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 1zy1_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLPEIVASGD PVLHEKAREV DPGEIGSERI QKIIDDMIKV MRLAPGVGLA DATA SEQUENCE APQIGVPLRI IVLEDTKEYI SYAPKEEILA QERRHFDLMV MVNPVLKERS DATA SEQUENCE NKKALFFEGC LSVDGFRAAV ERYLEVVVTG YDRQGKRIEV NASGWQARIL DATA SEQUENCE QHECDHLDGN LYVDKMVPRT FRTVDNLDLP LAEGCPKLGS H 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.302 176.300 0.003 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 L N 4.112 125.336 121.223 0.003 0.000 2.325 3 L HA 0.658 5.011 4.340 0.020 0.000 0.281 3 L C -2.098 174.774 176.870 0.004 0.000 1.004 3 L CA -1.424 53.418 54.840 0.003 0.000 0.823 3 L CB 1.487 43.548 42.059 0.003 0.000 1.236 3 L HN 0.226 nan 8.230 nan 0.000 0.415 4 P HA 0.180 nan 4.420 nan 0.000 0.276 4 P C -0.833 176.470 177.300 0.005 0.000 1.253 4 P CA -0.323 62.780 63.100 0.005 0.000 0.766 4 P CB 0.619 32.322 31.700 0.004 0.000 0.845 5 E N 3.572 123.777 120.200 0.008 0.000 2.385 5 E HA 0.352 4.715 4.350 0.020 0.000 0.254 5 E C -0.138 176.468 176.600 0.010 0.000 1.228 5 E CA -1.002 55.403 56.400 0.009 0.000 0.956 5 E CB 0.553 30.260 29.700 0.012 0.000 1.116 5 E HN 0.330 nan 8.360 nan 0.000 0.507 6 I N 1.682 122.259 120.570 0.013 0.000 2.496 6 I HA 0.057 4.239 4.170 0.020 0.000 0.285 6 I C 0.082 176.215 176.117 0.025 0.000 1.080 6 I CA -0.892 60.417 61.300 0.015 0.000 1.404 6 I CB 0.835 38.846 38.000 0.019 0.000 1.403 6 I HN 0.327 nan 8.210 nan 0.000 0.539 7 V N 3.939 123.867 119.914 0.022 0.000 2.775 7 V HA 0.635 4.767 4.120 0.020 0.000 0.299 7 V C 0.525 176.650 176.094 0.051 0.000 1.062 7 V CA -0.695 61.624 62.300 0.033 0.000 1.063 7 V CB 0.851 32.689 31.823 0.025 0.000 0.994 7 V HN 0.839 nan 8.190 nan 0.000 0.483 8 A N 2.699 125.559 122.820 0.066 0.000 2.330 8 A HA 0.721 5.054 4.320 0.020 0.000 0.329 8 A C 0.406 178.056 177.584 0.110 0.000 1.135 8 A CA -0.586 51.505 52.037 0.090 0.000 0.817 8 A CB 0.952 20.007 19.000 0.092 0.000 1.269 8 A HN 0.897 nan 8.150 nan 0.000 0.469 9 S N -0.530 115.251 115.700 0.136 0.000 2.571 9 S HA 0.345 4.827 4.470 0.020 0.000 0.298 9 S C 1.421 176.150 174.600 0.214 0.000 1.280 9 S CA 1.517 59.846 58.200 0.215 0.000 1.052 9 S CB 0.300 63.606 63.200 0.177 0.000 0.799 9 S HN 2.228 nan 8.310 nan 0.000 0.501 10 G N 2.536 111.552 108.800 0.361 0.000 2.493 10 G HA2 -0.200 3.772 3.960 0.020 0.000 0.206 10 G HA3 -0.200 3.772 3.960 0.020 0.000 0.206 10 G C -0.101 174.905 174.900 0.177 0.000 1.109 10 G CA -0.015 45.167 45.100 0.137 0.000 0.689 10 G HN 0.718 nan 8.290 nan 0.000 0.516 11 D N 3.045 123.554 120.400 0.181 0.000 2.389 11 D HA 0.301 4.953 4.640 0.020 0.000 0.263 11 D C -0.487 175.920 176.300 0.179 0.000 1.255 11 D CA -1.013 53.064 54.000 0.127 0.000 0.914 11 D CB 1.181 42.028 40.800 0.079 0.000 1.116 11 D HN 0.130 nan 8.370 nan 0.000 0.502 12 P HA -0.238 nan 4.420 nan 0.000 0.219 12 P C 1.585 178.954 177.300 0.115 0.000 1.151 12 P CA 0.542 63.738 63.100 0.161 0.000 0.850 12 P CB 0.247 31.995 31.700 0.080 0.000 0.784 13 V N -1.227 118.725 119.914 0.062 0.000 2.453 13 V HA -0.238 3.894 4.120 0.020 0.000 0.252 13 V C 1.888 177.974 176.094 -0.013 0.000 1.068 13 V CA 1.888 64.203 62.300 0.025 0.000 1.070 13 V CB -0.866 30.968 31.823 0.018 0.000 0.664 13 V HN 0.006 nan 8.190 nan 0.000 0.461 14 L N -0.576 120.595 121.223 -0.086 0.000 2.418 14 L HA 0.082 4.434 4.340 0.020 0.000 0.218 14 L C 1.591 178.224 176.870 -0.395 0.000 1.125 14 L CA 1.216 55.906 54.840 -0.250 0.000 0.835 14 L CB -0.497 41.321 42.059 -0.402 0.000 0.953 14 L HN 0.469 nan 8.230 nan 0.000 0.454 15 H N -1.324 117.755 119.070 0.016 0.000 2.469 15 H HA 0.397 4.966 4.556 0.022 0.000 0.286 15 H C -0.469 174.856 175.328 -0.005 0.000 1.106 15 H CA -0.252 55.792 56.048 -0.006 0.000 1.055 15 H CB 0.124 29.876 29.762 -0.017 0.000 1.618 15 H HN 0.233 nan 8.280 nan 0.000 0.559 16 E N 0.855 121.093 120.200 0.063 0.000 2.314 16 E HA 0.200 4.562 4.350 0.020 0.000 0.272 16 E C -0.706 175.909 176.600 0.024 0.000 0.884 16 E CA -1.105 55.322 56.400 0.045 0.000 0.753 16 E CB 2.514 32.240 29.700 0.044 0.000 1.213 16 E HN 0.107 nan 8.360 nan 0.000 0.432 17 K N 1.546 121.958 120.400 0.021 0.000 2.472 17 K HA 0.184 4.516 4.320 0.020 0.000 0.280 17 K C -0.590 176.021 176.600 0.018 0.000 1.028 17 K CA -0.017 56.280 56.287 0.017 0.000 1.045 17 K CB 0.420 32.929 32.500 0.015 0.000 0.902 17 K HN 0.552 nan 8.250 nan 0.000 0.478 18 A N 3.393 126.225 122.820 0.020 0.000 2.354 18 A HA 0.477 4.809 4.320 0.020 0.000 0.269 18 A C 0.187 177.782 177.584 0.018 0.000 1.109 18 A CA -0.382 51.666 52.037 0.020 0.000 0.800 18 A CB 0.511 19.525 19.000 0.023 0.000 1.045 18 A HN 0.961 nan 8.150 nan 0.000 0.489 19 R N 2.159 122.667 120.500 0.015 0.000 2.643 19 R HA 0.346 4.698 4.340 0.020 0.000 0.270 19 R C 0.060 176.367 176.300 0.013 0.000 1.061 19 R CA 0.163 56.270 56.100 0.013 0.000 1.107 19 R CB -0.487 29.818 30.300 0.008 0.000 0.999 19 R HN 0.894 nan 8.270 nan 0.000 0.460 20 E N 0.563 120.771 120.200 0.013 0.000 2.383 20 E HA 0.232 4.594 4.350 0.020 0.000 0.264 20 E C -0.229 176.370 176.600 -0.001 0.000 1.050 20 E CA -0.320 56.088 56.400 0.014 0.000 0.896 20 E CB 1.653 31.366 29.700 0.021 0.000 0.982 20 E HN 0.471 nan 8.360 nan 0.000 0.424 21 V N 2.172 122.079 119.914 -0.011 0.000 2.567 21 V HA 0.059 4.191 4.120 0.020 0.000 0.289 21 V C -0.421 175.632 176.094 -0.069 0.000 1.049 21 V CA -0.424 61.856 62.300 -0.034 0.000 0.969 21 V CB 1.704 33.506 31.823 -0.036 0.000 0.995 21 V HN 0.668 nan 8.190 nan 0.000 0.471 22 D N 7.054 127.410 120.400 -0.074 0.000 2.383 22 D HA 0.320 4.972 4.640 0.020 0.000 0.252 22 D C -2.541 173.651 176.300 -0.179 0.000 1.166 22 D CA -1.147 52.794 54.000 -0.099 0.000 0.879 22 D CB 1.232 41.991 40.800 -0.067 0.000 1.164 22 D HN 0.436 nan 8.370 nan 0.000 0.462 23 P HA 0.169 nan 4.420 nan 0.000 0.266 23 P C 0.760 177.903 177.300 -0.261 0.000 1.195 23 P CA 0.417 63.219 63.100 -0.497 0.000 0.768 23 P CB 1.099 32.405 31.700 -0.658 0.000 0.838 24 G N 2.560 111.224 108.800 -0.226 0.000 3.079 24 G HA2 -0.281 3.691 3.960 0.020 0.000 0.214 24 G HA3 -0.281 3.691 3.960 0.020 0.000 0.214 24 G C 1.193 176.040 174.900 -0.088 0.000 1.335 24 G CA -0.159 44.874 45.100 -0.112 0.000 0.822 24 G HN 0.485 nan 8.290 nan 0.000 0.545 25 E N 1.126 121.271 120.200 -0.091 0.000 2.396 25 E HA -0.013 4.350 4.350 0.020 0.000 0.200 25 E C 2.542 179.104 176.600 -0.064 0.000 1.023 25 E CA 1.015 57.377 56.400 -0.064 0.000 0.857 25 E CB -0.114 29.550 29.700 -0.060 0.000 0.775 25 E HN 0.751 nan 8.360 nan 0.000 0.525 26 I N 0.242 120.758 120.570 -0.091 0.000 2.163 26 I HA -0.201 3.981 4.170 0.020 0.000 0.243 26 I C 2.458 178.552 176.117 -0.038 0.000 1.085 26 I CA 1.383 62.640 61.300 -0.072 0.000 1.347 26 I CB -0.631 37.307 38.000 -0.102 0.000 1.044 26 I HN 0.094 nan 8.210 nan 0.000 0.408 27 G N 0.228 109.007 108.800 -0.034 0.000 2.509 27 G HA2 -0.197 3.775 3.960 0.020 0.000 0.218 27 G HA3 -0.197 3.775 3.960 0.020 0.000 0.218 27 G C 0.957 175.848 174.900 -0.014 0.000 1.124 27 G CA 0.440 45.530 45.100 -0.017 0.000 0.776 27 G HN 0.397 nan 8.290 nan 0.000 0.547 28 S N -0.013 115.675 115.700 -0.020 0.000 2.536 28 S HA -0.131 4.351 4.470 0.020 0.000 0.290 28 S C 1.499 176.093 174.600 -0.010 0.000 1.302 28 S CA 0.713 58.904 58.200 -0.016 0.000 1.037 28 S CB 0.645 63.833 63.200 -0.019 0.000 0.804 28 S HN 0.544 nan 8.310 nan 0.000 0.506 29 E N 3.105 123.300 120.200 -0.007 0.000 2.347 29 E HA -0.126 4.236 4.350 0.020 0.000 0.196 29 E C 2.047 178.644 176.600 -0.004 0.000 1.008 29 E CA 0.550 56.947 56.400 -0.004 0.000 0.852 29 E CB -0.008 29.690 29.700 -0.003 0.000 0.783 29 E HN 0.746 nan 8.360 nan 0.000 0.505 30 R N 0.488 120.984 120.500 -0.006 0.000 2.060 30 R HA -0.039 4.313 4.340 0.020 0.000 0.225 30 R C 2.492 178.788 176.300 -0.005 0.000 1.155 30 R CA 1.316 57.413 56.100 -0.006 0.000 0.930 30 R CB -0.263 30.033 30.300 -0.007 0.000 0.829 30 R HN 0.173 nan 8.270 nan 0.000 0.433 31 I N 1.280 121.845 120.570 -0.008 0.000 2.286 31 I HA -0.291 3.891 4.170 0.020 0.000 0.248 31 I C 2.503 178.618 176.117 -0.003 0.000 1.115 31 I CA 0.975 62.270 61.300 -0.007 0.000 1.392 31 I CB -0.329 37.662 38.000 -0.014 0.000 1.065 31 I HN 0.341 nan 8.210 nan 0.000 0.418 32 Q N 0.862 120.660 119.800 -0.003 0.000 2.112 32 Q HA -0.256 4.096 4.340 0.020 0.000 0.206 32 Q C 2.178 178.180 176.000 0.003 0.000 0.987 32 Q CA 1.461 57.264 55.803 0.001 0.000 0.858 32 Q CB -0.498 28.240 28.738 0.000 0.000 0.905 32 Q HN 0.437 nan 8.270 nan 0.000 0.420 33 K N 0.980 121.381 120.400 0.001 0.000 2.032 33 K HA -0.134 4.198 4.320 0.020 0.000 0.209 33 K C 2.115 178.717 176.600 0.003 0.000 1.048 33 K CA 1.036 57.324 56.287 0.002 0.000 0.927 33 K CB -0.360 32.141 32.500 0.001 0.000 0.712 33 K HN 0.220 nan 8.250 nan 0.000 0.441 34 I N 1.291 121.863 120.570 0.002 0.000 2.151 34 I HA -0.330 3.853 4.170 0.020 0.000 0.243 34 I C 2.431 178.552 176.117 0.006 0.000 1.080 34 I CA 1.334 62.636 61.300 0.003 0.000 1.339 34 I CB -0.319 37.683 38.000 0.003 0.000 1.039 34 I HN 0.142 nan 8.210 nan 0.000 0.409 35 I N 0.522 121.097 120.570 0.008 0.000 2.264 35 I HA -0.328 3.854 4.170 0.020 0.000 0.248 35 I C 2.109 178.233 176.117 0.011 0.000 1.111 35 I CA 1.365 62.673 61.300 0.013 0.000 1.382 35 I CB -0.609 37.400 38.000 0.016 0.000 1.060 35 I HN 0.297 nan 8.210 nan 0.000 0.418 36 D N 1.034 121.439 120.400 0.008 0.000 2.097 36 D HA -0.162 4.490 4.640 0.020 0.000 0.197 36 D C 1.718 178.022 176.300 0.006 0.000 0.984 36 D CA 1.525 55.529 54.000 0.007 0.000 0.826 36 D CB -0.357 40.447 40.800 0.005 0.000 0.973 36 D HN 0.350 nan 8.370 nan 0.000 0.460 37 D N 0.448 120.851 120.400 0.005 0.000 2.092 37 D HA -0.148 4.504 4.640 0.020 0.000 0.193 37 D C 2.253 178.556 176.300 0.005 0.000 0.994 37 D CA 0.953 54.955 54.000 0.004 0.000 0.828 37 D CB -0.210 40.592 40.800 0.003 0.000 0.963 37 D HN 0.162 nan 8.370 nan 0.000 0.450 38 M N 0.032 119.635 119.600 0.005 0.000 2.110 38 M HA -0.199 4.293 4.480 0.020 0.000 0.257 38 M C 2.320 178.626 176.300 0.009 0.000 1.071 38 M CA 1.435 56.739 55.300 0.005 0.000 1.096 38 M CB -0.579 32.025 32.600 0.008 0.000 1.300 38 M HN 0.073 nan 8.290 nan 0.000 0.411 39 I N -0.002 120.575 120.570 0.012 0.000 2.194 39 I HA -0.353 3.829 4.170 0.020 0.000 0.246 39 I C 2.477 178.601 176.117 0.010 0.000 1.093 39 I CA 1.465 62.773 61.300 0.013 0.000 1.355 39 I CB -0.585 37.422 38.000 0.011 0.000 1.046 39 I HN 0.338 nan 8.210 nan 0.000 0.413 40 K N 0.445 120.850 120.400 0.007 0.000 2.001 40 K HA -0.115 4.217 4.320 0.020 0.000 0.208 40 K C 2.137 178.742 176.600 0.008 0.000 1.048 40 K CA 1.406 57.696 56.287 0.006 0.000 0.932 40 K CB -0.411 32.091 32.500 0.004 0.000 0.715 40 K HN 0.200 nan 8.250 nan 0.000 0.437 41 V N 2.258 122.175 119.914 0.006 0.000 2.295 41 V HA -0.266 3.866 4.120 0.020 0.000 0.246 41 V C 2.496 178.595 176.094 0.008 0.000 1.049 41 V CA 1.825 64.128 62.300 0.005 0.000 1.024 41 V CB -0.515 31.310 31.823 0.002 0.000 0.648 41 V HN 0.398 nan 8.190 nan 0.000 0.447 42 M N -0.300 119.307 119.600 0.012 0.000 2.267 42 M HA -0.215 4.277 4.480 0.020 0.000 0.263 42 M C 2.291 178.614 176.300 0.039 0.000 1.063 42 M CA 1.861 57.173 55.300 0.021 0.000 1.090 42 M CB -0.101 32.516 32.600 0.028 0.000 1.392 42 M HN 0.221 nan 8.290 nan 0.000 0.422 43 R N -0.583 119.940 120.500 0.037 0.000 2.156 43 R HA 0.021 4.373 4.340 0.020 0.000 0.207 43 R C 2.036 178.356 176.300 0.033 0.000 1.040 43 R CA 0.501 56.633 56.100 0.053 0.000 1.013 43 R CB -0.288 30.030 30.300 0.030 0.000 0.931 43 R HN 0.294 nan 8.270 nan 0.000 0.465 44 L N 0.864 122.096 121.223 0.015 0.000 2.083 44 L HA 0.052 4.404 4.340 0.020 0.000 0.209 44 L C 0.481 177.349 176.870 -0.004 0.000 1.083 44 L CA 1.438 56.281 54.840 0.005 0.000 0.752 44 L CB -0.383 41.677 42.059 0.002 0.000 0.899 44 L HN 0.024 nan 8.230 nan 0.000 0.433 45 A N -0.489 122.327 122.820 -0.007 0.000 2.317 45 A HA 0.666 4.998 4.320 0.020 0.000 0.327 45 A C -2.386 175.173 177.584 -0.040 0.000 1.178 45 A CA -1.567 50.457 52.037 -0.022 0.000 0.817 45 A CB 0.179 19.170 19.000 -0.015 0.000 1.189 45 A HN 0.153 nan 8.150 nan 0.000 0.489 46 P HA 0.208 nan 4.420 nan 0.000 0.257 46 P C 0.198 177.373 177.300 -0.209 0.000 1.269 46 P CA 0.711 63.711 63.100 -0.166 0.000 1.122 46 P CB 0.206 31.766 31.700 -0.233 0.000 1.285 47 G N 1.046 109.773 108.800 -0.123 0.000 2.481 47 G HA2 0.453 4.425 3.960 0.020 0.000 0.315 47 G HA3 0.453 4.425 3.960 0.020 0.000 0.315 47 G C 0.581 175.475 174.900 -0.009 0.000 1.231 47 G CA -0.805 44.245 45.100 -0.083 0.000 0.968 47 G HN 0.221 nan 8.290 nan 0.000 0.482 48 V N -1.111 118.810 119.914 0.011 0.000 3.660 48 V HA 0.646 4.778 4.120 0.020 0.000 0.276 48 V C 0.825 176.974 176.094 0.093 0.000 1.317 48 V CA 0.663 63.029 62.300 0.109 0.000 1.097 48 V CB -0.144 31.779 31.823 0.168 0.000 0.863 48 V HN 1.063 nan 8.190 nan 0.000 0.438 49 G N -0.241 108.589 108.800 0.051 0.000 2.684 49 G HA2 0.665 4.637 3.960 0.020 0.000 0.290 49 G HA3 0.665 4.637 3.960 0.020 0.000 0.290 49 G C -2.191 172.733 174.900 0.041 0.000 1.425 49 G CA -0.563 44.578 45.100 0.069 0.000 0.822 49 G HN 0.244 nan 8.290 nan 0.000 0.482 50 L N -0.194 121.052 121.223 0.037 0.000 2.735 50 L HA 0.691 5.043 4.340 0.020 0.000 0.258 50 L C -1.064 175.789 176.870 -0.029 0.000 0.920 50 L CA -0.410 54.417 54.840 -0.021 0.000 0.958 50 L CB 1.289 43.341 42.059 -0.011 0.000 1.499 50 L HN 1.260 nan 8.230 nan 0.000 0.441 51 A N 2.731 125.486 122.820 -0.109 0.000 2.355 51 A HA 0.785 5.117 4.320 0.020 0.000 0.324 51 A C 0.982 178.535 177.584 -0.053 0.000 1.117 51 A CA 0.174 52.175 52.037 -0.059 0.000 0.785 51 A CB 1.603 20.578 19.000 -0.042 0.000 1.254 51 A HN 1.273 nan 8.150 nan 0.000 0.453 52 A N 2.599 125.411 122.820 -0.012 0.000 1.909 52 A HA -0.132 4.201 4.320 0.020 0.000 0.221 52 A C -0.363 177.214 177.584 -0.013 0.000 1.223 52 A CA 2.604 54.637 52.037 -0.007 0.000 0.658 52 A CB -1.851 17.152 19.000 0.006 0.000 0.831 52 A HN 0.606 nan 8.150 nan 0.000 0.462 53 P HA -0.178 nan 4.420 nan 0.000 0.218 53 P C 1.290 178.577 177.300 -0.021 0.000 1.146 53 P CA 1.484 64.580 63.100 -0.006 0.000 0.813 53 P CB -0.160 31.547 31.700 0.012 0.000 0.778 54 Q N -0.743 119.023 119.800 -0.057 0.000 2.364 54 Q HA -0.085 4.267 4.340 0.020 0.000 0.209 54 Q C 1.645 177.629 176.000 -0.028 0.000 0.977 54 Q CA 0.900 56.665 55.803 -0.064 0.000 0.885 54 Q CB -0.389 28.266 28.738 -0.138 0.000 0.941 54 Q HN 0.448 nan 8.270 nan 0.000 0.464 55 I N -5.469 115.089 120.570 -0.020 0.000 3.974 55 I HA 0.457 4.639 4.170 0.020 0.000 0.334 55 I C 0.771 176.888 176.117 -0.001 0.000 1.437 55 I CA 0.250 61.546 61.300 -0.007 0.000 1.113 55 I CB 0.532 38.528 38.000 -0.006 0.000 1.063 55 I HN 0.086 nan 8.210 nan 0.000 0.400 56 G N 1.609 110.409 108.800 -0.000 0.000 2.141 56 G HA2 -0.198 3.774 3.960 0.020 0.000 0.242 56 G HA3 -0.198 3.774 3.960 0.020 0.000 0.242 56 G C 0.011 174.914 174.900 0.005 0.000 0.982 56 G CA 0.044 45.147 45.100 0.005 0.000 0.662 56 G HN 0.290 nan 8.290 nan 0.000 0.527 57 V N 2.156 122.072 119.914 0.003 0.000 2.333 57 V HA 0.395 4.527 4.120 0.020 0.000 0.274 57 V C -0.929 175.169 176.094 0.006 0.000 1.028 57 V CA -1.022 61.280 62.300 0.004 0.000 0.851 57 V CB 1.570 33.395 31.823 0.003 0.000 1.000 57 V HN 0.183 nan 8.190 nan 0.000 0.456 58 P HA 0.085 nan 4.420 nan 0.000 0.269 58 P C -0.377 176.930 177.300 0.011 0.000 1.601 58 P CA 0.146 63.252 63.100 0.011 0.000 0.831 58 P CB 0.202 31.908 31.700 0.011 0.000 1.688 59 L N 0.247 121.477 121.223 0.011 0.000 2.334 59 L HA 0.397 4.749 4.340 0.020 0.000 0.270 59 L C 1.147 178.029 176.870 0.019 0.000 1.018 59 L CA -0.930 53.917 54.840 0.011 0.000 0.811 59 L CB 1.399 43.462 42.059 0.007 0.000 1.271 59 L HN -0.042 nan 8.230 nan 0.000 0.443 60 R N 2.803 123.317 120.500 0.023 0.000 2.593 60 R HA 0.530 4.882 4.340 0.020 0.000 0.282 60 R C -0.985 175.339 176.300 0.039 0.000 1.300 60 R CA -0.029 56.091 56.100 0.034 0.000 1.221 60 R CB -0.030 30.294 30.300 0.040 0.000 1.157 60 R HN 0.428 nan 8.270 nan 0.000 0.555 61 I N 4.317 124.909 120.570 0.036 0.000 2.571 61 I HA 0.415 4.597 4.170 0.020 0.000 0.289 61 I C -0.201 175.939 176.117 0.040 0.000 1.115 61 I CA -0.985 60.338 61.300 0.039 0.000 1.045 61 I CB 2.111 40.127 38.000 0.027 0.000 1.238 61 I HN 0.366 nan 8.210 nan 0.000 0.424 62 I N 4.581 125.181 120.570 0.050 0.000 2.689 62 I HA 0.874 5.056 4.170 0.020 0.000 0.299 62 I C -0.966 175.188 176.117 0.062 0.000 1.059 62 I CA -1.010 60.323 61.300 0.055 0.000 1.055 62 I CB 2.339 40.382 38.000 0.071 0.000 1.243 62 I HN 0.350 nan 8.210 nan 0.000 0.425 63 V N 4.407 124.359 119.914 0.063 0.000 2.638 63 V HA 0.807 4.939 4.120 0.020 0.000 0.306 63 V C -0.725 175.427 176.094 0.096 0.000 1.052 63 V CA -0.537 61.806 62.300 0.073 0.000 0.885 63 V CB 1.450 33.302 31.823 0.049 0.000 0.999 63 V HN 0.943 nan 8.190 nan 0.000 0.424 64 L N 1.419 122.727 121.223 0.141 0.000 2.376 64 L HA 1.021 5.373 4.340 0.020 0.000 0.258 64 L C -0.708 176.252 176.870 0.151 0.000 1.013 64 L CA -0.662 54.298 54.840 0.202 0.000 0.822 64 L CB 2.258 44.518 42.059 0.334 0.000 1.388 64 L HN 1.060 nan 8.230 nan 0.000 0.413 65 E N 0.490 120.647 120.200 -0.072 0.000 2.649 65 E HA 0.222 4.584 4.350 0.020 0.000 0.308 65 E C -2.271 173.948 176.600 -0.635 0.000 1.017 65 E CA -0.579 55.507 56.400 -0.525 0.000 0.848 65 E CB 2.073 31.638 29.700 -0.225 0.000 1.240 65 E HN 0.744 nan 8.360 nan 0.000 0.421 66 D N 3.326 123.066 120.400 -1.099 0.000 2.462 66 D HA 0.265 4.917 4.640 0.020 0.000 0.245 66 D C -0.806 175.308 176.300 -0.310 0.000 1.122 66 D CA -0.083 53.638 54.000 -0.466 0.000 0.864 66 D CB 1.698 42.351 40.800 -0.245 0.000 1.098 66 D HN 0.483 nan 8.370 nan 0.000 0.541 67 T N 0.413 114.720 114.554 -0.411 0.000 2.913 67 T HA 0.202 4.564 4.350 0.020 0.000 0.297 67 T C 1.212 175.810 174.700 -0.169 0.000 1.029 67 T CA -0.618 61.268 62.100 -0.357 0.000 1.104 67 T CB 1.700 70.213 68.868 -0.592 0.000 0.964 67 T HN 0.189 nan 8.240 nan 0.000 0.532 68 K N 0.275 120.570 120.400 -0.175 0.000 2.589 68 K HA -0.027 4.305 4.320 0.020 0.000 0.192 68 K C 1.778 178.317 176.600 -0.102 0.000 1.029 68 K CA 0.466 56.633 56.287 -0.201 0.000 1.031 68 K CB 0.085 32.324 32.500 -0.434 0.000 0.821 68 K HN 0.771 nan 8.250 nan 0.000 0.502 69 E N -0.866 119.281 120.200 -0.089 0.000 2.206 69 E HA -0.061 4.301 4.350 0.020 0.000 0.195 69 E C 1.027 177.702 176.600 0.124 0.000 0.935 69 E CA 0.112 56.516 56.400 0.006 0.000 0.875 69 E CB 0.180 29.853 29.700 -0.045 0.000 0.841 69 E HN 0.167 nan 8.360 nan 0.000 0.477 70 Y N 1.562 121.843 120.300 -0.031 0.000 2.053 70 Y HA -0.247 4.321 4.550 0.029 0.000 0.277 70 Y C 2.345 178.252 175.900 0.011 0.000 1.159 70 Y CA 1.060 59.135 58.100 -0.041 0.000 1.125 70 Y CB -0.916 37.518 38.460 -0.043 0.000 0.969 70 Y HN 0.095 nan 8.280 nan 0.000 0.492 71 I N 0.112 120.770 120.570 0.147 0.000 2.145 71 I HA -0.420 3.762 4.170 0.020 0.000 0.244 71 I C 2.598 178.748 176.117 0.056 0.000 1.075 71 I CA 1.935 63.265 61.300 0.050 0.000 1.332 71 I CB -0.880 37.131 38.000 0.018 0.000 1.033 71 I HN 0.266 nan 8.210 nan 0.000 0.410 72 S N 0.765 116.518 115.700 0.089 0.000 2.389 72 S HA -0.277 4.205 4.470 0.020 0.000 0.231 72 S C 1.406 176.041 174.600 0.058 0.000 1.052 72 S CA 1.400 59.642 58.200 0.070 0.000 1.053 72 S CB -1.053 62.212 63.200 0.108 0.000 0.886 72 S HN 0.462 nan 8.310 nan 0.000 0.456 73 Y N 3.138 123.422 120.300 -0.028 0.000 3.040 73 Y HA 0.666 5.228 4.550 0.020 0.000 0.392 73 Y C 0.717 176.584 175.900 -0.055 0.000 1.105 73 Y CA -0.143 57.936 58.100 -0.036 0.000 1.950 73 Y CB -0.891 37.553 38.460 -0.026 0.000 2.014 73 Y HN 0.587 nan 8.280 nan 0.000 0.433 74 A N -0.315 122.509 122.820 0.008 0.000 2.612 74 A HA 0.670 5.002 4.320 0.020 0.000 0.293 74 A C -2.975 174.572 177.584 -0.061 0.000 1.075 74 A CA -1.819 50.197 52.037 -0.035 0.000 0.680 74 A CB 0.769 19.727 19.000 -0.070 0.000 1.279 74 A HN 0.038 nan 8.150 nan 0.000 0.411 75 P HA 0.315 nan 4.420 nan 0.000 0.262 75 P C 1.097 178.359 177.300 -0.063 0.000 1.199 75 P CA 0.803 63.870 63.100 -0.055 0.000 0.763 75 P CB 0.740 32.417 31.700 -0.040 0.000 0.790 76 K N 3.009 123.375 120.400 -0.056 0.000 2.103 76 K HA -0.208 4.124 4.320 0.020 0.000 0.207 76 K C 2.092 178.663 176.600 -0.048 0.000 1.048 76 K CA 2.402 58.657 56.287 -0.054 0.000 0.930 76 K CB -1.785 30.689 32.500 -0.043 0.000 0.716 76 K HN 0.564 nan 8.250 nan 0.000 0.444 77 E N 1.015 121.195 120.200 -0.033 0.000 2.085 77 E HA -0.254 4.109 4.350 0.020 0.000 0.194 77 E C 1.952 178.540 176.600 -0.020 0.000 0.994 77 E CA 1.793 58.184 56.400 -0.016 0.000 0.801 77 E CB -0.533 29.166 29.700 -0.002 0.000 0.743 77 E HN 0.904 nan 8.360 nan 0.000 0.453 78 E N -0.219 119.957 120.200 -0.039 0.000 2.016 78 E HA -0.093 4.269 4.350 0.020 0.000 0.190 78 E C 2.320 178.814 176.600 -0.176 0.000 0.985 78 E CA 1.238 57.599 56.400 -0.065 0.000 0.802 78 E CB -0.307 29.355 29.700 -0.064 0.000 0.762 78 E HN 0.593 nan 8.360 nan 0.000 0.448 79 I N 0.308 120.759 120.570 -0.198 0.000 2.335 79 I HA -0.203 3.979 4.170 0.020 0.000 0.251 79 I C 2.433 178.432 176.117 -0.197 0.000 1.129 79 I CA 1.963 63.104 61.300 -0.266 0.000 1.402 79 I CB -0.825 37.057 38.000 -0.196 0.000 1.069 79 I HN 0.184 nan 8.210 nan 0.000 0.424 80 L N 0.699 121.853 121.223 -0.116 0.000 2.072 80 L HA 0.282 4.634 4.340 0.020 0.000 0.205 80 L C 2.939 179.776 176.870 -0.056 0.000 1.079 80 L CA 2.056 56.857 54.840 -0.066 0.000 0.752 80 L CB -2.212 39.828 42.059 -0.032 0.000 0.906 80 L HN 0.567 nan 8.230 nan 0.000 0.436 81 A N 0.024 122.815 122.820 -0.048 0.000 1.908 81 A HA -0.272 4.060 4.320 0.020 0.000 0.218 81 A C 2.138 179.691 177.584 -0.052 0.000 1.181 81 A CA 1.585 53.640 52.037 0.030 0.000 0.627 81 A CB -0.672 18.410 19.000 0.136 0.000 0.818 81 A HN 0.863 nan 8.150 nan 0.000 0.445 82 Q N -0.370 119.201 119.800 -0.382 0.000 2.373 82 Q HA 0.133 4.486 4.340 0.020 0.000 0.206 82 Q C -0.696 175.184 176.000 -0.200 0.000 0.942 82 Q CA 0.408 55.828 55.803 -0.637 0.000 0.953 82 Q CB -0.278 27.787 28.738 -1.122 0.000 1.022 82 Q HN 0.701 nan 8.270 nan 0.000 0.502 83 E N 1.372 121.512 120.200 -0.100 0.000 2.269 83 E HA -0.230 4.132 4.350 0.020 0.000 0.223 83 E C -0.307 176.304 176.600 0.017 0.000 1.244 83 E CA 0.158 56.550 56.400 -0.012 0.000 0.713 83 E CB -0.899 28.825 29.700 0.040 0.000 1.178 83 E HN 0.324 nan 8.360 nan 0.000 0.370 84 R N 1.774 122.234 120.500 -0.067 0.000 2.408 84 R HA 0.177 4.530 4.340 0.020 0.000 0.308 84 R C -0.322 176.015 176.300 0.060 0.000 1.210 84 R CA -0.174 55.917 56.100 -0.015 0.000 1.115 84 R CB 0.262 30.355 30.300 -0.346 0.000 1.127 84 R HN 0.107 nan 8.270 nan 0.000 0.523 85 R N 2.659 123.248 120.500 0.149 0.000 2.540 85 R HA 0.236 4.588 4.340 0.020 0.000 0.287 85 R C 0.117 176.594 176.300 0.295 0.000 0.980 85 R CA -0.888 55.321 56.100 0.182 0.000 0.966 85 R CB 0.913 31.283 30.300 0.118 0.000 1.106 85 R HN 0.548 nan 8.270 nan 0.000 0.480 86 H N 1.541 120.707 119.070 0.160 0.000 2.615 86 H HA 0.287 4.852 4.556 0.015 0.000 0.363 86 H C -0.621 174.864 175.328 0.263 0.000 1.148 86 H CA -0.527 55.603 56.048 0.135 0.000 1.401 86 H CB 0.611 30.374 29.762 0.002 0.000 1.461 86 H HN 0.562 nan 8.280 nan 0.000 0.588 87 F N -0.807 119.070 119.950 -0.121 0.000 2.631 87 F HA 0.357 4.887 4.527 0.004 0.000 0.308 87 F C -1.021 174.755 175.800 -0.039 0.000 1.097 87 F CA -1.446 56.460 58.000 -0.157 0.000 0.952 87 F CB 0.817 39.769 39.000 -0.081 0.000 1.307 87 F HN 0.319 nan 8.300 nan 0.000 0.450 88 D N 1.967 122.408 120.400 0.069 0.000 2.360 88 D HA 0.223 4.875 4.640 0.020 0.000 0.242 88 D C 0.114 176.429 176.300 0.025 0.000 1.184 88 D CA -0.365 53.639 54.000 0.007 0.000 0.930 88 D CB 1.111 41.934 40.800 0.038 0.000 1.161 88 D HN 0.723 nan 8.370 nan 0.000 0.447 89 L N 0.468 121.679 121.223 -0.019 0.000 2.573 89 L HA 0.036 4.388 4.340 0.020 0.000 0.290 89 L C -0.247 176.674 176.870 0.085 0.000 1.247 89 L CA 0.871 55.717 54.840 0.010 0.000 0.876 89 L CB -0.072 41.987 42.059 0.001 0.000 1.123 89 L HN 0.475 nan 8.230 nan 0.000 0.505 90 M N 4.784 124.455 119.600 0.119 0.000 2.378 90 M HA 0.605 5.097 4.480 0.020 0.000 0.289 90 M C -1.895 174.464 176.300 0.099 0.000 1.136 90 M CA -0.645 54.732 55.300 0.128 0.000 0.917 90 M CB 1.902 34.621 32.600 0.198 0.000 1.669 90 M HN 0.373 nan 8.290 nan 0.000 0.461 91 V N 5.381 125.341 119.914 0.076 0.000 2.588 91 V HA 0.627 4.759 4.120 0.020 0.000 0.304 91 V C -0.777 175.357 176.094 0.067 0.000 1.042 91 V CA -0.483 61.856 62.300 0.066 0.000 0.877 91 V CB 2.177 34.032 31.823 0.054 0.000 0.996 91 V HN 0.931 nan 8.190 nan 0.000 0.425 92 M N 5.189 124.830 119.600 0.068 0.000 2.213 92 M HA 0.537 5.029 4.480 0.020 0.000 0.286 92 M C -0.896 175.454 176.300 0.082 0.000 1.008 92 M CA -0.723 54.622 55.300 0.075 0.000 0.937 92 M CB 2.242 34.879 32.600 0.061 0.000 1.600 92 M HN 0.565 nan 8.290 nan 0.000 0.450 93 V N 0.767 120.747 119.914 0.111 0.000 2.612 93 V HA 0.599 4.731 4.120 0.020 0.000 0.301 93 V C 0.322 176.509 176.094 0.154 0.000 1.046 93 V CA -0.681 61.681 62.300 0.103 0.000 0.946 93 V CB 1.450 33.314 31.823 0.069 0.000 1.003 93 V HN 1.003 nan 8.190 nan 0.000 0.459 94 N N 0.848 119.615 118.700 0.111 0.000 2.716 94 N HA -0.121 4.632 4.740 0.020 0.000 0.250 94 N C -2.187 173.392 175.510 0.115 0.000 1.033 94 N CA 1.285 54.410 53.050 0.124 0.000 0.727 94 N CB -1.493 37.106 38.487 0.186 0.000 0.950 94 N HN 0.893 nan 8.380 nan 0.000 0.541 95 P HA 0.188 nan 4.420 nan 0.000 0.272 95 P C -0.407 176.914 177.300 0.035 0.000 1.223 95 P CA -0.123 63.008 63.100 0.051 0.000 0.784 95 P CB 1.179 32.906 31.700 0.046 0.000 0.923 96 V N 3.741 123.663 119.914 0.014 0.000 2.488 96 V HA 0.283 4.415 4.120 0.020 0.000 0.293 96 V C 0.188 176.279 176.094 -0.006 0.000 1.027 96 V CA -0.625 61.679 62.300 0.006 0.000 0.862 96 V CB 1.519 33.341 31.823 -0.002 0.000 1.008 96 V HN 0.488 nan 8.190 nan 0.000 0.428 97 L N 4.549 125.772 121.223 0.000 0.000 2.325 97 L HA 0.844 5.196 4.340 0.020 0.000 0.279 97 L C -0.488 176.369 176.870 -0.022 0.000 1.054 97 L CA -0.349 54.487 54.840 -0.007 0.000 0.804 97 L CB 1.503 43.569 42.059 0.013 0.000 1.200 97 L HN 0.619 nan 8.230 nan 0.000 0.436 98 K N 3.518 123.889 120.400 -0.049 0.000 2.550 98 K HA 0.246 4.578 4.320 0.020 0.000 0.252 98 K C -1.183 175.328 176.600 -0.148 0.000 0.943 98 K CA -0.593 55.639 56.287 -0.092 0.000 0.806 98 K CB 1.279 33.732 32.500 -0.078 0.000 1.289 98 K HN 0.576 nan 8.250 nan 0.000 0.435 99 E N 4.313 124.337 120.200 -0.294 0.000 2.392 99 E HA 0.072 4.434 4.350 0.020 0.000 0.264 99 E C -0.360 176.088 176.600 -0.253 0.000 1.024 99 E CA 0.110 56.263 56.400 -0.413 0.000 0.903 99 E CB 0.814 29.843 29.700 -1.119 0.000 0.963 99 E HN 0.667 nan 8.360 nan 0.000 0.432 100 R N 0.868 121.272 120.500 -0.160 0.000 2.297 100 R HA 0.069 4.421 4.340 0.020 0.000 0.197 100 R C 0.134 176.385 176.300 -0.081 0.000 0.943 100 R CA 0.626 56.668 56.100 -0.097 0.000 1.038 100 R CB 0.115 30.382 30.300 -0.056 0.000 0.957 100 R HN 0.771 nan 8.270 nan 0.000 0.484 101 S N -3.545 112.094 115.700 -0.102 0.000 2.622 101 S HA 0.115 4.597 4.470 0.020 0.000 0.275 101 S C -0.183 174.413 174.600 -0.006 0.000 1.112 101 S CA -0.356 57.820 58.200 -0.040 0.000 0.837 101 S CB 0.643 63.850 63.200 0.012 0.000 1.082 101 S HN 0.145 nan 8.310 nan 0.000 0.456 102 N N -0.495 118.246 118.700 0.068 0.000 2.521 102 N HA 0.367 5.119 4.740 0.020 0.000 0.188 102 N C 0.653 176.331 175.510 0.281 0.000 1.146 102 N CA 0.692 53.871 53.050 0.215 0.000 0.893 102 N CB -0.787 37.798 38.487 0.164 0.000 0.975 102 N HN 1.310 nan 8.380 nan 0.000 0.451 103 K N 1.068 121.594 120.400 0.210 0.000 2.451 103 K HA 0.337 4.670 4.320 0.020 0.000 0.280 103 K C 0.104 176.802 176.600 0.163 0.000 1.020 103 K CA 0.152 56.554 56.287 0.191 0.000 1.008 103 K CB -0.358 32.214 32.500 0.119 0.000 0.917 103 K HN 0.744 nan 8.250 nan 0.000 0.478 104 K N -0.289 120.119 120.400 0.012 0.000 2.395 104 K HA 0.835 5.167 4.320 0.020 0.000 0.245 104 K C -0.859 175.549 176.600 -0.320 0.000 1.017 104 K CA -0.809 55.413 56.287 -0.108 0.000 0.852 104 K CB 2.517 34.992 32.500 -0.042 0.000 1.311 104 K HN 0.806 nan 8.250 nan 0.000 0.452 105 A N 1.167 123.895 122.820 -0.155 0.000 2.515 105 A HA 0.703 5.035 4.320 0.020 0.000 0.296 105 A C -1.790 175.706 177.584 -0.147 0.000 1.094 105 A CA -0.715 51.255 52.037 -0.111 0.000 0.718 105 A CB 1.343 20.470 19.000 0.211 0.000 1.307 105 A HN 0.591 nan 8.150 nan 0.000 0.408 106 L N 1.552 122.522 121.223 -0.421 0.000 2.406 106 L HA 0.766 5.119 4.340 0.020 0.000 0.270 106 L C -1.945 174.429 176.870 -0.827 0.000 0.982 106 L CA -0.301 54.273 54.840 -0.443 0.000 0.843 106 L CB 0.877 42.718 42.059 -0.364 0.000 1.225 106 L HN 0.815 nan 8.230 nan 0.000 0.412 107 F N 2.083 122.017 119.950 -0.027 0.000 2.715 107 F HA 0.420 4.961 4.527 0.023 0.000 0.318 107 F C -0.488 175.293 175.800 -0.031 0.000 1.141 107 F CA -0.601 57.424 58.000 0.042 0.000 0.950 107 F CB 1.505 40.708 39.000 0.338 0.000 1.374 107 F HN 0.098 nan 8.300 nan 0.000 0.477 108 F N 1.556 121.732 119.950 0.377 0.000 2.467 108 F HA 0.312 4.850 4.527 0.019 0.000 0.362 108 F C 0.380 176.298 175.800 0.197 0.000 1.090 108 F CA 0.186 58.317 58.000 0.219 0.000 1.202 108 F CB 0.552 39.647 39.000 0.158 0.000 1.113 108 F HN 0.297 nan 8.300 nan 0.000 0.541 109 E N 1.048 121.352 120.200 0.173 0.000 2.281 109 E HA 0.758 5.120 4.350 0.020 0.000 0.262 109 E C -0.504 175.916 176.600 -0.301 0.000 0.933 109 E CA -1.007 55.336 56.400 -0.095 0.000 0.809 109 E CB 2.242 31.798 29.700 -0.240 0.000 1.242 109 E HN 0.763 nan 8.360 nan 0.000 0.418 110 G N 0.159 108.735 108.800 -0.373 0.000 2.733 110 G HA2 0.445 4.417 3.960 0.020 0.000 0.297 110 G HA3 0.445 4.417 3.960 0.020 0.000 0.297 110 G C -1.648 173.162 174.900 -0.149 0.000 1.422 110 G CA -0.381 44.556 45.100 -0.271 0.000 0.942 110 G HN 0.579 nan 8.290 nan 0.000 0.510 111 C N 2.276 121.712 119.300 0.225 0.000 2.529 111 C HA 0.628 5.100 4.460 0.020 0.000 0.329 111 C C 1.581 176.751 174.990 0.299 0.000 1.194 111 C CA -0.774 58.500 59.018 0.427 0.000 1.779 111 C CB 0.523 28.763 27.740 0.832 0.000 2.322 111 C HN 0.716 nan 8.230 nan 0.000 0.500 112 L N 2.918 124.272 121.223 0.219 0.000 2.478 112 L HA 0.070 4.422 4.340 0.020 0.000 0.223 112 L C 1.981 178.940 176.870 0.149 0.000 1.140 112 L CA 0.740 55.660 54.840 0.133 0.000 0.842 112 L CB -0.296 41.802 42.059 0.064 0.000 0.953 112 L HN 0.722 nan 8.230 nan 0.000 0.452 113 S N -0.974 114.852 115.700 0.210 0.000 2.556 113 S HA 0.167 4.649 4.470 0.020 0.000 0.216 113 S C 0.560 175.287 174.600 0.210 0.000 0.970 113 S CA 0.002 58.310 58.200 0.181 0.000 0.912 113 S CB 0.581 63.889 63.200 0.179 0.000 0.790 113 S HN 0.096 nan 8.310 nan 0.000 0.504 114 V N 3.454 123.535 119.914 0.279 0.000 2.666 114 V HA 0.187 4.320 4.120 0.020 0.000 0.261 114 V C -0.826 175.489 176.094 0.369 0.000 0.892 114 V CA -1.021 61.473 62.300 0.325 0.000 0.937 114 V CB 0.732 32.768 31.823 0.356 0.000 1.063 114 V HN 0.394 nan 8.190 nan 0.000 0.494 115 D N 1.407 121.968 120.400 0.269 0.000 2.253 115 D HA 0.544 5.196 4.640 0.020 0.000 0.249 115 D C 1.059 177.449 176.300 0.150 0.000 1.049 115 D CA 0.458 54.570 54.000 0.186 0.000 0.929 115 D CB 2.134 42.995 40.800 0.103 0.000 1.176 115 D HN 0.624 nan 8.370 nan 0.000 0.437 116 G N 0.213 108.998 108.800 -0.026 0.000 2.213 116 G HA2 -0.181 3.791 3.960 0.020 0.000 0.226 116 G HA3 -0.181 3.791 3.960 0.020 0.000 0.226 116 G C -0.229 174.258 174.900 -0.687 0.000 0.992 116 G CA -0.006 44.893 45.100 -0.334 0.000 0.632 116 G HN 0.463 nan 8.290 nan 0.000 0.511 117 F N 0.528 120.468 119.950 -0.016 0.000 2.576 117 F HA 0.886 5.425 4.527 0.020 0.000 0.313 117 F C 0.438 176.216 175.800 -0.036 0.000 1.078 117 F CA -1.011 56.902 58.000 -0.146 0.000 0.921 117 F CB 1.785 40.624 39.000 -0.267 0.000 1.232 117 F HN -0.082 nan 8.300 nan 0.000 0.459 118 R N 1.365 121.909 120.500 0.072 0.000 2.867 118 R HA 0.941 5.294 4.340 0.020 0.000 0.268 118 R C -1.535 174.944 176.300 0.298 0.000 1.014 118 R CA -1.444 54.749 56.100 0.156 0.000 0.946 118 R CB 2.165 32.492 30.300 0.046 0.000 1.208 118 R HN 0.783 nan 8.270 nan 0.000 0.477 119 A N 0.255 123.377 122.820 0.503 0.000 2.582 119 A HA 0.616 4.949 4.320 0.020 0.000 0.297 119 A C -1.262 176.493 177.584 0.285 0.000 1.059 119 A CA -0.451 51.925 52.037 0.566 0.000 0.705 119 A CB 1.562 20.988 19.000 0.709 0.000 1.279 119 A HN 0.716 nan 8.150 nan 0.000 0.404 120 A N 1.174 123.922 122.820 -0.119 0.000 2.484 120 A HA 0.526 4.859 4.320 0.020 0.000 0.268 120 A C 0.416 177.932 177.584 -0.113 0.000 1.114 120 A CA 0.517 52.285 52.037 -0.448 0.000 0.780 120 A CB -0.692 17.882 19.000 -0.710 0.000 1.061 120 A HN 2.256 nan 8.150 nan 0.000 0.505 121 V N 1.180 121.057 119.914 -0.061 0.000 2.735 121 V HA 0.642 4.774 4.120 0.020 0.000 0.310 121 V C -0.332 175.733 176.094 -0.049 0.000 1.061 121 V CA -0.843 61.454 62.300 -0.005 0.000 0.913 121 V CB 1.717 33.586 31.823 0.076 0.000 1.005 121 V HN 0.905 nan 8.190 nan 0.000 0.428 122 E N 3.843 124.002 120.200 -0.068 0.000 2.259 122 E HA 0.519 4.881 4.350 0.020 0.000 0.281 122 E C -0.826 175.696 176.600 -0.130 0.000 1.027 122 E CA -0.735 55.604 56.400 -0.102 0.000 0.838 122 E CB 0.773 30.408 29.700 -0.109 0.000 1.066 122 E HN 0.685 nan 8.360 nan 0.000 0.401 123 R N 2.891 123.315 120.500 -0.126 0.000 2.795 123 R HA 0.266 4.618 4.340 0.020 0.000 0.275 123 R C -1.061 175.150 176.300 -0.148 0.000 0.981 123 R CA -0.887 55.126 56.100 -0.145 0.000 0.917 123 R CB 0.807 31.077 30.300 -0.050 0.000 1.202 123 R HN 0.562 nan 8.270 nan 0.000 0.469 124 Y N 1.150 121.452 120.300 0.004 0.000 2.480 124 Y HA -0.065 4.496 4.550 0.019 0.000 0.338 124 Y C 1.697 177.600 175.900 0.005 0.000 1.220 124 Y CA -0.171 57.932 58.100 0.005 0.000 1.430 124 Y CB 0.704 39.165 38.460 0.002 0.000 1.311 124 Y HN 0.304 nan 8.280 nan 0.000 0.575 125 L N 1.491 122.824 121.223 0.184 0.000 2.162 125 L HA 0.076 4.428 4.340 0.020 0.000 0.205 125 L C 0.157 177.080 176.870 0.087 0.000 1.086 125 L CA 1.617 56.523 54.840 0.110 0.000 0.778 125 L CB -0.473 41.633 42.059 0.079 0.000 0.928 125 L HN 0.685 nan 8.230 nan 0.000 0.446 126 E N -1.071 119.181 120.200 0.085 0.000 2.222 126 E HA 0.515 4.877 4.350 0.020 0.000 0.267 126 E C -1.296 175.306 176.600 0.004 0.000 0.884 126 E CA -0.299 56.120 56.400 0.031 0.000 0.764 126 E CB 3.137 32.847 29.700 0.015 0.000 1.169 126 E HN -0.138 nan 8.360 nan 0.000 0.413 127 V N 2.610 122.514 119.914 -0.017 0.000 3.120 127 V HA 0.501 4.633 4.120 0.020 0.000 0.303 127 V C -1.760 174.305 176.094 -0.048 0.000 1.238 127 V CA -0.736 61.540 62.300 -0.040 0.000 1.008 127 V CB 2.408 34.226 31.823 -0.009 0.000 1.064 127 V HN 0.437 nan 8.190 nan 0.000 0.434 128 V N 6.070 125.951 119.914 -0.055 0.000 2.531 128 V HA 0.798 4.930 4.120 0.020 0.000 0.301 128 V C -1.205 174.862 176.094 -0.046 0.000 1.034 128 V CA -0.142 62.127 62.300 -0.052 0.000 0.865 128 V CB 1.969 33.760 31.823 -0.053 0.000 0.995 128 V HN 0.794 nan 8.190 nan 0.000 0.424 129 V N 6.216 126.105 119.914 -0.042 0.000 2.444 129 V HA 0.584 4.716 4.120 0.020 0.000 0.294 129 V C 0.428 176.498 176.094 -0.040 0.000 1.022 129 V CA -0.073 62.208 62.300 -0.033 0.000 0.850 129 V CB 1.850 33.660 31.823 -0.021 0.000 0.992 129 V HN 1.046 nan 8.190 nan 0.000 0.426 130 T N 1.459 115.986 114.554 -0.045 0.000 2.884 130 T HA 0.972 5.334 4.350 0.020 0.000 0.277 130 T C 0.363 175.020 174.700 -0.071 0.000 0.976 130 T CA 0.168 62.225 62.100 -0.071 0.000 0.956 130 T CB 1.932 70.750 68.868 -0.082 0.000 1.113 130 T HN 1.668 nan 8.240 nan 0.000 0.554 131 G N -0.374 108.337 108.800 -0.149 0.000 2.260 131 G HA2 0.255 4.227 3.960 0.020 0.000 0.250 131 G HA3 0.255 4.227 3.960 0.020 0.000 0.250 131 G C -2.054 172.663 174.900 -0.304 0.000 1.340 131 G CA -0.968 44.048 45.100 -0.139 0.000 1.056 131 G HN 0.837 nan 8.290 nan 0.000 0.471 132 Y N 1.647 121.951 120.300 0.007 0.000 2.446 132 Y HA 0.535 5.095 4.550 0.016 0.000 0.345 132 Y C 0.337 176.243 175.900 0.010 0.000 0.984 132 Y CA -0.348 57.756 58.100 0.007 0.000 1.058 132 Y CB 1.864 40.328 38.460 0.007 0.000 1.220 132 Y HN 0.795 nan 8.280 nan 0.000 0.455 133 D N 0.955 121.455 120.400 0.166 0.000 2.414 133 D HA 0.083 4.736 4.640 0.020 0.000 0.251 133 D C 1.158 177.517 176.300 0.099 0.000 1.252 133 D CA -0.519 53.542 54.000 0.102 0.000 0.999 133 D CB 0.595 41.437 40.800 0.069 0.000 1.093 133 D HN 0.597 nan 8.370 nan 0.000 0.515 134 R N -0.841 119.699 120.500 0.067 0.000 2.139 134 R HA -0.224 4.129 4.340 0.020 0.000 0.243 134 R C 1.023 177.348 176.300 0.042 0.000 1.145 134 R CA 1.581 57.711 56.100 0.050 0.000 0.976 134 R CB -0.068 30.256 30.300 0.039 0.000 0.866 134 R HN 0.489 nan 8.270 nan 0.000 0.449 135 Q N -1.402 118.427 119.800 0.049 0.000 2.217 135 Q HA 0.212 4.564 4.340 0.020 0.000 0.226 135 Q C 0.577 176.607 176.000 0.050 0.000 0.875 135 Q CA 0.485 56.312 55.803 0.039 0.000 0.974 135 Q CB 1.238 29.997 28.738 0.035 0.000 1.079 135 Q HN 0.553 nan 8.270 nan 0.000 0.463 136 G N 0.541 109.382 108.800 0.068 0.000 2.184 136 G HA2 -0.346 3.626 3.960 0.020 0.000 0.264 136 G HA3 -0.346 3.626 3.960 0.020 0.000 0.264 136 G C 0.038 175.083 174.900 0.241 0.000 0.975 136 G CA 0.052 45.197 45.100 0.076 0.000 0.642 136 G HN 0.303 nan 8.290 nan 0.000 0.536 137 K N 1.210 121.728 120.400 0.196 0.000 2.249 137 K HA 0.356 4.688 4.320 0.020 0.000 0.280 137 K C 0.900 177.588 176.600 0.146 0.000 1.033 137 K CA -0.597 55.791 56.287 0.168 0.000 0.946 137 K CB 0.587 33.135 32.500 0.080 0.000 1.005 137 K HN 0.516 nan 8.250 nan 0.000 0.469 138 R N 4.017 124.524 120.500 0.013 0.000 2.370 138 R HA 0.234 4.586 4.340 0.020 0.000 0.309 138 R C 0.352 176.556 176.300 -0.160 0.000 1.059 138 R CA -0.197 55.730 56.100 -0.289 0.000 0.981 138 R CB -0.430 29.591 30.300 -0.464 0.000 0.972 138 R HN 0.601 nan 8.270 nan 0.000 0.437 139 I N -1.932 118.547 120.570 -0.151 0.000 3.133 139 I HA 0.554 4.736 4.170 0.020 0.000 0.311 139 I C -0.716 175.343 176.117 -0.097 0.000 1.072 139 I CA -1.166 60.082 61.300 -0.085 0.000 1.015 139 I CB 2.389 40.367 38.000 -0.037 0.000 1.233 139 I HN 0.678 nan 8.210 nan 0.000 0.473 140 E N 2.347 122.507 120.200 -0.067 0.000 2.528 140 E HA 0.399 4.761 4.350 0.020 0.000 0.277 140 E C -1.908 174.663 176.600 -0.049 0.000 0.980 140 E CA -0.501 55.861 56.400 -0.063 0.000 0.796 140 E CB 1.986 31.648 29.700 -0.064 0.000 1.427 140 E HN 0.570 nan 8.360 nan 0.000 0.394 141 V N 4.264 124.150 119.914 -0.046 0.000 2.498 141 V HA 0.316 4.448 4.120 0.020 0.000 0.279 141 V C 0.200 176.261 176.094 -0.056 0.000 1.048 141 V CA -0.545 61.726 62.300 -0.049 0.000 0.967 141 V CB 1.257 33.052 31.823 -0.047 0.000 0.988 141 V HN 0.607 nan 8.190 nan 0.000 0.473 142 N N 3.065 121.729 118.700 -0.059 0.000 2.362 142 N HA 0.814 5.566 4.740 0.020 0.000 0.298 142 N C -0.507 174.957 175.510 -0.077 0.000 1.048 142 N CA -0.156 52.859 53.050 -0.059 0.000 0.858 142 N CB 2.444 40.902 38.487 -0.048 0.000 1.218 142 N HN 0.842 nan 8.380 nan 0.000 0.488 143 A N 0.736 123.510 122.820 -0.077 0.000 2.610 143 A HA 0.744 5.076 4.320 0.020 0.000 0.291 143 A C -0.911 176.635 177.584 -0.063 0.000 1.086 143 A CA -0.562 51.415 52.037 -0.099 0.000 0.677 143 A CB 1.212 20.111 19.000 -0.168 0.000 1.278 143 A HN 0.636 nan 8.150 nan 0.000 0.414 144 S N -0.771 114.896 115.700 -0.055 0.000 2.705 144 S HA 0.929 5.411 4.470 0.020 0.000 0.280 144 S C 0.587 175.194 174.600 0.013 0.000 1.174 144 S CA 0.374 58.568 58.200 -0.009 0.000 0.823 144 S CB 0.680 63.884 63.200 0.006 0.000 1.162 144 S HN 2.875 nan 8.310 nan 0.000 0.487 145 G N 0.728 109.564 108.800 0.059 0.000 2.575 145 G HA2 -0.319 3.653 3.960 0.020 0.000 0.267 145 G HA3 -0.319 3.653 3.960 0.020 0.000 0.267 145 G C 0.613 175.612 174.900 0.166 0.000 1.264 145 G CA 0.333 45.502 45.100 0.115 0.000 0.935 145 G HN 1.069 nan 8.290 nan 0.000 0.568 146 W N 0.840 122.116 121.300 -0.041 0.000 2.331 146 W HA -0.176 4.493 4.660 0.015 0.000 0.291 146 W C 2.669 179.198 176.519 0.018 0.000 1.214 146 W CA 2.143 59.479 57.345 -0.015 0.000 1.228 146 W CB 0.002 29.463 29.460 0.002 0.000 1.135 146 W HN 0.783 nan 8.180 nan 0.000 0.537 147 Q N 0.138 119.990 119.800 0.087 0.000 2.084 147 Q HA -0.177 4.176 4.340 0.020 0.000 0.202 147 Q C 2.391 178.296 176.000 -0.158 0.000 0.978 147 Q CA 2.096 57.796 55.803 -0.172 0.000 0.844 147 Q CB -0.430 27.997 28.738 -0.519 0.000 0.898 147 Q HN 0.147 nan 8.270 nan 0.000 0.426 148 A N 1.108 123.868 122.820 -0.099 0.000 1.933 148 A HA -0.240 4.092 4.320 0.020 0.000 0.218 148 A C 2.059 179.603 177.584 -0.066 0.000 1.175 148 A CA 1.615 53.615 52.037 -0.062 0.000 0.628 148 A CB -0.665 18.329 19.000 -0.009 0.000 0.814 148 A HN 0.457 nan 8.150 nan 0.000 0.444 149 R N 0.011 120.431 120.500 -0.133 0.000 2.080 149 R HA -0.128 4.224 4.340 0.020 0.000 0.236 149 R C 1.942 178.117 176.300 -0.208 0.000 1.137 149 R CA 2.094 58.055 56.100 -0.232 0.000 0.943 149 R CB -0.521 29.454 30.300 -0.541 0.000 0.846 149 R HN 0.525 nan 8.270 nan 0.000 0.431 150 I N 0.897 121.315 120.570 -0.253 0.000 2.163 150 I HA -0.334 3.848 4.170 0.020 0.000 0.243 150 I C 2.378 178.512 176.117 0.028 0.000 1.085 150 I CA 1.368 62.603 61.300 -0.108 0.000 1.347 150 I CB -0.417 37.577 38.000 -0.010 0.000 1.044 150 I HN 0.268 nan 8.210 nan 0.000 0.408 151 L N 0.155 121.380 121.223 0.004 0.000 2.013 151 L HA -0.289 4.064 4.340 0.020 0.000 0.212 151 L C 2.773 179.677 176.870 0.057 0.000 1.073 151 L CA 1.668 56.527 54.840 0.031 0.000 0.753 151 L CB -0.615 41.439 42.059 -0.008 0.000 0.890 151 L HN 0.340 nan 8.230 nan 0.000 0.432 152 Q N -1.325 118.501 119.800 0.044 0.000 2.084 152 Q HA -0.275 4.077 4.340 0.020 0.000 0.202 152 Q C 2.074 178.117 176.000 0.071 0.000 0.978 152 Q CA 1.888 57.725 55.803 0.057 0.000 0.844 152 Q CB -0.295 28.475 28.738 0.052 0.000 0.898 152 Q HN 0.533 nan 8.270 nan 0.000 0.426 153 H N 0.914 119.983 119.070 -0.002 0.000 2.251 153 H HA -0.157 4.411 4.556 0.020 0.000 0.294 153 H C 1.944 177.365 175.328 0.155 0.000 1.078 153 H CA 2.036 58.108 56.048 0.040 0.000 1.246 153 H CB 0.223 29.998 29.762 0.022 0.000 1.358 153 H HN 0.137 nan 8.280 nan 0.000 0.488 154 E N -0.082 120.312 120.200 0.324 0.000 2.085 154 E HA -0.187 4.175 4.350 0.020 0.000 0.194 154 E C 2.729 179.433 176.600 0.173 0.000 0.994 154 E CA 1.170 57.739 56.400 0.283 0.000 0.801 154 E CB -1.087 28.722 29.700 0.182 0.000 0.743 154 E HN 0.511 nan 8.360 nan 0.000 0.453 155 C N 1.530 120.892 119.300 0.103 0.000 2.425 155 C HA -0.108 4.364 4.460 0.020 0.000 0.277 155 C C 2.228 177.237 174.990 0.031 0.000 1.280 155 C CA 0.561 59.617 59.018 0.063 0.000 1.744 155 C CB -0.796 26.973 27.740 0.047 0.000 1.989 155 C HN 0.403 nan 8.230 nan 0.000 0.491 156 D N -0.165 120.224 120.400 -0.020 0.000 2.104 156 D HA -0.145 4.507 4.640 0.020 0.000 0.194 156 D C 1.891 178.117 176.300 -0.123 0.000 0.994 156 D CA 1.299 55.239 54.000 -0.101 0.000 0.830 156 D CB -0.695 39.982 40.800 -0.205 0.000 0.959 156 D HN 0.602 nan 8.370 nan 0.000 0.452 157 H N 0.531 119.544 119.070 -0.096 0.000 2.321 157 H HA -0.088 4.480 4.556 0.021 0.000 0.295 157 H C 2.308 177.607 175.328 -0.048 0.000 1.102 157 H CA 0.782 56.780 56.048 -0.083 0.000 1.266 157 H CB -0.342 29.385 29.762 -0.059 0.000 1.363 157 H HN 0.205 nan 8.280 nan 0.000 0.492 158 L N 0.434 121.717 121.223 0.099 0.000 2.549 158 L HA -0.132 4.220 4.340 0.020 0.000 0.230 158 L C 0.876 177.764 176.870 0.029 0.000 1.162 158 L CA 0.781 55.656 54.840 0.057 0.000 0.834 158 L CB -0.126 41.965 42.059 0.053 0.000 0.947 158 L HN 0.120 nan 8.230 nan 0.000 0.452 159 D N -0.429 119.976 120.400 0.009 0.000 2.431 159 D HA 0.167 4.819 4.640 0.020 0.000 0.213 159 D C 1.326 177.620 176.300 -0.009 0.000 1.130 159 D CA 0.707 54.707 54.000 -0.000 0.000 0.834 159 D CB 1.028 41.825 40.800 -0.004 0.000 0.985 159 D HN 0.243 nan 8.370 nan 0.000 0.504 160 G N 1.679 110.465 108.800 -0.023 0.000 2.149 160 G HA2 -0.228 3.744 3.960 0.020 0.000 0.235 160 G HA3 -0.228 3.744 3.960 0.020 0.000 0.235 160 G C -0.144 174.727 174.900 -0.048 0.000 1.018 160 G CA -0.441 44.642 45.100 -0.028 0.000 0.728 160 G HN 0.181 nan 8.290 nan 0.000 0.508 161 N N -0.022 118.607 118.700 -0.118 0.000 2.354 161 N HA 0.655 5.407 4.740 0.020 0.000 0.287 161 N C -0.030 175.309 175.510 -0.285 0.000 1.016 161 N CA -0.371 52.595 53.050 -0.141 0.000 0.871 161 N CB 1.945 40.368 38.487 -0.108 0.000 1.299 161 N HN 0.245 nan 8.380 nan 0.000 0.482 162 L N 1.757 122.851 121.223 -0.214 0.000 2.330 162 L HA 0.366 4.718 4.340 0.020 0.000 0.271 162 L C 1.575 178.365 176.870 -0.135 0.000 1.013 162 L CA -1.009 53.681 54.840 -0.250 0.000 0.816 162 L CB 1.088 43.042 42.059 -0.176 0.000 1.287 162 L HN 0.638 nan 8.230 nan 0.000 0.435 163 Y N 1.109 121.346 120.300 -0.105 0.000 2.241 163 Y HA -0.201 4.362 4.550 0.021 0.000 0.286 163 Y C 1.937 177.856 175.900 0.032 0.000 1.166 163 Y CA 1.326 59.426 58.100 -0.001 0.000 1.203 163 Y CB -1.159 37.372 38.460 0.119 0.000 0.977 163 Y HN 0.377 nan 8.280 nan 0.000 0.529 164 V N -1.076 118.520 119.914 -0.530 0.000 2.453 164 V HA -0.288 3.844 4.120 0.020 0.000 0.252 164 V C 1.170 177.152 176.094 -0.187 0.000 1.068 164 V CA 2.241 64.307 62.300 -0.389 0.000 1.070 164 V CB -0.647 30.891 31.823 -0.475 0.000 0.664 164 V HN 0.479 nan 8.190 nan 0.000 0.461 165 D N 0.083 120.402 120.400 -0.135 0.000 2.325 165 D HA 0.139 4.792 4.640 0.020 0.000 0.225 165 D C 1.289 177.560 176.300 -0.049 0.000 1.096 165 D CA 0.352 54.297 54.000 -0.092 0.000 0.844 165 D CB 0.324 41.076 40.800 -0.080 0.000 0.925 165 D HN 0.615 nan 8.370 nan 0.000 0.513 166 K N 0.268 120.660 120.400 -0.015 0.000 2.520 166 K HA 0.193 4.525 4.320 0.020 0.000 0.206 166 K C 0.735 177.361 176.600 0.042 0.000 1.122 166 K CA -0.102 56.190 56.287 0.009 0.000 1.045 166 K CB 0.978 33.490 32.500 0.020 0.000 0.932 166 K HN 0.134 nan 8.250 nan 0.000 0.571 167 M N 0.052 119.692 119.600 0.068 0.000 2.247 167 M HA 0.286 4.779 4.480 0.020 0.000 0.326 167 M C 0.240 176.571 176.300 0.053 0.000 1.134 167 M CA -0.595 54.771 55.300 0.110 0.000 1.136 167 M CB 0.746 33.474 32.600 0.214 0.000 1.454 167 M HN -0.373 nan 8.290 nan 0.000 0.467 168 V N 2.549 122.488 119.914 0.043 0.000 2.470 168 V HA 0.199 4.331 4.120 0.020 0.000 0.276 168 V C -1.998 174.123 176.094 0.044 0.000 1.040 168 V CA -1.275 61.033 62.300 0.013 0.000 1.008 168 V CB 0.091 31.897 31.823 -0.028 0.000 0.990 168 V HN 0.722 nan 8.190 nan 0.000 0.477 169 P HA 0.039 nan 4.420 nan 0.000 0.263 169 P C 0.472 177.812 177.300 0.067 0.000 1.175 169 P CA 0.353 63.476 63.100 0.038 0.000 0.761 169 P CB 0.124 31.834 31.700 0.015 0.000 0.794 170 R N -0.484 120.074 120.500 0.097 0.000 3.954 170 R HA -0.180 4.172 4.340 0.020 0.000 0.422 170 R C 1.016 177.423 176.300 0.178 0.000 1.091 170 R CA 1.485 57.660 56.100 0.126 0.000 1.168 170 R CB -3.010 27.341 30.300 0.086 0.000 1.752 170 R HN 0.679 nan 8.270 nan 0.000 0.547 171 T N -2.868 111.814 114.554 0.215 0.000 3.014 171 T HA 0.139 4.501 4.350 0.020 0.000 0.250 171 T C 0.529 175.484 174.700 0.424 0.000 1.060 171 T CA -0.323 61.949 62.100 0.287 0.000 1.040 171 T CB 0.095 69.048 68.868 0.141 0.000 0.971 171 T HN 0.245 nan 8.240 nan 0.000 0.497 172 F N 4.096 124.181 119.950 0.225 0.000 2.629 172 F HA 0.295 4.834 4.527 0.020 0.000 0.369 172 F C 0.827 176.792 175.800 0.276 0.000 1.125 172 F CA 0.113 58.263 58.000 0.248 0.000 1.330 172 F CB 0.470 39.544 39.000 0.123 0.000 1.071 172 F HN 0.385 nan 8.300 nan 0.000 0.595 173 R N 2.054 122.424 120.500 -0.215 0.000 2.765 173 R HA 0.304 4.656 4.340 0.020 0.000 0.277 173 R C -1.595 174.652 176.300 -0.088 0.000 1.028 173 R CA -1.094 54.981 56.100 -0.041 0.000 0.860 173 R CB 0.403 30.700 30.300 -0.006 0.000 1.270 173 R HN 0.444 nan 8.270 nan 0.000 0.484 174 T N 1.137 115.618 114.554 -0.121 0.000 2.918 174 T HA 0.097 4.460 4.350 0.020 0.000 0.302 174 T C 1.680 176.205 174.700 -0.293 0.000 1.045 174 T CA -0.020 61.851 62.100 -0.382 0.000 1.114 174 T CB 1.313 70.010 68.868 -0.285 0.000 0.965 174 T HN 0.580 nan 8.240 nan 0.000 0.540 175 V N 0.364 120.086 119.914 -0.319 0.000 2.469 175 V HA -0.163 3.969 4.120 0.020 0.000 0.251 175 V C 1.725 177.707 176.094 -0.187 0.000 1.064 175 V CA 1.733 63.902 62.300 -0.218 0.000 1.066 175 V CB -0.550 31.165 31.823 -0.180 0.000 0.667 175 V HN 0.709 nan 8.190 nan 0.000 0.461 176 D N 1.435 121.727 120.400 -0.180 0.000 2.084 176 D HA -0.130 4.522 4.640 0.020 0.000 0.194 176 D C 1.653 177.879 176.300 -0.124 0.000 0.990 176 D CA 1.785 55.705 54.000 -0.133 0.000 0.826 176 D CB -0.521 40.210 40.800 -0.115 0.000 0.971 176 D HN 0.519 nan 8.370 nan 0.000 0.453 177 N N 1.128 119.753 118.700 -0.125 0.000 2.485 177 N HA -0.045 4.707 4.740 0.020 0.000 0.199 177 N C 1.665 177.084 175.510 -0.152 0.000 1.236 177 N CA -0.077 52.912 53.050 -0.102 0.000 0.852 177 N CB 0.119 38.570 38.487 -0.060 0.000 1.018 177 N HN 0.137 nan 8.380 nan 0.000 0.457 178 L N 1.283 122.376 121.223 -0.216 0.000 2.013 178 L HA -0.149 4.204 4.340 0.020 0.000 0.212 178 L C 1.127 177.787 176.870 -0.351 0.000 1.073 178 L CA 1.954 56.574 54.840 -0.366 0.000 0.753 178 L CB -0.415 41.442 42.059 -0.337 0.000 0.890 178 L HN 0.047 nan 8.230 nan 0.000 0.432 179 D N -0.427 119.858 120.400 -0.193 0.000 2.349 179 D HA 0.068 4.721 4.640 0.020 0.000 0.224 179 D C 0.904 177.167 176.300 -0.061 0.000 1.029 179 D CA 0.110 54.040 54.000 -0.117 0.000 0.879 179 D CB 0.039 40.794 40.800 -0.075 0.000 0.906 179 D HN 0.302 nan 8.370 nan 0.000 0.528 180 L N 1.677 122.862 121.223 -0.062 0.000 2.483 180 L HA 0.102 4.454 4.340 0.020 0.000 0.275 180 L C -1.731 175.151 176.870 0.019 0.000 1.220 180 L CA -1.383 53.447 54.840 -0.017 0.000 0.833 180 L CB -0.243 41.808 42.059 -0.013 0.000 1.102 180 L HN -0.238 nan 8.230 nan 0.000 0.490 181 P HA 0.045 nan 4.420 nan 0.000 0.270 181 P C -0.807 176.547 177.300 0.088 0.000 1.221 181 P CA -0.111 63.025 63.100 0.061 0.000 0.788 181 P CB 0.398 32.125 31.700 0.045 0.000 0.904 182 L N 0.603 121.889 121.223 0.104 0.000 2.334 182 L HA 0.517 4.870 4.340 0.020 0.000 0.277 182 L C 0.800 177.717 176.870 0.078 0.000 1.075 182 L CA -0.979 53.931 54.840 0.117 0.000 0.804 182 L CB 0.799 42.925 42.059 0.111 0.000 1.174 182 L HN 0.387 nan 8.230 nan 0.000 0.438 183 A N 1.830 124.695 122.820 0.074 0.000 2.332 183 A HA 0.274 4.607 4.320 0.020 0.000 0.258 183 A C 0.024 177.634 177.584 0.043 0.000 1.087 183 A CA -0.469 51.600 52.037 0.054 0.000 0.802 183 A CB 0.227 19.260 19.000 0.054 0.000 1.042 183 A HN 0.672 nan 8.150 nan 0.000 0.489 184 E N -0.230 119.990 120.200 0.033 0.000 2.568 184 E HA 0.336 4.698 4.350 0.020 0.000 0.262 184 E C 1.265 177.878 176.600 0.022 0.000 0.961 184 E CA 1.728 58.143 56.400 0.025 0.000 0.945 184 E CB 0.227 29.939 29.700 0.020 0.000 0.924 184 E HN 1.350 nan 8.360 nan 0.000 0.467 185 G N 2.070 110.880 108.800 0.017 0.000 2.475 185 G HA2 -0.294 3.678 3.960 0.020 0.000 0.209 185 G HA3 -0.294 3.678 3.960 0.020 0.000 0.209 185 G C 0.359 175.265 174.900 0.009 0.000 1.127 185 G CA -0.233 44.874 45.100 0.012 0.000 0.681 185 G HN 0.694 nan 8.290 nan 0.000 0.517 186 C N 5.180 124.489 119.300 0.016 0.000 2.538 186 C HA 0.452 4.925 4.460 0.020 0.000 0.408 186 C C -0.287 174.699 174.990 -0.006 0.000 1.421 186 C CA -0.339 58.684 59.018 0.009 0.000 1.642 186 C CB 0.001 27.756 27.740 0.025 0.000 2.553 186 C HN 0.624 nan 8.230 nan 0.000 0.604 187 P HA 0.270 nan 4.420 nan 0.000 0.271 187 P C -0.272 177.001 177.300 -0.045 0.000 1.238 187 P CA 0.090 63.171 63.100 -0.032 0.000 0.794 187 P CB 0.490 32.165 31.700 -0.042 0.000 0.959 188 K N 1.408 121.783 120.400 -0.042 0.000 2.185 188 K HA 0.352 4.684 4.320 0.020 0.000 0.271 188 K C 0.404 176.935 176.600 -0.115 0.000 1.013 188 K CA -0.609 55.648 56.287 -0.049 0.000 0.943 188 K CB -0.235 32.251 32.500 -0.023 0.000 0.998 188 K HN 0.469 nan 8.250 nan 0.000 0.468 189 L N 0.793 121.928 121.223 -0.146 0.000 2.475 189 L HA 0.635 4.987 4.340 0.020 0.000 0.253 189 L C 1.412 178.076 176.870 -0.344 0.000 1.198 189 L CA 0.813 55.461 54.840 -0.320 0.000 0.814 189 L CB 0.958 42.871 42.059 -0.244 0.000 1.134 189 L HN 1.202 nan 8.230 nan 0.000 0.478 190 G N 0.602 108.963 108.800 -0.732 0.000 2.418 190 G HA2 -0.020 3.952 3.960 0.020 0.000 0.206 190 G HA3 -0.020 3.952 3.960 0.020 0.000 0.206 190 G C -0.733 174.011 174.900 -0.259 0.000 1.202 190 G CA -0.176 44.719 45.100 -0.341 0.000 1.061 190 G HN 1.060 nan 8.290 nan 0.000 0.563 191 S N -1.111 114.549 115.700 -0.068 0.000 2.656 191 S HA 0.770 5.252 4.470 0.020 0.000 0.273 191 S C -0.501 174.085 174.600 -0.023 0.000 1.168 191 S CA -0.335 57.773 58.200 -0.154 0.000 0.817 191 S CB 1.617 64.769 63.200 -0.080 0.000 1.146 191 S HN 1.228 nan 8.310 nan 0.000 0.475 192 H N 0.000 119.087 119.070 0.028 0.000 2.539 192 H HA 0.000 4.569 4.556 0.021 0.000 0.296 192 H CA 0.000 56.063 56.048 0.025 0.000 1.023 192 H CB 0.000 29.775 29.762 0.022 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496