990 0.083 0.000 1.201 369 C CA -0.839 58.162 59.018 -0.029 0.000 1.803 369 C CB 1.528 29.251 27.740 -0.029 0.000 2.328 369 C HN 0.148 nan 8.230 nan 0.000 0.500 370 L N 1.452 122.693 121.223 0.031 0.000 2.354 370 L HA 0.774 5.115 4.340 0.000 0.000 0.264 370 L C -0.972 175.869 176.870 -0.050 0.000 1.008 370 L CA -0.620 54.241 54.840 0.036 0.000 0.819 370 L CB 1.913 43.994 42.059 0.038 0.000 1.339 370 L HN 0.340 nan 8.230 nan 0.000 0.420 371 V N 1.016 120.885 119.914 -0.076 0.000 2.448 371 V HA 0.730 4.850 4.120 0.000 0.000 0.295 371 V C 0.410 176.479 176.094 -0.041 0.000 1.025 371 V CA -0.344 61.863 62.300 -0.154 0.000 0.859 371 V CB 1.386 32.953 31.823 -0.428 0.000 0.988 371 V HN 0.913 nan 8.190 nan 0.000 0.431 372 G N 2.648 111.438 108.800 -0.016 0.000 2.971 372 G HA2 0.530 4.490 3.960 0.000 0.000 0.235 372 G HA3 0.530 4.490 3.960 0.000 0.000 0.235 372 G C -0.433 174.592 174.900 0.208 0.000 1.351 372 G CA -0.587 44.569 45.100 0.093 0.000 1.039 372 G HN 0.552 nan 8.290 nan 0.000 0.563 373 E N 1.117 121.431 120.200 0.190 0.000 2.437 373 E HA -0.011 4.340 4.350 0.000 0.000 0.263 373 E C -0.130 176.482 176.600 0.020 0.000 1.030 373 E CA 0.193 56.693 56.400 0.166 0.000 0.934 373 E CB 0.251 30.025 29.700 0.124 0.000 0.943 373 E HN 0.485 nan 8.360 nan 0.000 0.444 374 N N 1.707 120.343 118.700 -0.107 0.000 2.754 374 N HA -0.233 4.507 4.740 0.000 0.000 0.248 374 N C -0.594 174.874 175.510 -0.070 0.000 1.093 374 N CA 1.218 54.175 53.050 -0.155 0.000 0.699 374 N CB -1.913 36.583 38.487 0.015 0.000 1.016 374 N HN 0.737 nan 8.380 nan 0.000 0.552 375 H N -3.640 115.464 119.070 0.058 0.000 2.899 375 H HA -0.200 4.356 4.556 0.000 0.000 0.282 375 H C 0.503 175.794 175.328 -0.061 0.000 1.198 375 H CA 0.797 56.856 56.048 0.019 0.000 1.140 375 H CB -1.238 28.632 29.762 0.180 0.000 1.317 375 H HN 0.380 nan 8.280 nan 0.000 0.375 376 L N 1.135 122.366 121.223 0.012 0.000 2.410 376 L HA 0.370 4.710 4.340 0.000 0.000 0.273 376 L C -0.131 176.653 176.870 -0.144 0.000 1.152 376 L CA -0.004 54.796 54.840 -0.067 0.000 0.855 376 L CB 0.787 42.840 42.059 -0.010 0.000 1.129 376 L HN 0.105 nan 8.230 nan 0.000 0.463 377 V N 5.740 125.524 119.914 -0.217 0.000 2.604 377 V HA 0.554 4.674 4.120 0.000 0.000 0.305 377 V C -0.216 175.792 176.094 -0.143 0.000 1.043 377 V CA -0.869 61.322 62.300 -0.181 0.000 0.888 377 V CB 1.821 33.513 31.823 -0.218 0.000 0.995 377 V HN 0.766 nan 8.190 nan 0.000 0.429 378 K N 2.842 123.178 120.400 -0.106 0.000 2.318 378 K HA 0.716 5.036 4.320 0.000 0.000 0.249 378 K C -1.317 175.222 176.600 -0.102 0.000 0.942 378 K CA -0.880 55.351 56.287 -0.094 0.000 0.808 378 K CB 2.809 35.264 32.500 -0.075 0.000 1.189 378 K HN 0.373 nan 8.250 nan 0.000 0.428 379 V N 2.034 121.878 119.914 -0.116 0.000 2.498 379 V HA 0.451 4.571 4.120 0.000 0.000 0.279 379 V C 0.053 176.054 176.094 -0.154 0.000 1.048 379 V CA -0.112 62.110 62.300 -0.131 0.000 0.967 379 V CB 1.005 32.755 31.823 -0.123 0.000 0.988 379 V HN 0.968 nan 8.190 nan 0.000 0.473 380 A N 3.751 126.419 122.820 -0.252 0.000 2.443 380 A HA 0.858 5.178 4.320 0.000 0.000 0.278 380 A C -1.129 176.215 177.584 -0.401 0.000 1.252 380 A CA -0.502 51.287 52.037 -0.413 0.000 0.816 380 A CB 1.831 20.389 19.000 -0.736 0.000 1.369 380 A HN 0.682 nan 8.150 nan 0.000 0.446 381 D N -0.738 119.343 120.400 -0.533 0.000 2.375 381 D HA 0.400 5.041 4.640 0.000 0.000 0.241 381 D C -0.815 175.320 176.300 -0.275 0.000 1.361 381 D CA -0.306 53.459 54.000 -0.391 0.000 0.995 381 D CB 0.121 40.669 40.800 -0.420 0.000 1.312 381 D HN 0.295 nan 8.370 nan 0.000 0.576 382 F N 1.735 121.692 119.950 0.011 0.000 2.797 382 F HA 0.235 4.763 4.527 0.000 0.000 0.302 382 F C 1.994 177.799 175.800 0.008 0.000 1.130 382 F CA -0.043 57.968 58.000 0.019 0.000 1.387 382 F CB 0.530 39.613 39.000 0.139 0.000 1.107 382 F HN 0.606 nan 8.300 nan 0.000 0.577 383 G N 1.618 110.484 108.800 0.109 0.000 2.314 383 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 383 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 383 G C 0.625 175.521 174.900 -0.006 0.000 1.059 383 G CA 0.079 45.193 45.100 0.024 0.000 0.982 383 G HN 0.473 nan 8.290 nan 0.000 0.505 384 L N 0.602 121.815 121.223 -0.017 0.000 2.395 384 L HA -0.012 4.328 4.340 0.000 0.000 0.218 384 L C 2.922 179.471 176.870 -0.536 0.000 1.130 384 L CA 1.322 56.094 54.840 -0.112 0.000 0.826 384 L CB -0.319 41.784 42.059 0.074 0.000 0.941 384 L HN 0.593 nan 8.230 nan 0.000 0.451 385 S N 0.346 115.589 115.700 -0.760 0.000 2.419 385 S HA -0.181 4.289 4.470 0.000 0.000 0.235 385 S C 1.846 176.131 174.600 -0.525 0.000 1.019 385 S CA 0.857 58.345 58.200 -1.186 0.000 0.982 385 S CB -0.225 62.653 63.200 -0.537 0.000 0.789 385 S HN 0.508 nan 8.310 nan 0.000 0.490 386 R N -0.024 120.310 120.500 -0.277 0.000 2.437 386 R HA 0.468 4.808 4.340 0.000 0.000 0.257 386 R C -0.070 176.178 176.300 -0.087 0.000 0.927 386 R CA -0.169 55.854 56.100 -0.129 0.000 1.078 386 R CB 0.144 30.399 30.300 -0.074 0.000 1.161 386 R HN 0.362 nan 8.270 nan 0.000 0.529 391 D N 0.070 120.539 120.400 0.115 0.000 2.328 391 D HA 0.111 4.751 4.640 0.000 0.000 0.221 391 D C 1.629 178.013 176.300 0.141 0.000 1.072 391 D CA 0.981 55.053 54.000 0.121 0.000 0.850 391 D CB 0.047 40.907 40.800 0.100 0.000 0.922 391 D HN 0.222 nan 8.370 nan 0.000 0.516 392 T N -0.133 114.506 114.554 0.141 0.000 2.684 392 T HA -0.141 4.209 4.350 0.000 0.000 0.267 392 T C 0.064 174.735 174.700 -0.049 0.000 1.036 392 T CA 1.202 63.338 62.100 0.060 0.000 1.148 392 T CB -0.277 68.576 68.868 -0.025 0.000 0.863 392 T HN 0.243 nan 8.240 nan 0.000 0.436 393 Y N 1.136 121.513 120.300 0.129 0.000 2.377 393 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 393 Y C 0.532 176.510 175.900 0.130 0.000 1.011 393 Y CA -1.204 56.985 58.100 0.148 0.000 1.093 393 Y CB 1.530 40.063 38.460 0.122 0.000 1.201 393 Y HN -0.008 nan 8.280 nan 0.000 0.455 394 T N -0.872 113.856 114.554 0.290 0.000 2.906 394 T HA 0.814 5.164 4.350 0.000 0.000 0.295 394 T C -0.338 174.451 174.700 0.148 0.000 1.061 394 T CA -1.163 61.046 62.100 0.182 0.000 1.000 394 T CB 1.493 70.440 68.868 0.132 0.000 1.103 394 T HN 0.860 nan 8.240 nan 0.000 0.486 395 A N 1.856 124.726 122.820 0.083 0.000 2.565 395 A HA 0.414 4.734 4.320 0.000 0.000 0.237 395 A C -0.016 177.572 177.584 0.005 0.000 1.053 395 A CA 0.248 52.303 52.037 0.029 0.000 0.755 395 A CB -0.654 18.354 19.000 0.013 0.000 0.980 395 A HN 1.138 nan 8.150 nan 0.000 0.506 396 H N 1.499 120.428 119.070 -0.235 0.000 3.108 396 H HA 0.485 5.041 4.556 0.000 0.000 0.329 396 H C 0.047 175.211 175.328 -0.273 0.000 0.978 396 H CA -0.160 55.679 56.048 -0.348 0.000 1.413 396 H CB 0.756 30.074 29.762 -0.741 0.000 1.670 396 H HN 1.604 nan 8.280 nan 0.000 0.512 397 A N 3.513 126.114 122.820 -0.365 0.000 1.852 397 A HA 0.032 4.352 4.320 0.000 0.000 0.247 397 A C 1.888 179.305 177.584 -0.279 0.000 1.259 397 A CA 1.718 53.537 52.037 -0.363 0.000 0.749 397 A CB -2.048 16.649 19.000 -0.504 0.000 1.176 397 A HN 2.162 nan 8.150 nan 0.000 0.290 398 G N -1.002 107.702 108.800 -0.161 0.000 2.219 398 G HA2 0.098 4.058 3.960 0.000 0.000 0.271 398 G HA3 0.098 4.058 3.960 0.000 0.000 0.271 398 G C 0.701 175.531 174.900 -0.117 0.000 0.991 398 G CA 1.611 46.645 45.100 -0.111 0.000 0.685 398 G HN 2.621 nan 8.290 nan 0.000 0.531 399 A N -0.753 121.955 122.820 -0.186 0.000 2.337 399 A HA 0.834 5.154 4.320 0.000 0.000 0.331 399 A C 0.015 177.536 177.584 -0.105 0.000 1.137 399 A CA -0.541 51.414 52.037 -0.137 0.000 0.807 399 A CB 1.234 20.131 19.000 -0.172 0.000 1.250 399 A HN 0.264 nan 8.150 nan 0.000 0.468 400 K N 1.076 121.509 120.400 0.055 0.000 2.376 400 K HA 0.591 4.911 4.320 0.000 0.000 0.257 400 K C -1.796 175.111 176.600 0.511 0.000 0.939 400 K CA -0.330 56.061 56.287 0.172 0.000 0.809 400 K CB 1.523 34.106 32.500 0.138 0.000 1.121 400 K HN 0.519 nan 8.250 nan 0.000 0.425 401 F N 3.039 123.184 119.950 0.325 0.000 2.522 401 F HA 0.377 4.904 4.527 0.001 0.000 0.324 401 F C -2.055 173.912 175.800 0.278 0.000 1.077 401 F CA -3.104 55.103 58.000 0.346 0.000 0.944 401 F CB 1.648 40.812 39.000 0.273 0.000 1.175 401 F HN 0.292 nan 8.300 nan 0.000 0.468 402 P HA 0.170 nan 4.420 nan 0.000 0.262 402 P C 0.991 178.460 177.300 0.282 0.000 1.620 402 P CA -0.133 62.989 63.100 0.037 0.000 1.089 402 P CB 0.277 31.758 31.700 -0.364 0.000 1.601 403 I N 2.606 123.331 120.570 0.258 0.000 2.194 403 I HA -0.246 3.924 4.170 0.000 0.000 0.246 403 I C 1.763 177.958 176.117 0.130 0.000 1.093 403 I CA 1.748 63.158 61.300 0.184 0.000 1.355 403 I CB -1.100 36.967 38.000 0.111 0.000 1.046 403 I HN 0.339 nan 8.210 nan 0.000 0.413 404 K N -1.091 119.412 120.400 0.173 0.000 2.486 404 K HA -0.110 4.211 4.320 0.000 0.000 0.194 404 K C 1.510 178.101 176.600 -0.015 0.000 1.033 404 K CA 0.547 56.832 56.287 -0.004 0.000 1.004 404 K CB 0.045 32.482 32.500 -0.106 0.000 0.798 404 K HN 0.443 nan 8.250 nan 0.000 0.495 405 W N 1.227 122.612 121.300 0.141 0.000 3.008 405 W HA 0.134 4.794 4.660 0.000 0.000 0.355 405 W C -0.214 176.443 176.519 0.231 0.000 1.095 405 W CA -0.190 57.286 57.345 0.218 0.000 1.738 405 W CB 0.739 30.282 29.460 0.139 0.000 1.091 405 W HN -0.215 nan 8.180 nan 0.000 0.574 406 T N 1.421 116.118 114.554 0.238 0.000 2.749 406 T HA 0.509 4.859 4.350 0.000 0.000 0.287 406 T C 0.411 174.841 174.700 -0.450 0.000 0.970 406 T CA -0.277 61.794 62.100 -0.048 0.000 0.980 406 T CB 1.926 70.738 68.868 -0.093 0.000 0.924 406 T HN -0.016 nan 8.240 nan 0.000 0.456 407 A N 5.360 127.760 122.820 -0.700 0.000 2.466 407 A HA 0.362 4.683 4.320 0.000 0.000 0.238 407 A C -1.179 175.794 177.584 -1.018 0.000 1.074 407 A CA -1.056 50.182 52.037 -1.332 0.000 0.774 407 A CB -0.120 18.453 19.000 -0.711 0.000 1.015 407 A HN 0.511 nan 8.150 nan 0.000 0.498 408 P HA -0.191 nan 4.420 nan 0.000 0.215 408 P C 1.344 178.321 177.300 -0.538 0.000 1.153 408 P CA 1.607 64.190 63.100 -0.863 0.000 0.853 408 P CB 0.070 30.840 31.700 -1.550 0.000 0.788 409 E N -0.210 119.654 120.200 -0.561 0.000 2.268 409 E HA -0.089 4.261 4.350 0.000 0.000 0.195 409 E C 1.452 177.897 176.600 -0.260 0.000 0.995 409 E CA 1.285 57.538 56.400 -0.244 0.000 0.836 409 E CB -1.006 28.597 29.700 -0.161 0.000 0.763 409 E HN 0.173 nan 8.360 nan 0.000 0.491 410 S N 1.271 116.679 115.700 -0.487 0.000 2.371 410 S HA 0.045 4.515 4.470 0.000 0.000 0.224 410 S C 2.155 176.554 174.600 -0.335 0.000 1.029 410 S CA 0.703 58.496 58.200 -0.679 0.000 0.978 410 S CB -0.227 62.212 63.200 -1.268 0.000 0.833 410 S HN 0.193 nan 8.310 nan 0.000 0.466 411 L N 0.984 122.040 121.223 -0.278 0.000 2.056 411 L HA -0.081 4.259 4.340 0.000 0.000 0.207 411 L C 2.721 179.418 176.870 -0.288 0.000 1.078 411 L CA 1.330 56.090 54.840 -0.133 0.000 0.749 411 L CB -0.554 41.466 42.059 -0.065 0.000 0.901 411 L HN 0.354 nan 8.230 nan 0.000 0.433 412 A N -1.467 121.092 122.820 -0.435 0.000 1.984 412 A HA -0.065 4.255 4.320 0.000 0.000 0.214 412 A C 1.409 178.550 177.584 -0.738 0.000 1.173 412 A CA 0.887 52.459 52.037 -0.775 0.000 0.673 412 A CB -0.192 18.169 19.000 -1.066 0.000 0.830 412 A HN 0.487 nan 8.150 nan 0.000 0.453 413 Y N -1.377 118.876 120.300 -0.078 0.000 2.626 413 Y HA 0.196 4.746 4.550 0.001 0.000 0.248 413 Y C 0.457 176.380 175.900 0.037 0.000 1.147 413 Y CA -0.404 57.682 58.100 -0.024 0.000 1.219 413 Y CB 0.576 39.012 38.460 -0.040 0.000 1.279 413 Y HN 0.283 nan 8.280 nan 0.000 0.541 414 N N 0.822 119.624 118.700 0.170 0.000 2.714 414 N HA -0.216 4.524 4.740 0.000 0.000 0.250 414 N C -0.622 175.025 175.510 0.229 0.000 1.117 414 N CA 0.841 54.078 53.050 0.310 0.000 0.719 414 N CB -1.136 37.597 38.487 0.411 0.000 1.081 414 N HN 0.446 nan 8.380 nan 0.000 0.557 415 K N 0.232 120.648 120.400 0.026 0.000 2.262 415 K HA 0.337 4.657 4.320 0.000 0.000 0.282 415 K C -0.323 176.160 176.600 -0.196 0.000 1.066 415 K CA -0.043 56.255 56.287 0.018 0.000 0.901 415 K CB 0.396 32.899 32.500 0.006 0.000 1.089 415 K HN -0.038 nan 8.250 nan 0.000 0.476 416 F N 0.919 120.888 119.950 0.033 0.000 2.480 416 F HA 0.381 4.908 4.527 0.000 0.000 0.329 416 F C 0.662 176.485 175.800 0.039 0.000 1.091 416 F CA -0.283 57.730 58.000 0.022 0.000 0.972 416 F CB 1.997 41.012 39.000 0.024 0.000 1.150 416 F HN 0.525 nan 8.300 nan 0.000 0.467 417 S N 1.525 117.357 115.700 0.220 0.000 2.661 417 S HA 0.349 4.820 4.470 0.000 0.000 0.268 417 S C 0.125 174.834 174.600 0.181 0.000 1.162 417 S CA -0.761 57.532 58.200 0.156 0.000 0.817 417 S CB 0.841 64.091 63.200 0.084 0.000 1.141 417 S HN 0.523 nan 8.310 nan 0.000 0.477 418 I N 1.495 122.161 120.570 0.159 0.000 2.335 418 I HA -0.057 4.113 4.170 0.000 0.000 0.251 418 I C 1.990 178.212 176.117 0.175 0.000 1.129 418 I CA 1.692 63.120 61.300 0.213 0.000 1.402 418 I CB -0.375 37.740 38.000 0.191 0.000 1.069 418 I HN 0.618 nan 8.210 nan 0.000 0.424 419 K N 0.357 120.809 120.400 0.087 0.000 2.211 419 K HA -0.034 4.286 4.320 0.000 0.000 0.203 419 K C 2.281 178.948 176.600 0.112 0.000 1.050 419 K CA 1.406 57.721 56.287 0.046 0.000 0.945 419 K CB -0.756 31.755 32.500 0.019 0.000 0.732 419 K HN 0.579 nan 8.250 nan 0.000 0.451 420 S N 0.971 116.740 115.700 0.115 0.000 2.428 420 S HA -0.089 4.382 4.470 0.000 0.000 0.230 420 S C 1.420 176.194 174.600 0.290 0.000 1.014 420 S CA 0.836 59.113 58.200 0.128 0.000 0.957 420 S CB -0.082 63.087 63.200 -0.052 0.000 0.784 420 S HN 0.118 nan 8.310 nan 0.000 0.499 421 D N 1.817 122.416 120.400 0.331 0.000 2.144 421 D HA -0.023 4.617 4.640 0.000 0.000 0.199 421 D C 2.104 178.717 176.300 0.522 0.000 0.984 421 D CA 0.857 55.130 54.000 0.455 0.000 0.834 421 D CB -0.526 40.593 40.800 0.532 0.000 0.955 421 D HN 0.314 nan 8.370 nan 0.000 0.465 422 V N 0.934 120.993 119.914 0.241 0.000 2.287 422 V HA -0.217 3.903 4.120 0.000 0.000 0.248 422 V C 2.210 178.458 176.094 0.256 0.000 1.053 422 V CA 1.380 63.653 62.300 -0.045 0.000 1.027 422 V CB -0.493 31.130 31.823 -0.334 0.000 0.646 422 V HN 0.386 nan 8.190 nan 0.000 0.447 423 W N 1.098 122.490 121.300 0.154 0.000 2.317 423 W HA -0.323 4.337 4.660 0.000 0.000 0.318 423 W C 2.544 179.292 176.519 0.381 0.000 1.227 423 W CA 2.896 60.408 57.345 0.278 0.000 1.269 423 W CB -0.631 28.933 29.460 0.173 0.000 1.155 423 W HN 0.308 nan 8.180 nan 0.000 0.484 424 A N -0.019 123.191 122.820 0.649 0.000 1.940 424 A HA -0.264 4.057 4.320 0.000 0.000 0.219 424 A C 1.913 179.792 177.584 0.493 0.000 1.176 424 A CA 1.769 54.163 52.037 0.595 0.000 0.631 424 A CB -1.614 17.702 19.000 0.527 0.000 0.814 424 A HN 0.402 nan 8.150 nan 0.000 0.446 425 F N 1.211 121.364 119.950 0.338 0.000 2.171 425 F HA -0.034 4.493 4.527 0.001 0.000 0.300 425 F C 2.263 178.170 175.800 0.180 0.000 1.090 425 F CA 1.403 59.572 58.000 0.282 0.000 1.293 425 F CB -0.672 38.578 39.000 0.416 0.000 1.013 425 F HN 0.197 nan 8.300 nan 0.000 0.486 426 G N 0.001 108.829 108.800 0.046 0.000 2.418 426 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 426 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 426 G C 1.749 176.683 174.900 0.057 0.000 1.158 426 G CA 1.240 46.160 45.100 -0.300 0.000 0.771 426 G HN 0.339 nan 8.290 nan 0.000 0.545 427 V N 0.871 121.000 119.914 0.358 0.000 2.343 427 V HA -0.157 3.964 4.120 0.000 0.000 0.247 427 V C 2.684 178.891 176.094 0.187 0.000 1.051 427 V CA 1.641 64.062 62.300 0.203 0.000 1.036 427 V CB -0.566 31.195 31.823 -0.104 0.000 0.654 427 V HN 0.360 nan 8.190 nan 0.000 0.451 428 L N -0.116 121.216 121.223 0.180 0.000 2.012 428 L HA -0.168 4.172 4.340 0.000 0.000 0.210 428 L C 2.218 179.045 176.870 -0.070 0.000 1.073 428 L CA 1.867 56.772 54.840 0.109 0.000 0.748 428 L CB -0.709 41.374 42.059 0.040 0.000 0.891 428 L HN 0.216 nan 8.230 nan 0.000 0.431 429 L N -2.110 118.938 121.223 -0.293 0.000 2.079 429 L HA -0.276 4.064 4.340 0.000 0.000 0.210 429 L C 2.419 179.269 176.870 -0.034 0.000 1.081 429 L CA 1.880 56.566 54.840 -0.257 0.000 0.752 429 L CB -0.714 41.153 42.059 -0.321 0.000 0.896 429 L HN 0.501 nan 8.230 nan 0.000 0.433 430 W N 1.107 122.352 121.300 -0.093 0.000 2.388 430 W HA -0.151 4.510 4.660 0.000 0.000 0.294 430 W C 2.444 178.938 176.519 -0.042 0.000 1.212 430 W CA 1.327 58.657 57.345 -0.025 0.000 1.271 430 W CB 0.115 29.608 29.460 0.056 0.000 1.126 430 W HN 0.089 nan 8.180 nan 0.000 0.535 431 E N 0.170 120.554 120.200 0.305 0.000 2.058 431 E HA -0.270 4.081 4.350 0.000 0.000 0.194 431 E C 2.061 178.648 176.600 -0.021 0.000 0.997 431 E CA 1.925 58.444 56.400 0.197 0.000 0.801 431 E CB -0.546 29.321 29.700 0.278 0.000 0.746 431 E HN 0.359 nan 8.360 nan 0.000 0.450 432 I N 1.125 121.651 120.570 -0.074 0.000 2.226 432 I HA -0.253 3.918 4.170 0.000 0.000 0.245 432 I C 2.552 178.467 176.117 -0.336 0.000 1.100 432 I CA 0.955 62.145 61.300 -0.182 0.000 1.374 432 I CB -0.302 37.589 38.000 -0.182 0.000 1.057 432 I HN 0.072 nan 8.210 nan 0.000 0.413 433 A N 0.423 123.056 122.820 -0.311 0.000 2.019 433 A HA -0.184 4.137 4.320 0.000 0.000 0.219 433 A C 2.165 179.487 177.584 -0.437 0.000 1.164 433 A CA 2.107 53.924 52.037 -0.368 0.000 0.644 433 A CB -0.981 17.830 19.000 -0.315 0.000 0.805 433 A HN 0.533 nan 8.150 nan 0.000 0.449 434 T N -5.971 108.296 114.554 -0.478 0.000 3.163 434 T HA 0.244 4.594 4.350 0.000 0.000 0.252 434 T C 0.196 174.860 174.700 -0.060 0.000 1.056 434 T CA -0.031 61.843 62.100 -0.376 0.000 0.947 434 T CB -0.858 67.594 68.868 -0.694 0.000 1.016 434 T HN 0.472 nan 8.240 nan 0.000 0.554 435 Y N 1.318 121.533 120.300 -0.141 0.000 3.108 435 Y HA -0.130 4.421 4.550 0.001 0.000 0.208 435 Y C 1.417 177.295 175.900 -0.036 0.000 1.245 435 Y CA 0.905 58.958 58.100 -0.078 0.000 1.171 435 Y CB -2.091 36.319 38.460 -0.084 0.000 1.331 435 Y HN 0.737 nan 8.280 nan 0.000 0.534 436 G N -0.843 107.996 108.800 0.065 0.000 2.140 436 G HA2 -0.293 3.668 3.960 0.000 0.000 0.211 436 G HA3 -0.293 3.668 3.960 0.000 0.000 0.211 436 G C 0.184 175.176 174.900 0.153 0.000 1.013 436 G CA -0.099 45.076 45.100 0.126 0.000 0.705 436 G HN 0.408 nan 8.290 nan 0.000 0.508 437 M N 1.104 120.773 119.600 0.115 0.000 2.240 437 M HA 0.318 4.798 4.480 0.000 0.000 0.333 437 M C 1.011 177.522 176.300 0.353 0.000 1.110 437 M CA 0.128 55.541 55.300 0.188 0.000 1.173 437 M CB 0.651 33.312 32.600 0.102 0.000 1.458 437 M HN 0.191 nan 8.290 nan 0.000 0.458 438 S N 3.349 119.231 115.700 0.303 0.000 2.549 438 S HA 0.228 4.698 4.470 0.000 0.000 0.283 438 S C -2.093 172.626 174.600 0.198 0.000 1.320 438 S CA -1.041 57.320 58.200 0.269 0.000 1.058 438 S CB -0.157 63.168 63.200 0.208 0.000 0.882 438 S HN 0.421 nan 8.310 nan 0.000 0.498 439 P HA 0.152 nan 4.420 nan 0.000 0.274 439 P C -0.767 176.293 177.300 -0.400 0.000 1.246 439 P CA -0.424 62.267 63.100 -0.683 0.000 0.795 439 P CB -0.044 31.085 31.700 -0.952 0.000 1.006 440 Y N -2.878 117.091 120.300 -0.551 0.000 2.967 440 Y HA -0.176 4.375 4.550 0.000 0.000 0.208 440 Y C -1.642 174.176 175.900 -0.137 0.000 1.214 440 Y CA -0.381 57.548 58.100 -0.285 0.000 0.915 440 Y CB -2.618 35.694 38.460 -0.246 0.000 1.218 440 Y HN 0.355 nan 8.280 nan 0.000 0.472 441 P HA 0.100 nan 4.420 nan 0.000 0.261 441 P C 1.125 178.461 177.300 0.060 0.000 1.183 441 P CA 1.941 65.085 63.100 0.073 0.000 0.761 441 P CB 0.784 32.554 31.700 0.115 0.000 0.785 442 G N 3.040 111.872 108.800 0.053 0.000 2.189 442 G HA2 -0.297 3.664 3.960 0.000 0.000 0.267 442 G HA3 -0.297 3.664 3.960 0.000 0.000 0.267 442 G C 0.254 175.159 174.900 0.009 0.000 0.975 442 G CA -0.248 44.871 45.100 0.032 0.000 0.644 442 G HN 0.511 nan 8.290 nan 0.000 0.537 443 I N 1.508 122.083 120.570 0.008 0.000 2.452 443 I HA 0.172 4.343 4.170 0.000 0.000 0.287 443 I C 0.671 176.764 176.117 -0.040 0.000 1.079 443 I CA -0.468 60.811 61.300 -0.034 0.000 1.387 443 I CB 0.652 38.621 38.000 -0.053 0.000 1.404 443 I HN 0.107 nan 8.210 nan 0.000 0.522 444 D N 5.393 125.764 120.400 -0.049 0.000 2.531 444 D HA -0.027 4.613 4.640 0.000 0.000 0.239 444 D C 1.105 177.370 176.300 -0.057 0.000 1.144 444 D CA 0.288 54.263 54.000 -0.041 0.000 0.869 444 D CB 0.861 41.637 40.800 -0.039 0.000 1.160 444 D HN 0.378 nan 8.370 nan 0.000 0.484 445 L N 2.532 123.734 121.223 -0.034 0.000 2.127 445 L HA -0.194 4.147 4.340 0.000 0.000 0.211 445 L C 2.268 179.113 176.870 -0.043 0.000 1.089 445 L CA 1.259 56.076 54.840 -0.039 0.000 0.757 445 L CB -0.521 41.540 42.059 0.003 0.000 0.899 445 L HN 0.462 nan 8.230 nan 0.000 0.434 446 S N -1.594 114.087 115.700 -0.033 0.000 2.607 446 S HA -0.082 4.388 4.470 0.000 0.000 0.224 446 S C 1.534 176.115 174.600 -0.032 0.000 0.969 446 S CA 0.308 58.490 58.200 -0.030 0.000 0.927 446 S CB -0.052 63.133 63.200 -0.025 0.000 0.772 446 S HN 0.523 nan 8.310 nan 0.000 0.533 447 Q N 0.105 119.874 119.800 -0.052 0.000 2.247 447 Q HA 0.276 4.616 4.340 0.000 0.000 0.211 447 Q C 1.374 177.321 176.000 -0.087 0.000 0.861 447 Q CA -0.052 55.716 55.803 -0.059 0.000 0.949 447 Q CB 0.364 29.054 28.738 -0.080 0.000 1.115 447 Q HN 0.416 nan 8.270 nan 0.000 0.507 448 V N 0.283 120.128 119.914 -0.115 0.000 2.237 448 V HA -0.306 3.814 4.120 0.000 0.000 0.245 448 V C 1.851 177.878 176.094 -0.112 0.000 1.046 448 V CA 2.044 64.217 62.300 -0.212 0.000 1.007 448 V CB -0.627 30.998 31.823 -0.330 0.000 0.638 448 V HN 0.416 nan 8.190 nan 0.000 0.445 449 Y N 0.978 121.202 120.300 -0.128 0.000 2.081 449 Y HA -0.346 4.204 4.550 0.000 0.000 0.280 449 Y C 2.765 178.670 175.900 0.007 0.000 1.163 449 Y CA 2.559 60.626 58.100 -0.056 0.000 1.135 449 Y CB -0.192 38.224 38.460 -0.074 0.000 0.970 449 Y HN 0.376 nan 8.280 nan 0.000 0.498 450 E N -0.003 120.281 120.200 0.139 0.000 2.058 450 E HA -0.247 4.104 4.350 0.000 0.000 0.194 450 E C 2.200 178.771 176.600 -0.050 0.000 0.997 450 E CA 1.633 58.065 56.400 0.052 0.000 0.801 450 E CB -0.389 29.336 29.700 0.041 0.000 0.746 450 E HN 0.605 nan 8.360 nan 0.000 0.450 451 L N 0.584 121.772 121.223 -0.057 0.000 2.013 451 L HA -0.249 4.091 4.340 0.000 0.000 0.212 451 L C 2.642 179.533 176.870 0.034 0.000 1.073 451 L CA 1.139 55.961 54.840 -0.031 0.000 0.753 451 L CB -0.405 41.598 42.059 -0.095 0.000 0.890 451 L HN 0.292 nan 8.230 nan 0.000 0.432 452 L N -0.672 120.552 121.223 0.003 0.000 2.083 452 L HA -0.227 4.113 4.340 0.000 0.000 0.209 452 L C 2.546 179.378 176.870 -0.064 0.000 1.083 452 L CA 1.268 56.164 54.840 0.095 0.000 0.752 452 L CB -0.539 41.597 42.059 0.128 0.000 0.899 452 L HN 0.356 nan 8.230 nan 0.000 0.433 453 E N 0.826 120.836 120.200 -0.316 0.000 2.150 453 E HA -0.191 4.159 4.350 0.000 0.000 0.193 453 E C 1.509 177.817 176.600 -0.487 0.000 0.985 453 E CA 0.896 56.836 56.400 -0.767 0.000 0.814 453 E CB 0.218 29.608 29.700 -0.516 0.000 0.752 453 E HN 0.396 nan 8.360 nan 0.000 0.466 454 K N 0.473 120.738 120.400 -0.225 0.000 2.476 454 K HA -0.025 4.296 4.320 0.000 0.000 0.196 454 K C -0.188 176.373 176.600 -0.064 0.000 1.025 454 K CA 0.528 56.738 56.287 -0.128 0.000 1.138 454 K CB 0.272 32.736 32.500 -0.060 0.000 0.860 454 K HN 0.069 nan 8.250 nan 0.000 0.515 455 D N -0.486 119.871 120.400 -0.072 0.000 3.068 455 D HA -0.233 4.407 4.640 0.000 0.000 0.218 455 D C -0.838 175.497 176.300 0.058 0.000 1.145 455 D CA 0.456 54.453 54.000 -0.005 0.000 0.896 455 D CB -1.493 39.289 40.800 -0.029 0.000 1.105 455 D HN 0.359 nan 8.370 nan 0.000 0.423 456 Y N 1.248 121.546 120.300 -0.003 0.000 2.359 456 Y HA 0.487 5.037 4.550 0.001 0.000 0.330 456 Y C 0.310 176.236 175.900 0.043 0.000 1.143 456 Y CA 0.146 58.257 58.100 0.019 0.000 1.318 456 Y CB 0.453 38.915 38.460 0.004 0.000 1.234 456 Y HN -0.095 nan 8.280 nan 0.000 0.522 457 R N 5.674 125.708 120.500 -0.777 0.000 2.837 457 R HA 0.383 4.723 4.340 0.000 0.000 0.271 457 R C -0.737 175.042 176.300 -0.868 0.000 0.993 457 R CA -1.213 54.518 56.100 -0.614 0.000 0.931 457 R CB 1.783 31.991 30.300 -0.154 0.000 1.206 457 R HN 0.840 nan 8.270 nan 0.000 0.474 458 M N 2.192 121.366 119.600 -0.710 0.000 2.252 458 M HA 0.002 4.482 4.480 0.000 0.000 0.333 458 M C 1.178 177.504 176.300 0.044 0.000 1.111 458 M CA 0.438 55.444 55.300 -0.491 0.000 1.140 458 M CB 0.339 32.337 32.600 -1.002 0.000 1.538 458 M HN 0.411 nan 8.290 nan 0.000 0.448 459 E N 3.456 123.730 120.200 0.123 0.000 2.371 459 E HA 0.139 4.490 4.350 0.000 0.000 0.257 459 E C -0.561 176.103 176.600 0.106 0.000 1.134 459 E CA -0.520 55.959 56.400 0.132 0.000 0.919 459 E CB 0.502 30.247 29.700 0.074 0.000 1.025 459 E HN 0.613 nan 8.360 nan 0.000 0.438 460 R N 1.796 121.971 120.500 -0.543 0.000 2.421 460 R HA 0.149 4.489 4.340 0.000 0.000 0.305 460 R C -1.994 174.132 176.300 -0.290 0.000 1.039 460 R CA -1.084 54.511 56.100 -0.842 0.000 1.003 460 R CB -0.159 29.410 30.300 -1.219 0.000 0.959 460 R HN 0.319 nan 8.270 nan 0.000 0.427 461 P HA -0.068 nan 4.420 nan 0.000 0.269 461 P C -1.030 176.150 177.300 -0.200 0.000 1.209 461 P CA -0.061 62.863 63.100 -0.294 0.000 0.776 461 P CB 0.555 31.962 31.700 -0.489 0.000 0.876 462 E N 1.419 121.528 120.200 -0.153 0.000 2.558 462 E HA 0.161 4.511 4.350 0.000 0.000 0.255 462 E C 1.180 177.730 176.600 -0.083 0.000 0.968 462 E CA 1.232 57.574 56.400 -0.098 0.000 0.939 462 E CB -0.556 29.104 29.700 -0.067 0.000 0.921 462 E HN 0.710 nan 8.360 nan 0.000 0.477 463 G N 3.171 111.932 108.800 -0.064 0.000 2.179 463 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 463 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 463 G C 0.292 175.164 174.900 -0.047 0.000 0.977 463 G CA 0.059 45.135 45.100 -0.040 0.000 0.641 463 G HN 0.741 nan 8.290 nan 0.000 0.533 464 C N 2.939 122.193 119.300 -0.078 0.000 2.499 464 C HA 0.625 5.085 4.460 0.000 0.000 0.386 464 C C -1.206 173.770 174.990 -0.023 0.000 1.293 464 C CA -1.898 57.085 59.018 -0.058 0.000 1.884 464 C CB 0.016 27.705 27.740 -0.084 0.000 2.509 464 C HN 0.382 nan 8.230 nan 0.000 0.566 465 P HA 0.089 nan 4.420 nan 0.000 0.266 465 P C 0.468 177.790 177.300 0.036 0.000 1.195 465 P CA 0.400 63.513 63.100 0.022 0.000 0.768 465 P CB 0.444 32.168 31.700 0.040 0.000 0.838 466 E N 2.070 122.287 120.200 0.029 0.000 2.114 466 E HA -0.254 4.096 4.350 0.000 0.000 0.199 466 E C 1.523 178.156 176.600 0.054 0.000 1.008 466 E CA 1.327 57.760 56.400 0.055 0.000 0.810 466 E CB -0.235 29.485 29.700 0.034 0.000 0.739 466 E HN 0.431 nan 8.360 nan 0.000 0.456 467 K N 0.493 120.902 120.400 0.016 0.000 2.148 467 K HA -0.081 4.239 4.320 0.000 0.000 0.204 467 K C 2.221 178.789 176.600 -0.052 0.000 1.050 467 K CA 0.794 57.065 56.287 -0.027 0.000 0.942 467 K CB -0.212 32.266 32.500 -0.037 0.000 0.724 467 K HN 0.100 nan 8.250 nan 0.000 0.446 468 V N 0.469 120.387 119.914 0.007 0.000 2.379 468 V HA -0.222 3.899 4.120 0.000 0.000 0.245 468 V C 2.139 178.240 176.094 0.013 0.000 1.044 468 V CA 1.344 63.661 62.300 0.029 0.000 1.036 468 V CB -0.599 31.303 31.823 0.131 0.000 0.664 468 V HN 0.170 nan 8.190 nan 0.000 0.453 469 Y N 1.424 121.672 120.300 -0.086 0.000 2.274 469 Y HA -0.219 4.332 4.550 0.001 0.000 0.290 469 Y C 2.441 178.243 175.900 -0.163 0.000 1.145 469 Y CA 1.837 59.868 58.100 -0.116 0.000 1.203 469 Y CB -0.191 38.231 38.460 -0.064 0.000 0.984 469 Y HN 0.398 nan 8.280 nan 0.000 0.533 470 E N -0.202 119.910 120.200 -0.147 0.000 2.110 470 E HA -0.209 4.141 4.350 0.000 0.000 0.193 470 E C 2.246 178.664 176.600 -0.304 0.000 0.988 470 E CA 1.344 57.607 56.400 -0.228 0.000 0.804 470 E CB -0.270 29.355 29.700 -0.125 0.000 0.745 470 E HN 0.468 nan 8.360 nan 0.000 0.458 471 L N 0.251 121.307 121.223 -0.277 0.000 2.027 471 L HA -0.178 4.163 4.340 0.000 0.000 0.206 471 L C 2.547 179.176 176.870 -0.401 0.000 1.074 471 L CA 0.914 55.579 54.840 -0.292 0.000 0.745 471 L CB -0.240 41.647 42.059 -0.286 0.000 0.898 471 L HN 0.257 nan 8.230 nan 0.000 0.433 472 M N -0.896 118.395 119.600 -0.515 0.000 2.082 472 M HA -0.254 4.227 4.480 0.000 0.000 0.258 472 M C 2.381 177.883 176.300 -1.330 0.000 1.069 472 M CA 1.718 56.427 55.300 -0.985 0.000 1.102 472 M CB -0.484 31.519 32.600 -0.995 0.000 1.336 472 M HN 0.190 nan 8.290 nan 0.000 0.404 473 R N -0.013 119.909 120.500 -0.964 0.000 2.115 473 R HA -0.011 4.329 4.340 0.000 0.000 0.230 473 R C 2.187 178.252 176.300 -0.392 0.000 1.111 473 R CA 1.449 57.168 56.100 -0.634 0.000 0.976 473 R CB -1.047 28.942 30.300 -0.518 0.000 0.870 473 R HN 0.437 nan 8.270 nan 0.000 0.445 474 A N 0.550 123.146 122.820 -0.373 0.000 1.898 474 A HA -0.148 4.172 4.320 0.000 0.000 0.216 474 A C 2.507 179.953 177.584 -0.231 0.000 1.181 474 A CA 1.391 53.287 52.037 -0.235 0.000 0.620 474 A CB -0.802 18.076 19.000 -0.203 0.000 0.819 474 A HN 0.379 nan 8.150 nan 0.000 0.442 475 C N -2.175 116.898 119.300 -0.379 0.000 2.419 475 C HA -0.096 4.364 4.460 0.000 0.000 0.281 475 C C 1.414 176.258 174.990 -0.243 0.000 1.336 475 C CA -0.064 58.764 59.018 -0.315 0.000 1.770 475 C CB -1.433 26.048 27.740 -0.432 0.000 1.929 475 C HN 0.801 nan 8.230 nan 0.000 0.509 476 W N 0.863 121.892 121.300 -0.452 0.000 3.269 476 W HA 0.305 4.965 4.660 0.001 0.000 0.413 476 W C 0.529 176.966 176.519 -0.137 0.000 1.057 476 W CA -0.647 56.218 57.345 -0.799 0.000 1.953 476 W CB -1.224 27.635 29.460 -1.001 0.000 1.053 476 W HN 0.371 nan 8.180 nan 0.000 0.753 477 Q N 0.290 120.209 119.800 0.199 0.000 2.330 477 Q HA -0.112 4.228 4.340 0.000 0.000 0.279 477 Q C 1.485 177.754 176.000 0.448 0.000 1.024 477 Q CA 0.166 56.130 55.803 0.268 0.000 0.900 477 Q CB 1.001 29.824 28.738 0.142 0.000 1.221 477 Q HN 0.388 nan 8.270 nan 0.000 0.396 478 W N 4.365 125.806 121.300 0.236 0.000 2.335 478 W HA -0.165 4.495 4.660 0.001 0.000 0.311 478 W C -0.219 176.372 176.519 0.120 0.000 1.213 478 W CA 0.903 58.362 57.345 0.190 0.000 1.274 478 W CB 0.418 29.931 29.460 0.088 0.000 1.148 478 W HN 0.518 nan 8.180 nan 0.000 0.498 479 N N 1.914 120.745 118.700 0.217 0.000 2.458 479 N HA 0.038 4.778 4.740 0.000 0.000 0.270 479 N C -1.540 173.992 175.510 0.036 0.000 1.102 479 N CA -0.942 52.145 53.050 0.062 0.000 0.967 479 N CB 0.901 39.464 38.487 0.128 0.000 1.078 479 N HN 0.030 nan 8.380 nan 0.000 0.471 480 P HA -0.151 nan 4.420 nan 0.000 0.218 480 P C 1.186 178.492 177.300 0.011 0.000 1.148 480 P CA 1.268 64.368 63.100 -0.000 0.000 0.822 480 P CB 0.213 31.890 31.700 -0.039 0.000 0.784 481 S N -0.795 114.910 115.700 0.009 0.000 2.447 481 S HA -0.125 4.345 4.470 0.000 0.000 0.233 481 S C 1.531 176.138 174.600 0.011 0.000 1.006 481 S CA 1.097 59.302 58.200 0.007 0.000 0.957 481 S CB -1.023 62.181 63.200 0.007 0.000 0.773 481 S HN 0.046 nan 8.310 nan 0.000 0.507 482 D N 1.467 121.885 120.400 0.030 0.000 2.317 482 D HA 0.101 4.742 4.640 0.000 0.000 0.211 482 D C 0.683 176.988 176.300 0.009 0.000 0.966 482 D CA 0.340 54.357 54.000 0.028 0.000 0.876 482 D CB -0.069 40.766 40.800 0.057 0.000 0.927 482 D HN 0.511 nan 8.370 nan 0.000 0.519 483 R N 1.614 122.119 120.500 0.009 0.000 2.594 483 R HA 0.222 4.563 4.340 0.000 0.000 0.272 483 R C -2.128 174.127 176.300 -0.075 0.000 1.074 483 R CA -1.261 54.824 56.100 -0.026 0.000 1.105 483 R CB 0.167 30.466 30.300 -0.003 0.000 1.008 483 R HN 0.020 nan 8.270 nan 0.000 0.472 484 P HA -0.022 nan 4.420 nan 0.000 0.272 484 P C -0.466 176.723 177.300 -0.184 0.000 1.240 484 P CA -0.310 62.714 63.100 -0.127 0.000 0.791 484 P CB 0.664 32.285 31.700 -0.133 0.000 0.978 485 S N 0.026 115.642 115.700 -0.139 0.000 2.614 485 S HA 0.229 4.699 4.470 0.000 0.000 0.265 485 S C 1.057 175.548 174.600 -0.183 0.000 1.303 485 S CA -0.343 57.768 58.200 -0.148 0.000 1.000 485 S CB -0.169 63.009 63.200 -0.037 0.000 0.935 485 S HN 0.300 nan 8.310 nan 0.000 0.551 486 F N 0.613 120.531 119.950 -0.054 0.000 2.234 486 F HA 0.011 4.538 4.527 0.000 0.000 0.299 486 F C 2.775 178.561 175.800 -0.024 0.000 1.087 486 F CA 1.047 58.989 58.000 -0.096 0.000 1.340 486 F CB -0.682 38.237 39.000 -0.134 0.000 1.031 486 F HN 0.770 nan 8.300 nan 0.000 0.500 487 A N 0.399 123.319 122.820 0.167 0.000 1.883 487 A HA -0.249 4.071 4.320 0.000 0.000 0.217 487 A C 2.058 179.708 177.584 0.111 0.000 1.186 487 A CA 2.063 54.183 52.037 0.139 0.000 0.624 487 A CB -0.799 18.255 19.000 0.090 0.000 0.822 487 A HN 0.436 nan 8.150 nan 0.000 0.444 488 E N -0.387 119.840 120.200 0.045 0.000 2.051 488 E HA -0.165 4.185 4.350 0.000 0.000 0.192 488 E C 1.927 178.520 176.600 -0.010 0.000 0.991 488 E CA 1.327 57.727 56.400 0.002 0.000 0.799 488 E CB -0.336 29.341 29.700 -0.037 0.000 0.748 488 E HN 0.708 nan 8.360 nan 0.000 0.449 489 I N 0.597 121.167 120.570 -0.001 0.000 2.179 489 I HA -0.291 3.879 4.170 0.000 0.000 0.242 489 I C 2.626 178.826 176.117 0.137 0.000 1.088 489 I CA 1.501 62.806 61.300 0.007 0.000 1.357 489 I CB -0.322 37.691 38.000 0.022 0.000 1.051 489 I HN 0.164 nan 8.210 nan 0.000 0.409 490 H N 0.813 119.963 119.070 0.133 0.000 2.352 490 H HA -0.257 4.299 4.556 0.000 0.000 0.299 490 H C 2.147 177.572 175.328 0.161 0.000 1.097 490 H CA 2.200 58.360 56.048 0.186 0.000 1.311 490 H CB -0.089 29.740 29.762 0.113 0.000 1.377 490 H HN 0.280 nan 8.280 nan 0.000 0.504 491 Q N 0.195 119.980 119.800 -0.025 0.000 2.124 491 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 491 Q C 2.357 178.309 176.000 -0.079 0.000 0.977 491 Q CA 1.833 57.587 55.803 -0.081 0.000 0.850 491 Q CB -0.562 28.173 28.738 -0.004 0.000 0.901 491 Q HN 0.544 nan 8.270 nan 0.000 0.429 492 A N -0.539 122.226 122.820 -0.091 0.000 1.902 492 A HA -0.111 4.209 4.320 0.000 0.000 0.217 492 A C 1.786 179.285 177.584 -0.143 0.000 1.181 492 A CA 1.347 53.290 52.037 -0.157 0.000 0.623 492 A CB -0.829 18.012 19.000 -0.265 0.000 0.818 492 A HN 0.481 nan 8.150 nan 0.000 0.443 493 F N 0.339 120.286 119.950 -0.006 0.000 2.206 493 F HA -0.072 4.455 4.527 0.000 0.000 0.298 493 F C 2.711 178.533 175.800 0.038 0.000 1.090 493 F CA 1.265 59.286 58.000 0.036 0.000 1.323 493 F CB -0.912 38.131 39.000 0.071 0.000 1.028 493 F HN 0.183 nan 8.300 nan 0.000 0.492 494 E N -0.464 119.787 120.200 0.085 0.000 2.033 494 E HA -0.235 4.115 4.350 0.000 0.000 0.199 494 E C 2.341 179.008 176.600 0.111 0.000 1.011 494 E CA 1.906 58.337 56.400 0.051 0.000 0.815 494 E CB -1.232 28.380 29.700 -0.146 0.000 0.755 494 E HN 0.459 nan 8.360 nan 0.000 0.451 495 T N 0.580 115.162 114.554 0.047 0.000 2.665 495 T HA -0.218 4.133 4.350 0.000 0.000 0.268 495 T C 2.022 176.758 174.700 0.060 0.000 1.035 495 T CA 2.037 64.158 62.100 0.035 0.000 1.151 495 T CB -0.364 68.503 68.868 -0.001 0.000 0.862 495 T HN 0.250 nan 8.240 nan 0.000 0.438 496 M N -0.184 119.473 119.600 0.094 0.000 2.086 496 M HA 0.005 4.486 4.480 0.000 0.000 0.261 496 M C 2.114 178.518 176.300 0.173 0.000 1.067 496 M CA 1.653 57.027 55.300 0.125 0.000 1.116 496 M CB -0.509 32.193 32.600 0.170 0.000 1.348 496 M HN 0.211 nan 8.290 nan 0.000 0.407 497 F N 0.896 120.908 119.950 0.103 0.000 2.333 497 F HA -0.148 4.380 4.527 0.000 0.000 0.300 497 F C 1.072 176.901 175.800 0.048 0.000 1.083 497 F CA 0.764 58.821 58.000 0.094 0.000 1.395 497 F CB 0.221 39.300 39.000 0.131 0.000 1.056 497 F HN 0.154 nan 8.300 nan 0.000 0.529 498 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 498 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 498 Q CA 0.000 55.748 55.803 -0.091 0.000 1.022 498 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481