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 3lts_1_A 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 AAIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIES 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 0.000 175.959 176.094 -0.224 0.000 1.182 8 V CA 0.000 62.207 62.300 -0.156 0.000 1.235 8 V CB 0.000 31.765 31.823 -0.096 0.000 1.184 9 M N 1.073 120.434 119.600 -0.398 0.000 2.157 9 M HA 0.722 5.200 4.480 -0.003 0.000 0.304 9 M C -0.344 175.774 176.300 -0.303 0.000 1.171 9 M CA 0.475 55.569 55.300 -0.345 0.000 1.157 9 M CB 0.463 32.850 32.600 -0.355 0.000 1.403 9 M HN 0.890 nan 8.290 nan 0.000 0.473 10 D N 0.768 121.082 120.400 -0.143 0.000 2.391 10 D HA 0.573 5.211 4.640 -0.003 0.000 0.245 10 D C -1.741 174.571 176.300 0.020 0.000 1.069 10 D CA -0.431 53.546 54.000 -0.038 0.000 0.831 10 D CB 1.813 42.603 40.800 -0.017 0.000 1.204 10 D HN 0.501 nan 8.370 nan 0.000 0.503 11 V N 5.027 124.999 119.914 0.096 0.000 2.443 11 V HA 0.279 4.397 4.120 -0.003 0.000 0.293 11 V C 0.382 176.543 176.094 0.110 0.000 1.021 11 V CA -0.794 61.585 62.300 0.132 0.000 0.848 11 V CB 1.422 33.392 31.823 0.246 0.000 0.998 11 V HN 0.670 nan 8.190 nan 0.000 0.424 12 M N 4.930 124.580 119.600 0.084 0.000 2.290 12 M HA 0.101 4.579 4.480 -0.003 0.000 0.356 12 M C 1.024 177.374 176.300 0.083 0.000 1.448 12 M CA 0.641 55.986 55.300 0.075 0.000 0.993 12 M CB -0.200 32.438 32.600 0.064 0.000 1.934 12 M HN 0.777 nan 8.290 nan 0.000 0.461 13 N N 2.430 121.176 118.700 0.076 0.000 2.778 13 N HA -0.221 4.517 4.740 -0.003 0.000 0.249 13 N C -0.403 175.143 175.510 0.060 0.000 1.069 13 N CA 1.270 54.361 53.050 0.069 0.000 0.831 13 N CB -0.824 37.713 38.487 0.084 0.000 1.142 13 N HN 0.777 nan 8.380 nan 0.000 0.573 14 R N -2.421 118.124 120.500 0.074 0.000 3.741 14 R HA -0.215 4.123 4.340 -0.003 0.000 0.292 14 R C -0.365 175.965 176.300 0.048 0.000 1.176 14 R CA 1.016 57.156 56.100 0.068 0.000 0.794 14 R CB -1.632 28.693 30.300 0.043 0.000 1.213 14 R HN 0.290 nan 8.270 nan 0.000 0.494 15 L N 0.814 122.071 121.223 0.057 0.000 2.376 15 L HA 0.555 4.893 4.340 -0.003 0.000 0.275 15 L C -0.610 176.292 176.870 0.052 0.000 0.987 15 L CA -0.677 54.188 54.840 0.041 0.000 0.828 15 L CB 1.687 43.765 42.059 0.032 0.000 1.249 15 L HN 0.102 nan 8.230 nan 0.000 0.409 16 I N 5.359 125.952 120.570 0.039 0.000 2.378 16 I HA 0.311 4.479 4.170 -0.003 0.000 0.291 16 I C -0.729 175.407 176.117 0.031 0.000 0.992 16 I CA -0.908 60.414 61.300 0.036 0.000 1.154 16 I CB 1.879 39.889 38.000 0.018 0.000 1.315 16 I HN 0.470 nan 8.210 nan 0.000 0.448 17 L N 7.152 128.400 121.223 0.043 0.000 2.313 17 L HA 0.450 4.788 4.340 -0.003 0.000 0.282 17 L C 0.408 177.312 176.870 0.055 0.000 1.092 17 L CA 0.154 55.031 54.840 0.062 0.000 0.831 17 L CB 0.825 42.930 42.059 0.076 0.000 1.159 17 L HN 0.692 nan 8.230 nan 0.000 0.442 18 A N 6.345 129.214 122.820 0.082 0.000 2.539 18 A HA 0.384 4.702 4.320 -0.003 0.000 0.306 18 A C 0.098 177.758 177.584 0.126 0.000 1.392 18 A CA -0.470 51.617 52.037 0.082 0.000 1.060 18 A CB -0.477 18.583 19.000 0.101 0.000 1.134 18 A HN 0.760 nan 8.150 nan 0.000 0.542 19 M N 3.168 122.775 119.600 0.013 0.000 2.725 19 M HA 0.239 4.717 4.480 -0.003 0.000 0.322 19 M C -0.698 175.487 176.300 -0.191 0.000 1.393 19 M CA -0.681 54.579 55.300 -0.067 0.000 1.452 19 M CB -0.384 32.211 32.600 -0.008 0.000 1.242 19 M HN 0.490 nan 8.290 nan 0.000 0.487 20 D N 3.748 123.917 120.400 -0.386 0.000 2.424 20 D HA 0.180 4.818 4.640 -0.003 0.000 0.220 20 D C 0.120 176.139 176.300 -0.468 0.000 1.150 20 D CA 0.146 53.954 54.000 -0.320 0.000 0.831 20 D CB 0.129 40.883 40.800 -0.076 0.000 0.981 20 D HN 0.487 nan 8.370 nan 0.000 0.500 21 L N 0.133 120.994 121.223 -0.603 0.000 2.473 21 L HA 0.197 4.535 4.340 -0.003 0.000 0.268 21 L C 1.511 178.302 176.870 -0.131 0.000 1.215 21 L CA 0.192 54.836 54.840 -0.327 0.000 0.823 21 L CB 0.654 42.570 42.059 -0.238 0.000 1.099 21 L HN -0.192 nan 8.230 nan 0.000 0.483 22 M N 1.385 120.950 119.600 -0.059 0.000 2.416 22 M HA 0.161 4.639 4.480 -0.003 0.000 0.337 22 M C -0.613 175.692 176.300 0.008 0.000 1.074 22 M CA -0.178 55.111 55.300 -0.017 0.000 0.968 22 M CB 0.133 32.728 32.600 -0.009 0.000 1.472 22 M HN 0.685 nan 8.290 nan 0.000 0.539 23 N N -1.023 117.686 118.700 0.016 0.000 2.240 23 N HA 0.383 5.121 4.740 -0.003 0.000 0.302 23 N C 0.226 175.770 175.510 0.057 0.000 1.106 23 N CA -0.953 52.117 53.050 0.034 0.000 0.778 23 N CB 1.397 39.901 38.487 0.028 0.000 1.431 23 N HN -0.053 nan 8.380 nan 0.000 0.479 24 R N 0.792 121.334 120.500 0.070 0.000 2.094 24 R HA -0.197 4.141 4.340 -0.003 0.000 0.239 24 R C 0.367 176.715 176.300 0.081 0.000 1.137 24 R CA 2.122 58.281 56.100 0.098 0.000 0.943 24 R CB -0.378 29.970 30.300 0.080 0.000 0.850 24 R HN 0.708 nan 8.270 nan 0.000 0.433 25 D N 0.470 120.901 120.400 0.052 0.000 2.103 25 D HA -0.177 4.461 4.640 -0.003 0.000 0.190 25 D C 1.580 177.908 176.300 0.046 0.000 0.997 25 D CA 1.626 55.651 54.000 0.041 0.000 0.833 25 D CB -0.500 40.319 40.800 0.031 0.000 0.961 25 D HN 0.296 nan 8.370 nan 0.000 0.447 26 D N 0.228 120.657 120.400 0.047 0.000 2.097 26 D HA -0.083 4.555 4.640 -0.003 0.000 0.195 26 D C 2.032 178.368 176.300 0.060 0.000 0.989 26 D CA 1.416 55.444 54.000 0.047 0.000 0.827 26 D CB -0.461 40.362 40.800 0.039 0.000 0.966 26 D HN 0.157 nan 8.370 nan 0.000 0.456 27 A N 0.765 123.635 122.820 0.084 0.000 1.908 27 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 27 A C 2.427 180.108 177.584 0.163 0.000 1.181 27 A CA 1.050 53.181 52.037 0.157 0.000 0.627 27 A CB -0.829 18.322 19.000 0.252 0.000 0.818 27 A HN 0.202 nan 8.150 nan 0.000 0.445 28 L N -1.288 119.991 121.223 0.092 0.000 2.027 28 L HA -0.168 4.170 4.340 -0.003 0.000 0.206 28 L C 2.832 179.733 176.870 0.051 0.000 1.074 28 L CA 1.760 56.609 54.840 0.015 0.000 0.745 28 L CB -0.479 41.582 42.059 0.002 0.000 0.898 28 L HN 0.486 nan 8.230 nan 0.000 0.433 29 R N 0.014 120.540 120.500 0.042 0.000 2.083 29 R HA -0.159 4.179 4.340 -0.003 0.000 0.237 29 R C 2.208 178.507 176.300 -0.003 0.000 1.137 29 R CA 1.779 57.896 56.100 0.029 0.000 0.951 29 R CB -0.262 30.057 30.300 0.032 0.000 0.851 29 R HN 0.128 nan 8.270 nan 0.000 0.434 30 V N 0.544 120.466 119.914 0.012 0.000 2.295 30 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 30 V C 2.258 178.326 176.094 -0.044 0.000 1.049 30 V CA 2.332 64.643 62.300 0.018 0.000 1.024 30 V CB -0.567 31.299 31.823 0.072 0.000 0.648 30 V HN 0.508 nan 8.190 nan 0.000 0.447 31 T N 0.339 114.828 114.554 -0.108 0.000 2.708 31 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 31 T C 1.940 176.291 174.700 -0.583 0.000 1.037 31 T CA 1.574 63.493 62.100 -0.302 0.000 1.146 31 T CB -0.757 67.894 68.868 -0.360 0.000 0.865 31 T HN 0.623 nan 8.240 nan 0.000 0.435 32 G N 1.227 109.663 108.800 -0.607 0.000 2.469 32 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.219 32 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.219 32 G C 1.434 176.218 174.900 -0.193 0.000 1.150 32 G CA 0.864 45.723 45.100 -0.401 0.000 0.763 32 G HN 0.528 nan 8.290 nan 0.000 0.561 33 E N -0.326 119.809 120.200 -0.107 0.000 2.274 33 E HA -0.010 4.338 4.350 -0.003 0.000 0.194 33 E C 2.405 179.013 176.600 0.013 0.000 0.996 33 E CA 0.890 57.272 56.400 -0.030 0.000 0.840 33 E CB 0.117 29.823 29.700 0.010 0.000 0.772 33 E HN 0.492 nan 8.360 nan 0.000 0.491 34 V N -1.479 118.439 119.914 0.006 0.000 3.542 34 V HA 0.214 4.332 4.120 -0.003 0.000 0.296 34 V C 1.768 177.888 176.094 0.043 0.000 1.364 34 V CA -0.024 62.362 62.300 0.143 0.000 1.118 34 V CB 0.292 32.195 31.823 0.134 0.000 0.972 34 V HN 0.058 nan 8.190 nan 0.000 0.430 35 R N 2.418 122.851 120.500 -0.112 0.000 2.148 35 R HA -0.151 4.187 4.340 -0.003 0.000 0.227 35 R C 2.115 178.339 176.300 -0.127 0.000 1.103 35 R CA 1.992 58.006 56.100 -0.143 0.000 0.983 35 R CB -0.107 30.070 30.300 -0.205 0.000 0.874 35 R HN 0.914 nan 8.270 nan 0.000 0.451 36 E N -1.142 118.909 120.200 -0.248 0.000 2.338 36 E HA -0.177 4.171 4.350 -0.003 0.000 0.197 36 E C 0.598 177.002 176.600 -0.326 0.000 1.007 36 E CA 1.001 57.195 56.400 -0.343 0.000 0.849 36 E CB -0.219 29.163 29.700 -0.531 0.000 0.774 36 E HN 0.394 nan 8.360 nan 0.000 0.506 37 Y N 0.561 120.853 120.300 -0.014 0.000 2.449 37 Y HA 0.430 4.979 4.550 -0.001 0.000 0.254 37 Y C 0.498 176.398 175.900 0.000 0.000 1.140 37 Y CA -0.132 57.965 58.100 -0.006 0.000 1.272 37 Y CB 0.739 39.194 38.460 -0.008 0.000 1.114 37 Y HN -0.063 nan 8.280 nan 0.000 0.525 38 I N 0.469 121.102 120.570 0.105 0.000 2.680 38 I HA 0.140 4.308 4.170 -0.003 0.000 0.291 38 I C -0.672 175.475 176.117 0.050 0.000 1.244 38 I CA -0.527 60.821 61.300 0.080 0.000 1.042 38 I CB 2.259 40.307 38.000 0.080 0.000 1.277 38 I HN -0.089 nan 8.210 nan 0.000 0.423 39 D N 2.265 122.701 120.400 0.060 0.000 2.431 39 D HA 0.104 4.742 4.640 -0.003 0.000 0.213 39 D C -0.184 176.160 176.300 0.074 0.000 1.130 39 D CA 0.079 54.117 54.000 0.063 0.000 0.834 39 D CB 0.822 41.654 40.800 0.054 0.000 0.985 39 D HN 0.334 nan 8.370 nan 0.000 0.504 40 T N 0.379 114.976 114.554 0.072 0.000 2.881 40 T HA 0.478 4.826 4.350 -0.003 0.000 0.291 40 T C -0.850 173.883 174.700 0.054 0.000 0.990 40 T CA -0.517 61.622 62.100 0.066 0.000 0.976 40 T CB 2.338 71.250 68.868 0.073 0.000 0.970 40 T HN -0.139 nan 8.240 nan 0.000 0.438 41 V N 3.567 123.509 119.914 0.047 0.000 2.540 41 V HA 0.513 4.631 4.120 -0.003 0.000 0.302 41 V C -0.042 176.019 176.094 -0.056 0.000 1.035 41 V CA -1.017 61.300 62.300 0.029 0.000 0.873 41 V CB 2.040 33.932 31.823 0.115 0.000 0.992 41 V HN 0.722 nan 8.190 nan 0.000 0.428 42 K N 5.195 125.547 120.400 -0.079 0.000 2.234 42 K HA 0.620 4.938 4.320 -0.003 0.000 0.277 42 K C -1.128 175.376 176.600 -0.160 0.000 1.038 42 K CA -0.395 55.808 56.287 -0.140 0.000 0.888 42 K CB 0.751 33.176 32.500 -0.124 0.000 1.091 42 K HN 0.630 nan 8.250 nan 0.000 0.467 43 I N 3.654 124.092 120.570 -0.221 0.000 2.404 43 I HA 0.348 4.516 4.170 -0.003 0.000 0.293 43 I C 0.580 176.611 176.117 -0.142 0.000 0.992 43 I CA -0.744 60.420 61.300 -0.226 0.000 1.149 43 I CB 1.954 39.760 38.000 -0.324 0.000 1.315 43 I HN 0.781 nan 8.210 nan 0.000 0.446 44 G N 3.310 112.076 108.800 -0.056 0.000 2.938 44 G HA2 0.291 4.249 3.960 -0.003 0.000 0.258 44 G HA3 0.291 4.249 3.960 -0.003 0.000 0.258 44 G C -0.115 174.840 174.900 0.093 0.000 1.356 44 G CA -0.112 44.999 45.100 0.019 0.000 1.052 44 G HN 0.457 nan 8.290 nan 0.000 0.550 45 Y N 0.564 120.914 120.300 0.083 0.000 2.293 45 Y HA 0.057 4.605 4.550 -0.004 0.000 0.291 45 Y C 0.169 176.040 175.900 -0.049 0.000 1.137 45 Y CA 0.864 58.924 58.100 -0.066 0.000 1.202 45 Y CB -1.209 37.165 38.460 -0.143 0.000 0.990 45 Y HN 0.272 nan 8.280 nan 0.000 0.537 46 P HA -0.217 nan 4.420 nan 0.000 0.215 46 P C 1.893 179.210 177.300 0.028 0.000 1.157 46 P CA 1.399 64.530 63.100 0.052 0.000 0.874 46 P CB -0.019 31.696 31.700 0.024 0.000 0.790 47 L N -0.977 120.256 121.223 0.016 0.000 2.068 47 L HA -0.061 4.277 4.340 -0.003 0.000 0.204 47 L C 2.232 179.124 176.870 0.036 0.000 1.076 47 L CA 1.669 56.513 54.840 0.007 0.000 0.753 47 L CB -1.160 40.877 42.059 -0.037 0.000 0.910 47 L HN -0.212 nan 8.230 nan 0.000 0.439 48 V N -0.185 119.770 119.914 0.069 0.000 2.407 48 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 48 V C 2.482 178.611 176.094 0.058 0.000 1.055 48 V CA 1.918 64.273 62.300 0.091 0.000 1.049 48 V CB -0.464 31.462 31.823 0.171 0.000 0.662 48 V HN 0.420 nan 8.190 nan 0.000 0.455 49 L N -0.739 120.511 121.223 0.045 0.000 2.217 49 L HA -0.060 4.278 4.340 -0.003 0.000 0.211 49 L C 2.440 179.306 176.870 -0.008 0.000 1.107 49 L CA 1.079 55.910 54.840 -0.015 0.000 0.783 49 L CB -0.454 41.566 42.059 -0.066 0.000 0.919 49 L HN 0.273 nan 8.230 nan 0.000 0.442 50 S N -0.762 114.944 115.700 0.010 0.000 2.406 50 S HA -0.030 4.438 4.470 -0.003 0.000 0.224 50 S C 1.575 176.186 174.600 0.018 0.000 1.030 50 S CA 0.824 59.029 58.200 0.009 0.000 0.958 50 S CB 0.129 63.336 63.200 0.012 0.000 0.811 50 S HN 0.374 nan 8.310 nan 0.000 0.489 51 E N 0.012 120.230 120.200 0.030 0.000 2.539 51 E HA 0.337 4.685 4.350 -0.003 0.000 0.215 51 E C 0.760 177.385 176.600 0.042 0.000 0.965 51 E CA 0.272 56.696 56.400 0.040 0.000 1.019 51 E CB 1.010 30.746 29.700 0.061 0.000 1.059 51 E HN 0.398 nan 8.360 nan 0.000 0.496 52 G N 1.737 110.560 108.800 0.038 0.000 2.690 52 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.686 52 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.686 52 G C 0.599 175.535 174.900 0.059 0.000 1.277 52 G CA -0.177 44.946 45.100 0.039 0.000 0.799 52 G HN -0.060 nan 8.290 nan 0.000 0.613 53 M N 0.315 119.954 119.600 0.064 0.000 2.374 53 M HA -0.033 4.445 4.480 -0.003 0.000 0.264 53 M C 1.775 178.122 176.300 0.079 0.000 1.067 53 M CA 1.507 56.861 55.300 0.090 0.000 1.103 53 M CB -0.791 31.867 32.600 0.096 0.000 1.402 53 M HN 0.600 nan 8.290 nan 0.000 0.444 54 D N 0.470 120.909 120.400 0.065 0.000 2.309 54 D HA -0.097 4.541 4.640 -0.003 0.000 0.212 54 D C 1.723 178.072 176.300 0.082 0.000 0.968 54 D CA 0.565 54.602 54.000 0.062 0.000 0.882 54 D CB -0.208 40.621 40.800 0.048 0.000 0.918 54 D HN 0.264 nan 8.370 nan 0.000 0.503 55 I N 0.621 121.248 120.570 0.096 0.000 2.493 55 I HA -0.166 4.002 4.170 -0.003 0.000 0.254 55 I C 1.892 178.113 176.117 0.174 0.000 1.160 55 I CA 0.707 62.099 61.300 0.153 0.000 1.445 55 I CB -0.076 38.010 38.000 0.143 0.000 1.086 55 I HN -0.054 nan 8.210 nan 0.000 0.433 56 I N 0.200 120.820 120.570 0.082 0.000 2.142 56 I HA -0.278 3.890 4.170 -0.003 0.000 0.240 56 I C 2.546 178.732 176.117 0.114 0.000 1.078 56 I CA 1.396 62.726 61.300 0.050 0.000 1.343 56 I CB -0.661 37.350 38.000 0.017 0.000 1.046 56 I HN 0.230 nan 8.210 nan 0.000 0.405 57 A N 0.147 123.021 122.820 0.090 0.000 1.969 57 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 57 A C 2.176 179.801 177.584 0.067 0.000 1.169 57 A CA 1.853 53.932 52.037 0.071 0.000 0.635 57 A CB -0.533 18.495 19.000 0.048 0.000 0.810 57 A HN 0.432 nan 8.150 nan 0.000 0.445 58 E N -0.708 119.548 120.200 0.092 0.000 2.085 58 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 58 E C 1.490 178.081 176.600 -0.015 0.000 0.994 58 E CA 1.511 57.934 56.400 0.038 0.000 0.801 58 E CB -0.383 29.365 29.700 0.081 0.000 0.743 58 E HN 0.559 nan 8.360 nan 0.000 0.453 59 F N 0.512 120.428 119.950 -0.057 0.000 2.146 59 F HA -0.023 4.502 4.527 -0.004 0.000 0.298 59 F C 2.414 178.200 175.800 -0.022 0.000 1.096 59 F CA 1.383 59.386 58.000 0.004 0.000 1.275 59 F CB -0.292 38.815 39.000 0.177 0.000 1.008 59 F HN -0.043 nan 8.300 nan 0.000 0.480 60 R N -0.003 120.609 120.500 0.187 0.000 2.081 60 R HA -0.176 4.162 4.340 -0.003 0.000 0.235 60 R C 2.273 178.581 176.300 0.012 0.000 1.131 60 R CA 1.580 57.743 56.100 0.106 0.000 0.960 60 R CB -0.358 29.991 30.300 0.082 0.000 0.856 60 R HN 0.191 nan 8.270 nan 0.000 0.436 61 K N 0.695 121.067 120.400 -0.047 0.000 2.062 61 K HA -0.096 4.222 4.320 -0.003 0.000 0.205 61 K C 2.063 178.555 176.600 -0.181 0.000 1.051 61 K CA 1.141 57.375 56.287 -0.088 0.000 0.941 61 K CB 0.133 32.585 32.500 -0.079 0.000 0.719 61 K HN 0.074 nan 8.250 nan 0.000 0.440 62 R N -0.896 119.373 120.500 -0.384 0.000 2.115 62 R HA -0.055 4.283 4.340 -0.003 0.000 0.226 62 R C 1.261 177.218 176.300 -0.571 0.000 1.100 62 R CA 1.161 56.873 56.100 -0.646 0.000 0.980 62 R CB 0.063 29.657 30.300 -1.177 0.000 0.875 62 R HN 0.189 nan 8.270 nan 0.000 0.445 63 F N -1.779 118.147 119.950 -0.041 0.000 2.767 63 F HA 0.365 4.891 4.527 -0.002 0.000 0.323 63 F C 1.281 177.083 175.800 0.003 0.000 1.091 63 F CA -0.126 57.857 58.000 -0.028 0.000 1.192 63 F CB 0.290 39.272 39.000 -0.031 0.000 1.056 63 F HN 0.056 nan 8.300 nan 0.000 0.571 64 G N 1.614 110.491 108.800 0.129 0.000 2.283 64 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.280 64 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.280 64 G C 0.327 175.298 174.900 0.118 0.000 1.029 64 G CA 0.245 45.401 45.100 0.094 0.000 0.840 64 G HN 0.607 nan 8.290 nan 0.000 0.505 65 C N -1.492 117.914 119.300 0.176 0.000 2.351 65 C HA 0.874 5.332 4.460 -0.003 0.000 0.359 65 C C 1.020 176.081 174.990 0.118 0.000 1.193 65 C CA -1.806 57.306 59.018 0.156 0.000 2.270 65 C CB 1.253 29.122 27.740 0.215 0.000 2.369 65 C HN 0.737 nan 8.230 nan 0.000 0.553 66 R N 1.519 122.069 120.500 0.083 0.000 2.543 66 R HA 0.466 4.804 4.340 -0.003 0.000 0.277 66 R C -0.758 175.572 176.300 0.051 0.000 1.074 66 R CA -0.192 55.942 56.100 0.056 0.000 1.076 66 R CB 0.274 30.598 30.300 0.040 0.000 0.993 66 R HN 0.766 nan 8.270 nan 0.000 0.459 67 I N 6.537 127.121 120.570 0.023 0.000 2.389 67 I HA 0.278 4.446 4.170 -0.003 0.000 0.288 67 I C -0.040 176.028 176.117 -0.081 0.000 0.999 67 I CA -0.742 60.541 61.300 -0.028 0.000 1.129 67 I CB 1.655 39.635 38.000 -0.034 0.000 1.288 67 I HN 0.632 nan 8.210 nan 0.000 0.444 68 I N 5.335 125.816 120.570 -0.149 0.000 2.312 68 I HA 0.357 4.525 4.170 -0.003 0.000 0.290 68 I C 0.632 176.556 176.117 -0.323 0.000 1.008 68 I CA -0.539 60.621 61.300 -0.234 0.000 1.226 68 I CB 1.641 39.435 38.000 -0.344 0.000 1.371 68 I HN 0.612 nan 8.210 nan 0.000 0.468 69 A N 4.686 127.243 122.820 -0.438 0.000 2.343 69 A HA 0.161 4.479 4.320 -0.003 0.000 0.305 69 A C -0.023 177.095 177.584 -0.777 0.000 1.308 69 A CA -0.318 51.224 52.037 -0.826 0.000 0.949 69 A CB -0.105 18.093 19.000 -1.336 0.000 1.148 69 A HN 0.690 nan 8.150 nan 0.000 0.545 70 D N 2.924 123.026 120.400 -0.496 0.000 2.558 70 D HA 0.225 4.863 4.640 -0.003 0.000 0.221 70 D C -0.258 175.978 176.300 -0.107 0.000 1.143 70 D CA -0.216 53.626 54.000 -0.263 0.000 1.010 70 D CB -0.362 40.340 40.800 -0.163 0.000 1.068 70 D HN 0.324 nan 8.370 nan 0.000 0.511 71 F N 1.456 121.165 119.950 -0.401 0.000 2.695 71 F HA 0.239 4.764 4.527 -0.004 0.000 0.303 71 F C 1.201 176.923 175.800 -0.129 0.000 1.091 71 F CA -0.557 57.103 58.000 -0.567 0.000 1.300 71 F CB -0.411 38.274 39.000 -0.525 0.000 1.071 71 F HN 0.233 nan 8.300 nan 0.000 0.578 72 K N 0.947 121.384 120.400 0.061 0.000 3.356 72 K HA -0.172 4.146 4.320 -0.003 0.000 0.270 72 K C -0.201 176.506 176.600 0.179 0.000 0.901 72 K CA -0.058 56.254 56.287 0.042 0.000 0.688 72 K CB -1.472 31.070 32.500 0.071 0.000 1.460 72 K HN -0.044 nan 8.250 nan 0.000 0.458 73 V N 0.452 120.439 119.914 0.122 0.000 2.557 73 V HA 0.054 4.172 4.120 -0.003 0.000 0.301 73 V C 1.133 177.270 176.094 0.070 0.000 1.026 73 V CA 1.269 63.637 62.300 0.114 0.000 1.137 73 V CB 1.021 32.884 31.823 0.067 0.000 0.917 73 V HN 0.563 nan 8.190 nan 0.000 0.484 74 A N 3.696 126.536 122.820 0.034 0.000 2.897 74 A HA 0.390 4.708 4.320 -0.003 0.000 0.230 74 A C -0.125 177.401 177.584 -0.097 0.000 0.896 74 A CA -0.400 51.574 52.037 -0.106 0.000 1.114 74 A CB 0.022 18.948 19.000 -0.123 0.000 1.230 74 A HN 0.721 nan 8.150 nan 0.000 0.481 75 D N 0.055 120.423 120.400 -0.053 0.000 2.650 75 D HA 0.513 5.151 4.640 -0.003 0.000 0.255 75 D C 0.566 176.842 176.300 -0.039 0.000 1.135 75 D CA -0.365 53.614 54.000 -0.036 0.000 1.099 75 D CB 1.520 42.312 40.800 -0.014 0.000 1.273 75 D HN 0.453 nan 8.370 nan 0.000 0.628 76 I N -1.867 118.689 120.570 -0.024 0.000 3.060 76 I HA 0.187 4.355 4.170 -0.003 0.000 0.285 76 I C -1.799 174.310 176.117 -0.013 0.000 1.190 76 I CA -1.269 60.020 61.300 -0.019 0.000 1.363 76 I CB 0.293 38.286 38.000 -0.012 0.000 1.396 76 I HN 0.108 nan 8.210 nan 0.000 0.607 77 P HA -0.143 nan 4.420 nan 0.000 0.215 77 P C 1.131 178.431 177.300 0.000 0.000 1.153 77 P CA 1.595 64.692 63.100 -0.003 0.000 0.853 77 P CB 0.127 31.827 31.700 -0.000 0.000 0.788 78 E N -1.235 118.965 120.200 -0.000 0.000 2.077 78 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 78 E C 1.995 178.596 176.600 0.001 0.000 0.989 78 E CA 1.673 58.074 56.400 0.002 0.000 0.800 78 E CB -1.292 28.408 29.700 0.000 0.000 0.746 78 E HN 0.214 nan 8.360 nan 0.000 0.452 79 T N 0.739 115.291 114.554 -0.003 0.000 2.857 79 T HA -0.062 4.286 4.350 -0.003 0.000 0.266 79 T C 1.470 176.170 174.700 -0.000 0.000 1.048 79 T CA 1.023 63.121 62.100 -0.004 0.000 1.139 79 T CB -0.257 68.606 68.868 -0.008 0.000 0.874 79 T HN 0.067 nan 8.240 nan 0.000 0.455 80 N N 1.367 120.067 118.700 -0.000 0.000 2.104 80 N HA -0.088 4.650 4.740 -0.003 0.000 0.190 80 N C 1.906 177.417 175.510 0.001 0.000 1.024 80 N CA 1.003 54.054 53.050 0.002 0.000 0.853 80 N CB -0.234 38.252 38.487 -0.001 0.000 1.008 80 N HN 0.505 nan 8.380 nan 0.000 0.424 81 E N 0.675 120.879 120.200 0.006 0.000 2.077 81 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 81 E C 1.711 178.316 176.600 0.008 0.000 0.989 81 E CA 0.950 57.358 56.400 0.014 0.000 0.800 81 E CB -0.050 29.662 29.700 0.020 0.000 0.746 81 E HN 0.442 nan 8.360 nan 0.000 0.452 82 K N 0.496 120.899 120.400 0.005 0.000 2.057 82 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 82 K C 2.273 178.871 176.600 -0.002 0.000 1.050 82 K CA 0.904 57.194 56.287 0.005 0.000 0.935 82 K CB -0.131 32.370 32.500 0.003 0.000 0.715 82 K HN 0.100 nan 8.250 nan 0.000 0.439 83 I N 0.912 121.481 120.570 -0.002 0.000 2.179 83 I HA -0.372 3.796 4.170 -0.003 0.000 0.242 83 I C 2.461 178.550 176.117 -0.048 0.000 1.088 83 I CA 1.072 62.379 61.300 0.012 0.000 1.357 83 I CB -0.430 37.598 38.000 0.048 0.000 1.051 83 I HN 0.257 nan 8.210 nan 0.000 0.409 84 C N 0.547 119.775 119.300 -0.119 0.000 2.429 84 C HA -0.133 4.325 4.460 -0.003 0.000 0.277 84 C C 2.907 177.696 174.990 -0.336 0.000 1.262 84 C CA 0.703 59.507 59.018 -0.357 0.000 1.733 84 C CB -1.275 26.327 27.740 -0.231 0.000 2.010 84 C HN 0.416 nan 8.230 nan 0.000 0.483 85 R N 1.149 121.607 120.500 -0.070 0.000 2.080 85 R HA -0.135 4.203 4.340 -0.003 0.000 0.236 85 R C 2.449 178.762 176.300 0.022 0.000 1.137 85 R CA 1.751 57.871 56.100 0.034 0.000 0.943 85 R CB -0.638 29.690 30.300 0.048 0.000 0.846 85 R HN 0.553 nan 8.270 nan 0.000 0.431 86 A N 0.394 123.215 122.820 0.001 0.000 1.940 86 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 86 A C 2.184 179.787 177.584 0.031 0.000 1.176 86 A CA 1.990 54.042 52.037 0.027 0.000 0.631 86 A CB -0.727 18.293 19.000 0.032 0.000 0.814 86 A HN 0.305 nan 8.150 nan 0.000 0.446 87 T N -0.615 113.915 114.554 -0.040 0.000 2.812 87 T HA -0.033 4.315 4.350 -0.003 0.000 0.264 87 T C 1.470 176.141 174.700 -0.049 0.000 1.042 87 T CA 1.386 63.449 62.100 -0.062 0.000 1.140 87 T CB -0.362 68.376 68.868 -0.217 0.000 0.870 87 T HN 0.392 nan 8.240 nan 0.000 0.445 88 F N 1.706 121.666 119.950 0.017 0.000 2.259 88 F HA 0.176 4.701 4.527 -0.004 0.000 0.298 88 F C 2.250 178.056 175.800 0.010 0.000 1.088 88 F CA 0.142 58.142 58.000 -0.001 0.000 1.358 88 F CB -0.595 38.404 39.000 -0.002 0.000 1.040 88 F HN 0.084 nan 8.300 nan 0.000 0.505 89 K N 0.730 121.242 120.400 0.186 0.000 2.152 89 K HA -0.119 4.199 4.320 -0.003 0.000 0.206 89 K C 1.904 178.560 176.600 0.092 0.000 1.048 89 K CA 1.248 57.604 56.287 0.115 0.000 0.933 89 K CB -0.215 32.334 32.500 0.082 0.000 0.721 89 K HN 0.187 nan 8.250 nan 0.000 0.447 90 A N -0.089 122.786 122.820 0.092 0.000 2.238 90 A HA 0.199 4.517 4.320 -0.003 0.000 0.208 90 A C 1.282 178.911 177.584 0.075 0.000 1.177 90 A CA 0.843 52.927 52.037 0.077 0.000 0.804 90 A CB -0.255 18.794 19.000 0.082 0.000 0.823 90 A HN 0.590 nan 8.150 nan 0.000 0.482 91 G N -2.201 106.656 108.800 0.094 0.000 2.179 91 G HA2 0.139 4.097 3.960 -0.003 0.000 0.220 91 G HA3 0.139 4.097 3.960 -0.003 0.000 0.220 91 G C 0.427 175.378 174.900 0.085 0.000 0.990 91 G CA 0.059 45.208 45.100 0.081 0.000 0.646 91 G HN 1.554 nan 8.290 nan 0.000 0.517 92 A N 0.468 123.355 122.820 0.111 0.000 2.540 92 A HA 0.478 4.796 4.320 -0.003 0.000 0.239 92 A C 1.232 178.911 177.584 0.158 0.000 1.061 92 A CA 0.991 53.084 52.037 0.094 0.000 0.758 92 A CB 0.243 19.248 19.000 0.008 0.000 0.991 92 A HN 0.273 nan 8.150 nan 0.000 0.502 93 D N 0.870 121.311 120.400 0.069 0.000 2.234 93 D HA 0.226 4.864 4.640 -0.003 0.000 0.205 93 D C 0.745 177.085 176.300 0.066 0.000 0.962 93 D CA 1.781 55.799 54.000 0.029 0.000 0.855 93 D CB 0.245 41.055 40.800 0.017 0.000 0.951 93 D HN 0.718 nan 8.370 nan 0.000 0.500 94 A N 0.088 123.002 122.820 0.156 0.000 2.609 94 A HA 0.670 4.988 4.320 -0.003 0.000 0.291 94 A C -1.548 176.141 177.584 0.174 0.000 1.096 94 A CA -0.583 51.609 52.037 0.258 0.000 0.684 94 A CB 1.938 21.125 19.000 0.313 0.000 1.282 94 A HN 0.073 nan 8.150 nan 0.000 0.412 95 I N 0.755 121.446 120.570 0.202 0.000 2.686 95 I HA 0.562 4.730 4.170 -0.003 0.000 0.295 95 I C -1.428 174.700 176.117 0.019 0.000 1.114 95 I CA -1.085 60.181 61.300 -0.057 0.000 1.038 95 I CB 1.623 39.505 38.000 -0.196 0.000 1.238 95 I HN 0.619 nan 8.210 nan 0.000 0.420 96 I N 7.279 127.793 120.570 -0.094 0.000 2.331 96 I HA 0.384 4.552 4.170 -0.003 0.000 0.292 96 I C -0.755 175.341 176.117 -0.035 0.000 0.998 96 I CA -0.641 60.638 61.300 -0.034 0.000 1.267 96 I CB 1.547 39.481 38.000 -0.111 0.000 1.386 96 I HN 0.181 nan 8.210 nan 0.000 0.476 97 V N 5.497 125.406 119.914 -0.008 0.000 2.604 97 V HA 0.325 4.443 4.120 -0.003 0.000 0.305 97 V C 0.009 176.090 176.094 -0.022 0.000 1.043 97 V CA -0.851 61.446 62.300 -0.006 0.000 0.888 97 V CB 1.810 33.641 31.823 0.013 0.000 0.995 97 V HN 0.561 nan 8.190 nan 0.000 0.429 98 H N 2.399 121.455 119.070 -0.025 0.000 2.732 98 H HA 0.191 4.745 4.556 -0.004 0.000 0.351 98 H C 1.075 176.350 175.328 -0.089 0.000 1.090 98 H CA 0.950 56.967 56.048 -0.051 0.000 1.431 98 H CB 1.859 31.475 29.762 -0.244 0.000 1.447 98 H HN 0.851 nan 8.280 nan 0.000 0.582 99 G N 2.957 111.866 108.800 0.181 0.000 2.744 99 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.211 99 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.211 99 G C 1.374 176.338 174.900 0.107 0.000 1.146 99 G CA -0.025 45.145 45.100 0.117 0.000 0.787 99 G HN 0.620 nan 8.290 nan 0.000 0.534 100 F N 1.977 122.001 119.950 0.123 0.000 2.269 100 F HA 0.155 4.680 4.527 -0.003 0.000 0.301 100 F C -0.475 175.336 175.800 0.019 0.000 1.082 100 F CA 0.081 58.111 58.000 0.050 0.000 1.360 100 F CB -1.470 37.534 39.000 0.006 0.000 1.041 100 F HN 0.009 nan 8.300 nan 0.000 0.512 101 P HA 0.259 nan 4.420 nan 0.000 0.242 101 P C 0.503 177.777 177.300 -0.043 0.000 1.197 101 P CA 1.132 64.134 63.100 -0.164 0.000 0.765 101 P CB -0.103 31.420 31.700 -0.295 0.000 0.936 102 G N -0.866 107.929 108.800 -0.008 0.000 2.566 102 G HA2 0.027 3.985 3.960 -0.003 0.000 0.599 102 G HA3 0.027 3.985 3.960 -0.003 0.000 0.599 102 G C 0.773 175.681 174.900 0.013 0.000 1.292 102 G CA -0.432 44.681 45.100 0.021 0.000 0.922 102 G HN 0.116 nan 8.290 nan 0.000 0.514 103 A N -0.507 122.326 122.820 0.021 0.000 1.898 103 A HA 0.102 4.420 4.320 -0.003 0.000 0.216 103 A C 2.167 179.758 177.584 0.012 0.000 1.181 103 A CA 2.623 54.672 52.037 0.021 0.000 0.620 103 A CB -0.660 18.355 19.000 0.025 0.000 0.819 103 A HN 1.437 nan 8.150 nan 0.000 0.442 104 D N -0.022 120.383 120.400 0.008 0.000 2.117 104 D HA -0.109 4.529 4.640 -0.003 0.000 0.197 104 D C 1.821 178.121 176.300 0.000 0.000 0.987 104 D CA 1.714 55.717 54.000 0.005 0.000 0.829 104 D CB -0.966 39.836 40.800 0.004 0.000 0.961 104 D HN 0.294 nan 8.370 nan 0.000 0.460 105 S N -0.290 115.405 115.700 -0.008 0.000 2.382 105 S HA -0.073 4.395 4.470 -0.003 0.000 0.228 105 S C 2.221 176.815 174.600 -0.010 0.000 1.027 105 S CA 0.833 59.023 58.200 -0.017 0.000 0.991 105 S CB -0.256 62.918 63.200 -0.043 0.000 0.823 105 S HN 0.201 nan 8.310 nan 0.000 0.469 106 V N 1.678 121.589 119.914 -0.005 0.000 2.307 106 V HA -0.128 3.990 4.120 -0.003 0.000 0.245 106 V C 2.464 178.563 176.094 0.008 0.000 1.045 106 V CA 1.742 64.043 62.300 0.002 0.000 1.024 106 V CB -0.561 31.267 31.823 0.007 0.000 0.651 106 V HN 0.378 nan 8.190 nan 0.000 0.449 107 R N 0.206 120.712 120.500 0.009 0.000 2.096 107 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 107 R C 2.286 178.597 176.300 0.018 0.000 1.127 107 R CA 1.495 57.603 56.100 0.012 0.000 0.968 107 R CB -0.413 29.894 30.300 0.011 0.000 0.861 107 R HN 0.493 nan 8.270 nan 0.000 0.440 108 A N 0.336 123.165 122.820 0.016 0.000 1.908 108 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 108 A C 2.419 180.024 177.584 0.035 0.000 1.181 108 A CA 1.689 53.739 52.037 0.021 0.000 0.627 108 A CB -0.857 18.151 19.000 0.013 0.000 0.818 108 A HN 0.593 nan 8.150 nan 0.000 0.445 109 C N -0.797 118.524 119.300 0.035 0.000 2.446 109 C HA 0.002 4.460 4.460 -0.003 0.000 0.277 109 C C 2.586 177.631 174.990 0.092 0.000 1.275 109 C CA 0.813 59.867 59.018 0.061 0.000 1.727 109 C CB -1.538 26.228 27.740 0.044 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.439 122.693 121.223 0.052 0.000 2.079 110 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 110 L C 2.345 179.240 176.870 0.040 0.000 1.081 110 L CA 1.343 56.205 54.840 0.037 0.000 0.752 110 L CB -0.778 41.286 42.059 0.008 0.000 0.896 110 L HN 0.437 nan 8.230 nan 0.000 0.433 111 N N -0.182 118.544 118.700 0.043 0.000 2.084 111 N HA -0.137 4.601 4.740 -0.003 0.000 0.190 111 N C 1.887 177.431 175.510 0.057 0.000 1.030 111 N CA 1.273 54.345 53.050 0.038 0.000 0.849 111 N CB -0.501 38.005 38.487 0.032 0.000 1.012 111 N HN 0.111 nan 8.380 nan 0.000 0.423 112 V N 1.497 121.472 119.914 0.101 0.000 2.427 112 V HA -0.133 3.985 4.120 -0.003 0.000 0.248 112 V C 2.391 178.589 176.094 0.173 0.000 1.051 112 V CA 1.618 64.013 62.300 0.159 0.000 1.048 112 V CB -0.984 30.969 31.823 0.217 0.000 0.666 112 V HN 0.280 nan 8.190 nan 0.000 0.456 113 A N 0.141 123.069 122.820 0.180 0.000 1.933 113 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 113 A C 2.202 179.720 177.584 -0.110 0.000 1.175 113 A CA 2.110 54.125 52.037 -0.037 0.000 0.628 113 A CB -0.469 18.543 19.000 0.020 0.000 0.814 113 A HN 0.563 nan 8.150 nan 0.000 0.444 114 E N 0.233 120.410 120.200 -0.039 0.000 2.051 114 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 114 E C 1.957 178.530 176.600 -0.045 0.000 0.991 114 E CA 1.783 58.155 56.400 -0.045 0.000 0.799 114 E CB -0.333 29.355 29.700 -0.020 0.000 0.748 114 E HN 0.705 nan 8.360 nan 0.000 0.449 115 E N -0.576 119.613 120.200 -0.018 0.000 2.058 115 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 115 E C 1.640 178.222 176.600 -0.031 0.000 0.997 115 E CA 1.658 58.052 56.400 -0.009 0.000 0.801 115 E CB -0.092 29.622 29.700 0.022 0.000 0.746 115 E HN 0.358 nan 8.360 nan 0.000 0.450 116 M N -0.836 118.727 119.600 -0.062 0.000 2.428 116 M HA 0.216 4.694 4.480 -0.003 0.000 0.239 116 M C 0.830 177.025 176.300 -0.175 0.000 1.121 116 M CA 0.519 55.760 55.300 -0.097 0.000 1.019 116 M CB 1.255 33.815 32.600 -0.068 0.000 1.485 116 M HN 0.276 nan 8.290 nan 0.000 0.484 117 G N 2.392 111.085 108.800 -0.178 0.000 2.272 117 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.280 117 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.280 117 G C -0.100 174.642 174.900 -0.263 0.000 1.067 117 G CA 0.012 45.006 45.100 -0.177 0.000 0.902 117 G HN 0.364 nan 8.290 nan 0.000 0.500 118 R N -0.884 119.362 120.500 -0.424 0.000 3.084 118 R HA 0.786 5.124 4.340 -0.003 0.000 0.234 118 R C -0.293 175.799 176.300 -0.347 0.000 1.433 118 R CA -0.841 54.938 56.100 -0.536 0.000 1.053 118 R CB 0.641 30.180 30.300 -1.268 0.000 1.449 118 R HN 0.261 nan 8.270 nan 0.000 0.505 119 E N 0.623 120.698 120.200 -0.208 0.000 2.288 119 E HA 0.415 4.763 4.350 -0.003 0.000 0.268 119 E C -0.873 175.806 176.600 0.132 0.000 0.885 119 E CA -0.918 55.456 56.400 -0.043 0.000 0.767 119 E CB 2.731 32.424 29.700 -0.012 0.000 1.220 119 E HN 0.127 nan 8.360 nan 0.000 0.427 120 V N 2.860 122.809 119.914 0.058 0.000 2.435 120 V HA 0.409 4.527 4.120 -0.003 0.000 0.290 120 V C -0.524 175.558 176.094 -0.020 0.000 1.030 120 V CA -0.562 61.800 62.300 0.103 0.000 0.881 120 V CB 0.673 32.521 31.823 0.043 0.000 0.983 120 V HN 0.493 nan 8.190 nan 0.000 0.445 121 F N 4.402 124.322 119.950 -0.051 0.000 2.436 121 F HA 0.550 5.075 4.527 -0.004 0.000 0.340 121 F C -0.112 175.620 175.800 -0.115 0.000 1.113 121 F CA -0.607 57.342 58.000 -0.085 0.000 1.022 121 F CB 1.776 40.760 39.000 -0.026 0.000 1.128 121 F HN 0.301 nan 8.300 nan 0.000 0.466 122 L N 5.553 126.729 121.223 -0.078 0.000 2.264 122 L HA 0.461 4.799 4.340 -0.003 0.000 0.289 122 L C -0.988 175.932 176.870 0.083 0.000 1.044 122 L CA -0.659 54.158 54.840 -0.039 0.000 0.807 122 L CB 0.817 42.789 42.059 -0.144 0.000 1.192 122 L HN 0.510 nan 8.230 nan 0.000 0.425 123 L N 5.077 126.343 121.223 0.073 0.000 2.315 123 L HA 0.367 4.705 4.340 -0.003 0.000 0.283 123 L C 1.079 178.052 176.870 0.172 0.000 1.089 123 L CA 0.902 55.793 54.840 0.084 0.000 0.833 123 L CB 0.872 42.880 42.059 -0.084 0.000 1.170 123 L HN 0.921 nan 8.230 nan 0.000 0.442 124 T N 0.733 115.402 114.554 0.193 0.000 3.056 124 T HA 0.241 4.589 4.350 -0.003 0.000 0.241 124 T C 0.500 175.308 174.700 0.180 0.000 1.006 124 T CA 0.050 62.270 62.100 0.201 0.000 1.115 124 T CB 0.070 69.051 68.868 0.188 0.000 0.939 124 T HN 0.553 nan 8.240 nan 0.000 0.462 125 E N -0.146 120.144 120.200 0.150 0.000 2.340 125 E HA 0.577 4.925 4.350 -0.003 0.000 0.273 125 E C -1.359 175.324 176.600 0.137 0.000 0.891 125 E CA -0.806 55.670 56.400 0.127 0.000 0.757 125 E CB 2.099 31.840 29.700 0.068 0.000 1.231 125 E HN 0.242 nan 8.360 nan 0.000 0.439 126 M N 1.360 121.052 119.600 0.154 0.000 2.613 126 M HA 0.231 4.709 4.480 -0.003 0.000 0.301 126 M C 1.033 177.413 176.300 0.134 0.000 1.205 126 M CA -0.394 55.026 55.300 0.200 0.000 0.950 126 M CB 1.666 34.492 32.600 0.378 0.000 1.585 126 M HN 0.674 nan 8.290 nan 0.000 0.490 127 S N -1.425 114.395 115.700 0.199 0.000 2.503 127 S HA 0.041 4.509 4.470 -0.003 0.000 0.215 127 S C 0.550 175.220 174.600 0.115 0.000 1.003 127 S CA -0.255 58.018 58.200 0.121 0.000 0.910 127 S CB -0.357 62.909 63.200 0.109 0.000 0.790 127 S HN 0.771 nan 8.310 nan 0.000 0.514 128 H N 0.947 120.036 119.070 0.033 0.000 2.508 128 H HA 0.452 5.005 4.556 -0.004 0.000 0.358 128 H C -2.387 172.947 175.328 0.011 0.000 1.212 128 H CA -1.856 54.206 56.048 0.024 0.000 1.356 128 H CB -0.329 29.453 29.762 0.034 0.000 1.525 128 H HN -0.090 nan 8.280 nan 0.000 0.578 129 P HA -0.089 nan 4.420 nan 0.000 0.215 129 P C 1.761 178.926 177.300 -0.226 0.000 1.153 129 P CA 2.240 65.271 63.100 -0.116 0.000 0.853 129 P CB -0.401 31.281 31.700 -0.029 0.000 0.788 130 G N 0.102 108.771 108.800 -0.218 0.000 2.479 130 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.220 130 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.220 130 G C 1.588 176.277 174.900 -0.352 0.000 1.115 130 G CA 0.770 45.757 45.100 -0.188 0.000 0.757 130 G HN 0.347 nan 8.290 nan 0.000 0.560 131 A N 0.750 123.136 122.820 -0.723 0.000 2.076 131 A HA -0.036 4.282 4.320 -0.003 0.000 0.220 131 A C 2.085 179.537 177.584 -0.220 0.000 1.160 131 A CA 1.664 53.445 52.037 -0.428 0.000 0.653 131 A CB -0.268 18.487 19.000 -0.408 0.000 0.801 131 A HN 0.505 nan 8.150 nan 0.000 0.455 132 E N -0.752 119.311 120.200 -0.228 0.000 2.347 132 E HA -0.067 4.281 4.350 -0.003 0.000 0.196 132 E C 1.830 178.291 176.600 -0.231 0.000 1.008 132 E CA 0.699 56.991 56.400 -0.179 0.000 0.852 132 E CB -0.197 29.412 29.700 -0.152 0.000 0.783 132 E HN 0.709 nan 8.360 nan 0.000 0.505 133 M N -0.666 118.732 119.600 -0.337 0.000 2.123 133 M HA -0.079 4.399 4.480 -0.003 0.000 0.263 133 M C 1.080 176.899 176.300 -0.802 0.000 1.069 133 M CA 1.681 56.588 55.300 -0.655 0.000 1.133 133 M CB 0.099 32.162 32.600 -0.896 0.000 1.356 133 M HN 0.121 nan 8.290 nan 0.000 0.415 134 F N -1.949 117.947 119.950 -0.090 0.000 2.671 134 F HA 0.265 4.791 4.527 -0.001 0.000 0.303 134 F C 1.744 177.491 175.800 -0.088 0.000 0.935 134 F CA -0.321 57.622 58.000 -0.095 0.000 1.136 134 F CB -0.209 38.708 39.000 -0.140 0.000 0.929 134 F HN -0.125 nan 8.300 nan 0.000 0.659 135 I N 0.425 121.038 120.570 0.073 0.000 2.286 135 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 135 I C 2.539 178.686 176.117 0.051 0.000 1.104 135 I CA 1.423 62.758 61.300 0.057 0.000 1.397 135 I CB -0.330 37.711 38.000 0.067 0.000 1.072 135 I HN 0.222 nan 8.210 nan 0.000 0.417 136 Q N 1.180 120.983 119.800 0.005 0.000 2.084 136 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 136 Q C 2.217 178.221 176.000 0.008 0.000 0.978 136 Q CA 1.890 57.690 55.803 -0.004 0.000 0.844 136 Q CB -0.305 28.409 28.738 -0.042 0.000 0.898 136 Q HN 0.537 nan 8.270 nan 0.000 0.426 137 G N -0.189 108.617 108.800 0.010 0.000 2.448 137 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.219 137 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.219 137 G C 1.208 176.132 174.900 0.040 0.000 1.127 137 G CA 0.760 45.872 45.100 0.020 0.000 0.766 137 G HN 0.476 nan 8.290 nan 0.000 0.552 138 A N 0.054 122.910 122.820 0.060 0.000 2.303 138 A HA 0.698 5.016 4.320 -0.003 0.000 0.217 138 A C 2.480 180.113 177.584 0.082 0.000 1.205 138 A CA 1.207 53.290 52.037 0.076 0.000 0.875 138 A CB -0.109 18.951 19.000 0.100 0.000 0.910 138 A HN 0.499 nan 8.150 nan 0.000 0.501 139 A N 0.853 123.717 122.820 0.072 0.000 1.883 139 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 139 A C 1.692 179.312 177.584 0.060 0.000 1.186 139 A CA 1.996 54.080 52.037 0.078 0.000 0.624 139 A CB -0.510 18.525 19.000 0.059 0.000 0.822 139 A HN 0.396 nan 8.150 nan 0.000 0.444 140 D N -0.762 119.658 120.400 0.033 0.000 2.117 140 D HA -0.153 4.485 4.640 -0.003 0.000 0.197 140 D C 1.905 178.223 176.300 0.031 0.000 0.987 140 D CA 1.540 55.550 54.000 0.017 0.000 0.829 140 D CB -0.343 40.458 40.800 0.001 0.000 0.961 140 D HN 0.730 nan 8.370 nan 0.000 0.460 141 E N 0.058 120.284 120.200 0.044 0.000 2.106 141 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 141 E C 2.227 178.871 176.600 0.072 0.000 0.984 141 E CA 0.409 56.839 56.400 0.051 0.000 0.806 141 E CB -0.029 29.701 29.700 0.050 0.000 0.750 141 E HN 0.236 nan 8.360 nan 0.000 0.458 142 I N 0.903 121.529 120.570 0.094 0.000 2.226 142 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 142 I C 2.546 178.747 176.117 0.139 0.000 1.100 142 I CA 1.068 62.443 61.300 0.124 0.000 1.374 142 I CB -0.313 37.783 38.000 0.160 0.000 1.057 142 I HN 0.183 nan 8.210 nan 0.000 0.413 143 A N 0.677 123.569 122.820 0.120 0.000 1.877 143 A HA -0.244 4.074 4.320 -0.003 0.000 0.216 143 A C 2.427 180.068 177.584 0.095 0.000 1.186 143 A CA 1.764 53.871 52.037 0.118 0.000 0.620 143 A CB -0.637 18.367 19.000 0.006 0.000 0.822 143 A HN 0.344 nan 8.150 nan 0.000 0.443 144 R N -0.786 119.747 120.500 0.054 0.000 2.096 144 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 144 R C 2.250 178.592 176.300 0.070 0.000 1.127 144 R CA 1.740 57.867 56.100 0.045 0.000 0.968 144 R CB -0.343 29.974 30.300 0.028 0.000 0.861 144 R HN 0.629 nan 8.270 nan 0.000 0.440 145 M N -0.163 119.486 119.600 0.081 0.000 2.108 145 M HA -0.112 4.366 4.480 -0.003 0.000 0.261 145 M C 1.943 178.302 176.300 0.099 0.000 1.066 145 M CA 2.319 57.667 55.300 0.079 0.000 1.107 145 M CB -0.428 32.219 32.600 0.077 0.000 1.356 145 M HN 0.316 nan 8.290 nan 0.000 0.406 146 G N -0.287 108.605 108.800 0.153 0.000 2.418 146 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.217 146 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.217 146 G C 1.332 176.357 174.900 0.207 0.000 1.158 146 G CA 1.075 46.288 45.100 0.188 0.000 0.771 146 G HN 0.416 nan 8.290 nan 0.000 0.545 147 V N 1.359 121.402 119.914 0.214 0.000 2.343 147 V HA -0.131 3.987 4.120 -0.003 0.000 0.247 147 V C 2.448 178.599 176.094 0.095 0.000 1.051 147 V CA 2.086 64.483 62.300 0.162 0.000 1.036 147 V CB -0.384 31.482 31.823 0.072 0.000 0.654 147 V HN 0.265 nan 8.190 nan 0.000 0.451 148 D N -0.057 120.387 120.400 0.073 0.000 2.264 148 D HA -0.059 4.579 4.640 -0.003 0.000 0.208 148 D C 1.707 178.032 176.300 0.043 0.000 0.966 148 D CA 1.000 55.029 54.000 0.049 0.000 0.864 148 D CB -0.023 40.802 40.800 0.041 0.000 0.933 148 D HN 0.369 nan 8.370 nan 0.000 0.499 149 L N -0.956 120.296 121.223 0.049 0.000 2.607 149 L HA 0.242 4.580 4.340 -0.003 0.000 0.228 149 L C 1.310 178.194 176.870 0.023 0.000 1.123 149 L CA 0.138 54.997 54.840 0.032 0.000 0.890 149 L CB 0.255 42.330 42.059 0.027 0.000 1.103 149 L HN 0.060 nan 8.230 nan 0.000 0.468 150 G N 0.352 109.174 108.800 0.037 0.000 2.136 150 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.242 150 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.242 150 G C 0.268 175.172 174.900 0.007 0.000 0.989 150 G CA 0.042 45.158 45.100 0.026 0.000 0.682 150 G HN 0.094 nan 8.290 nan 0.000 0.522 151 V N 0.011 119.926 119.914 0.002 0.000 2.673 151 V HA 0.226 4.344 4.120 -0.003 0.000 0.303 151 V C 1.432 177.482 176.094 -0.072 0.000 1.046 151 V CA 1.424 63.650 62.300 -0.124 0.000 1.126 151 V CB 1.369 33.030 31.823 -0.271 0.000 0.934 151 V HN 0.450 nan 8.190 nan 0.000 0.487 152 K N 2.335 122.636 120.400 -0.165 0.000 2.380 152 K HA 0.270 4.588 4.320 -0.003 0.000 0.198 152 K C 0.023 176.578 176.600 -0.075 0.000 1.070 152 K CA -0.001 56.271 56.287 -0.025 0.000 1.040 152 K CB 0.444 32.910 32.500 -0.057 0.000 0.903 152 K HN 0.610 nan 8.250 nan 0.000 0.549 153 N N 0.509 118.932 118.700 -0.462 0.000 2.346 153 N HA 0.289 5.027 4.740 -0.003 0.000 0.289 153 N C -1.437 173.686 175.510 -0.644 0.000 1.027 153 N CA -0.373 52.323 53.050 -0.590 0.000 0.864 153 N CB 1.574 39.191 38.487 -1.450 0.000 1.370 153 N HN -0.082 nan 8.380 nan 0.000 0.481 154 Y N -0.347 119.949 120.300 -0.007 0.000 2.576 154 Y HA 0.538 5.086 4.550 -0.003 0.000 0.346 154 Y C -0.176 175.843 175.900 0.199 0.000 1.018 154 Y CA -0.960 57.200 58.100 0.100 0.000 1.050 154 Y CB 1.998 40.486 38.460 0.045 0.000 1.280 154 Y HN 0.082 nan 8.280 nan 0.000 0.474 155 V N 1.595 121.693 119.914 0.306 0.000 2.531 155 V HA 0.898 5.016 4.120 -0.003 0.000 0.301 155 V C -0.105 176.080 176.094 0.150 0.000 1.034 155 V CA -0.545 61.872 62.300 0.195 0.000 0.865 155 V CB 1.393 33.295 31.823 0.132 0.000 0.995 155 V HN 0.938 nan 8.190 nan 0.000 0.424 156 G N 4.427 113.290 108.800 0.105 0.000 2.680 156 G HA2 0.813 4.771 3.960 -0.003 0.000 0.290 156 G HA3 0.813 4.771 3.960 -0.003 0.000 0.290 156 G C -3.321 171.614 174.900 0.059 0.000 1.355 156 G CA -1.566 43.581 45.100 0.078 0.000 0.903 156 G HN 0.476 nan 8.290 nan 0.000 0.474 157 P HA 0.208 nan 4.420 nan 0.000 0.293 157 P C 0.645 177.968 177.300 0.038 0.000 1.300 157 P CA -0.150 62.978 63.100 0.046 0.000 0.792 157 P CB 2.126 33.850 31.700 0.040 0.000 0.925 158 S N 3.009 118.735 115.700 0.043 0.000 2.399 158 S HA -0.117 4.351 4.470 -0.003 0.000 0.231 158 S C 1.635 176.258 174.600 0.039 0.000 1.022 158 S CA 2.155 60.382 58.200 0.045 0.000 0.983 158 S CB -1.005 62.216 63.200 0.036 0.000 0.803 158 S HN 0.621 nan 8.310 nan 0.000 0.480 159 T N -0.547 114.026 114.554 0.031 0.000 3.007 159 T HA 0.100 4.448 4.350 -0.003 0.000 0.270 159 T C 0.836 175.542 174.700 0.011 0.000 1.107 159 T CA 0.414 62.527 62.100 0.021 0.000 1.118 159 T CB -0.277 68.603 68.868 0.021 0.000 0.889 159 T HN 0.345 nan 8.240 nan 0.000 0.506 160 R N 1.205 121.708 120.500 0.005 0.000 2.547 160 R HA 0.289 4.627 4.340 -0.003 0.000 0.280 160 R C -2.458 173.822 176.300 -0.033 0.000 1.630 160 R CA -1.875 54.216 56.100 -0.016 0.000 1.470 160 R CB 1.391 31.673 30.300 -0.030 0.000 1.178 160 R HN 0.150 nan 8.270 nan 0.000 0.591 161 P HA -0.253 nan 4.420 nan 0.000 0.216 161 P C 1.198 178.365 177.300 -0.221 0.000 1.150 161 P CA 1.288 64.389 63.100 0.002 0.000 0.843 161 P CB 0.344 32.126 31.700 0.136 0.000 0.787 162 E N -0.183 119.926 120.200 -0.152 0.000 2.150 162 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 162 E C 1.843 178.309 176.600 -0.222 0.000 0.985 162 E CA 1.134 57.413 56.400 -0.201 0.000 0.814 162 E CB -0.908 28.730 29.700 -0.102 0.000 0.752 162 E HN 0.179 nan 8.360 nan 0.000 0.466 163 R N 0.373 120.779 120.500 -0.158 0.000 2.075 163 R HA 0.028 4.366 4.340 -0.003 0.000 0.232 163 R C 2.484 178.682 176.300 -0.171 0.000 1.126 163 R CA 0.584 56.606 56.100 -0.131 0.000 0.963 163 R CB -1.064 29.192 30.300 -0.075 0.000 0.858 163 R HN 0.221 nan 8.270 nan 0.000 0.435 164 L N 1.043 122.145 121.223 -0.201 0.000 2.079 164 L HA -0.132 4.206 4.340 -0.003 0.000 0.210 164 L C 2.445 179.065 176.870 -0.415 0.000 1.081 164 L CA 1.753 56.466 54.840 -0.212 0.000 0.752 164 L CB -0.797 41.199 42.059 -0.106 0.000 0.896 164 L HN 0.119 nan 8.230 nan 0.000 0.433 165 S N -1.089 114.123 115.700 -0.814 0.000 2.368 165 S HA -0.243 4.225 4.470 -0.003 0.000 0.225 165 S C 2.263 176.647 174.600 -0.360 0.000 1.030 165 S CA 1.341 58.984 58.200 -0.927 0.000 0.999 165 S CB -0.270 62.312 63.200 -1.030 0.000 0.844 165 S HN 0.453 nan 8.310 nan 0.000 0.459 166 R N 1.162 121.503 120.500 -0.264 0.000 2.075 166 R HA 0.153 4.491 4.340 -0.003 0.000 0.232 166 R C 2.283 178.507 176.300 -0.128 0.000 1.126 166 R CA 1.520 57.528 56.100 -0.153 0.000 0.963 166 R CB -1.153 29.076 30.300 -0.118 0.000 0.858 166 R HN 0.506 nan 8.270 nan 0.000 0.435 167 L N 0.266 121.409 121.223 -0.133 0.000 2.013 167 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 167 L C 2.519 179.303 176.870 -0.142 0.000 1.073 167 L CA 2.004 56.770 54.840 -0.123 0.000 0.753 167 L CB -0.379 41.624 42.059 -0.093 0.000 0.890 167 L HN 0.223 nan 8.230 nan 0.000 0.432 168 R N 0.569 121.004 120.500 -0.109 0.000 2.091 168 R HA -0.262 4.076 4.340 -0.003 0.000 0.238 168 R C 2.072 178.333 176.300 -0.064 0.000 1.136 168 R CA 2.178 58.241 56.100 -0.062 0.000 0.959 168 R CB -0.569 29.754 30.300 0.038 0.000 0.856 168 R HN 0.490 nan 8.270 nan 0.000 0.437 169 E N -0.218 119.944 120.200 -0.063 0.000 2.085 169 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 169 E C 1.919 178.479 176.600 -0.066 0.000 0.994 169 E CA 1.891 58.261 56.400 -0.050 0.000 0.801 169 E CB -0.205 29.467 29.700 -0.048 0.000 0.743 169 E HN 0.506 nan 8.360 nan 0.000 0.453 170 I N 1.337 121.851 120.570 -0.094 0.000 2.252 170 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 170 I C 2.554 178.588 176.117 -0.138 0.000 1.102 170 I CA 1.191 62.431 61.300 -0.101 0.000 1.385 170 I CB -0.305 37.631 38.000 -0.107 0.000 1.064 170 I HN 0.349 nan 8.210 nan 0.000 0.414 171 I N -1.489 118.948 120.570 -0.222 0.000 3.226 171 I HA 0.360 4.528 4.170 -0.003 0.000 0.277 171 I C 1.103 177.141 176.117 -0.133 0.000 1.243 171 I CA 0.386 61.506 61.300 -0.300 0.000 1.459 171 I CB -0.639 36.950 38.000 -0.686 0.000 1.093 171 I HN 0.237 nan 8.210 nan 0.000 0.453 172 G N 1.724 110.474 108.800 -0.083 0.000 2.796 172 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.571 172 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.571 172 G C 0.023 174.921 174.900 -0.004 0.000 1.370 172 G CA 0.010 45.093 45.100 -0.029 0.000 0.856 172 G HN 0.280 nan 8.290 nan 0.000 0.538 173 Q N -0.340 119.469 119.800 0.015 0.000 2.389 173 Q HA 0.036 4.374 4.340 -0.003 0.000 0.204 173 Q C 1.672 177.701 176.000 0.048 0.000 0.944 173 Q CA 1.471 57.293 55.803 0.031 0.000 0.908 173 Q CB 0.131 28.886 28.738 0.028 0.000 1.002 173 Q HN 0.674 nan 8.270 nan 0.000 0.493 174 D N 0.195 120.623 120.400 0.048 0.000 2.333 174 D HA 0.038 4.676 4.640 -0.003 0.000 0.208 174 D C 0.189 176.548 176.300 0.098 0.000 0.984 174 D CA 0.207 54.245 54.000 0.063 0.000 0.873 174 D CB 0.445 41.272 40.800 0.046 0.000 0.935 174 D HN -0.036 nan 8.370 nan 0.000 0.521 175 S N 0.442 116.205 115.700 0.104 0.000 2.592 175 S HA 0.190 4.658 4.470 -0.003 0.000 0.271 175 S C -0.223 174.518 174.600 0.235 0.000 1.326 175 S CA -0.501 57.805 58.200 0.177 0.000 1.024 175 S CB 0.835 64.126 63.200 0.151 0.000 0.921 175 S HN 0.061 nan 8.310 nan 0.000 0.527 176 F N 2.978 122.988 119.950 0.099 0.000 2.410 176 F HA 0.605 5.131 4.527 -0.002 0.000 0.349 176 F C -0.721 175.182 175.800 0.172 0.000 1.117 176 F CA -1.070 56.986 58.000 0.093 0.000 1.104 176 F CB 0.740 39.755 39.000 0.024 0.000 1.122 176 F HN 0.320 nan 8.300 nan 0.000 0.483 177 L N 8.844 129.901 121.223 -0.277 0.000 2.372 177 L HA 0.590 4.928 4.340 -0.003 0.000 0.274 177 L C -1.032 175.675 176.870 -0.271 0.000 0.988 177 L CA -0.696 54.071 54.840 -0.121 0.000 0.833 177 L CB 1.223 43.268 42.059 -0.024 0.000 1.236 177 L HN 0.572 nan 8.230 nan 0.000 0.410 178 I N 0.967 121.483 120.570 -0.090 0.000 2.648 178 I HA 0.837 5.005 4.170 -0.003 0.000 0.304 178 I C -0.551 175.566 176.117 0.000 0.000 1.009 178 I CA -0.539 60.713 61.300 -0.081 0.000 1.114 178 I CB 2.183 40.158 38.000 -0.041 0.000 1.293 178 I HN 0.607 nan 8.210 nan 0.000 0.449 179 S N 5.547 121.243 115.700 -0.007 0.000 2.776 179 S HA 0.623 5.091 4.470 -0.003 0.000 0.284 179 S C -2.844 171.766 174.600 0.016 0.000 1.160 179 S CA -1.002 57.209 58.200 0.019 0.000 1.051 179 S CB 1.595 64.813 63.200 0.030 0.000 1.037 179 S HN 0.654 nan 8.310 nan 0.000 0.485 180 P HA 0.631 nan 4.420 nan 0.000 0.283 180 P C 0.617 177.938 177.300 0.034 0.000 1.278 180 P CA 0.117 63.231 63.100 0.024 0.000 0.834 180 P CB 1.262 32.977 31.700 0.025 0.000 1.150 181 G N -1.088 107.730 108.800 0.030 0.000 2.184 181 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.206 181 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.206 181 G C 0.252 175.163 174.900 0.018 0.000 0.995 181 G CA 0.051 45.170 45.100 0.032 0.000 0.651 181 G HN 0.805 nan 8.290 nan 0.000 0.511 182 A N 0.057 122.883 122.820 0.011 0.000 2.401 182 A HA 0.821 5.139 4.320 -0.003 0.000 0.259 182 A C 1.724 179.300 177.584 -0.014 0.000 1.103 182 A CA 1.883 53.921 52.037 0.000 0.000 0.789 182 A CB 0.381 19.381 19.000 -0.001 0.000 1.035 182 A HN 2.389 nan 8.150 nan 0.000 0.491 183 G N 1.464 110.252 108.800 -0.019 0.000 2.972 183 G HA2 0.023 3.981 3.960 -0.003 0.000 0.265 183 G HA3 0.023 3.981 3.960 -0.003 0.000 0.265 183 G C 1.515 176.396 174.900 -0.032 0.000 1.506 183 G CA 1.317 46.397 45.100 -0.033 0.000 1.016 183 G HN 1.984 nan 8.290 nan 0.000 0.563 184 A N -0.155 122.638 122.820 -0.045 0.000 1.892 184 A HA -0.080 4.238 4.320 -0.003 0.000 0.218 184 A C 2.245 179.819 177.584 -0.016 0.000 1.188 184 A CA 2.704 54.716 52.037 -0.041 0.000 0.631 184 A CB -0.673 18.291 19.000 -0.059 0.000 0.822 184 A HN 0.821 nan 8.150 nan 0.000 0.447 185 Q N -2.048 117.750 119.800 -0.004 0.000 2.472 185 Q HA 0.262 4.600 4.340 -0.003 0.000 0.208 185 Q C 1.212 177.218 176.000 0.010 0.000 0.958 185 Q CA 0.476 56.286 55.803 0.013 0.000 0.932 185 Q CB 0.125 28.881 28.738 0.030 0.000 1.007 185 Q HN 0.939 nan 8.270 nan 0.000 0.508 186 G N 0.002 108.803 108.800 0.002 0.000 2.201 186 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.212 186 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.212 186 G C 0.376 175.279 174.900 0.004 0.000 0.994 186 G CA -0.512 44.589 45.100 0.001 0.000 0.644 186 G HN 0.511 nan 8.290 nan 0.000 0.508 187 G N 0.082 108.887 108.800 0.009 0.000 2.491 187 G HA2 0.440 4.398 3.960 -0.003 0.000 0.242 187 G HA3 0.440 4.398 3.960 -0.003 0.000 0.242 187 G C -0.481 174.423 174.900 0.007 0.000 1.266 187 G CA 0.659 45.767 45.100 0.014 0.000 0.844 187 G HN 0.397 nan 8.290 nan 0.000 0.571 188 D N 1.648 122.054 120.400 0.011 0.000 2.274 188 D HA 0.392 5.030 4.640 -0.003 0.000 0.239 188 D C -1.334 174.966 176.300 -0.000 0.000 1.104 188 D CA -1.882 52.119 54.000 0.001 0.000 0.840 188 D CB 2.048 42.849 40.800 0.001 0.000 1.100 188 D HN 0.009 nan 8.370 nan 0.000 0.477 189 P HA -0.078 nan 4.420 nan 0.000 0.215 189 P C 1.370 178.659 177.300 -0.019 0.000 1.157 189 P CA 1.261 64.353 63.100 -0.013 0.000 0.874 189 P CB 0.102 31.789 31.700 -0.021 0.000 0.790 190 G N 0.189 108.974 108.800 -0.025 0.000 2.491 190 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.218 190 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.218 190 G C 1.441 176.310 174.900 -0.053 0.000 1.180 190 G CA 0.934 46.012 45.100 -0.038 0.000 0.774 190 G HN 0.305 nan 8.290 nan 0.000 0.562 191 E N -0.271 119.909 120.200 -0.033 0.000 2.110 191 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 191 E C 2.754 179.340 176.600 -0.023 0.000 0.988 191 E CA 1.298 57.678 56.400 -0.033 0.000 0.804 191 E CB -0.256 29.458 29.700 0.022 0.000 0.745 191 E HN 0.340 nan 8.360 nan 0.000 0.458 192 T N 1.603 116.168 114.554 0.019 0.000 2.788 192 T HA -0.101 4.247 4.350 -0.003 0.000 0.268 192 T C 1.759 176.467 174.700 0.014 0.000 1.044 192 T CA 0.801 62.939 62.100 0.064 0.000 1.139 192 T CB -0.081 68.813 68.868 0.044 0.000 0.867 192 T HN 0.113 nan 8.240 nan 0.000 0.454 193 L N 0.505 121.697 121.223 -0.052 0.000 2.610 193 L HA 0.117 4.455 4.340 -0.003 0.000 0.232 193 L C 2.499 179.268 176.870 -0.168 0.000 1.149 193 L CA 0.383 55.177 54.840 -0.077 0.000 0.872 193 L CB -0.347 41.678 42.059 -0.056 0.000 0.992 193 L HN 0.176 nan 8.230 nan 0.000 0.447 194 R N -0.447 119.853 120.500 -0.333 0.000 2.115 194 R HA -0.101 4.237 4.340 -0.003 0.000 0.230 194 R C 1.461 177.349 176.300 -0.686 0.000 1.111 194 R CA 1.401 57.127 56.100 -0.623 0.000 0.976 194 R CB -0.061 29.639 30.300 -1.000 0.000 0.870 194 R HN 0.288 nan 8.270 nan 0.000 0.445 195 F N -0.745 119.193 119.950 -0.021 0.000 2.619 195 F HA 0.369 4.892 4.527 -0.007 0.000 0.281 195 F C 0.999 176.776 175.800 -0.039 0.000 1.065 195 F CA -0.542 57.442 58.000 -0.027 0.000 1.304 195 F CB -0.247 38.737 39.000 -0.026 0.000 1.059 195 F HN -0.155 nan 8.300 nan 0.000 0.648 196 A N 0.571 123.457 122.820 0.110 0.000 2.293 196 A HA 0.312 4.630 4.320 -0.003 0.000 0.302 196 A C 0.742 178.295 177.584 -0.050 0.000 1.119 196 A CA -0.326 51.719 52.037 0.013 0.000 0.823 196 A CB 0.228 19.234 19.000 0.009 0.000 1.097 196 A HN 0.250 nan 8.150 nan 0.000 0.491 197 D N 0.243 120.557 120.400 -0.143 0.000 2.249 197 D HA 0.227 4.865 4.640 -0.003 0.000 0.205 197 D C 0.613 176.856 176.300 -0.096 0.000 0.962 197 D CA 1.667 55.587 54.000 -0.133 0.000 0.860 197 D CB 0.288 40.940 40.800 -0.247 0.000 0.955 197 D HN 0.649 nan 8.370 nan 0.000 0.505 198 A N 0.135 122.868 122.820 -0.145 0.000 2.549 198 A HA 0.662 4.980 4.320 -0.003 0.000 0.297 198 A C -1.308 176.252 177.584 -0.040 0.000 1.061 198 A CA -0.550 51.458 52.037 -0.049 0.000 0.690 198 A CB 1.928 20.932 19.000 0.006 0.000 1.287 198 A HN 0.035 nan 8.150 nan 0.000 0.402 199 A N 1.592 124.406 122.820 -0.011 0.000 2.292 199 A HA 0.709 5.027 4.320 -0.003 0.000 0.319 199 A C -0.380 177.203 177.584 -0.000 0.000 1.206 199 A CA -0.374 51.660 52.037 -0.005 0.000 0.835 199 A CB 0.075 19.073 19.000 -0.003 0.000 1.164 199 A HN 0.733 nan 8.150 nan 0.000 0.505 200 I N 2.433 123.002 120.570 -0.002 0.000 2.395 200 I HA 0.369 4.537 4.170 -0.003 0.000 0.289 200 I C -0.630 175.490 176.117 0.006 0.000 1.023 200 I CA -0.265 61.036 61.300 0.001 0.000 1.350 200 I CB 1.478 39.473 38.000 -0.008 0.000 1.409 200 I HN 0.287 nan 8.210 nan 0.000 0.507 201 V N 5.670 125.592 119.914 0.013 0.000 2.577 201 V HA 0.532 4.650 4.120 -0.003 0.000 0.303 201 V C 0.475 176.586 176.094 0.029 0.000 1.042 201 V CA -0.342 61.960 62.300 0.004 0.000 0.872 201 V CB 1.365 33.179 31.823 -0.014 0.000 0.998 201 V HN 0.969 nan 8.190 nan 0.000 0.423 202 G N 3.113 111.916 108.800 0.006 0.000 2.601 202 G HA2 0.129 4.087 3.960 -0.003 0.000 0.214 202 G HA3 0.129 4.087 3.960 -0.003 0.000 0.214 202 G C 1.066 175.724 174.900 -0.402 0.000 2.067 202 G CA -0.125 45.005 45.100 0.050 0.000 0.774 202 G HN 0.541 nan 8.290 nan 0.000 0.729 203 R N 0.538 120.642 120.500 -0.659 0.000 2.103 203 R HA -0.060 4.278 4.340 -0.003 0.000 0.242 203 R C 2.839 178.843 176.300 -0.494 0.000 1.142 203 R CA 1.597 57.137 56.100 -0.933 0.000 0.960 203 R CB -0.429 29.581 30.300 -0.484 0.000 0.858 203 R HN 0.296 nan 8.270 nan 0.000 0.439 204 S N 0.282 115.820 115.700 -0.270 0.000 2.440 204 S HA -0.101 4.367 4.470 -0.003 0.000 0.240 204 S C 1.733 176.250 174.600 -0.138 0.000 1.014 204 S CA 1.020 59.123 58.200 -0.160 0.000 0.980 204 S CB -0.086 63.051 63.200 -0.104 0.000 0.775 204 S HN 0.259 nan 8.310 nan 0.000 0.499 205 I N -0.391 120.089 120.570 -0.150 0.000 2.900 205 I HA -0.005 4.163 4.170 -0.003 0.000 0.251 205 I C 2.104 178.210 176.117 -0.017 0.000 1.102 205 I CA 0.508 61.771 61.300 -0.061 0.000 1.457 205 I CB -0.398 37.601 38.000 -0.002 0.000 1.285 205 I HN 0.357 nan 8.210 nan 0.000 0.459 206 Y N 1.023 121.329 120.300 0.009 0.000 2.509 206 Y HA 0.118 4.667 4.550 -0.001 0.000 0.293 206 Y C 1.758 177.668 175.900 0.017 0.000 1.133 206 Y CA 0.811 58.922 58.100 0.018 0.000 1.283 206 Y CB -0.900 37.577 38.460 0.029 0.000 1.001 206 Y HN 0.048 nan 8.280 nan 0.000 0.555 207 L N 0.628 121.795 121.223 -0.094 0.000 2.607 207 L HA 0.412 4.750 4.340 -0.003 0.000 0.228 207 L C 1.322 178.182 176.870 -0.015 0.000 1.123 207 L CA -0.118 54.710 54.840 -0.020 0.000 0.890 207 L CB -0.376 41.609 42.059 -0.123 0.000 1.103 207 L HN 0.286 nan 8.230 nan 0.000 0.468 208 A N 0.285 123.090 122.820 -0.025 0.000 2.445 208 A HA 0.040 4.358 4.320 -0.003 0.000 0.242 208 A C 0.765 178.355 177.584 0.010 0.000 1.075 208 A CA -0.315 51.713 52.037 -0.015 0.000 0.777 208 A CB 0.267 19.253 19.000 -0.024 0.000 1.013 208 A HN 0.212 nan 8.150 nan 0.000 0.493 209 D N 0.594 120.997 120.400 0.005 0.000 2.092 209 D HA -0.121 4.517 4.640 -0.003 0.000 0.193 209 D C 0.473 176.784 176.300 0.018 0.000 0.994 209 D CA 1.670 55.678 54.000 0.013 0.000 0.828 209 D CB -0.071 40.733 40.800 0.007 0.000 0.963 209 D HN 0.534 nan 8.370 nan 0.000 0.450 210 N N 0.144 118.851 118.700 0.012 0.000 2.706 210 N HA 0.143 4.881 4.740 -0.003 0.000 0.240 210 N C -2.189 173.331 175.510 0.016 0.000 1.039 210 N CA -1.949 51.112 53.050 0.018 0.000 0.888 210 N CB 1.881 40.377 38.487 0.015 0.000 1.128 210 N HN -0.274 nan 8.380 nan 0.000 0.512 211 P HA -0.117 nan 4.420 nan 0.000 0.215 211 P C 1.005 178.322 177.300 0.029 0.000 1.157 211 P CA 1.471 64.590 63.100 0.032 0.000 0.874 211 P CB 0.298 32.032 31.700 0.056 0.000 0.790 212 A N -0.064 122.797 122.820 0.069 0.000 1.902 212 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 212 A C 2.360 179.950 177.584 0.011 0.000 1.181 212 A CA 2.267 54.391 52.037 0.143 0.000 0.623 212 A CB -1.647 17.489 19.000 0.227 0.000 0.818 212 A HN 0.199 nan 8.150 nan 0.000 0.443 213 A N -0.121 122.702 122.820 0.005 0.000 1.908 213 A HA 0.106 4.424 4.320 -0.003 0.000 0.218 213 A C 2.517 180.045 177.584 -0.093 0.000 1.181 213 A CA 2.286 54.301 52.037 -0.037 0.000 0.627 213 A CB -1.054 17.939 19.000 -0.012 0.000 0.818 213 A HN 1.095 nan 8.150 nan 0.000 0.445 214 A N -0.199 122.575 122.820 -0.077 0.000 1.877 214 A HA 0.147 4.465 4.320 -0.003 0.000 0.216 214 A C 2.533 180.030 177.584 -0.144 0.000 1.186 214 A CA 2.225 54.209 52.037 -0.089 0.000 0.620 214 A CB -1.076 17.886 19.000 -0.063 0.000 0.822 214 A HN 1.078 nan 8.150 nan 0.000 0.443 215 A N -0.111 122.592 122.820 -0.195 0.000 1.877 215 A HA 0.151 4.469 4.320 -0.003 0.000 0.216 215 A C 2.545 179.833 177.584 -0.495 0.000 1.186 215 A CA 2.232 54.087 52.037 -0.303 0.000 0.620 215 A CB -1.168 17.653 19.000 -0.299 0.000 0.822 215 A HN 1.125 nan 8.150 nan 0.000 0.443 216 A N -0.445 121.967 122.820 -0.680 0.000 1.892 216 A HA 0.018 4.336 4.320 -0.003 0.000 0.218 216 A C 2.449 179.880 177.584 -0.256 0.000 1.188 216 A CA 2.214 53.911 52.037 -0.566 0.000 0.631 216 A CB -1.512 17.287 19.000 -0.336 0.000 0.822 216 A HN 0.812 nan 8.150 nan 0.000 0.447 217 G N -0.259 108.432 108.800 -0.181 0.000 2.422 217 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.218 217 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.218 217 G C 1.523 176.363 174.900 -0.100 0.000 1.146 217 G CA 1.094 46.128 45.100 -0.109 0.000 0.769 217 G HN 0.500 nan 8.290 nan 0.000 0.547 218 I N 0.535 121.033 120.570 -0.119 0.000 2.226 218 I HA -0.119 4.049 4.170 -0.003 0.000 0.245 218 I C 2.592 178.660 176.117 -0.082 0.000 1.100 218 I CA 0.808 62.054 61.300 -0.091 0.000 1.374 218 I CB -0.168 37.779 38.000 -0.088 0.000 1.057 218 I HN 0.159 nan 8.210 nan 0.000 0.413 219 I N 0.374 120.877 120.570 -0.111 0.000 2.315 219 I HA -0.246 3.922 4.170 -0.003 0.000 0.248 219 I C 2.535 178.623 176.117 -0.047 0.000 1.117 219 I CA 1.079 62.336 61.300 -0.072 0.000 1.404 219 I CB -0.336 37.616 38.000 -0.079 0.000 1.071 219 I HN 0.186 nan 8.210 nan 0.000 0.419 220 E N 1.559 121.724 120.200 -0.058 0.000 2.085 220 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 220 E C 1.463 178.044 176.600 -0.030 0.000 0.994 220 E CA 1.109 57.487 56.400 -0.036 0.000 0.801 220 E CB -0.113 29.564 29.700 -0.039 0.000 0.743 220 E HN 0.547 nan 8.360 nan 0.000 0.453 221 S N 0.000 115.678 115.700 -0.037 0.000 2.498 221 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 221 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 221 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517