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 3exa_1_C DATA FIRST_RESID 2 DATA SEQUENCE KEKLVAIVGP TAVGKTKTSV XLAKRLNGEV ISGDSXQVYR GXDIGTAKIT DATA SEQUENCE AEEXDGVPHH LIDIKDPSES FSVADFQDLA TPLITEIHER GRLPFLVGGT DATA SEQUENCE GLYVNAVIHQ FNLGDIRADE DYRHELEAFV NSYGVQALHD KLSKIDPKAA DATA SEQUENCE AAIHPNNYRR VIRALEIIKL TGXXXXXXXX XXXXXXSPYN LVXIGLTXER DATA SEQUENCE DVLYDRINRR VDQXVEEGLI DEAKKLYDRG IRDCQSVQAI GYKEXYDYLD DATA SEQUENCE GNVTLEEAID TLKRNSRRYA KRQLTWFRNK ANVTWFDXTD VDFDKKIXEI DATA SEQUENCE HNFIAGKLEE KSKLEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.512 176.600 -0.146 0.000 0.988 2 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 2 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 3 E N 3.080 123.185 120.200 -0.160 0.000 2.344 3 E HA 0.087 4.441 4.350 0.005 0.000 0.270 3 E C -0.773 175.854 176.600 0.045 0.000 1.021 3 E CA 0.038 56.300 56.400 -0.230 0.000 0.887 3 E CB 0.980 30.640 29.700 -0.065 0.000 0.997 3 E HN 0.208 nan 8.360 nan 0.000 0.429 4 K N 2.439 122.871 120.400 0.054 0.000 2.205 4 K HA 0.387 4.710 4.320 0.005 0.000 0.279 4 K C -0.780 175.882 176.600 0.103 0.000 1.027 4 K CA -0.656 55.704 56.287 0.122 0.000 0.932 4 K CB 0.803 33.363 32.500 0.100 0.000 1.032 4 K HN 0.163 nan 8.250 nan 0.000 0.466 5 L N 2.866 124.031 121.223 -0.097 0.000 2.476 5 L HA 0.313 4.656 4.340 0.005 0.000 0.269 5 L C -1.516 175.160 176.870 -0.322 0.000 0.965 5 L CA -0.653 54.019 54.840 -0.281 0.000 0.845 5 L CB 1.973 43.737 42.059 -0.492 0.000 1.259 5 L HN 0.340 nan 8.230 nan 0.000 0.403 6 V N 4.407 124.033 119.914 -0.480 0.000 2.394 6 V HA 0.879 5.003 4.120 0.005 0.000 0.282 6 V C 0.364 176.246 176.094 -0.352 0.000 1.031 6 V CA -0.110 61.885 62.300 -0.508 0.000 0.881 6 V CB 1.229 32.461 31.823 -0.984 0.000 0.982 6 V HN 0.970 nan 8.190 nan 0.000 0.451 7 A N 6.378 129.068 122.820 -0.218 0.000 2.331 7 A HA 0.872 5.196 4.320 0.005 0.000 0.320 7 A C -0.748 176.753 177.584 -0.139 0.000 1.138 7 A CA -0.518 51.428 52.037 -0.152 0.000 0.790 7 A CB 0.761 19.665 19.000 -0.160 0.000 1.206 7 A HN 0.776 nan 8.150 nan 0.000 0.470 8 I N 3.857 124.370 120.570 -0.096 0.000 2.390 8 I HA 0.430 4.603 4.170 0.005 0.000 0.283 8 I C -0.129 175.860 176.117 -0.212 0.000 1.016 8 I CA -0.762 60.466 61.300 -0.120 0.000 1.151 8 I CB 1.524 39.521 38.000 -0.005 0.000 1.293 8 I HN 0.551 nan 8.210 nan 0.000 0.458 9 V N 2.848 122.517 119.914 -0.407 0.000 3.103 9 V HA 1.130 5.253 4.120 0.005 0.000 0.318 9 V C 0.038 175.864 176.094 -0.447 0.000 1.114 9 V CA -0.473 61.437 62.300 -0.651 0.000 1.020 9 V CB 1.686 32.622 31.823 -1.479 0.000 1.085 9 V HN 0.931 nan 8.190 nan 0.000 0.446 10 G N 0.866 109.525 108.800 -0.236 0.000 2.345 10 G HA2 0.393 4.356 3.960 0.005 0.000 0.310 10 G HA3 0.393 4.356 3.960 0.005 0.000 0.310 10 G C -3.385 171.684 174.900 0.282 0.000 1.476 10 G CA -0.119 45.086 45.100 0.175 0.000 0.978 10 G HN 0.828 nan 8.290 nan 0.000 0.656 11 P HA 0.310 nan 4.420 nan 0.000 0.288 11 P C 0.243 177.677 177.300 0.222 0.000 1.291 11 P CA 0.169 63.431 63.100 0.269 0.000 0.766 11 P CB 0.194 32.036 31.700 0.236 0.000 1.242 12 T N -1.599 113.087 114.554 0.219 0.000 2.909 12 T HA 0.454 4.807 4.350 0.005 0.000 0.289 12 T C 0.788 175.576 174.700 0.147 0.000 1.005 12 T CA 0.585 62.791 62.100 0.177 0.000 1.084 12 T CB 0.495 69.468 68.868 0.174 0.000 0.975 12 T HN 0.662 nan 8.240 nan 0.000 0.509 13 A N 1.007 123.897 122.820 0.116 0.000 3.201 13 A HA -0.172 4.151 4.320 0.005 0.000 0.260 13 A C 1.319 178.962 177.584 0.098 0.000 1.222 13 A CA 0.875 52.970 52.037 0.097 0.000 1.124 13 A CB -2.576 16.483 19.000 0.098 0.000 1.155 13 A HN 1.566 nan 8.150 nan 0.000 0.924 14 V N -3.050 116.931 119.914 0.112 0.000 3.649 14 V HA 0.563 4.686 4.120 0.005 0.000 0.275 14 V C 1.716 177.876 176.094 0.110 0.000 1.281 14 V CA 0.849 63.219 62.300 0.116 0.000 1.143 14 V CB -0.528 31.379 31.823 0.141 0.000 0.892 14 V HN 2.443 nan 8.190 nan 0.000 0.441 15 G N 0.929 109.786 108.800 0.096 0.000 2.171 15 G HA2 -0.296 3.667 3.960 0.005 0.000 0.238 15 G HA3 -0.296 3.667 3.960 0.005 0.000 0.238 15 G C 0.583 175.541 174.900 0.096 0.000 1.039 15 G CA 0.524 45.682 45.100 0.096 0.000 0.759 15 G HN 0.530 nan 8.290 nan 0.000 0.501 16 K N -0.693 119.755 120.400 0.081 0.000 2.097 16 K HA -0.006 4.317 4.320 0.005 0.000 0.205 16 K C 2.721 179.356 176.600 0.058 0.000 1.050 16 K CA 1.978 58.303 56.287 0.063 0.000 0.938 16 K CB -0.131 32.405 32.500 0.060 0.000 0.718 16 K HN 0.410 nan 8.250 nan 0.000 0.442 17 T N 0.508 115.099 114.554 0.061 0.000 2.668 17 T HA -0.151 4.202 4.350 0.005 0.000 0.262 17 T C 1.711 176.439 174.700 0.048 0.000 1.045 17 T CA 1.400 63.535 62.100 0.059 0.000 1.152 17 T CB -0.143 68.754 68.868 0.048 0.000 0.864 17 T HN 0.247 nan 8.240 nan 0.000 0.419 18 K N 0.615 121.038 120.400 0.038 0.000 2.032 18 K HA -0.168 4.156 4.320 0.005 0.000 0.209 18 K C 2.521 179.195 176.600 0.124 0.000 1.048 18 K CA 1.901 58.204 56.287 0.027 0.000 0.927 18 K CB -0.376 32.089 32.500 -0.058 0.000 0.712 18 K HN 0.510 nan 8.250 nan 0.000 0.441 19 T N -1.405 113.260 114.554 0.184 0.000 2.915 19 T HA -0.112 4.241 4.350 0.005 0.000 0.269 19 T C 2.021 176.744 174.700 0.040 0.000 1.071 19 T CA 1.575 63.784 62.100 0.181 0.000 1.132 19 T CB -0.361 68.567 68.868 0.099 0.000 0.878 19 T HN 0.345 nan 8.240 nan 0.000 0.479 20 S N 1.737 117.435 115.700 -0.003 0.000 2.395 20 S HA 0.083 4.556 4.470 0.005 0.000 0.225 20 S C 1.289 175.753 174.600 -0.228 0.000 1.027 20 S CA 0.287 58.415 58.200 -0.120 0.000 0.965 20 S CB -1.179 61.976 63.200 -0.075 0.000 0.812 20 S HN 0.777 nan 8.310 nan 0.000 0.482 24 A N 0.397 122.927 122.820 -0.484 0.000 2.066 24 A HA -0.078 4.245 4.320 0.005 0.000 0.218 24 A C 1.964 179.464 177.584 -0.140 0.000 1.157 24 A CA 1.388 53.130 52.037 -0.492 0.000 0.670 24 A CB -0.138 18.459 19.000 -0.672 0.000 0.804 24 A HN 0.325 nan 8.150 nan 0.000 0.453 25 K N 0.005 120.348 120.400 -0.095 0.000 2.007 25 K HA -0.103 4.220 4.320 0.005 0.000 0.206 25 K C 1.929 178.526 176.600 -0.005 0.000 1.047 25 K CA 1.425 57.689 56.287 -0.037 0.000 0.937 25 K CB -0.170 32.310 32.500 -0.033 0.000 0.718 25 K HN 0.581 nan 8.250 nan 0.000 0.438 26 R N 0.485 120.988 120.500 0.004 0.000 2.319 26 R HA 0.052 4.395 4.340 0.005 0.000 0.204 26 R C 0.685 177.054 176.300 0.116 0.000 0.954 26 R CA 0.547 56.658 56.100 0.019 0.000 1.066 26 R CB 0.122 30.370 30.300 -0.087 0.000 0.991 26 R HN 0.071 nan 8.270 nan 0.000 0.486 27 L N 1.257 122.560 121.223 0.133 0.000 3.184 27 L HA 0.195 4.538 4.340 0.005 0.000 0.283 27 L C -0.343 176.612 176.870 0.143 0.000 1.218 27 L CA -0.364 54.585 54.840 0.182 0.000 1.028 27 L CB -0.135 42.099 42.059 0.292 0.000 1.400 27 L HN 0.169 nan 8.230 nan 0.000 0.591 28 N N 0.406 119.158 118.700 0.086 0.000 2.678 28 N HA -0.161 4.583 4.740 0.005 0.000 0.268 28 N C 0.050 175.610 175.510 0.085 0.000 1.010 28 N CA 0.992 54.080 53.050 0.062 0.000 0.784 28 N CB -0.543 37.973 38.487 0.048 0.000 0.905 28 N HN 0.507 nan 8.380 nan 0.000 0.552 29 G N 0.220 109.082 108.800 0.104 0.000 2.685 29 G HA2 0.689 4.652 3.960 0.005 0.000 0.298 29 G HA3 0.689 4.652 3.960 0.005 0.000 0.298 29 G C -1.127 173.828 174.900 0.093 0.000 1.277 29 G CA -0.745 44.460 45.100 0.174 0.000 0.986 29 G HN 0.323 nan 8.290 nan 0.000 0.487 30 E N -0.935 119.344 120.200 0.133 0.000 2.277 30 E HA 0.510 4.863 4.350 0.005 0.000 0.266 30 E C -1.113 175.538 176.600 0.084 0.000 0.901 30 E CA -0.809 55.653 56.400 0.103 0.000 0.782 30 E CB 2.956 32.766 29.700 0.182 0.000 1.228 30 E HN 0.177 nan 8.360 nan 0.000 0.424 31 V N 3.010 122.891 119.914 -0.056 0.000 2.427 31 V HA 0.347 4.470 4.120 0.005 0.000 0.286 31 V C -0.077 176.027 176.094 0.018 0.000 1.034 31 V CA -0.556 61.652 62.300 -0.153 0.000 0.893 31 V CB 0.994 32.402 31.823 -0.691 0.000 0.982 31 V HN 0.533 nan 8.190 nan 0.000 0.452 32 I N 3.502 124.114 120.570 0.070 0.000 2.330 32 I HA 0.270 4.443 4.170 0.005 0.000 0.289 32 I C 0.596 176.812 176.117 0.164 0.000 1.001 32 I CA -0.098 61.287 61.300 0.141 0.000 1.193 32 I CB 1.679 39.739 38.000 0.099 0.000 1.345 32 I HN 0.613 nan 8.210 nan 0.000 0.461 33 S N 4.221 120.032 115.700 0.185 0.000 2.498 33 S HA 0.194 4.667 4.470 0.005 0.000 0.281 33 S C 1.166 175.868 174.600 0.170 0.000 1.265 33 S CA -0.193 58.098 58.200 0.151 0.000 1.071 33 S CB 0.617 63.894 63.200 0.128 0.000 0.894 33 S HN 0.847 nan 8.310 nan 0.000 0.491 34 G N 3.079 111.928 108.800 0.081 0.000 3.088 34 G HA2 0.077 4.040 3.960 0.005 0.000 0.217 34 G HA3 0.077 4.040 3.960 0.005 0.000 0.217 34 G C 0.153 174.913 174.900 -0.233 0.000 1.159 34 G CA -0.246 44.815 45.100 -0.065 0.000 0.760 34 G HN 0.713 nan 8.290 nan 0.000 0.550 35 D N 1.955 122.279 120.400 -0.128 0.000 2.393 35 D HA 0.262 4.905 4.640 0.005 0.000 0.232 35 D C 1.261 177.428 176.300 -0.221 0.000 1.192 35 D CA -0.265 53.646 54.000 -0.148 0.000 0.882 35 D CB 0.678 41.461 40.800 -0.029 0.000 1.038 35 D HN 0.195 nan 8.370 nan 0.000 0.499 39 V N -1.667 118.069 119.914 -0.296 0.000 2.548 39 V HA 0.053 4.176 4.120 0.005 0.000 0.249 39 V C 0.763 176.602 176.094 -0.426 0.000 1.055 39 V CA 0.879 62.885 62.300 -0.490 0.000 1.065 39 V CB -0.728 30.499 31.823 -0.995 0.000 0.681 39 V HN 0.103 nan 8.190 nan 0.000 0.462 40 Y N 3.888 124.105 120.300 -0.138 0.000 2.537 40 Y HA 0.448 5.000 4.550 0.004 0.000 0.339 40 Y C 1.228 177.082 175.900 -0.075 0.000 1.066 40 Y CA -0.838 57.198 58.100 -0.106 0.000 1.357 40 Y CB 0.065 38.451 38.460 -0.123 0.000 1.175 40 Y HN 0.408 nan 8.280 nan 0.000 0.525 41 R N 2.199 122.745 120.500 0.076 0.000 2.490 41 R HA 0.694 5.037 4.340 0.005 0.000 0.278 41 R C 0.460 176.791 176.300 0.051 0.000 1.069 41 R CA -0.164 55.962 56.100 0.044 0.000 1.080 41 R CB 0.606 30.918 30.300 0.020 0.000 1.030 41 R HN 0.845 nan 8.270 nan 0.000 0.491 45 I N 2.099 122.713 120.570 0.074 0.000 2.133 45 I HA -0.049 4.125 4.170 0.005 0.000 0.238 45 I C 2.612 178.728 176.117 -0.002 0.000 1.074 45 I CA 1.975 63.291 61.300 0.027 0.000 1.342 45 I CB -0.412 37.592 38.000 0.007 0.000 1.053 45 I HN 0.083 nan 8.210 nan 0.000 0.404 46 G N 0.040 108.826 108.800 -0.023 0.000 2.479 46 G HA2 -0.247 3.716 3.960 0.005 0.000 0.220 46 G HA3 -0.247 3.716 3.960 0.005 0.000 0.220 46 G C 1.517 176.407 174.900 -0.017 0.000 1.115 46 G CA 1.515 46.469 45.100 -0.242 0.000 0.757 46 G HN 0.496 nan 8.290 nan 0.000 0.560 47 T N -3.506 111.127 114.554 0.131 0.000 3.092 47 T HA 0.529 4.882 4.350 0.005 0.000 0.258 47 T C 1.320 176.055 174.700 0.058 0.000 1.031 47 T CA 0.904 63.074 62.100 0.117 0.000 0.925 47 T CB 0.136 69.099 68.868 0.158 0.000 1.036 47 T HN 1.325 nan 8.240 nan 0.000 0.544 48 A N 1.117 123.958 122.820 0.035 0.000 2.640 48 A HA -0.212 4.111 4.320 0.005 0.000 0.300 48 A C 0.447 178.048 177.584 0.028 0.000 1.499 48 A CA 1.078 53.129 52.037 0.023 0.000 0.759 48 A CB -2.460 16.554 19.000 0.022 0.000 1.048 48 A HN 0.807 nan 8.150 nan 0.000 0.450 49 K N -0.094 120.325 120.400 0.031 0.000 2.448 49 K HA 0.370 4.693 4.320 0.005 0.000 0.278 49 K C 0.568 177.170 176.600 0.003 0.000 1.009 49 K CA -0.049 56.251 56.287 0.023 0.000 0.995 49 K CB 0.306 32.821 32.500 0.024 0.000 0.917 49 K HN 0.686 nan 8.250 nan 0.000 0.481 50 I N 3.907 124.475 120.570 -0.005 0.000 2.692 50 I HA -0.024 4.149 4.170 0.005 0.000 0.284 50 I C 0.306 176.379 176.117 -0.073 0.000 1.159 50 I CA 0.037 61.314 61.300 -0.038 0.000 1.423 50 I CB 0.754 38.723 38.000 -0.050 0.000 1.380 50 I HN 0.798 nan 8.210 nan 0.000 0.580 51 T N 3.791 118.297 114.554 -0.080 0.000 2.902 51 T HA 0.477 4.830 4.350 0.005 0.000 0.280 51 T C 1.058 175.684 174.700 -0.124 0.000 0.992 51 T CA -0.218 61.833 62.100 -0.083 0.000 1.015 51 T CB 1.682 70.513 68.868 -0.060 0.000 1.044 51 T HN 0.722 nan 8.240 nan 0.000 0.520 52 A N 0.103 122.859 122.820 -0.106 0.000 1.972 52 A HA -0.069 4.254 4.320 0.005 0.000 0.219 52 A C 2.237 179.755 177.584 -0.110 0.000 1.169 52 A CA 1.777 53.742 52.037 -0.119 0.000 0.635 52 A CB -1.031 17.919 19.000 -0.083 0.000 0.810 52 A HN 1.019 nan 8.150 nan 0.000 0.446 53 E N 0.162 120.311 120.200 -0.086 0.000 2.107 53 E HA -0.102 4.251 4.350 0.005 0.000 0.191 53 E C 0.652 177.203 176.600 -0.082 0.000 0.982 53 E CA 0.379 56.735 56.400 -0.073 0.000 0.809 53 E CB 0.016 29.681 29.700 -0.058 0.000 0.756 53 E HN 0.780 nan 8.360 nan 0.000 0.459 57 G N -0.407 108.370 108.800 -0.038 0.000 2.396 57 G HA2 -0.314 3.649 3.960 0.005 0.000 0.242 57 G HA3 -0.314 3.649 3.960 0.005 0.000 0.242 57 G C 0.479 175.381 174.900 0.003 0.000 1.069 57 G CA 0.236 45.324 45.100 -0.020 0.000 0.633 57 G HN 0.696 nan 8.290 nan 0.000 0.517 58 V N 4.583 124.513 119.914 0.027 0.000 2.540 58 V HA 0.359 4.482 4.120 0.005 0.000 0.297 58 V C -0.925 175.277 176.094 0.180 0.000 1.024 58 V CA -0.367 61.983 62.300 0.082 0.000 1.105 58 V CB 0.900 32.786 31.823 0.105 0.000 0.938 58 V HN 0.419 nan 8.190 nan 0.000 0.482 59 P HA 0.271 nan 4.420 nan 0.000 0.280 59 P C -0.739 176.645 177.300 0.140 0.000 1.244 59 P CA -0.094 63.055 63.100 0.082 0.000 0.784 59 P CB 0.595 32.296 31.700 0.002 0.000 0.913 60 H N 1.784 120.727 119.070 -0.212 0.000 2.538 60 H HA 0.384 4.943 4.556 0.005 0.000 0.353 60 H C -0.210 174.942 175.328 -0.292 0.000 1.109 60 H CA -0.548 55.419 56.048 -0.135 0.000 1.192 60 H CB 1.582 31.313 29.762 -0.052 0.000 1.555 60 H HN 0.599 nan 8.280 nan 0.000 0.518 61 H N 1.365 120.499 119.070 0.108 0.000 2.670 61 H HA 0.205 4.764 4.556 0.005 0.000 0.361 61 H C -0.053 175.331 175.328 0.093 0.000 1.169 61 H CA -0.919 55.178 56.048 0.083 0.000 1.198 61 H CB 1.302 31.101 29.762 0.061 0.000 1.700 61 H HN 0.380 nan 8.280 nan 0.000 0.542 62 L N 0.327 121.667 121.223 0.195 0.000 3.938 62 L HA -0.155 4.188 4.340 0.005 0.000 0.405 62 L C -1.232 175.648 176.870 0.016 0.000 1.202 62 L CA 0.403 55.315 54.840 0.120 0.000 0.920 62 L CB -1.679 40.524 42.059 0.240 0.000 2.054 62 L HN 0.518 nan 8.230 nan 0.000 0.815 63 I N 0.198 120.773 120.570 0.010 0.000 2.406 63 I HA 0.388 4.561 4.170 0.005 0.000 0.290 63 I C 0.610 176.697 176.117 -0.051 0.000 0.999 63 I CA -0.366 60.919 61.300 -0.025 0.000 1.124 63 I CB 1.526 39.530 38.000 0.008 0.000 1.289 63 I HN 0.147 nan 8.210 nan 0.000 0.441 64 D N 4.694 125.046 120.400 -0.080 0.000 2.718 64 D HA -0.192 4.451 4.640 0.005 0.000 0.242 64 D C 0.783 177.039 176.300 -0.073 0.000 1.123 64 D CA 0.855 54.816 54.000 -0.065 0.000 0.690 64 D CB -0.654 40.127 40.800 -0.031 0.000 1.059 64 D HN 0.741 nan 8.370 nan 0.000 0.429 65 I N -4.303 116.186 120.570 -0.135 0.000 4.154 65 I HA 0.202 4.375 4.170 0.005 0.000 0.334 65 I C 0.225 176.271 176.117 -0.118 0.000 1.371 65 I CA 0.002 61.237 61.300 -0.107 0.000 1.110 65 I CB 0.512 38.448 38.000 -0.107 0.000 1.085 65 I HN -0.217 nan 8.210 nan 0.000 0.398 66 K N 2.581 122.875 120.400 -0.177 0.000 2.482 66 K HA 0.266 4.589 4.320 0.005 0.000 0.251 66 K C -1.324 175.295 176.600 0.032 0.000 0.936 66 K CA -0.462 55.758 56.287 -0.112 0.000 0.791 66 K CB 2.523 34.852 32.500 -0.285 0.000 1.213 66 K HN 0.103 nan 8.250 nan 0.000 0.428 67 D N 4.303 124.764 120.400 0.102 0.000 2.424 67 D HA 0.036 4.679 4.640 0.005 0.000 0.244 67 D C -1.350 175.100 176.300 0.249 0.000 1.134 67 D CA -1.318 52.763 54.000 0.135 0.000 0.881 67 D CB 1.316 42.167 40.800 0.085 0.000 1.191 67 D HN 0.109 nan 8.370 nan 0.000 0.445 68 P HA -0.166 nan 4.420 nan 0.000 0.224 68 P C 1.078 178.314 177.300 -0.106 0.000 1.142 68 P CA 0.895 63.961 63.100 -0.057 0.000 0.778 68 P CB 0.065 31.673 31.700 -0.154 0.000 0.764 69 S N -2.196 113.515 115.700 0.019 0.000 2.501 69 S HA 0.038 4.511 4.470 0.005 0.000 0.220 69 S C 0.776 175.419 174.600 0.072 0.000 0.997 69 S CA -0.302 57.906 58.200 0.015 0.000 0.919 69 S CB -0.473 62.741 63.200 0.023 0.000 0.778 69 S HN 0.200 nan 8.310 nan 0.000 0.523 70 E N 2.191 122.489 120.200 0.163 0.000 2.314 70 E HA 0.447 4.800 4.350 0.005 0.000 0.262 70 E C -0.262 176.524 176.600 0.310 0.000 1.093 70 E CA -0.395 56.128 56.400 0.206 0.000 0.908 70 E CB 1.057 30.878 29.700 0.200 0.000 1.091 70 E HN 0.458 nan 8.360 nan 0.000 0.425 71 S N 0.619 116.472 115.700 0.256 0.000 2.651 71 S HA 0.554 5.027 4.470 0.005 0.000 0.291 71 S C -0.766 174.051 174.600 0.362 0.000 1.141 71 S CA -0.754 57.622 58.200 0.294 0.000 1.027 71 S CB 0.759 64.064 63.200 0.175 0.000 1.043 71 S HN 0.479 nan 8.310 nan 0.000 0.530 72 F N 2.572 122.636 119.950 0.191 0.000 2.959 72 F HA 0.409 4.942 4.527 0.010 0.000 0.379 72 F C 0.241 176.169 175.800 0.212 0.000 1.215 72 F CA -0.493 57.597 58.000 0.150 0.000 1.190 72 F CB 0.991 40.021 39.000 0.051 0.000 1.574 72 F HN 0.905 nan 8.300 nan 0.000 0.575 73 S N 2.309 117.926 115.700 -0.138 0.000 2.624 73 S HA 0.209 4.682 4.470 0.005 0.000 0.263 73 S C 1.244 175.592 174.600 -0.419 0.000 1.287 73 S CA -0.065 58.044 58.200 -0.152 0.000 0.990 73 S CB 1.483 64.616 63.200 -0.112 0.000 0.950 73 S HN 0.597 nan 8.310 nan 0.000 0.561 74 V N 1.437 121.061 119.914 -0.483 0.000 2.332 74 V HA -0.125 3.998 4.120 0.005 0.000 0.248 74 V C 2.716 178.613 176.094 -0.329 0.000 1.055 74 V CA 2.616 64.489 62.300 -0.712 0.000 1.038 74 V CB -1.499 30.049 31.823 -0.459 0.000 0.651 74 V HN 1.030 nan 8.190 nan 0.000 0.450 75 A N -0.465 122.223 122.820 -0.221 0.000 1.902 75 A HA -0.249 4.074 4.320 0.005 0.000 0.217 75 A C 1.985 179.458 177.584 -0.186 0.000 1.181 75 A CA 1.999 53.951 52.037 -0.141 0.000 0.623 75 A CB -0.762 18.181 19.000 -0.095 0.000 0.818 75 A HN 0.659 nan 8.150 nan 0.000 0.443 76 D N -1.040 119.176 120.400 -0.306 0.000 2.117 76 D HA -0.158 4.485 4.640 0.005 0.000 0.197 76 D C 1.702 177.787 176.300 -0.358 0.000 0.987 76 D CA 1.455 55.230 54.000 -0.375 0.000 0.829 76 D CB -0.467 39.942 40.800 -0.651 0.000 0.961 76 D HN 0.561 nan 8.370 nan 0.000 0.460 77 F N 1.567 121.141 119.950 -0.627 0.000 2.102 77 F HA -0.233 4.296 4.527 0.003 0.000 0.298 77 F C 2.636 178.434 175.800 -0.002 0.000 1.105 77 F CA 1.661 59.578 58.000 -0.138 0.000 1.239 77 F CB -0.057 38.977 39.000 0.058 0.000 0.991 77 F HN -0.134 nan 8.300 nan 0.000 0.474 78 Q N 0.233 119.877 119.800 -0.261 0.000 2.096 78 Q HA -0.250 4.093 4.340 0.005 0.000 0.204 78 Q C 1.611 177.485 176.000 -0.210 0.000 0.982 78 Q CA 2.103 57.742 55.803 -0.274 0.000 0.850 78 Q CB -0.277 28.412 28.738 -0.081 0.000 0.901 78 Q HN 0.425 nan 8.270 nan 0.000 0.422 79 D N 0.090 120.409 120.400 -0.136 0.000 2.264 79 D HA -0.094 4.550 4.640 0.005 0.000 0.208 79 D C 1.719 177.975 176.300 -0.073 0.000 0.966 79 D CA 0.789 54.740 54.000 -0.081 0.000 0.864 79 D CB 0.107 40.877 40.800 -0.049 0.000 0.933 79 D HN 0.349 nan 8.370 nan 0.000 0.499 80 L N -0.048 121.120 121.223 -0.092 0.000 2.298 80 L HA 0.146 4.489 4.340 0.005 0.000 0.209 80 L C 2.360 179.155 176.870 -0.126 0.000 1.084 80 L CA 0.432 55.249 54.840 -0.039 0.000 0.816 80 L CB -0.071 42.051 42.059 0.105 0.000 0.967 80 L HN -0.076 nan 8.230 nan 0.000 0.460 81 A N -0.095 122.532 122.820 -0.322 0.000 1.874 81 A HA -0.122 4.201 4.320 0.005 0.000 0.214 81 A C 2.309 179.774 177.584 -0.198 0.000 1.189 81 A CA 1.941 53.768 52.037 -0.350 0.000 0.615 81 A CB -0.826 17.733 19.000 -0.734 0.000 0.830 81 A HN 0.293 nan 8.150 nan 0.000 0.443 82 T N 1.058 115.517 114.554 -0.157 0.000 2.607 82 T HA -0.119 4.235 4.350 0.005 0.000 0.267 82 T C -0.130 174.564 174.700 -0.011 0.000 1.049 82 T CA 2.150 64.232 62.100 -0.030 0.000 1.162 82 T CB -1.404 67.458 68.868 -0.010 0.000 0.863 82 T HN 0.386 nan 8.240 nan 0.000 0.424 83 P HA 0.033 nan 4.420 nan 0.000 0.218 83 P C 1.638 178.920 177.300 -0.030 0.000 1.148 83 P CA 0.710 63.800 63.100 -0.017 0.000 0.822 83 P CB -0.161 31.529 31.700 -0.018 0.000 0.784 84 L N -1.206 119.975 121.223 -0.070 0.000 2.083 84 L HA -0.155 4.188 4.340 0.005 0.000 0.209 84 L C 2.257 179.050 176.870 -0.128 0.000 1.083 84 L CA 1.307 56.071 54.840 -0.128 0.000 0.752 84 L CB -0.525 41.419 42.059 -0.192 0.000 0.899 84 L HN -0.070 nan 8.230 nan 0.000 0.433 85 I N -0.825 119.695 120.570 -0.084 0.000 2.264 85 I HA -0.315 3.858 4.170 0.005 0.000 0.248 85 I C 2.311 178.479 176.117 0.085 0.000 1.111 85 I CA 1.591 62.865 61.300 -0.043 0.000 1.382 85 I CB -0.370 37.614 38.000 -0.028 0.000 1.060 85 I HN 0.278 nan 8.210 nan 0.000 0.418 86 T N -0.078 114.532 114.554 0.094 0.000 2.777 86 T HA -0.144 4.209 4.350 0.005 0.000 0.266 86 T C 1.689 176.434 174.700 0.076 0.000 1.040 86 T CA 1.185 63.355 62.100 0.116 0.000 1.141 86 T CB -0.218 68.687 68.868 0.062 0.000 0.868 86 T HN 0.412 nan 8.240 nan 0.000 0.444 87 E N 0.628 120.838 120.200 0.015 0.000 2.150 87 E HA 0.000 4.354 4.350 0.005 0.000 0.193 87 E C 2.025 178.617 176.600 -0.014 0.000 0.985 87 E CA 0.702 57.102 56.400 0.001 0.000 0.814 87 E CB -0.220 29.468 29.700 -0.020 0.000 0.752 87 E HN 0.483 nan 8.360 nan 0.000 0.466 88 I N 0.541 121.073 120.570 -0.063 0.000 2.439 88 I HA -0.202 3.971 4.170 0.005 0.000 0.251 88 I C 2.220 178.268 176.117 -0.116 0.000 1.139 88 I CA 0.813 62.047 61.300 -0.109 0.000 1.438 88 I CB -0.183 37.700 38.000 -0.195 0.000 1.085 88 I HN 0.188 nan 8.210 nan 0.000 0.427 89 H N 0.946 120.006 119.070 -0.017 0.000 2.462 89 H HA -0.036 4.523 4.556 0.005 0.000 0.292 89 H C 1.925 177.253 175.328 -0.001 0.000 1.049 89 H CA 0.909 56.953 56.048 -0.007 0.000 1.334 89 H CB 0.184 29.944 29.762 -0.004 0.000 1.404 89 H HN 0.356 nan 8.280 nan 0.000 0.544 90 E N 0.754 121.020 120.200 0.110 0.000 2.204 90 E HA -0.108 4.245 4.350 0.005 0.000 0.194 90 E C 1.859 178.486 176.600 0.045 0.000 0.989 90 E CA 0.429 56.868 56.400 0.065 0.000 0.824 90 E CB -0.005 29.722 29.700 0.045 0.000 0.756 90 E HN 0.427 nan 8.360 nan 0.000 0.477 91 R N -0.425 120.095 120.500 0.033 0.000 2.297 91 R HA 0.058 4.401 4.340 0.005 0.000 0.197 91 R C 0.988 177.302 176.300 0.024 0.000 0.943 91 R CA 0.531 56.646 56.100 0.025 0.000 1.038 91 R CB 0.388 30.700 30.300 0.021 0.000 0.957 91 R HN 0.205 nan 8.270 nan 0.000 0.484 92 G N 1.701 110.520 108.800 0.032 0.000 2.160 92 G HA2 -0.248 3.715 3.960 0.005 0.000 0.244 92 G HA3 -0.248 3.715 3.960 0.005 0.000 0.244 92 G C -0.153 174.755 174.900 0.012 0.000 1.022 92 G CA -0.108 45.014 45.100 0.036 0.000 0.741 92 G HN 0.102 nan 8.290 nan 0.000 0.508 93 R N -1.117 119.364 120.500 -0.031 0.000 2.856 93 R HA 0.733 5.076 4.340 0.005 0.000 0.258 93 R C -0.420 175.787 176.300 -0.156 0.000 1.066 93 R CA -1.191 54.880 56.100 -0.047 0.000 1.045 93 R CB 1.342 31.628 30.300 -0.024 0.000 1.178 93 R HN 0.364 nan 8.270 nan 0.000 0.499 94 L N 3.966 125.140 121.223 -0.082 0.000 2.265 94 L HA 0.406 4.750 4.340 0.005 0.000 0.289 94 L C -2.311 174.489 176.870 -0.116 0.000 1.033 94 L CA -1.950 52.796 54.840 -0.156 0.000 0.814 94 L CB 1.292 43.325 42.059 -0.044 0.000 1.203 94 L HN 0.351 nan 8.230 nan 0.000 0.423 95 P HA 0.145 nan 4.420 nan 0.000 0.276 95 P C -1.282 175.887 177.300 -0.219 0.000 1.235 95 P CA 0.159 63.146 63.100 -0.187 0.000 0.772 95 P CB 0.379 31.919 31.700 -0.267 0.000 0.871 96 F N 3.078 122.945 119.950 -0.138 0.000 2.449 96 F HA 0.311 4.841 4.527 0.005 0.000 0.342 96 F C 0.288 176.031 175.800 -0.095 0.000 1.127 96 F CA -0.962 56.969 58.000 -0.116 0.000 0.975 96 F CB 1.776 40.711 39.000 -0.108 0.000 1.146 96 F HN 0.114 nan 8.300 nan 0.000 0.444 97 L N 6.195 127.437 121.223 0.032 0.000 2.264 97 L HA 0.623 4.966 4.340 0.005 0.000 0.287 97 L C -1.041 175.867 176.870 0.063 0.000 1.039 97 L CA -0.374 54.499 54.840 0.055 0.000 0.829 97 L CB 0.620 42.688 42.059 0.015 0.000 1.211 97 L HN 0.313 nan 8.230 nan 0.000 0.427 98 V N 5.510 125.472 119.914 0.080 0.000 2.513 98 V HA 0.890 5.013 4.120 0.005 0.000 0.299 98 V C 0.842 176.965 176.094 0.048 0.000 1.035 98 V CA 0.072 62.403 62.300 0.052 0.000 0.889 98 V CB 0.775 32.626 31.823 0.047 0.000 0.988 98 V HN 1.065 nan 8.190 nan 0.000 0.440 99 G N 3.202 112.016 108.800 0.025 0.000 2.601 99 G HA2 0.347 4.311 3.960 0.005 0.000 0.261 99 G HA3 0.347 4.311 3.960 0.005 0.000 0.261 99 G C 0.510 175.459 174.900 0.082 0.000 1.289 99 G CA -0.191 44.941 45.100 0.054 0.000 0.920 99 G HN 2.605 nan 8.290 nan 0.000 0.571 100 G N -3.237 105.624 108.800 0.103 0.000 2.712 100 G HA2 0.479 4.442 3.960 0.005 0.000 0.683 100 G HA3 0.479 4.442 3.960 0.005 0.000 0.683 100 G C 0.310 175.358 174.900 0.246 0.000 1.320 100 G CA 0.704 45.851 45.100 0.078 0.000 0.847 100 G HN 2.940 nan 8.290 nan 0.000 0.553 101 T N -1.591 113.067 114.554 0.174 0.000 2.918 101 T HA 0.620 4.973 4.350 0.005 0.000 0.283 101 T C 1.925 176.863 174.700 0.398 0.000 1.001 101 T CA 0.483 62.738 62.100 0.259 0.000 1.041 101 T CB 1.482 70.445 68.868 0.159 0.000 1.028 101 T HN 2.111 nan 8.240 nan 0.000 0.511 102 G N 0.699 109.717 108.800 0.364 0.000 2.469 102 G HA2 -0.155 3.808 3.960 0.005 0.000 0.220 102 G HA3 -0.155 3.808 3.960 0.005 0.000 0.220 102 G C 1.348 176.613 174.900 0.607 0.000 1.136 102 G CA 0.687 46.170 45.100 0.638 0.000 0.759 102 G HN 0.739 nan 8.290 nan 0.000 0.562 103 L N -1.093 120.363 121.223 0.388 0.000 2.012 103 L HA -0.146 4.197 4.340 0.005 0.000 0.210 103 L C 2.719 179.849 176.870 0.433 0.000 1.073 103 L CA 1.295 56.355 54.840 0.366 0.000 0.748 103 L CB -0.281 41.949 42.059 0.284 0.000 0.891 103 L HN 0.253 nan 8.230 nan 0.000 0.431 104 Y N -1.064 119.366 120.300 0.217 0.000 2.286 104 Y HA -0.154 4.401 4.550 0.009 0.000 0.293 104 Y C 2.423 178.551 175.900 0.381 0.000 1.124 104 Y CA 1.199 59.426 58.100 0.212 0.000 1.178 104 Y CB -0.855 37.456 38.460 -0.249 0.000 1.010 104 Y HN 0.088 nan 8.280 nan 0.000 0.536 105 V N -1.366 118.841 119.914 0.488 0.000 2.379 105 V HA -0.173 3.950 4.120 0.005 0.000 0.245 105 V C 1.859 178.134 176.094 0.302 0.000 1.044 105 V CA 2.081 64.617 62.300 0.393 0.000 1.036 105 V CB -0.693 31.345 31.823 0.359 0.000 0.664 105 V HN 0.219 nan 8.190 nan 0.000 0.453 106 N N 1.681 120.612 118.700 0.386 0.000 2.223 106 N HA 0.001 4.744 4.740 0.005 0.000 0.185 106 N C 1.893 177.520 175.510 0.196 0.000 1.016 106 N CA 1.883 55.144 53.050 0.351 0.000 0.863 106 N CB -0.635 38.245 38.487 0.654 0.000 0.983 106 N HN 0.658 nan 8.380 nan 0.000 0.429 107 A N 0.216 123.232 122.820 0.326 0.000 1.969 107 A HA -0.033 4.290 4.320 0.005 0.000 0.218 107 A C 2.386 180.004 177.584 0.056 0.000 1.169 107 A CA 1.054 53.248 52.037 0.263 0.000 0.635 107 A CB -0.432 18.773 19.000 0.342 0.000 0.810 107 A HN 0.112 nan 8.150 nan 0.000 0.445 108 V N 0.655 120.633 119.914 0.108 0.000 2.379 108 V HA -0.160 3.963 4.120 0.005 0.000 0.243 108 V C 2.369 178.477 176.094 0.023 0.000 1.035 108 V CA 1.617 63.945 62.300 0.047 0.000 1.035 108 V CB -0.615 31.248 31.823 0.067 0.000 0.673 108 V HN 0.761 nan 8.190 nan 0.000 0.457 109 I N -1.910 118.611 120.570 -0.083 0.000 3.001 109 I HA -0.095 4.078 4.170 0.005 0.000 0.268 109 I C 1.804 177.740 176.117 -0.302 0.000 1.267 109 I CA 1.726 62.929 61.300 -0.162 0.000 1.472 109 I CB -0.578 37.233 38.000 -0.314 0.000 1.089 109 I HN 0.368 nan 8.210 nan 0.000 0.468 110 H N 0.120 119.048 119.070 -0.236 0.000 2.986 110 H HA 0.246 4.805 4.556 0.005 0.000 0.267 110 H C -0.064 175.038 175.328 -0.377 0.000 1.072 110 H CA -0.299 55.495 56.048 -0.424 0.000 1.202 110 H CB 0.509 29.707 29.762 -0.940 0.000 1.535 110 H HN 0.139 nan 8.280 nan 0.000 0.522 111 Q N 0.263 119.971 119.800 -0.153 0.000 2.451 111 Q HA -0.188 4.155 4.340 0.005 0.000 0.305 111 Q C -0.962 175.050 176.000 0.020 0.000 1.345 111 Q CA 0.460 56.231 55.803 -0.053 0.000 0.854 111 Q CB -2.197 26.509 28.738 -0.053 0.000 1.162 111 Q HN 0.374 nan 8.270 nan 0.000 0.440 112 F N 1.053 121.064 119.950 0.101 0.000 2.629 112 F HA -0.070 4.462 4.527 0.008 0.000 0.377 112 F C 2.227 178.044 175.800 0.028 0.000 1.101 112 F CA 0.636 58.675 58.000 0.065 0.000 1.301 112 F CB 0.072 39.115 39.000 0.072 0.000 1.062 112 F HN 0.273 nan 8.300 nan 0.000 0.583 113 N N 2.817 121.656 118.700 0.233 0.000 2.011 113 N HA -0.241 4.502 4.740 0.005 0.000 0.199 113 N C 0.764 176.324 175.510 0.083 0.000 1.047 113 N CA 1.567 54.683 53.050 0.110 0.000 0.863 113 N CB -0.124 38.404 38.487 0.068 0.000 1.056 113 N HN 0.678 nan 8.380 nan 0.000 0.427 114 L N -0.544 120.720 121.223 0.069 0.000 3.717 114 L HA -0.173 4.170 4.340 0.005 0.000 0.411 114 L C 0.324 177.199 176.870 0.008 0.000 1.233 114 L CA 0.010 54.869 54.840 0.031 0.000 0.917 114 L CB -2.031 40.054 42.059 0.044 0.000 1.902 114 L HN 0.367 nan 8.230 nan 0.000 0.894 115 G N -0.504 108.300 108.800 0.006 0.000 2.425 115 G HA2 0.463 4.426 3.960 0.005 0.000 0.302 115 G HA3 0.463 4.426 3.960 0.005 0.000 0.302 115 G C 0.135 175.029 174.900 -0.009 0.000 1.159 115 G CA -0.472 44.627 45.100 -0.000 0.000 0.865 115 G HN 0.177 nan 8.290 nan 0.000 0.515 116 D N -0.570 119.826 120.400 -0.008 0.000 2.349 116 D HA 0.103 4.746 4.640 0.005 0.000 0.239 116 D C -0.198 176.096 176.300 -0.011 0.000 1.315 116 D CA 0.616 54.610 54.000 -0.009 0.000 0.937 116 D CB 1.073 41.870 40.800 -0.005 0.000 1.133 116 D HN 0.000 nan 8.370 nan 0.000 0.489 117 I N 0.521 121.084 120.570 -0.011 0.000 2.466 117 I HA 0.239 4.412 4.170 0.005 0.000 0.279 117 I C 0.153 176.266 176.117 -0.006 0.000 1.033 117 I CA -0.263 61.029 61.300 -0.013 0.000 1.123 117 I CB 1.208 39.197 38.000 -0.018 0.000 1.237 117 I HN 0.123 nan 8.210 nan 0.000 0.460 118 R N 4.236 124.734 120.500 -0.003 0.000 2.750 118 R HA 0.908 5.251 4.340 0.005 0.000 0.281 118 R C -0.895 175.411 176.300 0.009 0.000 0.972 118 R CA -0.825 55.278 56.100 0.005 0.000 0.912 118 R CB 1.834 32.139 30.300 0.009 0.000 1.187 118 R HN 0.610 nan 8.270 nan 0.000 0.464 119 A N 2.769 125.602 122.820 0.021 0.000 2.409 119 A HA 0.110 4.434 4.320 0.005 0.000 0.267 119 A C -0.451 177.165 177.584 0.053 0.000 1.127 119 A CA -0.303 51.757 52.037 0.037 0.000 0.795 119 A CB 0.440 19.475 19.000 0.058 0.000 1.061 119 A HN 0.768 nan 8.150 nan 0.000 0.502 120 D N 2.601 123.036 120.400 0.058 0.000 2.472 120 D HA -0.064 4.579 4.640 0.005 0.000 0.248 120 D C 1.501 177.868 176.300 0.112 0.000 1.174 120 D CA 0.243 54.288 54.000 0.075 0.000 0.883 120 D CB 0.745 41.589 40.800 0.073 0.000 1.149 120 D HN 0.650 nan 8.370 nan 0.000 0.488 121 E N 3.234 123.484 120.200 0.084 0.000 2.265 121 E HA -0.218 4.135 4.350 0.005 0.000 0.196 121 E C 0.440 177.112 176.600 0.120 0.000 0.996 121 E CA 0.908 57.357 56.400 0.083 0.000 0.832 121 E CB 0.021 29.748 29.700 0.045 0.000 0.756 121 E HN 0.503 nan 8.360 nan 0.000 0.491 122 D N 0.453 120.936 120.400 0.139 0.000 2.123 122 D HA -0.130 4.513 4.640 0.005 0.000 0.200 122 D C 1.831 178.253 176.300 0.203 0.000 0.976 122 D CA 0.909 55.017 54.000 0.180 0.000 0.831 122 D CB -0.620 40.268 40.800 0.147 0.000 0.974 122 D HN 0.329 nan 8.370 nan 0.000 0.469 123 Y N 1.610 121.949 120.300 0.064 0.000 2.224 123 Y HA -0.164 4.385 4.550 -0.002 0.000 0.289 123 Y C 2.457 178.391 175.900 0.057 0.000 1.146 123 Y CA 1.323 59.448 58.100 0.042 0.000 1.182 123 Y CB 0.191 38.662 38.460 0.020 0.000 0.983 123 Y HN -0.213 nan 8.280 nan 0.000 0.524 124 R N -0.469 120.085 120.500 0.089 0.000 2.075 124 R HA -0.225 4.118 4.340 0.005 0.000 0.232 124 R C 2.302 178.626 176.300 0.039 0.000 1.126 124 R CA 1.892 58.003 56.100 0.017 0.000 0.963 124 R CB -0.888 29.464 30.300 0.086 0.000 0.858 124 R HN 0.598 nan 8.270 nan 0.000 0.435 125 H N -0.042 119.018 119.070 -0.017 0.000 2.387 125 H HA -0.143 4.415 4.556 0.003 0.000 0.299 125 H C 1.959 177.270 175.328 -0.029 0.000 1.090 125 H CA 1.740 57.783 56.048 -0.008 0.000 1.332 125 H CB 0.145 29.915 29.762 0.012 0.000 1.386 125 H HN 0.374 nan 8.280 nan 0.000 0.516 126 E N 0.577 120.711 120.200 -0.109 0.000 2.077 126 E HA -0.156 4.197 4.350 0.005 0.000 0.193 126 E C 2.407 178.918 176.600 -0.148 0.000 0.989 126 E CA 0.978 57.270 56.400 -0.181 0.000 0.800 126 E CB 0.039 29.652 29.700 -0.144 0.000 0.746 126 E HN 0.531 nan 8.360 nan 0.000 0.452 127 L N 0.512 121.590 121.223 -0.241 0.000 2.056 127 L HA -0.144 4.200 4.340 0.005 0.000 0.207 127 L C 2.450 179.334 176.870 0.022 0.000 1.078 127 L CA 1.259 56.002 54.840 -0.162 0.000 0.749 127 L CB -0.392 41.507 42.059 -0.266 0.000 0.901 127 L HN 0.159 nan 8.230 nan 0.000 0.433 128 E N 0.427 120.636 120.200 0.016 0.000 2.077 128 E HA -0.213 4.140 4.350 0.005 0.000 0.193 128 E C 2.317 178.924 176.600 0.012 0.000 0.989 128 E CA 1.193 57.621 56.400 0.045 0.000 0.800 128 E CB -0.196 29.557 29.700 0.088 0.000 0.746 128 E HN 0.488 nan 8.360 nan 0.000 0.452 129 A N 0.797 123.604 122.820 -0.022 0.000 1.972 129 A HA -0.176 4.147 4.320 0.005 0.000 0.219 129 A C 1.940 179.495 177.584 -0.049 0.000 1.169 129 A CA 0.952 52.944 52.037 -0.075 0.000 0.635 129 A CB -0.634 18.263 19.000 -0.172 0.000 0.810 129 A HN 0.318 nan 8.150 nan 0.000 0.446 130 F N -0.181 119.713 119.950 -0.092 0.000 2.084 130 F HA -0.108 4.424 4.527 0.007 0.000 0.296 130 F C 2.257 178.061 175.800 0.007 0.000 1.111 130 F CA 1.888 59.888 58.000 -0.000 0.000 1.224 130 F CB -0.216 38.798 39.000 0.025 0.000 0.991 130 F HN 0.058 nan 8.300 nan 0.000 0.471 131 V N 1.061 121.105 119.914 0.217 0.000 2.720 131 V HA -0.264 3.859 4.120 0.005 0.000 0.256 131 V C 2.027 178.055 176.094 -0.109 0.000 1.082 131 V CA 2.367 64.716 62.300 0.082 0.000 1.101 131 V CB -0.832 31.011 31.823 0.033 0.000 0.693 131 V HN 0.610 nan 8.190 nan 0.000 0.479 132 N N -1.231 117.377 118.700 -0.152 0.000 2.409 132 N HA -0.060 4.683 4.740 0.005 0.000 0.174 132 N C 1.824 177.171 175.510 -0.272 0.000 1.037 132 N CA 1.160 54.095 53.050 -0.192 0.000 0.898 132 N CB 0.436 38.830 38.487 -0.153 0.000 1.010 132 N HN 0.434 nan 8.380 nan 0.000 0.445 133 S N -0.600 114.850 115.700 -0.417 0.000 2.446 133 S HA 0.105 4.578 4.470 0.005 0.000 0.225 133 S C -0.457 173.560 174.600 -0.972 0.000 1.016 133 S CA 0.674 58.440 58.200 -0.725 0.000 0.943 133 S CB 0.107 62.732 63.200 -0.959 0.000 0.786 133 S HN 0.303 nan 8.310 nan 0.000 0.508 134 Y N -0.320 119.761 120.300 -0.365 0.000 2.634 134 Y HA 0.587 5.139 4.550 0.004 0.000 0.340 134 Y C 0.881 176.661 175.900 -0.200 0.000 1.058 134 Y CA -1.563 56.336 58.100 -0.336 0.000 1.081 134 Y CB -0.085 38.029 38.460 -0.578 0.000 1.295 134 Y HN 0.020 nan 8.280 nan 0.000 0.487 135 G N 0.121 108.959 108.800 0.063 0.000 2.760 135 G HA2 0.141 4.105 3.960 0.005 0.000 0.236 135 G HA3 0.141 4.105 3.960 0.005 0.000 0.236 135 G C 0.834 175.771 174.900 0.061 0.000 1.243 135 G CA 0.098 45.218 45.100 0.035 0.000 0.850 135 G HN 0.649 nan 8.290 nan 0.000 0.595 136 V N 0.525 120.461 119.914 0.037 0.000 2.788 136 V HA -0.070 4.054 4.120 0.005 0.000 0.251 136 V C 2.699 178.862 176.094 0.115 0.000 1.068 136 V CA 2.460 64.802 62.300 0.069 0.000 1.090 136 V CB -0.288 31.558 31.823 0.039 0.000 0.710 136 V HN 0.931 nan 8.190 nan 0.000 0.467 137 Q N -0.148 119.695 119.800 0.072 0.000 2.389 137 Q HA 0.097 4.440 4.340 0.005 0.000 0.204 137 Q C 1.986 178.088 176.000 0.169 0.000 0.944 137 Q CA 1.371 57.224 55.803 0.085 0.000 0.908 137 Q CB -0.373 28.363 28.738 -0.003 0.000 1.002 137 Q HN 0.523 nan 8.270 nan 0.000 0.493 138 A N 1.360 124.281 122.820 0.169 0.000 1.930 138 A HA -0.096 4.227 4.320 0.005 0.000 0.217 138 A C 2.051 179.844 177.584 0.349 0.000 1.175 138 A CA 1.142 53.309 52.037 0.217 0.000 0.627 138 A CB -0.527 18.576 19.000 0.171 0.000 0.815 138 A HN 0.436 nan 8.150 nan 0.000 0.443 139 L N -1.076 120.387 121.223 0.400 0.000 2.201 139 L HA -0.127 4.216 4.340 0.005 0.000 0.212 139 L C 2.246 179.202 176.870 0.143 0.000 1.105 139 L CA 2.198 57.218 54.840 0.301 0.000 0.775 139 L CB -0.652 41.590 42.059 0.306 0.000 0.913 139 L HN 0.612 nan 8.230 nan 0.000 0.440 140 H N -0.736 118.390 119.070 0.092 0.000 2.363 140 H HA -0.094 4.465 4.556 0.006 0.000 0.301 140 H C 1.352 176.702 175.328 0.037 0.000 1.074 140 H CA 1.589 57.669 56.048 0.053 0.000 1.354 140 H CB 0.291 30.081 29.762 0.046 0.000 1.397 140 H HN 0.387 nan 8.280 nan 0.000 0.516 141 D N 0.768 121.264 120.400 0.161 0.000 2.178 141 D HA -0.139 4.505 4.640 0.005 0.000 0.202 141 D C 2.195 178.499 176.300 0.006 0.000 0.974 141 D CA 0.652 54.705 54.000 0.087 0.000 0.841 141 D CB -0.021 40.837 40.800 0.096 0.000 0.953 141 D HN 0.401 nan 8.370 nan 0.000 0.478 142 K N 0.745 121.137 120.400 -0.014 0.000 2.032 142 K HA -0.122 4.201 4.320 0.005 0.000 0.209 142 K C 2.055 178.596 176.600 -0.097 0.000 1.048 142 K CA 0.698 56.929 56.287 -0.094 0.000 0.927 142 K CB -0.071 32.281 32.500 -0.247 0.000 0.712 142 K HN 0.074 nan 8.250 nan 0.000 0.441 143 L N 0.770 121.924 121.223 -0.116 0.000 2.156 143 L HA -0.078 4.265 4.340 0.005 0.000 0.208 143 L C 2.186 178.983 176.870 -0.122 0.000 1.095 143 L CA 1.655 56.422 54.840 -0.122 0.000 0.770 143 L CB -0.756 41.209 42.059 -0.157 0.000 0.914 143 L HN 0.271 nan 8.230 nan 0.000 0.439 144 S N -0.149 115.466 115.700 -0.141 0.000 2.399 144 S HA -0.221 4.252 4.470 0.005 0.000 0.231 144 S C 1.967 176.541 174.600 -0.043 0.000 1.022 144 S CA 1.386 59.531 58.200 -0.091 0.000 0.983 144 S CB -0.145 63.029 63.200 -0.045 0.000 0.803 144 S HN 0.471 nan 8.310 nan 0.000 0.480 145 K N -0.101 120.276 120.400 -0.038 0.000 2.365 145 K HA 0.131 4.454 4.320 0.005 0.000 0.197 145 K C 1.481 178.064 176.600 -0.029 0.000 1.042 145 K CA 0.438 56.710 56.287 -0.025 0.000 0.987 145 K CB 0.021 32.508 32.500 -0.022 0.000 0.779 145 K HN 0.349 nan 8.250 nan 0.000 0.484 146 I N 0.842 121.388 120.570 -0.039 0.000 4.057 146 I HA 0.053 4.226 4.170 0.005 0.000 0.334 146 I C -0.872 175.225 176.117 -0.033 0.000 1.308 146 I CA 0.517 61.797 61.300 -0.035 0.000 1.125 146 I CB 0.472 38.450 38.000 -0.036 0.000 1.034 146 I HN 0.082 nan 8.210 nan 0.000 0.401 147 D N 0.546 120.923 120.400 -0.038 0.000 2.732 147 D HA 0.065 4.709 4.640 0.005 0.000 0.203 147 D C -2.115 174.161 176.300 -0.039 0.000 1.342 147 D CA -0.545 53.435 54.000 -0.034 0.000 1.190 147 D CB 0.766 41.546 40.800 -0.033 0.000 1.406 147 D HN -0.034 nan 8.370 nan 0.000 0.597 148 P HA -0.194 nan 4.420 nan 0.000 0.218 148 P C 1.447 178.742 177.300 -0.008 0.000 1.148 148 P CA 0.800 63.889 63.100 -0.017 0.000 0.822 148 P CB 0.508 32.207 31.700 -0.002 0.000 0.784 149 K N 0.486 120.882 120.400 -0.007 0.000 2.009 149 K HA -0.157 4.166 4.320 0.005 0.000 0.210 149 K C 2.184 178.784 176.600 0.001 0.000 1.049 149 K CA 1.806 58.093 56.287 0.001 0.000 0.929 149 K CB -0.617 31.882 32.500 -0.001 0.000 0.714 149 K HN -0.021 nan 8.250 nan 0.000 0.440 150 A N 0.989 123.801 122.820 -0.012 0.000 1.898 150 A HA -0.059 4.264 4.320 0.005 0.000 0.216 150 A C 2.327 179.899 177.584 -0.020 0.000 1.181 150 A CA 1.782 53.812 52.037 -0.013 0.000 0.620 150 A CB -0.783 18.203 19.000 -0.024 0.000 0.819 150 A HN 0.524 nan 8.150 nan 0.000 0.442 151 A N 0.224 123.006 122.820 -0.064 0.000 1.859 151 A HA 0.066 4.389 4.320 0.005 0.000 0.217 151 A C 2.469 180.090 177.584 0.061 0.000 1.198 151 A CA 2.404 54.353 52.037 -0.146 0.000 0.629 151 A CB -1.279 17.588 19.000 -0.222 0.000 0.830 151 A HN 1.255 nan 8.150 nan 0.000 0.446 152 A N -0.903 121.967 122.820 0.085 0.000 2.234 152 A HA 0.249 4.572 4.320 0.005 0.000 0.216 152 A C 2.003 179.650 177.584 0.105 0.000 1.167 152 A CA 1.715 53.825 52.037 0.123 0.000 0.698 152 A CB -0.681 18.364 19.000 0.076 0.000 0.779 152 A HN 1.163 nan 8.150 nan 0.000 0.475 153 A N -0.972 121.899 122.820 0.085 0.000 2.308 153 A HA 0.545 4.869 4.320 0.005 0.000 0.217 153 A C 0.497 178.136 177.584 0.092 0.000 1.216 153 A CA 0.101 52.179 52.037 0.068 0.000 0.864 153 A CB -0.037 18.986 19.000 0.039 0.000 0.902 153 A HN 0.397 nan 8.150 nan 0.000 0.499 154 I N -0.773 119.891 120.570 0.157 0.000 2.534 154 I HA 0.199 4.372 4.170 0.005 0.000 0.288 154 I C -0.175 176.120 176.117 0.296 0.000 1.077 154 I CA -0.632 60.781 61.300 0.189 0.000 1.051 154 I CB 1.702 39.794 38.000 0.153 0.000 1.234 154 I HN 0.238 nan 8.210 nan 0.000 0.425 155 H N 7.635 126.755 119.070 0.084 0.000 2.964 155 H HA 0.064 4.623 4.556 0.005 0.000 0.328 155 H C -1.407 173.923 175.328 0.003 0.000 1.030 155 H CA -1.219 54.837 56.048 0.014 0.000 1.445 155 H CB 1.430 31.195 29.762 0.004 0.000 1.449 155 H HN 0.367 nan 8.280 nan 0.000 0.581 156 P HA -0.161 nan 4.420 nan 0.000 0.220 156 P C 0.494 177.689 177.300 -0.175 0.000 1.144 156 P CA 1.210 64.082 63.100 -0.380 0.000 0.800 156 P CB 0.310 31.619 31.700 -0.651 0.000 0.772 157 N N -0.578 117.906 118.700 -0.359 0.000 2.515 157 N HA -0.065 4.678 4.740 0.005 0.000 0.185 157 N C 0.832 176.376 175.510 0.058 0.000 1.109 157 N CA 0.364 53.341 53.050 -0.121 0.000 0.903 157 N CB -0.733 37.656 38.487 -0.164 0.000 0.969 157 N HN 0.022 nan 8.380 nan 0.000 0.450 158 N N 0.612 119.341 118.700 0.049 0.000 3.209 158 N HA -0.027 4.716 4.740 0.005 0.000 0.309 158 N C 0.409 175.916 175.510 -0.005 0.000 1.384 158 N CA -0.357 52.698 53.050 0.009 0.000 1.173 158 N CB -0.377 38.138 38.487 0.047 0.000 1.460 158 N HN 0.334 nan 8.380 nan 0.000 0.534 159 Y N -0.282 120.048 120.300 0.050 0.000 2.315 159 Y HA -0.102 4.450 4.550 0.004 0.000 0.288 159 Y C 2.093 178.022 175.900 0.048 0.000 1.154 159 Y CA 0.843 58.978 58.100 0.058 0.000 1.229 159 Y CB -0.275 38.216 38.460 0.051 0.000 0.980 159 Y HN 0.066 nan 8.280 nan 0.000 0.540 160 R N 1.189 121.303 120.500 -0.643 0.000 2.081 160 R HA -0.089 4.255 4.340 0.005 0.000 0.235 160 R C 2.528 178.755 176.300 -0.122 0.000 1.131 160 R CA 1.803 57.672 56.100 -0.385 0.000 0.960 160 R CB -0.499 29.520 30.300 -0.468 0.000 0.856 160 R HN 0.513 nan 8.270 nan 0.000 0.436 161 R N -0.610 119.831 120.500 -0.097 0.000 2.193 161 R HA -0.001 4.342 4.340 0.005 0.000 0.213 161 R C 1.599 177.906 176.300 0.011 0.000 1.055 161 R CA 0.906 56.990 56.100 -0.026 0.000 0.995 161 R CB 0.133 30.427 30.300 -0.011 0.000 0.893 161 R HN 0.106 nan 8.270 nan 0.000 0.459 162 V N 0.766 120.703 119.914 0.038 0.000 2.407 162 V HA -0.175 3.949 4.120 0.005 0.000 0.245 162 V C 2.197 178.316 176.094 0.041 0.000 1.041 162 V CA 1.400 63.730 62.300 0.050 0.000 1.040 162 V CB -0.207 31.680 31.823 0.106 0.000 0.671 162 V HN 0.309 nan 8.190 nan 0.000 0.455 163 I N 0.182 120.791 120.570 0.063 0.000 2.286 163 I HA -0.247 3.926 4.170 0.005 0.000 0.248 163 I C 2.733 178.878 176.117 0.045 0.000 1.115 163 I CA 1.525 62.856 61.300 0.052 0.000 1.392 163 I CB -0.323 37.727 38.000 0.084 0.000 1.065 163 I HN 0.273 nan 8.210 nan 0.000 0.418 164 R N 1.840 122.361 120.500 0.035 0.000 2.081 164 R HA -0.147 4.196 4.340 0.005 0.000 0.235 164 R C 2.178 178.500 176.300 0.036 0.000 1.131 164 R CA 2.014 58.134 56.100 0.033 0.000 0.960 164 R CB -0.760 29.549 30.300 0.015 0.000 0.856 164 R HN 0.316 nan 8.270 nan 0.000 0.436 165 A N 0.564 123.398 122.820 0.025 0.000 1.902 165 A HA -0.076 4.247 4.320 0.005 0.000 0.217 165 A C 2.282 179.884 177.584 0.032 0.000 1.181 165 A CA 1.624 53.671 52.037 0.016 0.000 0.623 165 A CB -0.625 18.373 19.000 -0.003 0.000 0.818 165 A HN 0.374 nan 8.150 nan 0.000 0.443 166 L N -0.750 120.504 121.223 0.052 0.000 2.201 166 L HA -0.156 4.187 4.340 0.005 0.000 0.212 166 L C 2.477 179.476 176.870 0.215 0.000 1.105 166 L CA 1.290 56.196 54.840 0.110 0.000 0.775 166 L CB -0.514 41.602 42.059 0.095 0.000 0.913 166 L HN 0.467 nan 8.230 nan 0.000 0.440 167 E N 0.350 120.666 120.200 0.194 0.000 2.076 167 E HA -0.139 4.215 4.350 0.005 0.000 0.190 167 E C 2.332 178.974 176.600 0.071 0.000 0.979 167 E CA 0.914 57.438 56.400 0.207 0.000 0.807 167 E CB -0.012 29.790 29.700 0.170 0.000 0.761 167 E HN 0.472 nan 8.360 nan 0.000 0.454 168 I N 1.219 121.817 120.570 0.046 0.000 2.286 168 I HA -0.274 3.899 4.170 0.005 0.000 0.248 168 I C 2.354 178.465 176.117 -0.010 0.000 1.115 168 I CA 1.088 62.395 61.300 0.012 0.000 1.392 168 I CB -0.201 37.805 38.000 0.009 0.000 1.065 168 I HN 0.113 nan 8.210 nan 0.000 0.418 169 I N 0.571 121.137 120.570 -0.007 0.000 2.202 169 I HA -0.298 3.875 4.170 0.005 0.000 0.242 169 I C 2.630 178.705 176.117 -0.069 0.000 1.091 169 I CA 1.256 62.539 61.300 -0.030 0.000 1.368 169 I CB -0.448 37.541 38.000 -0.019 0.000 1.058 169 I HN 0.188 nan 8.210 nan 0.000 0.410 170 K N 1.372 121.705 120.400 -0.111 0.000 2.281 170 K HA -0.171 4.152 4.320 0.005 0.000 0.203 170 K C 2.087 178.587 176.600 -0.167 0.000 1.046 170 K CA 1.217 57.362 56.287 -0.238 0.000 0.938 170 K CB -0.025 32.144 32.500 -0.551 0.000 0.737 170 K HN 0.345 nan 8.250 nan 0.000 0.458 171 L N -0.053 121.110 121.223 -0.100 0.000 2.056 171 L HA -0.111 4.232 4.340 0.005 0.000 0.207 171 L C 2.249 179.081 176.870 -0.064 0.000 1.078 171 L CA 1.351 56.148 54.840 -0.071 0.000 0.749 171 L CB -0.293 41.742 42.059 -0.041 0.000 0.901 171 L HN 0.143 nan 8.230 nan 0.000 0.433 172 T N -0.286 114.233 114.554 -0.058 0.000 3.380 172 T HA 0.175 4.529 4.350 0.005 0.000 0.250 172 T C 0.548 175.215 174.700 -0.055 0.000 1.082 172 T CA 0.081 62.151 62.100 -0.050 0.000 0.968 172 T CB -0.528 68.316 68.868 -0.040 0.000 1.027 172 T HN 0.359 nan 8.240 nan 0.000 0.575 189 P HA 0.178 nan 4.420 nan 0.000 0.245 189 P C -0.201 176.898 177.300 -0.335 0.000 1.206 189 P CA 0.282 63.219 63.100 -0.271 0.000 0.781 189 P CB -0.023 31.439 31.700 -0.397 0.000 0.994 190 Y N 0.309 120.561 120.300 -0.080 0.000 2.432 190 Y HA 0.320 4.872 4.550 0.004 0.000 0.322 190 Y C 1.291 177.140 175.900 -0.084 0.000 1.246 190 Y CA -1.110 56.939 58.100 -0.086 0.000 1.268 190 Y CB 0.296 38.703 38.460 -0.088 0.000 1.276 190 Y HN -0.234 nan 8.280 nan 0.000 0.499 191 N N 2.583 121.343 118.700 0.100 0.000 2.868 191 N HA 0.094 4.837 4.740 0.005 0.000 0.252 191 N C -1.499 174.011 175.510 -0.000 0.000 1.130 191 N CA -0.028 53.029 53.050 0.012 0.000 1.026 191 N CB -0.411 38.065 38.487 -0.019 0.000 1.335 191 N HN 0.674 nan 8.380 nan 0.000 0.516 192 L N 2.834 124.056 121.223 -0.002 0.000 2.334 192 L HA 0.559 4.902 4.340 0.005 0.000 0.277 192 L C -0.577 176.252 176.870 -0.069 0.000 1.075 192 L CA -0.464 54.345 54.840 -0.052 0.000 0.804 192 L CB 1.175 43.207 42.059 -0.045 0.000 1.174 192 L HN 0.054 nan 8.230 nan 0.000 0.438 196 G N 4.702 113.114 108.800 -0.648 0.000 2.513 196 G HA2 0.729 4.692 3.960 0.005 0.000 0.317 196 G HA3 0.729 4.692 3.960 0.005 0.000 0.317 196 G C -1.234 173.583 174.900 -0.139 0.000 1.277 196 G CA -0.908 43.608 45.100 -0.974 0.000 0.955 196 G HN 0.617 nan 8.290 nan 0.000 0.484 197 L N 2.138 123.411 121.223 0.083 0.000 2.287 197 L HA 0.551 4.894 4.340 0.005 0.000 0.287 197 L C 0.218 177.338 176.870 0.416 0.000 1.022 197 L CA -0.598 54.401 54.840 0.266 0.000 0.814 197 L CB 1.702 43.843 42.059 0.137 0.000 1.217 197 L HN 0.511 nan 8.230 nan 0.000 0.420 201 R N 1.474 121.853 120.500 -0.201 0.000 2.171 201 R HA -0.235 4.108 4.340 0.005 0.000 0.232 201 R C 1.047 177.070 176.300 -0.462 0.000 1.116 201 R CA 2.837 58.703 56.100 -0.390 0.000 0.901 201 R CB -0.480 29.624 30.300 -0.327 0.000 0.850 201 R HN 0.578 nan 8.270 nan 0.000 0.431 202 D N -0.647 119.608 120.400 -0.242 0.000 2.158 202 D HA -0.134 4.509 4.640 0.005 0.000 0.197 202 D C 1.990 178.269 176.300 -0.036 0.000 0.995 202 D CA 1.526 55.464 54.000 -0.103 0.000 0.846 202 D CB -0.352 40.428 40.800 -0.034 0.000 0.941 202 D HN 0.153 nan 8.370 nan 0.000 0.456 203 V N 0.817 120.703 119.914 -0.046 0.000 2.261 203 V HA -0.211 3.912 4.120 0.005 0.000 0.246 203 V C 2.476 178.584 176.094 0.024 0.000 1.047 203 V CA 1.193 63.492 62.300 -0.001 0.000 1.015 203 V CB -0.525 31.296 31.823 -0.003 0.000 0.642 203 V HN 0.140 nan 8.190 nan 0.000 0.446 204 L N -0.823 120.394 121.223 -0.009 0.000 2.042 204 L HA -0.205 4.138 4.340 0.005 0.000 0.210 204 L C 2.384 179.361 176.870 0.179 0.000 1.076 204 L CA 2.177 57.048 54.840 0.051 0.000 0.749 204 L CB -0.768 41.293 42.059 0.002 0.000 0.893 204 L HN 0.311 nan 8.230 nan 0.000 0.432 205 Y N 0.225 120.545 120.300 0.034 0.000 2.145 205 Y HA -0.220 4.333 4.550 0.005 0.000 0.286 205 Y C 2.561 178.475 175.900 0.024 0.000 1.145 205 Y CA 1.227 59.345 58.100 0.030 0.000 1.148 205 Y CB -1.184 37.290 38.460 0.024 0.000 0.981 205 Y HN 0.309 nan 8.280 nan 0.000 0.507 206 D N -0.374 120.140 120.400 0.191 0.000 2.123 206 D HA -0.147 4.496 4.640 0.005 0.000 0.196 206 D C 2.283 178.632 176.300 0.081 0.000 0.992 206 D CA 1.234 55.297 54.000 0.105 0.000 0.833 206 D CB -0.309 40.535 40.800 0.074 0.000 0.954 206 D HN 0.262 nan 8.370 nan 0.000 0.455 207 R N -0.095 120.457 120.500 0.086 0.000 2.148 207 R HA 0.048 4.391 4.340 0.005 0.000 0.227 207 R C 2.326 178.668 176.300 0.070 0.000 1.103 207 R CA 0.475 56.616 56.100 0.068 0.000 0.983 207 R CB -0.066 30.275 30.300 0.069 0.000 0.874 207 R HN 0.266 nan 8.270 nan 0.000 0.451 208 I N 0.798 121.425 120.570 0.097 0.000 2.406 208 I HA -0.205 3.968 4.170 0.005 0.000 0.249 208 I C 1.502 177.642 176.117 0.038 0.000 1.122 208 I CA 0.812 62.160 61.300 0.080 0.000 1.431 208 I CB -0.201 37.869 38.000 0.116 0.000 1.087 208 I HN 0.153 nan 8.210 nan 0.000 0.424 209 N N 0.967 119.688 118.700 0.035 0.000 2.142 209 N HA -0.193 4.550 4.740 0.005 0.000 0.186 209 N C 1.946 177.457 175.510 0.002 0.000 1.023 209 N CA 1.029 54.083 53.050 0.007 0.000 0.852 209 N CB -0.401 38.091 38.487 0.008 0.000 0.998 209 N HN 0.201 nan 8.380 nan 0.000 0.424 210 R N 1.811 122.319 120.500 0.014 0.000 2.115 210 R HA 0.103 4.446 4.340 0.005 0.000 0.230 210 R C 2.012 178.312 176.300 -0.000 0.000 1.111 210 R CA 0.980 57.083 56.100 0.005 0.000 0.976 210 R CB -0.350 29.957 30.300 0.012 0.000 0.870 210 R HN 0.072 nan 8.270 nan 0.000 0.445 211 R N 0.009 120.514 120.500 0.007 0.000 2.081 211 R HA -0.072 4.271 4.340 0.005 0.000 0.235 211 R C 1.958 178.247 176.300 -0.018 0.000 1.131 211 R CA 1.728 57.829 56.100 0.001 0.000 0.960 211 R CB -0.393 29.916 30.300 0.015 0.000 0.856 211 R HN 0.201 nan 8.270 nan 0.000 0.436 212 V N 1.671 121.571 119.914 -0.024 0.000 2.295 212 V HA -0.257 3.866 4.120 0.005 0.000 0.246 212 V C 1.858 177.923 176.094 -0.049 0.000 1.049 212 V CA 2.097 64.370 62.300 -0.045 0.000 1.024 212 V CB -0.497 31.297 31.823 -0.048 0.000 0.648 212 V HN 0.313 nan 8.190 nan 0.000 0.447 213 D N -0.550 119.827 120.400 -0.038 0.000 2.123 213 D HA -0.138 4.506 4.640 0.005 0.000 0.196 213 D C 1.526 177.804 176.300 -0.038 0.000 0.992 213 D CA 0.812 54.788 54.000 -0.040 0.000 0.833 213 D CB -0.240 40.543 40.800 -0.029 0.000 0.954 213 D HN 0.536 nan 8.370 nan 0.000 0.455 217 E N 1.048 121.222 120.200 -0.043 0.000 2.077 217 E HA -0.225 4.128 4.350 0.005 0.000 0.193 217 E C 1.761 178.344 176.600 -0.027 0.000 0.989 217 E CA 1.734 58.114 56.400 -0.033 0.000 0.800 217 E CB 0.058 29.741 29.700 -0.028 0.000 0.746 217 E HN 0.671 nan 8.360 nan 0.000 0.452 218 E N -0.825 119.359 120.200 -0.027 0.000 2.347 218 E HA -0.028 4.325 4.350 0.005 0.000 0.196 218 E C 0.834 177.425 176.600 -0.015 0.000 1.008 218 E CA 0.522 56.910 56.400 -0.019 0.000 0.852 218 E CB 0.419 30.109 29.700 -0.018 0.000 0.783 218 E HN 0.353 nan 8.360 nan 0.000 0.505 219 G N 0.461 109.247 108.800 -0.022 0.000 2.148 219 G HA2 -0.188 3.775 3.960 0.005 0.000 0.120 219 G HA3 -0.188 3.775 3.960 0.005 0.000 0.120 219 G C 0.534 175.425 174.900 -0.015 0.000 1.034 219 G CA 0.055 45.147 45.100 -0.014 0.000 0.710 219 G HN 0.155 nan 8.290 nan 0.000 0.495 220 L N 0.979 122.177 121.223 -0.042 0.000 1.978 220 L HA -0.061 4.282 4.340 0.005 0.000 0.218 220 L C 2.768 179.617 176.870 -0.034 0.000 1.075 220 L CA 2.929 57.728 54.840 -0.067 0.000 0.767 220 L CB -0.620 41.366 42.059 -0.121 0.000 0.890 220 L HN 0.476 nan 8.230 nan 0.000 0.434 221 I N -0.425 120.122 120.570 -0.038 0.000 2.145 221 I HA -0.369 3.804 4.170 0.005 0.000 0.244 221 I C 2.206 178.342 176.117 0.032 0.000 1.075 221 I CA 1.801 63.096 61.300 -0.009 0.000 1.332 221 I CB -0.764 37.214 38.000 -0.038 0.000 1.033 221 I HN 0.390 nan 8.210 nan 0.000 0.410 222 D N 0.406 120.821 120.400 0.025 0.000 2.117 222 D HA -0.225 4.418 4.640 0.005 0.000 0.197 222 D C 2.038 178.380 176.300 0.071 0.000 0.987 222 D CA 1.345 55.369 54.000 0.040 0.000 0.829 222 D CB -0.223 40.594 40.800 0.028 0.000 0.961 222 D HN 0.473 nan 8.370 nan 0.000 0.460 223 E N 0.662 120.911 120.200 0.082 0.000 2.118 223 E HA -0.173 4.180 4.350 0.005 0.000 0.195 223 E C 1.981 178.711 176.600 0.216 0.000 0.992 223 E CA 1.047 57.529 56.400 0.137 0.000 0.804 223 E CB 0.078 29.866 29.700 0.147 0.000 0.741 223 E HN 0.158 nan 8.360 nan 0.000 0.458 224 A N 1.242 124.194 122.820 0.219 0.000 1.872 224 A HA -0.160 4.163 4.320 0.005 0.000 0.214 224 A C 2.014 179.742 177.584 0.240 0.000 1.187 224 A CA 1.493 53.730 52.037 0.333 0.000 0.614 224 A CB -0.324 18.845 19.000 0.281 0.000 0.826 224 A HN 0.131 nan 8.150 nan 0.000 0.442 225 K N 0.043 120.512 120.400 0.116 0.000 2.160 225 K HA -0.180 4.143 4.320 0.005 0.000 0.206 225 K C 2.006 178.681 176.600 0.125 0.000 1.047 225 K CA 1.738 58.067 56.287 0.070 0.000 0.930 225 K CB -0.169 32.350 32.500 0.031 0.000 0.720 225 K HN 0.456 nan 8.250 nan 0.000 0.450 226 K N 0.684 121.158 120.400 0.123 0.000 2.057 226 K HA -0.066 4.257 4.320 0.005 0.000 0.206 226 K C 2.103 178.776 176.600 0.122 0.000 1.050 226 K CA 1.022 57.372 56.287 0.105 0.000 0.935 226 K CB -0.089 32.464 32.500 0.087 0.000 0.715 226 K HN 0.081 nan 8.250 nan 0.000 0.439 227 L N -0.301 121.024 121.223 0.170 0.000 2.093 227 L HA -0.177 4.166 4.340 0.005 0.000 0.208 227 L C 2.427 179.422 176.870 0.208 0.000 1.085 227 L CA 1.067 56.011 54.840 0.174 0.000 0.755 227 L CB -0.402 41.780 42.059 0.204 0.000 0.904 227 L HN 0.165 nan 8.230 nan 0.000 0.435 228 Y N 0.854 121.184 120.300 0.050 0.000 2.163 228 Y HA -0.284 4.269 4.550 0.005 0.000 0.288 228 Y C 2.391 178.241 175.900 -0.084 0.000 1.136 228 Y CA 1.821 59.834 58.100 -0.144 0.000 1.147 228 Y CB -0.065 38.181 38.460 -0.357 0.000 0.987 228 Y HN 0.143 nan 8.280 nan 0.000 0.509 229 D N -0.098 120.385 120.400 0.138 0.000 2.178 229 D HA -0.170 4.473 4.640 0.005 0.000 0.201 229 D C 1.937 178.237 176.300 0.001 0.000 0.980 229 D CA 1.308 55.344 54.000 0.059 0.000 0.842 229 D CB -0.150 40.694 40.800 0.074 0.000 0.948 229 D HN 0.572 nan 8.370 nan 0.000 0.472 230 R N -0.939 119.570 120.500 0.014 0.000 2.323 230 R HA 0.177 4.520 4.340 0.005 0.000 0.198 230 R C 1.311 177.594 176.300 -0.028 0.000 0.988 230 R CA 0.880 56.980 56.100 -0.000 0.000 1.041 230 R CB -0.101 30.209 30.300 0.017 0.000 0.926 230 R HN 0.040 nan 8.270 nan 0.000 0.476 231 G N 1.010 109.767 108.800 -0.071 0.000 2.131 231 G HA2 -0.169 3.795 3.960 0.005 0.000 0.223 231 G HA3 -0.169 3.795 3.960 0.005 0.000 0.223 231 G C -0.102 174.758 174.900 -0.067 0.000 0.990 231 G CA -0.237 44.800 45.100 -0.105 0.000 0.671 231 G HN 0.194 nan 8.290 nan 0.000 0.521 232 I N 0.937 121.499 120.570 -0.012 0.000 2.452 232 I HA 0.508 4.681 4.170 0.005 0.000 0.287 232 I C 0.799 176.978 176.117 0.103 0.000 1.079 232 I CA 0.253 61.573 61.300 0.032 0.000 1.387 232 I CB 0.921 38.948 38.000 0.045 0.000 1.404 232 I HN 0.399 nan 8.210 nan 0.000 0.522 233 R N 5.106 125.636 120.500 0.050 0.000 2.629 233 R HA 0.208 4.551 4.340 0.005 0.000 0.266 233 R C -1.005 175.307 176.300 0.020 0.000 1.051 233 R CA -0.447 55.709 56.100 0.093 0.000 0.895 233 R CB 1.337 31.674 30.300 0.061 0.000 1.246 233 R HN 0.611 nan 8.270 nan 0.000 0.459 234 D N 0.483 120.890 120.400 0.010 0.000 2.837 234 D HA -0.177 4.466 4.640 0.005 0.000 0.230 234 D C -0.743 175.538 176.300 -0.031 0.000 1.152 234 D CA 1.015 55.009 54.000 -0.010 0.000 0.736 234 D CB -1.483 39.321 40.800 0.007 0.000 1.084 234 D HN 0.366 nan 8.370 nan 0.000 0.429 235 C N -0.236 119.021 119.300 -0.071 0.000 2.401 235 C HA 0.293 4.756 4.460 0.005 0.000 0.356 235 C C 2.120 177.042 174.990 -0.113 0.000 1.192 235 C CA -0.689 58.280 59.018 -0.081 0.000 2.028 235 C CB 1.863 29.535 27.740 -0.113 0.000 2.344 235 C HN 0.361 nan 8.230 nan 0.000 0.525 236 Q N 1.239 120.994 119.800 -0.074 0.000 2.002 236 Q HA -0.198 4.145 4.340 0.005 0.000 0.204 236 Q C 2.174 178.053 176.000 -0.201 0.000 0.988 236 Q CA 2.916 58.690 55.803 -0.048 0.000 0.843 236 Q CB -0.191 28.611 28.738 0.107 0.000 0.908 236 Q HN 0.968 nan 8.270 nan 0.000 0.420 237 S N -0.535 114.866 115.700 -0.499 0.000 2.368 237 S HA -0.179 4.294 4.470 0.005 0.000 0.226 237 S C 1.899 176.164 174.600 -0.558 0.000 1.044 237 S CA 1.836 59.539 58.200 -0.829 0.000 1.062 237 S CB -0.935 61.532 63.200 -1.222 0.000 0.931 237 S HN 0.297 nan 8.310 nan 0.000 0.440 238 V N 1.702 121.335 119.914 -0.467 0.000 3.217 238 V HA 0.030 4.153 4.120 0.005 0.000 0.264 238 V C 2.353 178.235 176.094 -0.353 0.000 1.135 238 V CA 1.382 63.392 62.300 -0.484 0.000 1.142 238 V CB -0.745 30.740 31.823 -0.563 0.000 0.754 238 V HN 0.563 nan 8.190 nan 0.000 0.484 239 Q N 0.016 119.682 119.800 -0.223 0.000 2.403 239 Q HA 0.299 4.642 4.340 0.005 0.000 0.203 239 Q C 1.008 176.961 176.000 -0.077 0.000 0.932 239 Q CA 0.178 55.905 55.803 -0.127 0.000 0.945 239 Q CB 0.221 28.914 28.738 -0.076 0.000 1.045 239 Q HN 0.619 nan 8.270 nan 0.000 0.511 240 A N 1.145 123.922 122.820 -0.072 0.000 2.498 240 A HA 0.027 4.350 4.320 0.005 0.000 0.239 240 A C 0.363 177.936 177.584 -0.018 0.000 1.068 240 A CA -0.145 51.879 52.037 -0.022 0.000 0.766 240 A CB 0.007 19.030 19.000 0.038 0.000 1.003 240 A HN 0.513 nan 8.150 nan 0.000 0.497 241 I N 2.156 122.669 120.570 -0.095 0.000 2.872 241 I HA 0.202 4.375 4.170 0.005 0.000 0.278 241 I C 1.012 177.051 176.117 -0.130 0.000 1.005 241 I CA 1.077 62.302 61.300 -0.126 0.000 2.196 241 I CB -0.727 37.138 38.000 -0.225 0.000 1.438 241 I HN 0.733 nan 8.210 nan 0.000 0.935 242 G N 0.671 109.416 108.800 -0.091 0.000 4.225 242 G HA2 -0.052 3.912 3.960 0.005 0.000 0.177 242 G HA3 -0.052 3.912 3.960 0.005 0.000 0.177 242 G C 0.205 174.892 174.900 -0.355 0.000 0.949 242 G CA -0.053 44.929 45.100 -0.197 0.000 0.796 242 G HN 0.449 nan 8.290 nan 0.000 0.504 243 Y N 1.036 121.283 120.300 -0.087 0.000 2.512 243 Y HA 0.169 4.722 4.550 0.006 0.000 0.268 243 Y C 2.485 178.324 175.900 -0.101 0.000 1.102 243 Y CA 0.633 58.683 58.100 -0.083 0.000 1.261 243 Y CB 0.535 38.892 38.460 -0.172 0.000 1.250 243 Y HN 0.194 nan 8.280 nan 0.000 0.506 244 K N 0.776 121.179 120.400 0.005 0.000 2.097 244 K HA -0.077 4.246 4.320 0.005 0.000 0.205 244 K C 0.236 176.890 176.600 0.091 0.000 1.050 244 K CA 1.159 57.444 56.287 -0.003 0.000 0.938 244 K CB -0.223 32.265 32.500 -0.020 0.000 0.718 244 K HN 0.087 nan 8.250 nan 0.000 0.442 248 D N 0.788 121.314 120.400 0.210 0.000 2.117 248 D HA -0.193 4.450 4.640 0.005 0.000 0.197 248 D C 1.562 177.904 176.300 0.070 0.000 0.987 248 D CA 1.940 56.014 54.000 0.123 0.000 0.829 248 D CB -0.225 40.640 40.800 0.108 0.000 0.961 248 D HN 0.376 nan 8.370 nan 0.000 0.460 249 Y N 1.596 121.884 120.300 -0.019 0.000 2.114 249 Y HA -0.209 4.344 4.550 0.005 0.000 0.284 249 Y C 2.055 177.879 175.900 -0.125 0.000 1.143 249 Y CA 1.062 59.125 58.100 -0.062 0.000 1.135 249 Y CB -0.533 37.887 38.460 -0.066 0.000 0.980 249 Y HN -0.152 nan 8.280 nan 0.000 0.499 250 L N 0.820 121.742 121.223 -0.502 0.000 2.127 250 L HA -0.201 4.142 4.340 0.005 0.000 0.211 250 L C 1.778 178.337 176.870 -0.519 0.000 1.089 250 L CA 1.772 56.140 54.840 -0.787 0.000 0.757 250 L CB -1.181 40.146 42.059 -1.220 0.000 0.899 250 L HN 0.270 nan 8.230 nan 0.000 0.434 251 D N -0.624 119.626 120.400 -0.250 0.000 2.317 251 D HA 0.073 4.717 4.640 0.005 0.000 0.211 251 D C 1.672 177.911 176.300 -0.102 0.000 0.966 251 D CA 1.016 54.979 54.000 -0.061 0.000 0.876 251 D CB 0.049 40.873 40.800 0.041 0.000 0.927 251 D HN 0.360 nan 8.370 nan 0.000 0.519 252 G N 0.896 109.587 108.800 -0.182 0.000 2.137 252 G HA2 -0.341 3.622 3.960 0.005 0.000 0.237 252 G HA3 -0.341 3.622 3.960 0.005 0.000 0.237 252 G C 0.777 175.646 174.900 -0.052 0.000 1.002 252 G CA 0.326 45.339 45.100 -0.144 0.000 0.702 252 G HN 0.391 nan 8.290 nan 0.000 0.515 253 N N -1.045 117.643 118.700 -0.020 0.000 2.392 253 N HA 0.325 5.068 4.740 0.005 0.000 0.177 253 N C 0.605 176.133 175.510 0.030 0.000 1.066 253 N CA 0.925 53.983 53.050 0.012 0.000 0.895 253 N CB 0.680 39.184 38.487 0.027 0.000 0.988 253 N HN 0.817 nan 8.380 nan 0.000 0.457 254 V N -2.229 117.717 119.914 0.053 0.000 3.087 254 V HA 0.460 4.583 4.120 0.005 0.000 0.306 254 V C 0.130 176.308 176.094 0.139 0.000 1.187 254 V CA -1.218 61.128 62.300 0.077 0.000 0.999 254 V CB 1.199 33.068 31.823 0.075 0.000 1.049 254 V HN 0.036 nan 8.190 nan 0.000 0.431 255 T N 0.607 115.226 114.554 0.107 0.000 2.860 255 T HA 0.351 4.704 4.350 0.005 0.000 0.299 255 T C 0.987 175.741 174.700 0.090 0.000 1.045 255 T CA 0.349 62.526 62.100 0.129 0.000 1.071 255 T CB 1.224 70.125 68.868 0.055 0.000 0.985 255 T HN 1.104 nan 8.240 nan 0.000 0.537 256 L N 1.499 122.713 121.223 -0.014 0.000 2.013 256 L HA -0.141 4.202 4.340 0.005 0.000 0.212 256 L C 2.764 179.512 176.870 -0.204 0.000 1.073 256 L CA 2.209 56.823 54.840 -0.377 0.000 0.753 256 L CB -1.112 40.646 42.059 -0.502 0.000 0.890 256 L HN 0.915 nan 8.230 nan 0.000 0.432 257 E N -0.702 119.430 120.200 -0.112 0.000 2.153 257 E HA -0.288 4.065 4.350 0.005 0.000 0.194 257 E C 1.935 178.501 176.600 -0.058 0.000 0.988 257 E CA 1.678 58.030 56.400 -0.080 0.000 0.811 257 E CB -0.615 29.055 29.700 -0.051 0.000 0.746 257 E HN 0.711 nan 8.360 nan 0.000 0.466 258 E N 0.957 121.136 120.200 -0.034 0.000 2.072 258 E HA -0.085 4.269 4.350 0.005 0.000 0.191 258 E C 2.123 178.711 176.600 -0.021 0.000 0.985 258 E CA 1.091 57.481 56.400 -0.015 0.000 0.801 258 E CB -0.081 29.625 29.700 0.011 0.000 0.750 258 E HN 0.381 nan 8.360 nan 0.000 0.452 259 A N 1.102 123.905 122.820 -0.029 0.000 1.858 259 A HA -0.194 4.129 4.320 0.005 0.000 0.216 259 A C 2.147 179.696 177.584 -0.059 0.000 1.190 259 A CA 1.216 53.235 52.037 -0.029 0.000 0.617 259 A CB -0.694 18.286 19.000 -0.034 0.000 0.827 259 A HN 0.177 nan 8.150 nan 0.000 0.443 260 I N 0.026 120.541 120.570 -0.091 0.000 2.151 260 I HA -0.297 3.876 4.170 0.005 0.000 0.243 260 I C 2.431 178.509 176.117 -0.065 0.000 1.080 260 I CA 1.978 63.226 61.300 -0.088 0.000 1.339 260 I CB -0.417 37.524 38.000 -0.098 0.000 1.039 260 I HN 0.501 nan 8.210 nan 0.000 0.409 261 D N 0.359 120.726 120.400 -0.054 0.000 2.144 261 D HA -0.172 4.472 4.640 0.005 0.000 0.199 261 D C 1.976 178.250 176.300 -0.042 0.000 0.984 261 D CA 1.751 55.725 54.000 -0.044 0.000 0.834 261 D CB 0.151 40.930 40.800 -0.035 0.000 0.955 261 D HN 0.268 nan 8.370 nan 0.000 0.465 262 T N 1.047 115.580 114.554 -0.035 0.000 2.857 262 T HA -0.111 4.243 4.350 0.005 0.000 0.266 262 T C 1.800 176.478 174.700 -0.036 0.000 1.048 262 T CA 0.554 62.637 62.100 -0.028 0.000 1.139 262 T CB -0.164 68.697 68.868 -0.013 0.000 0.874 262 T HN 0.102 nan 8.240 nan 0.000 0.455 263 L N 1.400 122.595 121.223 -0.045 0.000 2.046 263 L HA 0.038 4.381 4.340 0.005 0.000 0.208 263 L C 2.090 178.926 176.870 -0.058 0.000 1.077 263 L CA 1.805 56.611 54.840 -0.057 0.000 0.747 263 L CB -0.568 41.446 42.059 -0.075 0.000 0.896 263 L HN 0.051 nan 8.230 nan 0.000 0.432 264 K N -0.667 119.698 120.400 -0.058 0.000 2.026 264 K HA -0.216 4.108 4.320 0.005 0.000 0.208 264 K C 2.309 178.863 176.600 -0.076 0.000 1.048 264 K CA 1.735 57.986 56.287 -0.061 0.000 0.929 264 K CB -0.224 32.241 32.500 -0.058 0.000 0.713 264 K HN 0.283 nan 8.250 nan 0.000 0.439 265 R N 1.206 121.661 120.500 -0.074 0.000 2.070 265 R HA -0.115 4.228 4.340 0.005 0.000 0.233 265 R C 1.889 178.151 176.300 -0.063 0.000 1.137 265 R CA 1.785 57.833 56.100 -0.087 0.000 0.945 265 R CB -0.102 30.161 30.300 -0.062 0.000 0.845 265 R HN 0.153 nan 8.270 nan 0.000 0.430 266 N N 0.103 118.783 118.700 -0.034 0.000 2.205 266 N HA -0.118 4.625 4.740 0.005 0.000 0.186 266 N C 1.734 177.259 175.510 0.026 0.000 1.015 266 N CA 1.623 54.672 53.050 -0.002 0.000 0.862 266 N CB -0.286 38.194 38.487 -0.010 0.000 0.986 266 N HN 0.177 nan 8.380 nan 0.000 0.429 267 S N 0.753 116.450 115.700 -0.005 0.000 2.383 267 S HA 0.007 4.480 4.470 0.005 0.000 0.227 267 S C 1.910 176.554 174.600 0.073 0.000 1.026 267 S CA 0.738 58.956 58.200 0.030 0.000 0.981 267 S CB 0.099 63.297 63.200 -0.004 0.000 0.818 267 S HN 0.365 nan 8.310 nan 0.000 0.472 268 R N 0.607 121.088 120.500 -0.033 0.000 2.073 268 R HA 0.097 4.440 4.340 0.005 0.000 0.229 268 R C 2.540 178.830 176.300 -0.016 0.000 1.120 268 R CA 0.937 56.964 56.100 -0.123 0.000 0.967 268 R CB -0.206 29.778 30.300 -0.527 0.000 0.862 268 R HN 0.114 nan 8.270 nan 0.000 0.436 269 R N -0.085 120.410 120.500 -0.009 0.000 2.096 269 R HA -0.170 4.173 4.340 0.005 0.000 0.235 269 R C 1.892 178.259 176.300 0.112 0.000 1.127 269 R CA 1.403 57.530 56.100 0.044 0.000 0.968 269 R CB -0.440 29.882 30.300 0.035 0.000 0.861 269 R HN 0.293 nan 8.270 nan 0.000 0.440 270 Y N -0.351 119.964 120.300 0.024 0.000 2.373 270 Y HA 0.008 4.561 4.550 0.004 0.000 0.293 270 Y C 1.878 177.830 175.900 0.086 0.000 1.129 270 Y CA 1.050 59.177 58.100 0.045 0.000 1.226 270 Y CB -0.110 38.371 38.460 0.035 0.000 1.000 270 Y HN 0.101 nan 8.280 nan 0.000 0.549 271 A N 0.530 123.468 122.820 0.197 0.000 1.872 271 A HA -0.155 4.168 4.320 0.005 0.000 0.214 271 A C 2.258 179.913 177.584 0.118 0.000 1.187 271 A CA 1.634 53.775 52.037 0.174 0.000 0.614 271 A CB -0.691 18.458 19.000 0.248 0.000 0.826 271 A HN 0.446 nan 8.150 nan 0.000 0.442 272 K N -0.499 119.988 120.400 0.145 0.000 2.152 272 K HA -0.168 4.155 4.320 0.005 0.000 0.206 272 K C 2.208 178.837 176.600 0.047 0.000 1.048 272 K CA 1.570 57.929 56.287 0.120 0.000 0.933 272 K CB -0.140 32.452 32.500 0.152 0.000 0.721 272 K HN 0.400 nan 8.250 nan 0.000 0.447 273 R N -0.160 120.331 120.500 -0.016 0.000 2.093 273 R HA -0.006 4.337 4.340 0.005 0.000 0.224 273 R C 2.490 178.737 176.300 -0.089 0.000 1.101 273 R CA 0.971 57.029 56.100 -0.069 0.000 0.979 273 R CB 0.094 30.313 30.300 -0.135 0.000 0.877 273 R HN 0.227 nan 8.270 nan 0.000 0.441 274 Q N 0.349 120.062 119.800 -0.146 0.000 2.119 274 Q HA -0.123 4.220 4.340 0.005 0.000 0.201 274 Q C 2.171 178.261 176.000 0.149 0.000 0.972 274 Q CA 1.151 56.914 55.803 -0.067 0.000 0.847 274 Q CB -0.008 28.711 28.738 -0.031 0.000 0.903 274 Q HN 0.374 nan 8.270 nan 0.000 0.433 275 L N 0.021 121.355 121.223 0.184 0.000 2.056 275 L HA -0.170 4.173 4.340 0.005 0.000 0.207 275 L C 2.433 179.400 176.870 0.161 0.000 1.078 275 L CA 1.251 56.231 54.840 0.233 0.000 0.749 275 L CB -0.444 41.673 42.059 0.097 0.000 0.901 275 L HN 0.189 nan 8.230 nan 0.000 0.433 276 T N -1.198 113.415 114.554 0.100 0.000 2.684 276 T HA -0.287 4.066 4.350 0.005 0.000 0.267 276 T C 1.423 176.233 174.700 0.184 0.000 1.036 276 T CA 1.619 63.779 62.100 0.100 0.000 1.148 276 T CB -0.370 68.546 68.868 0.080 0.000 0.863 276 T HN 0.521 nan 8.240 nan 0.000 0.436 277 W N 0.577 121.813 121.300 -0.108 0.000 2.355 277 W HA -0.174 4.489 4.660 0.006 0.000 0.309 277 W C 1.694 178.143 176.519 -0.117 0.000 1.206 277 W CA 0.895 58.126 57.345 -0.191 0.000 1.284 277 W CB -0.377 28.838 29.460 -0.408 0.000 1.145 277 W HN 0.289 nan 8.180 nan 0.000 0.502 278 F N 0.513 120.541 119.950 0.129 0.000 2.259 278 F HA -0.112 4.418 4.527 0.005 0.000 0.298 278 F C 2.594 178.571 175.800 0.294 0.000 1.088 278 F CA 0.735 58.787 58.000 0.087 0.000 1.358 278 F CB -0.602 38.568 39.000 0.283 0.000 1.040 278 F HN -0.326 nan 8.300 nan 0.000 0.505 279 R N 0.375 121.146 120.500 0.452 0.000 2.193 279 R HA -0.142 4.202 4.340 0.005 0.000 0.229 279 R C 1.361 177.747 176.300 0.144 0.000 1.110 279 R CA 0.834 57.083 56.100 0.248 0.000 0.988 279 R CB -1.168 29.099 30.300 -0.054 0.000 0.871 279 R HN 0.423 nan 8.270 nan 0.000 0.458 280 N N 0.489 119.221 118.700 0.054 0.000 2.398 280 N HA -0.027 4.716 4.740 0.005 0.000 0.188 280 N C -0.471 174.976 175.510 -0.105 0.000 1.122 280 N CA 0.075 53.114 53.050 -0.018 0.000 0.866 280 N CB 0.344 38.834 38.487 0.006 0.000 0.970 280 N HN -0.034 nan 8.380 nan 0.000 0.462 281 K N 1.423 121.764 120.400 -0.098 0.000 2.234 281 K HA 0.283 4.606 4.320 0.005 0.000 0.277 281 K C -0.590 176.025 176.600 0.026 0.000 1.038 281 K CA -0.313 55.916 56.287 -0.097 0.000 0.888 281 K CB 1.801 34.232 32.500 -0.116 0.000 1.091 281 K HN 0.020 nan 8.250 nan 0.000 0.467 282 A N 3.032 125.867 122.820 0.025 0.000 2.386 282 A HA 0.183 4.506 4.320 0.005 0.000 0.248 282 A C 0.302 177.909 177.584 0.039 0.000 1.082 282 A CA -0.037 52.028 52.037 0.047 0.000 0.789 282 A CB -0.197 18.829 19.000 0.043 0.000 1.025 282 A HN 1.052 nan 8.150 nan 0.000 0.490 283 N N -1.461 117.263 118.700 0.040 0.000 2.952 283 N HA -0.135 4.608 4.740 0.005 0.000 0.245 283 N C -0.816 174.687 175.510 -0.011 0.000 1.029 283 N CA 0.393 53.460 53.050 0.028 0.000 0.870 283 N CB -1.246 37.256 38.487 0.026 0.000 1.121 283 N HN 0.377 nan 8.380 nan 0.000 0.559 284 V N 1.697 121.588 119.914 -0.039 0.000 2.311 284 V HA 0.264 4.387 4.120 0.005 0.000 0.275 284 V C 0.478 176.409 176.094 -0.271 0.000 1.022 284 V CA -0.196 61.978 62.300 -0.210 0.000 0.830 284 V CB 1.484 33.133 31.823 -0.290 0.000 1.012 284 V HN 0.054 nan 8.190 nan 0.000 0.452 285 T N 5.032 119.422 114.554 -0.273 0.000 2.737 285 T HA 0.298 4.651 4.350 0.005 0.000 0.296 285 T C -0.358 174.112 174.700 -0.383 0.000 0.922 285 T CA -0.026 61.886 62.100 -0.313 0.000 1.079 285 T CB 0.198 68.784 68.868 -0.470 0.000 0.892 285 T HN 0.557 nan 8.240 nan 0.000 0.514 286 W N 2.515 123.644 121.300 -0.285 0.000 2.436 286 W HA 0.662 5.325 4.660 0.005 0.000 0.347 286 W C -0.495 175.768 176.519 -0.427 0.000 1.136 286 W CA -0.900 56.331 57.345 -0.189 0.000 1.286 286 W CB 0.722 30.109 29.460 -0.122 0.000 1.253 286 W HN 0.478 nan 8.180 nan 0.000 0.617 287 F N 1.406 121.456 119.950 0.166 0.000 2.561 287 F HA 0.185 4.715 4.527 0.005 0.000 0.313 287 F C 0.196 176.056 175.800 0.100 0.000 1.126 287 F CA -1.026 57.009 58.000 0.059 0.000 0.918 287 F CB 1.397 40.383 39.000 -0.022 0.000 1.199 287 F HN 0.144 nan 8.300 nan 0.000 0.444 291 D N 1.279 121.710 120.400 0.052 0.000 2.859 291 D HA -0.122 4.521 4.640 0.005 0.000 0.214 291 D C 0.270 176.602 176.300 0.053 0.000 1.250 291 D CA 0.838 54.869 54.000 0.051 0.000 0.635 291 D CB -0.418 40.404 40.800 0.036 0.000 0.961 291 D HN 0.409 nan 8.370 nan 0.000 0.395 292 V N 0.085 120.040 119.914 0.068 0.000 3.234 292 V HA 0.282 4.405 4.120 0.005 0.000 0.317 292 V C -0.144 175.998 176.094 0.080 0.000 1.147 292 V CA -0.902 61.435 62.300 0.062 0.000 1.037 292 V CB 2.228 34.084 31.823 0.055 0.000 1.148 292 V HN 0.095 nan 8.190 nan 0.000 0.455 293 D N 1.070 121.509 120.400 0.065 0.000 2.346 293 D HA 0.053 4.696 4.640 0.005 0.000 0.260 293 D C 0.553 176.905 176.300 0.085 0.000 1.252 293 D CA 0.378 54.424 54.000 0.078 0.000 0.895 293 D CB 0.353 41.182 40.800 0.049 0.000 1.097 293 D HN 0.413 nan 8.370 nan 0.000 0.489 294 F N 3.485 123.441 119.950 0.010 0.000 2.051 294 F HA -0.196 4.334 4.527 0.005 0.000 0.296 294 F C 1.725 177.523 175.800 -0.002 0.000 1.122 294 F CA 1.560 59.562 58.000 0.003 0.000 1.201 294 F CB -0.020 38.979 39.000 -0.002 0.000 0.978 294 F HN 0.361 nan 8.300 nan 0.000 0.472 295 D N 0.334 120.846 120.400 0.187 0.000 2.203 295 D HA -0.251 4.393 4.640 0.005 0.000 0.199 295 D C 2.118 178.380 176.300 -0.064 0.000 0.997 295 D CA 1.546 55.589 54.000 0.073 0.000 0.863 295 D CB -0.398 40.466 40.800 0.106 0.000 0.928 295 D HN 0.368 nan 8.370 nan 0.000 0.458 296 K N 0.198 120.566 120.400 -0.053 0.000 2.076 296 K HA -0.076 4.247 4.320 0.005 0.000 0.204 296 K C 1.905 178.447 176.600 -0.098 0.000 1.051 296 K CA 0.597 56.854 56.287 -0.050 0.000 0.949 296 K CB 0.277 32.772 32.500 -0.009 0.000 0.726 296 K HN -0.167 nan 8.250 nan 0.000 0.443 297 K N 1.128 121.429 120.400 -0.164 0.000 2.001 297 K HA -0.072 4.251 4.320 0.005 0.000 0.208 297 K C 1.586 178.001 176.600 -0.309 0.000 1.048 297 K CA 0.424 56.596 56.287 -0.192 0.000 0.932 297 K CB -0.490 31.887 32.500 -0.205 0.000 0.715 297 K HN 0.204 nan 8.250 nan 0.000 0.437 301 I N 2.266 122.735 120.570 -0.168 0.000 2.353 301 I HA -0.186 3.987 4.170 0.005 0.000 0.248 301 I C 2.608 178.697 176.117 -0.048 0.000 1.119 301 I CA 1.438 62.511 61.300 -0.378 0.000 1.417 301 I CB -0.455 37.146 38.000 -0.665 0.000 1.078 301 I HN 0.311 nan 8.210 nan 0.000 0.421 302 H N 1.485 120.511 119.070 -0.073 0.000 2.357 302 H HA -0.180 4.380 4.556 0.005 0.000 0.301 302 H C 1.925 177.271 175.328 0.030 0.000 1.082 302 H CA 1.712 57.755 56.048 -0.009 0.000 1.342 302 H CB -0.215 29.534 29.762 -0.022 0.000 1.389 302 H HN 0.354 nan 8.280 nan 0.000 0.511 303 N N 0.134 118.914 118.700 0.132 0.000 2.084 303 N HA -0.193 4.550 4.740 0.005 0.000 0.190 303 N C 2.139 177.661 175.510 0.021 0.000 1.030 303 N CA 1.384 54.483 53.050 0.081 0.000 0.849 303 N CB -0.467 38.108 38.487 0.147 0.000 1.012 303 N HN 0.322 nan 8.380 nan 0.000 0.423 304 F N 1.724 121.672 119.950 -0.003 0.000 2.102 304 F HA -0.071 4.459 4.527 0.005 0.000 0.298 304 F C 2.275 178.053 175.800 -0.036 0.000 1.105 304 F CA 1.170 59.188 58.000 0.029 0.000 1.239 304 F CB -0.301 38.803 39.000 0.173 0.000 0.991 304 F HN 0.005 nan 8.300 nan 0.000 0.474 305 I N 0.335 120.902 120.570 -0.005 0.000 2.113 305 I HA -0.309 3.864 4.170 0.005 0.000 0.238 305 I C 2.774 178.723 176.117 -0.280 0.000 1.070 305 I CA 1.290 62.505 61.300 -0.142 0.000 1.332 305 I CB -1.060 36.919 38.000 -0.034 0.000 1.044 305 I HN 0.253 nan 8.210 nan 0.000 0.402 306 A N 0.964 123.582 122.820 -0.337 0.000 1.917 306 A HA -0.188 4.135 4.320 0.005 0.000 0.219 306 A C 2.392 179.832 177.584 -0.241 0.000 1.182 306 A CA 2.185 54.028 52.037 -0.324 0.000 0.633 306 A CB -1.515 17.189 19.000 -0.494 0.000 0.819 306 A HN 0.507 nan 8.150 nan 0.000 0.448 307 G N -0.645 108.004 108.800 -0.251 0.000 2.433 307 G HA2 -0.263 3.700 3.960 0.005 0.000 0.216 307 G HA3 -0.263 3.700 3.960 0.005 0.000 0.216 307 G C 1.655 176.397 174.900 -0.264 0.000 1.186 307 G CA 1.172 46.141 45.100 -0.217 0.000 0.779 307 G HN 0.572 nan 8.290 nan 0.000 0.543 308 K N -0.067 120.078 120.400 -0.425 0.000 2.103 308 K HA 0.017 4.340 4.320 0.005 0.000 0.207 308 K C 2.562 179.017 176.600 -0.242 0.000 1.048 308 K CA 0.882 56.933 56.287 -0.393 0.000 0.930 308 K CB -0.269 31.863 32.500 -0.614 0.000 0.716 308 K HN 0.329 nan 8.250 nan 0.000 0.444 309 L N 0.548 121.636 121.223 -0.225 0.000 2.046 309 L HA -0.201 4.142 4.340 0.005 0.000 0.208 309 L C 2.538 179.337 176.870 -0.119 0.000 1.077 309 L CA 1.414 56.161 54.840 -0.154 0.000 0.747 309 L CB -0.356 41.615 42.059 -0.147 0.000 0.896 309 L HN 0.277 nan 8.230 nan 0.000 0.432 310 E N 0.625 120.751 120.200 -0.122 0.000 2.072 310 E HA -0.243 4.110 4.350 0.005 0.000 0.190 310 E C 1.968 178.518 176.600 -0.082 0.000 0.982 310 E CA 1.496 57.841 56.400 -0.092 0.000 0.803 310 E CB 0.021 29.670 29.700 -0.085 0.000 0.755 310 E HN 0.604 nan 8.360 nan 0.000 0.453 311 E N 0.068 120.211 120.200 -0.096 0.000 2.208 311 E HA -0.162 4.192 4.350 0.005 0.000 0.193 311 E C 1.825 178.387 176.600 -0.063 0.000 0.988 311 E CA 0.874 57.229 56.400 -0.074 0.000 0.828 311 E CB -0.113 29.540 29.700 -0.080 0.000 0.763 311 E HN 0.105 nan 8.360 nan 0.000 0.478 312 K N 0.721 121.075 120.400 -0.077 0.000 2.103 312 K HA -0.030 4.293 4.320 0.005 0.000 0.204 312 K C 2.393 178.959 176.600 -0.057 0.000 1.052 312 K CA 1.092 57.341 56.287 -0.063 0.000 0.945 312 K CB -0.103 32.355 32.500 -0.071 0.000 0.722 312 K HN 0.032 nan 8.250 nan 0.000 0.443 313 S N 1.218 116.882 115.700 -0.060 0.000 2.356 313 S HA -0.142 4.332 4.470 0.005 0.000 0.223 313 S C 1.787 176.366 174.600 -0.035 0.000 1.032 313 S CA 1.392 59.562 58.200 -0.051 0.000 1.005 313 S CB 0.024 63.193 63.200 -0.051 0.000 0.867 313 S HN 0.170 nan 8.310 nan 0.000 0.449 314 K N 0.254 120.633 120.400 -0.036 0.000 2.057 314 K HA -0.061 4.262 4.320 0.005 0.000 0.207 314 K C 2.087 178.691 176.600 0.008 0.000 1.049 314 K CA 1.381 57.658 56.287 -0.015 0.000 0.931 314 K CB -0.403 32.082 32.500 -0.025 0.000 0.714 314 K HN 0.296 nan 8.250 nan 0.000 0.440 315 L N 1.903 123.120 121.223 -0.011 0.000 2.079 315 L HA -0.195 4.149 4.340 0.005 0.000 0.210 315 L C 2.377 179.208 176.870 -0.065 0.000 1.081 315 L CA 1.766 56.606 54.840 0.001 0.000 0.752 315 L CB -0.338 41.720 42.059 -0.003 0.000 0.896 315 L HN 0.199 nan 8.230 nan 0.000 0.433 316 E N -1.180 118.950 120.200 -0.116 0.000 2.150 316 E HA -0.300 4.053 4.350 0.005 0.000 0.193 316 E C 1.895 178.237 176.600 -0.431 0.000 0.985 316 E CA 1.230 57.481 56.400 -0.247 0.000 0.814 316 E CB -0.358 29.255 29.700 -0.144 0.000 0.752 316 E HN 0.710 nan 8.360 nan 0.000 0.466 317 H N 0.022 118.919 119.070 -0.290 0.000 2.551 317 H HA -0.013 4.547 4.556 0.005 0.000 0.266 317 H C -0.098 175.138 175.328 -0.153 0.000 0.977 317 H CA 0.967 56.880 56.048 -0.226 0.000 1.163 317 H CB 0.063 29.764 29.762 -0.102 0.000 1.381 317 H HN 0.173 nan 8.280 nan 0.000 0.581 318 H N 0.000 119.100 119.070 0.050 0.000 2.539 318 H HA 0.000 4.559 4.556 0.005 0.000 0.296 318 H CA 0.000 56.062 56.048 0.023 0.000 1.023 318 H CB 0.000 29.738 29.762 -0.041 0.000 1.292 318 H HN 0.000 nan 8.280 nan 0.000 0.496