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 3lhv_1_C DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGAGAQGG DPGETLRFAD AAIAGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.881 176.094 -0.356 0.000 1.182 8 V CA 0.000 62.107 62.300 -0.321 0.000 1.235 8 V CB 0.000 31.604 31.823 -0.364 0.000 1.184 9 M N 0.542 119.827 119.600 -0.525 0.000 2.248 9 M HA 0.507 4.988 4.480 0.001 0.000 0.345 9 M C -0.149 176.019 176.300 -0.221 0.000 1.243 9 M CA 0.582 55.695 55.300 -0.312 0.000 1.090 9 M CB 0.021 32.477 32.600 -0.240 0.000 1.683 9 M HN 0.877 nan 8.290 nan 0.000 0.450 10 D N 3.620 123.975 120.400 -0.076 0.000 2.453 10 D HA 0.301 4.942 4.640 0.001 0.000 0.223 10 D C -1.017 175.314 176.300 0.051 0.000 1.183 10 D CA -0.333 53.668 54.000 0.002 0.000 0.933 10 D CB 0.483 41.285 40.800 0.004 0.000 1.038 10 D HN 0.502 nan 8.370 nan 0.000 0.513 11 V N 5.867 125.853 119.914 0.120 0.000 2.405 11 V HA 0.060 4.180 4.120 0.001 0.000 0.264 11 V C 0.970 177.129 176.094 0.109 0.000 1.048 11 V CA -0.450 61.935 62.300 0.142 0.000 0.966 11 V CB 0.620 32.587 31.823 0.240 0.000 1.015 11 V HN 0.636 nan 8.190 nan 0.000 0.477 12 M N 6.128 125.777 119.600 0.082 0.000 2.284 12 M HA 0.055 4.536 4.480 0.001 0.000 0.351 12 M C 0.973 177.321 176.300 0.080 0.000 1.443 12 M CA 0.602 55.945 55.300 0.071 0.000 1.031 12 M CB -0.262 32.373 32.600 0.059 0.000 1.893 12 M HN 0.839 nan 8.290 nan 0.000 0.456 13 N N 3.587 122.332 118.700 0.075 0.000 2.713 13 N HA -0.236 4.505 4.740 0.001 0.000 0.251 13 N C -0.540 175.007 175.510 0.060 0.000 1.117 13 N CA 1.467 54.559 53.050 0.070 0.000 0.770 13 N CB -1.121 37.419 38.487 0.088 0.000 1.137 13 N HN 0.890 nan 8.380 nan 0.000 0.566 14 R N -2.399 118.145 120.500 0.074 0.000 3.627 14 R HA -0.215 4.126 4.340 0.001 0.000 0.281 14 R C -0.387 175.944 176.300 0.051 0.000 1.140 14 R CA 0.936 57.078 56.100 0.071 0.000 0.761 14 R CB -1.548 28.780 30.300 0.046 0.000 1.181 14 R HN 0.304 nan 8.270 nan 0.000 0.472 15 L N 0.766 122.024 121.223 0.058 0.000 2.406 15 L HA 0.542 4.883 4.340 0.001 0.000 0.272 15 L C -0.554 176.346 176.870 0.050 0.000 0.980 15 L CA -0.646 54.219 54.840 0.042 0.000 0.831 15 L CB 1.659 43.737 42.059 0.032 0.000 1.253 15 L HN 0.092 nan 8.230 nan 0.000 0.406 16 I N 5.306 125.899 120.570 0.038 0.000 2.354 16 I HA 0.316 4.486 4.170 0.001 0.000 0.292 16 I C -0.677 175.458 176.117 0.030 0.000 0.989 16 I CA -0.919 60.402 61.300 0.034 0.000 1.188 16 I CB 1.843 39.854 38.000 0.018 0.000 1.342 16 I HN 0.474 nan 8.210 nan 0.000 0.457 17 L N 7.071 128.318 121.223 0.040 0.000 2.313 17 L HA 0.505 4.846 4.340 0.001 0.000 0.282 17 L C 0.274 177.182 176.870 0.063 0.000 1.092 17 L CA 0.148 55.024 54.840 0.061 0.000 0.831 17 L CB 0.946 43.047 42.059 0.070 0.000 1.159 17 L HN 0.689 nan 8.230 nan 0.000 0.442 18 A N 6.283 129.161 122.820 0.096 0.000 2.506 18 A HA 0.432 4.752 4.320 0.001 0.000 0.320 18 A C 0.024 177.705 177.584 0.162 0.000 1.424 18 A CA -0.527 51.569 52.037 0.098 0.000 1.044 18 A CB -0.347 18.718 19.000 0.109 0.000 1.140 18 A HN 0.758 nan 8.150 nan 0.000 0.538 19 M N 2.995 122.627 119.600 0.054 0.000 2.725 19 M HA 0.216 4.696 4.480 0.001 0.000 0.322 19 M C -0.642 175.570 176.300 -0.146 0.000 1.393 19 M CA -0.701 54.584 55.300 -0.026 0.000 1.452 19 M CB -0.550 32.070 32.600 0.033 0.000 1.242 19 M HN 0.488 nan 8.290 nan 0.000 0.487 20 D N 3.679 123.903 120.400 -0.295 0.000 2.427 20 D HA 0.163 4.803 4.640 0.001 0.000 0.224 20 D C 0.030 176.093 176.300 -0.396 0.000 1.157 20 D CA 0.149 54.003 54.000 -0.244 0.000 0.828 20 D CB 0.145 40.940 40.800 -0.009 0.000 0.974 20 D HN 0.478 nan 8.370 nan 0.000 0.498 21 L N 0.353 121.253 121.223 -0.538 0.000 2.439 21 L HA 0.224 4.565 4.340 0.001 0.000 0.269 21 L C 1.566 178.350 176.870 -0.143 0.000 1.179 21 L CA -0.004 54.625 54.840 -0.351 0.000 0.828 21 L CB 0.885 42.775 42.059 -0.283 0.000 1.106 21 L HN -0.211 nan 8.230 nan 0.000 0.467 22 M N 1.321 120.877 119.600 -0.074 0.000 2.356 22 M HA 0.126 4.607 4.480 0.001 0.000 0.262 22 M C 0.094 176.393 176.300 -0.002 0.000 1.097 22 M CA 0.090 55.373 55.300 -0.027 0.000 0.991 22 M CB 0.105 32.697 32.600 -0.014 0.000 1.450 22 M HN 0.458 nan 8.290 nan 0.000 0.495 23 N N 1.314 120.015 118.700 0.002 0.000 2.408 23 N HA 0.215 4.956 4.740 0.001 0.000 0.280 23 N C 0.390 175.928 175.510 0.048 0.000 1.002 23 N CA -0.019 53.045 53.050 0.023 0.000 0.907 23 N CB 1.569 40.068 38.487 0.020 0.000 1.161 23 N HN 0.189 nan 8.380 nan 0.000 0.488 24 R N 2.764 123.301 120.500 0.061 0.000 2.094 24 R HA -0.163 4.178 4.340 0.001 0.000 0.239 24 R C 0.361 176.719 176.300 0.096 0.000 1.137 24 R CA 1.972 58.130 56.100 0.097 0.000 0.943 24 R CB 0.083 30.431 30.300 0.080 0.000 0.850 24 R HN 0.600 nan 8.270 nan 0.000 0.433 25 D N 0.380 120.818 120.400 0.062 0.000 2.104 25 D HA -0.155 4.486 4.640 0.001 0.000 0.194 25 D C 1.538 177.871 176.300 0.055 0.000 0.994 25 D CA 1.332 55.363 54.000 0.051 0.000 0.830 25 D CB -0.395 40.426 40.800 0.036 0.000 0.959 25 D HN 0.290 nan 8.370 nan 0.000 0.452 26 D N 0.344 120.774 120.400 0.050 0.000 2.117 26 D HA -0.055 4.586 4.640 0.001 0.000 0.198 26 D C 2.044 178.378 176.300 0.057 0.000 0.982 26 D CA 1.147 55.174 54.000 0.045 0.000 0.828 26 D CB -0.287 40.532 40.800 0.031 0.000 0.967 26 D HN 0.131 nan 8.370 nan 0.000 0.464 27 A N 0.969 123.838 122.820 0.082 0.000 1.908 27 A HA -0.138 4.183 4.320 0.001 0.000 0.218 27 A C 2.412 180.099 177.584 0.172 0.000 1.181 27 A CA 0.993 53.122 52.037 0.153 0.000 0.627 27 A CB -0.797 18.351 19.000 0.246 0.000 0.818 27 A HN 0.188 nan 8.150 nan 0.000 0.445 28 L N -1.290 120.014 121.223 0.135 0.000 2.056 28 L HA -0.148 4.193 4.340 0.001 0.000 0.207 28 L C 2.800 179.725 176.870 0.091 0.000 1.078 28 L CA 1.622 56.514 54.840 0.087 0.000 0.749 28 L CB -0.480 41.620 42.059 0.068 0.000 0.901 28 L HN 0.471 nan 8.230 nan 0.000 0.433 29 R N 0.185 120.721 120.500 0.061 0.000 2.070 29 R HA -0.158 4.183 4.340 0.001 0.000 0.233 29 R C 2.232 178.536 176.300 0.006 0.000 1.137 29 R CA 1.893 58.018 56.100 0.042 0.000 0.945 29 R CB -0.302 30.021 30.300 0.039 0.000 0.845 29 R HN 0.125 nan 8.270 nan 0.000 0.430 30 V N 0.656 120.576 119.914 0.011 0.000 2.295 30 V HA -0.245 3.876 4.120 0.001 0.000 0.246 30 V C 2.304 178.354 176.094 -0.073 0.000 1.049 30 V CA 2.369 64.673 62.300 0.007 0.000 1.024 30 V CB -0.673 31.187 31.823 0.061 0.000 0.648 30 V HN 0.510 nan 8.190 nan 0.000 0.447 31 T N 0.358 114.813 114.554 -0.165 0.000 2.746 31 T HA -0.122 4.229 4.350 0.001 0.000 0.267 31 T C 1.904 176.191 174.700 -0.687 0.000 1.039 31 T CA 1.553 63.400 62.100 -0.422 0.000 1.142 31 T CB -0.646 67.843 68.868 -0.632 0.000 0.866 31 T HN 0.628 nan 8.240 nan 0.000 0.444 32 G N 1.226 109.671 108.800 -0.591 0.000 2.408 32 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 32 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 32 G C 1.412 176.230 174.900 -0.137 0.000 1.150 32 G CA 0.464 45.378 45.100 -0.310 0.000 0.776 32 G HN 0.522 nan 8.290 nan 0.000 0.542 33 E N -0.115 120.035 120.200 -0.084 0.000 2.268 33 E HA -0.044 4.306 4.350 0.001 0.000 0.195 33 E C 2.323 178.930 176.600 0.012 0.000 0.995 33 E CA 1.089 57.480 56.400 -0.016 0.000 0.836 33 E CB 0.068 29.776 29.700 0.013 0.000 0.763 33 E HN 0.521 nan 8.360 nan 0.000 0.491 34 V N -1.711 118.192 119.914 -0.018 0.000 3.427 34 V HA 0.261 4.382 4.120 0.001 0.000 0.305 34 V C 1.695 177.796 176.094 0.012 0.000 1.412 34 V CA -0.171 62.179 62.300 0.083 0.000 1.086 34 V CB 0.424 32.299 31.823 0.086 0.000 0.964 34 V HN -0.056 nan 8.190 nan 0.000 0.439 35 R N 3.111 123.547 120.500 -0.108 0.000 2.159 35 R HA -0.174 4.167 4.340 0.001 0.000 0.237 35 R C 2.088 178.325 176.300 -0.104 0.000 1.131 35 R CA 2.220 58.248 56.100 -0.120 0.000 0.982 35 R CB -0.574 29.650 30.300 -0.127 0.000 0.868 35 R HN 0.868 nan 8.270 nan 0.000 0.453 36 E N -1.733 118.348 120.200 -0.198 0.000 2.427 36 E HA -0.175 4.176 4.350 0.001 0.000 0.196 36 E C 0.553 176.897 176.600 -0.427 0.000 1.028 36 E CA 0.911 57.105 56.400 -0.344 0.000 0.864 36 E CB -0.092 29.305 29.700 -0.505 0.000 0.813 36 E HN 0.461 nan 8.360 nan 0.000 0.514 37 Y N 0.404 120.694 120.300 -0.016 0.000 2.483 37 Y HA 0.423 4.974 4.550 0.001 0.000 0.258 37 Y C 0.747 176.644 175.900 -0.005 0.000 1.083 37 Y CA -0.312 57.783 58.100 -0.009 0.000 1.283 37 Y CB 1.024 39.477 38.460 -0.011 0.000 1.178 37 Y HN -0.086 nan 8.280 nan 0.000 0.515 38 I N 1.128 121.769 120.570 0.118 0.000 2.533 38 I HA 0.211 4.381 4.170 0.001 0.000 0.290 38 I C -0.594 175.545 176.117 0.036 0.000 1.056 38 I CA -0.532 60.812 61.300 0.074 0.000 1.057 38 I CB 2.096 40.135 38.000 0.065 0.000 1.240 38 I HN 0.001 nan 8.210 nan 0.000 0.423 39 D N 1.969 122.397 120.400 0.047 0.000 2.503 39 D HA 0.087 4.728 4.640 0.001 0.000 0.218 39 D C -0.149 176.187 176.300 0.060 0.000 1.183 39 D CA 0.001 54.029 54.000 0.047 0.000 0.827 39 D CB 0.703 41.529 40.800 0.043 0.000 1.034 39 D HN 0.286 nan 8.370 nan 0.000 0.510 40 T N 0.436 115.026 114.554 0.059 0.000 2.890 40 T HA 0.500 4.851 4.350 0.001 0.000 0.295 40 T C -0.698 174.030 174.700 0.047 0.000 0.993 40 T CA -0.542 61.593 62.100 0.057 0.000 0.979 40 T CB 2.220 71.128 68.868 0.067 0.000 0.967 40 T HN -0.128 nan 8.240 nan 0.000 0.441 41 V N 3.530 123.473 119.914 0.048 0.000 2.495 41 V HA 0.512 4.633 4.120 0.001 0.000 0.298 41 V C 0.052 176.126 176.094 -0.035 0.000 1.031 41 V CA -1.018 61.307 62.300 0.041 0.000 0.871 41 V CB 1.990 33.895 31.823 0.137 0.000 0.988 41 V HN 0.722 nan 8.190 nan 0.000 0.432 42 K N 5.081 125.447 120.400 -0.058 0.000 2.253 42 K HA 0.595 4.916 4.320 0.001 0.000 0.277 42 K C -1.088 175.431 176.600 -0.135 0.000 1.053 42 K CA -0.401 55.812 56.287 -0.123 0.000 0.892 42 K CB 0.697 33.129 32.500 -0.113 0.000 1.102 42 K HN 0.635 nan 8.250 nan 0.000 0.469 43 I N 3.855 124.304 120.570 -0.202 0.000 2.354 43 I HA 0.327 4.497 4.170 0.001 0.000 0.292 43 I C 0.640 176.665 176.117 -0.155 0.000 0.989 43 I CA -0.620 60.554 61.300 -0.210 0.000 1.188 43 I CB 1.836 39.655 38.000 -0.301 0.000 1.342 43 I HN 0.761 nan 8.210 nan 0.000 0.457 44 G N 3.526 112.287 108.800 -0.066 0.000 2.938 44 G HA2 0.274 4.235 3.960 0.001 0.000 0.258 44 G HA3 0.274 4.235 3.960 0.001 0.000 0.258 44 G C -0.091 174.851 174.900 0.070 0.000 1.356 44 G CA -0.140 44.959 45.100 -0.001 0.000 1.052 44 G HN 0.453 nan 8.290 nan 0.000 0.550 45 Y N 0.430 120.792 120.300 0.103 0.000 2.352 45 Y HA 0.062 4.612 4.550 0.001 0.000 0.292 45 Y C 0.093 175.971 175.900 -0.038 0.000 1.136 45 Y CA 0.783 58.857 58.100 -0.043 0.000 1.227 45 Y CB -1.147 37.246 38.460 -0.112 0.000 0.991 45 Y HN 0.276 nan 8.280 nan 0.000 0.545 46 P HA -0.199 nan 4.420 nan 0.000 0.216 46 P C 1.837 179.154 177.300 0.028 0.000 1.153 46 P CA 1.333 64.468 63.100 0.057 0.000 0.858 46 P CB 0.028 31.747 31.700 0.031 0.000 0.789 47 L N -1.127 120.103 121.223 0.013 0.000 2.127 47 L HA -0.029 4.312 4.340 0.001 0.000 0.203 47 L C 2.153 179.032 176.870 0.015 0.000 1.080 47 L CA 1.580 56.415 54.840 -0.009 0.000 0.768 47 L CB -1.101 40.920 42.059 -0.063 0.000 0.924 47 L HN -0.220 nan 8.230 nan 0.000 0.444 48 V N -0.034 119.910 119.914 0.050 0.000 2.343 48 V HA -0.278 3.843 4.120 0.001 0.000 0.247 48 V C 2.469 178.591 176.094 0.048 0.000 1.051 48 V CA 1.930 64.272 62.300 0.071 0.000 1.036 48 V CB -0.509 31.398 31.823 0.140 0.000 0.654 48 V HN 0.413 nan 8.190 nan 0.000 0.451 49 L N -0.661 120.590 121.223 0.048 0.000 2.376 49 L HA -0.041 4.300 4.340 0.001 0.000 0.219 49 L C 2.272 179.137 176.870 -0.010 0.000 1.133 49 L CA 0.863 55.696 54.840 -0.012 0.000 0.816 49 L CB -0.335 41.693 42.059 -0.052 0.000 0.933 49 L HN 0.291 nan 8.230 nan 0.000 0.449 50 S N -1.014 114.690 115.700 0.006 0.000 2.475 50 S HA 0.032 4.503 4.470 0.001 0.000 0.224 50 S C 1.495 176.102 174.600 0.011 0.000 1.042 50 S CA 0.465 58.668 58.200 0.005 0.000 0.935 50 S CB 0.311 63.515 63.200 0.007 0.000 0.801 50 S HN 0.336 nan 8.310 nan 0.000 0.509 51 E N 0.283 120.494 120.200 0.019 0.000 2.572 51 E HA 0.349 4.700 4.350 0.001 0.000 0.220 51 E C 0.766 177.383 176.600 0.028 0.000 0.945 51 E CA 0.282 56.699 56.400 0.028 0.000 1.070 51 E CB 1.025 30.751 29.700 0.044 0.000 1.090 51 E HN 0.393 nan 8.360 nan 0.000 0.506 52 G N 1.711 110.525 108.800 0.023 0.000 2.699 52 G HA2 -0.214 3.747 3.960 0.001 0.000 0.686 52 G HA3 -0.214 3.747 3.960 0.001 0.000 0.686 52 G C 0.582 175.506 174.900 0.039 0.000 1.301 52 G CA -0.170 44.945 45.100 0.025 0.000 0.816 52 G HN -0.060 nan 8.290 nan 0.000 0.595 53 M N 0.779 120.407 119.600 0.046 0.000 2.446 53 M HA -0.022 4.459 4.480 0.001 0.000 0.263 53 M C 2.204 178.537 176.300 0.054 0.000 1.066 53 M CA 2.278 57.618 55.300 0.067 0.000 1.087 53 M CB -1.234 31.411 32.600 0.075 0.000 1.406 53 M HN 0.798 nan 8.290 nan 0.000 0.459 54 D N -0.207 120.221 120.400 0.046 0.000 2.350 54 D HA -0.154 4.486 4.640 0.001 0.000 0.216 54 D C 1.670 178.008 176.300 0.064 0.000 0.968 54 D CA 0.432 54.461 54.000 0.049 0.000 0.894 54 D CB -0.626 40.198 40.800 0.040 0.000 0.909 54 D HN 0.278 nan 8.370 nan 0.000 0.520 55 I N 0.383 120.989 120.570 0.061 0.000 2.493 55 I HA -0.108 4.063 4.170 0.001 0.000 0.254 55 I C 1.860 178.025 176.117 0.081 0.000 1.160 55 I CA 0.885 62.238 61.300 0.089 0.000 1.445 55 I CB -0.104 37.909 38.000 0.022 0.000 1.086 55 I HN 0.075 nan 8.210 nan 0.000 0.433 56 I N 0.180 120.761 120.570 0.019 0.000 2.252 56 I HA -0.261 3.910 4.170 0.001 0.000 0.245 56 I C 2.571 178.748 176.117 0.101 0.000 1.102 56 I CA 1.227 62.536 61.300 0.015 0.000 1.385 56 I CB -0.680 37.322 38.000 0.004 0.000 1.064 56 I HN 0.246 nan 8.210 nan 0.000 0.414 57 A N 0.266 123.136 122.820 0.084 0.000 1.902 57 A HA -0.261 4.059 4.320 0.001 0.000 0.217 57 A C 2.304 179.935 177.584 0.080 0.000 1.181 57 A CA 1.908 53.988 52.037 0.072 0.000 0.623 57 A CB -0.595 18.435 19.000 0.050 0.000 0.818 57 A HN 0.482 nan 8.150 nan 0.000 0.443 58 E N -1.448 118.821 120.200 0.114 0.000 2.106 58 E HA -0.151 4.200 4.350 0.001 0.000 0.192 58 E C 1.595 178.224 176.600 0.048 0.000 0.984 58 E CA 0.973 57.416 56.400 0.073 0.000 0.806 58 E CB -0.190 29.574 29.700 0.106 0.000 0.750 58 E HN 0.559 nan 8.360 nan 0.000 0.458 59 F N 0.989 120.922 119.950 -0.028 0.000 2.134 59 F HA -0.109 4.419 4.527 0.001 0.000 0.299 59 F C 2.493 178.301 175.800 0.013 0.000 1.097 59 F CA 0.963 58.995 58.000 0.053 0.000 1.264 59 F CB -0.156 38.965 39.000 0.202 0.000 1.001 59 F HN -0.040 nan 8.300 nan 0.000 0.479 60 R N 0.455 121.070 120.500 0.192 0.000 2.073 60 R HA -0.157 4.184 4.340 0.001 0.000 0.234 60 R C 2.230 178.534 176.300 0.006 0.000 1.134 60 R CA 1.305 57.466 56.100 0.103 0.000 0.952 60 R CB -0.894 29.454 30.300 0.081 0.000 0.850 60 R HN 0.287 nan 8.270 nan 0.000 0.433 61 K N 0.357 120.730 120.400 -0.044 0.000 2.026 61 K HA -0.104 4.216 4.320 0.001 0.000 0.208 61 K C 2.118 178.601 176.600 -0.194 0.000 1.048 61 K CA 1.118 57.349 56.287 -0.093 0.000 0.929 61 K CB 0.073 32.523 32.500 -0.084 0.000 0.713 61 K HN -0.066 nan 8.250 nan 0.000 0.439 62 R N -0.445 119.816 120.500 -0.399 0.000 2.073 62 R HA -0.064 4.276 4.340 0.001 0.000 0.229 62 R C 2.016 177.913 176.300 -0.672 0.000 1.120 62 R CA 1.362 57.036 56.100 -0.709 0.000 0.967 62 R CB -0.251 29.262 30.300 -1.310 0.000 0.862 62 R HN 0.296 nan 8.270 nan 0.000 0.436 63 F N -1.636 118.272 119.950 -0.071 0.000 2.740 63 F HA 0.347 4.875 4.527 0.001 0.000 0.304 63 F C 1.403 177.198 175.800 -0.010 0.000 1.098 63 F CA 0.085 58.053 58.000 -0.054 0.000 1.258 63 F CB -0.399 38.553 39.000 -0.080 0.000 1.061 63 F HN 0.160 nan 8.300 nan 0.000 0.598 64 G N 1.411 110.291 108.800 0.134 0.000 2.249 64 G HA2 -0.325 3.636 3.960 0.001 0.000 0.273 64 G HA3 -0.325 3.636 3.960 0.001 0.000 0.273 64 G C 0.341 175.315 174.900 0.125 0.000 1.036 64 G CA 0.136 45.296 45.100 0.099 0.000 0.824 64 G HN 0.626 nan 8.290 nan 0.000 0.504 65 C N -1.081 118.332 119.300 0.188 0.000 2.443 65 C HA 0.847 5.308 4.460 0.001 0.000 0.369 65 C C 1.113 176.178 174.990 0.126 0.000 1.241 65 C CA -1.837 57.275 59.018 0.157 0.000 2.413 65 C CB 0.829 28.686 27.740 0.196 0.000 2.451 65 C HN 0.567 nan 8.230 nan 0.000 0.595 66 R N 1.367 121.919 120.500 0.086 0.000 2.594 66 R HA 0.469 4.810 4.340 0.001 0.000 0.272 66 R C -0.384 175.948 176.300 0.053 0.000 1.074 66 R CA -0.111 56.025 56.100 0.059 0.000 1.105 66 R CB 0.326 30.651 30.300 0.042 0.000 1.008 66 R HN 0.621 nan 8.270 nan 0.000 0.472 67 I N 4.540 125.125 120.570 0.026 0.000 2.418 67 I HA 0.327 4.498 4.170 0.001 0.000 0.287 67 I C 0.034 176.101 176.117 -0.083 0.000 1.008 67 I CA -0.622 60.665 61.300 -0.022 0.000 1.104 67 I CB 1.586 39.575 38.000 -0.019 0.000 1.264 67 I HN 0.503 nan 8.210 nan 0.000 0.438 68 I N 5.243 125.721 120.570 -0.154 0.000 2.330 68 I HA 0.397 4.568 4.170 0.001 0.000 0.289 68 I C 0.555 176.466 176.117 -0.343 0.000 1.001 68 I CA -0.632 60.519 61.300 -0.247 0.000 1.193 68 I CB 1.784 39.577 38.000 -0.345 0.000 1.345 68 I HN 0.621 nan 8.210 nan 0.000 0.461 69 A N 4.626 127.168 122.820 -0.463 0.000 2.376 69 A HA 0.164 4.484 4.320 0.001 0.000 0.298 69 A C -0.037 177.046 177.584 -0.836 0.000 1.271 69 A CA -0.289 51.224 52.037 -0.874 0.000 0.926 69 A CB -0.109 18.103 19.000 -1.314 0.000 1.141 69 A HN 0.678 nan 8.150 nan 0.000 0.539 70 D N 2.949 123.011 120.400 -0.562 0.000 2.517 70 D HA 0.250 4.890 4.640 0.001 0.000 0.220 70 D C -0.305 175.913 176.300 -0.136 0.000 1.158 70 D CA -0.208 53.612 54.000 -0.299 0.000 0.992 70 D CB -0.323 40.371 40.800 -0.177 0.000 1.058 70 D HN 0.325 nan 8.370 nan 0.000 0.516 71 F N 1.458 121.177 119.950 -0.385 0.000 2.678 71 F HA 0.239 4.766 4.527 0.001 0.000 0.305 71 F C 1.188 176.947 175.800 -0.069 0.000 1.090 71 F CA -0.647 57.060 58.000 -0.489 0.000 1.272 71 F CB -0.413 38.317 39.000 -0.450 0.000 1.060 71 F HN 0.215 nan 8.300 nan 0.000 0.576 72 K N 0.964 121.413 120.400 0.082 0.000 3.415 72 K HA -0.174 4.147 4.320 0.001 0.000 0.271 72 K C -0.186 176.520 176.600 0.178 0.000 0.876 72 K CA -0.037 56.274 56.287 0.041 0.000 0.670 72 K CB -1.505 31.027 32.500 0.054 0.000 1.510 72 K HN -0.024 nan 8.250 nan 0.000 0.455 73 V N 0.438 120.431 119.914 0.132 0.000 2.583 73 V HA -0.000 4.120 4.120 0.001 0.000 0.302 73 V C 1.131 177.267 176.094 0.070 0.000 1.033 73 V CA 1.298 63.668 62.300 0.117 0.000 1.194 73 V CB 0.746 32.611 31.823 0.071 0.000 0.879 73 V HN 0.561 nan 8.190 nan 0.000 0.482 74 A N 3.838 126.681 122.820 0.039 0.000 3.292 74 A HA 0.426 4.747 4.320 0.001 0.000 0.231 74 A C -0.139 177.395 177.584 -0.084 0.000 0.952 74 A CA -0.445 51.531 52.037 -0.101 0.000 1.044 74 A CB 0.044 18.951 19.000 -0.156 0.000 1.236 74 A HN 0.732 nan 8.150 nan 0.000 0.525 75 D N 0.046 120.418 120.400 -0.046 0.000 2.650 75 D HA 0.537 5.177 4.640 0.001 0.000 0.255 75 D C 0.479 176.760 176.300 -0.032 0.000 1.135 75 D CA -0.347 53.635 54.000 -0.030 0.000 1.099 75 D CB 1.515 42.308 40.800 -0.011 0.000 1.273 75 D HN 0.461 nan 8.370 nan 0.000 0.628 76 I N -1.945 118.614 120.570 -0.019 0.000 3.004 76 I HA 0.233 4.403 4.170 0.001 0.000 0.287 76 I C -1.829 174.282 176.117 -0.009 0.000 1.144 76 I CA -1.390 59.901 61.300 -0.014 0.000 1.353 76 I CB 0.354 38.349 38.000 -0.008 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.224 nan 4.420 nan 0.000 0.215 77 P C 1.369 178.672 177.300 0.005 0.000 1.163 77 P CA 1.606 64.706 63.100 0.001 0.000 0.894 77 P CB 0.115 31.817 31.700 0.003 0.000 0.791 78 E N -1.035 119.167 120.200 0.004 0.000 2.085 78 E HA -0.155 4.196 4.350 0.001 0.000 0.194 78 E C 1.850 178.453 176.600 0.005 0.000 0.994 78 E CA 1.958 58.361 56.400 0.005 0.000 0.801 78 E CB -1.155 28.547 29.700 0.003 0.000 0.743 78 E HN 0.122 nan 8.360 nan 0.000 0.453 79 T N 0.440 114.994 114.554 0.001 0.000 2.857 79 T HA -0.042 4.309 4.350 0.001 0.000 0.266 79 T C 1.465 176.167 174.700 0.004 0.000 1.048 79 T CA 0.989 63.088 62.100 -0.001 0.000 1.139 79 T CB -0.290 68.574 68.868 -0.006 0.000 0.874 79 T HN 0.139 nan 8.240 nan 0.000 0.455 80 N N 1.400 120.102 118.700 0.005 0.000 2.104 80 N HA -0.079 4.662 4.740 0.001 0.000 0.190 80 N C 1.875 177.393 175.510 0.012 0.000 1.024 80 N CA 1.078 54.134 53.050 0.009 0.000 0.853 80 N CB -0.224 38.266 38.487 0.006 0.000 1.008 80 N HN 0.553 nan 8.380 nan 0.000 0.424 81 E N 0.615 120.826 120.200 0.017 0.000 2.058 81 E HA -0.156 4.194 4.350 0.001 0.000 0.194 81 E C 1.752 178.366 176.600 0.023 0.000 0.997 81 E CA 1.054 57.471 56.400 0.027 0.000 0.801 81 E CB -0.042 29.675 29.700 0.028 0.000 0.746 81 E HN 0.403 nan 8.360 nan 0.000 0.450 82 K N 0.509 120.918 120.400 0.015 0.000 2.057 82 K HA -0.115 4.206 4.320 0.001 0.000 0.207 82 K C 2.210 178.814 176.600 0.006 0.000 1.049 82 K CA 1.043 57.337 56.287 0.013 0.000 0.931 82 K CB -0.147 32.357 32.500 0.007 0.000 0.714 82 K HN 0.131 nan 8.250 nan 0.000 0.440 83 I N 0.877 121.450 120.570 0.005 0.000 2.179 83 I HA -0.355 3.816 4.170 0.001 0.000 0.242 83 I C 2.453 178.548 176.117 -0.038 0.000 1.088 83 I CA 0.997 62.306 61.300 0.014 0.000 1.357 83 I CB -0.398 37.629 38.000 0.045 0.000 1.051 83 I HN 0.258 nan 8.210 nan 0.000 0.409 84 C N 0.530 119.776 119.300 -0.090 0.000 2.429 84 C HA -0.122 4.338 4.460 0.001 0.000 0.277 84 C C 2.912 177.746 174.990 -0.259 0.000 1.262 84 C CA 0.700 59.543 59.018 -0.291 0.000 1.733 84 C CB -1.213 26.451 27.740 -0.127 0.000 2.010 84 C HN 0.417 nan 8.230 nan 0.000 0.483 85 R N 1.073 121.562 120.500 -0.019 0.000 2.083 85 R HA -0.125 4.216 4.340 0.001 0.000 0.237 85 R C 2.406 178.733 176.300 0.045 0.000 1.137 85 R CA 1.715 57.858 56.100 0.073 0.000 0.951 85 R CB -0.543 29.799 30.300 0.069 0.000 0.851 85 R HN 0.555 nan 8.270 nan 0.000 0.434 86 A N 0.324 123.151 122.820 0.012 0.000 1.933 86 A HA -0.137 4.184 4.320 0.001 0.000 0.218 86 A C 2.163 179.764 177.584 0.028 0.000 1.175 86 A CA 1.859 53.913 52.037 0.029 0.000 0.628 86 A CB -0.692 18.326 19.000 0.030 0.000 0.814 86 A HN 0.281 nan 8.150 nan 0.000 0.444 87 T N -0.442 114.087 114.554 -0.041 0.000 2.777 87 T HA -0.067 4.283 4.350 0.001 0.000 0.266 87 T C 1.475 176.127 174.700 -0.080 0.000 1.040 87 T CA 1.514 63.566 62.100 -0.080 0.000 1.141 87 T CB -0.387 68.335 68.868 -0.243 0.000 0.868 87 T HN 0.395 nan 8.240 nan 0.000 0.444 88 F N 1.561 121.524 119.950 0.022 0.000 2.259 88 F HA 0.179 4.706 4.527 0.000 0.000 0.298 88 F C 2.265 178.071 175.800 0.011 0.000 1.088 88 F CA 0.173 58.174 58.000 0.003 0.000 1.358 88 F CB -0.552 38.450 39.000 0.002 0.000 1.040 88 F HN 0.074 nan 8.300 nan 0.000 0.505 89 K N 0.648 121.161 120.400 0.188 0.000 2.147 89 K HA -0.124 4.196 4.320 0.001 0.000 0.205 89 K C 2.079 178.733 176.600 0.090 0.000 1.049 89 K CA 1.193 57.550 56.287 0.117 0.000 0.936 89 K CB -0.220 32.330 32.500 0.084 0.000 0.722 89 K HN 0.184 nan 8.250 nan 0.000 0.446 90 A N -0.082 122.790 122.820 0.086 0.000 2.168 90 A HA 0.115 4.435 4.320 0.001 0.000 0.215 90 A C 1.407 179.031 177.584 0.068 0.000 1.152 90 A CA 1.182 53.261 52.037 0.070 0.000 0.716 90 A CB -0.305 18.737 19.000 0.070 0.000 0.794 90 A HN 0.594 nan 8.150 nan 0.000 0.465 91 G N -2.690 106.163 108.800 0.088 0.000 2.175 91 G HA2 0.205 4.165 3.960 0.001 0.000 0.182 91 G HA3 0.205 4.165 3.960 0.001 0.000 0.182 91 G C 0.302 175.250 174.900 0.080 0.000 1.003 91 G CA 0.039 45.186 45.100 0.078 0.000 0.666 91 G HN 1.446 nan 8.290 nan 0.000 0.506 92 A N 0.387 123.267 122.820 0.100 0.000 2.440 92 A HA 0.549 4.869 4.320 0.001 0.000 0.251 92 A C 1.165 178.849 177.584 0.166 0.000 1.089 92 A CA 0.740 52.823 52.037 0.076 0.000 0.779 92 A CB 0.316 19.300 19.000 -0.027 0.000 1.022 92 A HN 0.208 nan 8.150 nan 0.000 0.492 93 D N 0.844 121.294 120.400 0.084 0.000 2.194 93 D HA 0.209 4.850 4.640 0.001 0.000 0.204 93 D C 0.770 177.139 176.300 0.114 0.000 0.964 93 D CA 1.841 55.879 54.000 0.063 0.000 0.846 93 D CB 0.274 41.095 40.800 0.035 0.000 0.962 93 D HN 0.708 nan 8.370 nan 0.000 0.490 94 A N -0.010 122.915 122.820 0.174 0.000 2.609 94 A HA 0.673 4.994 4.320 0.001 0.000 0.291 94 A C -1.521 176.157 177.584 0.157 0.000 1.096 94 A CA -0.588 51.617 52.037 0.279 0.000 0.684 94 A CB 1.924 21.118 19.000 0.324 0.000 1.282 94 A HN 0.076 nan 8.150 nan 0.000 0.412 95 I N 0.464 121.145 120.570 0.184 0.000 2.769 95 I HA 0.595 4.765 4.170 0.001 0.000 0.298 95 I C -1.475 174.642 176.117 0.001 0.000 1.128 95 I CA -1.149 60.096 61.300 -0.092 0.000 1.031 95 I CB 1.670 39.522 38.000 -0.247 0.000 1.235 95 I HN 0.615 nan 8.210 nan 0.000 0.423 96 I N 7.085 127.590 120.570 -0.108 0.000 2.353 96 I HA 0.406 4.577 4.170 0.001 0.000 0.293 96 I C -0.744 175.356 176.117 -0.028 0.000 0.992 96 I CA -0.699 60.583 61.300 -0.030 0.000 1.268 96 I CB 1.598 39.537 38.000 -0.103 0.000 1.387 96 I HN 0.184 nan 8.210 nan 0.000 0.478 97 V N 5.270 125.184 119.914 0.000 0.000 2.680 97 V HA 0.339 4.459 4.120 0.001 0.000 0.309 97 V C -0.026 176.058 176.094 -0.017 0.000 1.052 97 V CA -0.840 61.459 62.300 -0.002 0.000 0.908 97 V CB 1.862 33.694 31.823 0.016 0.000 1.001 97 V HN 0.564 nan 8.190 nan 0.000 0.431 98 H N 2.203 121.251 119.070 -0.036 0.000 2.652 98 H HA 0.255 4.812 4.556 0.001 0.000 0.349 98 H C 0.997 176.256 175.328 -0.115 0.000 1.099 98 H CA 0.870 56.873 56.048 -0.075 0.000 1.417 98 H CB 1.946 31.536 29.762 -0.286 0.000 1.457 98 H HN 0.839 nan 8.280 nan 0.000 0.568 99 G N 2.929 111.831 108.800 0.169 0.000 2.796 99 G HA2 -0.152 3.808 3.960 0.001 0.000 0.210 99 G HA3 -0.152 3.808 3.960 0.001 0.000 0.210 99 G C 1.366 176.329 174.900 0.104 0.000 1.146 99 G CA -0.017 45.150 45.100 0.111 0.000 0.779 99 G HN 0.616 nan 8.290 nan 0.000 0.535 100 F N 2.118 122.144 119.950 0.126 0.000 2.250 100 F HA 0.120 4.648 4.527 0.002 0.000 0.301 100 F C -0.482 175.330 175.800 0.021 0.000 1.077 100 F CA 0.199 58.230 58.000 0.052 0.000 1.348 100 F CB -1.540 37.464 39.000 0.007 0.000 1.040 100 F HN 0.027 nan 8.300 nan 0.000 0.509 101 P HA 0.242 nan 4.420 nan 0.000 0.242 101 P C 0.364 177.646 177.300 -0.030 0.000 1.197 101 P CA 1.232 64.234 63.100 -0.163 0.000 0.765 101 P CB -0.107 31.398 31.700 -0.324 0.000 0.936 102 G N -1.319 107.482 108.800 0.003 0.000 2.555 102 G HA2 0.076 4.037 3.960 0.001 0.000 0.686 102 G HA3 0.076 4.037 3.960 0.001 0.000 0.686 102 G C 0.714 175.624 174.900 0.016 0.000 1.275 102 G CA -0.484 44.631 45.100 0.024 0.000 0.871 102 G HN 0.074 nan 8.290 nan 0.000 0.603 103 A N -0.137 122.698 122.820 0.025 0.000 1.902 103 A HA 0.046 4.366 4.320 0.001 0.000 0.217 103 A C 2.194 179.786 177.584 0.015 0.000 1.181 103 A CA 2.693 54.744 52.037 0.024 0.000 0.623 103 A CB -0.621 18.395 19.000 0.027 0.000 0.818 103 A HN 1.473 nan 8.150 nan 0.000 0.443 104 D N -0.201 120.206 120.400 0.011 0.000 2.144 104 D HA -0.099 4.542 4.640 0.001 0.000 0.199 104 D C 1.820 178.122 176.300 0.004 0.000 0.984 104 D CA 1.671 55.676 54.000 0.008 0.000 0.834 104 D CB -0.926 39.878 40.800 0.007 0.000 0.955 104 D HN 0.299 nan 8.370 nan 0.000 0.465 105 S N -0.354 115.343 115.700 -0.005 0.000 2.383 105 S HA -0.057 4.413 4.470 0.001 0.000 0.227 105 S C 2.203 176.799 174.600 -0.007 0.000 1.026 105 S CA 0.782 58.974 58.200 -0.014 0.000 0.981 105 S CB -0.175 63.001 63.200 -0.040 0.000 0.818 105 S HN 0.199 nan 8.310 nan 0.000 0.472 106 V N 1.696 121.608 119.914 -0.003 0.000 2.379 106 V HA -0.094 4.027 4.120 0.001 0.000 0.245 106 V C 2.448 178.549 176.094 0.011 0.000 1.044 106 V CA 1.604 63.906 62.300 0.004 0.000 1.036 106 V CB -0.572 31.256 31.823 0.009 0.000 0.664 106 V HN 0.375 nan 8.190 nan 0.000 0.453 107 R N 0.393 120.900 120.500 0.012 0.000 2.105 107 R HA -0.196 4.145 4.340 0.001 0.000 0.239 107 R C 2.270 178.582 176.300 0.019 0.000 1.135 107 R CA 1.689 57.797 56.100 0.014 0.000 0.967 107 R CB -0.428 29.880 30.300 0.013 0.000 0.861 107 R HN 0.494 nan 8.270 nan 0.000 0.442 108 A N 0.251 123.083 122.820 0.019 0.000 1.908 108 A HA -0.196 4.125 4.320 0.001 0.000 0.218 108 A C 2.439 180.048 177.584 0.041 0.000 1.181 108 A CA 1.667 53.719 52.037 0.025 0.000 0.627 108 A CB -0.821 18.190 19.000 0.018 0.000 0.818 108 A HN 0.597 nan 8.150 nan 0.000 0.445 109 C N -0.919 118.406 119.300 0.042 0.000 2.466 109 C HA 0.039 4.500 4.460 0.001 0.000 0.278 109 C C 2.605 177.652 174.990 0.095 0.000 1.288 109 C CA 0.773 59.833 59.018 0.071 0.000 1.722 109 C CB -1.486 26.287 27.740 0.054 0.000 2.017 109 C HN 0.621 nan 8.230 nan 0.000 0.488 110 L N 1.397 122.652 121.223 0.053 0.000 2.046 110 L HA -0.159 4.181 4.340 0.001 0.000 0.208 110 L C 2.383 179.273 176.870 0.035 0.000 1.077 110 L CA 1.344 56.204 54.840 0.034 0.000 0.747 110 L CB -0.746 41.317 42.059 0.007 0.000 0.896 110 L HN 0.435 nan 8.230 nan 0.000 0.432 111 N N -0.208 118.514 118.700 0.037 0.000 2.120 111 N HA -0.142 4.598 4.740 0.001 0.000 0.188 111 N C 1.885 177.423 175.510 0.046 0.000 1.024 111 N CA 1.300 54.369 53.050 0.031 0.000 0.852 111 N CB -0.442 38.062 38.487 0.028 0.000 1.003 111 N HN 0.137 nan 8.380 nan 0.000 0.424 112 V N 1.680 121.646 119.914 0.087 0.000 2.358 112 V HA -0.152 3.969 4.120 0.001 0.000 0.246 112 V C 2.466 178.639 176.094 0.132 0.000 1.047 112 V CA 1.682 64.062 62.300 0.134 0.000 1.035 112 V CB -0.961 30.980 31.823 0.197 0.000 0.658 112 V HN 0.278 nan 8.190 nan 0.000 0.452 113 A N 0.100 123.004 122.820 0.141 0.000 1.902 113 A HA -0.261 4.059 4.320 0.001 0.000 0.217 113 A C 2.201 179.699 177.584 -0.145 0.000 1.181 113 A CA 2.117 54.107 52.037 -0.077 0.000 0.623 113 A CB -0.483 18.521 19.000 0.007 0.000 0.818 113 A HN 0.562 nan 8.150 nan 0.000 0.443 114 E N 0.256 120.420 120.200 -0.059 0.000 2.047 114 E HA -0.210 4.141 4.350 0.001 0.000 0.191 114 E C 1.967 178.531 176.600 -0.060 0.000 0.987 114 E CA 1.775 58.139 56.400 -0.061 0.000 0.799 114 E CB -0.352 29.329 29.700 -0.032 0.000 0.752 114 E HN 0.699 nan 8.360 nan 0.000 0.449 115 E N -0.662 119.518 120.200 -0.033 0.000 2.110 115 E HA -0.152 4.198 4.350 0.001 0.000 0.193 115 E C 1.583 178.159 176.600 -0.040 0.000 0.988 115 E CA 1.254 57.641 56.400 -0.022 0.000 0.804 115 E CB -0.049 29.656 29.700 0.007 0.000 0.745 115 E HN 0.364 nan 8.360 nan 0.000 0.458 116 M N -0.775 118.781 119.600 -0.073 0.000 2.428 116 M HA 0.199 4.680 4.480 0.001 0.000 0.239 116 M C 0.914 177.097 176.300 -0.195 0.000 1.121 116 M CA 0.553 55.788 55.300 -0.109 0.000 1.019 116 M CB 1.122 33.677 32.600 -0.076 0.000 1.485 116 M HN 0.232 nan 8.290 nan 0.000 0.484 117 G N 2.257 110.941 108.800 -0.194 0.000 2.246 117 G HA2 -0.210 3.751 3.960 0.001 0.000 0.273 117 G HA3 -0.210 3.751 3.960 0.001 0.000 0.273 117 G C -0.123 174.611 174.900 -0.276 0.000 1.055 117 G CA 0.021 45.008 45.100 -0.189 0.000 0.851 117 G HN 0.355 nan 8.290 nan 0.000 0.500 118 R N -0.935 119.298 120.500 -0.445 0.000 3.018 118 R HA 0.760 5.101 4.340 0.001 0.000 0.243 118 R C -0.303 175.785 176.300 -0.354 0.000 1.315 118 R CA -0.849 54.920 56.100 -0.550 0.000 1.039 118 R CB 0.730 30.238 30.300 -1.321 0.000 1.315 118 R HN 0.251 nan 8.270 nan 0.000 0.492 119 E N 0.461 120.550 120.200 -0.185 0.000 2.277 119 E HA 0.468 4.819 4.350 0.001 0.000 0.266 119 E C -0.851 175.844 176.600 0.158 0.000 0.901 119 E CA -0.958 55.428 56.400 -0.023 0.000 0.782 119 E CB 2.646 32.347 29.700 0.001 0.000 1.228 119 E HN 0.114 nan 8.360 nan 0.000 0.424 120 V N 2.444 122.402 119.914 0.073 0.000 2.513 120 V HA 0.423 4.544 4.120 0.001 0.000 0.299 120 V C -0.742 175.350 176.094 -0.003 0.000 1.035 120 V CA -0.611 61.760 62.300 0.118 0.000 0.889 120 V CB 0.945 32.799 31.823 0.051 0.000 0.988 120 V HN 0.493 nan 8.190 nan 0.000 0.440 121 F N 4.469 124.388 119.950 -0.051 0.000 2.444 121 F HA 0.569 5.097 4.527 0.001 0.000 0.342 121 F C -0.172 175.559 175.800 -0.116 0.000 1.121 121 F CA -0.605 57.344 58.000 -0.085 0.000 0.997 121 F CB 1.836 40.820 39.000 -0.026 0.000 1.130 121 F HN 0.307 nan 8.300 nan 0.000 0.454 122 L N 5.817 126.985 121.223 -0.093 0.000 2.257 122 L HA 0.474 4.814 4.340 0.001 0.000 0.290 122 L C -1.014 175.911 176.870 0.091 0.000 1.044 122 L CA -0.680 54.134 54.840 -0.043 0.000 0.810 122 L CB 0.835 42.803 42.059 -0.152 0.000 1.193 122 L HN 0.519 nan 8.230 nan 0.000 0.425 123 L N 5.635 126.906 121.223 0.080 0.000 2.315 123 L HA 0.387 4.727 4.340 0.001 0.000 0.283 123 L C 0.983 177.960 176.870 0.180 0.000 1.089 123 L CA 0.773 55.668 54.840 0.092 0.000 0.833 123 L CB 0.730 42.744 42.059 -0.075 0.000 1.170 123 L HN 0.940 nan 8.230 nan 0.000 0.442 124 T N 1.168 115.844 114.554 0.202 0.000 3.440 124 T HA 0.174 4.524 4.350 0.001 0.000 0.209 124 T C 0.486 175.306 174.700 0.200 0.000 0.906 124 T CA -0.009 62.215 62.100 0.206 0.000 1.757 124 T CB -0.345 68.627 68.868 0.174 0.000 1.568 124 T HN 0.587 nan 8.240 nan 0.000 0.454 125 E N 0.347 120.634 120.200 0.146 0.000 2.266 125 E HA 0.459 4.810 4.350 0.001 0.000 0.277 125 E C -0.707 175.976 176.600 0.139 0.000 1.018 125 E CA -0.539 55.937 56.400 0.126 0.000 0.840 125 E CB 0.981 30.720 29.700 0.066 0.000 1.082 125 E HN 0.418 nan 8.360 nan 0.000 0.395 126 M N 1.791 121.486 119.600 0.158 0.000 2.471 126 M HA 0.126 4.607 4.480 0.001 0.000 0.309 126 M C 1.220 177.603 176.300 0.139 0.000 1.186 126 M CA -0.343 55.080 55.300 0.206 0.000 1.008 126 M CB 1.619 34.449 32.600 0.384 0.000 1.551 126 M HN 0.684 nan 8.290 nan 0.000 0.477 127 S N -0.969 114.846 115.700 0.191 0.000 2.501 127 S HA -0.010 4.461 4.470 0.001 0.000 0.220 127 S C 0.644 175.317 174.600 0.123 0.000 0.997 127 S CA -0.012 58.264 58.200 0.125 0.000 0.919 127 S CB -0.478 62.789 63.200 0.111 0.000 0.778 127 S HN 0.772 nan 8.310 nan 0.000 0.523 128 H N 1.028 120.122 119.070 0.040 0.000 2.546 128 H HA 0.412 4.969 4.556 0.001 0.000 0.365 128 H C -2.322 173.016 175.328 0.018 0.000 1.220 128 H CA -1.851 54.215 56.048 0.031 0.000 1.386 128 H CB -0.442 29.344 29.762 0.040 0.000 1.510 128 H HN -0.081 nan 8.280 nan 0.000 0.591 129 P HA -0.111 nan 4.420 nan 0.000 0.216 129 P C 1.736 178.904 177.300 -0.219 0.000 1.153 129 P CA 2.383 65.418 63.100 -0.109 0.000 0.858 129 P CB -0.393 31.295 31.700 -0.020 0.000 0.789 130 G N -0.114 108.554 108.800 -0.221 0.000 2.479 130 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 130 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 130 G C 1.572 176.264 174.900 -0.346 0.000 1.115 130 G CA 0.743 45.733 45.100 -0.183 0.000 0.757 130 G HN 0.346 nan 8.290 nan 0.000 0.560 131 A N 0.790 123.183 122.820 -0.712 0.000 2.070 131 A HA -0.014 4.307 4.320 0.001 0.000 0.220 131 A C 2.088 179.547 177.584 -0.207 0.000 1.159 131 A CA 1.657 53.457 52.037 -0.395 0.000 0.656 131 A CB -0.263 18.517 19.000 -0.367 0.000 0.800 131 A HN 0.498 nan 8.150 nan 0.000 0.453 132 E N -0.705 119.364 120.200 -0.219 0.000 2.274 132 E HA -0.093 4.258 4.350 0.001 0.000 0.194 132 E C 1.881 178.346 176.600 -0.225 0.000 0.996 132 E CA 0.824 57.121 56.400 -0.172 0.000 0.840 132 E CB -0.220 29.390 29.700 -0.149 0.000 0.772 132 E HN 0.690 nan 8.360 nan 0.000 0.491 133 M N -0.620 118.784 119.600 -0.327 0.000 2.099 133 M HA -0.111 4.370 4.480 0.001 0.000 0.262 133 M C 1.132 176.940 176.300 -0.820 0.000 1.067 133 M CA 1.757 56.674 55.300 -0.637 0.000 1.124 133 M CB 0.055 32.156 32.600 -0.831 0.000 1.353 133 M HN 0.129 nan 8.290 nan 0.000 0.410 134 F N -1.939 117.959 119.950 -0.087 0.000 2.570 134 F HA 0.252 4.779 4.527 0.002 0.000 0.290 134 F C 1.790 177.540 175.800 -0.083 0.000 0.910 134 F CA -0.324 57.621 58.000 -0.092 0.000 1.119 134 F CB -0.320 38.598 39.000 -0.137 0.000 0.922 134 F HN -0.124 nan 8.300 nan 0.000 0.703 135 I N 0.521 121.145 120.570 0.091 0.000 2.179 135 I HA -0.305 3.865 4.170 0.001 0.000 0.242 135 I C 2.562 178.712 176.117 0.056 0.000 1.088 135 I CA 1.653 62.994 61.300 0.069 0.000 1.357 135 I CB -0.449 37.600 38.000 0.081 0.000 1.051 135 I HN 0.253 nan 8.210 nan 0.000 0.409 136 Q N 1.019 120.825 119.800 0.009 0.000 2.077 136 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 136 Q C 2.194 178.199 176.000 0.009 0.000 0.989 136 Q CA 2.099 57.900 55.803 -0.003 0.000 0.853 136 Q CB -0.358 28.356 28.738 -0.041 0.000 0.907 136 Q HN 0.585 nan 8.270 nan 0.000 0.418 137 G N -0.637 108.169 108.800 0.009 0.000 2.471 137 G HA2 -0.113 3.848 3.960 0.001 0.000 0.219 137 G HA3 -0.113 3.848 3.960 0.001 0.000 0.219 137 G C 1.125 176.048 174.900 0.038 0.000 1.125 137 G CA 0.729 45.840 45.100 0.018 0.000 0.775 137 G HN 0.465 nan 8.290 nan 0.000 0.548 138 A N 0.017 122.872 122.820 0.059 0.000 2.288 138 A HA 0.701 5.022 4.320 0.001 0.000 0.216 138 A C 2.477 180.110 177.584 0.081 0.000 1.199 138 A CA 1.206 53.287 52.037 0.075 0.000 0.891 138 A CB -0.123 18.937 19.000 0.100 0.000 0.923 138 A HN 0.491 nan 8.150 nan 0.000 0.500 139 A N 1.104 123.969 122.820 0.074 0.000 1.873 139 A HA -0.263 4.058 4.320 0.001 0.000 0.218 139 A C 1.695 179.312 177.584 0.056 0.000 1.193 139 A CA 2.198 54.281 52.037 0.076 0.000 0.629 139 A CB -0.617 18.416 19.000 0.056 0.000 0.826 139 A HN 0.414 nan 8.150 nan 0.000 0.447 140 D N -0.963 119.455 120.400 0.029 0.000 2.117 140 D HA -0.142 4.498 4.640 0.001 0.000 0.197 140 D C 1.911 178.226 176.300 0.025 0.000 0.987 140 D CA 1.495 55.502 54.000 0.011 0.000 0.829 140 D CB -0.360 40.438 40.800 -0.003 0.000 0.961 140 D HN 0.740 nan 8.370 nan 0.000 0.460 141 E N 0.019 120.243 120.200 0.039 0.000 2.106 141 E HA -0.092 4.259 4.350 0.001 0.000 0.192 141 E C 2.233 178.874 176.600 0.068 0.000 0.984 141 E CA 0.344 56.772 56.400 0.047 0.000 0.806 141 E CB 0.009 29.738 29.700 0.048 0.000 0.750 141 E HN 0.235 nan 8.360 nan 0.000 0.458 142 I N 0.827 121.451 120.570 0.090 0.000 2.226 142 I HA -0.258 3.913 4.170 0.001 0.000 0.245 142 I C 2.524 178.721 176.117 0.133 0.000 1.100 142 I CA 0.988 62.361 61.300 0.121 0.000 1.374 142 I CB -0.286 37.808 38.000 0.156 0.000 1.057 142 I HN 0.165 nan 8.210 nan 0.000 0.413 143 A N 0.674 123.558 122.820 0.107 0.000 1.873 143 A HA -0.239 4.082 4.320 0.001 0.000 0.215 143 A C 2.421 180.048 177.584 0.071 0.000 1.186 143 A CA 1.686 53.778 52.037 0.090 0.000 0.616 143 A CB -0.621 18.365 19.000 -0.023 0.000 0.823 143 A HN 0.316 nan 8.150 nan 0.000 0.442 144 R N -0.885 119.639 120.500 0.041 0.000 2.096 144 R HA -0.125 4.216 4.340 0.001 0.000 0.235 144 R C 2.258 178.596 176.300 0.063 0.000 1.127 144 R CA 1.740 57.860 56.100 0.034 0.000 0.968 144 R CB -0.318 29.995 30.300 0.022 0.000 0.861 144 R HN 0.649 nan 8.270 nan 0.000 0.440 145 M N -0.370 119.277 119.600 0.077 0.000 2.117 145 M HA -0.092 4.389 4.480 0.001 0.000 0.262 145 M C 1.945 178.305 176.300 0.100 0.000 1.065 145 M CA 2.243 57.589 55.300 0.078 0.000 1.114 145 M CB -0.366 32.280 32.600 0.078 0.000 1.361 145 M HN 0.299 nan 8.290 nan 0.000 0.408 146 G N -0.145 108.749 108.800 0.158 0.000 2.446 146 G HA2 -0.185 3.776 3.960 0.001 0.000 0.217 146 G HA3 -0.185 3.776 3.960 0.001 0.000 0.217 146 G C 1.330 176.357 174.900 0.212 0.000 1.168 146 G CA 1.138 46.362 45.100 0.206 0.000 0.771 146 G HN 0.413 nan 8.290 nan 0.000 0.551 147 V N 1.257 121.298 119.914 0.213 0.000 2.343 147 V HA -0.186 3.934 4.120 0.001 0.000 0.247 147 V C 2.454 178.601 176.094 0.089 0.000 1.051 147 V CA 2.332 64.723 62.300 0.151 0.000 1.036 147 V CB -0.495 31.370 31.823 0.070 0.000 0.654 147 V HN 0.461 nan 8.190 nan 0.000 0.451 148 D N -0.105 120.337 120.400 0.070 0.000 2.178 148 D HA -0.141 4.500 4.640 0.001 0.000 0.201 148 D C 1.840 178.165 176.300 0.042 0.000 0.980 148 D CA 1.144 55.172 54.000 0.047 0.000 0.842 148 D CB -0.134 40.690 40.800 0.040 0.000 0.948 148 D HN 0.421 nan 8.370 nan 0.000 0.472 149 L N -1.232 120.020 121.223 0.048 0.000 2.554 149 L HA 0.234 4.575 4.340 0.001 0.000 0.226 149 L C 1.663 178.547 176.870 0.022 0.000 1.137 149 L CA 0.541 55.400 54.840 0.031 0.000 0.863 149 L CB -0.048 42.028 42.059 0.028 0.000 0.985 149 L HN 0.329 nan 8.230 nan 0.000 0.451 150 G N -0.142 108.679 108.800 0.035 0.000 2.141 150 G HA2 -0.234 3.726 3.960 0.001 0.000 0.231 150 G HA3 -0.234 3.726 3.960 0.001 0.000 0.231 150 G C 0.243 175.144 174.900 0.003 0.000 0.984 150 G CA -0.072 45.042 45.100 0.023 0.000 0.660 150 G HN 0.063 nan 8.290 nan 0.000 0.525 151 V N 0.470 120.380 119.914 -0.006 0.000 2.673 151 V HA 0.222 4.343 4.120 0.001 0.000 0.303 151 V C 1.456 177.490 176.094 -0.099 0.000 1.046 151 V CA 1.429 63.644 62.300 -0.142 0.000 1.126 151 V CB 1.352 32.995 31.823 -0.299 0.000 0.934 151 V HN 0.447 nan 8.190 nan 0.000 0.487 152 K N 2.294 122.581 120.400 -0.188 0.000 2.391 152 K HA 0.248 4.569 4.320 0.001 0.000 0.197 152 K C 0.075 176.614 176.600 -0.102 0.000 1.087 152 K CA -0.026 56.234 56.287 -0.045 0.000 1.012 152 K CB 0.436 32.900 32.500 -0.061 0.000 0.925 152 K HN 0.599 nan 8.250 nan 0.000 0.547 153 N N 0.599 119.006 118.700 -0.488 0.000 2.321 153 N HA 0.307 5.048 4.740 0.001 0.000 0.299 153 N C -1.240 173.860 175.510 -0.684 0.000 1.048 153 N CA -0.302 52.377 53.050 -0.619 0.000 0.836 153 N CB 1.424 39.011 38.487 -1.501 0.000 1.269 153 N HN -0.073 nan 8.380 nan 0.000 0.486 154 Y N -0.606 119.658 120.300 -0.059 0.000 2.609 154 Y HA 0.557 5.108 4.550 0.001 0.000 0.342 154 Y C -0.227 175.780 175.900 0.178 0.000 1.058 154 Y CA -1.034 57.112 58.100 0.076 0.000 1.055 154 Y CB 1.862 40.340 38.460 0.032 0.000 1.292 154 Y HN 0.067 nan 8.280 nan 0.000 0.476 155 V N 1.266 121.366 119.914 0.310 0.000 2.531 155 V HA 0.873 4.994 4.120 0.001 0.000 0.301 155 V C -0.163 176.025 176.094 0.156 0.000 1.034 155 V CA -0.585 61.836 62.300 0.202 0.000 0.865 155 V CB 1.421 33.332 31.823 0.147 0.000 0.995 155 V HN 0.929 nan 8.190 nan 0.000 0.424 156 G N 4.186 113.052 108.800 0.110 0.000 2.619 156 G HA2 0.781 4.741 3.960 0.001 0.000 0.296 156 G HA3 0.781 4.741 3.960 0.001 0.000 0.296 156 G C -3.222 171.718 174.900 0.068 0.000 1.334 156 G CA -1.663 43.486 45.100 0.082 0.000 0.934 156 G HN 0.487 nan 8.290 nan 0.000 0.476 157 P HA 0.129 nan 4.420 nan 0.000 0.276 157 P C 0.649 177.979 177.300 0.050 0.000 1.243 157 P CA 0.034 63.167 63.100 0.055 0.000 0.768 157 P CB 2.023 33.752 31.700 0.048 0.000 0.856 158 S N 2.874 118.605 115.700 0.052 0.000 2.461 158 S HA -0.084 4.387 4.470 0.001 0.000 0.228 158 S C 1.630 176.257 174.600 0.046 0.000 1.005 158 S CA 1.689 59.921 58.200 0.053 0.000 0.942 158 S CB -0.929 62.295 63.200 0.040 0.000 0.776 158 S HN 0.609 nan 8.310 nan 0.000 0.514 159 T N -0.397 114.179 114.554 0.038 0.000 3.072 159 T HA 0.145 4.496 4.350 0.001 0.000 0.266 159 T C 0.822 175.534 174.700 0.020 0.000 1.127 159 T CA 0.297 62.413 62.100 0.028 0.000 1.107 159 T CB -0.260 68.625 68.868 0.027 0.000 0.910 159 T HN 0.315 nan 8.240 nan 0.000 0.513 160 R N 1.153 121.665 120.500 0.020 0.000 2.585 160 R HA 0.280 4.621 4.340 0.001 0.000 0.278 160 R C -2.495 173.807 176.300 0.004 0.000 1.663 160 R CA -1.847 54.256 56.100 0.004 0.000 1.592 160 R CB 1.349 31.641 30.300 -0.013 0.000 1.200 160 R HN 0.148 nan 8.270 nan 0.000 0.611 161 P HA -0.298 nan 4.420 nan 0.000 0.216 161 P C 1.361 178.617 177.300 -0.073 0.000 1.154 161 P CA 1.382 64.528 63.100 0.076 0.000 0.865 161 P CB 0.297 32.083 31.700 0.144 0.000 0.789 162 E N -0.185 119.973 120.200 -0.070 0.000 2.110 162 E HA -0.212 4.139 4.350 0.001 0.000 0.193 162 E C 1.823 178.320 176.600 -0.172 0.000 0.988 162 E CA 1.308 57.632 56.400 -0.127 0.000 0.804 162 E CB -0.783 28.876 29.700 -0.069 0.000 0.745 162 E HN 0.184 nan 8.360 nan 0.000 0.458 163 R N 0.375 120.803 120.500 -0.120 0.000 2.090 163 R HA 0.037 4.378 4.340 0.001 0.000 0.228 163 R C 2.536 178.750 176.300 -0.144 0.000 1.110 163 R CA 0.672 56.707 56.100 -0.108 0.000 0.973 163 R CB -1.047 29.218 30.300 -0.057 0.000 0.869 163 R HN 0.249 nan 8.270 nan 0.000 0.440 164 L N 0.964 122.097 121.223 -0.151 0.000 2.083 164 L HA -0.087 4.254 4.340 0.001 0.000 0.209 164 L C 2.397 179.047 176.870 -0.367 0.000 1.083 164 L CA 1.718 56.469 54.840 -0.149 0.000 0.752 164 L CB -0.699 41.352 42.059 -0.014 0.000 0.899 164 L HN 0.089 nan 8.230 nan 0.000 0.433 165 S N -0.853 114.398 115.700 -0.749 0.000 2.356 165 S HA -0.243 4.228 4.470 0.001 0.000 0.223 165 S C 2.276 176.595 174.600 -0.468 0.000 1.032 165 S CA 1.355 58.889 58.200 -1.110 0.000 1.005 165 S CB -0.325 62.120 63.200 -1.258 0.000 0.867 165 S HN 0.485 nan 8.310 nan 0.000 0.449 166 R N 0.903 121.216 120.500 -0.311 0.000 2.096 166 R HA 0.050 4.391 4.340 0.001 0.000 0.235 166 R C 2.160 178.366 176.300 -0.156 0.000 1.127 166 R CA 1.508 57.496 56.100 -0.186 0.000 0.968 166 R CB -1.198 29.021 30.300 -0.134 0.000 0.861 166 R HN 0.486 nan 8.270 nan 0.000 0.440 167 L N 0.601 121.730 121.223 -0.156 0.000 2.046 167 L HA -0.078 4.263 4.340 0.001 0.000 0.208 167 L C 2.256 179.027 176.870 -0.166 0.000 1.077 167 L CA 2.057 56.813 54.840 -0.140 0.000 0.747 167 L CB -0.713 41.286 42.059 -0.100 0.000 0.896 167 L HN 0.153 nan 8.230 nan 0.000 0.432 168 R N 0.315 120.729 120.500 -0.143 0.000 2.081 168 R HA -0.163 4.178 4.340 0.001 0.000 0.235 168 R C 2.051 178.295 176.300 -0.093 0.000 1.131 168 R CA 2.037 58.081 56.100 -0.094 0.000 0.960 168 R CB -0.603 29.693 30.300 -0.006 0.000 0.856 168 R HN 0.620 nan 8.270 nan 0.000 0.436 169 E N -0.061 120.079 120.200 -0.100 0.000 2.051 169 E HA -0.171 4.179 4.350 0.001 0.000 0.192 169 E C 2.112 178.662 176.600 -0.084 0.000 0.991 169 E CA 1.683 58.039 56.400 -0.075 0.000 0.799 169 E CB -0.253 29.402 29.700 -0.075 0.000 0.748 169 E HN 0.373 nan 8.360 nan 0.000 0.449 170 I N 1.653 122.157 120.570 -0.109 0.000 2.163 170 I HA -0.256 3.915 4.170 0.001 0.000 0.243 170 I C 2.675 178.704 176.117 -0.147 0.000 1.085 170 I CA 1.192 62.424 61.300 -0.112 0.000 1.347 170 I CB -0.431 37.499 38.000 -0.117 0.000 1.044 170 I HN 0.200 nan 8.210 nan 0.000 0.408 171 I N -1.060 119.367 120.570 -0.239 0.000 2.928 171 I HA 0.295 4.466 4.170 0.001 0.000 0.266 171 I C 1.054 177.090 176.117 -0.135 0.000 1.234 171 I CA 0.452 61.568 61.300 -0.308 0.000 1.483 171 I CB -0.832 36.752 38.000 -0.694 0.000 1.097 171 I HN 0.256 nan 8.210 nan 0.000 0.455 172 G N 1.666 110.413 108.800 -0.088 0.000 2.758 172 G HA2 -0.197 3.764 3.960 0.001 0.000 0.686 172 G HA3 -0.197 3.764 3.960 0.001 0.000 0.686 172 G C 0.027 174.924 174.900 -0.006 0.000 1.389 172 G CA -0.066 45.015 45.100 -0.032 0.000 0.845 172 G HN 0.273 nan 8.290 nan 0.000 0.572 173 Q N -0.111 119.699 119.800 0.015 0.000 2.291 173 Q HA -0.025 4.315 4.340 0.001 0.000 0.205 173 Q C 1.885 177.917 176.000 0.053 0.000 0.970 173 Q CA 1.826 57.650 55.803 0.035 0.000 0.876 173 Q CB -0.065 28.693 28.738 0.035 0.000 0.935 173 Q HN 0.687 nan 8.270 nan 0.000 0.455 174 D N 0.412 120.842 120.400 0.050 0.000 2.234 174 D HA 0.000 4.641 4.640 0.001 0.000 0.205 174 D C 0.312 176.672 176.300 0.101 0.000 0.962 174 D CA 0.327 54.366 54.000 0.066 0.000 0.855 174 D CB 0.139 40.967 40.800 0.048 0.000 0.951 174 D HN -0.021 nan 8.370 nan 0.000 0.500 175 S N 0.140 115.904 115.700 0.107 0.000 2.584 175 S HA 0.155 4.626 4.470 0.001 0.000 0.270 175 S C -0.119 174.622 174.600 0.234 0.000 1.346 175 S CA -0.494 57.812 58.200 0.178 0.000 1.018 175 S CB 0.619 63.927 63.200 0.180 0.000 0.899 175 S HN 0.062 nan 8.310 nan 0.000 0.542 176 F N 2.472 122.473 119.950 0.084 0.000 2.408 176 F HA 0.620 5.148 4.527 0.001 0.000 0.344 176 F C -0.662 175.226 175.800 0.147 0.000 1.112 176 F CA -1.134 56.909 58.000 0.073 0.000 1.096 176 F CB 0.807 39.804 39.000 -0.005 0.000 1.129 176 F HN 0.324 nan 8.300 nan 0.000 0.486 177 L N 8.584 129.607 121.223 -0.333 0.000 2.381 177 L HA 0.628 4.968 4.340 0.001 0.000 0.274 177 L C -1.159 175.538 176.870 -0.289 0.000 0.988 177 L CA -0.671 54.078 54.840 -0.152 0.000 0.824 177 L CB 1.432 43.470 42.059 -0.035 0.000 1.263 177 L HN 0.565 nan 8.230 nan 0.000 0.410 178 I N 1.011 121.535 120.570 -0.076 0.000 2.693 178 I HA 0.849 5.019 4.170 0.001 0.000 0.303 178 I C -0.652 175.472 176.117 0.011 0.000 1.025 178 I CA -0.557 60.705 61.300 -0.064 0.000 1.086 178 I CB 2.173 40.174 38.000 0.002 0.000 1.268 178 I HN 0.629 nan 8.210 nan 0.000 0.440 179 S N 5.582 121.283 115.700 0.002 0.000 2.677 179 S HA 0.663 5.134 4.470 0.001 0.000 0.283 179 S C -2.915 171.699 174.600 0.022 0.000 1.159 179 S CA -1.054 57.162 58.200 0.027 0.000 1.001 179 S CB 1.975 65.198 63.200 0.038 0.000 1.032 179 S HN 0.670 nan 8.310 nan 0.000 0.487 180 P HA 0.634 nan 4.420 nan 0.000 0.287 180 P C 0.507 177.829 177.300 0.036 0.000 1.279 180 P CA -0.068 63.049 63.100 0.028 0.000 0.867 180 P CB 1.578 33.296 31.700 0.030 0.000 1.127 181 G N -0.201 108.616 108.800 0.029 0.000 2.296 181 G HA2 -0.031 3.930 3.960 0.001 0.000 0.188 181 G HA3 -0.031 3.930 3.960 0.001 0.000 0.188 181 G C 0.203 175.113 174.900 0.017 0.000 1.000 181 G CA 0.108 45.227 45.100 0.031 0.000 0.672 181 G HN 0.805 nan 8.290 nan 0.000 0.483 182 A N 0.209 123.035 122.820 0.009 0.000 2.354 182 A HA 0.844 5.164 4.320 0.001 0.000 0.269 182 A C 1.620 179.195 177.584 -0.016 0.000 1.109 182 A CA 1.814 53.850 52.037 -0.002 0.000 0.800 182 A CB 0.446 19.444 19.000 -0.004 0.000 1.045 182 A HN 2.374 nan 8.150 nan 0.000 0.489 183 G N 1.094 109.881 108.800 -0.021 0.000 2.947 183 G HA2 0.067 4.028 3.960 0.001 0.000 0.251 183 G HA3 0.067 4.028 3.960 0.001 0.000 0.251 183 G C 1.474 176.353 174.900 -0.034 0.000 1.481 183 G CA 1.208 46.287 45.100 -0.035 0.000 1.006 183 G HN 1.978 nan 8.290 nan 0.000 0.561 184 A N -0.162 122.629 122.820 -0.048 0.000 1.917 184 A HA -0.046 4.275 4.320 0.001 0.000 0.219 184 A C 2.197 179.770 177.584 -0.018 0.000 1.182 184 A CA 2.621 54.632 52.037 -0.044 0.000 0.633 184 A CB -0.558 18.403 19.000 -0.066 0.000 0.819 184 A HN 0.765 nan 8.150 nan 0.000 0.448 185 Q N -2.107 117.689 119.800 -0.006 0.000 2.403 185 Q HA 0.280 4.621 4.340 0.001 0.000 0.203 185 Q C 1.204 177.210 176.000 0.010 0.000 0.932 185 Q CA 0.412 56.222 55.803 0.011 0.000 0.945 185 Q CB 0.221 28.975 28.738 0.028 0.000 1.045 185 Q HN 0.902 nan 8.270 nan 0.000 0.511 186 G N 0.045 108.846 108.800 0.001 0.000 2.218 186 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 186 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 186 G C 0.428 175.330 174.900 0.004 0.000 0.994 186 G CA -0.443 44.657 45.100 0.001 0.000 0.637 186 G HN 0.524 nan 8.290 nan 0.000 0.505 187 G N -0.155 108.650 108.800 0.008 0.000 2.606 187 G HA2 0.460 4.421 3.960 0.001 0.000 0.252 187 G HA3 0.460 4.421 3.960 0.001 0.000 0.252 187 G C -0.612 174.290 174.900 0.004 0.000 1.206 187 G CA 0.598 45.705 45.100 0.012 0.000 0.861 187 G HN 0.430 nan 8.290 nan 0.000 0.561 188 D N 0.398 120.801 120.400 0.006 0.000 2.303 188 D HA 0.429 5.070 4.640 0.001 0.000 0.236 188 D C -1.493 174.802 176.300 -0.008 0.000 1.068 188 D CA -1.865 52.132 54.000 -0.005 0.000 0.830 188 D CB 2.271 43.068 40.800 -0.005 0.000 1.109 188 D HN -0.017 nan 8.370 nan 0.000 0.496 189 P HA -0.076 nan 4.420 nan 0.000 0.215 189 P C 1.335 178.617 177.300 -0.031 0.000 1.157 189 P CA 1.301 64.389 63.100 -0.021 0.000 0.874 189 P CB 0.166 31.850 31.700 -0.026 0.000 0.790 190 G N -0.079 108.699 108.800 -0.037 0.000 2.459 190 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 190 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 190 G C 1.494 176.347 174.900 -0.078 0.000 1.183 190 G CA 0.819 45.887 45.100 -0.053 0.000 0.776 190 G HN 0.280 nan 8.290 nan 0.000 0.552 191 E N -0.280 119.883 120.200 -0.060 0.000 2.077 191 E HA -0.104 4.246 4.350 0.001 0.000 0.193 191 E C 2.800 179.348 176.600 -0.086 0.000 0.989 191 E CA 1.408 57.764 56.400 -0.075 0.000 0.800 191 E CB -0.186 29.510 29.700 -0.007 0.000 0.746 191 E HN 0.351 nan 8.360 nan 0.000 0.452 192 T N 1.446 115.988 114.554 -0.021 0.000 2.746 192 T HA -0.115 4.236 4.350 0.001 0.000 0.267 192 T C 1.729 176.411 174.700 -0.031 0.000 1.039 192 T CA 0.792 62.907 62.100 0.025 0.000 1.142 192 T CB -0.105 68.778 68.868 0.025 0.000 0.866 192 T HN 0.123 nan 8.240 nan 0.000 0.444 193 L N 0.579 121.753 121.223 -0.080 0.000 2.622 193 L HA 0.093 4.434 4.340 0.001 0.000 0.233 193 L C 2.465 179.224 176.870 -0.186 0.000 1.156 193 L CA 0.493 55.276 54.840 -0.095 0.000 0.866 193 L CB -0.363 41.655 42.059 -0.067 0.000 0.980 193 L HN 0.180 nan 8.230 nan 0.000 0.448 194 R N -0.822 119.452 120.500 -0.376 0.000 2.193 194 R HA -0.028 4.312 4.340 0.001 0.000 0.213 194 R C 1.295 177.170 176.300 -0.709 0.000 1.055 194 R CA 1.132 56.845 56.100 -0.646 0.000 0.995 194 R CB 0.093 29.758 30.300 -1.059 0.000 0.893 194 R HN 0.278 nan 8.270 nan 0.000 0.459 195 F N -0.889 119.048 119.950 -0.022 0.000 2.640 195 F HA 0.377 4.905 4.527 0.001 0.000 0.285 195 F C 0.887 176.662 175.800 -0.043 0.000 1.031 195 F CA -0.722 57.261 58.000 -0.029 0.000 1.240 195 F CB -0.227 38.756 39.000 -0.028 0.000 1.011 195 F HN -0.190 nan 8.300 nan 0.000 0.656 196 A N 0.597 123.478 122.820 0.101 0.000 2.304 196 A HA 0.305 4.626 4.320 0.001 0.000 0.301 196 A C 0.854 178.401 177.584 -0.061 0.000 1.132 196 A CA -0.311 51.728 52.037 0.004 0.000 0.819 196 A CB 0.239 19.239 19.000 0.001 0.000 1.094 196 A HN 0.234 nan 8.150 nan 0.000 0.492 197 D N 0.379 120.680 120.400 -0.165 0.000 2.149 197 D HA 0.166 4.806 4.640 0.001 0.000 0.201 197 D C 0.682 176.924 176.300 -0.097 0.000 0.972 197 D CA 1.875 55.783 54.000 -0.154 0.000 0.835 197 D CB 0.257 40.833 40.800 -0.373 0.000 0.966 197 D HN 0.666 nan 8.370 nan 0.000 0.476 198 A N -0.063 122.667 122.820 -0.150 0.000 2.515 198 A HA 0.663 4.984 4.320 0.001 0.000 0.298 198 A C -1.268 176.294 177.584 -0.037 0.000 1.059 198 A CA -0.488 51.524 52.037 -0.042 0.000 0.698 198 A CB 1.983 20.999 19.000 0.027 0.000 1.289 198 A HN 0.051 nan 8.150 nan 0.000 0.404 199 A N 1.472 124.287 122.820 -0.008 0.000 2.324 199 A HA 0.759 5.080 4.320 0.001 0.000 0.330 199 A C -0.456 177.129 177.584 0.002 0.000 1.165 199 A CA -0.416 51.618 52.037 -0.005 0.000 0.813 199 A CB 0.293 19.290 19.000 -0.005 0.000 1.197 199 A HN 0.744 nan 8.150 nan 0.000 0.484 200 I N 1.465 122.036 120.570 0.001 0.000 2.385 200 I HA 0.538 4.708 4.170 0.001 0.000 0.294 200 I C 0.490 176.610 176.117 0.004 0.000 0.988 200 I CA -0.048 61.254 61.300 0.003 0.000 1.265 200 I CB 1.825 39.823 38.000 -0.002 0.000 1.388 200 I HN 0.697 nan 8.210 nan 0.000 0.480 201 A N 4.237 127.062 122.820 0.009 0.000 2.375 201 A HA 0.740 5.061 4.320 0.001 0.000 0.295 201 A C 0.046 177.637 177.584 0.012 0.000 1.066 201 A CA -0.264 51.769 52.037 -0.006 0.000 0.722 201 A CB 1.318 20.306 19.000 -0.019 0.000 1.206 201 A HN 0.849 nan 8.150 nan 0.000 0.435 202 G N 0.781 109.567 108.800 -0.022 0.000 2.529 202 G HA2 0.169 4.129 3.960 0.001 0.000 0.220 202 G HA3 0.169 4.129 3.960 0.001 0.000 0.220 202 G C 1.095 175.687 174.900 -0.513 0.000 1.976 202 G CA 0.048 45.146 45.100 -0.003 0.000 0.789 202 G HN 0.657 nan 8.290 nan 0.000 0.695 203 R N 1.049 121.094 120.500 -0.758 0.000 2.117 203 R HA -0.121 4.220 4.340 0.001 0.000 0.243 203 R C 2.916 178.918 176.300 -0.498 0.000 1.143 203 R CA 1.856 57.385 56.100 -0.952 0.000 0.968 203 R CB -0.381 29.637 30.300 -0.472 0.000 0.863 203 R HN 0.474 nan 8.270 nan 0.000 0.444 204 S N -0.093 115.439 115.700 -0.281 0.000 2.465 204 S HA -0.111 4.360 4.470 0.001 0.000 0.241 204 S C 1.766 176.280 174.600 -0.143 0.000 1.000 204 S CA 1.020 59.121 58.200 -0.166 0.000 0.964 204 S CB -0.223 62.911 63.200 -0.109 0.000 0.763 204 S HN 0.283 nan 8.310 nan 0.000 0.512 205 I N -0.158 120.313 120.570 -0.164 0.000 3.132 205 I HA 0.093 4.264 4.170 0.001 0.000 0.255 205 I C 2.225 178.336 176.117 -0.011 0.000 1.118 205 I CA 0.389 61.649 61.300 -0.067 0.000 1.463 205 I CB -0.300 37.695 38.000 -0.008 0.000 1.356 205 I HN 0.361 nan 8.210 nan 0.000 0.463 206 Y N 0.981 121.284 120.300 0.005 0.000 2.616 206 Y HA 0.161 4.711 4.550 0.001 0.000 0.296 206 Y C 1.637 177.545 175.900 0.013 0.000 1.154 206 Y CA 0.704 58.812 58.100 0.013 0.000 1.325 206 Y CB -0.830 37.644 38.460 0.024 0.000 1.007 206 Y HN 0.068 nan 8.280 nan 0.000 0.542 207 L N 0.369 121.574 121.223 -0.030 0.000 2.616 207 L HA 0.466 4.807 4.340 0.001 0.000 0.229 207 L C 1.276 178.147 176.870 0.003 0.000 1.110 207 L CA -0.152 54.701 54.840 0.021 0.000 0.884 207 L CB -0.201 41.813 42.059 -0.075 0.000 1.115 207 L HN 0.265 nan 8.230 nan 0.000 0.481 208 A N 0.009 122.821 122.820 -0.013 0.000 2.386 208 A HA 0.053 4.374 4.320 0.001 0.000 0.248 208 A C 0.704 178.295 177.584 0.012 0.000 1.082 208 A CA -0.269 51.761 52.037 -0.011 0.000 0.789 208 A CB 0.302 19.288 19.000 -0.025 0.000 1.025 208 A HN 0.127 nan 8.150 nan 0.000 0.490 209 D N 0.157 120.560 120.400 0.007 0.000 2.178 209 D HA -0.085 4.556 4.640 0.001 0.000 0.201 209 D C 0.226 176.536 176.300 0.016 0.000 0.980 209 D CA 1.604 55.612 54.000 0.013 0.000 0.842 209 D CB 0.111 40.916 40.800 0.008 0.000 0.948 209 D HN 0.501 nan 8.370 nan 0.000 0.472 210 N N -0.678 118.028 118.700 0.010 0.000 2.716 210 N HA 0.148 4.889 4.740 0.001 0.000 0.253 210 N C -2.266 173.250 175.510 0.010 0.000 1.170 210 N CA -1.770 51.288 53.050 0.014 0.000 0.807 210 N CB 1.731 40.224 38.487 0.010 0.000 1.183 210 N HN -0.260 nan 8.380 nan 0.000 0.524 211 P HA -0.130 nan 4.420 nan 0.000 0.216 211 P C 1.021 178.329 177.300 0.014 0.000 1.153 211 P CA 1.454 64.568 63.100 0.023 0.000 0.858 211 P CB 0.384 32.114 31.700 0.049 0.000 0.789 212 A N -0.158 122.689 122.820 0.045 0.000 1.902 212 A HA -0.135 4.186 4.320 0.001 0.000 0.217 212 A C 2.328 179.892 177.584 -0.032 0.000 1.181 212 A CA 2.180 54.274 52.037 0.094 0.000 0.623 212 A CB -1.605 17.497 19.000 0.169 0.000 0.818 212 A HN 0.205 nan 8.150 nan 0.000 0.443 213 A N -0.306 122.498 122.820 -0.026 0.000 1.930 213 A HA 0.208 4.529 4.320 0.001 0.000 0.217 213 A C 2.473 179.987 177.584 -0.117 0.000 1.175 213 A CA 1.938 53.934 52.037 -0.069 0.000 0.627 213 A CB -0.906 18.077 19.000 -0.029 0.000 0.815 213 A HN 1.008 nan 8.150 nan 0.000 0.443 214 A N -0.026 122.739 122.820 -0.091 0.000 1.877 214 A HA 0.177 4.498 4.320 0.001 0.000 0.216 214 A C 2.516 180.015 177.584 -0.142 0.000 1.186 214 A CA 2.043 54.023 52.037 -0.095 0.000 0.620 214 A CB -1.041 17.919 19.000 -0.065 0.000 0.822 214 A HN 1.012 nan 8.150 nan 0.000 0.443 215 A N -0.068 122.647 122.820 -0.175 0.000 1.877 215 A HA 0.143 4.463 4.320 0.001 0.000 0.216 215 A C 2.528 179.860 177.584 -0.420 0.000 1.186 215 A CA 2.212 54.108 52.037 -0.235 0.000 0.620 215 A CB -1.113 17.779 19.000 -0.180 0.000 0.822 215 A HN 1.101 nan 8.150 nan 0.000 0.443 216 A N -0.514 121.902 122.820 -0.674 0.000 1.908 216 A HA 0.080 4.401 4.320 0.001 0.000 0.218 216 A C 2.408 179.813 177.584 -0.298 0.000 1.181 216 A CA 2.036 53.659 52.037 -0.690 0.000 0.627 216 A CB -1.394 17.251 19.000 -0.592 0.000 0.818 216 A HN 0.756 nan 8.150 nan 0.000 0.445 217 G N -0.081 108.593 108.800 -0.210 0.000 2.418 217 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 217 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 217 G C 1.526 176.363 174.900 -0.105 0.000 1.158 217 G CA 1.089 46.114 45.100 -0.124 0.000 0.771 217 G HN 0.486 nan 8.290 nan 0.000 0.545 218 I N 0.544 121.044 120.570 -0.116 0.000 2.179 218 I HA -0.129 4.042 4.170 0.001 0.000 0.242 218 I C 2.638 178.710 176.117 -0.074 0.000 1.088 218 I CA 0.856 62.106 61.300 -0.084 0.000 1.357 218 I CB -0.188 37.766 38.000 -0.078 0.000 1.051 218 I HN 0.145 nan 8.210 nan 0.000 0.409 219 I N 0.488 121.000 120.570 -0.097 0.000 2.286 219 I HA -0.263 3.908 4.170 0.001 0.000 0.248 219 I C 2.582 178.671 176.117 -0.045 0.000 1.115 219 I CA 1.168 62.432 61.300 -0.060 0.000 1.392 219 I CB -0.348 37.616 38.000 -0.060 0.000 1.065 219 I HN 0.232 nan 8.210 nan 0.000 0.418 220 E N 1.526 121.689 120.200 -0.062 0.000 2.110 220 E HA -0.217 4.134 4.350 0.001 0.000 0.193 220 E C 2.157 178.738 176.600 -0.033 0.000 0.988 220 E CA 1.910 58.285 56.400 -0.041 0.000 0.804 220 E CB -0.223 29.449 29.700 -0.048 0.000 0.745 220 E HN 0.482 nan 8.360 nan 0.000 0.458 221 S N -0.026 115.650 115.700 -0.039 0.000 2.547 221 S HA -0.095 4.376 4.470 0.001 0.000 0.235 221 S C 1.596 176.178 174.600 -0.030 0.000 0.980 221 S CA 0.816 58.995 58.200 -0.033 0.000 0.941 221 S CB -0.674 62.504 63.200 -0.037 0.000 0.763 221 S HN 0.536 nan 8.310 nan 0.000 0.532 222 I N -4.103 116.450 120.570 -0.028 0.000 3.813 222 I HA 0.496 4.666 4.170 0.001 0.000 0.323 222 I C 1.400 177.508 176.117 -0.016 0.000 1.536 222 I CA -0.628 60.657 61.300 -0.025 0.000 1.083 222 I CB 0.360 38.344 38.000 -0.026 0.000 1.265 222 I HN -0.109 nan 8.210 nan 0.000 0.507 223 K N 2.311 122.704 120.400 -0.012 0.000 2.074 223 K HA -0.190 4.130 4.320 0.001 0.000 0.209 223 K C 1.089 177.687 176.600 -0.002 0.000 1.048 223 K CA 1.999 58.284 56.287 -0.003 0.000 0.926 223 K CB -0.194 32.306 32.500 -0.001 0.000 0.713 223 K HN 0.489 nan 8.250 nan 0.000 0.444 224 D N 0.576 120.971 120.400 -0.009 0.000 2.378 224 D HA -0.052 4.589 4.640 0.001 0.000 0.222 224 D C 0.947 177.240 176.300 -0.012 0.000 0.980 224 D CA 0.419 54.413 54.000 -0.009 0.000 0.907 224 D CB 0.187 40.978 40.800 -0.014 0.000 0.899 224 D HN 0.204 nan 8.370 nan 0.000 0.527 225 L N 0.000 121.215 121.223 -0.014 0.000 2.949 225 L HA 0.000 4.341 4.340 0.001 0.000 0.249 225 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 225 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502