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 3eve_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 0.000 176.637 176.600 0.061 0.000 0.988 6 K CA 0.000 56.317 56.287 0.051 0.000 0.838 6 K CB 0.000 32.526 32.500 0.043 0.000 1.064 7 T N 0.789 115.392 114.554 0.081 0.000 2.860 7 T HA 0.228 4.579 4.350 0.001 0.000 0.299 7 T C 1.463 176.218 174.700 0.093 0.000 1.045 7 T CA -0.316 61.836 62.100 0.088 0.000 1.071 7 T CB 0.947 69.882 68.868 0.113 0.000 0.985 7 T HN 0.018 nan 8.240 nan 0.000 0.537 8 L N 2.538 123.812 121.223 0.085 0.000 2.079 8 L HA 0.148 4.488 4.340 0.001 0.000 0.210 8 L C 2.578 179.521 176.870 0.122 0.000 1.081 8 L CA 2.415 57.308 54.840 0.089 0.000 0.752 8 L CB -1.346 40.756 42.059 0.072 0.000 0.896 8 L HN 1.012 nan 8.230 nan 0.000 0.433 9 G N -1.481 107.390 108.800 0.118 0.000 2.422 9 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 9 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 9 G C 1.455 176.305 174.900 -0.084 0.000 1.146 9 G CA 0.704 45.822 45.100 0.029 0.000 0.769 9 G HN 0.509 nan 8.290 nan 0.000 0.547 10 E N -0.107 120.138 120.200 0.075 0.000 2.106 10 E HA -0.069 4.282 4.350 0.001 0.000 0.192 10 E C 2.701 179.329 176.600 0.046 0.000 0.984 10 E CA 0.761 57.218 56.400 0.095 0.000 0.806 10 E CB -0.052 29.744 29.700 0.161 0.000 0.750 10 E HN 0.320 nan 8.360 nan 0.000 0.458 11 V N 0.563 120.517 119.914 0.068 0.000 2.358 11 V HA -0.227 3.894 4.120 0.001 0.000 0.246 11 V C 1.933 178.049 176.094 0.037 0.000 1.047 11 V CA 1.828 64.154 62.300 0.044 0.000 1.035 11 V CB -0.582 31.274 31.823 0.055 0.000 0.658 11 V HN 0.489 nan 8.190 nan 0.000 0.452 12 W N 1.833 123.075 121.300 -0.097 0.000 2.318 12 W HA -0.300 4.361 4.660 0.001 0.000 0.313 12 W C 2.468 178.920 176.519 -0.113 0.000 1.221 12 W CA 2.399 59.684 57.345 -0.099 0.000 1.266 12 W CB -0.223 29.190 29.460 -0.077 0.000 1.150 12 W HN 0.084 nan 8.180 nan 0.000 0.496 13 K N 0.917 121.099 120.400 -0.362 0.000 2.057 13 K HA -0.201 4.120 4.320 0.001 0.000 0.207 13 K C 2.331 178.673 176.600 -0.429 0.000 1.049 13 K CA 2.067 57.955 56.287 -0.663 0.000 0.931 13 K CB -0.705 31.644 32.500 -0.252 0.000 0.714 13 K HN 0.248 nan 8.250 nan 0.000 0.440 14 R N 0.556 120.914 120.500 -0.235 0.000 2.073 14 R HA -0.111 4.230 4.340 0.001 0.000 0.234 14 R C 1.840 178.019 176.300 -0.202 0.000 1.134 14 R CA 1.947 57.947 56.100 -0.166 0.000 0.952 14 R CB -0.131 30.115 30.300 -0.089 0.000 0.850 14 R HN 0.331 nan 8.270 nan 0.000 0.433 15 E N 0.400 120.462 120.200 -0.230 0.000 2.106 15 E HA -0.194 4.156 4.350 0.001 0.000 0.192 15 E C 2.008 178.425 176.600 -0.305 0.000 0.984 15 E CA 0.932 57.198 56.400 -0.223 0.000 0.806 15 E CB -0.132 29.458 29.700 -0.183 0.000 0.750 15 E HN 0.228 nan 8.360 nan 0.000 0.458 16 L N 1.968 122.901 121.223 -0.483 0.000 2.042 16 L HA -0.181 4.160 4.340 0.001 0.000 0.210 16 L C 1.572 178.285 176.870 -0.261 0.000 1.076 16 L CA 1.704 56.263 54.840 -0.469 0.000 0.749 16 L CB -0.394 41.209 42.059 -0.761 0.000 0.893 16 L HN 0.000 nan 8.230 nan 0.000 0.432 17 N N -0.475 118.065 118.700 -0.266 0.000 2.520 17 N HA -0.084 4.656 4.740 0.001 0.000 0.185 17 N C 1.654 177.070 175.510 -0.157 0.000 1.068 17 N CA 1.077 54.008 53.050 -0.199 0.000 0.911 17 N CB -0.146 38.237 38.487 -0.173 0.000 0.961 17 N HN 0.446 nan 8.380 nan 0.000 0.446 18 L N 0.186 121.321 121.223 -0.146 0.000 2.529 18 L HA 0.174 4.515 4.340 0.001 0.000 0.223 18 L C 0.570 177.388 176.870 -0.087 0.000 1.113 18 L CA -0.052 54.724 54.840 -0.108 0.000 0.861 18 L CB 0.008 42.007 42.059 -0.100 0.000 1.012 18 L HN -0.010 nan 8.230 nan 0.000 0.461 19 L N 1.286 122.458 121.223 -0.085 0.000 2.485 19 L HA -0.032 4.309 4.340 0.001 0.000 0.275 19 L C 0.288 177.157 176.870 -0.001 0.000 1.207 19 L CA -0.339 54.483 54.840 -0.032 0.000 0.855 19 L CB 0.077 42.151 42.059 0.024 0.000 1.114 19 L HN 0.198 nan 8.230 nan 0.000 0.485 20 D N 2.382 122.791 120.400 0.015 0.000 2.398 20 D HA 0.071 4.712 4.640 0.001 0.000 0.247 20 D C 0.719 177.062 176.300 0.071 0.000 1.227 20 D CA -0.568 53.444 54.000 0.020 0.000 0.980 20 D CB 0.681 41.489 40.800 0.013 0.000 1.106 20 D HN 0.191 nan 8.370 nan 0.000 0.493 21 K N 0.213 120.647 120.400 0.056 0.000 2.020 21 K HA -0.229 4.091 4.320 0.001 0.000 0.212 21 K C 1.986 178.669 176.600 0.137 0.000 1.050 21 K CA 1.508 57.853 56.287 0.096 0.000 0.929 21 K CB -0.530 32.002 32.500 0.053 0.000 0.714 21 K HN 0.595 nan 8.250 nan 0.000 0.443 22 R N 0.905 121.456 120.500 0.086 0.000 2.070 22 R HA -0.134 4.207 4.340 0.001 0.000 0.233 22 R C 2.203 178.554 176.300 0.085 0.000 1.137 22 R CA 1.305 57.449 56.100 0.073 0.000 0.945 22 R CB -0.006 30.320 30.300 0.044 0.000 0.845 22 R HN 0.137 nan 8.270 nan 0.000 0.430 23 Q N -0.059 119.793 119.800 0.087 0.000 2.096 23 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 23 Q C 1.874 177.958 176.000 0.141 0.000 0.982 23 Q CA 1.534 57.389 55.803 0.087 0.000 0.850 23 Q CB -0.453 28.316 28.738 0.053 0.000 0.901 23 Q HN 0.370 nan 8.270 nan 0.000 0.422 24 F N 1.840 121.821 119.950 0.051 0.000 2.102 24 F HA -0.191 4.336 4.527 0.001 0.000 0.298 24 F C 2.274 178.144 175.800 0.117 0.000 1.105 24 F CA 1.727 59.783 58.000 0.095 0.000 1.239 24 F CB -0.038 38.987 39.000 0.043 0.000 0.991 24 F HN 0.032 nan 8.300 nan 0.000 0.474 25 E N 0.640 120.863 120.200 0.038 0.000 2.051 25 E HA -0.180 4.171 4.350 0.001 0.000 0.192 25 E C 2.212 178.747 176.600 -0.109 0.000 0.991 25 E CA 1.821 58.184 56.400 -0.061 0.000 0.799 25 E CB -0.548 29.185 29.700 0.056 0.000 0.748 25 E HN 0.531 nan 8.360 nan 0.000 0.449 26 L N -0.553 120.651 121.223 -0.032 0.000 2.027 26 L HA -0.164 4.177 4.340 0.001 0.000 0.206 26 L C 2.356 179.203 176.870 -0.039 0.000 1.074 26 L CA 1.408 56.234 54.840 -0.024 0.000 0.745 26 L CB -0.641 41.429 42.059 0.019 0.000 0.898 26 L HN 0.263 nan 8.230 nan 0.000 0.433 27 Y N 2.016 122.231 120.300 -0.142 0.000 2.128 27 Y HA -0.348 4.203 4.550 0.001 0.000 0.284 27 Y C 2.658 178.449 175.900 -0.183 0.000 1.154 27 Y CA 2.148 60.166 58.100 -0.137 0.000 1.149 27 Y CB -0.375 38.017 38.460 -0.113 0.000 0.976 27 Y HN 0.180 nan 8.280 nan 0.000 0.505 28 K N -0.043 120.060 120.400 -0.494 0.000 2.218 28 K HA -0.181 4.140 4.320 0.001 0.000 0.205 28 K C 1.601 177.974 176.600 -0.379 0.000 1.046 28 K CA 2.046 58.012 56.287 -0.536 0.000 0.933 28 K CB -0.338 31.838 32.500 -0.540 0.000 0.728 28 K HN 0.328 nan 8.250 nan 0.000 0.454 29 R N 0.665 120.994 120.500 -0.284 0.000 2.472 29 R HA 0.129 4.470 4.340 0.001 0.000 0.279 29 R C -0.333 175.862 176.300 -0.176 0.000 0.953 29 R CA -0.145 55.835 56.100 -0.199 0.000 1.088 29 R CB 0.904 31.122 30.300 -0.136 0.000 1.197 29 R HN 0.046 nan 8.270 nan 0.000 0.536 30 T N 2.575 117.007 114.554 -0.203 0.000 2.793 30 T HA -0.030 4.320 4.350 0.001 0.000 0.289 30 T C 0.045 174.668 174.700 -0.128 0.000 0.956 30 T CA 0.530 62.550 62.100 -0.134 0.000 1.177 30 T CB 0.245 69.058 68.868 -0.091 0.000 0.897 30 T HN 0.284 nan 8.240 nan 0.000 0.533 31 D N 0.298 120.644 120.400 -0.090 0.000 3.012 31 D HA -0.169 4.472 4.640 0.001 0.000 0.222 31 D C 0.428 176.667 176.300 -0.101 0.000 1.167 31 D CA 0.962 54.914 54.000 -0.079 0.000 0.854 31 D CB -1.546 39.217 40.800 -0.063 0.000 1.107 31 D HN 0.786 nan 8.370 nan 0.000 0.421 32 I N -3.455 117.042 120.570 -0.121 0.000 2.918 32 I HA 0.533 4.704 4.170 0.001 0.000 0.316 32 I C 0.482 176.529 176.117 -0.116 0.000 1.001 32 I CA -1.000 60.218 61.300 -0.137 0.000 1.142 32 I CB 1.269 39.174 38.000 -0.159 0.000 1.356 32 I HN -0.276 nan 8.210 nan 0.000 0.524 33 V N 2.074 121.908 119.914 -0.133 0.000 2.617 33 V HA 0.457 4.578 4.120 0.001 0.000 0.298 33 V C -0.173 175.856 176.094 -0.108 0.000 1.048 33 V CA -0.369 61.863 62.300 -0.112 0.000 0.964 33 V CB 1.264 33.010 31.823 -0.129 0.000 1.004 33 V HN 0.868 nan 8.190 nan 0.000 0.466 34 E N 1.915 122.067 120.200 -0.079 0.000 2.321 34 E HA 0.547 4.898 4.350 0.001 0.000 0.278 34 E C -1.239 175.331 176.600 -0.050 0.000 0.902 34 E CA -0.692 55.668 56.400 -0.068 0.000 0.758 34 E CB 2.380 32.044 29.700 -0.061 0.000 1.213 34 E HN 0.607 nan 8.360 nan 0.000 0.426 35 V N 1.044 120.932 119.914 -0.043 0.000 2.649 35 V HA 0.360 4.480 4.120 0.001 0.000 0.292 35 V C 0.186 176.263 176.094 -0.028 0.000 1.055 35 V CA -0.683 61.599 62.300 -0.030 0.000 1.023 35 V CB 1.452 33.261 31.823 -0.023 0.000 0.992 35 V HN 0.712 nan 8.190 nan 0.000 0.480 36 D N 3.466 123.850 120.400 -0.027 0.000 2.336 36 D HA 0.196 4.836 4.640 0.001 0.000 0.249 36 D C 0.839 177.120 176.300 -0.033 0.000 1.213 36 D CA -0.224 53.759 54.000 -0.029 0.000 0.870 36 D CB 0.918 41.701 40.800 -0.028 0.000 1.076 36 D HN 0.542 nan 8.370 nan 0.000 0.483 37 R N 2.951 123.433 120.500 -0.031 0.000 2.317 37 R HA -0.010 4.330 4.340 0.001 0.000 0.208 37 R C 1.312 177.586 176.300 -0.044 0.000 0.914 37 R CA -0.172 55.908 56.100 -0.033 0.000 1.060 37 R CB 0.031 30.319 30.300 -0.020 0.000 1.015 37 R HN 0.626 nan 8.270 nan 0.000 0.498 38 D N 0.874 121.248 120.400 -0.043 0.000 2.137 38 D HA -0.179 4.462 4.640 0.001 0.000 0.189 38 D C 0.771 177.029 176.300 -0.069 0.000 0.998 38 D CA 1.968 55.941 54.000 -0.043 0.000 0.839 38 D CB 0.384 41.163 40.800 -0.035 0.000 0.962 38 D HN 0.053 nan 8.370 nan 0.000 0.446 39 T N 0.694 115.182 114.554 -0.109 0.000 2.746 39 T HA -0.088 4.263 4.350 0.001 0.000 0.267 39 T C 2.012 176.518 174.700 -0.322 0.000 1.039 39 T CA 1.729 63.701 62.100 -0.213 0.000 1.142 39 T CB -0.447 68.271 68.868 -0.250 0.000 0.866 39 T HN 0.336 nan 8.240 nan 0.000 0.444 40 A N 1.886 124.574 122.820 -0.221 0.000 1.883 40 A HA -0.161 4.159 4.320 0.001 0.000 0.217 40 A C 2.375 179.917 177.584 -0.071 0.000 1.186 40 A CA 1.620 53.560 52.037 -0.161 0.000 0.624 40 A CB -0.541 18.410 19.000 -0.082 0.000 0.822 40 A HN 0.433 nan 8.150 nan 0.000 0.444 41 R N -0.812 119.659 120.500 -0.048 0.000 2.096 41 R HA -0.087 4.254 4.340 0.001 0.000 0.235 41 R C 2.465 178.771 176.300 0.010 0.000 1.127 41 R CA 1.517 57.609 56.100 -0.013 0.000 0.968 41 R CB -0.275 30.018 30.300 -0.013 0.000 0.861 41 R HN 0.514 nan 8.270 nan 0.000 0.440 42 R N -0.598 119.908 120.500 0.011 0.000 2.075 42 R HA -0.083 4.257 4.340 0.001 0.000 0.232 42 R C 2.085 178.469 176.300 0.140 0.000 1.126 42 R CA 1.386 57.523 56.100 0.061 0.000 0.963 42 R CB -0.358 29.983 30.300 0.068 0.000 0.858 42 R HN 0.506 nan 8.270 nan 0.000 0.435 43 H N 0.413 119.472 119.070 -0.018 0.000 2.321 43 H HA -0.094 4.462 4.556 0.001 0.000 0.300 43 H C 2.276 177.585 175.328 -0.031 0.000 1.087 43 H CA 1.183 57.217 56.048 -0.024 0.000 1.319 43 H CB 0.014 29.761 29.762 -0.026 0.000 1.379 43 H HN 0.109 nan 8.280 nan 0.000 0.501 44 L N 0.281 121.568 121.223 0.106 0.000 2.046 44 L HA -0.157 4.184 4.340 0.001 0.000 0.208 44 L C 2.903 179.783 176.870 0.017 0.000 1.077 44 L CA 0.809 55.669 54.840 0.033 0.000 0.747 44 L CB -0.411 41.655 42.059 0.012 0.000 0.896 44 L HN 0.289 nan 8.230 nan 0.000 0.432 45 A N 0.481 123.316 122.820 0.023 0.000 2.070 45 A HA -0.184 4.137 4.320 0.001 0.000 0.220 45 A C 1.963 179.550 177.584 0.005 0.000 1.159 45 A CA 1.565 53.609 52.037 0.011 0.000 0.656 45 A CB -0.460 18.548 19.000 0.013 0.000 0.800 45 A HN 0.659 nan 8.150 nan 0.000 0.453 46 E N -1.571 118.634 120.200 0.008 0.000 2.463 46 E HA 0.366 4.717 4.350 0.001 0.000 0.193 46 E C 0.910 177.494 176.600 -0.027 0.000 1.041 46 E CA 0.359 56.753 56.400 -0.009 0.000 0.879 46 E CB -0.331 29.362 29.700 -0.012 0.000 0.997 46 E HN 0.703 nan 8.360 nan 0.000 0.478 47 G N 1.836 110.621 108.800 -0.025 0.000 2.143 47 G HA2 -0.311 3.650 3.960 0.001 0.000 0.249 47 G HA3 -0.311 3.650 3.960 0.001 0.000 0.249 47 G C -0.025 174.841 174.900 -0.056 0.000 0.981 47 G CA 0.169 45.246 45.100 -0.039 0.000 0.665 47 G HN 0.235 nan 8.290 nan 0.000 0.528 48 K N 0.214 120.577 120.400 -0.062 0.000 2.368 48 K HA 0.423 4.744 4.320 0.001 0.000 0.282 48 K C 1.412 177.968 176.600 -0.073 0.000 1.035 48 K CA 0.383 56.615 56.287 -0.092 0.000 0.973 48 K CB 1.561 33.960 32.500 -0.167 0.000 0.957 48 K HN 0.620 nan 8.250 nan 0.000 0.474 49 V N -1.166 118.692 119.914 -0.093 0.000 3.432 49 V HA 0.079 4.199 4.120 0.001 0.000 0.298 49 V C 0.239 176.269 176.094 -0.106 0.000 1.464 49 V CA 0.057 62.290 62.300 -0.112 0.000 1.046 49 V CB 0.201 31.933 31.823 -0.151 0.000 0.887 49 V HN 0.760 nan 8.190 nan 0.000 0.441 50 D N 0.456 120.809 120.400 -0.078 0.000 2.593 50 D HA 0.105 4.745 4.640 0.001 0.000 0.241 50 D C 1.161 177.452 176.300 -0.016 0.000 1.257 50 D CA 0.711 54.682 54.000 -0.049 0.000 0.828 50 D CB 0.100 40.871 40.800 -0.049 0.000 1.049 50 D HN 0.538 nan 8.370 nan 0.000 0.490 51 T N -4.906 109.654 114.554 0.009 0.000 3.054 51 T HA 0.393 4.744 4.350 0.001 0.000 0.255 51 T C 1.696 176.444 174.700 0.081 0.000 1.035 51 T CA 0.255 62.396 62.100 0.069 0.000 0.941 51 T CB 0.221 69.201 68.868 0.187 0.000 1.026 51 T HN 0.310 nan 8.240 nan 0.000 0.533 52 G N 1.747 110.574 108.800 0.046 0.000 2.162 52 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 52 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 52 G C 0.249 175.172 174.900 0.038 0.000 0.976 52 G CA 0.245 45.370 45.100 0.043 0.000 0.655 52 G HN 1.467 nan 8.290 nan 0.000 0.533 53 V N -1.472 118.464 119.914 0.036 0.000 3.051 53 V HA 0.776 4.896 4.120 0.001 0.000 0.306 53 V C 0.927 177.019 176.094 -0.005 0.000 1.083 53 V CA -0.298 62.008 62.300 0.010 0.000 1.104 53 V CB 1.159 32.974 31.823 -0.013 0.000 1.027 53 V HN 1.788 nan 8.190 nan 0.000 0.483 54 A N 2.902 125.730 122.820 0.014 0.000 2.354 54 A HA 0.548 4.868 4.320 0.001 0.000 0.269 54 A C 1.044 178.638 177.584 0.018 0.000 1.109 54 A CA -0.030 52.030 52.037 0.040 0.000 0.800 54 A CB 1.044 20.090 19.000 0.077 0.000 1.045 54 A HN 2.109 nan 8.150 nan 0.000 0.489 55 V N 0.465 120.396 119.914 0.027 0.000 3.217 55 V HA 0.218 4.338 4.120 0.001 0.000 0.264 55 V C 0.700 176.827 176.094 0.054 0.000 1.135 55 V CA 1.362 63.676 62.300 0.024 0.000 1.142 55 V CB -1.873 29.974 31.823 0.041 0.000 0.754 55 V HN 1.394 nan 8.190 nan 0.000 0.484 56 S N -1.196 114.553 115.700 0.081 0.000 2.636 56 S HA 0.478 4.949 4.470 0.001 0.000 0.268 56 S C 0.163 174.811 174.600 0.080 0.000 1.159 56 S CA -0.706 57.537 58.200 0.072 0.000 0.815 56 S CB 1.415 64.663 63.200 0.079 0.000 1.130 56 S HN 0.123 nan 8.310 nan 0.000 0.471 57 R N -0.001 120.538 120.500 0.065 0.000 2.280 57 R HA 0.086 4.426 4.340 0.001 0.000 0.207 57 R C 2.141 178.503 176.300 0.104 0.000 1.043 57 R CA 1.077 57.213 56.100 0.059 0.000 1.006 57 R CB -0.764 29.558 30.300 0.037 0.000 0.885 57 R HN 0.816 nan 8.270 nan 0.000 0.467 58 G N 0.072 108.970 108.800 0.162 0.000 2.432 58 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 58 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 58 G C 1.292 176.434 174.900 0.404 0.000 1.135 58 G CA 0.939 46.235 45.100 0.326 0.000 0.767 58 G HN 0.207 nan 8.290 nan 0.000 0.550 59 T N 1.669 116.381 114.554 0.263 0.000 2.684 59 T HA -0.066 4.284 4.350 0.001 0.000 0.267 59 T C 2.809 177.451 174.700 -0.096 0.000 1.036 59 T CA 1.622 63.806 62.100 0.140 0.000 1.148 59 T CB -0.364 68.610 68.868 0.176 0.000 0.863 59 T HN 0.375 nan 8.240 nan 0.000 0.436 60 A N 1.584 124.384 122.820 -0.034 0.000 1.969 60 A HA -0.092 4.228 4.320 0.001 0.000 0.218 60 A C 2.289 179.798 177.584 -0.125 0.000 1.169 60 A CA 1.209 53.195 52.037 -0.085 0.000 0.635 60 A CB -0.320 18.660 19.000 -0.034 0.000 0.810 60 A HN 0.357 nan 8.150 nan 0.000 0.445 61 K N -0.852 119.503 120.400 -0.075 0.000 2.026 61 K HA -0.119 4.201 4.320 0.001 0.000 0.208 61 K C 1.909 178.342 176.600 -0.278 0.000 1.048 61 K CA 1.386 57.588 56.287 -0.142 0.000 0.929 61 K CB -0.502 32.033 32.500 0.059 0.000 0.713 61 K HN 0.427 nan 8.250 nan 0.000 0.439 62 L N 1.730 122.736 121.223 -0.362 0.000 2.093 62 L HA -0.095 4.246 4.340 0.001 0.000 0.208 62 L C 2.499 179.073 176.870 -0.494 0.000 1.085 62 L CA 1.433 55.916 54.840 -0.595 0.000 0.755 62 L CB -0.435 40.975 42.059 -1.081 0.000 0.904 62 L HN 0.058 nan 8.230 nan 0.000 0.435 63 R N -1.559 118.504 120.500 -0.730 0.000 2.091 63 R HA -0.275 4.066 4.340 0.001 0.000 0.238 63 R C 2.259 178.466 176.300 -0.155 0.000 1.136 63 R CA 2.090 57.824 56.100 -0.610 0.000 0.959 63 R CB -0.777 29.230 30.300 -0.489 0.000 0.856 63 R HN 0.559 nan 8.270 nan 0.000 0.437 64 W N 0.501 121.613 121.300 -0.313 0.000 2.335 64 W HA -0.190 4.471 4.660 0.001 0.000 0.311 64 W C 1.585 178.016 176.519 -0.146 0.000 1.213 64 W CA 1.830 59.016 57.345 -0.265 0.000 1.274 64 W CB -0.507 28.710 29.460 -0.406 0.000 1.148 64 W HN 0.054 nan 8.180 nan 0.000 0.498 65 F N -1.580 118.430 119.950 0.100 0.000 2.113 65 F HA -0.247 4.281 4.527 0.001 0.000 0.297 65 F C 2.869 178.644 175.800 -0.042 0.000 1.103 65 F CA 1.857 59.894 58.000 0.061 0.000 1.248 65 F CB -1.146 37.878 39.000 0.040 0.000 0.999 65 F HN -0.004 nan 8.300 nan 0.000 0.475 66 H N 1.115 120.219 119.070 0.057 0.000 2.321 66 H HA -0.174 4.382 4.556 0.001 0.000 0.300 66 H C 2.010 177.302 175.328 -0.059 0.000 1.087 66 H CA 1.801 57.862 56.048 0.022 0.000 1.319 66 H CB -0.102 29.753 29.762 0.156 0.000 1.379 66 H HN 0.459 nan 8.280 nan 0.000 0.501 67 E N 1.043 121.141 120.200 -0.170 0.000 2.409 67 E HA -0.151 4.199 4.350 0.001 0.000 0.198 67 E C 1.403 177.796 176.600 -0.345 0.000 1.024 67 E CA 0.760 56.994 56.400 -0.277 0.000 0.861 67 E CB -0.136 29.455 29.700 -0.181 0.000 0.788 67 E HN 0.579 nan 8.360 nan 0.000 0.521 68 R N -0.302 119.948 120.500 -0.417 0.000 2.629 68 R HA 0.324 4.665 4.340 0.001 0.000 0.386 68 R C 0.859 176.829 176.300 -0.551 0.000 1.071 68 R CA 0.154 55.947 56.100 -0.510 0.000 1.104 68 R CB 0.263 30.142 30.300 -0.701 0.000 1.370 68 R HN 0.133 nan 8.270 nan 0.000 0.574 69 G N 1.207 109.779 108.800 -0.380 0.000 2.155 69 G HA2 -0.365 3.596 3.960 0.001 0.000 0.257 69 G HA3 -0.365 3.596 3.960 0.001 0.000 0.257 69 G C 0.318 175.074 174.900 -0.241 0.000 0.983 69 G CA 0.649 45.570 45.100 -0.298 0.000 0.676 69 G HN 0.559 nan 8.290 nan 0.000 0.528 70 Y N -1.185 119.059 120.300 -0.093 0.000 2.439 70 Y HA 0.334 4.884 4.550 0.001 0.000 0.292 70 Y C 1.579 177.390 175.900 -0.148 0.000 1.130 70 Y CA 1.139 59.193 58.100 -0.076 0.000 1.254 70 Y CB 0.591 39.082 38.460 0.051 0.000 1.000 70 Y HN 0.336 nan 8.280 nan 0.000 0.554 71 V N 0.643 120.580 119.914 0.038 0.000 2.817 71 V HA 0.270 4.391 4.120 0.001 0.000 0.303 71 V C -1.358 174.764 176.094 0.047 0.000 1.151 71 V CA -1.148 61.123 62.300 -0.047 0.000 0.929 71 V CB 1.862 33.624 31.823 -0.102 0.000 1.030 71 V HN -0.064 nan 8.190 nan 0.000 0.427 72 K N 5.991 126.390 120.400 -0.002 0.000 2.143 72 K HA 0.650 4.970 4.320 0.001 0.000 0.272 72 K C -1.071 175.555 176.600 0.044 0.000 1.001 72 K CA -0.490 55.837 56.287 0.066 0.000 0.915 72 K CB 1.623 34.123 32.500 -0.001 0.000 1.047 72 K HN 0.568 nan 8.250 nan 0.000 0.458 73 L N 3.543 124.801 121.223 0.058 0.000 2.295 73 L HA 0.355 4.696 4.340 0.001 0.000 0.281 73 L C -0.455 176.394 176.870 -0.035 0.000 1.018 73 L CA -0.273 54.530 54.840 -0.062 0.000 0.841 73 L CB 0.889 42.793 42.059 -0.258 0.000 1.218 73 L HN 0.612 nan 8.230 nan 0.000 0.424 74 E N 1.425 121.610 120.200 -0.025 0.000 2.367 74 E HA 0.623 4.974 4.350 0.001 0.000 0.273 74 E C 0.332 176.922 176.600 -0.016 0.000 0.903 74 E CA -0.433 55.956 56.400 -0.019 0.000 0.764 74 E CB 2.333 32.028 29.700 -0.008 0.000 1.252 74 E HN 0.574 nan 8.360 nan 0.000 0.446 75 G N 1.965 110.753 108.800 -0.019 0.000 2.634 75 G HA2 -0.381 3.579 3.960 0.001 0.000 0.309 75 G HA3 -0.381 3.579 3.960 0.001 0.000 0.309 75 G C -0.286 174.605 174.900 -0.014 0.000 1.265 75 G CA 0.187 45.278 45.100 -0.015 0.000 0.998 75 G HN 0.534 nan 8.290 nan 0.000 0.551 76 R N -0.094 120.409 120.500 0.004 0.000 2.288 76 R HA 0.446 4.786 4.340 0.001 0.000 0.330 76 R C -0.234 176.084 176.300 0.030 0.000 1.069 76 R CA -0.343 55.766 56.100 0.015 0.000 0.941 76 R CB 0.995 31.316 30.300 0.036 0.000 0.998 76 R HN 0.339 nan 8.270 nan 0.000 0.452 77 V N 5.842 125.764 119.914 0.014 0.000 2.472 77 V HA 0.417 4.537 4.120 0.001 0.000 0.290 77 V C 0.301 176.427 176.094 0.053 0.000 1.037 77 V CA -0.602 61.715 62.300 0.028 0.000 0.908 77 V CB 1.705 33.526 31.823 -0.004 0.000 0.985 77 V HN 0.636 nan 8.190 nan 0.000 0.454 78 I N 3.417 124.041 120.570 0.089 0.000 2.465 78 I HA 0.423 4.593 4.170 0.001 0.000 0.291 78 I C -1.130 175.037 176.117 0.084 0.000 1.014 78 I CA -0.372 61.000 61.300 0.119 0.000 1.093 78 I CB 2.148 40.247 38.000 0.165 0.000 1.267 78 I HN 0.558 nan 8.210 nan 0.000 0.431 79 D N 7.727 128.188 120.400 0.102 0.000 2.454 79 D HA 0.369 5.010 4.640 0.001 0.000 0.247 79 D C -0.855 175.489 176.300 0.075 0.000 1.129 79 D CA -0.281 53.788 54.000 0.114 0.000 0.877 79 D CB 0.911 41.806 40.800 0.157 0.000 1.082 79 D HN 0.293 nan 8.370 nan 0.000 0.537 80 L N 3.068 124.259 121.223 -0.053 0.000 2.319 80 L HA 0.500 4.841 4.340 0.001 0.000 0.280 80 L C 1.378 178.176 176.870 -0.120 0.000 1.099 80 L CA -0.492 54.263 54.840 -0.142 0.000 0.828 80 L CB 1.225 43.056 42.059 -0.381 0.000 1.150 80 L HN 0.737 nan 8.230 nan 0.000 0.442 81 G N 2.127 110.877 108.800 -0.084 0.000 2.341 81 G HA2 -0.261 3.700 3.960 0.001 0.000 0.278 81 G HA3 -0.261 3.700 3.960 0.001 0.000 0.278 81 G C 0.780 175.611 174.900 -0.114 0.000 1.111 81 G CA 0.080 45.111 45.100 -0.115 0.000 0.982 81 G HN 0.990 nan 8.290 nan 0.000 0.502 82 C N -0.983 118.296 119.300 -0.035 0.000 2.432 82 C HA 0.473 4.934 4.460 0.001 0.000 0.282 82 C C 2.723 177.686 174.990 -0.044 0.000 1.388 82 C CA 0.803 59.815 59.018 -0.009 0.000 1.777 82 C CB -1.226 26.593 27.740 0.131 0.000 1.882 82 C HN 2.494 nan 8.230 nan 0.000 0.520 83 G N 1.564 110.328 108.800 -0.060 0.000 2.611 83 G HA2 -0.363 3.598 3.960 0.001 0.000 0.301 83 G HA3 -0.363 3.598 3.960 0.001 0.000 0.301 83 G C 0.930 175.779 174.900 -0.086 0.000 1.233 83 G CA 0.787 45.849 45.100 -0.062 0.000 0.993 83 G HN 0.582 nan 8.290 nan 0.000 0.553 84 R N 1.577 122.046 120.500 -0.053 0.000 2.193 84 R HA 0.261 4.601 4.340 0.001 0.000 0.229 84 R C 2.101 178.390 176.300 -0.018 0.000 1.110 84 R CA 1.479 57.548 56.100 -0.051 0.000 0.988 84 R CB -0.288 30.018 30.300 0.009 0.000 0.871 84 R HN 2.066 nan 8.270 nan 0.000 0.458 85 G N -0.977 107.866 108.800 0.072 0.000 2.143 85 G HA2 -0.195 3.765 3.960 0.001 0.000 0.175 85 G HA3 -0.195 3.765 3.960 0.001 0.000 0.175 85 G C 0.795 175.964 174.900 0.449 0.000 1.004 85 G CA -0.073 45.189 45.100 0.270 0.000 0.671 85 G HN 0.437 nan 8.290 nan 0.000 0.512 86 G N -0.180 108.835 108.800 0.359 0.000 2.469 86 G HA2 -0.158 3.802 3.960 0.001 0.000 0.220 86 G HA3 -0.158 3.802 3.960 0.001 0.000 0.220 86 G C 1.425 176.671 174.900 0.577 0.000 1.136 86 G CA 1.767 47.127 45.100 0.433 0.000 0.759 86 G HN 0.465 nan 8.290 nan 0.000 0.562 87 W N -0.000 121.426 121.300 0.210 0.000 2.453 87 W HA 0.149 4.810 4.660 0.001 0.000 0.289 87 W C 2.704 179.329 176.519 0.176 0.000 1.215 87 W CA -0.305 57.157 57.345 0.194 0.000 1.297 87 W CB -1.223 28.324 29.460 0.145 0.000 1.113 87 W HN 0.178 nan 8.180 nan 0.000 0.551 88 C N -1.125 118.388 119.300 0.356 0.000 2.432 88 C HA -0.219 4.242 4.460 0.001 0.000 0.277 88 C C 2.477 177.485 174.990 0.029 0.000 1.249 88 C CA 0.836 59.910 59.018 0.094 0.000 1.725 88 C CB -1.535 26.180 27.740 -0.043 0.000 2.028 88 C HN 0.301 nan 8.230 nan 0.000 0.477 89 Y N -1.210 119.243 120.300 0.255 0.000 2.224 89 Y HA -0.227 4.324 4.550 0.001 0.000 0.289 89 Y C 2.517 178.510 175.900 0.155 0.000 1.146 89 Y CA 2.043 60.266 58.100 0.204 0.000 1.182 89 Y CB -0.573 38.033 38.460 0.243 0.000 0.983 89 Y HN 0.369 nan 8.280 nan 0.000 0.524 90 Y N 0.215 120.656 120.300 0.235 0.000 2.145 90 Y HA -0.255 4.296 4.550 0.001 0.000 0.286 90 Y C 2.393 178.293 175.900 0.002 0.000 1.145 90 Y CA 1.104 59.266 58.100 0.102 0.000 1.148 90 Y CB -0.689 37.801 38.460 0.050 0.000 0.981 90 Y HN 0.049 nan 8.280 nan 0.000 0.507 91 A N 0.402 123.192 122.820 -0.052 0.000 1.898 91 A HA -0.083 4.238 4.320 0.001 0.000 0.216 91 A C 2.407 179.880 177.584 -0.184 0.000 1.181 91 A CA 1.749 53.677 52.037 -0.182 0.000 0.620 91 A CB -1.495 17.469 19.000 -0.060 0.000 0.819 91 A HN 0.579 nan 8.150 nan 0.000 0.442 92 A N -0.339 122.418 122.820 -0.105 0.000 2.024 92 A HA 0.162 4.482 4.320 0.001 0.000 0.220 92 A C 2.240 179.771 177.584 -0.090 0.000 1.164 92 A CA 1.878 53.857 52.037 -0.096 0.000 0.643 92 A CB -0.684 18.276 19.000 -0.066 0.000 0.806 92 A HN 1.087 nan 8.150 nan 0.000 0.451 93 A N -1.350 121.405 122.820 -0.109 0.000 2.218 93 A HA 0.175 4.495 4.320 0.001 0.000 0.209 93 A C 0.738 178.230 177.584 -0.154 0.000 1.168 93 A CA 0.064 52.039 52.037 -0.103 0.000 0.804 93 A CB -0.009 18.944 19.000 -0.078 0.000 0.834 93 A HN 0.438 nan 8.150 nan 0.000 0.482 94 Q N 0.412 120.082 119.800 -0.216 0.000 2.279 94 Q HA 0.248 4.589 4.340 0.001 0.000 0.256 94 Q C 0.281 176.219 176.000 -0.103 0.000 0.937 94 Q CA -0.069 55.629 55.803 -0.175 0.000 0.933 94 Q CB 1.196 29.785 28.738 -0.249 0.000 1.189 94 Q HN 0.429 nan 8.270 nan 0.000 0.417 95 K N 1.718 122.079 120.400 -0.064 0.000 2.103 95 K HA -0.209 4.112 4.320 0.001 0.000 0.207 95 K C 1.028 177.600 176.600 -0.046 0.000 1.048 95 K CA 1.535 57.793 56.287 -0.049 0.000 0.930 95 K CB 0.291 32.771 32.500 -0.033 0.000 0.716 95 K HN 0.458 nan 8.250 nan 0.000 0.444 96 E N 0.352 120.529 120.200 -0.038 0.000 2.418 96 E HA -0.038 4.312 4.350 0.001 0.000 0.197 96 E C 0.048 176.622 176.600 -0.043 0.000 1.026 96 E CA 0.295 56.677 56.400 -0.031 0.000 0.862 96 E CB 0.132 29.826 29.700 -0.010 0.000 0.799 96 E HN -0.042 nan 8.360 nan 0.000 0.518 97 V N 1.467 121.342 119.914 -0.065 0.000 2.546 97 V HA 0.055 4.175 4.120 0.001 0.000 0.284 97 V C 1.189 177.242 176.094 -0.069 0.000 1.050 97 V CA 0.492 62.749 62.300 -0.072 0.000 0.981 97 V CB 1.657 33.419 31.823 -0.102 0.000 0.990 97 V HN 0.268 nan 8.190 nan 0.000 0.474 98 S N 2.353 118.016 115.700 -0.060 0.000 2.506 98 S HA 0.448 4.918 4.470 0.001 0.000 0.219 98 S C 0.642 175.196 174.600 -0.077 0.000 1.031 98 S CA 0.319 58.481 58.200 -0.062 0.000 0.911 98 S CB 0.709 63.883 63.200 -0.044 0.000 0.812 98 S HN 1.208 nan 8.310 nan 0.000 0.497 99 G N 0.138 108.891 108.800 -0.078 0.000 2.616 99 G HA2 0.519 4.479 3.960 0.001 0.000 0.294 99 G HA3 0.519 4.479 3.960 0.001 0.000 0.294 99 G C -2.017 172.823 174.900 -0.099 0.000 1.489 99 G CA -0.535 44.507 45.100 -0.097 0.000 0.836 99 G HN 0.372 nan 8.290 nan 0.000 0.527 100 V N 0.853 120.679 119.914 -0.147 0.000 2.577 100 V HA 0.558 4.678 4.120 0.001 0.000 0.303 100 V C -0.469 175.490 176.094 -0.226 0.000 1.042 100 V CA -0.972 61.230 62.300 -0.162 0.000 0.872 100 V CB 1.927 33.626 31.823 -0.207 0.000 0.998 100 V HN 0.698 nan 8.190 nan 0.000 0.423 101 K N 3.086 123.384 120.400 -0.170 0.000 2.394 101 K HA 0.676 4.997 4.320 0.001 0.000 0.260 101 K C 0.099 176.491 176.600 -0.347 0.000 0.967 101 K CA -0.355 55.757 56.287 -0.292 0.000 0.855 101 K CB 2.237 34.661 32.500 -0.127 0.000 1.101 101 K HN 0.890 nan 8.250 nan 0.000 0.433 102 G N 2.658 111.181 108.800 -0.461 0.000 2.379 102 G HA2 0.652 4.612 3.960 0.001 0.000 0.327 102 G HA3 0.652 4.612 3.960 0.001 0.000 0.327 102 G C -1.112 173.554 174.900 -0.390 0.000 1.145 102 G CA -0.428 44.546 45.100 -0.210 0.000 0.905 102 G HN 0.359 nan 8.290 nan 0.000 0.466 103 F N 0.220 120.193 119.950 0.038 0.000 2.540 103 F HA 0.761 5.288 4.527 0.001 0.000 0.317 103 F C 0.447 176.233 175.800 -0.023 0.000 1.104 103 F CA -0.677 57.332 58.000 0.016 0.000 0.913 103 F CB 3.163 42.148 39.000 -0.024 0.000 1.170 103 F HN 0.526 nan 8.300 nan 0.000 0.450 104 T N 2.178 116.821 114.554 0.149 0.000 2.830 104 T HA 0.389 4.740 4.350 0.001 0.000 0.322 104 T C 0.556 175.266 174.700 0.017 0.000 1.501 104 T CA -0.550 61.572 62.100 0.036 0.000 1.036 104 T CB 1.155 70.021 68.868 -0.003 0.000 1.379 104 T HN 0.564 nan 8.240 nan 0.000 0.493 105 L N 2.050 123.241 121.223 -0.052 0.000 1.994 105 L HA 0.179 4.520 4.340 0.001 0.000 0.208 105 L C 1.957 178.848 176.870 0.034 0.000 1.071 105 L CA 1.211 56.023 54.840 -0.047 0.000 0.745 105 L CB -0.704 41.215 42.059 -0.233 0.000 0.892 105 L HN 1.076 nan 8.230 nan 0.000 0.431 106 G N 1.655 110.489 108.800 0.055 0.000 2.386 106 G HA2 -0.294 3.666 3.960 0.001 0.000 0.295 106 G HA3 -0.294 3.666 3.960 0.001 0.000 0.295 106 G C 0.071 175.024 174.900 0.089 0.000 0.979 106 G CA 0.892 46.033 45.100 0.069 0.000 1.193 106 G HN 0.659 nan 8.290 nan 0.000 0.508 107 R N -1.300 119.295 120.500 0.158 0.000 2.712 107 R HA 0.518 4.858 4.340 0.001 0.000 0.272 107 R C -0.259 176.102 176.300 0.101 0.000 1.032 107 R CA -0.469 55.702 56.100 0.119 0.000 0.874 107 R CB 0.481 30.851 30.300 0.117 0.000 1.256 107 R HN 0.035 nan 8.270 nan 0.000 0.468 108 D N 0.455 120.867 120.400 0.020 0.000 2.692 108 D HA -0.233 4.407 4.640 0.001 0.000 0.233 108 D C 0.908 177.085 176.300 -0.204 0.000 1.172 108 D CA 2.076 56.041 54.000 -0.060 0.000 0.636 108 D CB -1.217 39.567 40.800 -0.028 0.000 1.028 108 D HN 1.115 nan 8.370 nan 0.000 0.419 109 G N -0.660 108.049 108.800 -0.151 0.000 2.234 109 G HA2 -0.289 3.672 3.960 0.001 0.000 0.235 109 G HA3 -0.289 3.672 3.960 0.001 0.000 0.235 109 G C 0.190 174.983 174.900 -0.179 0.000 0.997 109 G CA 0.071 45.063 45.100 -0.181 0.000 0.623 109 G HN 0.604 nan 8.290 nan 0.000 0.514 110 H N 1.922 120.990 119.070 -0.003 0.000 2.803 110 H HA 0.397 4.954 4.556 0.001 0.000 0.330 110 H C 0.589 175.907 175.328 -0.017 0.000 1.057 110 H CA 0.075 56.118 56.048 -0.008 0.000 1.458 110 H CB 0.684 30.444 29.762 -0.005 0.000 1.470 110 H HN 0.449 nan 8.280 nan 0.000 0.560 111 E N 2.471 122.730 120.200 0.098 0.000 2.529 111 E HA -0.008 4.343 4.350 0.001 0.000 0.259 111 E C 0.092 176.696 176.600 0.007 0.000 0.966 111 E CA 0.541 56.960 56.400 0.031 0.000 0.937 111 E CB 0.560 30.266 29.700 0.011 0.000 0.923 111 E HN 0.387 nan 8.360 nan 0.000 0.468 112 K N 3.775 124.161 120.400 -0.023 0.000 2.123 112 K HA 0.368 4.688 4.320 0.001 0.000 0.248 112 K C -2.373 174.145 176.600 -0.137 0.000 0.969 112 K CA -2.174 54.077 56.287 -0.060 0.000 0.882 112 K CB 0.864 33.339 32.500 -0.042 0.000 1.080 112 K HN 0.266 nan 8.250 nan 0.000 0.441 113 P HA -0.020 nan 4.420 nan 0.000 0.265 113 P C -0.732 176.368 177.300 -0.332 0.000 1.193 113 P CA 0.647 63.427 63.100 -0.533 0.000 0.765 113 P CB 0.464 31.546 31.700 -1.030 0.000 0.823 114 M N 3.310 122.783 119.600 -0.212 0.000 2.367 114 M HA 0.245 4.726 4.480 0.001 0.000 0.339 114 M C 0.531 176.875 176.300 0.074 0.000 1.177 114 M CA -0.534 54.737 55.300 -0.048 0.000 1.068 114 M CB 0.920 33.517 32.600 -0.006 0.000 1.602 114 M HN 0.292 nan 8.290 nan 0.000 0.457 115 N N 2.892 121.628 118.700 0.059 0.000 2.457 115 N HA 0.497 5.237 4.740 0.001 0.000 0.250 115 N C -1.265 174.247 175.510 0.003 0.000 0.982 115 N CA -0.543 52.582 53.050 0.125 0.000 0.941 115 N CB 0.842 39.366 38.487 0.062 0.000 1.120 115 N HN 0.514 nan 8.380 nan 0.000 0.505 116 V N -0.323 119.578 119.914 -0.022 0.000 3.160 116 V HA 0.543 4.664 4.120 0.001 0.000 0.310 116 V C -0.110 175.866 176.094 -0.196 0.000 1.181 116 V CA -1.010 61.167 62.300 -0.204 0.000 1.047 116 V CB 1.900 33.510 31.823 -0.354 0.000 1.068 116 V HN 0.540 nan 8.190 nan 0.000 0.441 117 Q N 1.429 121.075 119.800 -0.256 0.000 2.354 117 Q HA 0.359 4.699 4.340 0.001 0.000 0.372 117 Q C 0.287 176.330 176.000 0.072 0.000 0.923 117 Q CA -0.238 55.370 55.803 -0.324 0.000 1.123 117 Q CB 0.922 29.306 28.738 -0.589 0.000 1.298 117 Q HN 0.979 nan 8.270 nan 0.000 0.419 118 S N -0.406 115.371 115.700 0.127 0.000 2.600 118 S HA 0.222 4.692 4.470 0.001 0.000 0.265 118 S C 0.244 175.039 174.600 0.326 0.000 1.325 118 S CA -0.881 57.422 58.200 0.171 0.000 1.002 118 S CB 0.890 64.150 63.200 0.100 0.000 0.921 118 S HN 0.400 nan 8.310 nan 0.000 0.554 119 L N 2.067 123.418 121.223 0.214 0.000 2.706 119 L HA 0.331 4.671 4.340 0.001 0.000 0.282 119 L C 1.348 178.299 176.870 0.134 0.000 1.219 119 L CA 2.079 57.017 54.840 0.163 0.000 0.935 119 L CB -0.959 41.146 42.059 0.078 0.000 1.204 119 L HN 1.239 nan 8.230 nan 0.000 0.491 120 G N 4.346 113.167 108.800 0.036 0.000 2.143 120 G HA2 -0.309 3.652 3.960 0.001 0.000 0.249 120 G HA3 -0.309 3.652 3.960 0.001 0.000 0.249 120 G C 0.758 175.592 174.900 -0.109 0.000 0.981 120 G CA 0.617 45.658 45.100 -0.098 0.000 0.665 120 G HN 1.072 nan 8.290 nan 0.000 0.528 121 W N 1.834 123.187 121.300 0.089 0.000 2.331 121 W HA -0.199 4.462 4.660 0.002 0.000 0.291 121 W C 1.531 178.052 176.519 0.002 0.000 1.214 121 W CA 1.359 58.779 57.345 0.124 0.000 1.228 121 W CB -1.151 28.465 29.460 0.260 0.000 1.135 121 W HN 0.523 nan 8.180 nan 0.000 0.537 122 N N 2.952 120.945 118.700 -1.178 0.000 2.512 122 N HA -0.178 4.563 4.740 0.001 0.000 0.183 122 N C 1.510 176.727 175.510 -0.489 0.000 1.073 122 N CA 1.621 54.016 53.050 -1.093 0.000 0.911 122 N CB -1.112 36.578 38.487 -1.327 0.000 0.964 122 N HN 0.608 nan 8.380 nan 0.000 0.447 123 I N -2.804 117.546 120.570 -0.366 0.000 3.875 123 I HA 0.367 4.538 4.170 0.001 0.000 0.329 123 I C -0.116 175.848 176.117 -0.256 0.000 1.295 123 I CA -0.393 60.751 61.300 -0.259 0.000 1.129 123 I CB -0.009 37.867 38.000 -0.207 0.000 1.008 123 I HN -0.172 nan 8.210 nan 0.000 0.413 124 I N 1.503 121.887 120.570 -0.310 0.000 2.392 124 I HA 0.310 4.481 4.170 0.001 0.000 0.295 124 I C -0.318 175.526 176.117 -0.456 0.000 0.985 124 I CA -0.327 60.694 61.300 -0.465 0.000 1.221 124 I CB 1.835 39.382 38.000 -0.755 0.000 1.366 124 I HN -0.002 nan 8.210 nan 0.000 0.467 125 T N 6.304 120.581 114.554 -0.462 0.000 2.842 125 T HA 0.460 4.811 4.350 0.001 0.000 0.308 125 T C -0.418 174.046 174.700 -0.393 0.000 1.041 125 T CA -0.321 61.583 62.100 -0.327 0.000 0.964 125 T CB 0.134 68.875 68.868 -0.212 0.000 0.972 125 T HN 0.144 nan 8.240 nan 0.000 0.460 126 F N 2.586 122.444 119.950 -0.153 0.000 2.396 126 F HA 0.502 5.030 4.527 0.001 0.000 0.343 126 F C 0.840 176.545 175.800 -0.158 0.000 1.104 126 F CA -0.739 57.158 58.000 -0.172 0.000 1.161 126 F CB 1.130 40.077 39.000 -0.087 0.000 1.146 126 F HN 0.193 nan 8.300 nan 0.000 0.522 127 K N 3.752 124.169 120.400 0.027 0.000 2.613 127 K HA 0.184 4.504 4.320 0.001 0.000 0.248 127 K C -1.351 175.302 176.600 0.089 0.000 0.959 127 K CA -0.796 55.510 56.287 0.032 0.000 0.855 127 K CB 0.864 33.359 32.500 -0.008 0.000 1.143 127 K HN 0.677 nan 8.250 nan 0.000 0.437 128 D N 3.000 123.449 120.400 0.081 0.000 2.539 128 D HA 0.186 4.827 4.640 0.001 0.000 0.276 128 D C -0.554 175.796 176.300 0.083 0.000 1.206 128 D CA -0.304 53.737 54.000 0.068 0.000 1.081 128 D CB 0.486 41.307 40.800 0.035 0.000 1.142 128 D HN 0.582 nan 8.370 nan 0.000 0.595 129 K N -1.497 118.943 120.400 0.067 0.000 3.035 129 K HA -0.121 4.199 4.320 0.001 0.000 0.262 129 K C -0.750 175.897 176.600 0.077 0.000 1.024 129 K CA 0.781 57.108 56.287 0.067 0.000 0.748 129 K CB -1.968 30.570 32.500 0.063 0.000 1.247 129 K HN 0.514 nan 8.250 nan 0.000 0.482 130 T N 0.719 115.324 114.554 0.084 0.000 2.840 130 T HA 0.122 4.473 4.350 0.001 0.000 0.287 130 T C -0.889 173.833 174.700 0.037 0.000 0.991 130 T CA -0.773 61.384 62.100 0.095 0.000 0.964 130 T CB 1.632 70.624 68.868 0.206 0.000 0.954 130 T HN 0.113 nan 8.240 nan 0.000 0.438 131 D N 3.126 123.538 120.400 0.019 0.000 2.380 131 D HA 0.132 4.772 4.640 0.001 0.000 0.230 131 D C 1.366 177.640 176.300 -0.043 0.000 1.154 131 D CA -1.068 52.926 54.000 -0.011 0.000 0.859 131 D CB 0.601 41.423 40.800 0.037 0.000 1.045 131 D HN 0.467 nan 8.370 nan 0.000 0.495 132 I N 1.950 122.432 120.570 -0.146 0.000 2.850 132 I HA -0.138 4.033 4.170 0.001 0.000 0.266 132 I C 1.408 177.450 176.117 -0.126 0.000 1.257 132 I CA 1.088 62.273 61.300 -0.191 0.000 1.465 132 I CB -0.575 37.235 38.000 -0.317 0.000 1.091 132 I HN 0.359 nan 8.210 nan 0.000 0.467 133 H N 1.644 120.725 119.070 0.019 0.000 2.495 133 H HA 0.170 4.726 4.556 0.001 0.000 0.287 133 H C 1.494 176.852 175.328 0.051 0.000 1.033 133 H CA 1.078 57.151 56.048 0.042 0.000 1.307 133 H CB 0.027 29.798 29.762 0.014 0.000 1.401 133 H HN 0.493 nan 8.280 nan 0.000 0.555 134 R N 0.146 120.724 120.500 0.130 0.000 2.397 134 R HA 0.110 4.450 4.340 0.001 0.000 0.241 134 R C -0.051 176.277 176.300 0.046 0.000 0.914 134 R CA -0.365 55.782 56.100 0.078 0.000 1.071 134 R CB 0.559 30.896 30.300 0.061 0.000 1.116 134 R HN -0.055 nan 8.270 nan 0.000 0.524 135 L N 2.139 123.398 121.223 0.059 0.000 2.367 135 L HA 0.142 4.483 4.340 0.001 0.000 0.275 135 L C 0.025 176.897 176.870 0.004 0.000 1.129 135 L CA -0.276 54.582 54.840 0.029 0.000 0.839 135 L CB 0.824 42.875 42.059 -0.013 0.000 1.133 135 L HN -0.117 nan 8.230 nan 0.000 0.453 136 E N 6.724 126.865 120.200 -0.099 0.000 2.366 136 E HA 0.221 4.572 4.350 0.001 0.000 0.266 136 E C -2.325 173.959 176.600 -0.526 0.000 1.015 136 E CA -1.588 54.675 56.400 -0.229 0.000 0.906 136 E CB 0.415 30.021 29.700 -0.157 0.000 0.979 136 E HN 0.429 nan 8.360 nan 0.000 0.443 137 P HA -0.001 nan 4.420 nan 0.000 0.266 137 P C -1.176 175.592 177.300 -0.887 0.000 1.195 137 P CA -0.101 61.950 63.100 -1.748 0.000 0.768 137 P CB 0.633 31.480 31.700 -1.421 0.000 0.838 138 V N -0.626 118.858 119.914 -0.716 0.000 2.876 138 V HA 0.593 4.713 4.120 0.001 0.000 0.312 138 V C -0.240 175.841 176.094 -0.021 0.000 1.085 138 V CA -1.593 60.597 62.300 -0.182 0.000 0.945 138 V CB 1.979 33.815 31.823 0.021 0.000 1.017 138 V HN 0.197 nan 8.190 nan 0.000 0.428 139 K N 2.456 122.856 120.400 0.000 0.000 2.448 139 K HA 0.556 4.877 4.320 0.001 0.000 0.278 139 K C -0.304 176.353 176.600 0.096 0.000 1.009 139 K CA 0.758 57.070 56.287 0.042 0.000 0.995 139 K CB -0.054 32.458 32.500 0.021 0.000 0.917 139 K HN 1.389 nan 8.250 nan 0.000 0.481 140 C N 1.403 120.770 119.300 0.113 0.000 3.332 140 C HA 0.566 5.026 4.460 0.001 0.000 0.329 140 C C 0.085 175.129 174.990 0.091 0.000 1.434 140 C CA -0.682 58.404 59.018 0.115 0.000 1.314 140 C CB 1.105 28.945 27.740 0.166 0.000 1.664 140 C HN 0.826 nan 8.230 nan 0.000 0.457 141 D N 0.019 120.463 120.400 0.073 0.000 2.379 141 D HA 0.164 4.804 4.640 0.001 0.000 0.218 141 D C 0.089 176.426 176.300 0.061 0.000 1.006 141 D CA 1.149 55.183 54.000 0.058 0.000 0.893 141 D CB 0.609 41.430 40.800 0.034 0.000 1.019 141 D HN 0.724 nan 8.370 nan 0.000 0.503 142 T N 1.556 116.147 114.554 0.063 0.000 2.847 142 T HA 0.408 4.758 4.350 0.001 0.000 0.291 142 T C -0.802 173.952 174.700 0.090 0.000 0.998 142 T CA -0.522 61.614 62.100 0.060 0.000 0.967 142 T CB 2.032 70.914 68.868 0.023 0.000 0.954 142 T HN -0.133 nan 8.240 nan 0.000 0.441 143 L N 5.467 126.763 121.223 0.122 0.000 2.287 143 L HA 0.675 5.016 4.340 0.001 0.000 0.287 143 L C -1.352 175.603 176.870 0.141 0.000 1.022 143 L CA -0.451 54.458 54.840 0.115 0.000 0.814 143 L CB 0.469 42.594 42.059 0.110 0.000 1.217 143 L HN 0.580 nan 8.230 nan 0.000 0.420 144 L N 5.026 126.335 121.223 0.143 0.000 2.346 144 L HA 0.697 5.038 4.340 0.001 0.000 0.274 144 L C -0.928 176.068 176.870 0.211 0.000 1.007 144 L CA -0.726 54.289 54.840 0.291 0.000 0.818 144 L CB 2.017 44.342 42.059 0.444 0.000 1.284 144 L HN 0.700 nan 8.230 nan 0.000 0.424 145 C N 1.492 120.963 119.300 0.285 0.000 2.716 145 C HA 0.377 4.837 4.460 0.001 0.000 0.366 145 C C -0.863 174.148 174.990 0.035 0.000 1.073 145 C CA -0.487 58.562 59.018 0.051 0.000 1.260 145 C CB 1.198 28.916 27.740 -0.037 0.000 1.755 145 C HN 0.904 nan 8.230 nan 0.000 0.475 146 D N 4.744 125.006 120.400 -0.231 0.000 3.010 146 D HA 0.440 5.080 4.640 0.001 0.000 0.347 146 D C -0.241 175.943 176.300 -0.193 0.000 1.340 146 D CA 0.075 53.887 54.000 -0.313 0.000 0.858 146 D CB -0.052 40.164 40.800 -0.974 0.000 1.111 146 D HN 0.628 nan 8.370 nan 0.000 0.482 147 I N 0.101 120.597 120.570 -0.123 0.000 2.412 147 I HA 0.696 4.867 4.170 0.001 0.000 0.296 147 I C 0.463 176.547 176.117 -0.054 0.000 0.987 147 I CA -0.652 60.592 61.300 -0.094 0.000 1.180 147 I CB 2.228 40.165 38.000 -0.105 0.000 1.340 147 I HN 0.206 nan 8.210 nan 0.000 0.455 148 G N 4.298 113.082 108.800 -0.027 0.000 1.853 148 G HA2 0.145 4.106 3.960 0.001 0.000 0.225 148 G HA3 0.145 4.106 3.960 0.001 0.000 0.225 148 G C -1.451 173.463 174.900 0.024 0.000 1.960 148 G CA -0.766 44.331 45.100 -0.004 0.000 0.909 148 G HN 0.502 nan 8.290 nan 0.000 0.599 149 E N 1.577 121.800 120.200 0.038 0.000 2.167 149 E HA 0.617 4.968 4.350 0.001 0.000 0.284 149 E C 0.850 177.491 176.600 0.068 0.000 1.016 149 E CA -0.128 56.306 56.400 0.057 0.000 0.817 149 E CB 0.798 30.536 29.700 0.062 0.000 1.080 149 E HN 0.370 nan 8.360 nan 0.000 0.397 150 S N 2.465 118.218 115.700 0.087 0.000 2.566 150 S HA 0.264 4.734 4.470 0.001 0.000 0.280 150 S C -0.217 174.436 174.600 0.088 0.000 1.343 150 S CA -0.189 58.078 58.200 0.112 0.000 1.036 150 S CB 0.661 63.944 63.200 0.138 0.000 0.866 150 S HN 0.487 nan 8.310 nan 0.000 0.526 151 S N 0.072 115.829 115.700 0.095 0.000 2.536 151 S HA 0.352 4.822 4.470 0.001 0.000 0.271 151 S C 0.861 175.495 174.600 0.056 0.000 1.134 151 S CA -0.280 57.957 58.200 0.062 0.000 0.897 151 S CB 1.249 64.481 63.200 0.053 0.000 1.094 151 S HN 0.740 nan 8.310 nan 0.000 0.473 152 S N 2.432 118.141 115.700 0.014 0.000 2.469 152 S HA 0.014 4.485 4.470 0.001 0.000 0.238 152 S C 0.911 175.510 174.600 -0.002 0.000 0.998 152 S CA 0.854 59.043 58.200 -0.018 0.000 0.957 152 S CB -0.281 62.887 63.200 -0.054 0.000 0.764 152 S HN 0.757 nan 8.310 nan 0.000 0.514 153 S N 1.556 117.270 115.700 0.023 0.000 2.452 153 S HA 0.409 4.880 4.470 0.001 0.000 0.284 153 S C 1.250 175.898 174.600 0.079 0.000 1.171 153 S CA -0.171 58.049 58.200 0.034 0.000 1.064 153 S CB 1.080 64.293 63.200 0.021 0.000 0.967 153 S HN 0.519 nan 8.310 nan 0.000 0.484 154 S N 4.699 120.465 115.700 0.109 0.000 2.383 154 S HA -0.097 4.374 4.470 0.001 0.000 0.227 154 S C 1.743 176.409 174.600 0.110 0.000 1.026 154 S CA 1.255 59.576 58.200 0.201 0.000 0.981 154 S CB -0.730 62.634 63.200 0.273 0.000 0.818 154 S HN 0.578 nan 8.310 nan 0.000 0.472 155 V N 2.347 122.300 119.914 0.065 0.000 2.287 155 V HA -0.184 3.937 4.120 0.001 0.000 0.248 155 V C 2.898 179.000 176.094 0.013 0.000 1.053 155 V CA 2.375 64.692 62.300 0.028 0.000 1.027 155 V CB -1.514 30.321 31.823 0.019 0.000 0.646 155 V HN 0.609 nan 8.190 nan 0.000 0.447 156 T N -0.590 113.978 114.554 0.022 0.000 2.777 156 T HA -0.163 4.188 4.350 0.001 0.000 0.266 156 T C 1.796 176.504 174.700 0.013 0.000 1.040 156 T CA 1.429 63.538 62.100 0.014 0.000 1.141 156 T CB -0.224 68.656 68.868 0.020 0.000 0.868 156 T HN 0.586 nan 8.240 nan 0.000 0.444 157 E N 0.582 120.803 120.200 0.035 0.000 2.110 157 E HA -0.068 4.283 4.350 0.001 0.000 0.193 157 E C 2.556 179.125 176.600 -0.052 0.000 0.988 157 E CA 0.915 57.330 56.400 0.024 0.000 0.804 157 E CB -0.341 29.418 29.700 0.098 0.000 0.745 157 E HN 0.548 nan 8.360 nan 0.000 0.458 158 G N 1.663 110.419 108.800 -0.074 0.000 2.421 158 G HA2 -0.285 3.676 3.960 0.001 0.000 0.216 158 G HA3 -0.285 3.676 3.960 0.001 0.000 0.216 158 G C 1.336 176.189 174.900 -0.079 0.000 1.171 158 G CA 0.669 45.699 45.100 -0.116 0.000 0.775 158 G HN 0.226 nan 8.290 nan 0.000 0.543 159 E N 0.290 120.460 120.200 -0.050 0.000 2.058 159 E HA -0.124 4.227 4.350 0.001 0.000 0.194 159 E C 2.750 179.321 176.600 -0.048 0.000 0.997 159 E CA 0.783 57.156 56.400 -0.045 0.000 0.801 159 E CB -0.147 29.533 29.700 -0.033 0.000 0.746 159 E HN 0.340 nan 8.360 nan 0.000 0.450 160 R N 0.229 120.708 120.500 -0.035 0.000 2.096 160 R HA -0.077 4.264 4.340 0.001 0.000 0.235 160 R C 2.449 178.733 176.300 -0.027 0.000 1.127 160 R CA 1.628 57.713 56.100 -0.024 0.000 0.968 160 R CB -0.326 29.973 30.300 -0.001 0.000 0.861 160 R HN 0.132 nan 8.270 nan 0.000 0.440 161 T N 0.832 115.356 114.554 -0.050 0.000 2.737 161 T HA -0.100 4.250 4.350 0.001 0.000 0.265 161 T C 2.056 176.720 174.700 -0.061 0.000 1.038 161 T CA 1.551 63.612 62.100 -0.065 0.000 1.144 161 T CB -0.235 68.564 68.868 -0.114 0.000 0.866 161 T HN 0.244 nan 8.240 nan 0.000 0.434 162 V N 0.809 120.682 119.914 -0.068 0.000 2.490 162 V HA -0.049 4.071 4.120 0.001 0.000 0.250 162 V C 2.378 178.448 176.094 -0.041 0.000 1.061 162 V CA 1.593 63.858 62.300 -0.059 0.000 1.064 162 V CB -0.843 30.944 31.823 -0.061 0.000 0.670 162 V HN 0.280 nan 8.190 nan 0.000 0.461 163 R N 0.093 120.565 120.500 -0.045 0.000 2.075 163 R HA -0.052 4.288 4.340 0.001 0.000 0.232 163 R C 2.245 178.568 176.300 0.037 0.000 1.126 163 R CA 1.737 57.801 56.100 -0.061 0.000 0.963 163 R CB -0.303 29.906 30.300 -0.152 0.000 0.858 163 R HN 0.491 nan 8.270 nan 0.000 0.435 164 V N 1.475 121.435 119.914 0.076 0.000 2.295 164 V HA -0.250 3.871 4.120 0.001 0.000 0.246 164 V C 2.363 178.491 176.094 0.057 0.000 1.049 164 V CA 1.656 64.028 62.300 0.119 0.000 1.024 164 V CB -0.357 31.494 31.823 0.046 0.000 0.648 164 V HN 0.343 nan 8.190 nan 0.000 0.447 165 L N -0.039 121.189 121.223 0.009 0.000 2.083 165 L HA -0.196 4.145 4.340 0.001 0.000 0.209 165 L C 2.477 179.359 176.870 0.019 0.000 1.083 165 L CA 1.907 56.740 54.840 -0.011 0.000 0.752 165 L CB -0.747 41.276 42.059 -0.061 0.000 0.899 165 L HN 0.470 nan 8.230 nan 0.000 0.433 166 D N -0.261 120.155 120.400 0.028 0.000 2.117 166 D HA -0.174 4.466 4.640 0.001 0.000 0.197 166 D C 1.861 178.215 176.300 0.090 0.000 0.987 166 D CA 1.835 55.860 54.000 0.042 0.000 0.829 166 D CB 0.295 41.106 40.800 0.017 0.000 0.961 166 D HN 0.243 nan 8.370 nan 0.000 0.460 167 T N 0.146 114.782 114.554 0.137 0.000 2.812 167 T HA -0.072 4.278 4.350 0.001 0.000 0.264 167 T C 2.139 176.983 174.700 0.241 0.000 1.042 167 T CA 0.692 62.922 62.100 0.217 0.000 1.140 167 T CB -0.179 68.875 68.868 0.311 0.000 0.870 167 T HN -0.011 nan 8.240 nan 0.000 0.445 168 V N 1.597 121.587 119.914 0.126 0.000 2.392 168 V HA -0.188 3.932 4.120 0.001 0.000 0.249 168 V C 2.496 178.645 176.094 0.091 0.000 1.059 168 V CA 1.871 64.219 62.300 0.080 0.000 1.051 168 V CB -0.556 31.262 31.823 -0.008 0.000 0.658 168 V HN 0.578 nan 8.190 nan 0.000 0.455 169 E N 0.146 120.389 120.200 0.073 0.000 2.160 169 E HA -0.260 4.091 4.350 0.001 0.000 0.195 169 E C 2.215 178.864 176.600 0.081 0.000 0.991 169 E CA 1.255 57.696 56.400 0.068 0.000 0.810 169 E CB -0.023 29.758 29.700 0.135 0.000 0.742 169 E HN 0.604 nan 8.360 nan 0.000 0.466 170 K N -0.414 120.054 120.400 0.114 0.000 2.057 170 K HA -0.170 4.150 4.320 0.001 0.000 0.207 170 K C 1.795 178.369 176.600 -0.044 0.000 1.049 170 K CA 1.653 57.957 56.287 0.027 0.000 0.931 170 K CB -0.205 32.285 32.500 -0.016 0.000 0.714 170 K HN 0.274 nan 8.250 nan 0.000 0.440 171 W N 1.237 122.486 121.300 -0.085 0.000 2.409 171 W HA 0.024 4.684 4.660 0.001 0.000 0.299 171 W C 1.834 178.260 176.519 -0.155 0.000 1.203 171 W CA 0.406 57.692 57.345 -0.097 0.000 1.298 171 W CB -0.505 28.902 29.460 -0.088 0.000 1.127 171 W HN -0.063 nan 8.180 nan 0.000 0.528 172 L N 0.110 121.281 121.223 -0.086 0.000 2.131 172 L HA -0.150 4.190 4.340 0.001 0.000 0.210 172 L C 2.518 179.190 176.870 -0.329 0.000 1.092 172 L CA 1.162 55.724 54.840 -0.463 0.000 0.759 172 L CB -1.217 40.097 42.059 -1.241 0.000 0.903 172 L HN -0.007 nan 8.230 nan 0.000 0.435 173 A N -0.986 121.790 122.820 -0.075 0.000 2.070 173 A HA -0.196 4.125 4.320 0.001 0.000 0.220 173 A C 2.280 179.918 177.584 0.090 0.000 1.159 173 A CA 1.440 53.577 52.037 0.168 0.000 0.656 173 A CB -0.961 18.134 19.000 0.159 0.000 0.800 173 A HN 0.555 nan 8.150 nan 0.000 0.453 174 C N -1.252 118.057 119.300 0.015 0.000 2.456 174 C HA 0.396 4.856 4.460 0.001 0.000 0.279 174 C C 1.512 176.528 174.990 0.044 0.000 1.427 174 C CA 0.555 59.575 59.018 0.004 0.000 1.778 174 C CB -1.582 26.134 27.740 -0.040 0.000 1.842 174 C HN 1.202 nan 8.230 nan 0.000 0.531 175 G N 0.624 109.466 108.800 0.070 0.000 3.055 175 G HA2 0.155 4.115 3.960 0.001 0.000 0.654 175 G HA3 0.155 4.115 3.960 0.001 0.000 0.654 175 G C -0.735 174.216 174.900 0.085 0.000 1.134 175 G CA -0.043 45.114 45.100 0.096 0.000 1.049 175 G HN 1.157 nan 8.290 nan 0.000 0.458 176 V N -0.506 119.466 119.914 0.097 0.000 2.823 176 V HA 0.844 4.965 4.120 0.001 0.000 0.312 176 V C 0.527 176.702 176.094 0.135 0.000 1.072 176 V CA -0.330 62.036 62.300 0.109 0.000 0.937 176 V CB 2.249 34.143 31.823 0.118 0.000 1.013 176 V HN 0.337 nan 8.190 nan 0.000 0.430 177 D N 1.767 122.224 120.400 0.094 0.000 2.162 177 D HA 0.081 4.722 4.640 0.001 0.000 0.205 177 D C 0.197 176.502 176.300 0.008 0.000 0.964 177 D CA 1.314 55.349 54.000 0.059 0.000 0.847 177 D CB 0.226 41.043 40.800 0.028 0.000 0.988 177 D HN 0.729 nan 8.370 nan 0.000 0.480 178 N N 0.117 118.820 118.700 0.006 0.000 2.240 178 N HA 0.453 5.193 4.740 0.001 0.000 0.302 178 N C -0.800 174.706 175.510 -0.007 0.000 1.106 178 N CA -0.499 52.482 53.050 -0.116 0.000 0.778 178 N CB 2.488 40.924 38.487 -0.084 0.000 1.431 178 N HN -0.044 nan 8.380 nan 0.000 0.479 179 F N -1.669 118.224 119.950 -0.095 0.000 2.678 179 F HA 0.637 5.164 4.527 -0.000 0.000 0.308 179 F C -1.200 174.517 175.800 -0.139 0.000 1.118 179 F CA -1.242 56.693 58.000 -0.108 0.000 0.959 179 F CB 1.045 39.954 39.000 -0.151 0.000 1.305 179 F HN 0.458 nan 8.300 nan 0.000 0.443 180 C N 3.390 122.815 119.300 0.208 0.000 2.789 180 C HA 0.829 5.289 4.460 0.001 0.000 0.367 180 C C -1.664 173.540 174.990 0.357 0.000 1.062 180 C CA -0.364 58.728 59.018 0.124 0.000 1.297 180 C CB 0.204 27.885 27.740 -0.098 0.000 1.794 180 C HN 0.844 nan 8.230 nan 0.000 0.474 181 V N 6.220 126.356 119.914 0.371 0.000 2.531 181 V HA 0.443 4.564 4.120 0.001 0.000 0.301 181 V C 0.081 176.303 176.094 0.212 0.000 1.034 181 V CA -0.665 61.829 62.300 0.323 0.000 0.865 181 V CB 1.801 33.764 31.823 0.234 0.000 0.995 181 V HN 0.816 nan 8.190 nan 0.000 0.424 182 K N 3.276 123.710 120.400 0.056 0.000 2.412 182 K HA 0.389 4.710 4.320 0.001 0.000 0.281 182 K C -0.941 175.510 176.600 -0.249 0.000 1.027 182 K CA -0.117 55.888 56.287 -0.469 0.000 0.989 182 K CB 0.916 33.200 32.500 -0.360 0.000 0.935 182 K HN 0.501 nan 8.250 nan 0.000 0.475 183 V N 7.490 127.230 119.914 -0.290 0.000 2.284 183 V HA 0.028 4.149 4.120 0.001 0.000 0.274 183 V C 0.955 176.965 176.094 -0.140 0.000 1.023 183 V CA -0.570 61.641 62.300 -0.149 0.000 0.808 183 V CB 0.863 32.630 31.823 -0.094 0.000 1.035 183 V HN 0.858 nan 8.190 nan 0.000 0.445 184 L N 5.190 126.349 121.223 -0.106 0.000 1.990 184 L HA 0.023 4.364 4.340 0.001 0.000 0.213 184 L C 1.410 178.271 176.870 -0.015 0.000 1.072 184 L CA 2.567 57.382 54.840 -0.041 0.000 0.755 184 L CB 0.020 42.069 42.059 -0.016 0.000 0.889 184 L HN 0.685 nan 8.230 nan 0.000 0.432 185 A N -0.764 121.966 122.820 -0.150 0.000 2.978 185 A HA 0.520 4.841 4.320 0.001 0.000 0.341 185 A C -1.898 175.358 177.584 -0.548 0.000 1.105 185 A CA -0.858 50.920 52.037 -0.433 0.000 0.819 185 A CB -0.031 18.583 19.000 -0.643 0.000 1.080 185 A HN 0.312 nan 8.150 nan 0.000 0.476 186 P HA -0.159 nan 4.420 nan 0.000 0.230 186 P C 0.854 177.987 177.300 -0.278 0.000 1.158 186 P CA 1.009 63.965 63.100 -0.240 0.000 0.769 186 P CB -0.217 31.428 31.700 -0.092 0.000 0.807 187 Y N -2.513 117.574 120.300 -0.355 0.000 2.516 187 Y HA 0.218 4.768 4.550 0.001 0.000 0.291 187 Y C 1.178 177.000 175.900 -0.130 0.000 1.131 187 Y CA -0.484 57.429 58.100 -0.313 0.000 1.281 187 Y CB -1.182 36.981 38.460 -0.495 0.000 1.013 187 Y HN -0.253 nan 8.280 nan 0.000 0.554 188 M N 3.799 123.104 119.600 -0.492 0.000 2.219 188 M HA 0.095 4.576 4.480 0.001 0.000 0.353 188 M C -1.342 174.886 176.300 -0.120 0.000 1.304 188 M CA -2.713 52.443 55.300 -0.240 0.000 1.115 188 M CB 0.469 32.872 32.600 -0.327 0.000 1.664 188 M HN 0.056 nan 8.290 nan 0.000 0.459 189 P HA -0.212 nan 4.420 nan 0.000 0.216 189 P C 0.503 177.777 177.300 -0.044 0.000 1.153 189 P CA 1.664 64.748 63.100 -0.027 0.000 0.858 189 P CB 0.170 31.870 31.700 -0.001 0.000 0.789 190 D N -0.537 119.830 120.400 -0.054 0.000 2.178 190 D HA -0.081 4.560 4.640 0.001 0.000 0.202 190 D C 2.116 178.371 176.300 -0.075 0.000 0.974 190 D CA 0.689 54.655 54.000 -0.056 0.000 0.841 190 D CB -0.808 39.960 40.800 -0.053 0.000 0.953 190 D HN 0.052 nan 8.370 nan 0.000 0.478 191 V N 0.848 120.699 119.914 -0.105 0.000 2.379 191 V HA -0.168 3.953 4.120 0.001 0.000 0.245 191 V C 2.603 178.630 176.094 -0.111 0.000 1.044 191 V CA 0.943 63.167 62.300 -0.126 0.000 1.036 191 V CB -0.408 31.307 31.823 -0.180 0.000 0.664 191 V HN 0.196 nan 8.190 nan 0.000 0.453 192 L N -0.265 120.902 121.223 -0.093 0.000 2.042 192 L HA -0.251 4.090 4.340 0.001 0.000 0.210 192 L C 2.595 179.433 176.870 -0.052 0.000 1.076 192 L CA 1.899 56.702 54.840 -0.062 0.000 0.749 192 L CB -0.550 41.489 42.059 -0.034 0.000 0.893 192 L HN 0.393 nan 8.230 nan 0.000 0.432 193 E N -0.283 119.888 120.200 -0.047 0.000 2.072 193 E HA -0.259 4.092 4.350 0.001 0.000 0.191 193 E C 2.083 178.651 176.600 -0.053 0.000 0.985 193 E CA 1.028 57.404 56.400 -0.039 0.000 0.801 193 E CB 0.052 29.734 29.700 -0.031 0.000 0.750 193 E HN 0.157 nan 8.360 nan 0.000 0.452 194 K N 1.089 121.447 120.400 -0.070 0.000 2.097 194 K HA -0.101 4.220 4.320 0.001 0.000 0.206 194 K C 1.806 178.332 176.600 -0.122 0.000 1.049 194 K CA 1.018 57.256 56.287 -0.083 0.000 0.933 194 K CB -0.226 32.221 32.500 -0.088 0.000 0.717 194 K HN 0.073 nan 8.250 nan 0.000 0.442 195 L N 0.394 121.527 121.223 -0.149 0.000 2.083 195 L HA -0.158 4.182 4.340 0.001 0.000 0.209 195 L C 2.227 179.021 176.870 -0.127 0.000 1.083 195 L CA 1.529 56.239 54.840 -0.217 0.000 0.752 195 L CB -0.386 41.569 42.059 -0.173 0.000 0.899 195 L HN 0.301 nan 8.230 nan 0.000 0.433 196 E N 0.078 120.242 120.200 -0.060 0.000 2.106 196 E HA -0.242 4.109 4.350 0.001 0.000 0.192 196 E C 2.224 178.813 176.600 -0.018 0.000 0.984 196 E CA 1.013 57.403 56.400 -0.016 0.000 0.806 196 E CB -0.081 29.616 29.700 -0.004 0.000 0.750 196 E HN 0.425 nan 8.360 nan 0.000 0.458 197 L N 0.799 121.999 121.223 -0.039 0.000 2.027 197 L HA -0.151 4.189 4.340 0.001 0.000 0.206 197 L C 2.183 179.029 176.870 -0.039 0.000 1.074 197 L CA 1.038 55.855 54.840 -0.039 0.000 0.745 197 L CB -0.043 41.991 42.059 -0.041 0.000 0.898 197 L HN 0.124 nan 8.230 nan 0.000 0.433 198 L N -0.356 120.843 121.223 -0.039 0.000 2.083 198 L HA -0.255 4.085 4.340 0.001 0.000 0.209 198 L C 2.708 179.672 176.870 0.156 0.000 1.083 198 L CA 1.623 56.493 54.840 0.050 0.000 0.752 198 L CB -0.605 41.397 42.059 -0.095 0.000 0.899 198 L HN 0.475 nan 8.230 nan 0.000 0.433 199 Q N 0.403 120.271 119.800 0.114 0.000 2.096 199 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 199 Q C 2.314 178.399 176.000 0.143 0.000 0.982 199 Q CA 1.645 57.584 55.803 0.227 0.000 0.850 199 Q CB 0.073 28.914 28.738 0.171 0.000 0.901 199 Q HN 0.397 nan 8.270 nan 0.000 0.422 200 R N -0.515 120.014 120.500 0.049 0.000 2.148 200 R HA -0.058 4.282 4.340 0.001 0.000 0.223 200 R C 2.380 178.642 176.300 -0.063 0.000 1.088 200 R CA 1.270 57.373 56.100 0.004 0.000 0.985 200 R CB -0.088 30.202 30.300 -0.017 0.000 0.880 200 R HN 0.177 nan 8.270 nan 0.000 0.451 201 R N -0.505 119.896 120.500 -0.165 0.000 2.090 201 R HA 0.031 4.371 4.340 0.001 0.000 0.219 201 R C 0.756 176.733 176.300 -0.538 0.000 1.100 201 R CA 1.103 56.927 56.100 -0.460 0.000 0.991 201 R CB 0.287 30.114 30.300 -0.788 0.000 0.893 201 R HN 0.161 nan 8.270 nan 0.000 0.443 202 F N -0.567 119.471 119.950 0.148 0.000 2.767 202 F HA 0.385 4.912 4.527 0.001 0.000 0.323 202 F C 1.000 176.980 175.800 0.300 0.000 1.091 202 F CA 0.083 58.207 58.000 0.206 0.000 1.192 202 F CB 1.345 40.441 39.000 0.161 0.000 1.056 202 F HN 0.277 nan 8.300 nan 0.000 0.571 203 G N 0.738 109.776 108.800 0.398 0.000 2.632 203 G HA2 0.269 4.230 3.960 0.001 0.000 0.224 203 G HA3 0.269 4.230 3.960 0.001 0.000 0.224 203 G C 0.265 175.446 174.900 0.469 0.000 1.341 203 G CA -0.413 44.890 45.100 0.338 0.000 0.880 203 G HN 1.241 nan 8.290 nan 0.000 0.566 204 G N -2.760 106.216 108.800 0.294 0.000 2.725 204 G HA2 0.461 4.422 3.960 0.001 0.000 0.220 204 G HA3 0.461 4.422 3.960 0.001 0.000 0.220 204 G C 0.358 175.463 174.900 0.343 0.000 1.357 204 G CA 1.090 46.332 45.100 0.236 0.000 0.866 204 G HN 2.908 nan 8.290 nan 0.000 0.548 205 T N -2.519 112.239 114.554 0.339 0.000 2.677 205 T HA 0.677 5.027 4.350 0.001 0.000 0.305 205 T C -0.785 174.116 174.700 0.335 0.000 1.569 205 T CA 0.746 63.048 62.100 0.337 0.000 0.984 205 T CB 0.940 69.935 68.868 0.212 0.000 1.629 205 T HN 2.199 nan 8.240 nan 0.000 0.494 206 V N 1.303 121.361 119.914 0.239 0.000 2.483 206 V HA 0.823 4.943 4.120 0.001 0.000 0.295 206 V C -0.746 175.419 176.094 0.118 0.000 1.035 206 V CA -0.752 61.664 62.300 0.193 0.000 0.896 206 V CB 1.261 33.178 31.823 0.156 0.000 0.986 206 V HN 0.706 nan 8.190 nan 0.000 0.447 207 I N 3.334 123.970 120.570 0.109 0.000 2.545 207 I HA 0.577 4.748 4.170 0.001 0.000 0.292 207 I C -0.170 176.101 176.117 0.257 0.000 1.040 207 I CA -0.717 60.642 61.300 0.098 0.000 1.068 207 I CB 2.064 39.991 38.000 -0.123 0.000 1.251 207 I HN 0.810 nan 8.210 nan 0.000 0.424 208 R N 4.703 125.302 120.500 0.164 0.000 2.265 208 R HA 0.237 4.577 4.340 0.001 0.000 0.314 208 R C -0.319 175.948 176.300 -0.055 0.000 1.053 208 R CA -0.067 56.092 56.100 0.098 0.000 0.931 208 R CB 0.317 30.610 30.300 -0.012 0.000 1.024 208 R HN 0.600 nan 8.270 nan 0.000 0.457 209 N N 5.579 124.206 118.700 -0.121 0.000 2.444 209 N HA 0.158 4.899 4.740 0.001 0.000 0.271 209 N C -1.846 173.265 175.510 -0.664 0.000 1.069 209 N CA -1.821 50.822 53.050 -0.678 0.000 0.965 209 N CB 1.505 39.649 38.487 -0.573 0.000 1.092 209 N HN 0.469 nan 8.380 nan 0.000 0.476 210 P HA -0.066 nan 4.420 nan 0.000 0.228 210 P C 1.147 178.188 177.300 -0.433 0.000 1.151 210 P CA 0.809 63.547 63.100 -0.604 0.000 0.770 210 P CB 0.447 31.776 31.700 -0.618 0.000 0.786 211 L N -1.032 119.912 121.223 -0.464 0.000 2.554 211 L HA 0.073 4.414 4.340 0.001 0.000 0.226 211 L C 1.109 177.874 176.870 -0.174 0.000 1.137 211 L CA 0.179 54.853 54.840 -0.276 0.000 0.863 211 L CB -0.413 41.495 42.059 -0.253 0.000 0.985 211 L HN -0.156 nan 8.230 nan 0.000 0.451 212 S N 0.391 115.991 115.700 -0.167 0.000 2.564 212 S HA 0.246 4.716 4.470 0.001 0.000 0.278 212 S C 0.444 174.985 174.600 -0.098 0.000 1.333 212 S CA -0.451 57.708 58.200 -0.068 0.000 1.048 212 S CB 0.631 63.824 63.200 -0.012 0.000 0.900 212 S HN 0.206 nan 8.310 nan 0.000 0.505 213 R N 1.847 122.309 120.500 -0.063 0.000 2.615 213 R HA 0.194 4.534 4.340 0.001 0.000 0.270 213 R C 0.865 177.093 176.300 -0.121 0.000 1.081 213 R CA -0.640 55.396 56.100 -0.107 0.000 1.154 213 R CB 0.228 30.482 30.300 -0.077 0.000 1.063 213 R HN 0.574 nan 8.270 nan 0.000 0.519 214 N N 0.438 118.987 118.700 -0.251 0.000 2.453 214 N HA -0.112 4.629 4.740 0.001 0.000 0.183 214 N C 1.159 176.699 175.510 0.050 0.000 1.041 214 N CA 1.165 54.030 53.050 -0.308 0.000 0.900 214 N CB -0.029 37.914 38.487 -0.906 0.000 0.961 214 N HN 0.524 nan 8.380 nan 0.000 0.443 215 S N -1.247 114.502 115.700 0.082 0.000 2.607 215 S HA 0.014 4.485 4.470 0.001 0.000 0.224 215 S C 0.897 175.811 174.600 0.524 0.000 0.969 215 S CA -0.010 58.417 58.200 0.378 0.000 0.927 215 S CB 0.037 63.385 63.200 0.247 0.000 0.772 215 S HN 0.161 nan 8.310 nan 0.000 0.533 216 T N -0.100 114.704 114.554 0.416 0.000 2.893 216 T HA 0.383 4.734 4.350 0.001 0.000 0.293 216 T C -0.523 174.294 174.700 0.195 0.000 1.027 216 T CA -0.719 61.627 62.100 0.411 0.000 0.988 216 T CB 1.616 70.633 68.868 0.247 0.000 1.043 216 T HN 0.353 nan 8.240 nan 0.000 0.461 217 H N 1.990 121.088 119.070 0.047 0.000 2.517 217 H HA 0.306 4.862 4.556 0.001 0.000 0.282 217 H C 0.825 176.139 175.328 -0.025 0.000 1.023 217 H CA -0.281 55.624 56.048 -0.238 0.000 1.169 217 H CB 0.346 29.890 29.762 -0.362 0.000 1.454 217 H HN 0.721 nan 8.280 nan 0.000 0.556 218 E N 1.057 121.361 120.200 0.173 0.000 2.481 218 E HA -0.012 4.338 4.350 0.001 0.000 0.263 218 E C -0.620 176.043 176.600 0.106 0.000 0.992 218 E CA 0.437 56.892 56.400 0.092 0.000 0.938 218 E CB 0.887 30.620 29.700 0.056 0.000 0.933 218 E HN 0.358 nan 8.360 nan 0.000 0.453 219 M N 1.889 121.512 119.600 0.039 0.000 2.618 219 M HA 0.372 4.853 4.480 0.001 0.000 0.281 219 M C -1.597 174.720 176.300 0.029 0.000 1.267 219 M CA -0.920 54.475 55.300 0.160 0.000 0.845 219 M CB 2.200 34.890 32.600 0.150 0.000 1.732 219 M HN 0.489 nan 8.290 nan 0.000 0.461 220 Y N 0.098 120.500 120.300 0.171 0.000 2.364 220 Y HA 0.389 4.939 4.550 0.001 0.000 0.340 220 Y C -0.829 175.117 175.900 0.076 0.000 0.975 220 Y CA -0.714 57.444 58.100 0.096 0.000 1.089 220 Y CB 1.090 39.501 38.460 -0.082 0.000 1.192 220 Y HN 0.415 nan 8.280 nan 0.000 0.454 221 Y N 5.030 125.399 120.300 0.115 0.000 2.486 221 Y HA 0.503 5.053 4.550 0.001 0.000 0.348 221 Y C -0.533 175.527 175.900 0.265 0.000 1.000 221 Y CA -1.309 56.889 58.100 0.163 0.000 1.253 221 Y CB -0.012 38.524 38.460 0.127 0.000 1.140 221 Y HN 0.362 nan 8.280 nan 0.000 0.526 222 V N 2.760 122.655 119.914 -0.032 0.000 2.864 222 V HA 0.549 4.669 4.120 0.001 0.000 0.314 222 V C 0.466 176.231 176.094 -0.548 0.000 1.073 222 V CA -0.126 62.003 62.300 -0.285 0.000 0.956 222 V CB 1.521 33.160 31.823 -0.306 0.000 1.023 222 V HN 0.737 nan 8.190 nan 0.000 0.435 223 S N 1.363 116.417 115.700 -1.077 0.000 2.496 223 S HA 0.102 4.572 4.470 0.001 0.000 0.224 223 S C 1.634 175.995 174.600 -0.398 0.000 0.996 223 S CA 0.729 58.273 58.200 -1.093 0.000 0.927 223 S CB -0.193 62.118 63.200 -1.482 0.000 0.774 223 S HN 1.516 nan 8.310 nan 0.000 0.524 224 G N 0.677 109.340 108.800 -0.227 0.000 2.848 224 G HA2 0.524 4.484 3.960 0.001 0.000 0.208 224 G HA3 0.524 4.484 3.960 0.001 0.000 0.208 224 G C 0.239 175.156 174.900 0.028 0.000 1.152 224 G CA 0.384 45.440 45.100 -0.073 0.000 0.789 224 G HN 0.887 nan 8.290 nan 0.000 0.531 225 A N -0.023 122.849 122.820 0.086 0.000 2.602 225 A HA 0.847 5.168 4.320 0.001 0.000 0.290 225 A C -0.849 176.810 177.584 0.125 0.000 1.114 225 A CA -1.049 51.073 52.037 0.141 0.000 0.683 225 A CB 1.238 20.427 19.000 0.314 0.000 1.281 225 A HN 0.441 nan 8.150 nan 0.000 0.416 226 R N -0.075 120.502 120.500 0.127 0.000 2.515 226 R HA 0.773 5.114 4.340 0.001 0.000 0.291 226 R C -0.842 175.536 176.300 0.130 0.000 1.046 226 R CA 0.065 56.244 56.100 0.132 0.000 0.914 226 R CB 1.691 32.055 30.300 0.107 0.000 1.191 226 R HN 1.291 nan 8.270 nan 0.000 0.435 227 S N 1.310 117.098 115.700 0.146 0.000 2.656 227 S HA 0.312 4.783 4.470 0.001 0.000 0.273 227 S C -1.057 173.631 174.600 0.146 0.000 1.168 227 S CA -1.163 57.122 58.200 0.142 0.000 0.817 227 S CB 1.430 64.734 63.200 0.173 0.000 1.146 227 S HN 0.639 nan 8.310 nan 0.000 0.475 228 N N 1.084 119.874 118.700 0.150 0.000 2.416 228 N HA 0.097 4.838 4.740 0.001 0.000 0.271 228 N C 1.235 176.865 175.510 0.200 0.000 1.245 228 N CA 0.143 53.288 53.050 0.158 0.000 0.940 228 N CB 0.471 39.046 38.487 0.148 0.000 1.175 228 N HN 0.505 nan 8.380 nan 0.000 0.483 229 V N 3.389 123.391 119.914 0.147 0.000 2.255 229 V HA -0.299 3.821 4.120 0.001 0.000 0.247 229 V C 2.497 178.660 176.094 0.115 0.000 1.051 229 V CA 2.597 64.971 62.300 0.123 0.000 1.018 229 V CB -1.165 30.707 31.823 0.081 0.000 0.641 229 V HN 0.864 nan 8.190 nan 0.000 0.445 230 T N -1.542 113.080 114.554 0.113 0.000 2.788 230 T HA -0.264 4.087 4.350 0.001 0.000 0.268 230 T C 1.804 176.582 174.700 0.130 0.000 1.044 230 T CA 1.906 64.066 62.100 0.101 0.000 1.139 230 T CB -0.642 68.283 68.868 0.094 0.000 0.867 230 T HN 0.378 nan 8.240 nan 0.000 0.454 231 F N 2.064 122.044 119.950 0.049 0.000 2.075 231 F HA -0.009 4.519 4.527 0.001 0.000 0.297 231 F C 2.748 178.584 175.800 0.060 0.000 1.113 231 F CA 1.856 59.887 58.000 0.052 0.000 1.218 231 F CB -0.937 38.093 39.000 0.050 0.000 0.984 231 F HN 0.171 nan 8.300 nan 0.000 0.472 232 T N -0.499 114.081 114.554 0.042 0.000 2.867 232 T HA -0.096 4.254 4.350 0.001 0.000 0.268 232 T C 2.082 176.746 174.700 -0.060 0.000 1.057 232 T CA 1.366 63.432 62.100 -0.056 0.000 1.136 232 T CB -0.502 68.440 68.868 0.124 0.000 0.874 232 T HN 0.103 nan 8.240 nan 0.000 0.466 233 V N 1.757 121.674 119.914 0.006 0.000 2.343 233 V HA -0.143 3.977 4.120 0.001 0.000 0.247 233 V C 2.248 178.364 176.094 0.036 0.000 1.051 233 V CA 2.060 64.392 62.300 0.053 0.000 1.036 233 V CB -0.693 31.156 31.823 0.044 0.000 0.654 233 V HN 0.518 nan 8.190 nan 0.000 0.451 234 N N -0.524 118.147 118.700 -0.047 0.000 2.309 234 N HA -0.148 4.592 4.740 0.001 0.000 0.182 234 N C 1.899 177.317 175.510 -0.155 0.000 1.018 234 N CA 0.712 53.722 53.050 -0.067 0.000 0.876 234 N CB -0.128 38.320 38.487 -0.065 0.000 0.972 234 N HN 0.425 nan 8.380 nan 0.000 0.434 235 Q N -0.045 119.579 119.800 -0.294 0.000 2.084 235 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 235 Q C 1.819 177.717 176.000 -0.169 0.000 0.978 235 Q CA 1.312 56.938 55.803 -0.295 0.000 0.844 235 Q CB -0.578 27.930 28.738 -0.382 0.000 0.898 235 Q HN 0.406 nan 8.270 nan 0.000 0.426 236 T N 0.954 115.424 114.554 -0.139 0.000 2.777 236 T HA -0.073 4.277 4.350 0.001 0.000 0.266 236 T C 2.147 176.671 174.700 -0.294 0.000 1.040 236 T CA 1.336 63.322 62.100 -0.190 0.000 1.141 236 T CB -0.084 68.688 68.868 -0.160 0.000 0.868 236 T HN 0.219 nan 8.240 nan 0.000 0.444 237 S N 1.084 116.687 115.700 -0.163 0.000 2.370 237 S HA -0.089 4.382 4.470 0.001 0.000 0.226 237 S C 2.155 176.687 174.600 -0.113 0.000 1.033 237 S CA 1.016 59.136 58.200 -0.133 0.000 1.011 237 S CB -0.206 63.052 63.200 0.097 0.000 0.852 237 S HN 0.439 nan 8.310 nan 0.000 0.457 238 R N 0.545 120.997 120.500 -0.079 0.000 2.081 238 R HA -0.019 4.322 4.340 0.001 0.000 0.235 238 R C 2.457 178.728 176.300 -0.048 0.000 1.131 238 R CA 1.216 57.288 56.100 -0.046 0.000 0.960 238 R CB -0.525 29.744 30.300 -0.050 0.000 0.856 238 R HN 0.384 nan 8.270 nan 0.000 0.436 239 L N 0.910 122.079 121.223 -0.090 0.000 2.027 239 L HA -0.153 4.188 4.340 0.001 0.000 0.206 239 L C 2.021 178.856 176.870 -0.057 0.000 1.074 239 L CA 1.395 56.189 54.840 -0.077 0.000 0.745 239 L CB -0.144 41.850 42.059 -0.108 0.000 0.898 239 L HN 0.160 nan 8.230 nan 0.000 0.433 240 L N -0.780 120.363 121.223 -0.134 0.000 2.083 240 L HA -0.224 4.117 4.340 0.001 0.000 0.209 240 L C 2.587 179.591 176.870 0.224 0.000 1.083 240 L CA 1.494 56.311 54.840 -0.037 0.000 0.752 240 L CB -0.384 41.399 42.059 -0.460 0.000 0.899 240 L HN 0.372 nan 8.230 nan 0.000 0.433 241 M N -1.166 118.517 119.600 0.139 0.000 2.254 241 M HA -0.156 4.325 4.480 0.001 0.000 0.265 241 M C 2.408 178.774 176.300 0.110 0.000 1.066 241 M CA 1.343 56.744 55.300 0.168 0.000 1.123 241 M CB -0.268 32.404 32.600 0.120 0.000 1.388 241 M HN 0.094 nan 8.290 nan 0.000 0.425 242 R N 0.609 121.157 120.500 0.081 0.000 2.081 242 R HA -0.092 4.248 4.340 0.001 0.000 0.235 242 R C 2.079 178.434 176.300 0.093 0.000 1.131 242 R CA 1.530 57.666 56.100 0.061 0.000 0.960 242 R CB -0.001 30.320 30.300 0.034 0.000 0.856 242 R HN 0.270 nan 8.270 nan 0.000 0.436 243 R N -0.397 120.191 120.500 0.148 0.000 2.237 243 R HA -0.055 4.285 4.340 0.001 0.000 0.219 243 R C 2.076 178.579 176.300 0.338 0.000 1.080 243 R CA 1.092 57.316 56.100 0.207 0.000 0.995 243 R CB -0.102 30.300 30.300 0.169 0.000 0.875 243 R HN 0.318 nan 8.270 nan 0.000 0.462 244 M N 0.106 119.857 119.600 0.252 0.000 2.506 244 M HA -0.026 4.455 4.480 0.001 0.000 0.260 244 M C 1.518 177.802 176.300 -0.026 0.000 1.104 244 M CA 0.826 56.091 55.300 -0.058 0.000 1.112 244 M CB 0.224 32.608 32.600 -0.359 0.000 1.401 244 M HN -0.056 nan 8.290 nan 0.000 0.473 245 R N 0.994 121.509 120.500 0.025 0.000 2.080 245 R HA -0.032 4.309 4.340 0.001 0.000 0.236 245 R C 0.343 176.652 176.300 0.016 0.000 1.137 245 R CA 1.316 57.423 56.100 0.011 0.000 0.943 245 R CB -0.340 29.973 30.300 0.021 0.000 0.846 245 R HN 0.370 nan 8.270 nan 0.000 0.431 246 R N 0.126 120.648 120.500 0.037 0.000 2.818 246 R HA 0.264 4.604 4.340 0.001 0.000 0.258 246 R C -2.565 173.765 176.300 0.049 0.000 1.797 246 R CA -1.329 54.791 56.100 0.033 0.000 1.532 246 R CB 1.759 32.072 30.300 0.022 0.000 1.413 246 R HN 0.030 nan 8.270 nan 0.000 0.622 247 P HA -0.049 nan 4.420 nan 0.000 0.262 247 P C 0.765 178.089 177.300 0.041 0.000 1.182 247 P CA 0.458 63.610 63.100 0.087 0.000 0.761 247 P CB 0.932 32.708 31.700 0.127 0.000 0.795 248 T N -1.137 113.430 114.554 0.021 0.000 2.990 248 T HA 0.255 4.606 4.350 0.001 0.000 0.249 248 T C 1.451 176.146 174.700 -0.009 0.000 1.039 248 T CA 0.493 62.596 62.100 0.005 0.000 1.036 248 T CB -0.473 68.394 68.868 -0.001 0.000 0.994 248 T HN 0.560 nan 8.240 nan 0.000 0.489 249 G N 1.712 110.499 108.800 -0.022 0.000 2.155 249 G HA2 -0.301 3.659 3.960 0.001 0.000 0.257 249 G HA3 -0.301 3.659 3.960 0.001 0.000 0.257 249 G C 0.052 174.925 174.900 -0.046 0.000 0.983 249 G CA 0.358 45.432 45.100 -0.043 0.000 0.676 249 G HN 0.848 nan 8.290 nan 0.000 0.528 250 K N 0.654 121.031 120.400 -0.039 0.000 2.378 250 K HA 0.555 4.875 4.320 0.001 0.000 0.288 250 K C 0.166 176.736 176.600 -0.051 0.000 1.057 250 K CA -0.059 56.205 56.287 -0.037 0.000 0.971 250 K CB 0.973 33.456 32.500 -0.028 0.000 0.975 250 K HN 0.542 nan 8.250 nan 0.000 0.475 251 V N 3.859 123.744 119.914 -0.049 0.000 2.815 251 V HA 0.542 4.663 4.120 0.001 0.000 0.314 251 V C -0.947 175.119 176.094 -0.046 0.000 1.064 251 V CA -0.501 61.765 62.300 -0.057 0.000 0.952 251 V CB 2.371 34.158 31.823 -0.060 0.000 1.020 251 V HN 0.886 nan 8.190 nan 0.000 0.439 252 T N 7.132 121.656 114.554 -0.051 0.000 2.821 252 T HA 0.487 4.837 4.350 0.001 0.000 0.307 252 T C -0.305 174.371 174.700 -0.040 0.000 1.034 252 T CA -0.097 61.978 62.100 -0.040 0.000 0.953 252 T CB 0.397 69.242 68.868 -0.039 0.000 0.968 252 T HN 0.486 nan 8.240 nan 0.000 0.462 253 L N 3.533 124.736 121.223 -0.032 0.000 2.349 253 L HA 0.512 4.853 4.340 0.001 0.000 0.275 253 L C 0.571 177.428 176.870 -0.023 0.000 1.115 253 L CA -0.185 54.638 54.840 -0.030 0.000 0.820 253 L CB 0.903 42.947 42.059 -0.025 0.000 1.135 253 L HN 0.609 nan 8.230 nan 0.000 0.445 254 E N 1.746 121.933 120.200 -0.023 0.000 2.416 254 E HA 0.608 4.959 4.350 0.001 0.000 0.273 254 E C -1.139 175.454 176.600 -0.013 0.000 0.935 254 E CA -0.974 55.418 56.400 -0.014 0.000 0.784 254 E CB 2.060 31.754 29.700 -0.010 0.000 1.301 254 E HN 0.626 nan 8.360 nan 0.000 0.454 255 A N 2.555 125.371 122.820 -0.006 0.000 2.488 255 A HA 0.107 4.428 4.320 0.001 0.000 0.249 255 A C 0.001 177.584 177.584 -0.003 0.000 1.083 255 A CA -0.006 52.028 52.037 -0.006 0.000 0.768 255 A CB 0.228 19.229 19.000 0.000 0.000 1.017 255 A HN 0.652 nan 8.150 nan 0.000 0.496 256 D N 1.389 121.783 120.400 -0.008 0.000 2.371 256 D HA 0.274 4.914 4.640 0.001 0.000 0.242 256 D C 0.031 176.339 176.300 0.013 0.000 1.218 256 D CA -0.117 53.882 54.000 -0.003 0.000 0.945 256 D CB 0.808 41.600 40.800 -0.013 0.000 1.137 256 D HN 0.233 nan 8.370 nan 0.000 0.464 257 V N 2.364 122.295 119.914 0.028 0.000 2.555 257 V HA 0.208 4.328 4.120 0.001 0.000 0.286 257 V C 0.455 176.587 176.094 0.064 0.000 1.044 257 V CA -0.077 62.260 62.300 0.061 0.000 1.026 257 V CB 0.642 32.521 31.823 0.094 0.000 0.981 257 V HN 0.339 nan 8.190 nan 0.000 0.480 258 I N 6.147 126.758 120.570 0.068 0.000 2.411 258 I HA 0.401 4.572 4.170 0.001 0.000 0.284 258 I C -0.373 175.792 176.117 0.080 0.000 1.012 258 I CA -0.272 61.064 61.300 0.060 0.000 1.119 258 I CB 1.502 39.527 38.000 0.041 0.000 1.261 258 I HN 0.415 nan 8.210 nan 0.000 0.448 259 L N 7.551 128.827 121.223 0.088 0.000 2.387 259 L HA 0.573 4.914 4.340 0.001 0.000 0.266 259 L C -1.938 174.974 176.870 0.070 0.000 1.059 259 L CA -1.722 53.172 54.840 0.089 0.000 0.801 259 L CB 0.749 42.875 42.059 0.111 0.000 1.223 259 L HN 0.334 nan 8.230 nan 0.000 0.456 260 P HA 0.229 nan 4.420 nan 0.000 0.274 260 P C -0.967 176.378 177.300 0.075 0.000 1.260 260 P CA -0.163 62.971 63.100 0.056 0.000 0.793 260 P CB 0.826 32.552 31.700 0.043 0.000 1.048 261 I N -5.122 115.494 120.570 0.077 0.000 3.108 261 I HA 0.885 5.055 4.170 0.001 0.000 0.312 261 I C 0.031 176.227 176.117 0.133 0.000 1.095 261 I CA -0.906 60.457 61.300 0.106 0.000 1.000 261 I CB 1.769 39.815 38.000 0.075 0.000 1.229 261 I HN 0.698 nan 8.210 nan 0.000 0.454 262 G N 1.628 110.557 108.800 0.214 0.000 2.479 262 G HA2 0.135 4.095 3.960 0.001 0.000 0.686 262 G HA3 0.135 4.095 3.960 0.001 0.000 0.686 262 G C -0.461 174.612 174.900 0.287 0.000 1.295 262 G CA -0.419 44.829 45.100 0.246 0.000 0.922 262 G HN 1.242 nan 8.290 nan 0.000 0.582 263 T N -1.614 113.062 114.554 0.203 0.000 2.899 263 T HA 0.712 5.063 4.350 0.001 0.000 0.284 263 T C 0.390 175.034 174.700 -0.093 0.000 1.004 263 T CA -0.376 61.681 62.100 -0.072 0.000 1.043 263 T CB 1.491 70.311 68.868 -0.080 0.000 1.013 263 T HN 0.696 nan 8.240 nan 0.000 0.518 264 R N 1.752 122.140 120.500 -0.186 0.000 2.239 264 R HA 0.512 4.853 4.340 0.001 0.000 0.332 264 R C -0.057 176.166 176.300 -0.128 0.000 0.988 264 R CA -0.505 55.521 56.100 -0.124 0.000 0.859 264 R CB 1.229 31.450 30.300 -0.132 0.000 1.148 264 R HN 0.934 nan 8.270 nan 0.000 0.482 265 S N 0.904 116.555 115.700 -0.081 0.000 2.677 265 S HA 0.521 4.992 4.470 0.001 0.000 0.304 265 S C 0.545 175.115 174.600 -0.050 0.000 1.108 265 S CA -0.979 57.179 58.200 -0.070 0.000 0.944 265 S CB 1.274 64.445 63.200 -0.048 0.000 1.127 265 S HN 0.295 nan 8.310 nan 0.000 0.511 266 V N 0.000 119.888 119.914 -0.044 0.000 2.409 266 V HA 0.000 4.121 4.120 0.001 0.000 0.244 266 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 266 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556