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 2gn7_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APXXXXXXXX NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.354 176.300 0.090 0.000 2.045 2 D CA 0.000 54.080 54.000 0.133 0.000 0.868 2 D CB 0.000 40.853 40.800 0.088 0.000 0.688 3 S N 0.689 116.449 115.700 0.100 0.000 2.501 3 S HA 0.794 5.266 4.470 0.002 0.000 0.301 3 S C -0.822 173.845 174.600 0.112 0.000 1.096 3 S CA -0.695 57.553 58.200 0.081 0.000 1.063 3 S CB 2.535 65.766 63.200 0.052 0.000 1.042 3 S HN 0.203 nan 8.310 nan 0.000 0.494 4 L N 1.486 122.774 121.223 0.109 0.000 2.526 4 L HA 0.761 5.103 4.340 0.002 0.000 0.263 4 L C -1.300 175.608 176.870 0.063 0.000 0.943 4 L CA 0.171 55.097 54.840 0.144 0.000 0.859 4 L CB 2.064 44.269 42.059 0.244 0.000 1.313 4 L HN 0.896 nan 8.230 nan 0.000 0.406 5 S N 3.784 119.497 115.700 0.021 0.000 2.546 5 S HA 0.936 5.408 4.470 0.002 0.000 0.274 5 S C -1.511 173.017 174.600 -0.120 0.000 1.121 5 S CA -0.420 57.687 58.200 -0.154 0.000 0.887 5 S CB 1.748 64.874 63.200 -0.123 0.000 1.094 5 S HN 0.681 nan 8.310 nan 0.000 0.474 6 F N -1.287 118.516 119.950 -0.244 0.000 2.672 6 F HA 0.865 5.393 4.527 0.001 0.000 0.311 6 F C -0.454 175.065 175.800 -0.468 0.000 1.113 6 F CA -0.913 56.849 58.000 -0.397 0.000 0.996 6 F CB 0.829 39.439 39.000 -0.650 0.000 1.286 6 F HN 0.760 nan 8.300 nan 0.000 0.441 7 G N 1.258 109.906 108.800 -0.253 0.000 2.706 7 G HA2 0.655 4.617 3.960 0.002 0.000 0.297 7 G HA3 0.655 4.617 3.960 0.002 0.000 0.297 7 G C -2.442 172.211 174.900 -0.412 0.000 1.403 7 G CA -0.891 44.067 45.100 -0.236 0.000 0.954 7 G HN 0.524 nan 8.290 nan 0.000 0.500 8 F N 2.242 122.222 119.950 0.049 0.000 2.552 8 F HA 0.354 4.883 4.527 0.003 0.000 0.369 8 F C -1.334 174.336 175.800 -0.216 0.000 1.112 8 F CA -2.306 55.630 58.000 -0.106 0.000 1.129 8 F CB 2.581 41.400 39.000 -0.302 0.000 1.360 8 F HN 0.295 nan 8.300 nan 0.000 0.473 9 P HA -0.098 nan 4.420 nan 0.000 0.222 9 P C 0.544 177.807 177.300 -0.061 0.000 1.147 9 P CA 1.169 64.264 63.100 -0.009 0.000 0.790 9 P CB 0.724 32.425 31.700 0.002 0.000 0.780 10 T N -1.844 112.647 114.554 -0.105 0.000 2.792 10 T HA 0.512 4.864 4.350 0.002 0.000 0.303 10 T C -1.777 172.821 174.700 -0.170 0.000 1.310 10 T CA -0.586 61.440 62.100 -0.122 0.000 1.007 10 T CB 0.653 69.534 68.868 0.020 0.000 1.335 10 T HN -0.352 nan 8.240 nan 0.000 0.504 11 F N 2.654 122.714 119.950 0.183 0.000 2.550 11 F HA 0.405 4.933 4.527 0.002 0.000 0.312 11 F C -2.235 173.654 175.800 0.148 0.000 1.256 11 F CA -2.174 55.925 58.000 0.166 0.000 1.182 11 F CB 0.355 39.411 39.000 0.094 0.000 1.383 11 F HN 0.248 nan 8.300 nan 0.000 0.541 12 P HA -0.039 nan 4.420 nan 0.000 0.269 12 P C 1.156 178.586 177.300 0.217 0.000 1.211 12 P CA 0.451 63.680 63.100 0.216 0.000 0.781 12 P CB 0.953 32.758 31.700 0.175 0.000 0.877 13 S N 1.120 116.908 115.700 0.146 0.000 2.359 13 S HA -0.213 4.259 4.470 0.002 0.000 0.224 13 S C 1.250 175.927 174.600 0.128 0.000 1.035 13 S CA 1.650 59.917 58.200 0.111 0.000 1.018 13 S CB -1.043 62.191 63.200 0.057 0.000 0.876 13 S HN 0.561 nan 8.310 nan 0.000 0.448 14 D N 1.985 122.457 120.400 0.120 0.000 2.813 14 D HA 0.044 4.686 4.640 0.002 0.000 0.248 14 D C 0.243 176.633 176.300 0.151 0.000 1.254 14 D CA 0.062 54.131 54.000 0.114 0.000 0.921 14 D CB -0.494 40.359 40.800 0.088 0.000 1.118 14 D HN 0.312 nan 8.370 nan 0.000 0.450 15 Q N 0.228 120.153 119.800 0.208 0.000 2.474 15 Q HA 0.105 4.446 4.340 0.002 0.000 0.256 15 Q C 0.895 176.986 176.000 0.151 0.000 1.048 15 Q CA 0.558 56.499 55.803 0.230 0.000 0.922 15 Q CB 1.131 30.053 28.738 0.307 0.000 1.288 15 Q HN 0.329 nan 8.270 nan 0.000 0.484 16 K N 0.372 120.829 120.400 0.095 0.000 2.705 16 K HA 0.154 4.476 4.320 0.002 0.000 0.197 16 K C 0.309 176.855 176.600 -0.091 0.000 1.624 16 K CA -0.132 56.164 56.287 0.015 0.000 1.197 16 K CB 0.662 33.175 32.500 0.022 0.000 1.603 16 K HN 0.323 nan 8.250 nan 0.000 0.597 17 N N 1.423 120.051 118.700 -0.120 0.000 2.295 17 N HA 0.172 4.914 4.740 0.002 0.000 0.221 17 N C -0.554 174.638 175.510 -0.529 0.000 1.129 17 N CA 0.352 53.160 53.050 -0.403 0.000 0.836 17 N CB 0.638 38.796 38.487 -0.549 0.000 1.040 17 N HN 0.115 nan 8.380 nan 0.000 0.494 18 L N 0.986 121.983 121.223 -0.377 0.000 2.356 18 L HA 0.509 4.850 4.340 0.002 0.000 0.277 18 L C 0.210 176.748 176.870 -0.554 0.000 0.996 18 L CA -0.549 53.990 54.840 -0.503 0.000 0.822 18 L CB 2.316 43.943 42.059 -0.720 0.000 1.256 18 L HN -0.143 nan 8.230 nan 0.000 0.413 19 I N 3.625 123.961 120.570 -0.389 0.000 2.204 19 I HA 0.104 4.276 4.170 0.002 0.000 0.291 19 I C -0.229 175.774 176.117 -0.189 0.000 1.153 19 I CA -0.348 60.807 61.300 -0.241 0.000 1.546 19 I CB -0.490 37.423 38.000 -0.145 0.000 1.490 19 I HN 0.367 nan 8.210 nan 0.000 0.697 20 F N 3.344 123.257 119.950 -0.062 0.000 2.623 20 F HA -0.006 4.523 4.527 0.003 0.000 0.386 20 F C 0.975 176.742 175.800 -0.055 0.000 1.068 20 F CA 0.625 58.585 58.000 -0.066 0.000 1.265 20 F CB 0.072 39.028 39.000 -0.073 0.000 1.026 20 F HN 0.409 nan 8.300 nan 0.000 0.568 21 Q N 1.621 121.503 119.800 0.137 0.000 2.372 21 Q HA 0.571 4.913 4.340 0.002 0.000 0.273 21 Q C 0.433 176.443 176.000 0.017 0.000 1.078 21 Q CA -0.450 55.383 55.803 0.050 0.000 0.806 21 Q CB 2.480 31.228 28.738 0.017 0.000 1.332 21 Q HN 0.923 nan 8.270 nan 0.000 0.435 22 G N 2.262 111.055 108.800 -0.012 0.000 2.528 22 G HA2 -0.287 3.675 3.960 0.002 0.000 0.262 22 G HA3 -0.287 3.675 3.960 0.002 0.000 0.262 22 G C -0.060 174.814 174.900 -0.044 0.000 1.200 22 G CA 0.159 45.236 45.100 -0.039 0.000 0.951 22 G HN 0.753 nan 8.290 nan 0.000 0.566 23 D N 1.820 122.184 120.400 -0.061 0.000 2.363 23 D HA 0.323 4.964 4.640 0.002 0.000 0.226 23 D C 1.610 177.859 176.300 -0.084 0.000 1.020 23 D CA 1.000 54.956 54.000 -0.072 0.000 0.892 23 D CB -0.397 40.359 40.800 -0.073 0.000 0.900 23 D HN 0.942 nan 8.370 nan 0.000 0.531 24 A N 1.436 124.224 122.820 -0.054 0.000 2.565 24 A HA 0.210 4.532 4.320 0.002 0.000 0.237 24 A C 0.629 178.082 177.584 -0.218 0.000 1.053 24 A CA 0.459 52.477 52.037 -0.033 0.000 0.755 24 A CB 0.058 19.136 19.000 0.130 0.000 0.980 24 A HN 0.326 nan 8.150 nan 0.000 0.506 25 Q N 0.831 120.423 119.800 -0.348 0.000 2.973 25 Q HA 0.595 4.936 4.340 0.002 0.000 0.313 25 Q C -1.756 173.978 176.000 -0.443 0.000 0.860 25 Q CA -0.952 54.420 55.803 -0.717 0.000 0.780 25 Q CB 0.685 29.156 28.738 -0.445 0.000 1.485 25 Q HN 0.536 nan 8.270 nan 0.000 0.453 26 I N 0.872 121.198 120.570 -0.406 0.000 2.377 26 I HA 0.526 4.698 4.170 0.002 0.000 0.293 26 I C -0.833 175.239 176.117 -0.075 0.000 0.987 26 I CA -0.764 60.453 61.300 -0.139 0.000 1.185 26 I CB 1.625 39.610 38.000 -0.025 0.000 1.341 26 I HN 0.493 nan 8.210 nan 0.000 0.455 27 K N 5.335 125.726 120.400 -0.016 0.000 2.535 27 K HA 0.336 4.657 4.320 0.002 0.000 0.251 27 K C -0.783 175.840 176.600 0.039 0.000 0.942 27 K CA -0.885 55.403 56.287 0.001 0.000 0.798 27 K CB 1.722 34.215 32.500 -0.012 0.000 1.267 27 K HN 0.561 nan 8.250 nan 0.000 0.434 28 N N 3.257 121.983 118.700 0.043 0.000 2.725 28 N HA -0.203 4.538 4.740 0.002 0.000 0.251 28 N C -1.041 174.522 175.510 0.089 0.000 1.031 28 N CA 0.616 53.701 53.050 0.058 0.000 0.720 28 N CB -1.071 37.446 38.487 0.050 0.000 0.930 28 N HN 0.905 nan 8.380 nan 0.000 0.543 29 N N -2.031 116.734 118.700 0.108 0.000 2.688 29 N HA -0.196 4.545 4.740 0.002 0.000 0.258 29 N C 0.039 175.688 175.510 0.232 0.000 1.016 29 N CA 1.457 54.604 53.050 0.162 0.000 0.747 29 N CB -0.989 37.576 38.487 0.130 0.000 0.895 29 N HN 0.841 nan 8.380 nan 0.000 0.543 30 A N -1.407 121.554 122.820 0.236 0.000 2.536 30 A HA 0.725 5.047 4.320 0.002 0.000 0.293 30 A C -0.994 176.651 177.584 0.100 0.000 1.119 30 A CA -0.549 51.656 52.037 0.280 0.000 0.654 30 A CB 1.549 20.665 19.000 0.194 0.000 1.291 30 A HN 0.057 nan 8.150 nan 0.000 0.439 31 V N 1.903 121.789 119.914 -0.046 0.000 2.409 31 V HA 0.412 4.534 4.120 0.002 0.000 0.291 31 V C -0.887 175.162 176.094 -0.074 0.000 1.020 31 V CA -0.542 61.666 62.300 -0.152 0.000 0.848 31 V CB 1.551 33.109 31.823 -0.441 0.000 0.990 31 V HN 0.726 nan 8.190 nan 0.000 0.430 32 Q N 4.977 124.748 119.800 -0.049 0.000 2.503 32 Q HA 0.386 4.728 4.340 0.002 0.000 0.227 32 Q C 1.007 176.989 176.000 -0.029 0.000 1.109 32 Q CA -0.181 55.614 55.803 -0.013 0.000 0.922 32 Q CB 1.342 30.073 28.738 -0.013 0.000 1.249 32 Q HN 0.703 nan 8.270 nan 0.000 0.530 33 L N 0.682 121.888 121.223 -0.028 0.000 2.043 33 L HA -0.154 4.187 4.340 0.002 0.000 0.212 33 L C 1.201 178.015 176.870 -0.094 0.000 1.075 33 L CA 1.395 56.194 54.840 -0.068 0.000 0.752 33 L CB -0.463 41.535 42.059 -0.103 0.000 0.891 33 L HN 0.443 nan 8.230 nan 0.000 0.432 34 T N -2.250 112.267 114.554 -0.062 0.000 2.875 34 T HA 0.282 4.633 4.350 0.002 0.000 0.284 34 T C -0.107 174.591 174.700 -0.004 0.000 0.995 34 T CA -0.895 61.174 62.100 -0.051 0.000 1.060 34 T CB 2.234 71.117 68.868 0.026 0.000 0.967 34 T HN -0.017 nan 8.240 nan 0.000 0.476 35 K N 1.098 121.480 120.400 -0.030 0.000 2.344 35 K HA 0.300 4.622 4.320 0.002 0.000 0.260 35 K C -0.160 176.432 176.600 -0.013 0.000 0.988 35 K CA 0.083 56.347 56.287 -0.038 0.000 0.909 35 K CB 0.131 32.595 32.500 -0.059 0.000 0.968 35 K HN 0.982 nan 8.250 nan 0.000 0.505 36 T N 0.061 114.601 114.554 -0.024 0.000 3.172 36 T HA 0.127 4.478 4.350 0.002 0.000 0.320 36 T C -0.627 174.059 174.700 -0.024 0.000 1.085 36 T CA -1.215 60.880 62.100 -0.009 0.000 1.052 36 T CB 1.121 69.997 68.868 0.013 0.000 1.107 36 T HN 0.700 nan 8.240 nan 0.000 0.458 37 D N 2.434 122.818 120.400 -0.027 0.000 2.278 37 D HA 0.068 4.709 4.640 0.002 0.000 0.240 37 D C 1.326 177.615 176.300 -0.018 0.000 1.347 37 D CA -0.050 53.933 54.000 -0.029 0.000 0.945 37 D CB -0.019 40.763 40.800 -0.030 0.000 1.175 37 D HN 0.381 nan 8.370 nan 0.000 0.519 38 S N -0.571 115.118 115.700 -0.018 0.000 2.399 38 S HA -0.137 4.335 4.470 0.002 0.000 0.231 38 S C 1.314 175.911 174.600 -0.005 0.000 1.022 38 S CA 0.939 59.131 58.200 -0.013 0.000 0.983 38 S CB -0.418 62.774 63.200 -0.013 0.000 0.803 38 S HN 0.498 nan 8.310 nan 0.000 0.480 39 N N 0.568 119.267 118.700 -0.001 0.000 2.461 39 N HA 0.123 4.864 4.740 0.002 0.000 0.188 39 N C 1.348 176.864 175.510 0.011 0.000 1.134 39 N CA 0.853 53.907 53.050 0.006 0.000 0.878 39 N CB 0.441 38.933 38.487 0.008 0.000 0.972 39 N HN 0.549 nan 8.380 nan 0.000 0.456 40 G N 0.666 109.472 108.800 0.010 0.000 2.234 40 G HA2 -0.264 3.697 3.960 0.002 0.000 0.235 40 G HA3 -0.264 3.697 3.960 0.002 0.000 0.235 40 G C -0.028 174.890 174.900 0.029 0.000 0.997 40 G CA -0.273 44.838 45.100 0.018 0.000 0.623 40 G HN 0.408 nan 8.290 nan 0.000 0.514 41 N N 3.072 121.791 118.700 0.032 0.000 2.482 41 N HA 0.486 5.227 4.740 0.002 0.000 0.260 41 N C -2.016 173.529 175.510 0.058 0.000 1.236 41 N CA -0.561 52.523 53.050 0.056 0.000 0.938 41 N CB 0.939 39.464 38.487 0.064 0.000 1.128 41 N HN 0.282 nan 8.380 nan 0.000 0.448 42 P HA 0.032 nan 4.420 nan 0.000 0.274 42 P C -0.363 176.926 177.300 -0.018 0.000 1.231 42 P CA -0.334 62.834 63.100 0.113 0.000 0.790 42 P CB 0.910 32.753 31.700 0.239 0.000 0.951 43 V N -0.903 118.914 119.914 -0.163 0.000 3.352 43 V HA 0.939 5.061 4.120 0.002 0.000 0.299 43 V C -0.102 175.605 176.094 -0.645 0.000 1.228 43 V CA -1.057 60.981 62.300 -0.437 0.000 1.017 43 V CB 0.534 32.213 31.823 -0.241 0.000 1.237 43 V HN 0.729 nan 8.190 nan 0.000 0.472 44 A N -1.253 121.229 122.820 -0.563 0.000 2.350 44 A HA 0.734 5.056 4.320 0.002 0.000 0.318 44 A C 0.433 177.945 177.584 -0.121 0.000 1.132 44 A CA -0.086 51.764 52.037 -0.313 0.000 0.811 44 A CB 1.056 19.902 19.000 -0.257 0.000 1.313 44 A HN 2.025 nan 8.150 nan 0.000 0.454 45 S N -0.575 115.105 115.700 -0.034 0.000 3.631 45 S HA -0.130 4.341 4.470 0.002 0.000 0.366 45 S C 0.083 174.650 174.600 -0.055 0.000 0.993 45 S CA 1.281 59.460 58.200 -0.035 0.000 1.167 45 S CB -1.737 61.440 63.200 -0.038 0.000 0.909 45 S HN 1.581 nan 8.310 nan 0.000 0.478 46 T N 0.203 114.725 114.554 -0.053 0.000 2.863 46 T HA 0.727 5.078 4.350 0.002 0.000 0.285 46 T C -0.573 174.072 174.700 -0.091 0.000 1.009 46 T CA -0.425 61.634 62.100 -0.069 0.000 0.989 46 T CB 1.466 70.296 68.868 -0.063 0.000 1.004 46 T HN 0.277 nan 8.240 nan 0.000 0.455 47 V N 2.406 122.258 119.914 -0.103 0.000 2.969 47 V HA 0.909 5.030 4.120 0.002 0.000 0.304 47 V C 0.214 176.235 176.094 -0.122 0.000 1.192 47 V CA -0.565 61.653 62.300 -0.137 0.000 0.962 47 V CB 2.041 33.783 31.823 -0.135 0.000 1.045 47 V HN 1.270 nan 8.190 nan 0.000 0.428 48 G N 2.714 111.430 108.800 -0.140 0.000 2.673 48 G HA2 0.790 4.752 3.960 0.002 0.000 0.292 48 G HA3 0.790 4.752 3.960 0.002 0.000 0.292 48 G C -1.734 173.108 174.900 -0.097 0.000 1.450 48 G CA -0.791 44.251 45.100 -0.097 0.000 0.837 48 G HN 0.626 nan 8.290 nan 0.000 0.505 49 R N -0.860 119.614 120.500 -0.044 0.000 2.831 49 R HA 0.782 5.123 4.340 0.002 0.000 0.266 49 R C -0.899 175.430 176.300 0.049 0.000 1.051 49 R CA -0.991 55.104 56.100 -0.008 0.000 0.943 49 R CB 2.544 32.827 30.300 -0.029 0.000 1.228 49 R HN 0.793 nan 8.270 nan 0.000 0.467 50 I N -1.488 119.122 120.570 0.067 0.000 2.752 50 I HA 0.544 4.716 4.170 0.002 0.000 0.295 50 I C -1.482 174.641 176.117 0.009 0.000 1.219 50 I CA -1.041 60.239 61.300 -0.033 0.000 1.030 50 I CB 2.035 39.933 38.000 -0.170 0.000 1.259 50 I HN 0.367 nan 8.210 nan 0.000 0.423 51 L N 3.755 124.948 121.223 -0.050 0.000 2.283 51 L HA 0.587 4.929 4.340 0.002 0.000 0.259 51 L C -1.140 175.744 176.870 0.024 0.000 1.027 51 L CA -0.831 53.996 54.840 -0.023 0.000 0.828 51 L CB 2.402 44.415 42.059 -0.077 0.000 1.380 51 L HN 0.560 nan 8.230 nan 0.000 0.425 52 F N 0.030 119.931 119.950 -0.081 0.000 2.408 52 F HA 0.217 4.745 4.527 0.001 0.000 0.344 52 F C 1.375 177.062 175.800 -0.189 0.000 1.112 52 F CA -0.144 57.733 58.000 -0.205 0.000 1.096 52 F CB 1.562 40.292 39.000 -0.449 0.000 1.129 52 F HN 0.650 nan 8.300 nan 0.000 0.486 53 S N 4.561 119.809 115.700 -0.754 0.000 2.404 53 S HA -0.214 4.258 4.470 0.002 0.000 0.230 53 S C 1.189 175.614 174.600 -0.292 0.000 1.046 53 S CA 0.770 58.676 58.200 -0.490 0.000 1.135 53 S CB -1.253 61.623 63.200 -0.540 0.000 1.056 53 S HN 0.917 nan 8.310 nan 0.000 0.426 54 A N 2.553 125.188 122.820 -0.307 0.000 2.540 54 A HA 0.307 4.628 4.320 0.002 0.000 0.239 54 A C 0.367 178.062 177.584 0.185 0.000 1.061 54 A CA -0.237 51.824 52.037 0.041 0.000 0.758 54 A CB -0.132 19.006 19.000 0.230 0.000 0.991 54 A HN 0.661 nan 8.150 nan 0.000 0.502 55 Q N 0.564 120.471 119.800 0.178 0.000 2.260 55 Q HA 0.488 4.830 4.340 0.002 0.000 0.242 55 Q C -0.765 175.454 176.000 0.365 0.000 0.932 55 Q CA -0.603 55.343 55.803 0.239 0.000 0.891 55 Q CB 1.632 30.521 28.738 0.253 0.000 1.222 55 Q HN 0.509 nan 8.270 nan 0.000 0.453 56 V N 1.373 121.439 119.914 0.253 0.000 2.394 56 V HA 0.071 4.193 4.120 0.002 0.000 0.282 56 V C -0.215 175.880 176.094 0.001 0.000 1.031 56 V CA -0.503 61.903 62.300 0.176 0.000 0.881 56 V CB 1.066 32.938 31.823 0.082 0.000 0.982 56 V HN 0.753 nan 8.190 nan 0.000 0.451 57 H N 4.408 123.192 119.070 -0.476 0.000 3.224 57 H HA 0.080 4.637 4.556 0.002 0.000 0.265 57 H C 0.994 175.999 175.328 -0.539 0.000 1.461 57 H CA -0.666 54.633 56.048 -1.248 0.000 1.509 57 H CB 0.625 29.502 29.762 -1.477 0.000 1.686 57 H HN 0.663 nan 8.280 nan 0.000 0.514 58 L N 6.970 128.067 121.223 -0.210 0.000 1.956 58 L HA -0.128 4.214 4.340 0.002 0.000 0.216 58 L C 0.443 177.370 176.870 0.095 0.000 1.073 58 L CA 1.599 56.448 54.840 0.016 0.000 0.762 58 L CB -0.252 41.903 42.059 0.160 0.000 0.889 58 L HN 0.676 nan 8.230 nan 0.000 0.433 59 W N -1.739 119.445 121.300 -0.194 0.000 3.098 59 W HA 0.592 5.254 4.660 0.003 0.000 0.367 59 W C -1.041 175.326 176.519 -0.253 0.000 1.163 59 W CA -0.742 56.479 57.345 -0.207 0.000 1.113 59 W CB 0.909 30.343 29.460 -0.043 0.000 1.501 59 W HN 0.069 nan 8.180 nan 0.000 0.598 60 E N 1.412 121.623 120.200 0.018 0.000 2.334 60 E HA 0.114 4.466 4.350 0.002 0.000 0.280 60 E C 0.380 177.090 176.600 0.184 0.000 0.899 60 E CA -0.313 56.034 56.400 -0.088 0.000 0.813 60 E CB 2.553 32.186 29.700 -0.112 0.000 1.318 60 E HN 0.529 nan 8.360 nan 0.000 0.399 61 K N 1.882 122.379 120.400 0.162 0.000 2.026 61 K HA -0.140 4.181 4.320 0.002 0.000 0.208 61 K C 1.666 178.371 176.600 0.175 0.000 1.048 61 K CA 2.102 58.586 56.287 0.328 0.000 0.929 61 K CB -0.045 32.649 32.500 0.324 0.000 0.713 61 K HN 0.475 nan 8.250 nan 0.000 0.439 62 S N -0.125 115.642 115.700 0.111 0.000 2.462 62 S HA -0.141 4.330 4.470 0.002 0.000 0.243 62 S C 1.475 176.125 174.600 0.083 0.000 1.003 62 S CA 1.478 59.731 58.200 0.089 0.000 0.970 62 S CB -0.306 62.940 63.200 0.078 0.000 0.762 62 S HN 0.423 nan 8.310 nan 0.000 0.510 63 S N -0.908 114.846 115.700 0.090 0.000 2.900 63 S HA 0.438 4.909 4.470 0.002 0.000 0.253 63 S C 0.381 175.027 174.600 0.077 0.000 1.029 63 S CA 0.269 58.512 58.200 0.071 0.000 1.096 63 S CB -0.083 63.150 63.200 0.055 0.000 1.067 63 S HN 0.676 nan 8.310 nan 0.000 0.610 64 S N 1.411 117.178 115.700 0.112 0.000 3.477 64 S HA -0.198 4.273 4.470 0.002 0.000 0.371 64 S C -0.081 174.575 174.600 0.093 0.000 0.965 64 S CA 0.509 58.777 58.200 0.112 0.000 1.239 64 S CB -1.234 62.010 63.200 0.072 0.000 0.918 64 S HN 0.777 nan 8.310 nan 0.000 0.498 65 R N 0.072 120.641 120.500 0.116 0.000 2.670 65 R HA 0.837 5.178 4.340 0.002 0.000 0.289 65 R C 0.072 176.454 176.300 0.136 0.000 0.965 65 R CA -0.099 56.048 56.100 0.079 0.000 0.899 65 R CB 1.863 32.175 30.300 0.020 0.000 1.173 65 R HN 0.237 nan 8.270 nan 0.000 0.456 66 V N 0.429 120.417 119.914 0.124 0.000 2.960 66 V HA 0.827 4.948 4.120 0.002 0.000 0.315 66 V C -0.456 175.752 176.094 0.190 0.000 1.087 66 V CA -1.180 61.246 62.300 0.210 0.000 0.982 66 V CB 1.947 33.898 31.823 0.215 0.000 1.039 66 V HN 0.829 nan 8.190 nan 0.000 0.437 67 A N 2.901 125.894 122.820 0.289 0.000 2.320 67 A HA 0.553 4.874 4.320 0.002 0.000 0.287 67 A C 0.203 178.055 177.584 0.448 0.000 1.181 67 A CA -0.450 51.770 52.037 0.305 0.000 0.831 67 A CB -0.019 19.158 19.000 0.295 0.000 1.102 67 A HN 1.026 nan 8.150 nan 0.000 0.513 68 N N 2.805 121.625 118.700 0.199 0.000 2.422 68 N HA 0.496 5.237 4.740 0.002 0.000 0.264 68 N C -1.177 174.394 175.510 0.102 0.000 1.063 68 N CA 0.058 53.121 53.050 0.022 0.000 0.959 68 N CB 0.270 38.710 38.487 -0.078 0.000 1.087 68 N HN 0.500 nan 8.380 nan 0.000 0.483 69 F N 0.472 120.433 119.950 0.019 0.000 2.626 69 F HA 0.529 5.057 4.527 0.002 0.000 0.311 69 F C -1.077 174.614 175.800 -0.181 0.000 1.088 69 F CA -1.015 56.895 58.000 -0.149 0.000 0.949 69 F CB 1.216 40.132 39.000 -0.140 0.000 1.322 69 F HN 0.246 nan 8.300 nan 0.000 0.461 70 Q N 1.046 120.744 119.800 -0.169 0.000 2.375 70 Q HA 0.602 4.944 4.340 0.002 0.000 0.271 70 Q C -1.477 174.409 176.000 -0.190 0.000 1.074 70 Q CA -1.251 54.465 55.803 -0.145 0.000 0.808 70 Q CB 2.453 31.095 28.738 -0.160 0.000 1.327 70 Q HN 0.799 nan 8.270 nan 0.000 0.441 71 S N 1.913 117.640 115.700 0.045 0.000 2.756 71 S HA 0.253 4.724 4.470 0.002 0.000 0.303 71 S C -1.460 173.257 174.600 0.194 0.000 1.135 71 S CA -0.468 57.881 58.200 0.248 0.000 1.066 71 S CB 1.033 64.244 63.200 0.019 0.000 1.008 71 S HN 0.582 nan 8.310 nan 0.000 0.482 72 Q N 4.541 124.540 119.800 0.331 0.000 2.333 72 Q HA 0.730 5.072 4.340 0.002 0.000 0.267 72 Q C -1.278 175.022 176.000 0.500 0.000 1.012 72 Q CA -0.759 55.151 55.803 0.178 0.000 0.824 72 Q CB 0.950 29.744 28.738 0.095 0.000 1.290 72 Q HN 0.704 nan 8.270 nan 0.000 0.449 73 F N -0.238 119.903 119.950 0.318 0.000 2.789 73 F HA 0.790 5.318 4.527 0.002 0.000 0.319 73 F C -1.497 174.419 175.800 0.193 0.000 1.168 73 F CA -0.967 57.208 58.000 0.292 0.000 0.934 73 F CB 1.203 40.338 39.000 0.226 0.000 1.375 73 F HN 0.422 nan 8.300 nan 0.000 0.480 74 S N 0.744 116.748 115.700 0.506 0.000 2.543 74 S HA 0.837 5.308 4.470 0.002 0.000 0.271 74 S C -1.538 173.281 174.600 0.366 0.000 1.148 74 S CA -0.656 57.730 58.200 0.310 0.000 0.914 74 S CB 1.579 64.858 63.200 0.131 0.000 1.096 74 S HN 1.455 nan 8.310 nan 0.000 0.471 75 F N -0.351 119.685 119.950 0.144 0.000 2.601 75 F HA 0.917 5.445 4.527 0.002 0.000 0.309 75 F C -0.625 175.243 175.800 0.114 0.000 1.089 75 F CA -0.893 57.161 58.000 0.090 0.000 0.940 75 F CB 1.481 40.501 39.000 0.032 0.000 1.273 75 F HN 0.761 nan 8.300 nan 0.000 0.450 76 S N 2.853 118.613 115.700 0.099 0.000 2.526 76 S HA 0.887 5.358 4.470 0.002 0.000 0.293 76 S C -1.327 173.341 174.600 0.113 0.000 1.092 76 S CA -0.840 57.380 58.200 0.032 0.000 0.980 76 S CB 1.745 64.961 63.200 0.026 0.000 1.048 76 S HN 0.826 nan 8.310 nan 0.000 0.483 77 L N 1.852 123.122 121.223 0.078 0.000 2.346 77 L HA 0.713 5.055 4.340 0.002 0.000 0.276 77 L C -0.272 176.589 176.870 -0.015 0.000 1.006 77 L CA -0.703 54.147 54.840 0.017 0.000 0.817 77 L CB 1.921 43.988 42.059 0.015 0.000 1.272 77 L HN 0.778 nan 8.230 nan 0.000 0.421 78 K N 1.574 121.963 120.400 -0.019 0.000 2.502 78 K HA 0.734 5.055 4.320 0.002 0.000 0.257 78 K C -1.500 175.106 176.600 0.010 0.000 0.938 78 K CA -0.381 55.901 56.287 -0.007 0.000 0.819 78 K CB 2.347 34.853 32.500 0.010 0.000 1.333 78 K HN 0.576 nan 8.250 nan 0.000 0.434 79 S N 3.376 119.077 115.700 0.001 0.000 2.602 79 S HA 0.236 4.707 4.470 0.002 0.000 0.301 79 S C -2.319 172.266 174.600 -0.026 0.000 1.091 79 S CA -0.959 57.248 58.200 0.011 0.000 0.895 79 S CB 1.165 64.353 63.200 -0.019 0.000 1.090 79 S HN 0.620 nan 8.310 nan 0.000 0.449 80 P HA -0.000 nan 4.420 nan 0.000 0.215 80 P C 1.255 178.514 177.300 -0.068 0.000 1.157 80 P CA 1.346 64.436 63.100 -0.018 0.000 0.868 80 P CB -0.668 31.046 31.700 0.023 0.000 0.788 81 L N 2.265 123.401 121.223 -0.146 0.000 2.771 81 L HA 0.022 4.364 4.340 0.002 0.000 0.278 81 L C 2.180 178.970 176.870 -0.133 0.000 1.175 81 L CA 0.988 55.709 54.840 -0.199 0.000 0.973 81 L CB -1.998 39.803 42.059 -0.430 0.000 1.286 81 L HN 0.340 nan 8.230 nan 0.000 0.481 82 S N 1.084 116.731 115.700 -0.089 0.000 2.422 82 S HA -0.203 4.268 4.470 0.002 0.000 0.241 82 S C 1.000 175.560 174.600 -0.067 0.000 1.076 82 S CA 1.916 60.077 58.200 -0.065 0.000 1.066 82 S CB -1.126 62.045 63.200 -0.047 0.000 0.890 82 S HN 2.423 nan 8.310 nan 0.000 0.465 83 N N 1.028 119.683 118.700 -0.075 0.000 2.696 83 N HA 0.606 5.348 4.740 0.002 0.000 0.246 83 N C 0.119 175.591 175.510 -0.064 0.000 1.057 83 N CA -0.209 52.807 53.050 -0.056 0.000 0.867 83 N CB 0.650 39.120 38.487 -0.029 0.000 1.141 83 N HN 0.721 nan 8.380 nan 0.000 0.517 84 G N -0.165 108.597 108.800 -0.062 0.000 2.771 84 G HA2 0.651 4.613 3.960 0.002 0.000 0.242 84 G HA3 0.651 4.613 3.960 0.002 0.000 0.242 84 G C 0.384 175.303 174.900 0.031 0.000 1.233 84 G CA 0.702 45.774 45.100 -0.047 0.000 0.858 84 G HN 1.744 nan 8.290 nan 0.000 0.591 85 A N -0.263 122.610 122.820 0.088 0.000 2.583 85 A HA 0.578 4.900 4.320 0.002 0.000 0.292 85 A C 0.079 177.819 177.584 0.261 0.000 1.045 85 A CA -0.279 51.864 52.037 0.178 0.000 0.672 85 A CB 0.790 19.874 19.000 0.140 0.000 1.283 85 A HN 0.469 nan 8.150 nan 0.000 0.419 86 D N -0.148 120.406 120.400 0.256 0.000 2.379 86 D HA 0.398 5.040 4.640 0.002 0.000 0.218 86 D C 0.843 177.368 176.300 0.375 0.000 1.006 86 D CA 1.812 55.935 54.000 0.205 0.000 0.893 86 D CB 1.161 41.866 40.800 -0.159 0.000 1.019 86 D HN 1.298 nan 8.370 nan 0.000 0.503 87 G N 0.553 109.606 108.800 0.422 0.000 2.339 87 G HA2 0.262 4.224 3.960 0.002 0.000 0.302 87 G HA3 0.262 4.224 3.960 0.002 0.000 0.302 87 G C -1.715 173.377 174.900 0.321 0.000 1.425 87 G CA -0.783 44.561 45.100 0.406 0.000 0.899 87 G HN 0.078 nan 8.290 nan 0.000 0.619 88 I N 0.003 120.709 120.570 0.228 0.000 3.076 88 I HA 0.885 5.057 4.170 0.002 0.000 0.313 88 I C 0.062 176.144 176.117 -0.059 0.000 1.053 88 I CA -0.745 60.555 61.300 0.000 0.000 1.048 88 I CB 2.014 39.850 38.000 -0.273 0.000 1.264 88 I HN 1.522 nan 8.210 nan 0.000 0.498 89 A N 3.906 126.667 122.820 -0.098 0.000 2.565 89 A HA 0.396 4.718 4.320 0.002 0.000 0.298 89 A C -1.708 175.790 177.584 -0.143 0.000 1.062 89 A CA -0.424 51.593 52.037 -0.033 0.000 0.723 89 A CB 0.600 19.575 19.000 -0.042 0.000 1.282 89 A HN 0.586 nan 8.150 nan 0.000 0.400 90 F N 4.442 124.181 119.950 -0.353 0.000 2.404 90 F HA 0.714 5.243 4.527 0.002 0.000 0.358 90 F C -0.586 175.103 175.800 -0.184 0.000 1.120 90 F CA -0.988 56.569 58.000 -0.738 0.000 1.144 90 F CB 0.344 38.901 39.000 -0.738 0.000 1.133 90 F HN 0.584 nan 8.300 nan 0.000 0.495 91 F N 5.424 124.719 119.950 -1.092 0.000 2.618 91 F HA 0.842 5.371 4.527 0.003 0.000 0.332 91 F C -1.637 173.669 175.800 -0.822 0.000 1.061 91 F CA -2.518 55.040 58.000 -0.736 0.000 0.974 91 F CB 0.998 39.722 39.000 -0.460 0.000 1.310 91 F HN 0.219 nan 8.300 nan 0.000 0.491 92 I N 1.901 122.193 120.570 -0.463 0.000 2.497 92 I HA 0.687 4.859 4.170 0.002 0.000 0.284 92 I C -0.648 175.362 176.117 -0.178 0.000 1.060 92 I CA -0.660 60.374 61.300 -0.442 0.000 1.071 92 I CB 1.304 39.147 38.000 -0.262 0.000 1.216 92 I HN 1.022 nan 8.210 nan 0.000 0.442 93 A N 7.051 129.758 122.820 -0.189 0.000 2.483 93 A HA 0.961 5.282 4.320 0.002 0.000 0.286 93 A C -2.917 174.658 177.584 -0.015 0.000 1.207 93 A CA -1.899 50.134 52.037 -0.007 0.000 0.764 93 A CB 1.388 20.473 19.000 0.141 0.000 1.341 93 A HN 0.343 nan 8.150 nan 0.000 0.428 94 P HA 0.094 nan 4.420 nan 0.000 0.269 94 P C -1.761 175.549 177.300 0.017 0.000 1.217 94 P CA -0.713 62.411 63.100 0.040 0.000 0.783 94 P CB 0.333 32.063 31.700 0.049 0.000 0.898 95 P HA -0.238 nan 4.420 nan 0.000 0.216 95 P C 0.604 177.898 177.300 -0.010 0.000 1.150 95 P CA 1.862 64.965 63.100 0.004 0.000 0.843 95 P CB -0.190 31.518 31.700 0.014 0.000 0.787 96 D N -1.318 119.080 120.400 -0.003 0.000 2.340 96 D HA -0.027 4.614 4.640 0.002 0.000 0.220 96 D C 0.550 176.852 176.300 0.003 0.000 1.039 96 D CA 0.019 54.014 54.000 -0.007 0.000 0.866 96 D CB -1.419 39.376 40.800 -0.010 0.000 0.913 96 D HN 0.015 nan 8.370 nan 0.000 0.523 97 T N 0.693 115.259 114.554 0.019 0.000 2.891 97 T HA 0.209 4.560 4.350 0.002 0.000 0.296 97 T C 0.213 174.931 174.700 0.029 0.000 1.025 97 T CA 0.577 62.699 62.100 0.038 0.000 1.149 97 T CB 0.091 69.021 68.868 0.104 0.000 1.007 97 T HN 0.440 nan 8.240 nan 0.000 0.528 98 T N 2.721 117.275 114.554 -0.001 0.000 2.887 98 T HA 0.599 4.950 4.350 0.002 0.000 0.292 98 T C 0.212 174.878 174.700 -0.057 0.000 1.087 98 T CA -1.096 60.993 62.100 -0.019 0.000 1.009 98 T CB 0.778 69.633 68.868 -0.022 0.000 1.203 98 T HN 0.579 nan 8.240 nan 0.000 0.518 99 I N 2.327 122.853 120.570 -0.074 0.000 2.662 99 I HA 0.177 4.348 4.170 0.002 0.000 0.285 99 I C -2.116 173.946 176.117 -0.092 0.000 1.161 99 I CA -1.542 59.690 61.300 -0.114 0.000 1.415 99 I CB 0.026 37.962 38.000 -0.106 0.000 1.385 99 I HN 0.450 nan 8.210 nan 0.000 0.552 100 P HA 0.010 nan 4.420 nan 0.000 0.271 100 P C -0.143 177.124 177.300 -0.055 0.000 1.226 100 P CA -0.140 62.918 63.100 -0.069 0.000 0.765 100 P CB 0.686 32.344 31.700 -0.070 0.000 0.835 101 S N 3.750 119.427 115.700 -0.038 0.000 2.702 101 S HA 0.171 4.642 4.470 0.002 0.000 0.314 101 S C 1.332 175.915 174.600 -0.030 0.000 1.244 101 S CA 0.941 59.122 58.200 -0.032 0.000 1.058 101 S CB -1.246 61.941 63.200 -0.022 0.000 0.783 101 S HN 0.937 nan 8.310 nan 0.000 0.503 102 G N 3.549 112.328 108.800 -0.035 0.000 2.295 102 G HA2 -0.249 3.713 3.960 0.002 0.000 0.287 102 G HA3 -0.249 3.713 3.960 0.002 0.000 0.287 102 G C 0.482 175.361 174.900 -0.034 0.000 1.055 102 G CA 0.566 45.647 45.100 -0.031 0.000 0.922 102 G HN 1.633 nan 8.290 nan 0.000 0.503 103 S N -1.170 114.498 115.700 -0.054 0.000 2.572 103 S HA 0.554 5.025 4.470 0.002 0.000 0.228 103 S C 1.423 175.970 174.600 -0.089 0.000 0.963 103 S CA 0.608 58.770 58.200 -0.062 0.000 0.939 103 S CB 0.839 63.978 63.200 -0.100 0.000 0.804 103 S HN 1.477 nan 8.310 nan 0.000 0.480 104 G N 0.610 109.359 108.800 -0.084 0.000 2.683 104 G HA2 0.501 4.462 3.960 0.002 0.000 0.260 104 G HA3 0.501 4.462 3.960 0.002 0.000 0.260 104 G C 0.782 175.618 174.900 -0.106 0.000 1.238 104 G CA 0.026 45.067 45.100 -0.099 0.000 0.934 104 G HN 1.249 nan 8.290 nan 0.000 0.534 105 G N -0.695 108.035 108.800 -0.118 0.000 2.539 105 G HA2 0.133 4.094 3.960 0.002 0.000 0.256 105 G HA3 0.133 4.094 3.960 0.002 0.000 0.256 105 G C 1.398 176.127 174.900 -0.284 0.000 1.233 105 G CA 0.616 45.627 45.100 -0.149 0.000 0.936 105 G HN 1.857 nan 8.290 nan 0.000 0.571 106 G N -0.301 108.238 108.800 -0.435 0.000 2.615 106 G HA2 0.171 4.132 3.960 0.002 0.000 0.213 106 G HA3 0.171 4.132 3.960 0.002 0.000 0.213 106 G C 1.553 176.124 174.900 -0.548 0.000 1.135 106 G CA 1.298 45.813 45.100 -0.975 0.000 0.772 106 G HN 0.747 nan 8.290 nan 0.000 0.542 107 L N -0.628 120.466 121.223 -0.215 0.000 2.529 107 L HA 0.313 4.655 4.340 0.002 0.000 0.223 107 L C 1.009 177.877 176.870 -0.004 0.000 1.113 107 L CA -0.129 54.721 54.840 0.017 0.000 0.861 107 L CB -0.069 42.025 42.059 0.058 0.000 1.012 107 L HN 0.131 nan 8.230 nan 0.000 0.461 108 L N 0.362 121.498 121.223 -0.146 0.000 3.865 108 L HA -0.251 4.091 4.340 0.002 0.000 0.408 108 L C 1.117 177.823 176.870 -0.274 0.000 1.209 108 L CA 0.210 54.939 54.840 -0.186 0.000 0.940 108 L CB -2.700 39.286 42.059 -0.121 0.000 1.971 108 L HN 0.528 nan 8.230 nan 0.000 0.899 109 G N -0.821 107.832 108.800 -0.245 0.000 2.212 109 G HA2 -0.336 3.625 3.960 0.002 0.000 0.267 109 G HA3 -0.336 3.625 3.960 0.002 0.000 0.267 109 G C 0.771 175.411 174.900 -0.432 0.000 1.002 109 G CA 0.957 45.885 45.100 -0.286 0.000 0.729 109 G HN 0.509 nan 8.290 nan 0.000 0.517 110 L N -2.312 118.581 121.223 -0.549 0.000 2.435 110 L HA 0.443 4.784 4.340 0.002 0.000 0.195 110 L C 1.212 177.627 176.870 -0.758 0.000 1.072 110 L CA 0.215 54.511 54.840 -0.907 0.000 0.833 110 L CB -0.048 41.134 42.059 -1.462 0.000 1.081 110 L HN 0.158 nan 8.230 nan 0.000 0.485 111 F N -0.232 119.637 119.950 -0.136 0.000 2.497 111 F HA 0.722 5.251 4.527 0.003 0.000 0.331 111 F C 0.170 175.928 175.800 -0.069 0.000 1.060 111 F CA -1.077 56.875 58.000 -0.081 0.000 0.989 111 F CB 0.985 39.958 39.000 -0.046 0.000 1.245 111 F HN -0.221 nan 8.300 nan 0.000 0.486 112 A N 1.246 124.161 122.820 0.158 0.000 2.414 112 A HA 0.776 5.097 4.320 0.002 0.000 0.306 112 A C -2.282 175.344 177.584 0.070 0.000 1.054 112 A CA -1.370 50.710 52.037 0.073 0.000 0.724 112 A CB 0.485 19.503 19.000 0.030 0.000 1.267 112 A HN 0.638 nan 8.150 nan 0.000 0.418 123 Q N 1.999 121.857 119.800 0.097 0.000 2.466 123 Q HA 0.580 4.922 4.340 0.002 0.000 0.242 123 Q C -1.677 174.382 176.000 0.098 0.000 1.046 123 Q CA -0.625 55.235 55.803 0.095 0.000 0.841 123 Q CB 0.697 29.486 28.738 0.085 0.000 1.193 123 Q HN 0.413 nan 8.270 nan 0.000 0.508 124 V N 3.410 123.394 119.914 0.116 0.000 3.258 124 V HA 0.536 4.657 4.120 0.002 0.000 0.299 124 V C -0.936 175.229 176.094 0.118 0.000 1.376 124 V CA -0.900 61.467 62.300 0.112 0.000 1.063 124 V CB 2.547 34.436 31.823 0.109 0.000 1.103 124 V HN 0.608 nan 8.190 nan 0.000 0.451 125 I N 1.379 122.007 120.570 0.096 0.000 2.545 125 I HA 0.884 5.055 4.170 0.002 0.000 0.292 125 I C -0.168 176.018 176.117 0.115 0.000 1.040 125 I CA -0.458 60.905 61.300 0.104 0.000 1.068 125 I CB 1.813 39.862 38.000 0.082 0.000 1.251 125 I HN 0.902 nan 8.210 nan 0.000 0.424 126 A N 5.031 127.942 122.820 0.151 0.000 2.604 126 A HA 0.746 5.068 4.320 0.002 0.000 0.295 126 A C -1.446 176.244 177.584 0.176 0.000 1.067 126 A CA -0.440 51.690 52.037 0.154 0.000 0.683 126 A CB 2.042 21.119 19.000 0.127 0.000 1.281 126 A HN 0.335 nan 8.150 nan 0.000 0.407 127 V N 2.771 122.813 119.914 0.213 0.000 2.313 127 V HA 0.234 4.355 4.120 0.002 0.000 0.262 127 V C 0.169 176.319 176.094 0.093 0.000 1.011 127 V CA -0.274 62.120 62.300 0.157 0.000 0.858 127 V CB 0.369 32.380 31.823 0.314 0.000 1.104 127 V HN 0.952 nan 8.190 nan 0.000 0.456 128 E N 2.200 122.396 120.200 -0.006 0.000 2.383 128 E HA 0.334 4.685 4.350 0.002 0.000 0.264 128 E C -1.279 175.162 176.600 -0.266 0.000 1.050 128 E CA -0.382 56.016 56.400 -0.003 0.000 0.896 128 E CB 0.904 30.630 29.700 0.043 0.000 0.982 128 E HN 0.354 nan 8.360 nan 0.000 0.424 129 F N 2.436 122.233 119.950 -0.256 0.000 2.371 129 F HA 0.250 4.778 4.527 0.002 0.000 0.343 129 F C -0.230 175.509 175.800 -0.101 0.000 1.150 129 F CA -0.889 56.862 58.000 -0.415 0.000 1.220 129 F CB 0.428 39.067 39.000 -0.601 0.000 1.475 129 F HN 0.326 nan 8.300 nan 0.000 0.521 130 D N 0.225 120.565 120.400 -0.100 0.000 2.360 130 D HA 0.302 4.944 4.640 0.002 0.000 0.242 130 D C 1.183 177.587 176.300 0.173 0.000 1.184 130 D CA 0.364 54.386 54.000 0.037 0.000 0.930 130 D CB 1.162 41.723 40.800 -0.399 0.000 1.161 130 D HN 0.464 nan 8.370 nan 0.000 0.447 131 T N -3.255 111.427 114.554 0.214 0.000 3.502 131 T HA 0.156 4.507 4.350 0.002 0.000 0.310 131 T C 0.206 174.975 174.700 0.115 0.000 0.902 131 T CA -0.570 61.615 62.100 0.142 0.000 0.964 131 T CB -0.786 68.191 68.868 0.181 0.000 1.200 131 T HN 0.279 nan 8.240 nan 0.000 0.599 132 F N 0.748 120.704 119.950 0.010 0.000 2.375 132 F HA 0.820 5.349 4.527 0.002 0.000 0.317 132 F C 0.435 176.229 175.800 -0.011 0.000 1.124 132 F CA -2.222 55.783 58.000 0.009 0.000 1.050 132 F CB -0.308 38.708 39.000 0.026 0.000 1.314 132 F HN 0.220 nan 8.300 nan 0.000 0.511 133 Y N -1.065 119.329 120.300 0.156 0.000 2.376 133 Y HA 0.809 5.361 4.550 0.002 0.000 0.325 133 Y C -0.484 175.529 175.900 0.188 0.000 1.199 133 Y CA -1.668 56.481 58.100 0.082 0.000 1.206 133 Y CB 0.853 39.377 38.460 0.106 0.000 1.229 133 Y HN 1.286 nan 8.280 nan 0.000 0.480 134 A N 1.697 124.639 122.820 0.203 0.000 2.569 134 A HA 0.600 4.921 4.320 0.002 0.000 0.282 134 A C 0.214 177.934 177.584 0.226 0.000 1.165 134 A CA 0.062 52.291 52.037 0.321 0.000 0.747 134 A CB 0.073 nan 19.000 nan 0.000 1.215 134 A HN 2.135 nan 8.150 nan 0.000 0.431 135 Q N 0.541 120.430 119.800 0.149 0.000 2.294 135 Q HA 0.399 4.740 4.340 0.002 0.000 0.207 135 Q C 0.511 176.543 176.000 0.053 0.000 0.887 135 Q CA 1.820 57.677 55.803 0.090 0.000 0.987 135 Q CB -1.165 nan 28.738 nan 0.000 1.101 135 Q HN 1.904 nan 8.270 nan 0.000 0.447 136 D N -2.686 117.739 120.400 0.040 0.000 2.649 136 D HA 0.442 5.084 4.640 0.002 0.000 0.507 136 D C 0.808 177.006 176.300 -0.171 0.000 1.091 136 D CA 0.480 54.454 54.000 -0.043 0.000 1.076 136 D CB -1.238 nan 40.800 nan 0.000 1.647 136 D HN 1.162 nan 8.370 nan 0.000 0.356 137 S N 0.825 116.405 115.700 -0.200 0.000 3.298 137 S HA 0.176 4.647 4.470 0.002 0.000 0.389 137 S C 0.964 175.049 174.600 -0.859 0.000 1.186 137 S CA 0.775 58.460 58.200 -0.859 0.000 1.034 137 S CB -0.263 nan 63.200 nan 0.000 0.735 137 S HN 0.475 nan 8.310 nan 0.000 0.510 138 N N 1.999 120.174 118.700 -0.876 0.000 2.236 138 N HA 0.160 4.901 4.740 0.002 0.000 0.196 138 N C 0.998 176.213 175.510 -0.491 0.000 1.114 138 N CA 0.905 53.639 53.050 -0.526 0.000 0.859 138 N CB 0.813 39.093 38.487 -0.344 0.000 0.982 138 N HN 0.866 nan 8.380 nan 0.000 0.493 139 T N -1.114 113.011 114.554 -0.714 0.000 3.475 139 T HA 0.358 4.709 4.350 0.002 0.000 0.310 139 T C -0.299 174.304 174.700 -0.163 0.000 0.963 139 T CA -0.550 61.342 62.100 -0.347 0.000 0.985 139 T CB -0.102 68.639 68.868 -0.212 0.000 1.198 139 T HN 0.258 nan 8.240 nan 0.000 0.508 140 W N -0.610 120.586 121.300 -0.173 0.000 2.733 140 W HA 0.616 5.277 4.660 0.002 0.000 0.441 140 W C -2.506 173.922 176.519 -0.152 0.000 1.036 140 W CA -1.111 56.109 57.345 -0.208 0.000 1.208 140 W CB 0.281 29.430 29.460 -0.519 0.000 1.454 140 W HN -0.013 nan 8.180 nan 0.000 0.610 141 D N 2.228 122.890 120.400 0.435 0.000 2.464 141 D HA 0.410 5.051 4.640 0.002 0.000 0.243 141 D C -1.064 175.451 176.300 0.359 0.000 1.104 141 D CA -2.134 52.039 54.000 0.289 0.000 0.883 141 D CB 1.951 42.842 40.800 0.152 0.000 1.050 141 D HN 0.029 nan 8.370 nan 0.000 0.524 142 P HA -0.243 nan 4.420 nan 0.000 0.215 142 P C 0.712 178.053 177.300 0.068 0.000 1.163 142 P CA 1.379 64.658 63.100 0.300 0.000 0.894 142 P CB -0.286 31.624 31.700 0.351 0.000 0.791 143 N N -1.242 117.507 118.700 0.082 0.000 2.581 143 N HA 0.263 5.005 4.740 0.002 0.000 0.230 143 N C 0.288 175.815 175.510 0.028 0.000 1.310 143 N CA 0.587 53.663 53.050 0.044 0.000 0.886 143 N CB -1.579 nan 38.487 nan 0.000 1.205 143 N HN 0.583 nan 8.380 nan 0.000 0.488 144 Y N -2.025 118.278 120.300 0.006 0.000 2.380 144 Y HA 0.536 5.088 4.550 0.002 0.000 0.320 144 Y C -2.930 172.960 175.900 -0.016 0.000 1.272 144 Y CA -1.922 56.184 58.100 0.010 0.000 1.165 144 Y CB 0.257 38.750 38.460 0.055 0.000 1.319 144 Y HN 0.190 nan 8.280 nan 0.000 0.443 145 P HA 0.261 nan 4.420 nan 0.000 0.276 145 P C -0.603 176.841 177.300 0.239 0.000 1.264 145 P CA 1.610 64.760 63.100 0.083 0.000 0.815 145 P CB 0.860 32.622 31.700 0.104 0.000 1.121 146 H N -3.194 115.919 119.070 0.071 0.000 3.005 146 H HA 0.416 4.973 4.556 0.003 0.000 0.311 146 H C -1.565 173.714 175.328 -0.082 0.000 1.366 146 H CA -0.855 55.218 56.048 0.041 0.000 1.210 146 H CB -0.124 29.585 29.762 -0.089 0.000 1.894 146 H HN 0.206 nan 8.280 nan 0.000 0.520 147 I N 1.465 121.905 120.570 -0.216 0.000 2.336 147 I HA 0.533 4.704 4.170 0.002 0.000 0.292 147 I C 0.525 176.483 176.117 -0.265 0.000 0.991 147 I CA -0.374 60.583 61.300 -0.572 0.000 1.227 147 I CB 1.752 39.336 38.000 -0.693 0.000 1.366 147 I HN 0.744 nan 8.210 nan 0.000 0.466 148 G N 6.767 115.403 108.800 -0.273 0.000 2.542 148 G HA2 0.671 4.632 3.960 0.002 0.000 0.311 148 G HA3 0.671 4.632 3.960 0.002 0.000 0.311 148 G C -0.875 173.996 174.900 -0.047 0.000 1.298 148 G CA -0.520 44.563 45.100 -0.029 0.000 0.973 148 G HN 0.471 nan 8.290 nan 0.000 0.487 149 I N 2.219 122.770 120.570 -0.031 0.000 2.301 149 I HA 0.171 4.342 4.170 0.002 0.000 0.292 149 I C -0.781 175.319 176.117 -0.028 0.000 1.046 149 I CA -0.602 60.683 61.300 -0.025 0.000 1.282 149 I CB 1.273 39.234 38.000 -0.066 0.000 1.409 149 I HN 0.261 nan 8.210 nan 0.000 0.484 150 D N 6.998 127.435 120.400 0.061 0.000 2.280 150 D HA 0.339 4.980 4.640 0.002 0.000 0.236 150 D C -0.463 175.897 176.300 0.100 0.000 1.082 150 D CA -0.147 53.911 54.000 0.096 0.000 0.834 150 D CB 2.219 43.187 40.800 0.279 0.000 1.100 150 D HN 0.035 nan 8.370 nan 0.000 0.486 151 V N 2.593 122.535 119.914 0.047 0.000 2.378 151 V HA 0.341 4.463 4.120 0.002 0.000 0.288 151 V C 0.768 176.908 176.094 0.077 0.000 1.016 151 V CA -0.512 61.830 62.300 0.070 0.000 0.840 151 V CB 0.859 32.718 31.823 0.061 0.000 0.994 151 V HN 0.828 nan 8.190 nan 0.000 0.431 152 N N 3.556 122.323 118.700 0.112 0.000 1.324 152 N HA -0.313 4.428 4.740 0.002 0.000 0.111 152 N C 1.813 177.392 175.510 0.113 0.000 0.839 152 N CA 2.160 55.276 53.050 0.110 0.000 0.856 152 N CB -1.098 37.432 38.487 0.071 0.000 0.936 152 N HN 1.630 nan 8.380 nan 0.000 0.657 153 S N -0.482 115.255 115.700 0.062 0.000 2.419 153 S HA 0.016 4.487 4.470 0.002 0.000 0.233 153 S C 1.277 175.812 174.600 -0.108 0.000 1.016 153 S CA 1.454 59.652 58.200 -0.004 0.000 0.974 153 S CB -0.761 62.439 63.200 0.000 0.000 0.786 153 S HN 0.753 nan 8.310 nan 0.000 0.492 154 I N 2.894 123.427 120.570 -0.062 0.000 2.574 154 I HA 0.110 4.281 4.170 0.002 0.000 0.291 154 I C 0.683 176.729 176.117 -0.119 0.000 1.131 154 I CA 0.009 61.257 61.300 -0.086 0.000 1.352 154 I CB -0.149 37.821 38.000 -0.049 0.000 1.431 154 I HN 0.072 nan 8.210 nan 0.000 0.543 155 R N 4.171 124.565 120.500 -0.176 0.000 2.390 155 R HA 0.239 4.581 4.340 0.002 0.000 0.291 155 R C 0.596 176.892 176.300 -0.007 0.000 1.070 155 R CA -0.268 55.746 56.100 -0.143 0.000 1.014 155 R CB 0.875 31.056 30.300 -0.198 0.000 1.007 155 R HN 0.647 nan 8.270 nan 0.000 0.466 156 S N 0.740 116.478 115.700 0.063 0.000 3.524 156 S HA -0.112 4.359 4.470 0.002 0.000 0.377 156 S C 0.973 175.555 174.600 -0.031 0.000 0.949 156 S CA 0.631 58.892 58.200 0.102 0.000 1.264 156 S CB -1.237 62.176 63.200 0.354 0.000 0.918 156 S HN 0.679 nan 8.310 nan 0.000 0.517 157 V N -2.041 117.778 119.914 -0.159 0.000 3.590 157 V HA 0.484 4.606 4.120 0.002 0.000 0.272 157 V C 0.335 176.217 176.094 -0.353 0.000 1.233 157 V CA 1.366 63.501 62.300 -0.275 0.000 1.182 157 V CB -0.638 30.923 31.823 -0.436 0.000 0.901 157 V HN 0.616 nan 8.190 nan 0.000 0.485 158 K N 0.392 120.676 120.400 -0.193 0.000 2.669 158 K HA 0.426 4.747 4.320 0.002 0.000 0.274 158 K C -0.593 176.013 176.600 0.010 0.000 1.057 158 K CA 0.551 56.788 56.287 -0.083 0.000 1.001 158 K CB 0.660 33.075 32.500 -0.140 0.000 1.384 158 K HN 0.588 nan 8.250 nan 0.000 0.418 159 T N -0.537 114.067 114.554 0.082 0.000 2.804 159 T HA 0.843 5.194 4.350 0.002 0.000 0.290 159 T C -1.333 173.445 174.700 0.131 0.000 1.099 159 T CA -0.573 61.612 62.100 0.141 0.000 1.011 159 T CB 1.741 70.781 68.868 0.287 0.000 1.291 159 T HN 0.802 nan 8.240 nan 0.000 0.523 160 V N 0.132 120.134 119.914 0.148 0.000 2.777 160 V HA 0.751 4.872 4.120 0.002 0.000 0.306 160 V C -0.055 176.181 176.094 0.235 0.000 1.112 160 V CA -0.170 62.228 62.300 0.162 0.000 0.917 160 V CB 1.181 33.084 31.823 0.133 0.000 1.018 160 V HN 1.518 nan 8.190 nan 0.000 0.426 161 K N 4.438 124.990 120.400 0.253 0.000 2.550 161 K HA 0.247 4.569 4.320 0.002 0.000 0.280 161 K C -0.834 176.052 176.600 0.477 0.000 0.987 161 K CA 0.982 57.452 56.287 0.305 0.000 1.048 161 K CB 0.118 32.761 32.500 0.239 0.000 0.879 161 K HN 1.103 nan 8.250 nan 0.000 0.491 162 W N 0.362 121.768 121.300 0.176 0.000 3.205 162 W HA 0.611 5.273 4.660 0.003 0.000 0.336 162 W C -1.481 175.100 176.519 0.104 0.000 1.171 162 W CA -0.698 56.686 57.345 0.065 0.000 1.035 162 W CB 1.673 31.061 29.460 -0.118 0.000 1.500 162 W HN 0.701 nan 8.180 nan 0.000 0.602 163 D N 1.187 121.141 120.400 -0.742 0.000 2.964 163 D HA 0.262 4.903 4.640 0.002 0.000 0.234 163 D C -1.211 174.430 176.300 -1.098 0.000 1.223 163 D CA -0.705 52.952 54.000 -0.571 0.000 0.889 163 D CB 1.885 42.645 40.800 -0.067 0.000 1.609 163 D HN 0.208 nan 8.370 nan 0.000 0.523 164 R N 2.439 122.521 120.500 -0.698 0.000 2.196 164 R HA 0.401 4.743 4.340 0.002 0.000 0.340 164 R C -0.606 175.483 176.300 -0.353 0.000 1.043 164 R CA -0.500 55.230 56.100 -0.617 0.000 0.883 164 R CB 0.417 30.507 30.300 -0.350 0.000 1.078 164 R HN 0.358 nan 8.270 nan 0.000 0.462 165 R N 3.485 123.795 120.500 -0.316 0.000 2.247 165 R HA 0.075 4.417 4.340 0.002 0.000 0.329 165 R C -0.909 175.274 176.300 -0.195 0.000 1.014 165 R CA -0.716 55.208 56.100 -0.293 0.000 0.907 165 R CB 1.018 30.996 30.300 -0.537 0.000 1.146 165 R HN 0.654 nan 8.270 nan 0.000 0.499 166 D N 1.248 121.561 120.400 -0.146 0.000 2.533 166 D HA 0.002 4.643 4.640 0.002 0.000 0.236 166 D C 1.387 177.636 176.300 -0.084 0.000 1.137 166 D CA 2.214 56.157 54.000 -0.095 0.000 0.867 166 D CB 0.571 41.325 40.800 -0.078 0.000 1.170 166 D HN 0.705 nan 8.370 nan 0.000 0.474 167 G N 2.887 111.656 108.800 -0.052 0.000 2.353 167 G HA2 -0.367 3.595 3.960 0.002 0.000 0.258 167 G HA3 -0.367 3.595 3.960 0.002 0.000 0.258 167 G C 0.347 175.220 174.900 -0.044 0.000 1.013 167 G CA 0.535 45.614 45.100 -0.036 0.000 0.622 167 G HN 0.623 nan 8.290 nan 0.000 0.535 168 Q N 1.056 120.804 119.800 -0.087 0.000 2.288 168 Q HA 0.529 4.870 4.340 0.002 0.000 0.254 168 Q C 0.049 176.041 176.000 -0.014 0.000 0.932 168 Q CA -0.076 55.670 55.803 -0.095 0.000 0.902 168 Q CB 1.107 29.687 28.738 -0.264 0.000 1.203 168 Q HN 0.319 nan 8.270 nan 0.000 0.415 169 S N 1.842 117.556 115.700 0.022 0.000 2.580 169 S HA 0.332 4.803 4.470 0.002 0.000 0.274 169 S C -0.624 174.029 174.600 0.088 0.000 1.329 169 S CA -0.580 57.624 58.200 0.007 0.000 1.036 169 S CB 0.538 63.748 63.200 0.017 0.000 0.919 169 S HN 0.396 nan 8.310 nan 0.000 0.515 170 L N 3.492 124.610 121.223 -0.176 0.000 2.345 170 L HA 0.372 4.714 4.340 0.002 0.000 0.274 170 L C -0.593 176.129 176.870 -0.246 0.000 0.999 170 L CA -0.187 54.501 54.840 -0.253 0.000 0.849 170 L CB 0.768 42.504 42.059 -0.538 0.000 1.220 170 L HN 0.506 nan 8.230 nan 0.000 0.422 171 N N 3.525 122.160 118.700 -0.109 0.000 2.442 171 N HA 0.507 5.248 4.740 0.002 0.000 0.265 171 N C -0.252 175.164 175.510 -0.157 0.000 1.138 171 N CA -0.304 52.688 53.050 -0.098 0.000 0.956 171 N CB 1.405 39.870 38.487 -0.038 0.000 1.067 171 N HN 0.441 nan 8.380 nan 0.000 0.474 172 V N 1.755 121.474 119.914 -0.326 0.000 3.019 172 V HA 0.660 4.782 4.120 0.002 0.000 0.317 172 V C -0.371 175.420 176.094 -0.504 0.000 1.094 172 V CA -0.856 61.190 62.300 -0.422 0.000 1.000 172 V CB 1.908 33.350 31.823 -0.634 0.000 1.060 172 V HN 0.579 nan 8.190 nan 0.000 0.443 173 L N 3.028 124.078 121.223 -0.288 0.000 2.568 173 L HA 0.557 4.899 4.340 0.002 0.000 0.262 173 L C -0.931 175.894 176.870 -0.076 0.000 0.980 173 L CA 0.024 54.757 54.840 -0.179 0.000 0.882 173 L CB 1.669 43.670 42.059 -0.097 0.000 1.198 173 L HN 0.404 nan 8.230 nan 0.000 0.425 174 V N 3.620 123.508 119.914 -0.044 0.000 2.353 174 V HA 0.470 4.592 4.120 0.002 0.000 0.264 174 V C 0.464 176.595 176.094 0.062 0.000 1.049 174 V CA 0.119 62.458 62.300 0.065 0.000 0.896 174 V CB 0.953 32.839 31.823 0.105 0.000 1.025 174 V HN 0.830 nan 8.190 nan 0.000 0.475 175 T N 2.824 117.383 114.554 0.008 0.000 2.786 175 T HA 0.647 4.998 4.350 0.002 0.000 0.283 175 T C -0.996 173.606 174.700 -0.164 0.000 0.992 175 T CA -0.526 61.515 62.100 -0.099 0.000 0.954 175 T CB 1.110 69.910 68.868 -0.113 0.000 0.934 175 T HN 0.277 nan 8.240 nan 0.000 0.440 176 F N 3.978 123.540 119.950 -0.647 0.000 2.444 176 F HA 0.661 5.190 4.527 0.002 0.000 0.342 176 F C -0.509 174.968 175.800 -0.537 0.000 1.121 176 F CA -1.245 56.341 58.000 -0.689 0.000 0.997 176 F CB 1.592 39.872 39.000 -1.201 0.000 1.130 176 F HN 0.725 nan 8.300 nan 0.000 0.454 177 N N 8.153 126.170 118.700 -1.138 0.000 2.518 177 N HA 0.418 5.159 4.740 0.002 0.000 0.254 177 N C -2.115 172.760 175.510 -1.059 0.000 0.979 177 N CA -2.480 50.062 53.050 -0.846 0.000 0.930 177 N CB 1.844 40.056 38.487 -0.458 0.000 1.152 177 N HN 0.289 nan 8.380 nan 0.000 0.505 178 P HA -0.102 nan 4.420 nan 0.000 0.221 178 P C 0.397 177.554 177.300 -0.239 0.000 1.145 178 P CA 0.891 63.754 63.100 -0.396 0.000 0.795 178 P CB 0.307 31.970 31.700 -0.062 0.000 0.775 179 S N -0.699 114.855 115.700 -0.244 0.000 2.547 179 S HA -0.023 4.448 4.470 0.002 0.000 0.235 179 S C 1.566 176.071 174.600 -0.158 0.000 0.980 179 S CA 1.664 59.768 58.200 -0.160 0.000 0.941 179 S CB -0.650 62.464 63.200 -0.143 0.000 0.763 179 S HN 0.493 nan 8.310 nan 0.000 0.532 180 T N -2.543 111.882 114.554 -0.216 0.000 3.147 180 T HA 0.236 4.587 4.350 0.002 0.000 0.275 180 T C 0.367 174.967 174.700 -0.167 0.000 0.879 180 T CA -0.450 61.547 62.100 -0.171 0.000 0.863 180 T CB 0.006 68.772 68.868 -0.170 0.000 1.236 180 T HN 0.231 nan 8.240 nan 0.000 0.582 181 R N 1.069 121.405 120.500 -0.273 0.000 3.651 181 R HA -0.117 4.225 4.340 0.002 0.000 0.292 181 R C -0.637 175.683 176.300 0.033 0.000 1.161 181 R CA 0.560 56.620 56.100 -0.067 0.000 0.787 181 R CB -2.369 28.006 30.300 0.125 0.000 1.249 181 R HN 0.439 nan 8.270 nan 0.000 0.476 182 N N 1.257 119.814 118.700 -0.238 0.000 2.426 182 N HA 0.214 4.956 4.740 0.002 0.000 0.257 182 N C -1.004 174.511 175.510 0.008 0.000 1.002 182 N CA -0.322 52.678 53.050 -0.084 0.000 0.942 182 N CB 1.060 39.464 38.487 -0.137 0.000 1.112 182 N HN 0.105 nan 8.380 nan 0.000 0.499 183 L N 4.115 125.473 121.223 0.224 0.000 2.262 183 L HA 0.443 4.784 4.340 0.002 0.000 0.288 183 L C -0.842 176.120 176.870 0.155 0.000 1.035 183 L CA -0.375 54.631 54.840 0.277 0.000 0.820 183 L CB 0.705 42.982 42.059 0.363 0.000 1.204 183 L HN 0.352 nan 8.230 nan 0.000 0.424 184 D N 3.655 124.105 120.400 0.083 0.000 2.185 184 D HA 0.558 5.199 4.640 0.002 0.000 0.247 184 D C -0.942 175.399 176.300 0.069 0.000 1.027 184 D CA -0.028 54.008 54.000 0.059 0.000 0.861 184 D CB 2.442 43.248 40.800 0.010 0.000 1.202 184 D HN 0.234 nan 8.370 nan 0.000 0.453 185 V N 2.023 121.976 119.914 0.064 0.000 2.447 185 V HA 0.309 4.430 4.120 0.002 0.000 0.292 185 V C -0.376 175.746 176.094 0.047 0.000 1.021 185 V CA -0.771 61.569 62.300 0.066 0.000 0.850 185 V CB 1.863 33.721 31.823 0.058 0.000 1.005 185 V HN 0.270 nan 8.190 nan 0.000 0.426 186 V N 4.403 124.336 119.914 0.033 0.000 2.350 186 V HA 0.798 4.919 4.120 0.002 0.000 0.285 186 V C 0.355 176.470 176.094 0.035 0.000 1.014 186 V CA -0.366 61.954 62.300 0.033 0.000 0.831 186 V CB 1.578 33.406 31.823 0.008 0.000 1.000 186 V HN 0.942 nan 8.190 nan 0.000 0.433 187 A N 4.118 126.995 122.820 0.094 0.000 2.318 187 A HA 0.966 5.287 4.320 0.002 0.000 0.324 187 A C 0.088 177.734 177.584 0.104 0.000 1.170 187 A CA -0.296 51.798 52.037 0.095 0.000 0.810 187 A CB 1.500 20.630 19.000 0.216 0.000 1.198 187 A HN 0.905 nan 8.150 nan 0.000 0.484 188 T N -0.820 113.737 114.554 0.005 0.000 2.864 188 T HA 0.709 5.060 4.350 0.002 0.000 0.299 188 T C -0.495 174.174 174.700 -0.051 0.000 1.166 188 T CA -0.505 61.610 62.100 0.026 0.000 1.007 188 T CB 0.737 69.637 68.868 0.053 0.000 1.219 188 T HN 0.476 nan 8.240 nan 0.000 0.506 189 Y N -0.065 120.341 120.300 0.177 0.000 2.698 189 Y HA 0.452 5.003 4.550 0.002 0.000 0.349 189 Y C 2.381 178.316 175.900 0.058 0.000 1.242 189 Y CA -0.968 57.197 58.100 0.108 0.000 1.341 189 Y CB 0.859 39.397 38.460 0.130 0.000 1.558 189 Y HN 0.710 nan 8.280 nan 0.000 0.649 190 S N -0.233 115.624 115.700 0.261 0.000 2.436 190 S HA -0.113 4.358 4.470 0.002 0.000 0.228 190 S C 0.614 175.273 174.600 0.098 0.000 1.014 190 S CA 1.085 59.361 58.200 0.125 0.000 0.950 190 S CB -0.256 62.987 63.200 0.072 0.000 0.784 190 S HN 0.684 nan 8.310 nan 0.000 0.504 191 D N 0.162 120.632 120.400 0.117 0.000 2.722 191 D HA 0.295 4.936 4.640 0.002 0.000 0.239 191 D C 1.121 177.474 176.300 0.088 0.000 1.249 191 D CA 0.293 54.340 54.000 0.079 0.000 0.830 191 D CB -0.331 40.500 40.800 0.053 0.000 1.025 191 D HN 0.300 nan 8.370 nan 0.000 0.486 192 G N 0.516 109.375 108.800 0.098 0.000 2.257 192 G HA2 -0.333 3.629 3.960 0.002 0.000 0.267 192 G HA3 -0.333 3.629 3.960 0.002 0.000 0.267 192 G C 0.618 175.567 174.900 0.081 0.000 0.984 192 G CA 0.533 45.678 45.100 0.074 0.000 0.626 192 G HN 0.481 nan 8.290 nan 0.000 0.540 193 T N 1.753 116.393 114.554 0.142 0.000 2.750 193 T HA 0.278 4.629 4.350 0.002 0.000 0.277 193 T C 0.550 175.285 174.700 0.058 0.000 0.996 193 T CA 0.805 62.980 62.100 0.126 0.000 1.195 193 T CB 0.627 69.727 68.868 0.387 0.000 0.963 193 T HN 0.572 nan 8.240 nan 0.000 0.516 194 R N 3.000 123.425 120.500 -0.125 0.000 2.437 194 R HA 0.404 4.746 4.340 0.002 0.000 0.310 194 R C -1.597 174.565 176.300 -0.229 0.000 0.955 194 R CA -0.676 55.373 56.100 -0.085 0.000 0.851 194 R CB 0.826 31.105 30.300 -0.035 0.000 1.161 194 R HN 0.564 nan 8.270 nan 0.000 0.446 195 Y N 2.498 122.834 120.300 0.060 0.000 2.376 195 Y HA 0.303 4.855 4.550 0.002 0.000 0.340 195 Y C -0.120 175.796 175.900 0.027 0.000 0.965 195 Y CA -0.816 57.330 58.100 0.077 0.000 1.078 195 Y CB 1.873 40.415 38.460 0.137 0.000 1.193 195 Y HN 0.597 nan 8.280 nan 0.000 0.452 196 E N 0.834 121.124 120.200 0.150 0.000 2.429 196 E HA 0.854 5.205 4.350 0.002 0.000 0.276 196 E C -2.005 174.637 176.600 0.070 0.000 0.953 196 E CA -1.361 55.091 56.400 0.086 0.000 0.787 196 E CB 2.973 32.707 29.700 0.056 0.000 1.307 196 E HN 0.382 nan 8.360 nan 0.000 0.458 197 V N 0.638 120.584 119.914 0.054 0.000 2.882 197 V HA 0.481 4.603 4.120 0.002 0.000 0.295 197 V C -1.772 174.371 176.094 0.081 0.000 1.273 197 V CA -0.217 62.122 62.300 0.064 0.000 0.949 197 V CB 2.141 33.990 31.823 0.043 0.000 1.071 197 V HN 0.854 nan 8.190 nan 0.000 0.432 198 S N 5.186 120.950 115.700 0.105 0.000 2.648 198 S HA 0.924 5.396 4.470 0.002 0.000 0.305 198 S C -1.610 173.125 174.600 0.225 0.000 1.094 198 S CA -0.530 57.745 58.200 0.124 0.000 0.983 198 S CB 1.923 65.163 63.200 0.068 0.000 1.101 198 S HN 1.033 nan 8.310 nan 0.000 0.514 199 Y N 0.809 121.142 120.300 0.055 0.000 2.314 199 Y HA 0.192 4.744 4.550 0.002 0.000 0.317 199 Y C -0.896 175.053 175.900 0.082 0.000 1.234 199 Y CA -0.386 57.751 58.100 0.061 0.000 1.111 199 Y CB 0.956 39.455 38.460 0.065 0.000 1.283 199 Y HN 0.739 nan 8.280 nan 0.000 0.418 200 E N 5.028 124.980 120.200 -0.413 0.000 2.292 200 E HA 0.389 4.740 4.350 0.002 0.000 0.265 200 E C -1.530 174.993 176.600 -0.128 0.000 1.093 200 E CA -0.009 56.251 56.400 -0.232 0.000 0.922 200 E CB 0.687 30.217 29.700 -0.282 0.000 1.001 200 E HN 0.431 nan 8.360 nan 0.000 0.444 201 V N 4.982 124.988 119.914 0.153 0.000 2.709 201 V HA 0.192 4.314 4.120 0.002 0.000 0.308 201 V C -1.069 175.131 176.094 0.177 0.000 1.062 201 V CA -0.825 61.588 62.300 0.189 0.000 0.901 201 V CB 2.060 34.018 31.823 0.225 0.000 1.003 201 V HN 0.709 nan 8.190 nan 0.000 0.425 202 D N 5.152 125.596 120.400 0.074 0.000 2.500 202 D HA 0.135 4.776 4.640 0.002 0.000 0.219 202 D C 1.385 177.635 176.300 -0.084 0.000 1.137 202 D CA 0.230 54.246 54.000 0.026 0.000 0.946 202 D CB 1.459 42.243 40.800 -0.027 0.000 1.022 202 D HN 0.628 nan 8.370 nan 0.000 0.518 203 V N 2.854 122.671 119.914 -0.162 0.000 2.418 203 V HA -0.349 3.773 4.120 0.002 0.000 0.258 203 V C 2.100 178.044 176.094 -0.249 0.000 1.088 203 V CA 1.461 63.621 62.300 -0.233 0.000 1.091 203 V CB -0.820 30.815 31.823 -0.312 0.000 0.669 203 V HN 0.389 nan 8.190 nan 0.000 0.461 204 R N 1.807 122.020 120.500 -0.478 0.000 2.075 204 R HA -0.067 4.275 4.340 0.002 0.000 0.232 204 R C 2.612 178.655 176.300 -0.428 0.000 1.126 204 R CA 1.646 57.179 56.100 -0.945 0.000 0.963 204 R CB -0.710 28.825 30.300 -1.274 0.000 0.858 204 R HN 0.804 nan 8.270 nan 0.000 0.435 205 S N 0.280 115.835 115.700 -0.241 0.000 2.595 205 S HA -0.042 4.429 4.470 0.002 0.000 0.235 205 S C 1.632 176.221 174.600 -0.018 0.000 0.974 205 S CA 0.892 59.033 58.200 -0.099 0.000 0.942 205 S CB 0.033 63.196 63.200 -0.061 0.000 0.766 205 S HN 0.287 nan 8.310 nan 0.000 0.536 206 V N -3.799 116.112 119.914 -0.005 0.000 3.392 206 V HA 0.589 4.711 4.120 0.002 0.000 0.294 206 V C -0.526 175.627 176.094 0.099 0.000 1.561 206 V CA -0.564 61.767 62.300 0.052 0.000 1.056 206 V CB -0.126 31.725 31.823 0.048 0.000 0.882 206 V HN 0.238 nan 8.190 nan 0.000 0.440 207 L N 1.921 123.237 121.223 0.154 0.000 2.424 207 L HA 0.736 5.078 4.340 0.002 0.000 0.258 207 L C -2.742 174.384 176.870 0.426 0.000 0.995 207 L CA -1.702 53.273 54.840 0.223 0.000 0.821 207 L CB 2.744 44.904 42.059 0.169 0.000 1.383 207 L HN -0.112 nan 8.230 nan 0.000 0.410 208 P HA 0.109 nan 4.420 nan 0.000 0.271 208 P C 0.047 177.387 177.300 0.065 0.000 1.218 208 P CA -0.139 63.096 63.100 0.225 0.000 0.780 208 P CB 0.909 32.690 31.700 0.134 0.000 0.901 209 E N 0.878 120.797 120.200 -0.468 0.000 2.208 209 E HA -0.192 4.160 4.350 0.002 0.000 0.202 209 E C -0.197 176.140 176.600 -0.438 0.000 1.014 209 E CA 1.627 57.430 56.400 -0.995 0.000 0.819 209 E CB -0.098 29.034 29.700 -0.947 0.000 0.735 209 E HN 0.526 nan 8.360 nan 0.000 0.469 210 W N 0.214 121.440 121.300 -0.124 0.000 2.475 210 W HA 0.363 5.024 4.660 0.002 0.000 0.317 210 W C -0.105 176.397 176.519 -0.029 0.000 1.046 210 W CA -0.744 56.568 57.345 -0.055 0.000 1.215 210 W CB 1.208 30.592 29.460 -0.127 0.000 1.335 210 W HN -0.238 nan 8.180 nan 0.000 0.471 211 V N 0.765 120.780 119.914 0.168 0.000 3.084 211 V HA 0.747 4.869 4.120 0.002 0.000 0.311 211 V C -1.130 174.983 176.094 0.032 0.000 1.311 211 V CA -1.749 60.593 62.300 0.069 0.000 1.062 211 V CB 2.047 33.869 31.823 -0.001 0.000 1.113 211 V HN 0.462 nan 8.190 nan 0.000 0.468 212 R N -0.356 120.098 120.500 -0.076 0.000 2.686 212 R HA 0.818 5.160 4.340 0.002 0.000 0.283 212 R C -1.293 174.820 176.300 -0.313 0.000 0.978 212 R CA -0.297 55.728 56.100 -0.126 0.000 0.897 212 R CB 2.229 32.461 30.300 -0.114 0.000 1.192 212 R HN 1.182 nan 8.270 nan 0.000 0.457 213 V N 0.386 120.122 119.914 -0.297 0.000 2.555 213 V HA 1.051 5.172 4.120 0.002 0.000 0.302 213 V C -0.106 175.826 176.094 -0.270 0.000 1.038 213 V CA -0.050 61.975 62.300 -0.457 0.000 0.887 213 V CB 1.284 32.844 31.823 -0.437 0.000 0.991 213 V HN 0.898 nan 8.190 nan 0.000 0.434 214 G N 2.771 111.110 108.800 -0.769 0.000 2.427 214 G HA2 0.622 4.584 3.960 0.002 0.000 0.306 214 G HA3 0.622 4.584 3.960 0.002 0.000 0.306 214 G C -1.985 172.513 174.900 -0.669 0.000 1.280 214 G CA -0.709 44.132 45.100 -0.432 0.000 0.837 214 G HN 0.657 nan 8.290 nan 0.000 0.482 215 F N 0.019 119.842 119.950 -0.212 0.000 2.556 215 F HA 0.881 5.409 4.527 0.002 0.000 0.327 215 F C 0.600 176.418 175.800 0.029 0.000 1.059 215 F CA -0.896 57.047 58.000 -0.095 0.000 0.953 215 F CB 2.474 41.253 39.000 -0.368 0.000 1.227 215 F HN 0.532 nan 8.300 nan 0.000 0.478 216 S N 0.478 116.193 115.700 0.025 0.000 2.541 216 S HA 0.919 5.391 4.470 0.002 0.000 0.271 216 S C -1.323 173.154 174.600 -0.205 0.000 1.133 216 S CA -0.163 57.922 58.200 -0.193 0.000 0.876 216 S CB 1.361 64.241 63.200 -0.534 0.000 1.105 216 S HN 1.123 nan 8.310 nan 0.000 0.470 217 A N 1.939 124.604 122.820 -0.258 0.000 2.567 217 A HA 1.084 5.405 4.320 0.002 0.000 0.289 217 A C -0.769 176.575 177.584 -0.399 0.000 1.177 217 A CA -0.265 51.543 52.037 -0.382 0.000 0.694 217 A CB 1.003 19.641 19.000 -0.603 0.000 1.292 217 A HN 2.120 nan 8.150 nan 0.000 0.425 218 A N -0.831 121.697 122.820 -0.488 0.000 2.549 218 A HA 0.756 5.078 4.320 0.002 0.000 0.291 218 A C -0.881 176.601 177.584 -0.169 0.000 1.034 218 A CA 0.143 52.009 52.037 -0.285 0.000 0.655 218 A CB 0.581 19.455 19.000 -0.210 0.000 1.299 218 A HN 1.745 nan 8.150 nan 0.000 0.427 219 S N -0.873 114.787 115.700 -0.067 0.000 2.543 219 S HA 0.764 5.235 4.470 0.002 0.000 0.271 219 S C 0.361 174.981 174.600 0.033 0.000 1.148 219 S CA 0.026 58.258 58.200 0.054 0.000 0.914 219 S CB 1.829 65.135 63.200 0.178 0.000 1.096 219 S HN 1.778 nan 8.310 nan 0.000 0.471 220 G N 1.005 109.836 108.800 0.053 0.000 3.414 220 G HA2 0.375 4.336 3.960 0.002 0.000 0.196 220 G HA3 0.375 4.336 3.960 0.002 0.000 0.196 220 G C 0.648 175.609 174.900 0.102 0.000 1.486 220 G CA -0.096 45.028 45.100 0.040 0.000 0.811 220 G HN 0.608 nan 8.290 nan 0.000 0.704 221 E N -0.097 120.153 120.200 0.083 0.000 2.136 221 E HA -0.125 4.226 4.350 0.002 0.000 0.202 221 E C 1.099 177.811 176.600 0.188 0.000 1.019 221 E CA 1.496 57.961 56.400 0.108 0.000 0.819 221 E CB -0.028 29.716 29.700 0.073 0.000 0.739 221 E HN 0.500 nan 8.360 nan 0.000 0.458 222 Q N -1.947 117.946 119.800 0.155 0.000 2.306 222 Q HA 0.488 4.830 4.340 0.002 0.000 0.269 222 Q C -1.096 175.032 176.000 0.213 0.000 1.053 222 Q CA -0.957 54.894 55.803 0.080 0.000 0.879 222 Q CB 1.709 30.418 28.738 -0.047 0.000 1.344 222 Q HN 0.143 nan 8.270 nan 0.000 0.464 223 Y N -1.975 118.359 120.300 0.056 0.000 2.818 223 Y HA 0.706 5.258 4.550 0.002 0.000 0.322 223 Y C -1.124 174.824 175.900 0.079 0.000 1.323 223 Y CA -1.260 56.887 58.100 0.079 0.000 1.090 223 Y CB 1.171 39.667 38.460 0.061 0.000 1.328 223 Y HN 0.679 nan 8.280 nan 0.000 0.482 224 Q N -1.235 118.733 119.800 0.281 0.000 2.939 224 Q HA 0.428 4.770 4.340 0.002 0.000 0.274 224 Q C -1.675 174.402 176.000 0.129 0.000 0.941 224 Q CA -0.871 54.998 55.803 0.111 0.000 0.824 224 Q CB 0.964 29.682 28.738 -0.034 0.000 1.779 224 Q HN 0.912 nan 8.270 nan 0.000 0.470 225 T N -1.143 113.436 114.554 0.043 0.000 2.882 225 T HA 0.549 4.901 4.350 0.002 0.000 0.287 225 T C -0.315 174.352 174.700 -0.054 0.000 1.014 225 T CA -0.230 61.939 62.100 0.115 0.000 1.049 225 T CB 0.528 69.447 68.868 0.086 0.000 1.001 225 T HN 0.683 nan 8.240 nan 0.000 0.525 226 H N -0.628 118.496 119.070 0.091 0.000 2.616 226 H HA 0.335 4.892 4.556 0.002 0.000 0.229 226 H C -0.245 175.132 175.328 0.082 0.000 1.418 226 H CA -0.593 55.520 56.048 0.108 0.000 1.248 226 H CB -0.273 29.514 29.762 0.041 0.000 1.822 226 H HN 0.636 nan 8.280 nan 0.000 0.522 227 T N 2.182 116.842 114.554 0.176 0.000 2.793 227 T HA 0.009 4.360 4.350 0.002 0.000 0.289 227 T C 0.307 175.098 174.700 0.152 0.000 0.956 227 T CA -0.058 62.122 62.100 0.134 0.000 1.177 227 T CB 0.063 69.002 68.868 0.119 0.000 0.897 227 T HN 0.165 nan 8.240 nan 0.000 0.533 228 L N 4.638 125.900 121.223 0.064 0.000 2.261 228 L HA 0.320 4.662 4.340 0.002 0.000 0.289 228 L C 0.911 177.994 176.870 0.355 0.000 1.059 228 L CA 0.252 55.125 54.840 0.054 0.000 0.816 228 L CB 0.524 42.378 42.059 -0.341 0.000 1.191 228 L HN 0.632 nan 8.230 nan 0.000 0.431 229 E N 1.751 122.168 120.200 0.361 0.000 2.251 229 E HA 0.143 4.494 4.350 0.002 0.000 0.194 229 E C -0.165 176.517 176.600 0.135 0.000 0.964 229 E CA 0.569 57.152 56.400 0.305 0.000 0.868 229 E CB 0.391 30.196 29.700 0.175 0.000 0.828 229 E HN 0.720 nan 8.360 nan 0.000 0.481 230 S N -0.957 114.833 115.700 0.150 0.000 2.565 230 S HA 0.549 5.021 4.470 0.002 0.000 0.269 230 S C -1.954 172.839 174.600 0.322 0.000 1.153 230 S CA -1.090 57.102 58.200 -0.012 0.000 0.835 230 S CB 1.828 65.064 63.200 0.059 0.000 1.122 230 S HN 0.207 nan 8.310 nan 0.000 0.462 231 W N 0.777 122.166 121.300 0.148 0.000 3.153 231 W HA 0.749 5.411 4.660 0.004 0.000 0.316 231 W C -1.872 174.878 176.519 0.385 0.000 1.255 231 W CA -0.369 57.226 57.345 0.416 0.000 1.192 231 W CB 1.285 31.137 29.460 0.654 0.000 1.400 231 W HN 1.005 nan 8.180 nan 0.000 0.568 232 S N 3.037 118.996 115.700 0.431 0.000 2.537 232 S HA 0.767 5.238 4.470 0.002 0.000 0.271 232 S C -2.035 172.477 174.600 -0.148 0.000 1.148 232 S CA -0.567 57.623 58.200 -0.017 0.000 0.868 232 S CB 1.959 65.178 63.200 0.032 0.000 1.115 232 S HN 0.462 nan 8.310 nan 0.000 0.461 233 F N 1.253 120.777 119.950 -0.711 0.000 2.628 233 F HA 0.704 5.232 4.527 0.002 0.000 0.309 233 F C -0.881 174.545 175.800 -0.623 0.000 1.108 233 F CA 0.036 57.646 58.000 -0.649 0.000 0.971 233 F CB 2.041 40.437 39.000 -1.005 0.000 1.279 233 F HN 0.551 nan 8.300 nan 0.000 0.441 234 T N 3.543 117.479 114.554 -1.030 0.000 2.956 234 T HA 0.660 5.011 4.350 0.002 0.000 0.312 234 T C -1.905 172.437 174.700 -0.597 0.000 1.151 234 T CA -0.382 61.362 62.100 -0.593 0.000 1.024 234 T CB 1.416 70.090 68.868 -0.324 0.000 1.140 234 T HN 0.854 nan 8.240 nan 0.000 0.473 235 S N 2.258 117.831 115.700 -0.211 0.000 2.536 235 S HA 0.808 5.280 4.470 0.002 0.000 0.271 235 S C -1.515 173.112 174.600 0.045 0.000 1.134 235 S CA -0.372 57.833 58.200 0.008 0.000 0.897 235 S CB 1.858 65.172 63.200 0.189 0.000 1.094 235 S HN 0.828 nan 8.310 nan 0.000 0.473 236 T N 4.051 118.640 114.554 0.059 0.000 3.071 236 T HA 0.379 4.731 4.350 0.002 0.000 0.311 236 T C -0.817 173.900 174.700 0.028 0.000 1.042 236 T CA -0.588 61.531 62.100 0.031 0.000 1.028 236 T CB 0.886 69.756 68.868 0.004 0.000 1.068 236 T HN 0.608 nan 8.240 nan 0.000 0.451 237 L N 3.607 124.827 121.223 -0.004 0.000 2.462 237 L HA 0.405 4.746 4.340 0.002 0.000 0.272 237 L C -0.394 176.470 176.870 -0.009 0.000 1.166 237 L CA -0.119 54.702 54.840 -0.032 0.000 0.880 237 L CB 0.170 42.164 42.059 -0.110 0.000 1.142 237 L HN 0.407 nan 8.230 nan 0.000 0.473 238 L N 3.245 124.469 121.223 0.001 0.000 2.386 238 L HA 0.363 4.705 4.340 0.002 0.000 0.271 238 L C 0.192 177.064 176.870 0.002 0.000 0.993 238 L CA -0.756 54.082 54.840 -0.004 0.000 0.819 238 L CB 1.778 43.828 42.059 -0.016 0.000 1.294 238 L HN 0.449 nan 8.230 nan 0.000 0.414 239 Y N 1.541 121.841 120.300 0.000 0.000 2.390 239 Y HA 0.641 5.192 4.550 0.002 0.000 0.428 239 Y C 0.594 176.494 175.900 0.001 0.000 1.338 239 Y CA 0.004 58.108 58.100 0.007 0.000 1.977 239 Y CB 1.111 39.575 38.460 0.006 0.000 1.730 239 Y HN 0.921 nan 8.280 nan 0.000 0.674 240 T N 0.000 114.555 114.554 0.001 0.000 3.816 240 T HA 0.000 4.351 4.350 0.002 0.000 0.228 240 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658