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 3evd_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTLGEVWKRE LNLLDKRQFE LYKRTDIVEV DRDTARRHLA EGKVDTGVAV DATA SEQUENCE SRGTAKLRWF HERGYVKLEG RVIDLGCGRG GWCYYAAAQK EVSGVKGFTL DATA SEQUENCE GRDGHEKPMN VQSLGWNIIT FKDKTDIHRL EPVKCDTLLC DIGESSSSSV DATA SEQUENCE TEGERTVRVL DTVEKWLACG VDNFCVKVLA PYMPDVLEKL ELLQRRFGGT DATA SEQUENCE VIRNPLSRNS THEMYYVSGA RSNVTFTVNQ TSRLLMRRMR RPTGKVTLEA DATA SEQUENCE DVILPIGTRS V 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.639 176.600 0.064 0.000 0.988 6 K CA 0.000 56.319 56.287 0.054 0.000 0.838 6 K CB 0.000 32.523 32.500 0.039 0.000 1.064 7 T N -0.814 113.791 114.554 0.086 0.000 2.860 7 T HA 0.111 4.461 4.350 0.001 0.000 0.299 7 T C 1.223 175.984 174.700 0.102 0.000 1.045 7 T CA -0.624 61.531 62.100 0.092 0.000 1.071 7 T CB 1.076 70.011 68.868 0.112 0.000 0.985 7 T HN 0.085 nan 8.240 nan 0.000 0.537 8 L N 2.272 123.550 121.223 0.092 0.000 2.127 8 L HA 0.149 4.489 4.340 0.001 0.000 0.211 8 L C 2.500 179.453 176.870 0.138 0.000 1.089 8 L CA 2.376 57.274 54.840 0.097 0.000 0.757 8 L CB -1.371 40.733 42.059 0.076 0.000 0.899 8 L HN 0.993 nan 8.230 nan 0.000 0.434 9 G N -1.391 107.497 108.800 0.146 0.000 2.422 9 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 9 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 9 G C 1.441 176.330 174.900 -0.018 0.000 1.140 9 G CA 0.675 45.829 45.100 0.091 0.000 0.775 9 G HN 0.531 nan 8.290 nan 0.000 0.545 10 E N -0.068 120.218 120.200 0.143 0.000 2.150 10 E HA -0.048 4.302 4.350 0.001 0.000 0.193 10 E C 2.672 179.311 176.600 0.064 0.000 0.985 10 E CA 0.632 57.120 56.400 0.147 0.000 0.814 10 E CB 0.003 29.816 29.700 0.189 0.000 0.752 10 E HN 0.329 nan 8.360 nan 0.000 0.466 11 V N 0.549 120.511 119.914 0.080 0.000 2.358 11 V HA -0.215 3.905 4.120 0.001 0.000 0.246 11 V C 1.942 178.058 176.094 0.036 0.000 1.047 11 V CA 1.742 64.071 62.300 0.049 0.000 1.035 11 V CB -0.576 31.283 31.823 0.060 0.000 0.658 11 V HN 0.473 nan 8.190 nan 0.000 0.452 12 W N 1.860 123.103 121.300 -0.094 0.000 2.335 12 W HA -0.276 4.385 4.660 0.001 0.000 0.311 12 W C 2.465 178.908 176.519 -0.128 0.000 1.213 12 W CA 2.322 59.603 57.345 -0.107 0.000 1.274 12 W CB -0.219 29.190 29.460 -0.085 0.000 1.148 12 W HN 0.078 nan 8.180 nan 0.000 0.498 13 K N 0.977 121.173 120.400 -0.340 0.000 2.057 13 K HA -0.214 4.106 4.320 0.001 0.000 0.207 13 K C 2.342 178.690 176.600 -0.419 0.000 1.049 13 K CA 2.130 58.045 56.287 -0.620 0.000 0.931 13 K CB -0.751 31.593 32.500 -0.259 0.000 0.714 13 K HN 0.246 nan 8.250 nan 0.000 0.440 14 R N 0.540 120.902 120.500 -0.229 0.000 2.081 14 R HA -0.109 4.232 4.340 0.001 0.000 0.235 14 R C 1.837 178.014 176.300 -0.205 0.000 1.131 14 R CA 1.935 57.935 56.100 -0.166 0.000 0.960 14 R CB -0.151 30.096 30.300 -0.087 0.000 0.856 14 R HN 0.326 nan 8.270 nan 0.000 0.436 15 E N 0.337 120.396 120.200 -0.234 0.000 2.204 15 E HA -0.182 4.168 4.350 0.001 0.000 0.194 15 E C 1.928 178.340 176.600 -0.313 0.000 0.989 15 E CA 0.793 57.056 56.400 -0.228 0.000 0.824 15 E CB -0.046 29.543 29.700 -0.185 0.000 0.756 15 E HN 0.223 nan 8.360 nan 0.000 0.477 16 L N 1.665 122.595 121.223 -0.488 0.000 2.046 16 L HA -0.146 4.194 4.340 0.001 0.000 0.208 16 L C 1.515 178.225 176.870 -0.266 0.000 1.077 16 L CA 1.657 56.214 54.840 -0.471 0.000 0.747 16 L CB -0.287 41.311 42.059 -0.769 0.000 0.896 16 L HN -0.002 nan 8.230 nan 0.000 0.432 17 N N -0.442 118.094 118.700 -0.273 0.000 2.512 17 N HA -0.072 4.669 4.740 0.001 0.000 0.183 17 N C 1.694 177.107 175.510 -0.162 0.000 1.073 17 N CA 1.029 53.952 53.050 -0.212 0.000 0.911 17 N CB -0.152 38.225 38.487 -0.183 0.000 0.964 17 N HN 0.430 nan 8.380 nan 0.000 0.447 18 L N 0.298 121.432 121.223 -0.147 0.000 2.446 18 L HA 0.146 4.487 4.340 0.001 0.000 0.219 18 L C 0.602 177.421 176.870 -0.084 0.000 1.116 18 L CA 0.002 54.778 54.840 -0.107 0.000 0.844 18 L CB -0.064 41.936 42.059 -0.099 0.000 0.970 18 L HN 0.001 nan 8.230 nan 0.000 0.457 19 L N 1.094 122.268 121.223 -0.081 0.000 2.485 19 L HA -0.021 4.319 4.340 0.001 0.000 0.275 19 L C 0.308 177.175 176.870 -0.005 0.000 1.207 19 L CA -0.342 54.483 54.840 -0.024 0.000 0.855 19 L CB 0.148 42.233 42.059 0.043 0.000 1.114 19 L HN 0.195 nan 8.230 nan 0.000 0.485 20 D N 1.174 121.583 120.400 0.015 0.000 2.398 20 D HA 0.062 4.702 4.640 0.001 0.000 0.247 20 D C 0.827 177.165 176.300 0.062 0.000 1.227 20 D CA -0.690 53.319 54.000 0.015 0.000 0.980 20 D CB 0.740 41.548 40.800 0.012 0.000 1.106 20 D HN 0.299 nan 8.370 nan 0.000 0.493 21 K N 0.323 120.752 120.400 0.048 0.000 2.034 21 K HA -0.266 4.054 4.320 0.001 0.000 0.214 21 K C 2.041 178.728 176.600 0.144 0.000 1.051 21 K CA 1.943 58.284 56.287 0.091 0.000 0.931 21 K CB -0.298 32.233 32.500 0.052 0.000 0.715 21 K HN 0.527 nan 8.250 nan 0.000 0.446 22 R N 0.044 120.598 120.500 0.090 0.000 2.075 22 R HA -0.106 4.235 4.340 0.001 0.000 0.232 22 R C 2.403 178.757 176.300 0.090 0.000 1.126 22 R CA 1.746 57.893 56.100 0.078 0.000 0.963 22 R CB -0.127 30.201 30.300 0.046 0.000 0.858 22 R HN 0.416 nan 8.270 nan 0.000 0.435 23 Q N -0.597 119.260 119.800 0.095 0.000 2.061 23 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 23 Q C 1.903 177.995 176.000 0.152 0.000 0.984 23 Q CA 1.969 57.828 55.803 0.094 0.000 0.846 23 Q CB -0.283 28.495 28.738 0.066 0.000 0.902 23 Q HN 0.308 nan 8.270 nan 0.000 0.421 24 F N 1.980 121.959 119.950 0.048 0.000 2.075 24 F HA -0.215 4.312 4.527 0.000 0.000 0.297 24 F C 2.111 177.979 175.800 0.112 0.000 1.113 24 F CA 1.466 59.521 58.000 0.091 0.000 1.218 24 F CB -0.062 38.963 39.000 0.042 0.000 0.984 24 F HN -0.025 nan 8.300 nan 0.000 0.472 25 E N 0.415 120.611 120.200 -0.006 0.000 2.058 25 E HA -0.250 4.100 4.350 0.001 0.000 0.194 25 E C 2.254 178.769 176.600 -0.143 0.000 0.997 25 E CA 1.512 57.842 56.400 -0.118 0.000 0.801 25 E CB -1.055 28.660 29.700 0.025 0.000 0.746 25 E HN 0.443 nan 8.360 nan 0.000 0.450 26 L N 0.376 121.571 121.223 -0.048 0.000 2.046 26 L HA -0.194 4.146 4.340 0.001 0.000 0.208 26 L C 2.443 179.286 176.870 -0.046 0.000 1.077 26 L CA 1.552 56.373 54.840 -0.032 0.000 0.747 26 L CB -0.726 41.343 42.059 0.017 0.000 0.896 26 L HN 0.101 nan 8.230 nan 0.000 0.432 27 Y N 0.635 120.852 120.300 -0.137 0.000 2.145 27 Y HA -0.307 4.244 4.550 0.000 0.000 0.286 27 Y C 2.664 178.462 175.900 -0.170 0.000 1.145 27 Y CA 2.317 60.343 58.100 -0.124 0.000 1.148 27 Y CB -0.433 37.972 38.460 -0.092 0.000 0.981 27 Y HN 0.233 nan 8.280 nan 0.000 0.507 28 K N 0.119 120.198 120.400 -0.535 0.000 2.127 28 K HA -0.223 4.098 4.320 0.001 0.000 0.208 28 K C 1.690 178.043 176.600 -0.412 0.000 1.047 28 K CA 2.047 57.990 56.287 -0.574 0.000 0.927 28 K CB -0.130 32.026 32.500 -0.573 0.000 0.716 28 K HN 0.365 nan 8.250 nan 0.000 0.450 29 R N -0.276 120.041 120.500 -0.304 0.000 2.397 29 R HA 0.093 4.434 4.340 0.001 0.000 0.241 29 R C -0.251 175.936 176.300 -0.189 0.000 0.914 29 R CA -0.072 55.900 56.100 -0.212 0.000 1.071 29 R CB 0.782 30.995 30.300 -0.145 0.000 1.116 29 R HN -0.008 nan 8.270 nan 0.000 0.524 30 T N 2.710 117.130 114.554 -0.223 0.000 2.792 30 T HA -0.040 4.311 4.350 0.001 0.000 0.286 30 T C 0.036 174.655 174.700 -0.135 0.000 0.970 30 T CA 0.566 62.579 62.100 -0.145 0.000 1.187 30 T CB 0.146 68.955 68.868 -0.099 0.000 0.915 30 T HN 0.284 nan 8.240 nan 0.000 0.529 31 D N 0.478 120.822 120.400 -0.093 0.000 2.983 31 D HA -0.169 4.472 4.640 0.001 0.000 0.225 31 D C 0.420 176.657 176.300 -0.105 0.000 1.174 31 D CA 0.864 54.815 54.000 -0.082 0.000 0.831 31 D CB -1.525 39.236 40.800 -0.065 0.000 1.104 31 D HN 0.789 nan 8.370 nan 0.000 0.421 32 I N -3.396 117.099 120.570 -0.124 0.000 2.797 32 I HA 0.526 4.696 4.170 0.001 0.000 0.310 32 I C 0.412 176.460 176.117 -0.115 0.000 0.990 32 I CA -0.951 60.268 61.300 -0.136 0.000 1.228 32 I CB 1.333 39.241 38.000 -0.154 0.000 1.406 32 I HN -0.271 nan 8.210 nan 0.000 0.534 33 V N 3.042 122.878 119.914 -0.129 0.000 2.547 33 V HA 0.526 4.647 4.120 0.001 0.000 0.299 33 V C -0.295 175.732 176.094 -0.112 0.000 1.040 33 V CA -0.353 61.879 62.300 -0.113 0.000 0.913 33 V CB 1.317 33.063 31.823 -0.130 0.000 0.992 33 V HN 1.014 nan 8.190 nan 0.000 0.449 34 E N 2.584 122.733 120.200 -0.084 0.000 2.372 34 E HA 0.640 4.991 4.350 0.001 0.000 0.279 34 E C -1.128 175.440 176.600 -0.053 0.000 0.946 34 E CA -1.014 55.343 56.400 -0.072 0.000 0.769 34 E CB 2.180 31.841 29.700 -0.065 0.000 1.230 34 E HN 0.512 nan 8.360 nan 0.000 0.442 35 V N -0.370 119.517 119.914 -0.045 0.000 2.732 35 V HA 0.319 4.439 4.120 0.001 0.000 0.297 35 V C 0.120 176.197 176.094 -0.028 0.000 1.060 35 V CA -0.599 61.682 62.300 -0.032 0.000 1.038 35 V CB 1.353 33.162 31.823 -0.024 0.000 1.003 35 V HN 0.836 nan 8.190 nan 0.000 0.481 36 D N 3.260 123.644 120.400 -0.026 0.000 2.336 36 D HA 0.201 4.841 4.640 0.001 0.000 0.249 36 D C 0.765 177.047 176.300 -0.029 0.000 1.213 36 D CA -0.251 53.733 54.000 -0.027 0.000 0.870 36 D CB 0.894 41.678 40.800 -0.026 0.000 1.076 36 D HN 0.553 nan 8.370 nan 0.000 0.483 37 R N 2.999 123.483 120.500 -0.026 0.000 2.359 37 R HA 0.002 4.342 4.340 0.001 0.000 0.231 37 R C 1.225 177.505 176.300 -0.034 0.000 0.913 37 R CA -0.186 55.897 56.100 -0.028 0.000 1.075 37 R CB 0.047 30.338 30.300 -0.016 0.000 1.087 37 R HN 0.620 nan 8.270 nan 0.000 0.515 38 D N 0.772 121.152 120.400 -0.033 0.000 2.103 38 D HA -0.159 4.482 4.640 0.001 0.000 0.190 38 D C 0.742 177.014 176.300 -0.047 0.000 0.997 38 D CA 1.730 55.712 54.000 -0.030 0.000 0.833 38 D CB 0.445 41.231 40.800 -0.024 0.000 0.961 38 D HN 0.045 nan 8.370 nan 0.000 0.447 39 T N 0.688 115.190 114.554 -0.086 0.000 2.708 39 T HA -0.098 4.253 4.350 0.001 0.000 0.266 39 T C 2.039 176.587 174.700 -0.253 0.000 1.037 39 T CA 1.846 63.840 62.100 -0.178 0.000 1.146 39 T CB -0.484 68.240 68.868 -0.239 0.000 0.865 39 T HN 0.318 nan 8.240 nan 0.000 0.435 40 A N 1.763 124.474 122.820 -0.182 0.000 1.908 40 A HA -0.161 4.159 4.320 0.001 0.000 0.218 40 A C 2.375 179.936 177.584 -0.038 0.000 1.181 40 A CA 1.650 53.612 52.037 -0.125 0.000 0.627 40 A CB -0.545 18.414 19.000 -0.067 0.000 0.818 40 A HN 0.429 nan 8.150 nan 0.000 0.445 41 R N -0.858 119.628 120.500 -0.024 0.000 2.096 41 R HA -0.089 4.252 4.340 0.001 0.000 0.235 41 R C 2.507 178.824 176.300 0.029 0.000 1.127 41 R CA 1.552 57.655 56.100 0.003 0.000 0.968 41 R CB -0.275 30.025 30.300 -0.001 0.000 0.861 41 R HN 0.512 nan 8.270 nan 0.000 0.440 42 R N -0.578 119.948 120.500 0.042 0.000 2.066 42 R HA -0.089 4.251 4.340 0.001 0.000 0.232 42 R C 2.157 178.549 176.300 0.154 0.000 1.131 42 R CA 1.440 57.593 56.100 0.088 0.000 0.955 42 R CB -0.404 29.961 30.300 0.108 0.000 0.851 42 R HN 0.501 nan 8.270 nan 0.000 0.432 43 H N 0.445 119.505 119.070 -0.017 0.000 2.319 43 H HA -0.108 4.448 4.556 0.001 0.000 0.299 43 H C 2.278 177.589 175.328 -0.030 0.000 1.092 43 H CA 1.249 57.283 56.048 -0.023 0.000 1.302 43 H CB -0.009 29.738 29.762 -0.025 0.000 1.373 43 H HN 0.129 nan 8.280 nan 0.000 0.497 44 L N 0.244 121.531 121.223 0.106 0.000 2.093 44 L HA -0.130 4.211 4.340 0.001 0.000 0.208 44 L C 2.921 179.801 176.870 0.017 0.000 1.085 44 L CA 0.705 55.567 54.840 0.036 0.000 0.755 44 L CB -0.403 41.666 42.059 0.017 0.000 0.904 44 L HN 0.274 nan 8.230 nan 0.000 0.435 45 A N -0.094 122.740 122.820 0.024 0.000 2.019 45 A HA -0.183 4.137 4.320 0.001 0.000 0.219 45 A C 2.000 179.585 177.584 0.000 0.000 1.164 45 A CA 1.427 53.470 52.037 0.010 0.000 0.644 45 A CB -0.323 18.686 19.000 0.015 0.000 0.805 45 A HN 0.475 nan 8.150 nan 0.000 0.449 46 E N -1.559 118.641 120.200 -0.001 0.000 2.479 46 E HA 0.287 4.638 4.350 0.001 0.000 0.193 46 E C 1.042 177.619 176.600 -0.038 0.000 1.049 46 E CA 0.228 56.613 56.400 -0.024 0.000 0.870 46 E CB -0.010 29.665 29.700 -0.042 0.000 0.944 46 E HN 0.692 nan 8.360 nan 0.000 0.492 47 G N 2.289 111.070 108.800 -0.031 0.000 2.143 47 G HA2 -0.335 3.626 3.960 0.001 0.000 0.248 47 G HA3 -0.335 3.626 3.960 0.001 0.000 0.248 47 G C 0.001 174.866 174.900 -0.059 0.000 0.991 47 G CA 0.093 45.168 45.100 -0.042 0.000 0.689 47 G HN 0.164 nan 8.290 nan 0.000 0.522 48 K N 0.069 120.430 120.400 -0.065 0.000 2.368 48 K HA 0.416 4.736 4.320 0.001 0.000 0.282 48 K C 1.458 178.018 176.600 -0.066 0.000 1.035 48 K CA 0.320 56.553 56.287 -0.089 0.000 0.973 48 K CB 1.569 33.970 32.500 -0.165 0.000 0.957 48 K HN 0.599 nan 8.250 nan 0.000 0.474 49 V N -1.319 118.543 119.914 -0.087 0.000 3.556 49 V HA 0.075 4.195 4.120 0.001 0.000 0.287 49 V C 0.149 176.180 176.094 -0.105 0.000 1.422 49 V CA 0.129 62.361 62.300 -0.113 0.000 1.038 49 V CB 0.130 31.858 31.823 -0.158 0.000 0.850 49 V HN 0.755 nan 8.190 nan 0.000 0.437 50 D N 0.388 120.747 120.400 -0.069 0.000 2.670 50 D HA 0.137 4.777 4.640 0.001 0.000 0.255 50 D C 1.144 177.444 176.300 0.001 0.000 1.286 50 D CA 0.674 54.651 54.000 -0.038 0.000 0.830 50 D CB 0.058 40.834 40.800 -0.039 0.000 1.065 50 D HN 0.522 nan 8.370 nan 0.000 0.486 51 T N -4.988 109.585 114.554 0.032 0.000 3.044 51 T HA 0.410 4.760 4.350 0.001 0.000 0.260 51 T C 1.699 176.451 174.700 0.087 0.000 1.019 51 T CA 0.153 62.312 62.100 0.098 0.000 0.921 51 T CB 0.236 69.259 68.868 0.259 0.000 1.053 51 T HN 0.353 nan 8.240 nan 0.000 0.533 52 G N 1.717 110.545 108.800 0.047 0.000 2.162 52 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 52 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 52 G C 0.249 175.163 174.900 0.023 0.000 0.976 52 G CA 0.254 45.376 45.100 0.036 0.000 0.655 52 G HN 1.491 nan 8.290 nan 0.000 0.533 53 V N -1.425 118.497 119.914 0.013 0.000 3.051 53 V HA 0.787 4.908 4.120 0.001 0.000 0.306 53 V C 0.885 176.971 176.094 -0.013 0.000 1.083 53 V CA -0.274 62.016 62.300 -0.017 0.000 1.104 53 V CB 1.239 33.027 31.823 -0.058 0.000 1.027 53 V HN 1.791 nan 8.190 nan 0.000 0.483 54 A N 2.961 125.787 122.820 0.009 0.000 2.363 54 A HA 0.557 4.877 4.320 0.001 0.000 0.270 54 A C 1.047 178.649 177.584 0.030 0.000 1.121 54 A CA -0.043 52.021 52.037 0.045 0.000 0.800 54 A CB 1.076 20.125 19.000 0.082 0.000 1.052 54 A HN 2.106 nan 8.150 nan 0.000 0.493 55 V N 0.678 120.621 119.914 0.049 0.000 2.970 55 V HA 0.170 4.290 4.120 0.001 0.000 0.260 55 V C 0.735 176.869 176.094 0.067 0.000 1.100 55 V CA 1.491 63.819 62.300 0.046 0.000 1.122 55 V CB -1.809 30.062 31.823 0.081 0.000 0.721 55 V HN 1.378 nan 8.190 nan 0.000 0.483 56 S N -1.285 114.471 115.700 0.092 0.000 2.643 56 S HA 0.494 4.964 4.470 0.001 0.000 0.270 56 S C 0.143 174.796 174.600 0.088 0.000 1.166 56 S CA -0.711 57.536 58.200 0.080 0.000 0.815 56 S CB 1.478 64.729 63.200 0.086 0.000 1.139 56 S HN 0.136 nan 8.310 nan 0.000 0.472 57 R N 0.037 120.579 120.500 0.070 0.000 2.285 57 R HA 0.088 4.428 4.340 0.001 0.000 0.213 57 R C 2.138 178.505 176.300 0.111 0.000 1.068 57 R CA 1.076 57.214 56.100 0.064 0.000 1.004 57 R CB -0.765 29.559 30.300 0.040 0.000 0.873 57 R HN 0.818 nan 8.270 nan 0.000 0.467 58 G N 0.068 108.969 108.800 0.168 0.000 2.432 58 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 58 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 58 G C 1.281 176.425 174.900 0.407 0.000 1.135 58 G CA 0.968 46.265 45.100 0.329 0.000 0.767 58 G HN 0.212 nan 8.290 nan 0.000 0.550 59 T N 1.690 116.406 114.554 0.269 0.000 2.684 59 T HA -0.058 4.292 4.350 0.001 0.000 0.267 59 T C 2.812 177.464 174.700 -0.080 0.000 1.036 59 T CA 1.606 63.800 62.100 0.156 0.000 1.148 59 T CB -0.376 68.608 68.868 0.194 0.000 0.863 59 T HN 0.372 nan 8.240 nan 0.000 0.436 60 A N 1.106 123.911 122.820 -0.025 0.000 1.972 60 A HA -0.066 4.254 4.320 0.001 0.000 0.219 60 A C 2.240 179.755 177.584 -0.115 0.000 1.169 60 A CA 1.622 53.612 52.037 -0.078 0.000 0.635 60 A CB -0.445 18.537 19.000 -0.030 0.000 0.810 60 A HN 0.435 nan 8.150 nan 0.000 0.446 61 K N -0.997 119.364 120.400 -0.065 0.000 2.025 61 K HA -0.098 4.222 4.320 0.001 0.000 0.207 61 K C 1.882 178.335 176.600 -0.245 0.000 1.049 61 K CA 1.425 57.641 56.287 -0.119 0.000 0.933 61 K CB -0.252 32.298 32.500 0.084 0.000 0.714 61 K HN 0.370 nan 8.250 nan 0.000 0.438 62 L N 1.443 122.469 121.223 -0.329 0.000 2.093 62 L HA -0.102 4.238 4.340 0.001 0.000 0.208 62 L C 2.286 178.866 176.870 -0.484 0.000 1.085 62 L CA 1.504 55.999 54.840 -0.575 0.000 0.755 62 L CB -0.458 40.960 42.059 -1.069 0.000 0.904 62 L HN 0.087 nan 8.230 nan 0.000 0.435 63 R N -1.527 118.537 120.500 -0.728 0.000 2.091 63 R HA -0.279 4.061 4.340 0.001 0.000 0.238 63 R C 2.263 178.471 176.300 -0.153 0.000 1.136 63 R CA 2.137 57.866 56.100 -0.618 0.000 0.959 63 R CB -0.819 29.181 30.300 -0.499 0.000 0.856 63 R HN 0.558 nan 8.270 nan 0.000 0.437 64 W N 0.537 121.652 121.300 -0.308 0.000 2.335 64 W HA -0.200 4.461 4.660 0.001 0.000 0.311 64 W C 1.599 178.033 176.519 -0.142 0.000 1.213 64 W CA 1.891 59.080 57.345 -0.260 0.000 1.274 64 W CB -0.519 28.702 29.460 -0.399 0.000 1.148 64 W HN 0.066 nan 8.180 nan 0.000 0.498 65 F N -1.375 118.633 119.950 0.096 0.000 2.113 65 F HA -0.218 4.310 4.527 0.001 0.000 0.297 65 F C 2.594 178.363 175.800 -0.052 0.000 1.103 65 F CA 1.668 59.693 58.000 0.042 0.000 1.248 65 F CB -1.080 37.939 39.000 0.032 0.000 0.999 65 F HN -0.066 nan 8.300 nan 0.000 0.475 66 H N 0.968 120.068 119.070 0.050 0.000 2.321 66 H HA -0.187 4.369 4.556 0.000 0.000 0.300 66 H C 2.091 177.385 175.328 -0.058 0.000 1.087 66 H CA 2.124 58.183 56.048 0.018 0.000 1.319 66 H CB -0.410 29.443 29.762 0.152 0.000 1.379 66 H HN 0.429 nan 8.280 nan 0.000 0.501 67 E N 0.685 120.771 120.200 -0.189 0.000 2.338 67 E HA -0.171 4.180 4.350 0.001 0.000 0.197 67 E C 1.287 177.682 176.600 -0.343 0.000 1.007 67 E CA 1.100 57.324 56.400 -0.292 0.000 0.849 67 E CB -0.112 29.478 29.700 -0.184 0.000 0.774 67 E HN 0.683 nan 8.360 nan 0.000 0.506 68 R N -0.205 120.048 120.500 -0.412 0.000 2.613 68 R HA 0.317 4.658 4.340 0.001 0.000 0.361 68 R C 0.909 176.891 176.300 -0.530 0.000 1.072 68 R CA 0.214 56.018 56.100 -0.495 0.000 1.089 68 R CB 0.327 30.224 30.300 -0.672 0.000 1.343 68 R HN 0.148 nan 8.270 nan 0.000 0.571 69 G N 1.254 109.832 108.800 -0.370 0.000 2.155 69 G HA2 -0.360 3.601 3.960 0.001 0.000 0.257 69 G HA3 -0.360 3.601 3.960 0.001 0.000 0.257 69 G C 0.307 175.058 174.900 -0.248 0.000 0.983 69 G CA 0.584 45.508 45.100 -0.293 0.000 0.676 69 G HN 0.541 nan 8.290 nan 0.000 0.528 70 Y N -1.137 119.104 120.300 -0.097 0.000 2.373 70 Y HA 0.317 4.867 4.550 0.000 0.000 0.293 70 Y C 1.636 177.445 175.900 -0.152 0.000 1.129 70 Y CA 1.268 59.321 58.100 -0.079 0.000 1.226 70 Y CB 0.552 39.044 38.460 0.054 0.000 1.000 70 Y HN 0.349 nan 8.280 nan 0.000 0.549 71 V N 0.640 120.572 119.914 0.030 0.000 2.777 71 V HA 0.290 4.411 4.120 0.001 0.000 0.306 71 V C -1.318 174.796 176.094 0.034 0.000 1.112 71 V CA -1.155 61.110 62.300 -0.059 0.000 0.917 71 V CB 1.857 33.610 31.823 -0.117 0.000 1.018 71 V HN -0.065 nan 8.190 nan 0.000 0.426 72 K N 6.105 126.497 120.400 -0.014 0.000 2.143 72 K HA 0.630 4.950 4.320 0.001 0.000 0.272 72 K C -1.057 175.561 176.600 0.029 0.000 1.001 72 K CA -0.462 55.856 56.287 0.053 0.000 0.915 72 K CB 1.569 34.064 32.500 -0.008 0.000 1.047 72 K HN 0.571 nan 8.250 nan 0.000 0.458 73 L N 3.714 124.962 121.223 0.042 0.000 2.295 73 L HA 0.351 4.692 4.340 0.001 0.000 0.281 73 L C -0.445 176.398 176.870 -0.045 0.000 1.018 73 L CA -0.279 54.514 54.840 -0.078 0.000 0.841 73 L CB 0.868 42.757 42.059 -0.282 0.000 1.218 73 L HN 0.624 nan 8.230 nan 0.000 0.424 74 E N 1.483 121.664 120.200 -0.032 0.000 2.383 74 E HA 0.621 4.971 4.350 0.001 0.000 0.275 74 E C 0.310 176.898 176.600 -0.020 0.000 0.918 74 E CA -0.458 55.928 56.400 -0.023 0.000 0.764 74 E CB 2.346 32.040 29.700 -0.011 0.000 1.252 74 E HN 0.579 nan 8.360 nan 0.000 0.449 75 G N 1.995 110.781 108.800 -0.022 0.000 2.634 75 G HA2 -0.380 3.580 3.960 0.001 0.000 0.309 75 G HA3 -0.380 3.580 3.960 0.001 0.000 0.309 75 G C -0.309 174.581 174.900 -0.017 0.000 1.265 75 G CA 0.156 45.246 45.100 -0.017 0.000 0.998 75 G HN 0.534 nan 8.290 nan 0.000 0.551 76 R N -0.065 120.435 120.500 0.001 0.000 2.288 76 R HA 0.447 4.787 4.340 0.001 0.000 0.330 76 R C -0.224 176.091 176.300 0.025 0.000 1.069 76 R CA -0.351 55.756 56.100 0.011 0.000 0.941 76 R CB 0.990 31.309 30.300 0.032 0.000 0.998 76 R HN 0.340 nan 8.270 nan 0.000 0.452 77 V N 5.806 125.725 119.914 0.007 0.000 2.472 77 V HA 0.413 4.534 4.120 0.001 0.000 0.290 77 V C 0.331 176.451 176.094 0.043 0.000 1.037 77 V CA -0.588 61.724 62.300 0.019 0.000 0.908 77 V CB 1.696 33.512 31.823 -0.013 0.000 0.985 77 V HN 0.636 nan 8.190 nan 0.000 0.454 78 I N 3.389 124.006 120.570 0.078 0.000 2.465 78 I HA 0.421 4.591 4.170 0.001 0.000 0.291 78 I C -1.137 175.025 176.117 0.074 0.000 1.014 78 I CA -0.392 60.972 61.300 0.107 0.000 1.093 78 I CB 2.156 40.247 38.000 0.152 0.000 1.267 78 I HN 0.552 nan 8.210 nan 0.000 0.431 79 D N 7.687 128.143 120.400 0.093 0.000 2.453 79 D HA 0.378 5.018 4.640 0.001 0.000 0.238 79 D C -0.871 175.471 176.300 0.070 0.000 1.088 79 D CA -0.273 53.791 54.000 0.107 0.000 0.854 79 D CB 0.972 41.858 40.800 0.144 0.000 1.076 79 D HN 0.299 nan 8.370 nan 0.000 0.533 80 L N 3.170 124.360 121.223 -0.054 0.000 2.281 80 L HA 0.510 4.850 4.340 0.001 0.000 0.285 80 L C 1.337 178.137 176.870 -0.117 0.000 1.074 80 L CA -0.538 54.216 54.840 -0.144 0.000 0.817 80 L CB 1.284 43.114 42.059 -0.381 0.000 1.168 80 L HN 0.741 nan 8.230 nan 0.000 0.434 81 G N 2.118 110.872 108.800 -0.076 0.000 2.341 81 G HA2 -0.258 3.703 3.960 0.001 0.000 0.278 81 G HA3 -0.258 3.703 3.960 0.001 0.000 0.278 81 G C 0.777 175.620 174.900 -0.094 0.000 1.111 81 G CA 0.062 45.104 45.100 -0.097 0.000 0.982 81 G HN 0.981 nan 8.290 nan 0.000 0.502 82 C N -0.880 118.411 119.300 -0.016 0.000 2.432 82 C HA 0.474 4.934 4.460 0.001 0.000 0.282 82 C C 2.693 177.678 174.990 -0.009 0.000 1.388 82 C CA 0.842 59.868 59.018 0.014 0.000 1.777 82 C CB -1.225 26.606 27.740 0.151 0.000 1.882 82 C HN 2.513 nan 8.230 nan 0.000 0.520 83 G N 1.352 110.138 108.800 -0.023 0.000 2.596 83 G HA2 -0.355 3.606 3.960 0.001 0.000 0.295 83 G HA3 -0.355 3.606 3.960 0.001 0.000 0.295 83 G C 0.913 175.785 174.900 -0.047 0.000 1.240 83 G CA 0.738 45.822 45.100 -0.027 0.000 0.985 83 G HN 0.573 nan 8.290 nan 0.000 0.555 84 R N 1.459 121.945 120.500 -0.024 0.000 2.193 84 R HA 0.220 4.561 4.340 0.001 0.000 0.229 84 R C 2.111 178.418 176.300 0.013 0.000 1.110 84 R CA 1.590 57.673 56.100 -0.028 0.000 0.988 84 R CB -0.332 29.984 30.300 0.027 0.000 0.871 84 R HN 2.070 nan 8.270 nan 0.000 0.458 85 G N -1.248 107.622 108.800 0.117 0.000 2.143 85 G HA2 -0.183 3.777 3.960 0.001 0.000 0.175 85 G HA3 -0.183 3.777 3.960 0.001 0.000 0.175 85 G C 0.755 175.916 174.900 0.436 0.000 1.004 85 G CA -0.066 45.220 45.100 0.310 0.000 0.671 85 G HN 0.440 nan 8.290 nan 0.000 0.512 86 G N -0.153 108.863 108.800 0.360 0.000 2.469 86 G HA2 -0.152 3.809 3.960 0.001 0.000 0.220 86 G HA3 -0.152 3.809 3.960 0.001 0.000 0.220 86 G C 1.423 176.664 174.900 0.568 0.000 1.136 86 G CA 1.753 47.113 45.100 0.433 0.000 0.759 86 G HN 0.456 nan 8.290 nan 0.000 0.562 87 W N 0.011 121.433 121.300 0.204 0.000 2.476 87 W HA 0.147 4.808 4.660 0.001 0.000 0.281 87 W C 2.689 179.303 176.519 0.158 0.000 1.230 87 W CA -0.323 57.133 57.345 0.186 0.000 1.287 87 W CB -1.200 28.343 29.460 0.139 0.000 1.108 87 W HN 0.178 nan 8.180 nan 0.000 0.567 88 C N -1.231 118.264 119.300 0.325 0.000 2.432 88 C HA -0.206 4.255 4.460 0.001 0.000 0.277 88 C C 2.474 177.465 174.990 0.002 0.000 1.249 88 C CA 0.804 59.852 59.018 0.050 0.000 1.725 88 C CB -1.509 26.144 27.740 -0.146 0.000 2.028 88 C HN 0.299 nan 8.230 nan 0.000 0.477 89 Y N -1.252 119.193 120.300 0.241 0.000 2.242 89 Y HA -0.210 4.341 4.550 0.001 0.000 0.291 89 Y C 2.504 178.492 175.900 0.148 0.000 1.137 89 Y CA 1.929 60.147 58.100 0.196 0.000 1.181 89 Y CB -0.549 38.054 38.460 0.239 0.000 0.989 89 Y HN 0.368 nan 8.280 nan 0.000 0.527 90 Y N 0.316 120.755 120.300 0.232 0.000 2.145 90 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 90 Y C 2.407 178.312 175.900 0.008 0.000 1.145 90 Y CA 1.103 59.267 58.100 0.107 0.000 1.148 90 Y CB -0.721 37.773 38.460 0.057 0.000 0.981 90 Y HN 0.046 nan 8.280 nan 0.000 0.507 91 A N 0.507 123.294 122.820 -0.054 0.000 1.902 91 A HA -0.122 4.198 4.320 0.001 0.000 0.217 91 A C 2.410 179.881 177.584 -0.189 0.000 1.181 91 A CA 1.915 53.843 52.037 -0.183 0.000 0.623 91 A CB -1.529 17.433 19.000 -0.062 0.000 0.818 91 A HN 0.598 nan 8.150 nan 0.000 0.443 92 A N -0.417 122.338 122.820 -0.109 0.000 2.024 92 A HA 0.187 4.507 4.320 0.001 0.000 0.220 92 A C 2.242 179.772 177.584 -0.090 0.000 1.164 92 A CA 1.821 53.802 52.037 -0.094 0.000 0.643 92 A CB -0.685 18.284 19.000 -0.052 0.000 0.806 92 A HN 1.090 nan 8.150 nan 0.000 0.451 93 A N -1.267 121.484 122.820 -0.115 0.000 2.208 93 A HA 0.164 4.484 4.320 0.001 0.000 0.209 93 A C 0.741 178.229 177.584 -0.160 0.000 1.161 93 A CA 0.087 52.058 52.037 -0.110 0.000 0.782 93 A CB -0.020 18.925 19.000 -0.092 0.000 0.816 93 A HN 0.445 nan 8.150 nan 0.000 0.477 94 Q N 0.366 120.033 119.800 -0.221 0.000 2.267 94 Q HA 0.157 4.498 4.340 0.001 0.000 0.255 94 Q C 0.928 176.867 176.000 -0.102 0.000 0.923 94 Q CA 0.038 55.735 55.803 -0.176 0.000 0.925 94 Q CB 1.381 29.969 28.738 -0.251 0.000 1.195 94 Q HN 0.691 nan 8.270 nan 0.000 0.417 95 K N 1.669 122.032 120.400 -0.062 0.000 2.113 95 K HA -0.219 4.102 4.320 0.001 0.000 0.208 95 K C 0.469 177.042 176.600 -0.045 0.000 1.047 95 K CA 1.794 58.053 56.287 -0.047 0.000 0.928 95 K CB 0.159 32.641 32.500 -0.031 0.000 0.716 95 K HN 0.291 nan 8.250 nan 0.000 0.446 96 E N 0.904 121.082 120.200 -0.037 0.000 2.347 96 E HA 0.013 4.363 4.350 0.001 0.000 0.196 96 E C -0.015 176.558 176.600 -0.044 0.000 1.008 96 E CA 0.372 56.754 56.400 -0.031 0.000 0.852 96 E CB 0.179 29.873 29.700 -0.009 0.000 0.783 96 E HN 0.085 nan 8.360 nan 0.000 0.505 97 V N 1.505 121.379 119.914 -0.066 0.000 2.498 97 V HA 0.056 4.176 4.120 0.001 0.000 0.279 97 V C 1.176 177.228 176.094 -0.070 0.000 1.048 97 V CA 0.466 62.722 62.300 -0.074 0.000 0.967 97 V CB 1.636 33.396 31.823 -0.105 0.000 0.988 97 V HN 0.262 nan 8.190 nan 0.000 0.473 98 S N 2.517 118.181 115.700 -0.060 0.000 2.497 98 S HA 0.434 4.904 4.470 0.001 0.000 0.218 98 S C 0.653 175.209 174.600 -0.074 0.000 1.023 98 S CA 0.315 58.479 58.200 -0.061 0.000 0.913 98 S CB 0.670 63.843 63.200 -0.044 0.000 0.800 98 S HN 1.174 nan 8.310 nan 0.000 0.505 99 G N 0.092 108.846 108.800 -0.076 0.000 2.667 99 G HA2 0.526 4.486 3.960 0.001 0.000 0.294 99 G HA3 0.526 4.486 3.960 0.001 0.000 0.294 99 G C -2.022 172.819 174.900 -0.098 0.000 1.467 99 G CA -0.542 44.502 45.100 -0.093 0.000 0.852 99 G HN 0.358 nan 8.290 nan 0.000 0.521 100 V N 0.788 120.616 119.914 -0.144 0.000 2.623 100 V HA 0.560 4.680 4.120 0.001 0.000 0.304 100 V C -0.534 175.420 176.094 -0.232 0.000 1.054 100 V CA -0.970 61.229 62.300 -0.168 0.000 0.882 100 V CB 1.935 33.626 31.823 -0.220 0.000 1.002 100 V HN 0.711 nan 8.190 nan 0.000 0.424 101 K N 3.082 123.374 120.400 -0.180 0.000 2.394 101 K HA 0.692 5.012 4.320 0.001 0.000 0.260 101 K C 0.074 176.461 176.600 -0.355 0.000 0.967 101 K CA -0.366 55.748 56.287 -0.289 0.000 0.855 101 K CB 2.295 34.736 32.500 -0.099 0.000 1.101 101 K HN 0.881 nan 8.250 nan 0.000 0.433 102 G N 2.536 111.024 108.800 -0.520 0.000 2.416 102 G HA2 0.679 4.639 3.960 0.001 0.000 0.329 102 G HA3 0.679 4.639 3.960 0.001 0.000 0.329 102 G C -1.154 173.475 174.900 -0.452 0.000 1.173 102 G CA -0.448 44.481 45.100 -0.285 0.000 0.929 102 G HN 0.368 nan 8.290 nan 0.000 0.475 103 F N 0.177 120.148 119.950 0.034 0.000 2.556 103 F HA 0.737 5.264 4.527 0.000 0.000 0.314 103 F C 0.399 176.190 175.800 -0.014 0.000 1.106 103 F CA -0.672 57.339 58.000 0.018 0.000 0.911 103 F CB 3.155 42.141 39.000 -0.022 0.000 1.190 103 F HN 0.540 nan 8.300 nan 0.000 0.448 104 T N 2.280 116.928 114.554 0.157 0.000 2.802 104 T HA 0.415 4.766 4.350 0.001 0.000 0.311 104 T C 0.555 175.268 174.700 0.021 0.000 1.405 104 T CA -0.523 61.605 62.100 0.047 0.000 1.016 104 T CB 1.200 70.080 68.868 0.020 0.000 1.352 104 T HN 0.557 nan 8.240 nan 0.000 0.498 105 L N 2.007 123.197 121.223 -0.054 0.000 1.988 105 L HA 0.191 4.531 4.340 0.001 0.000 0.207 105 L C 2.063 178.939 176.870 0.010 0.000 1.071 105 L CA 1.260 56.058 54.840 -0.071 0.000 0.744 105 L CB -0.691 41.196 42.059 -0.287 0.000 0.893 105 L HN 1.077 nan 8.230 nan 0.000 0.433 106 G N 1.323 110.150 108.800 0.045 0.000 2.356 106 G HA2 -0.301 3.659 3.960 0.001 0.000 0.296 106 G HA3 -0.301 3.659 3.960 0.001 0.000 0.296 106 G C 0.115 175.059 174.900 0.075 0.000 1.022 106 G CA 0.823 45.959 45.100 0.061 0.000 0.961 106 G HN 0.630 nan 8.290 nan 0.000 0.510 107 R N -1.673 118.905 120.500 0.129 0.000 2.692 107 R HA 0.555 4.895 4.340 0.001 0.000 0.269 107 R C -0.371 176.018 176.300 0.149 0.000 1.030 107 R CA -0.453 55.711 56.100 0.107 0.000 0.882 107 R CB 0.655 31.003 30.300 0.081 0.000 1.250 107 R HN -0.008 nan 8.270 nan 0.000 0.465 108 D N 0.625 121.072 120.400 0.078 0.000 2.689 108 D HA -0.211 4.430 4.640 0.001 0.000 0.237 108 D C 0.872 177.152 176.300 -0.034 0.000 1.148 108 D CA 2.148 56.175 54.000 0.045 0.000 0.656 108 D CB -1.095 39.753 40.800 0.080 0.000 1.050 108 D HN 1.104 nan 8.370 nan 0.000 0.426 109 G N -0.592 108.179 108.800 -0.049 0.000 2.254 109 G HA2 -0.288 3.673 3.960 0.001 0.000 0.225 109 G HA3 -0.288 3.673 3.960 0.001 0.000 0.225 109 G C 0.205 175.010 174.900 -0.158 0.000 1.003 109 G CA 0.090 45.114 45.100 -0.127 0.000 0.622 109 G HN 0.581 nan 8.290 nan 0.000 0.507 110 H N 2.330 121.401 119.070 0.001 0.000 2.803 110 H HA 0.263 4.820 4.556 0.001 0.000 0.330 110 H C 0.608 175.930 175.328 -0.010 0.000 1.057 110 H CA 0.019 56.065 56.048 -0.002 0.000 1.458 110 H CB 0.623 30.387 29.762 0.002 0.000 1.470 110 H HN 0.397 nan 8.280 nan 0.000 0.560 111 E N 3.092 123.348 120.200 0.092 0.000 2.568 111 E HA -0.067 4.284 4.350 0.001 0.000 0.262 111 E C 0.058 176.668 176.600 0.017 0.000 0.961 111 E CA 0.690 57.110 56.400 0.034 0.000 0.945 111 E CB 0.835 30.546 29.700 0.019 0.000 0.924 111 E HN 0.469 nan 8.360 nan 0.000 0.467 112 K N 3.396 123.787 120.400 -0.016 0.000 2.098 112 K HA 0.378 4.699 4.320 0.001 0.000 0.258 112 K C -2.398 174.126 176.600 -0.126 0.000 0.973 112 K CA -1.910 54.346 56.287 -0.052 0.000 0.898 112 K CB 0.600 33.076 32.500 -0.041 0.000 1.057 112 K HN 0.166 nan 8.250 nan 0.000 0.447 113 P HA -0.000 nan 4.420 nan 0.000 0.265 113 P C -0.774 176.311 177.300 -0.358 0.000 1.193 113 P CA 0.500 63.293 63.100 -0.512 0.000 0.765 113 P CB 0.487 31.597 31.700 -0.984 0.000 0.823 114 M N 2.896 122.344 119.600 -0.252 0.000 2.264 114 M HA 0.231 4.712 4.480 0.001 0.000 0.352 114 M C 0.022 176.341 176.300 0.031 0.000 1.173 114 M CA -0.067 55.188 55.300 -0.076 0.000 1.075 114 M CB 0.843 33.439 32.600 -0.006 0.000 1.621 114 M HN 0.250 nan 8.290 nan 0.000 0.457 115 N N 2.176 120.893 118.700 0.030 0.000 2.485 115 N HA 0.455 5.195 4.740 0.001 0.000 0.243 115 N C -1.090 174.415 175.510 -0.008 0.000 0.987 115 N CA -0.531 52.585 53.050 0.110 0.000 0.940 115 N CB 1.207 39.726 38.487 0.053 0.000 1.122 115 N HN 0.374 nan 8.380 nan 0.000 0.509 116 V N 0.106 119.993 119.914 -0.045 0.000 3.141 116 V HA 0.483 4.603 4.120 0.001 0.000 0.312 116 V C -0.361 175.591 176.094 -0.236 0.000 1.157 116 V CA -0.911 61.252 62.300 -0.228 0.000 1.041 116 V CB 2.220 33.823 31.823 -0.367 0.000 1.071 116 V HN 0.498 nan 8.190 nan 0.000 0.441 117 Q N 1.558 121.188 119.800 -0.285 0.000 2.490 117 Q HA 0.359 4.699 4.340 0.001 0.000 0.397 117 Q C 0.225 176.255 176.000 0.050 0.000 0.937 117 Q CA -0.241 55.345 55.803 -0.361 0.000 1.108 117 Q CB 0.967 29.282 28.738 -0.706 0.000 1.336 117 Q HN 0.983 nan 8.270 nan 0.000 0.410 118 S N -0.437 115.319 115.700 0.094 0.000 2.600 118 S HA 0.258 4.728 4.470 0.001 0.000 0.265 118 S C 0.240 175.030 174.600 0.316 0.000 1.325 118 S CA -0.886 57.402 58.200 0.148 0.000 1.002 118 S CB 0.924 64.158 63.200 0.057 0.000 0.921 118 S HN 0.423 nan 8.310 nan 0.000 0.554 119 L N 2.078 123.426 121.223 0.208 0.000 2.706 119 L HA 0.333 4.674 4.340 0.001 0.000 0.282 119 L C 1.340 178.292 176.870 0.136 0.000 1.219 119 L CA 2.105 57.042 54.840 0.161 0.000 0.935 119 L CB -0.926 41.179 42.059 0.077 0.000 1.204 119 L HN 1.246 nan 8.230 nan 0.000 0.491 120 G N 4.248 113.072 108.800 0.040 0.000 2.159 120 G HA2 -0.308 3.652 3.960 0.001 0.000 0.256 120 G HA3 -0.308 3.652 3.960 0.001 0.000 0.256 120 G C 0.755 175.607 174.900 -0.080 0.000 0.977 120 G CA 0.584 45.635 45.100 -0.081 0.000 0.652 120 G HN 1.064 nan 8.290 nan 0.000 0.531 121 W N 1.993 123.362 121.300 0.115 0.000 2.331 121 W HA -0.206 4.455 4.660 0.001 0.000 0.291 121 W C 1.561 178.107 176.519 0.045 0.000 1.214 121 W CA 1.417 58.864 57.345 0.170 0.000 1.228 121 W CB -1.174 28.455 29.460 0.283 0.000 1.135 121 W HN 0.514 nan 8.180 nan 0.000 0.537 122 N N 2.993 121.005 118.700 -1.146 0.000 2.520 122 N HA -0.188 4.553 4.740 0.001 0.000 0.185 122 N C 1.509 176.738 175.510 -0.468 0.000 1.068 122 N CA 1.720 54.116 53.050 -1.091 0.000 0.911 122 N CB -1.139 36.551 38.487 -1.328 0.000 0.961 122 N HN 0.615 nan 8.380 nan 0.000 0.446 123 I N -2.930 117.435 120.570 -0.341 0.000 3.928 123 I HA 0.377 4.548 4.170 0.001 0.000 0.335 123 I C -0.092 175.886 176.117 -0.231 0.000 1.325 123 I CA -0.433 60.724 61.300 -0.238 0.000 1.107 123 I CB 0.001 37.885 38.000 -0.194 0.000 1.014 123 I HN -0.176 nan 8.210 nan 0.000 0.400 124 I N 1.539 121.949 120.570 -0.267 0.000 2.392 124 I HA 0.302 4.472 4.170 0.001 0.000 0.295 124 I C -0.286 175.595 176.117 -0.392 0.000 0.985 124 I CA -0.288 60.762 61.300 -0.416 0.000 1.221 124 I CB 1.804 39.403 38.000 -0.669 0.000 1.366 124 I HN 0.017 nan 8.210 nan 0.000 0.467 125 T N 6.336 120.632 114.554 -0.430 0.000 2.842 125 T HA 0.459 4.809 4.350 0.001 0.000 0.308 125 T C -0.430 174.034 174.700 -0.392 0.000 1.041 125 T CA -0.321 61.600 62.100 -0.299 0.000 0.964 125 T CB 0.139 68.885 68.868 -0.203 0.000 0.972 125 T HN 0.134 nan 8.240 nan 0.000 0.460 126 F N 2.581 122.436 119.950 -0.158 0.000 2.384 126 F HA 0.592 5.119 4.527 0.001 0.000 0.338 126 F C 0.700 176.395 175.800 -0.176 0.000 1.103 126 F CA -0.815 57.074 58.000 -0.184 0.000 1.157 126 F CB 1.177 40.119 39.000 -0.096 0.000 1.167 126 F HN 0.201 nan 8.300 nan 0.000 0.529 127 K N 3.503 123.902 120.400 -0.001 0.000 2.613 127 K HA 0.213 4.533 4.320 0.001 0.000 0.248 127 K C -1.190 175.462 176.600 0.086 0.000 0.959 127 K CA -0.648 55.645 56.287 0.011 0.000 0.855 127 K CB 0.617 33.086 32.500 -0.052 0.000 1.143 127 K HN 0.575 nan 8.250 nan 0.000 0.437 128 D N 2.926 123.374 120.400 0.080 0.000 2.539 128 D HA 0.242 4.882 4.640 0.001 0.000 0.276 128 D C -0.676 175.672 176.300 0.080 0.000 1.206 128 D CA -0.320 53.721 54.000 0.068 0.000 1.081 128 D CB 0.383 41.202 40.800 0.032 0.000 1.142 128 D HN 0.574 nan 8.370 nan 0.000 0.595 129 K N -1.597 118.838 120.400 0.058 0.000 3.035 129 K HA -0.126 4.194 4.320 0.001 0.000 0.262 129 K C -0.711 175.929 176.600 0.066 0.000 1.024 129 K CA 0.773 57.093 56.287 0.055 0.000 0.748 129 K CB -2.502 30.031 32.500 0.055 0.000 1.247 129 K HN 0.480 nan 8.250 nan 0.000 0.482 130 T N 0.996 115.594 114.554 0.074 0.000 2.840 130 T HA 0.152 4.502 4.350 0.001 0.000 0.287 130 T C -0.982 173.735 174.700 0.028 0.000 0.991 130 T CA -0.765 61.387 62.100 0.087 0.000 0.964 130 T CB 1.671 70.659 68.868 0.200 0.000 0.954 130 T HN 0.168 nan 8.240 nan 0.000 0.438 131 D N 3.091 123.498 120.400 0.012 0.000 2.380 131 D HA 0.144 4.784 4.640 0.001 0.000 0.230 131 D C 1.360 177.637 176.300 -0.039 0.000 1.154 131 D CA -1.073 52.919 54.000 -0.013 0.000 0.859 131 D CB 0.572 41.391 40.800 0.031 0.000 1.045 131 D HN 0.475 nan 8.370 nan 0.000 0.495 132 I N 1.813 122.299 120.570 -0.139 0.000 2.850 132 I HA -0.139 4.032 4.170 0.001 0.000 0.266 132 I C 1.403 177.441 176.117 -0.131 0.000 1.257 132 I CA 1.089 62.278 61.300 -0.186 0.000 1.465 132 I CB -0.538 37.276 38.000 -0.310 0.000 1.091 132 I HN 0.356 nan 8.210 nan 0.000 0.467 133 H N 1.153 120.236 119.070 0.023 0.000 2.495 133 H HA 0.121 4.677 4.556 0.000 0.000 0.287 133 H C 1.648 177.008 175.328 0.052 0.000 1.033 133 H CA 1.183 57.258 56.048 0.045 0.000 1.307 133 H CB 0.040 29.811 29.762 0.015 0.000 1.401 133 H HN 0.463 nan 8.280 nan 0.000 0.555 134 R N 0.540 121.118 120.500 0.131 0.000 2.472 134 R HA 0.077 4.417 4.340 0.001 0.000 0.279 134 R C -0.284 176.041 176.300 0.043 0.000 0.953 134 R CA -0.294 55.852 56.100 0.077 0.000 1.088 134 R CB 0.200 30.535 30.300 0.059 0.000 1.197 134 R HN -0.042 nan 8.270 nan 0.000 0.536 135 L N 2.292 123.549 121.223 0.058 0.000 2.319 135 L HA 0.187 4.527 4.340 0.001 0.000 0.280 135 L C -0.189 176.676 176.870 -0.009 0.000 1.099 135 L CA 0.096 54.952 54.840 0.026 0.000 0.828 135 L CB 1.171 43.232 42.059 0.003 0.000 1.150 135 L HN 0.073 nan 8.230 nan 0.000 0.442 136 E N 6.692 126.825 120.200 -0.110 0.000 2.417 136 E HA 0.145 4.495 4.350 0.001 0.000 0.261 136 E C -2.158 174.121 176.600 -0.535 0.000 1.000 136 E CA -1.428 54.827 56.400 -0.243 0.000 0.919 136 E CB 0.545 30.145 29.700 -0.168 0.000 0.955 136 E HN 0.494 nan 8.360 nan 0.000 0.455 137 P HA -0.056 nan 4.420 nan 0.000 0.265 137 P C -1.231 175.544 177.300 -0.875 0.000 1.187 137 P CA 0.005 62.060 63.100 -1.741 0.000 0.766 137 P CB 0.706 31.580 31.700 -1.377 0.000 0.820 138 V N 2.680 122.174 119.914 -0.700 0.000 2.823 138 V HA 0.329 4.450 4.120 0.001 0.000 0.312 138 V C 0.138 176.235 176.094 0.005 0.000 1.072 138 V CA -0.949 61.266 62.300 -0.143 0.000 0.937 138 V CB 2.060 33.943 31.823 0.099 0.000 1.013 138 V HN 0.351 nan 8.190 nan 0.000 0.430 139 K N 3.146 123.555 120.400 0.014 0.000 2.412 139 K HA 0.468 4.789 4.320 0.001 0.000 0.281 139 K C -0.404 176.257 176.600 0.101 0.000 1.027 139 K CA 0.193 56.510 56.287 0.049 0.000 0.989 139 K CB 0.129 32.644 32.500 0.025 0.000 0.935 139 K HN 1.025 nan 8.250 nan 0.000 0.475 140 C N 1.316 120.687 119.300 0.117 0.000 3.332 140 C HA 0.567 5.028 4.460 0.001 0.000 0.329 140 C C 0.099 175.144 174.990 0.090 0.000 1.434 140 C CA -0.710 58.377 59.018 0.114 0.000 1.314 140 C CB 1.149 28.985 27.740 0.160 0.000 1.664 140 C HN 0.822 nan 8.230 nan 0.000 0.457 141 D N 0.020 120.462 120.400 0.070 0.000 2.379 141 D HA 0.160 4.801 4.640 0.001 0.000 0.218 141 D C 0.100 176.435 176.300 0.058 0.000 1.006 141 D CA 1.149 55.182 54.000 0.056 0.000 0.893 141 D CB 0.595 41.414 40.800 0.032 0.000 1.019 141 D HN 0.724 nan 8.370 nan 0.000 0.503 142 T N 1.516 116.105 114.554 0.058 0.000 2.847 142 T HA 0.411 4.761 4.350 0.001 0.000 0.291 142 T C -0.817 173.932 174.700 0.082 0.000 0.998 142 T CA -0.528 61.605 62.100 0.054 0.000 0.967 142 T CB 2.065 70.942 68.868 0.016 0.000 0.954 142 T HN -0.135 nan 8.240 nan 0.000 0.441 143 L N 5.372 126.662 121.223 0.113 0.000 2.287 143 L HA 0.683 5.024 4.340 0.001 0.000 0.287 143 L C -1.373 175.574 176.870 0.129 0.000 1.022 143 L CA -0.463 54.438 54.840 0.103 0.000 0.814 143 L CB 0.514 42.632 42.059 0.098 0.000 1.217 143 L HN 0.583 nan 8.230 nan 0.000 0.420 144 L N 5.031 126.335 121.223 0.134 0.000 2.346 144 L HA 0.700 5.041 4.340 0.001 0.000 0.274 144 L C -0.948 176.055 176.870 0.221 0.000 1.007 144 L CA -0.721 54.294 54.840 0.291 0.000 0.818 144 L CB 2.027 44.349 42.059 0.438 0.000 1.284 144 L HN 0.703 nan 8.230 nan 0.000 0.424 145 C N 1.464 120.945 119.300 0.302 0.000 2.716 145 C HA 0.395 4.855 4.460 0.001 0.000 0.366 145 C C -0.852 174.169 174.990 0.052 0.000 1.073 145 C CA -0.473 58.583 59.018 0.063 0.000 1.260 145 C CB 1.254 28.973 27.740 -0.035 0.000 1.755 145 C HN 0.911 nan 8.230 nan 0.000 0.475 146 D N 4.674 124.947 120.400 -0.212 0.000 2.980 146 D HA 0.434 5.074 4.640 0.001 0.000 0.333 146 D C -0.227 175.969 176.300 -0.174 0.000 1.356 146 D CA 0.066 53.892 54.000 -0.291 0.000 0.847 146 D CB -0.054 40.176 40.800 -0.950 0.000 1.122 146 D HN 0.632 nan 8.370 nan 0.000 0.475 147 I N 0.054 120.561 120.570 -0.105 0.000 2.412 147 I HA 0.694 4.864 4.170 0.001 0.000 0.296 147 I C 0.498 176.595 176.117 -0.032 0.000 0.987 147 I CA -0.636 60.623 61.300 -0.068 0.000 1.180 147 I CB 2.214 40.169 38.000 -0.076 0.000 1.340 147 I HN 0.200 nan 8.210 nan 0.000 0.455 148 G N 4.744 113.543 108.800 -0.003 0.000 1.853 148 G HA2 0.038 3.999 3.960 0.001 0.000 0.225 148 G HA3 0.038 3.999 3.960 0.001 0.000 0.225 148 G C -1.253 173.670 174.900 0.039 0.000 1.960 148 G CA -0.773 44.335 45.100 0.013 0.000 0.909 148 G HN 0.659 nan 8.290 nan 0.000 0.599 149 E N 2.286 122.518 120.200 0.053 0.000 2.194 149 E HA 0.533 4.884 4.350 0.001 0.000 0.284 149 E C 0.620 177.262 176.600 0.070 0.000 1.035 149 E CA -0.476 55.963 56.400 0.065 0.000 0.836 149 E CB 0.662 30.405 29.700 0.073 0.000 1.070 149 E HN 0.302 nan 8.360 nan 0.000 0.401 150 S N 2.517 118.267 115.700 0.084 0.000 2.573 150 S HA 0.140 4.611 4.470 0.001 0.000 0.277 150 S C -0.246 174.401 174.600 0.078 0.000 1.346 150 S CA -0.204 58.058 58.200 0.103 0.000 1.034 150 S CB 1.131 64.406 63.200 0.126 0.000 0.879 150 S HN 0.516 nan 8.310 nan 0.000 0.528 151 S N 0.165 115.915 115.700 0.083 0.000 2.536 151 S HA 0.366 4.837 4.470 0.001 0.000 0.271 151 S C 0.872 175.498 174.600 0.044 0.000 1.134 151 S CA -0.289 57.942 58.200 0.051 0.000 0.897 151 S CB 1.288 64.514 63.200 0.045 0.000 1.094 151 S HN 0.724 nan 8.310 nan 0.000 0.473 152 S N 2.315 118.017 115.700 0.004 0.000 2.474 152 S HA 0.033 4.504 4.470 0.001 0.000 0.235 152 S C 0.910 175.504 174.600 -0.010 0.000 0.997 152 S CA 0.754 58.937 58.200 -0.028 0.000 0.949 152 S CB -0.270 62.891 63.200 -0.065 0.000 0.766 152 S HN 0.716 nan 8.310 nan 0.000 0.517 153 S N 1.687 117.396 115.700 0.014 0.000 2.452 153 S HA 0.393 4.863 4.470 0.001 0.000 0.284 153 S C 1.280 175.922 174.600 0.069 0.000 1.171 153 S CA -0.171 58.044 58.200 0.026 0.000 1.064 153 S CB 0.961 64.170 63.200 0.014 0.000 0.967 153 S HN 0.528 nan 8.310 nan 0.000 0.484 154 S N 4.711 120.471 115.700 0.100 0.000 2.382 154 S HA -0.102 4.369 4.470 0.001 0.000 0.228 154 S C 1.734 176.387 174.600 0.089 0.000 1.027 154 S CA 1.307 59.618 58.200 0.186 0.000 0.991 154 S CB -0.702 62.655 63.200 0.261 0.000 0.823 154 S HN 0.576 nan 8.310 nan 0.000 0.469 155 V N 2.312 122.256 119.914 0.050 0.000 2.295 155 V HA -0.172 3.949 4.120 0.001 0.000 0.246 155 V C 2.895 178.991 176.094 0.002 0.000 1.049 155 V CA 2.325 64.634 62.300 0.015 0.000 1.024 155 V CB -1.532 30.297 31.823 0.010 0.000 0.648 155 V HN 0.597 nan 8.190 nan 0.000 0.447 156 T N -0.496 114.066 114.554 0.013 0.000 2.746 156 T HA -0.179 4.171 4.350 0.001 0.000 0.267 156 T C 1.803 176.507 174.700 0.007 0.000 1.039 156 T CA 1.498 63.603 62.100 0.007 0.000 1.142 156 T CB -0.240 68.636 68.868 0.014 0.000 0.866 156 T HN 0.578 nan 8.240 nan 0.000 0.444 157 E N 0.502 120.719 120.200 0.027 0.000 2.153 157 E HA -0.068 4.282 4.350 0.001 0.000 0.194 157 E C 2.545 179.113 176.600 -0.052 0.000 0.988 157 E CA 0.906 57.319 56.400 0.021 0.000 0.811 157 E CB -0.323 29.434 29.700 0.095 0.000 0.746 157 E HN 0.555 nan 8.360 nan 0.000 0.466 158 G N 1.562 110.313 108.800 -0.080 0.000 2.404 158 G HA2 -0.274 3.687 3.960 0.001 0.000 0.215 158 G HA3 -0.274 3.687 3.960 0.001 0.000 0.215 158 G C 1.332 176.183 174.900 -0.081 0.000 1.174 158 G CA 0.575 45.601 45.100 -0.123 0.000 0.780 158 G HN 0.216 nan 8.290 nan 0.000 0.537 159 E N 0.268 120.436 120.200 -0.053 0.000 2.058 159 E HA -0.119 4.231 4.350 0.001 0.000 0.194 159 E C 2.746 179.317 176.600 -0.048 0.000 0.997 159 E CA 0.759 57.130 56.400 -0.047 0.000 0.801 159 E CB -0.131 29.547 29.700 -0.036 0.000 0.746 159 E HN 0.331 nan 8.360 nan 0.000 0.450 160 R N 0.156 120.635 120.500 -0.036 0.000 2.096 160 R HA -0.072 4.268 4.340 0.001 0.000 0.235 160 R C 2.428 178.714 176.300 -0.023 0.000 1.127 160 R CA 1.601 57.686 56.100 -0.024 0.000 0.968 160 R CB -0.286 30.014 30.300 0.000 0.000 0.861 160 R HN 0.129 nan 8.270 nan 0.000 0.440 161 T N 0.802 115.330 114.554 -0.044 0.000 2.777 161 T HA -0.099 4.251 4.350 0.001 0.000 0.266 161 T C 2.059 176.727 174.700 -0.053 0.000 1.040 161 T CA 1.532 63.598 62.100 -0.056 0.000 1.141 161 T CB -0.222 68.586 68.868 -0.100 0.000 0.868 161 T HN 0.230 nan 8.240 nan 0.000 0.444 162 V N 0.869 120.746 119.914 -0.062 0.000 2.490 162 V HA -0.069 4.051 4.120 0.001 0.000 0.250 162 V C 2.400 178.473 176.094 -0.034 0.000 1.061 162 V CA 1.635 63.903 62.300 -0.054 0.000 1.064 162 V CB -0.851 30.938 31.823 -0.057 0.000 0.670 162 V HN 0.277 nan 8.190 nan 0.000 0.461 163 R N 0.142 120.618 120.500 -0.040 0.000 2.075 163 R HA -0.064 4.276 4.340 0.001 0.000 0.232 163 R C 2.241 178.568 176.300 0.045 0.000 1.126 163 R CA 1.773 57.843 56.100 -0.050 0.000 0.963 163 R CB -0.328 29.885 30.300 -0.145 0.000 0.858 163 R HN 0.494 nan 8.270 nan 0.000 0.435 164 V N 1.417 121.379 119.914 0.080 0.000 2.295 164 V HA -0.251 3.869 4.120 0.001 0.000 0.246 164 V C 2.361 178.493 176.094 0.062 0.000 1.049 164 V CA 1.654 64.029 62.300 0.126 0.000 1.024 164 V CB -0.363 31.494 31.823 0.057 0.000 0.648 164 V HN 0.347 nan 8.190 nan 0.000 0.447 165 L N -0.069 121.163 121.223 0.015 0.000 2.083 165 L HA -0.190 4.150 4.340 0.001 0.000 0.209 165 L C 2.478 179.360 176.870 0.020 0.000 1.083 165 L CA 1.899 56.735 54.840 -0.007 0.000 0.752 165 L CB -0.704 41.322 42.059 -0.055 0.000 0.899 165 L HN 0.474 nan 8.230 nan 0.000 0.433 166 D N -0.358 120.061 120.400 0.031 0.000 2.117 166 D HA -0.173 4.467 4.640 0.001 0.000 0.197 166 D C 1.859 178.214 176.300 0.092 0.000 0.987 166 D CA 1.796 55.824 54.000 0.046 0.000 0.829 166 D CB 0.310 41.125 40.800 0.024 0.000 0.961 166 D HN 0.233 nan 8.370 nan 0.000 0.460 167 T N 0.181 114.819 114.554 0.140 0.000 2.777 167 T HA -0.079 4.272 4.350 0.001 0.000 0.266 167 T C 2.130 176.974 174.700 0.240 0.000 1.040 167 T CA 0.746 62.975 62.100 0.216 0.000 1.141 167 T CB -0.160 68.895 68.868 0.311 0.000 0.868 167 T HN -0.006 nan 8.240 nan 0.000 0.444 168 V N 1.570 121.559 119.914 0.125 0.000 2.490 168 V HA -0.175 3.945 4.120 0.001 0.000 0.250 168 V C 2.471 178.616 176.094 0.085 0.000 1.061 168 V CA 1.822 64.168 62.300 0.077 0.000 1.064 168 V CB -0.574 31.239 31.823 -0.018 0.000 0.670 168 V HN 0.578 nan 8.190 nan 0.000 0.461 169 E N 0.267 120.504 120.200 0.060 0.000 2.160 169 E HA -0.261 4.089 4.350 0.001 0.000 0.195 169 E C 2.197 178.838 176.600 0.069 0.000 0.991 169 E CA 1.259 57.685 56.400 0.044 0.000 0.810 169 E CB -0.020 29.750 29.700 0.116 0.000 0.742 169 E HN 0.611 nan 8.360 nan 0.000 0.466 170 K N -0.443 120.022 120.400 0.109 0.000 2.097 170 K HA -0.164 4.156 4.320 0.001 0.000 0.206 170 K C 1.785 178.359 176.600 -0.043 0.000 1.049 170 K CA 1.614 57.915 56.287 0.024 0.000 0.933 170 K CB -0.196 32.291 32.500 -0.021 0.000 0.717 170 K HN 0.270 nan 8.250 nan 0.000 0.442 171 W N 1.257 122.506 121.300 -0.085 0.000 2.409 171 W HA 0.029 4.689 4.660 0.000 0.000 0.299 171 W C 1.833 178.264 176.519 -0.146 0.000 1.203 171 W CA 0.397 57.684 57.345 -0.096 0.000 1.298 171 W CB -0.508 28.897 29.460 -0.091 0.000 1.127 171 W HN -0.068 nan 8.180 nan 0.000 0.528 172 L N 0.132 121.314 121.223 -0.069 0.000 2.131 172 L HA -0.153 4.188 4.340 0.001 0.000 0.210 172 L C 2.494 179.211 176.870 -0.256 0.000 1.092 172 L CA 1.176 55.763 54.840 -0.422 0.000 0.759 172 L CB -1.200 40.136 42.059 -1.205 0.000 0.903 172 L HN -0.008 nan 8.230 nan 0.000 0.435 173 A N -1.138 121.661 122.820 -0.035 0.000 2.178 173 A HA -0.182 4.138 4.320 0.001 0.000 0.218 173 A C 2.235 179.878 177.584 0.099 0.000 1.157 173 A CA 1.315 53.461 52.037 0.181 0.000 0.689 173 A CB -0.912 18.182 19.000 0.157 0.000 0.787 173 A HN 0.558 nan 8.150 nan 0.000 0.465 174 C N -1.267 118.051 119.300 0.030 0.000 2.500 174 C HA 0.428 4.888 4.460 0.001 0.000 0.273 174 C C 1.490 176.513 174.990 0.054 0.000 1.428 174 C CA 0.485 59.511 59.018 0.014 0.000 1.766 174 C CB -1.478 26.243 27.740 -0.031 0.000 1.817 174 C HN 1.169 nan 8.230 nan 0.000 0.543 175 G N 0.819 109.670 108.800 0.086 0.000 3.055 175 G HA2 0.141 4.102 3.960 0.001 0.000 0.654 175 G HA3 0.141 4.102 3.960 0.001 0.000 0.654 175 G C -0.741 174.217 174.900 0.097 0.000 1.134 175 G CA -0.030 45.136 45.100 0.109 0.000 1.049 175 G HN 1.150 nan 8.290 nan 0.000 0.458 176 V N -0.391 119.591 119.914 0.113 0.000 2.709 176 V HA 0.808 4.928 4.120 0.001 0.000 0.308 176 V C 0.575 176.755 176.094 0.144 0.000 1.062 176 V CA -0.341 62.032 62.300 0.121 0.000 0.901 176 V CB 2.197 34.097 31.823 0.129 0.000 1.003 176 V HN 0.350 nan 8.190 nan 0.000 0.425 177 D N 2.184 122.642 120.400 0.097 0.000 2.137 177 D HA 0.051 4.691 4.640 0.001 0.000 0.202 177 D C 0.233 176.536 176.300 0.005 0.000 0.970 177 D CA 1.414 55.450 54.000 0.059 0.000 0.837 177 D CB 0.246 41.063 40.800 0.028 0.000 0.981 177 D HN 0.743 nan 8.370 nan 0.000 0.475 178 N N 0.033 118.734 118.700 0.001 0.000 2.240 178 N HA 0.440 5.180 4.740 0.001 0.000 0.302 178 N C -0.811 174.684 175.510 -0.025 0.000 1.106 178 N CA -0.507 52.466 53.050 -0.129 0.000 0.778 178 N CB 2.477 40.906 38.487 -0.097 0.000 1.431 178 N HN -0.049 nan 8.380 nan 0.000 0.479 179 F N -1.669 118.221 119.950 -0.102 0.000 2.678 179 F HA 0.655 5.182 4.527 -0.000 0.000 0.308 179 F C -1.172 174.538 175.800 -0.149 0.000 1.118 179 F CA -1.225 56.705 58.000 -0.118 0.000 0.959 179 F CB 1.092 39.995 39.000 -0.162 0.000 1.305 179 F HN 0.456 nan 8.300 nan 0.000 0.443 180 C N 3.350 122.764 119.300 0.191 0.000 2.679 180 C HA 0.832 5.292 4.460 0.001 0.000 0.354 180 C C -1.650 173.550 174.990 0.350 0.000 1.067 180 C CA -0.369 58.717 59.018 0.113 0.000 1.317 180 C CB 0.235 27.904 27.740 -0.118 0.000 1.843 180 C HN 0.840 nan 8.230 nan 0.000 0.459 181 V N 6.245 126.382 119.914 0.371 0.000 2.531 181 V HA 0.443 4.564 4.120 0.001 0.000 0.301 181 V C 0.053 176.281 176.094 0.224 0.000 1.034 181 V CA -0.674 61.820 62.300 0.324 0.000 0.865 181 V CB 1.816 33.778 31.823 0.232 0.000 0.995 181 V HN 0.819 nan 8.190 nan 0.000 0.424 182 K N 3.374 123.815 120.400 0.069 0.000 2.412 182 K HA 0.395 4.715 4.320 0.001 0.000 0.281 182 K C -0.959 175.509 176.600 -0.221 0.000 1.027 182 K CA -0.117 55.913 56.287 -0.428 0.000 0.989 182 K CB 0.924 33.223 32.500 -0.336 0.000 0.935 182 K HN 0.495 nan 8.250 nan 0.000 0.475 183 V N 7.482 127.241 119.914 -0.259 0.000 2.305 183 V HA 0.035 4.156 4.120 0.001 0.000 0.275 183 V C 0.901 176.928 176.094 -0.112 0.000 1.020 183 V CA -0.589 61.638 62.300 -0.123 0.000 0.811 183 V CB 0.854 32.636 31.823 -0.068 0.000 1.031 183 V HN 0.859 nan 8.190 nan 0.000 0.439 184 L N 5.102 126.277 121.223 -0.079 0.000 2.012 184 L HA 0.088 4.428 4.340 0.001 0.000 0.210 184 L C 1.408 178.296 176.870 0.031 0.000 1.073 184 L CA 2.490 57.323 54.840 -0.012 0.000 0.748 184 L CB 0.035 42.099 42.059 0.008 0.000 0.891 184 L HN 0.675 nan 8.230 nan 0.000 0.431 185 A N -0.686 122.079 122.820 -0.093 0.000 2.978 185 A HA 0.515 4.835 4.320 0.001 0.000 0.341 185 A C -1.887 175.413 177.584 -0.474 0.000 1.105 185 A CA -0.823 51.027 52.037 -0.313 0.000 0.819 185 A CB -0.095 18.599 19.000 -0.509 0.000 1.080 185 A HN 0.299 nan 8.150 nan 0.000 0.476 186 P HA -0.173 nan 4.420 nan 0.000 0.230 186 P C 0.876 178.020 177.300 -0.260 0.000 1.158 186 P CA 1.053 64.030 63.100 -0.206 0.000 0.769 186 P CB -0.244 31.420 31.700 -0.060 0.000 0.807 187 Y N -2.583 117.507 120.300 -0.350 0.000 2.516 187 Y HA 0.218 4.769 4.550 0.001 0.000 0.291 187 Y C 1.173 176.997 175.900 -0.126 0.000 1.131 187 Y CA -0.467 57.447 58.100 -0.309 0.000 1.281 187 Y CB -1.120 37.050 38.460 -0.483 0.000 1.013 187 Y HN -0.250 nan 8.280 nan 0.000 0.554 188 M N 2.476 121.742 119.600 -0.555 0.000 2.200 188 M HA 0.145 4.625 4.480 0.001 0.000 0.355 188 M C -1.560 174.653 176.300 -0.146 0.000 1.283 188 M CA -2.712 52.408 55.300 -0.301 0.000 1.124 188 M CB 0.619 32.991 32.600 -0.379 0.000 1.625 188 M HN -0.012 nan 8.290 nan 0.000 0.463 189 P HA -0.206 nan 4.420 nan 0.000 0.217 189 P C 0.642 177.911 177.300 -0.052 0.000 1.162 189 P CA 1.551 64.629 63.100 -0.037 0.000 0.901 189 P CB 0.226 31.918 31.700 -0.014 0.000 0.793 190 D N -1.278 119.086 120.400 -0.061 0.000 2.144 190 D HA -0.102 4.539 4.640 0.001 0.000 0.199 190 D C 1.976 178.230 176.300 -0.077 0.000 0.984 190 D CA 0.865 54.829 54.000 -0.060 0.000 0.834 190 D CB -0.897 39.868 40.800 -0.057 0.000 0.955 190 D HN -0.004 nan 8.370 nan 0.000 0.465 191 V N 0.813 120.662 119.914 -0.108 0.000 2.358 191 V HA -0.194 3.926 4.120 0.001 0.000 0.246 191 V C 2.435 178.464 176.094 -0.109 0.000 1.047 191 V CA 0.957 63.182 62.300 -0.124 0.000 1.035 191 V CB -0.447 31.270 31.823 -0.177 0.000 0.658 191 V HN 0.141 nan 8.190 nan 0.000 0.452 192 L N 0.343 121.510 121.223 -0.093 0.000 2.042 192 L HA -0.207 4.134 4.340 0.001 0.000 0.210 192 L C 2.406 179.245 176.870 -0.051 0.000 1.076 192 L CA 2.035 56.838 54.840 -0.062 0.000 0.749 192 L CB -0.629 41.408 42.059 -0.036 0.000 0.893 192 L HN 0.381 nan 8.230 nan 0.000 0.432 193 E N -0.920 119.252 120.200 -0.047 0.000 2.072 193 E HA -0.271 4.079 4.350 0.001 0.000 0.191 193 E C 2.096 178.667 176.600 -0.049 0.000 0.985 193 E CA 1.134 57.512 56.400 -0.037 0.000 0.801 193 E CB -0.088 29.594 29.700 -0.029 0.000 0.750 193 E HN 0.248 nan 8.360 nan 0.000 0.452 194 K N 1.287 121.648 120.400 -0.066 0.000 2.097 194 K HA -0.115 4.205 4.320 0.001 0.000 0.206 194 K C 1.849 178.381 176.600 -0.114 0.000 1.049 194 K CA 1.052 57.293 56.287 -0.076 0.000 0.933 194 K CB -0.265 32.186 32.500 -0.082 0.000 0.717 194 K HN 0.068 nan 8.250 nan 0.000 0.442 195 L N 0.556 121.692 121.223 -0.145 0.000 2.046 195 L HA -0.148 4.193 4.340 0.001 0.000 0.208 195 L C 2.354 179.150 176.870 -0.123 0.000 1.077 195 L CA 1.207 55.917 54.840 -0.217 0.000 0.747 195 L CB -0.435 41.515 42.059 -0.181 0.000 0.896 195 L HN 0.240 nan 8.230 nan 0.000 0.432 196 E N -0.015 120.151 120.200 -0.056 0.000 2.110 196 E HA -0.223 4.128 4.350 0.001 0.000 0.193 196 E C 2.163 178.757 176.600 -0.011 0.000 0.988 196 E CA 1.091 57.484 56.400 -0.011 0.000 0.804 196 E CB -0.193 29.506 29.700 -0.001 0.000 0.745 196 E HN 0.291 nan 8.360 nan 0.000 0.458 197 L N 0.773 121.979 121.223 -0.029 0.000 2.056 197 L HA -0.104 4.237 4.340 0.001 0.000 0.207 197 L C 2.294 179.153 176.870 -0.020 0.000 1.078 197 L CA 1.210 56.035 54.840 -0.026 0.000 0.749 197 L CB -0.399 41.643 42.059 -0.029 0.000 0.901 197 L HN 0.053 nan 8.230 nan 0.000 0.433 198 L N -0.964 120.250 121.223 -0.015 0.000 2.083 198 L HA -0.243 4.097 4.340 0.001 0.000 0.209 198 L C 2.625 179.608 176.870 0.189 0.000 1.083 198 L CA 1.571 56.464 54.840 0.087 0.000 0.752 198 L CB -0.541 41.482 42.059 -0.061 0.000 0.899 198 L HN 0.449 nan 8.230 nan 0.000 0.433 199 Q N 0.281 120.164 119.800 0.138 0.000 2.124 199 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 199 Q C 2.286 178.369 176.000 0.138 0.000 0.977 199 Q CA 1.432 57.374 55.803 0.232 0.000 0.850 199 Q CB 0.105 28.951 28.738 0.180 0.000 0.901 199 Q HN 0.411 nan 8.270 nan 0.000 0.429 200 R N -0.554 119.976 120.500 0.050 0.000 2.189 200 R HA -0.051 4.289 4.340 0.001 0.000 0.218 200 R C 2.239 178.500 176.300 -0.066 0.000 1.074 200 R CA 0.974 57.076 56.100 0.003 0.000 0.991 200 R CB -0.038 30.253 30.300 -0.014 0.000 0.883 200 R HN 0.170 nan 8.270 nan 0.000 0.457 201 R N -0.466 119.941 120.500 -0.154 0.000 2.123 201 R HA 0.071 4.411 4.340 0.001 0.000 0.209 201 R C 0.707 176.666 176.300 -0.569 0.000 1.078 201 R CA 0.867 56.688 56.100 -0.464 0.000 1.028 201 R CB 0.378 30.223 30.300 -0.757 0.000 0.939 201 R HN 0.125 nan 8.270 nan 0.000 0.463 202 F N -0.478 119.561 119.950 0.148 0.000 2.746 202 F HA 0.390 4.917 4.527 0.001 0.000 0.320 202 F C 0.966 176.944 175.800 0.296 0.000 1.097 202 F CA 0.125 58.247 58.000 0.204 0.000 1.195 202 F CB 1.362 40.458 39.000 0.160 0.000 1.056 202 F HN 0.264 nan 8.300 nan 0.000 0.562 203 G N 0.756 109.790 108.800 0.391 0.000 2.584 203 G HA2 0.261 4.222 3.960 0.001 0.000 0.229 203 G HA3 0.261 4.222 3.960 0.001 0.000 0.229 203 G C 0.322 175.502 174.900 0.466 0.000 1.320 203 G CA -0.377 44.925 45.100 0.336 0.000 0.891 203 G HN 1.262 nan 8.290 nan 0.000 0.573 204 G N -2.747 106.233 108.800 0.300 0.000 2.741 204 G HA2 0.451 4.412 3.960 0.001 0.000 0.222 204 G HA3 0.451 4.412 3.960 0.001 0.000 0.222 204 G C 0.409 175.522 174.900 0.356 0.000 1.364 204 G CA 1.115 46.366 45.100 0.251 0.000 0.866 204 G HN 2.931 nan 8.290 nan 0.000 0.555 205 T N -2.590 112.185 114.554 0.369 0.000 2.677 205 T HA 0.663 5.013 4.350 0.001 0.000 0.305 205 T C -0.831 174.087 174.700 0.363 0.000 1.569 205 T CA 0.762 63.076 62.100 0.357 0.000 0.984 205 T CB 0.893 69.900 68.868 0.230 0.000 1.629 205 T HN 2.207 nan 8.240 nan 0.000 0.494 206 V N 1.315 121.385 119.914 0.261 0.000 2.483 206 V HA 0.829 4.949 4.120 0.001 0.000 0.295 206 V C -0.753 175.428 176.094 0.145 0.000 1.035 206 V CA -0.755 61.675 62.300 0.216 0.000 0.896 206 V CB 1.260 33.186 31.823 0.171 0.000 0.986 206 V HN 0.709 nan 8.190 nan 0.000 0.447 207 I N 3.381 124.032 120.570 0.136 0.000 2.608 207 I HA 0.580 4.750 4.170 0.001 0.000 0.295 207 I C -0.174 176.099 176.117 0.260 0.000 1.049 207 I CA -0.724 60.644 61.300 0.115 0.000 1.063 207 I CB 2.103 40.042 38.000 -0.102 0.000 1.248 207 I HN 0.818 nan 8.210 nan 0.000 0.424 208 R N 4.669 125.267 120.500 0.163 0.000 2.265 208 R HA 0.241 4.581 4.340 0.001 0.000 0.314 208 R C -0.296 175.971 176.300 -0.055 0.000 1.053 208 R CA -0.095 56.064 56.100 0.099 0.000 0.931 208 R CB 0.325 30.616 30.300 -0.014 0.000 1.024 208 R HN 0.590 nan 8.270 nan 0.000 0.457 209 N N 5.675 124.307 118.700 -0.114 0.000 2.444 209 N HA 0.137 4.877 4.740 0.001 0.000 0.271 209 N C -1.820 173.298 175.510 -0.654 0.000 1.069 209 N CA -1.765 50.884 53.050 -0.668 0.000 0.965 209 N CB 1.473 39.629 38.487 -0.551 0.000 1.092 209 N HN 0.476 nan 8.380 nan 0.000 0.476 210 P HA -0.077 nan 4.420 nan 0.000 0.225 210 P C 1.131 178.171 177.300 -0.433 0.000 1.148 210 P CA 0.849 63.589 63.100 -0.600 0.000 0.779 210 P CB 0.423 31.746 31.700 -0.627 0.000 0.780 211 L N -1.027 119.917 121.223 -0.466 0.000 2.554 211 L HA 0.076 4.416 4.340 0.001 0.000 0.226 211 L C 1.093 177.862 176.870 -0.168 0.000 1.137 211 L CA 0.130 54.805 54.840 -0.275 0.000 0.863 211 L CB -0.413 41.496 42.059 -0.251 0.000 0.985 211 L HN -0.149 nan 8.230 nan 0.000 0.451 212 S N 0.295 115.901 115.700 -0.156 0.000 2.576 212 S HA 0.271 4.742 4.470 0.001 0.000 0.276 212 S C 0.432 174.981 174.600 -0.085 0.000 1.339 212 S CA -0.485 57.683 58.200 -0.054 0.000 1.039 212 S CB 0.719 63.923 63.200 0.007 0.000 0.902 212 S HN 0.212 nan 8.310 nan 0.000 0.516 213 R N 1.630 122.101 120.500 -0.049 0.000 2.560 213 R HA 0.230 4.570 4.340 0.001 0.000 0.270 213 R C 0.742 176.987 176.300 -0.091 0.000 1.074 213 R CA -0.727 55.321 56.100 -0.087 0.000 1.140 213 R CB 0.232 30.495 30.300 -0.061 0.000 1.073 213 R HN 0.552 nan 8.270 nan 0.000 0.527 214 N N 0.425 119.006 118.700 -0.200 0.000 2.453 214 N HA -0.118 4.622 4.740 0.001 0.000 0.183 214 N C 1.251 176.834 175.510 0.122 0.000 1.041 214 N CA 1.205 54.119 53.050 -0.227 0.000 0.900 214 N CB -0.054 37.976 38.487 -0.761 0.000 0.961 214 N HN 0.539 nan 8.380 nan 0.000 0.443 215 S N -1.443 114.338 115.700 0.136 0.000 2.607 215 S HA 0.023 4.493 4.470 0.001 0.000 0.224 215 S C 0.896 175.817 174.600 0.535 0.000 0.969 215 S CA -0.026 58.419 58.200 0.409 0.000 0.927 215 S CB 0.061 63.448 63.200 0.313 0.000 0.772 215 S HN 0.152 nan 8.310 nan 0.000 0.533 216 T N -0.080 114.722 114.554 0.413 0.000 2.893 216 T HA 0.387 4.737 4.350 0.001 0.000 0.293 216 T C -0.445 174.386 174.700 0.217 0.000 1.027 216 T CA -0.707 61.639 62.100 0.409 0.000 0.988 216 T CB 1.600 70.619 68.868 0.253 0.000 1.043 216 T HN 0.366 nan 8.240 nan 0.000 0.461 217 H N 2.015 121.146 119.070 0.102 0.000 2.517 217 H HA 0.294 4.851 4.556 0.000 0.000 0.282 217 H C 0.863 176.197 175.328 0.011 0.000 1.023 217 H CA -0.250 55.698 56.048 -0.168 0.000 1.169 217 H CB 0.325 29.955 29.762 -0.220 0.000 1.454 217 H HN 0.720 nan 8.280 nan 0.000 0.556 218 E N 1.082 121.399 120.200 0.194 0.000 2.481 218 E HA -0.023 4.327 4.350 0.001 0.000 0.263 218 E C -0.626 176.047 176.600 0.120 0.000 0.992 218 E CA 0.458 56.926 56.400 0.112 0.000 0.938 218 E CB 0.850 30.592 29.700 0.070 0.000 0.933 218 E HN 0.367 nan 8.360 nan 0.000 0.453 219 M N 1.924 121.559 119.600 0.058 0.000 2.618 219 M HA 0.372 4.852 4.480 0.001 0.000 0.281 219 M C -1.608 174.719 176.300 0.044 0.000 1.267 219 M CA -0.922 54.481 55.300 0.172 0.000 0.845 219 M CB 2.212 34.911 32.600 0.165 0.000 1.732 219 M HN 0.488 nan 8.290 nan 0.000 0.461 220 Y N 0.080 120.493 120.300 0.189 0.000 2.364 220 Y HA 0.393 4.943 4.550 0.000 0.000 0.340 220 Y C -0.838 175.121 175.900 0.100 0.000 0.975 220 Y CA -0.712 57.460 58.100 0.119 0.000 1.089 220 Y CB 1.130 39.568 38.460 -0.036 0.000 1.192 220 Y HN 0.413 nan 8.280 nan 0.000 0.454 221 Y N 5.073 125.454 120.300 0.135 0.000 2.486 221 Y HA 0.498 5.049 4.550 0.000 0.000 0.348 221 Y C -0.509 175.558 175.900 0.277 0.000 1.000 221 Y CA -1.301 56.907 58.100 0.180 0.000 1.253 221 Y CB -0.015 38.527 38.460 0.137 0.000 1.140 221 Y HN 0.363 nan 8.280 nan 0.000 0.526 222 V N 2.683 122.594 119.914 -0.005 0.000 2.914 222 V HA 0.546 4.666 4.120 0.001 0.000 0.314 222 V C 0.432 176.212 176.094 -0.524 0.000 1.084 222 V CA -0.151 61.988 62.300 -0.268 0.000 0.963 222 V CB 1.528 33.181 31.823 -0.284 0.000 1.025 222 V HN 0.719 nan 8.190 nan 0.000 0.432 223 S N 1.277 116.354 115.700 -1.038 0.000 2.496 223 S HA 0.111 4.581 4.470 0.001 0.000 0.224 223 S C 1.575 175.945 174.600 -0.382 0.000 0.996 223 S CA 0.715 58.293 58.200 -1.037 0.000 0.927 223 S CB -0.121 62.242 63.200 -1.395 0.000 0.774 223 S HN 1.515 nan 8.310 nan 0.000 0.524 224 G N 0.578 109.247 108.800 -0.219 0.000 2.920 224 G HA2 0.562 4.523 3.960 0.001 0.000 0.208 224 G HA3 0.562 4.523 3.960 0.001 0.000 0.208 224 G C 0.182 175.092 174.900 0.017 0.000 1.159 224 G CA 0.312 45.362 45.100 -0.082 0.000 0.784 224 G HN 0.848 nan 8.290 nan 0.000 0.535 225 A N -0.301 122.566 122.820 0.079 0.000 2.594 225 A HA 0.892 5.212 4.320 0.001 0.000 0.291 225 A C -1.232 176.429 177.584 0.128 0.000 1.105 225 A CA -0.973 51.149 52.037 0.141 0.000 0.694 225 A CB 1.504 20.695 19.000 0.318 0.000 1.291 225 A HN 0.150 nan 8.150 nan 0.000 0.410 226 R N 0.299 120.876 120.500 0.127 0.000 2.538 226 R HA 0.763 5.103 4.340 0.001 0.000 0.292 226 R C -0.728 175.651 176.300 0.131 0.000 1.008 226 R CA 0.103 56.282 56.100 0.131 0.000 0.896 226 R CB 1.972 32.334 30.300 0.103 0.000 1.187 226 R HN 1.198 nan 8.270 nan 0.000 0.440 227 S N 0.706 116.495 115.700 0.148 0.000 2.587 227 S HA 0.359 4.830 4.470 0.001 0.000 0.269 227 S C -1.249 173.442 174.600 0.151 0.000 1.154 227 S CA -1.200 57.086 58.200 0.143 0.000 0.824 227 S CB 1.203 64.509 63.200 0.177 0.000 1.118 227 S HN 0.547 nan 8.310 nan 0.000 0.462 228 N N 0.547 119.335 118.700 0.146 0.000 2.434 228 N HA 0.184 4.924 4.740 0.001 0.000 0.268 228 N C 1.104 176.732 175.510 0.196 0.000 1.256 228 N CA 0.135 53.278 53.050 0.154 0.000 0.914 228 N CB 0.627 39.202 38.487 0.147 0.000 1.088 228 N HN 0.502 nan 8.380 nan 0.000 0.478 229 V N 2.836 122.840 119.914 0.149 0.000 2.358 229 V HA -0.226 3.894 4.120 0.001 0.000 0.246 229 V C 2.031 178.196 176.094 0.119 0.000 1.047 229 V CA 1.934 64.312 62.300 0.130 0.000 1.035 229 V CB -0.753 31.122 31.823 0.087 0.000 0.658 229 V HN 0.778 nan 8.190 nan 0.000 0.452 230 T N 0.099 114.724 114.554 0.119 0.000 2.746 230 T HA -0.208 4.142 4.350 0.001 0.000 0.267 230 T C 1.663 176.442 174.700 0.131 0.000 1.039 230 T CA 2.033 64.197 62.100 0.106 0.000 1.142 230 T CB -0.390 68.540 68.868 0.103 0.000 0.866 230 T HN 0.455 nan 8.240 nan 0.000 0.444 231 F N 1.557 121.539 119.950 0.054 0.000 2.075 231 F HA -0.137 4.390 4.527 0.001 0.000 0.297 231 F C 2.748 178.586 175.800 0.063 0.000 1.113 231 F CA 1.774 59.808 58.000 0.055 0.000 1.218 231 F CB -0.934 38.099 39.000 0.054 0.000 0.984 231 F HN 0.052 nan 8.300 nan 0.000 0.472 232 T N -0.542 114.044 114.554 0.053 0.000 2.821 232 T HA -0.117 4.233 4.350 0.001 0.000 0.267 232 T C 2.103 176.771 174.700 -0.053 0.000 1.046 232 T CA 1.481 63.559 62.100 -0.036 0.000 1.139 232 T CB -0.541 68.407 68.868 0.134 0.000 0.871 232 T HN 0.101 nan 8.240 nan 0.000 0.454 233 V N 2.350 122.273 119.914 0.015 0.000 2.343 233 V HA -0.129 3.991 4.120 0.001 0.000 0.247 233 V C 2.547 178.668 176.094 0.045 0.000 1.051 233 V CA 1.634 63.973 62.300 0.064 0.000 1.036 233 V CB -0.506 31.353 31.823 0.060 0.000 0.654 233 V HN 0.534 nan 8.190 nan 0.000 0.451 234 N N -0.137 118.537 118.700 -0.044 0.000 2.331 234 N HA -0.175 4.565 4.740 0.001 0.000 0.180 234 N C 1.939 177.357 175.510 -0.153 0.000 1.019 234 N CA 1.220 54.231 53.050 -0.065 0.000 0.881 234 N CB -0.143 38.305 38.487 -0.065 0.000 0.972 234 N HN 0.667 nan 8.380 nan 0.000 0.435 235 Q N 0.735 120.363 119.800 -0.286 0.000 2.084 235 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 235 Q C 1.252 177.145 176.000 -0.178 0.000 0.978 235 Q CA 1.435 57.062 55.803 -0.294 0.000 0.844 235 Q CB -0.066 28.442 28.738 -0.383 0.000 0.898 235 Q HN 0.151 nan 8.270 nan 0.000 0.426 236 T N 0.579 115.044 114.554 -0.150 0.000 2.821 236 T HA -0.069 4.281 4.350 0.001 0.000 0.267 236 T C 2.036 176.532 174.700 -0.340 0.000 1.046 236 T CA 1.312 63.281 62.100 -0.218 0.000 1.139 236 T CB -0.162 68.593 68.868 -0.189 0.000 0.871 236 T HN 0.287 nan 8.240 nan 0.000 0.454 237 S N 1.067 116.655 115.700 -0.187 0.000 2.370 237 S HA -0.071 4.399 4.470 0.001 0.000 0.226 237 S C 2.149 176.666 174.600 -0.139 0.000 1.033 237 S CA 0.950 59.062 58.200 -0.148 0.000 1.011 237 S CB -0.192 63.069 63.200 0.102 0.000 0.852 237 S HN 0.425 nan 8.310 nan 0.000 0.457 238 R N 0.538 120.980 120.500 -0.097 0.000 2.081 238 R HA -0.013 4.327 4.340 0.001 0.000 0.235 238 R C 2.464 178.725 176.300 -0.065 0.000 1.131 238 R CA 1.226 57.289 56.100 -0.061 0.000 0.960 238 R CB -0.531 29.733 30.300 -0.060 0.000 0.856 238 R HN 0.385 nan 8.270 nan 0.000 0.436 239 L N 0.907 122.066 121.223 -0.108 0.000 2.056 239 L HA -0.147 4.193 4.340 0.001 0.000 0.207 239 L C 2.011 178.837 176.870 -0.074 0.000 1.078 239 L CA 1.385 56.170 54.840 -0.091 0.000 0.749 239 L CB -0.138 41.849 42.059 -0.120 0.000 0.901 239 L HN 0.161 nan 8.230 nan 0.000 0.433 240 L N -0.870 120.252 121.223 -0.168 0.000 2.093 240 L HA -0.200 4.140 4.340 0.001 0.000 0.208 240 L C 2.633 179.614 176.870 0.184 0.000 1.085 240 L CA 0.927 55.717 54.840 -0.082 0.000 0.755 240 L CB -0.456 41.240 42.059 -0.604 0.000 0.904 240 L HN 0.375 nan 8.230 nan 0.000 0.435 241 M N -0.779 118.880 119.600 0.097 0.000 2.200 241 M HA -0.161 4.320 4.480 0.001 0.000 0.265 241 M C 2.371 178.732 176.300 0.101 0.000 1.066 241 M CA 1.424 56.815 55.300 0.152 0.000 1.127 241 M CB -0.887 31.775 32.600 0.104 0.000 1.379 241 M HN 0.211 nan 8.290 nan 0.000 0.420 242 R N 0.399 120.942 120.500 0.071 0.000 2.096 242 R HA -0.106 4.235 4.340 0.001 0.000 0.235 242 R C 2.170 178.525 176.300 0.092 0.000 1.127 242 R CA 1.386 57.521 56.100 0.057 0.000 0.968 242 R CB 0.018 30.336 30.300 0.029 0.000 0.861 242 R HN 0.274 nan 8.270 nan 0.000 0.440 243 R N -0.355 120.236 120.500 0.151 0.000 2.148 243 R HA -0.060 4.280 4.340 0.001 0.000 0.227 243 R C 2.197 178.709 176.300 0.354 0.000 1.103 243 R CA 1.337 57.569 56.100 0.221 0.000 0.983 243 R CB -0.138 30.281 30.300 0.198 0.000 0.874 243 R HN 0.317 nan 8.270 nan 0.000 0.451 244 M N 0.127 119.891 119.600 0.273 0.000 2.349 244 M HA -0.029 4.452 4.480 0.001 0.000 0.266 244 M C 1.320 177.613 176.300 -0.011 0.000 1.076 244 M CA 1.205 56.468 55.300 -0.061 0.000 1.126 244 M CB 0.342 32.688 32.600 -0.423 0.000 1.392 244 M HN -0.084 nan 8.290 nan 0.000 0.440 245 R N 0.402 120.920 120.500 0.030 0.000 2.276 245 R HA 0.120 4.460 4.340 0.001 0.000 0.196 245 R C 0.055 176.374 176.300 0.032 0.000 0.961 245 R CA 0.496 56.607 56.100 0.018 0.000 1.024 245 R CB -0.013 30.298 30.300 0.019 0.000 0.940 245 R HN 0.396 nan 8.270 nan 0.000 0.480 246 R N 0.640 121.174 120.500 0.057 0.000 2.653 246 R HA 0.291 4.631 4.340 0.001 0.000 0.269 246 R C -2.603 173.736 176.300 0.065 0.000 1.603 246 R CA -1.511 54.618 56.100 0.049 0.000 1.671 246 R CB 1.271 31.594 30.300 0.038 0.000 1.300 246 R HN -0.072 nan 8.270 nan 0.000 0.668 247 P HA 0.042 nan 4.420 nan 0.000 0.271 247 P C 0.597 177.920 177.300 0.038 0.000 1.216 247 P CA 0.274 63.423 63.100 0.082 0.000 0.771 247 P CB 1.274 33.025 31.700 0.084 0.000 0.864 248 T N -1.878 112.688 114.554 0.020 0.000 3.154 248 T HA 0.278 4.629 4.350 0.001 0.000 0.258 248 T C 1.381 176.072 174.700 -0.015 0.000 0.899 248 T CA 0.586 62.687 62.100 0.001 0.000 0.908 248 T CB -0.586 68.279 68.868 -0.004 0.000 1.260 248 T HN 0.517 nan 8.240 nan 0.000 0.521 249 G N 1.948 110.729 108.800 -0.033 0.000 2.184 249 G HA2 -0.298 3.662 3.960 0.001 0.000 0.264 249 G HA3 -0.298 3.662 3.960 0.001 0.000 0.264 249 G C 0.053 174.921 174.900 -0.054 0.000 0.975 249 G CA 0.507 45.575 45.100 -0.053 0.000 0.642 249 G HN 0.889 nan 8.290 nan 0.000 0.536 250 K N 0.892 121.265 120.400 -0.045 0.000 2.419 250 K HA 0.469 4.790 4.320 0.001 0.000 0.282 250 K C 0.260 176.827 176.600 -0.055 0.000 1.056 250 K CA 0.078 56.340 56.287 -0.041 0.000 1.035 250 K CB 0.508 32.989 32.500 -0.032 0.000 0.921 250 K HN 0.259 nan 8.250 nan 0.000 0.472 251 V N 3.901 123.784 119.914 -0.052 0.000 2.715 251 V HA 0.440 4.560 4.120 0.001 0.000 0.310 251 V C -0.337 175.728 176.094 -0.048 0.000 1.054 251 V CA -0.879 61.385 62.300 -0.059 0.000 0.928 251 V CB 2.285 34.072 31.823 -0.061 0.000 1.007 251 V HN 0.831 nan 8.190 nan 0.000 0.437 252 T N 5.075 119.598 114.554 -0.052 0.000 2.809 252 T HA 0.544 4.894 4.350 0.001 0.000 0.296 252 T C -0.338 174.336 174.700 -0.043 0.000 1.015 252 T CA -0.256 61.818 62.100 -0.042 0.000 0.954 252 T CB 0.508 69.351 68.868 -0.041 0.000 0.950 252 T HN 0.337 nan 8.240 nan 0.000 0.450 253 L N 3.103 124.306 121.223 -0.034 0.000 2.349 253 L HA 0.579 4.919 4.340 0.001 0.000 0.275 253 L C 0.430 177.285 176.870 -0.026 0.000 1.115 253 L CA -0.407 54.414 54.840 -0.032 0.000 0.820 253 L CB 0.902 42.945 42.059 -0.027 0.000 1.135 253 L HN 0.530 nan 8.230 nan 0.000 0.445 254 E N 1.529 121.714 120.200 -0.026 0.000 2.336 254 E HA 0.609 4.959 4.350 0.001 0.000 0.267 254 E C -0.913 175.678 176.600 -0.015 0.000 0.906 254 E CA -0.672 55.718 56.400 -0.017 0.000 0.781 254 E CB 1.956 31.647 29.700 -0.016 0.000 1.261 254 E HN 0.581 nan 8.360 nan 0.000 0.436 255 A N 2.604 125.420 122.820 -0.008 0.000 2.477 255 A HA 0.205 4.526 4.320 0.001 0.000 0.246 255 A C 0.042 177.622 177.584 -0.006 0.000 1.078 255 A CA -0.065 51.968 52.037 -0.008 0.000 0.770 255 A CB 0.082 19.081 19.000 -0.002 0.000 1.011 255 A HN 0.649 nan 8.150 nan 0.000 0.494 256 D N 1.026 121.420 120.400 -0.011 0.000 2.371 256 D HA 0.310 4.950 4.640 0.001 0.000 0.242 256 D C -0.042 176.263 176.300 0.009 0.000 1.218 256 D CA -0.124 53.872 54.000 -0.006 0.000 0.945 256 D CB 0.882 41.672 40.800 -0.017 0.000 1.137 256 D HN 0.216 nan 8.370 nan 0.000 0.464 257 V N 2.524 122.453 119.914 0.025 0.000 2.530 257 V HA 0.197 4.317 4.120 0.001 0.000 0.282 257 V C 0.166 176.293 176.094 0.055 0.000 1.048 257 V CA -0.327 62.006 62.300 0.056 0.000 0.997 257 V CB 0.959 32.836 31.823 0.090 0.000 0.987 257 V HN 0.353 nan 8.190 nan 0.000 0.477 258 I N 6.142 126.747 120.570 0.059 0.000 2.410 258 I HA 0.433 4.603 4.170 0.001 0.000 0.286 258 I C -0.113 176.047 176.117 0.072 0.000 1.009 258 I CA -0.295 61.034 61.300 0.049 0.000 1.111 258 I CB 1.542 39.558 38.000 0.027 0.000 1.262 258 I HN 0.439 nan 8.210 nan 0.000 0.443 259 L N 7.647 128.918 121.223 0.081 0.000 2.399 259 L HA 0.541 4.881 4.340 0.001 0.000 0.265 259 L C -1.839 175.071 176.870 0.066 0.000 1.089 259 L CA -1.602 53.290 54.840 0.086 0.000 0.802 259 L CB 1.013 43.136 42.059 0.107 0.000 1.180 259 L HN 0.349 nan 8.230 nan 0.000 0.454 260 P HA 0.234 nan 4.420 nan 0.000 0.275 260 P C -0.933 176.410 177.300 0.073 0.000 1.266 260 P CA -0.204 62.929 63.100 0.055 0.000 0.793 260 P CB 0.846 32.572 31.700 0.043 0.000 1.074 261 I N -4.965 115.651 120.570 0.077 0.000 3.067 261 I HA 0.866 5.036 4.170 0.001 0.000 0.312 261 I C 0.148 176.348 176.117 0.139 0.000 1.073 261 I CA -0.825 60.539 61.300 0.106 0.000 1.016 261 I CB 1.648 39.694 38.000 0.077 0.000 1.227 261 I HN 0.702 nan 8.210 nan 0.000 0.456 262 G N 1.876 110.812 108.800 0.227 0.000 2.592 262 G HA2 0.039 3.999 3.960 0.001 0.000 0.684 262 G HA3 0.039 3.999 3.960 0.001 0.000 0.684 262 G C -0.380 174.697 174.900 0.294 0.000 1.291 262 G CA -0.395 44.872 45.100 0.278 0.000 0.891 262 G HN 1.240 nan 8.290 nan 0.000 0.544 263 T N -1.576 113.087 114.554 0.182 0.000 2.899 263 T HA 0.719 5.070 4.350 0.001 0.000 0.284 263 T C 0.371 175.014 174.700 -0.095 0.000 1.004 263 T CA -0.397 61.638 62.100 -0.109 0.000 1.043 263 T CB 1.572 70.355 68.868 -0.141 0.000 1.013 263 T HN 0.710 nan 8.240 nan 0.000 0.518 264 R N 1.467 121.864 120.500 -0.172 0.000 2.265 264 R HA 0.555 4.895 4.340 0.001 0.000 0.328 264 R C -0.017 176.210 176.300 -0.122 0.000 0.969 264 R CA -0.537 55.495 56.100 -0.114 0.000 0.832 264 R CB 1.411 31.640 30.300 -0.118 0.000 1.139 264 R HN 0.949 nan 8.270 nan 0.000 0.457 265 S N 0.957 116.609 115.700 -0.079 0.000 2.751 265 S HA 0.790 5.260 4.470 0.001 0.000 0.310 265 S C -0.123 174.445 174.600 -0.053 0.000 1.128 265 S CA -0.747 57.410 58.200 -0.071 0.000 0.931 265 S CB 1.699 64.868 63.200 -0.052 0.000 1.177 265 S HN 0.313 nan 8.310 nan 0.000 0.530 266 V N 0.000 119.886 119.914 -0.046 0.000 2.409 266 V HA 0.000 4.120 4.120 0.001 0.000 0.244 266 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 266 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556