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 3lht_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIFGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.110 176.300 -0.317 0.000 1.140 9 M CA 0.000 55.019 55.300 -0.469 0.000 0.988 9 M CB 0.000 32.211 32.600 -0.648 0.000 1.302 10 D N 4.339 124.673 120.400 -0.111 0.000 2.411 10 D HA 0.437 5.248 4.640 0.285 0.000 0.225 10 D C -1.193 175.138 176.300 0.051 0.000 1.156 10 D CA 0.048 54.045 54.000 -0.004 0.000 0.874 10 D CB 1.001 41.802 40.800 0.003 0.000 1.034 10 D HN 0.346 nan 8.370 nan 0.000 0.502 11 V N 5.988 125.978 119.914 0.127 0.000 2.385 11 V HA 0.154 4.445 4.120 0.285 0.000 0.269 11 V C 0.880 177.048 176.094 0.122 0.000 1.043 11 V CA -0.737 61.653 62.300 0.149 0.000 0.906 11 V CB 1.009 32.979 31.823 0.244 0.000 0.995 11 V HN 0.636 nan 8.190 nan 0.000 0.467 12 M N 5.898 125.555 119.600 0.095 0.000 2.261 12 M HA 0.042 4.693 4.480 0.285 0.000 0.350 12 M C 0.951 177.310 176.300 0.099 0.000 1.343 12 M CA 0.708 56.059 55.300 0.085 0.000 1.003 12 M CB -0.248 32.395 32.600 0.072 0.000 1.848 12 M HN 0.845 nan 8.290 nan 0.000 0.456 13 N N 3.484 122.239 118.700 0.091 0.000 2.713 13 N HA -0.237 4.674 4.740 0.285 0.000 0.251 13 N C -0.508 175.061 175.510 0.098 0.000 1.117 13 N CA 1.507 54.612 53.050 0.091 0.000 0.770 13 N CB -1.106 37.442 38.487 0.101 0.000 1.137 13 N HN 0.902 nan 8.380 nan 0.000 0.566 14 R N -2.509 118.057 120.500 0.110 0.000 3.627 14 R HA -0.212 4.299 4.340 0.285 0.000 0.281 14 R C -0.475 175.900 176.300 0.125 0.000 1.140 14 R CA 0.893 57.062 56.100 0.116 0.000 0.761 14 R CB -1.563 28.789 30.300 0.087 0.000 1.181 14 R HN 0.277 nan 8.270 nan 0.000 0.472 15 L N 0.850 122.156 121.223 0.138 0.000 2.376 15 L HA 0.562 5.073 4.340 0.285 0.000 0.275 15 L C -0.551 176.409 176.870 0.150 0.000 0.987 15 L CA -0.551 54.390 54.840 0.169 0.000 0.828 15 L CB 1.721 43.872 42.059 0.153 0.000 1.249 15 L HN 0.085 nan 8.230 nan 0.000 0.409 16 I N 5.247 125.907 120.570 0.150 0.000 2.406 16 I HA 0.312 4.653 4.170 0.285 0.000 0.290 16 I C -0.862 175.332 176.117 0.128 0.000 0.999 16 I CA -0.900 60.463 61.300 0.105 0.000 1.124 16 I CB 1.932 39.961 38.000 0.049 0.000 1.289 16 I HN 0.410 nan 8.210 nan 0.000 0.441 17 L N 7.103 128.393 121.223 0.112 0.000 2.313 17 L HA 0.520 5.031 4.340 0.285 0.000 0.282 17 L C 0.322 177.257 176.870 0.108 0.000 1.092 17 L CA 0.105 55.025 54.840 0.133 0.000 0.831 17 L CB 0.964 43.090 42.059 0.112 0.000 1.159 17 L HN 0.685 nan 8.230 nan 0.000 0.442 18 A N 6.265 129.173 122.820 0.147 0.000 2.527 18 A HA 0.411 4.902 4.320 0.285 0.000 0.313 18 A C 0.066 177.749 177.584 0.166 0.000 1.410 18 A CA -0.493 51.617 52.037 0.122 0.000 1.060 18 A CB -0.417 18.661 19.000 0.130 0.000 1.137 18 A HN 0.754 nan 8.150 nan 0.000 0.542 19 M N 3.098 122.721 119.600 0.039 0.000 2.725 19 M HA 0.230 4.882 4.480 0.285 0.000 0.322 19 M C -0.670 175.523 176.300 -0.178 0.000 1.393 19 M CA -0.734 54.534 55.300 -0.053 0.000 1.452 19 M CB -0.484 32.118 32.600 0.004 0.000 1.242 19 M HN 0.495 nan 8.290 nan 0.000 0.487 20 D N 3.483 123.671 120.400 -0.353 0.000 2.424 20 D HA 0.171 4.982 4.640 0.285 0.000 0.220 20 D C 0.092 176.133 176.300 -0.432 0.000 1.150 20 D CA 0.135 53.965 54.000 -0.283 0.000 0.831 20 D CB 0.123 40.894 40.800 -0.048 0.000 0.981 20 D HN 0.475 nan 8.370 nan 0.000 0.500 21 L N 0.335 121.198 121.223 -0.600 0.000 2.461 21 L HA 0.160 4.671 4.340 0.285 0.000 0.272 21 L C 1.415 178.201 176.870 -0.140 0.000 1.197 21 L CA 0.271 54.905 54.840 -0.342 0.000 0.836 21 L CB 0.645 42.551 42.059 -0.254 0.000 1.105 21 L HN -0.202 nan 8.230 nan 0.000 0.477 22 M N 2.272 121.831 119.600 -0.068 0.000 2.576 22 M HA 0.180 4.832 4.480 0.285 0.000 0.322 22 M C -0.193 176.107 176.300 0.001 0.000 1.184 22 M CA 0.092 55.378 55.300 -0.024 0.000 0.967 22 M CB 0.127 32.720 32.600 -0.013 0.000 1.372 22 M HN 0.483 nan 8.290 nan 0.000 0.509 23 N N 1.043 119.748 118.700 0.008 0.000 2.346 23 N HA 0.255 5.166 4.740 0.285 0.000 0.289 23 N C 0.264 175.804 175.510 0.051 0.000 1.027 23 N CA -0.126 52.940 53.050 0.027 0.000 0.864 23 N CB 1.828 40.330 38.487 0.024 0.000 1.370 23 N HN 0.219 nan 8.380 nan 0.000 0.481 24 R N 2.914 123.452 120.500 0.064 0.000 2.096 24 R HA -0.163 4.348 4.340 0.285 0.000 0.240 24 R C 0.379 176.733 176.300 0.091 0.000 1.139 24 R CA 1.970 58.129 56.100 0.098 0.000 0.952 24 R CB 0.007 30.357 30.300 0.084 0.000 0.854 24 R HN 0.604 nan 8.270 nan 0.000 0.436 25 D N 0.519 120.955 120.400 0.059 0.000 2.097 25 D HA -0.160 4.651 4.640 0.285 0.000 0.195 25 D C 1.557 177.889 176.300 0.053 0.000 0.989 25 D CA 1.350 55.379 54.000 0.048 0.000 0.827 25 D CB -0.429 40.392 40.800 0.034 0.000 0.966 25 D HN 0.321 nan 8.370 nan 0.000 0.456 26 D N 0.728 121.159 120.400 0.051 0.000 2.097 26 D HA -0.088 4.723 4.640 0.285 0.000 0.195 26 D C 2.083 178.421 176.300 0.063 0.000 0.989 26 D CA 1.216 55.246 54.000 0.050 0.000 0.827 26 D CB -0.319 40.505 40.800 0.039 0.000 0.966 26 D HN 0.119 nan 8.370 nan 0.000 0.456 27 A N 0.909 123.780 122.820 0.085 0.000 1.883 27 A HA -0.156 4.335 4.320 0.285 0.000 0.217 27 A C 2.437 180.123 177.584 0.169 0.000 1.186 27 A CA 1.109 53.239 52.037 0.155 0.000 0.624 27 A CB -0.840 18.304 19.000 0.240 0.000 0.822 27 A HN 0.204 nan 8.150 nan 0.000 0.444 28 L N -1.419 119.876 121.223 0.120 0.000 2.056 28 L HA -0.133 4.379 4.340 0.285 0.000 0.207 28 L C 2.802 179.720 176.870 0.081 0.000 1.078 28 L CA 1.615 56.485 54.840 0.050 0.000 0.749 28 L CB -0.464 41.611 42.059 0.026 0.000 0.901 28 L HN 0.455 nan 8.230 nan 0.000 0.433 29 R N 0.107 120.644 120.500 0.061 0.000 2.070 29 R HA -0.141 4.370 4.340 0.285 0.000 0.233 29 R C 2.254 178.575 176.300 0.035 0.000 1.137 29 R CA 1.655 57.786 56.100 0.052 0.000 0.945 29 R CB -0.243 30.083 30.300 0.044 0.000 0.845 29 R HN 0.111 nan 8.270 nan 0.000 0.430 30 V N 0.625 120.562 119.914 0.037 0.000 2.343 30 V HA -0.247 4.044 4.120 0.285 0.000 0.247 30 V C 2.249 178.333 176.094 -0.016 0.000 1.051 30 V CA 2.350 64.672 62.300 0.036 0.000 1.036 30 V CB -0.609 31.261 31.823 0.078 0.000 0.654 30 V HN 0.508 nan 8.190 nan 0.000 0.451 31 T N 0.310 114.815 114.554 -0.082 0.000 2.746 31 T HA -0.125 4.396 4.350 0.285 0.000 0.267 31 T C 1.926 176.345 174.700 -0.468 0.000 1.039 31 T CA 1.525 63.443 62.100 -0.303 0.000 1.142 31 T CB -0.681 67.881 68.868 -0.510 0.000 0.866 31 T HN 0.626 nan 8.240 nan 0.000 0.444 32 G N 1.237 109.873 108.800 -0.274 0.000 2.442 32 G HA2 -0.211 3.920 3.960 0.285 0.000 0.219 32 G HA3 -0.211 3.920 3.960 0.285 0.000 0.219 32 G C 1.415 176.293 174.900 -0.038 0.000 1.141 32 G CA 0.671 45.748 45.100 -0.039 0.000 0.763 32 G HN 0.517 nan 8.290 nan 0.000 0.554 33 E N -0.322 119.867 120.200 -0.018 0.000 2.265 33 E HA -0.057 4.464 4.350 0.285 0.000 0.196 33 E C 2.278 178.905 176.600 0.044 0.000 0.996 33 E CA 1.153 57.563 56.400 0.018 0.000 0.832 33 E CB 0.043 29.764 29.700 0.034 0.000 0.756 33 E HN 0.518 nan 8.360 nan 0.000 0.491 34 V N -1.233 118.694 119.914 0.021 0.000 3.276 34 V HA 0.163 4.454 4.120 0.285 0.000 0.319 34 V C 1.701 177.810 176.094 0.025 0.000 1.427 34 V CA -0.127 62.253 62.300 0.134 0.000 1.102 34 V CB 0.003 31.908 31.823 0.136 0.000 1.020 34 V HN 0.123 nan 8.190 nan 0.000 0.456 35 R N 2.546 122.985 120.500 -0.101 0.000 2.127 35 R HA -0.196 4.315 4.340 0.285 0.000 0.238 35 R C 1.800 178.027 176.300 -0.121 0.000 1.134 35 R CA 2.033 58.054 56.100 -0.130 0.000 0.975 35 R CB -0.671 29.572 30.300 -0.095 0.000 0.865 35 R HN 0.784 nan 8.270 nan 0.000 0.447 36 E N 0.076 120.126 120.200 -0.250 0.000 2.347 36 E HA -0.167 4.354 4.350 0.285 0.000 0.196 36 E C 0.628 176.997 176.600 -0.385 0.000 1.008 36 E CA 0.804 56.980 56.400 -0.373 0.000 0.852 36 E CB -0.156 29.209 29.700 -0.560 0.000 0.783 36 E HN 0.560 nan 8.360 nan 0.000 0.505 37 Y N 1.229 121.517 120.300 -0.020 0.000 2.481 37 Y HA 0.336 5.057 4.550 0.285 0.000 0.258 37 Y C 1.213 177.111 175.900 -0.003 0.000 1.103 37 Y CA -0.479 57.612 58.100 -0.015 0.000 1.287 37 Y CB 0.482 38.924 38.460 -0.031 0.000 1.108 37 Y HN 0.114 nan 8.280 nan 0.000 0.529 38 I N -2.514 118.122 120.570 0.109 0.000 3.042 38 I HA 0.544 4.885 4.170 0.285 0.000 0.310 38 I C -0.636 175.509 176.117 0.048 0.000 1.117 38 I CA -0.928 60.421 61.300 0.082 0.000 1.003 38 I CB 2.819 40.864 38.000 0.076 0.000 1.228 38 I HN -0.069 nan 8.210 nan 0.000 0.443 39 D N 0.268 120.705 120.400 0.061 0.000 2.563 39 D HA 0.174 4.985 4.640 0.285 0.000 0.256 39 D C -0.520 175.824 176.300 0.072 0.000 1.400 39 D CA -0.030 54.007 54.000 0.061 0.000 0.800 39 D CB 0.493 41.327 40.800 0.057 0.000 1.145 39 D HN 0.561 nan 8.370 nan 0.000 0.501 40 T N 0.271 114.868 114.554 0.072 0.000 2.937 40 T HA 0.553 5.074 4.350 0.285 0.000 0.297 40 T C -0.858 173.877 174.700 0.058 0.000 0.991 40 T CA -0.543 61.597 62.100 0.067 0.000 0.990 40 T CB 2.314 71.228 68.868 0.076 0.000 0.991 40 T HN -0.090 nan 8.240 nan 0.000 0.440 41 V N 3.372 123.316 119.914 0.050 0.000 2.540 41 V HA 0.513 4.805 4.120 0.285 0.000 0.302 41 V C -0.001 176.069 176.094 -0.041 0.000 1.035 41 V CA -1.018 61.304 62.300 0.036 0.000 0.873 41 V CB 2.028 33.916 31.823 0.109 0.000 0.992 41 V HN 0.740 nan 8.190 nan 0.000 0.428 42 K N 5.025 125.390 120.400 -0.058 0.000 2.248 42 K HA 0.612 5.103 4.320 0.285 0.000 0.281 42 K C -1.104 175.414 176.600 -0.138 0.000 1.054 42 K CA -0.382 55.834 56.287 -0.119 0.000 0.903 42 K CB 0.723 33.158 32.500 -0.109 0.000 1.077 42 K HN 0.628 nan 8.250 nan 0.000 0.474 43 I N 3.600 124.051 120.570 -0.198 0.000 2.404 43 I HA 0.364 4.706 4.170 0.285 0.000 0.293 43 I C 0.543 176.577 176.117 -0.139 0.000 0.992 43 I CA -0.620 60.557 61.300 -0.205 0.000 1.149 43 I CB 1.965 39.790 38.000 -0.293 0.000 1.315 43 I HN 0.779 nan 8.210 nan 0.000 0.446 44 G N 3.299 112.064 108.800 -0.059 0.000 3.108 44 G HA2 0.304 4.435 3.960 0.285 0.000 0.268 44 G HA3 0.304 4.435 3.960 0.285 0.000 0.268 44 G C -0.186 174.744 174.900 0.051 0.000 1.361 44 G CA -0.169 44.929 45.100 -0.004 0.000 1.047 44 G HN 0.445 nan 8.290 nan 0.000 0.540 45 Y N 0.424 120.772 120.300 0.079 0.000 2.293 45 Y HA 0.043 4.763 4.550 0.283 0.000 0.291 45 Y C 0.082 175.953 175.900 -0.048 0.000 1.137 45 Y CA 0.982 59.046 58.100 -0.061 0.000 1.202 45 Y CB -1.202 37.180 38.460 -0.130 0.000 0.990 45 Y HN 0.280 nan 8.280 nan 0.000 0.537 46 P HA -0.190 nan 4.420 nan 0.000 0.215 46 P C 1.877 179.190 177.300 0.021 0.000 1.153 46 P CA 1.276 64.405 63.100 0.047 0.000 0.853 46 P CB 0.010 31.721 31.700 0.019 0.000 0.788 47 L N -0.927 120.299 121.223 0.005 0.000 2.068 47 L HA -0.054 4.457 4.340 0.285 0.000 0.204 47 L C 2.208 179.090 176.870 0.019 0.000 1.076 47 L CA 1.646 56.480 54.840 -0.010 0.000 0.753 47 L CB -1.186 40.837 42.059 -0.060 0.000 0.910 47 L HN -0.218 nan 8.230 nan 0.000 0.439 48 V N 0.010 119.954 119.914 0.050 0.000 2.287 48 V HA -0.308 3.983 4.120 0.285 0.000 0.248 48 V C 2.526 178.649 176.094 0.050 0.000 1.053 48 V CA 2.122 64.466 62.300 0.074 0.000 1.027 48 V CB -0.544 31.363 31.823 0.140 0.000 0.646 48 V HN 0.433 nan 8.190 nan 0.000 0.447 49 L N -0.565 120.686 121.223 0.046 0.000 2.291 49 L HA -0.067 4.444 4.340 0.285 0.000 0.214 49 L C 2.359 179.225 176.870 -0.008 0.000 1.120 49 L CA 1.045 55.879 54.840 -0.011 0.000 0.799 49 L CB -0.441 41.587 42.059 -0.053 0.000 0.925 49 L HN 0.296 nan 8.230 nan 0.000 0.446 50 S N -0.901 114.803 115.700 0.007 0.000 2.439 50 S HA 0.007 4.648 4.470 0.285 0.000 0.224 50 S C 1.499 176.107 174.600 0.014 0.000 1.029 50 S CA 0.651 58.855 58.200 0.007 0.000 0.946 50 S CB 0.230 63.434 63.200 0.008 0.000 0.797 50 S HN 0.377 nan 8.310 nan 0.000 0.504 51 E N -0.013 120.201 120.200 0.023 0.000 2.606 51 E HA 0.335 4.856 4.350 0.285 0.000 0.224 51 E C 0.703 177.325 176.600 0.037 0.000 0.930 51 E CA 0.304 56.724 56.400 0.034 0.000 1.125 51 E CB 1.160 30.890 29.700 0.050 0.000 1.123 51 E HN 0.383 nan 8.360 nan 0.000 0.522 52 G N 1.818 110.638 108.800 0.032 0.000 2.690 52 G HA2 -0.208 3.923 3.960 0.285 0.000 0.686 52 G HA3 -0.208 3.923 3.960 0.285 0.000 0.686 52 G C 0.555 175.486 174.900 0.051 0.000 1.277 52 G CA -0.186 44.935 45.100 0.035 0.000 0.799 52 G HN -0.060 nan 8.290 nan 0.000 0.613 53 M N 0.300 119.934 119.600 0.057 0.000 2.460 53 M HA -0.016 4.635 4.480 0.285 0.000 0.263 53 M C 1.776 178.117 176.300 0.069 0.000 1.071 53 M CA 1.388 56.735 55.300 0.078 0.000 1.096 53 M CB -0.866 31.787 32.600 0.088 0.000 1.408 53 M HN 0.596 nan 8.290 nan 0.000 0.463 54 D N 0.451 120.888 120.400 0.061 0.000 2.263 54 D HA -0.103 4.709 4.640 0.285 0.000 0.208 54 D C 1.777 178.127 176.300 0.084 0.000 0.971 54 D CA 0.605 54.643 54.000 0.063 0.000 0.867 54 D CB -0.190 40.641 40.800 0.052 0.000 0.929 54 D HN 0.267 nan 8.370 nan 0.000 0.492 55 I N 0.805 121.428 120.570 0.089 0.000 2.335 55 I HA -0.208 4.133 4.170 0.285 0.000 0.251 55 I C 1.971 178.177 176.117 0.148 0.000 1.129 55 I CA 0.804 62.186 61.300 0.137 0.000 1.402 55 I CB -0.075 37.976 38.000 0.084 0.000 1.069 55 I HN -0.040 nan 8.210 nan 0.000 0.424 56 I N 0.072 120.679 120.570 0.061 0.000 2.179 56 I HA -0.295 4.046 4.170 0.285 0.000 0.242 56 I C 2.551 178.745 176.117 0.128 0.000 1.088 56 I CA 1.362 62.690 61.300 0.047 0.000 1.357 56 I CB -0.659 37.353 38.000 0.021 0.000 1.051 56 I HN 0.247 nan 8.210 nan 0.000 0.409 57 A N 0.114 122.998 122.820 0.107 0.000 1.930 57 A HA -0.252 4.239 4.320 0.285 0.000 0.217 57 A C 2.286 179.932 177.584 0.104 0.000 1.175 57 A CA 1.796 53.889 52.037 0.093 0.000 0.627 57 A CB -0.597 18.441 19.000 0.064 0.000 0.815 57 A HN 0.488 nan 8.150 nan 0.000 0.443 58 E N -1.297 118.985 120.200 0.135 0.000 2.110 58 E HA -0.179 4.342 4.350 0.285 0.000 0.193 58 E C 1.567 178.227 176.600 0.100 0.000 0.988 58 E CA 1.148 57.609 56.400 0.102 0.000 0.804 58 E CB -0.213 29.564 29.700 0.127 0.000 0.745 58 E HN 0.567 nan 8.360 nan 0.000 0.458 59 F N 0.990 120.962 119.950 0.037 0.000 2.134 59 F HA -0.069 4.630 4.527 0.286 0.000 0.299 59 F C 2.453 178.310 175.800 0.095 0.000 1.097 59 F CA 1.232 59.322 58.000 0.150 0.000 1.264 59 F CB -0.229 38.916 39.000 0.241 0.000 1.001 59 F HN -0.053 nan 8.300 nan 0.000 0.479 60 R N -0.034 120.605 120.500 0.232 0.000 2.081 60 R HA -0.177 4.335 4.340 0.285 0.000 0.235 60 R C 2.243 178.556 176.300 0.022 0.000 1.131 60 R CA 1.481 57.658 56.100 0.128 0.000 0.960 60 R CB -0.371 29.989 30.300 0.100 0.000 0.856 60 R HN 0.221 nan 8.270 nan 0.000 0.436 61 K N 0.405 120.786 120.400 -0.031 0.000 2.057 61 K HA -0.098 4.393 4.320 0.285 0.000 0.206 61 K C 2.167 178.643 176.600 -0.207 0.000 1.050 61 K CA 1.063 57.295 56.287 -0.091 0.000 0.935 61 K CB 0.164 32.616 32.500 -0.080 0.000 0.715 61 K HN -0.002 nan 8.250 nan 0.000 0.439 62 R N -0.621 119.624 120.500 -0.425 0.000 2.073 62 R HA -0.045 4.467 4.340 0.285 0.000 0.229 62 R C 1.768 177.625 176.300 -0.740 0.000 1.120 62 R CA 1.257 56.877 56.100 -0.799 0.000 0.967 62 R CB -0.047 29.340 30.300 -1.521 0.000 0.862 62 R HN 0.254 nan 8.270 nan 0.000 0.436 63 F N -1.971 117.947 119.950 -0.054 0.000 2.778 63 F HA 0.331 5.029 4.527 0.285 0.000 0.314 63 F C 1.502 177.303 175.800 0.002 0.000 1.073 63 F CA 0.228 58.207 58.000 -0.035 0.000 1.218 63 F CB -0.200 38.774 39.000 -0.043 0.000 1.037 63 F HN 0.161 nan 8.300 nan 0.000 0.594 64 G N 0.947 109.836 108.800 0.148 0.000 2.175 64 G HA2 -0.364 3.767 3.960 0.285 0.000 0.265 64 G HA3 -0.364 3.767 3.960 0.285 0.000 0.265 64 G C 0.593 175.572 174.900 0.131 0.000 0.979 64 G CA 0.166 45.331 45.100 0.107 0.000 0.663 64 G HN 0.618 nan 8.290 nan 0.000 0.533 65 C N -0.027 119.392 119.300 0.199 0.000 2.727 65 C HA 0.692 5.323 4.460 0.285 0.000 0.401 65 C C 1.295 176.362 174.990 0.129 0.000 1.294 65 C CA -0.812 58.304 59.018 0.164 0.000 2.134 65 C CB 0.197 28.058 27.740 0.202 0.000 2.724 65 C HN 0.962 nan 8.230 nan 0.000 0.677 66 R N 1.872 122.426 120.500 0.090 0.000 2.531 66 R HA 0.698 5.209 4.340 0.285 0.000 0.273 66 R C -0.830 175.504 176.300 0.057 0.000 1.070 66 R CA -0.424 55.714 56.100 0.064 0.000 1.112 66 R CB 0.332 30.658 30.300 0.044 0.000 1.049 66 R HN 0.669 nan 8.270 nan 0.000 0.508 67 I N 4.037 124.625 120.570 0.030 0.000 2.418 67 I HA 0.315 4.657 4.170 0.285 0.000 0.287 67 I C -0.202 175.875 176.117 -0.067 0.000 1.008 67 I CA -1.101 60.189 61.300 -0.017 0.000 1.104 67 I CB 1.546 39.535 38.000 -0.017 0.000 1.264 67 I HN 0.688 nan 8.210 nan 0.000 0.438 68 I N 5.267 125.758 120.570 -0.132 0.000 2.312 68 I HA 0.381 4.722 4.170 0.285 0.000 0.290 68 I C 0.686 176.620 176.117 -0.306 0.000 1.008 68 I CA -0.557 60.615 61.300 -0.213 0.000 1.226 68 I CB 1.606 39.419 38.000 -0.312 0.000 1.371 68 I HN 0.627 nan 8.210 nan 0.000 0.468 69 A N 4.696 127.269 122.820 -0.412 0.000 2.376 69 A HA 0.142 4.633 4.320 0.285 0.000 0.298 69 A C -0.001 177.122 177.584 -0.768 0.000 1.271 69 A CA -0.262 51.290 52.037 -0.808 0.000 0.926 69 A CB -0.130 18.119 19.000 -1.252 0.000 1.141 69 A HN 0.685 nan 8.150 nan 0.000 0.539 70 D N 2.960 123.049 120.400 -0.518 0.000 2.522 70 D HA 0.258 5.069 4.640 0.285 0.000 0.218 70 D C -0.335 175.896 176.300 -0.114 0.000 1.149 70 D CA -0.245 53.592 54.000 -0.273 0.000 0.981 70 D CB -0.318 40.379 40.800 -0.171 0.000 1.041 70 D HN 0.317 nan 8.370 nan 0.000 0.518 71 F N 1.795 121.527 119.950 -0.363 0.000 2.678 71 F HA 0.209 4.906 4.527 0.283 0.000 0.305 71 F C 1.097 176.856 175.800 -0.067 0.000 1.090 71 F CA -0.544 57.171 58.000 -0.475 0.000 1.272 71 F CB -0.126 38.624 39.000 -0.416 0.000 1.060 71 F HN 0.188 nan 8.300 nan 0.000 0.576 72 K N 0.766 121.220 120.400 0.090 0.000 3.156 72 K HA -0.168 4.323 4.320 0.285 0.000 0.266 72 K C -0.251 176.487 176.600 0.230 0.000 0.966 72 K CA 0.146 56.472 56.287 0.066 0.000 0.719 72 K CB -2.199 30.387 32.500 0.143 0.000 1.333 72 K HN 0.033 nan 8.250 nan 0.000 0.468 73 V N 0.276 120.299 119.914 0.181 0.000 2.540 73 V HA 0.151 4.442 4.120 0.285 0.000 0.297 73 V C 1.256 177.479 176.094 0.215 0.000 1.024 73 V CA 1.065 63.483 62.300 0.196 0.000 1.105 73 V CB 1.118 33.024 31.823 0.139 0.000 0.938 73 V HN 0.535 nan 8.190 nan 0.000 0.482 74 A N 3.587 126.518 122.820 0.185 0.000 2.958 74 A HA 0.363 4.854 4.320 0.285 0.000 0.214 74 A C -0.129 177.510 177.584 0.093 0.000 0.902 74 A CA -0.401 51.733 52.037 0.162 0.000 1.136 74 A CB 0.005 19.108 19.000 0.172 0.000 1.250 74 A HN 0.714 nan 8.150 nan 0.000 0.497 75 D N 0.090 120.539 120.400 0.081 0.000 2.616 75 D HA 0.529 5.340 4.640 0.285 0.000 0.260 75 D C 0.577 176.904 176.300 0.045 0.000 1.158 75 D CA -0.332 53.698 54.000 0.051 0.000 1.085 75 D CB 1.480 42.305 40.800 0.041 0.000 1.222 75 D HN 0.472 nan 8.370 nan 0.000 0.626 76 I N -1.940 118.649 120.570 0.030 0.000 3.004 76 I HA 0.198 4.539 4.170 0.285 0.000 0.287 76 I C -1.815 174.319 176.117 0.030 0.000 1.144 76 I CA -1.308 60.007 61.300 0.026 0.000 1.353 76 I CB 0.303 38.313 38.000 0.016 0.000 1.417 76 I HN 0.109 nan 8.210 nan 0.000 0.602 77 P HA -0.163 nan 4.420 nan 0.000 0.215 77 P C 1.153 178.470 177.300 0.028 0.000 1.157 77 P CA 1.630 64.748 63.100 0.030 0.000 0.874 77 P CB 0.107 31.821 31.700 0.024 0.000 0.790 78 E N -1.242 118.971 120.200 0.022 0.000 2.085 78 E HA -0.132 4.389 4.350 0.285 0.000 0.194 78 E C 1.988 178.601 176.600 0.021 0.000 0.994 78 E CA 1.733 58.145 56.400 0.020 0.000 0.801 78 E CB -1.229 28.480 29.700 0.015 0.000 0.743 78 E HN 0.231 nan 8.360 nan 0.000 0.453 79 T N 0.553 115.120 114.554 0.021 0.000 2.896 79 T HA -0.045 4.476 4.350 0.285 0.000 0.263 79 T C 1.467 176.184 174.700 0.029 0.000 1.050 79 T CA 0.921 63.033 62.100 0.020 0.000 1.140 79 T CB -0.228 68.649 68.868 0.015 0.000 0.877 79 T HN 0.066 nan 8.240 nan 0.000 0.457 80 N N 1.316 120.038 118.700 0.037 0.000 2.104 80 N HA -0.116 4.795 4.740 0.285 0.000 0.190 80 N C 1.796 177.329 175.510 0.038 0.000 1.024 80 N CA 1.215 54.293 53.050 0.046 0.000 0.853 80 N CB -0.320 38.199 38.487 0.054 0.000 1.008 80 N HN 0.576 nan 8.380 nan 0.000 0.424 81 E N 0.840 121.063 120.200 0.038 0.000 2.058 81 E HA -0.186 4.335 4.350 0.285 0.000 0.194 81 E C 1.543 178.163 176.600 0.034 0.000 0.997 81 E CA 1.313 57.738 56.400 0.042 0.000 0.801 81 E CB 0.093 29.818 29.700 0.041 0.000 0.746 81 E HN 0.299 nan 8.360 nan 0.000 0.450 82 K N 0.108 120.525 120.400 0.027 0.000 2.057 82 K HA -0.128 4.363 4.320 0.285 0.000 0.207 82 K C 2.254 178.864 176.600 0.016 0.000 1.049 82 K CA 1.494 57.794 56.287 0.022 0.000 0.931 82 K CB -0.178 32.333 32.500 0.018 0.000 0.714 82 K HN 0.236 nan 8.250 nan 0.000 0.440 83 I N 0.890 121.471 120.570 0.019 0.000 2.163 83 I HA -0.376 3.965 4.170 0.285 0.000 0.243 83 I C 2.427 178.525 176.117 -0.031 0.000 1.085 83 I CA 1.086 62.403 61.300 0.028 0.000 1.347 83 I CB -0.385 37.653 38.000 0.064 0.000 1.044 83 I HN 0.269 nan 8.210 nan 0.000 0.408 84 C N 0.012 119.260 119.300 -0.086 0.000 2.446 84 C HA -0.131 4.500 4.460 0.285 0.000 0.277 84 C C 2.930 177.749 174.990 -0.285 0.000 1.275 84 C CA 0.631 59.460 59.018 -0.314 0.000 1.727 84 C CB -1.200 26.446 27.740 -0.157 0.000 2.010 84 C HN 0.448 nan 8.230 nan 0.000 0.486 85 R N 1.188 121.668 120.500 -0.033 0.000 2.073 85 R HA -0.134 4.377 4.340 0.285 0.000 0.234 85 R C 2.258 178.579 176.300 0.036 0.000 1.134 85 R CA 1.796 57.932 56.100 0.060 0.000 0.952 85 R CB -0.407 29.935 30.300 0.070 0.000 0.850 85 R HN 0.489 nan 8.270 nan 0.000 0.433 86 A N -0.351 122.476 122.820 0.011 0.000 1.933 86 A HA -0.125 4.366 4.320 0.285 0.000 0.218 86 A C 2.132 179.737 177.584 0.034 0.000 1.175 86 A CA 1.967 54.024 52.037 0.033 0.000 0.628 86 A CB -0.728 18.294 19.000 0.037 0.000 0.814 86 A HN 0.444 nan 8.150 nan 0.000 0.444 87 T N -0.435 114.095 114.554 -0.040 0.000 2.777 87 T HA -0.065 4.456 4.350 0.285 0.000 0.266 87 T C 1.461 176.119 174.700 -0.069 0.000 1.040 87 T CA 1.514 63.567 62.100 -0.079 0.000 1.141 87 T CB -0.384 68.318 68.868 -0.276 0.000 0.868 87 T HN 0.406 nan 8.240 nan 0.000 0.444 88 F N 1.637 121.605 119.950 0.030 0.000 2.259 88 F HA 0.170 4.868 4.527 0.285 0.000 0.298 88 F C 2.212 178.024 175.800 0.020 0.000 1.088 88 F CA 0.124 58.130 58.000 0.011 0.000 1.358 88 F CB -0.617 38.388 39.000 0.009 0.000 1.040 88 F HN 0.082 nan 8.300 nan 0.000 0.505 89 K N 0.136 120.649 120.400 0.189 0.000 2.152 89 K HA -0.112 4.379 4.320 0.285 0.000 0.206 89 K C 2.078 178.738 176.600 0.100 0.000 1.048 89 K CA 1.250 57.610 56.287 0.120 0.000 0.933 89 K CB -0.409 32.143 32.500 0.087 0.000 0.721 89 K HN 0.211 nan 8.250 nan 0.000 0.447 90 A N 0.116 122.996 122.820 0.099 0.000 2.235 90 A HA 0.140 4.631 4.320 0.285 0.000 0.208 90 A C 1.384 179.017 177.584 0.083 0.000 1.172 90 A CA 1.019 53.106 52.037 0.084 0.000 0.786 90 A CB -0.209 18.843 19.000 0.086 0.000 0.804 90 A HN 0.444 nan 8.150 nan 0.000 0.479 91 G N -2.332 106.530 108.800 0.103 0.000 2.163 91 G HA2 0.150 4.281 3.960 0.285 0.000 0.213 91 G HA3 0.150 4.281 3.960 0.285 0.000 0.213 91 G C 0.390 175.345 174.900 0.093 0.000 0.991 91 G CA 0.099 45.253 45.100 0.091 0.000 0.653 91 G HN 1.527 nan 8.290 nan 0.000 0.518 92 A N 0.281 123.171 122.820 0.118 0.000 2.498 92 A HA 0.516 5.007 4.320 0.285 0.000 0.239 92 A C 1.165 178.851 177.584 0.170 0.000 1.068 92 A CA 0.885 52.983 52.037 0.101 0.000 0.766 92 A CB 0.287 19.299 19.000 0.019 0.000 1.003 92 A HN 0.242 nan 8.150 nan 0.000 0.497 93 D N 0.598 121.049 120.400 0.084 0.000 2.271 93 D HA 0.281 5.092 4.640 0.285 0.000 0.206 93 D C 0.657 176.999 176.300 0.071 0.000 0.967 93 D CA 1.635 55.658 54.000 0.039 0.000 0.867 93 D CB 0.333 41.148 40.800 0.024 0.000 0.960 93 D HN 0.706 nan 8.370 nan 0.000 0.509 94 A N 0.222 123.144 122.820 0.170 0.000 2.609 94 A HA 0.670 5.161 4.320 0.285 0.000 0.291 94 A C -1.566 176.139 177.584 0.201 0.000 1.096 94 A CA -0.579 51.617 52.037 0.263 0.000 0.684 94 A CB 1.883 21.064 19.000 0.302 0.000 1.282 94 A HN 0.068 nan 8.150 nan 0.000 0.412 95 I N 0.697 121.405 120.570 0.230 0.000 2.769 95 I HA 0.579 4.920 4.170 0.285 0.000 0.298 95 I C -1.413 174.729 176.117 0.041 0.000 1.128 95 I CA -1.165 60.116 61.300 -0.031 0.000 1.031 95 I CB 1.736 39.643 38.000 -0.155 0.000 1.235 95 I HN 0.622 nan 8.210 nan 0.000 0.423 96 I N 6.972 127.498 120.570 -0.074 0.000 2.353 96 I HA 0.391 4.733 4.170 0.285 0.000 0.293 96 I C -0.765 175.349 176.117 -0.004 0.000 0.992 96 I CA -0.669 60.624 61.300 -0.012 0.000 1.268 96 I CB 1.573 39.517 38.000 -0.093 0.000 1.387 96 I HN 0.162 nan 8.210 nan 0.000 0.478 97 V N 5.386 125.316 119.914 0.027 0.000 2.604 97 V HA 0.324 4.615 4.120 0.285 0.000 0.305 97 V C 0.005 176.126 176.094 0.045 0.000 1.043 97 V CA -0.840 61.491 62.300 0.052 0.000 0.888 97 V CB 1.752 33.620 31.823 0.075 0.000 0.995 97 V HN 0.565 nan 8.190 nan 0.000 0.429 98 H N 2.463 121.597 119.070 0.106 0.000 2.732 98 H HA 0.181 4.910 4.556 0.289 0.000 0.351 98 H C 1.091 176.498 175.328 0.132 0.000 1.090 98 H CA 0.942 57.066 56.048 0.127 0.000 1.431 98 H CB 1.856 31.701 29.762 0.138 0.000 1.447 98 H HN 0.851 nan 8.280 nan 0.000 0.582 99 G N 2.680 111.670 108.800 0.317 0.000 2.662 99 G HA2 -0.172 3.959 3.960 0.285 0.000 0.212 99 G HA3 -0.172 3.959 3.960 0.285 0.000 0.212 99 G C 1.437 176.471 174.900 0.222 0.000 1.141 99 G CA -0.223 45.011 45.100 0.223 0.000 0.797 99 G HN 0.547 nan 8.290 nan 0.000 0.531 100 F N 2.364 122.390 119.950 0.127 0.000 2.161 100 F HA 0.005 4.623 4.527 0.151 0.000 0.300 100 F C -0.067 175.747 175.800 0.023 0.000 1.089 100 F CA 1.038 59.071 58.000 0.055 0.000 1.282 100 F CB -0.411 38.591 39.000 0.003 0.000 1.010 100 F HN 0.129 nan 8.300 nan 0.000 0.485 101 P HA 0.191 nan 4.420 nan 0.000 0.242 101 P C 0.017 177.326 177.300 0.014 0.000 1.197 101 P CA 1.110 64.255 63.100 0.076 0.000 0.765 101 P CB -0.155 31.605 31.700 0.099 0.000 0.936 102 G N -0.982 107.820 108.800 0.004 0.000 2.592 102 G HA2 0.044 4.175 3.960 0.285 0.000 0.684 102 G HA3 0.044 4.175 3.960 0.285 0.000 0.684 102 G C 0.744 175.653 174.900 0.014 0.000 1.291 102 G CA -0.449 44.641 45.100 -0.016 0.000 0.891 102 G HN 0.100 nan 8.290 nan 0.000 0.544 103 A N -0.432 122.392 122.820 0.006 0.000 1.898 103 A HA 0.100 4.591 4.320 0.285 0.000 0.216 103 A C 2.178 179.774 177.584 0.020 0.000 1.181 103 A CA 2.588 54.635 52.037 0.016 0.000 0.620 103 A CB -0.625 18.381 19.000 0.010 0.000 0.819 103 A HN 1.438 nan 8.150 nan 0.000 0.442 104 D N -0.013 120.396 120.400 0.015 0.000 2.117 104 D HA -0.111 4.700 4.640 0.285 0.000 0.197 104 D C 1.816 178.132 176.300 0.027 0.000 0.987 104 D CA 1.738 55.749 54.000 0.018 0.000 0.829 104 D CB -0.953 39.854 40.800 0.013 0.000 0.961 104 D HN 0.292 nan 8.370 nan 0.000 0.460 105 S N -0.319 115.400 115.700 0.033 0.000 2.383 105 S HA -0.063 4.578 4.470 0.285 0.000 0.227 105 S C 2.219 176.852 174.600 0.054 0.000 1.026 105 S CA 0.836 59.064 58.200 0.046 0.000 0.981 105 S CB -0.188 63.046 63.200 0.056 0.000 0.818 105 S HN 0.213 nan 8.310 nan 0.000 0.472 106 V N 1.833 121.778 119.914 0.052 0.000 2.379 106 V HA -0.092 4.199 4.120 0.285 0.000 0.245 106 V C 2.474 178.592 176.094 0.040 0.000 1.044 106 V CA 1.663 63.993 62.300 0.050 0.000 1.036 106 V CB -0.601 31.249 31.823 0.044 0.000 0.664 106 V HN 0.275 nan 8.190 nan 0.000 0.453 107 R N 1.491 122.010 120.500 0.033 0.000 2.091 107 R HA -0.132 4.379 4.340 0.285 0.000 0.238 107 R C 2.143 178.465 176.300 0.036 0.000 1.136 107 R CA 1.966 58.084 56.100 0.029 0.000 0.959 107 R CB -1.099 29.215 30.300 0.023 0.000 0.856 107 R HN 0.435 nan 8.270 nan 0.000 0.437 108 A N -0.309 122.535 122.820 0.040 0.000 1.917 108 A HA -0.227 4.264 4.320 0.285 0.000 0.219 108 A C 2.548 180.169 177.584 0.062 0.000 1.182 108 A CA 1.859 53.923 52.037 0.046 0.000 0.633 108 A CB -1.135 17.891 19.000 0.043 0.000 0.819 108 A HN 0.575 nan 8.150 nan 0.000 0.448 109 C N -1.050 118.291 119.300 0.068 0.000 2.466 109 C HA 0.046 4.677 4.460 0.285 0.000 0.278 109 C C 2.596 177.654 174.990 0.113 0.000 1.288 109 C CA 0.751 59.825 59.018 0.095 0.000 1.722 109 C CB -1.518 26.273 27.740 0.086 0.000 2.017 109 C HN 0.631 nan 8.230 nan 0.000 0.488 110 L N 1.515 122.780 121.223 0.070 0.000 2.043 110 L HA -0.202 4.309 4.340 0.285 0.000 0.212 110 L C 2.380 179.279 176.870 0.048 0.000 1.075 110 L CA 1.441 56.309 54.840 0.046 0.000 0.752 110 L CB -0.777 41.293 42.059 0.017 0.000 0.891 110 L HN 0.428 nan 8.230 nan 0.000 0.432 111 N N -0.208 118.523 118.700 0.052 0.000 2.043 111 N HA -0.154 4.757 4.740 0.285 0.000 0.193 111 N C 1.870 177.418 175.510 0.063 0.000 1.037 111 N CA 1.479 54.556 53.050 0.046 0.000 0.851 111 N CB -0.633 37.880 38.487 0.043 0.000 1.027 111 N HN 0.126 nan 8.380 nan 0.000 0.422 112 V N 1.573 121.553 119.914 0.110 0.000 2.358 112 V HA -0.158 4.133 4.120 0.285 0.000 0.246 112 V C 2.447 178.640 176.094 0.165 0.000 1.047 112 V CA 1.674 64.074 62.300 0.166 0.000 1.035 112 V CB -1.079 30.882 31.823 0.230 0.000 0.658 112 V HN 0.294 nan 8.190 nan 0.000 0.452 113 A N -0.149 122.775 122.820 0.174 0.000 1.883 113 A HA -0.308 4.183 4.320 0.285 0.000 0.217 113 A C 2.317 179.815 177.584 -0.144 0.000 1.186 113 A CA 2.175 54.169 52.037 -0.071 0.000 0.624 113 A CB -0.557 18.452 19.000 0.015 0.000 0.822 113 A HN 0.636 nan 8.150 nan 0.000 0.444 114 E N -0.434 119.733 120.200 -0.054 0.000 2.077 114 E HA -0.250 4.271 4.350 0.285 0.000 0.193 114 E C 2.027 178.594 176.600 -0.055 0.000 0.989 114 E CA 1.323 57.689 56.400 -0.057 0.000 0.800 114 E CB -0.171 29.512 29.700 -0.027 0.000 0.746 114 E HN 0.766 nan 8.360 nan 0.000 0.452 115 E N -0.319 119.865 120.200 -0.028 0.000 2.150 115 E HA -0.156 4.365 4.350 0.285 0.000 0.193 115 E C 1.577 178.155 176.600 -0.037 0.000 0.985 115 E CA 1.109 57.501 56.400 -0.015 0.000 0.814 115 E CB 0.086 29.799 29.700 0.020 0.000 0.752 115 E HN 0.346 nan 8.360 nan 0.000 0.466 116 M N -0.932 118.619 119.600 -0.083 0.000 2.356 116 M HA 0.236 4.887 4.480 0.285 0.000 0.262 116 M C 0.734 176.918 176.300 -0.193 0.000 1.097 116 M CA 0.473 55.703 55.300 -0.117 0.000 0.991 116 M CB 1.479 34.026 32.600 -0.089 0.000 1.450 116 M HN 0.195 nan 8.290 nan 0.000 0.495 117 G N 2.480 111.167 108.800 -0.189 0.000 2.256 117 G HA2 -0.197 3.934 3.960 0.285 0.000 0.272 117 G HA3 -0.197 3.934 3.960 0.285 0.000 0.272 117 G C -0.296 174.450 174.900 -0.257 0.000 1.076 117 G CA -0.091 44.903 45.100 -0.177 0.000 0.882 117 G HN 0.366 nan 8.290 nan 0.000 0.497 118 R N -0.772 119.496 120.500 -0.388 0.000 2.922 118 R HA 0.759 5.270 4.340 0.285 0.000 0.256 118 R C -0.391 175.741 176.300 -0.281 0.000 1.138 118 R CA -0.906 54.908 56.100 -0.476 0.000 0.995 118 R CB 0.868 30.431 30.300 -1.228 0.000 1.226 118 R HN 0.272 nan 8.270 nan 0.000 0.481 119 E N 0.684 120.802 120.200 -0.138 0.000 2.227 119 E HA 0.400 4.921 4.350 0.285 0.000 0.268 119 E C -0.711 175.961 176.600 0.121 0.000 0.907 119 E CA -0.964 55.417 56.400 -0.030 0.000 0.786 119 E CB 2.777 32.464 29.700 -0.022 0.000 1.191 119 E HN 0.129 nan 8.360 nan 0.000 0.411 120 V N 3.058 122.999 119.914 0.044 0.000 2.427 120 V HA 0.339 4.630 4.120 0.285 0.000 0.286 120 V C -0.444 175.624 176.094 -0.043 0.000 1.034 120 V CA -0.458 61.897 62.300 0.092 0.000 0.893 120 V CB 0.355 32.203 31.823 0.042 0.000 0.982 120 V HN 0.482 nan 8.190 nan 0.000 0.452 121 F N 4.717 124.643 119.950 -0.039 0.000 2.415 121 F HA 0.521 5.218 4.527 0.283 0.000 0.348 121 F C -0.067 175.670 175.800 -0.105 0.000 1.119 121 F CA -0.591 57.363 58.000 -0.076 0.000 1.069 121 F CB 1.695 40.683 39.000 -0.021 0.000 1.124 121 F HN 0.297 nan 8.300 nan 0.000 0.472 122 L N 5.668 126.843 121.223 -0.081 0.000 2.257 122 L HA 0.444 4.956 4.340 0.285 0.000 0.290 122 L C -0.931 175.988 176.870 0.082 0.000 1.044 122 L CA -0.678 54.138 54.840 -0.040 0.000 0.810 122 L CB 0.774 42.735 42.059 -0.163 0.000 1.193 122 L HN 0.508 nan 8.230 nan 0.000 0.425 123 L N 5.131 126.397 121.223 0.072 0.000 2.315 123 L HA 0.346 4.858 4.340 0.285 0.000 0.283 123 L C 1.120 178.082 176.870 0.154 0.000 1.089 123 L CA 0.937 55.819 54.840 0.070 0.000 0.833 123 L CB 0.820 42.816 42.059 -0.105 0.000 1.170 123 L HN 0.918 nan 8.230 nan 0.000 0.442 124 T N 0.808 115.468 114.554 0.177 0.000 3.045 124 T HA 0.213 4.734 4.350 0.285 0.000 0.239 124 T C 0.498 175.300 174.700 0.171 0.000 1.008 124 T CA 0.127 62.342 62.100 0.192 0.000 1.143 124 T CB -0.014 68.963 68.868 0.182 0.000 0.894 124 T HN 0.563 nan 8.240 nan 0.000 0.451 125 E N -0.025 120.252 120.200 0.129 0.000 2.293 125 E HA 0.566 5.087 4.350 0.285 0.000 0.270 125 E C -1.183 175.477 176.600 0.100 0.000 0.879 125 E CA -0.808 55.655 56.400 0.105 0.000 0.756 125 E CB 2.013 31.747 29.700 0.057 0.000 1.208 125 E HN 0.285 nan 8.360 nan 0.000 0.428 126 M N 1.505 121.174 119.600 0.115 0.000 2.494 126 M HA 0.211 4.862 4.480 0.285 0.000 0.300 126 M C 1.129 177.493 176.300 0.107 0.000 1.189 126 M CA -0.356 55.038 55.300 0.158 0.000 0.982 126 M CB 1.560 34.353 32.600 0.322 0.000 1.534 126 M HN 0.692 nan 8.290 nan 0.000 0.488 127 S N -1.422 114.375 115.700 0.163 0.000 2.503 127 S HA 0.025 4.667 4.470 0.285 0.000 0.217 127 S C 0.560 175.210 174.600 0.082 0.000 0.999 127 S CA -0.183 58.068 58.200 0.086 0.000 0.914 127 S CB -0.419 62.819 63.200 0.064 0.000 0.782 127 S HN 0.767 nan 8.310 nan 0.000 0.520 128 H N 0.887 119.958 119.070 0.002 0.000 2.508 128 H HA 0.453 5.181 4.556 0.286 0.000 0.358 128 H C -2.408 172.914 175.328 -0.010 0.000 1.212 128 H CA -1.951 54.096 56.048 -0.002 0.000 1.356 128 H CB -0.322 29.444 29.762 0.006 0.000 1.525 128 H HN -0.098 nan 8.280 nan 0.000 0.578 129 P HA -0.085 nan 4.420 nan 0.000 0.216 129 P C 1.734 178.877 177.300 -0.263 0.000 1.150 129 P CA 2.228 65.239 63.100 -0.148 0.000 0.837 129 P CB -0.386 31.285 31.700 -0.048 0.000 0.786 130 G N 0.079 108.709 108.800 -0.284 0.000 2.479 130 G HA2 -0.238 3.893 3.960 0.285 0.000 0.220 130 G HA3 -0.238 3.893 3.960 0.285 0.000 0.220 130 G C 1.579 176.248 174.900 -0.385 0.000 1.115 130 G CA 0.742 45.702 45.100 -0.234 0.000 0.757 130 G HN 0.343 nan 8.290 nan 0.000 0.560 131 A N 0.761 123.131 122.820 -0.749 0.000 2.076 131 A HA -0.023 4.469 4.320 0.285 0.000 0.220 131 A C 2.094 179.547 177.584 -0.219 0.000 1.160 131 A CA 1.670 53.465 52.037 -0.403 0.000 0.653 131 A CB -0.271 18.516 19.000 -0.354 0.000 0.801 131 A HN 0.495 nan 8.150 nan 0.000 0.455 132 E N -0.715 119.347 120.200 -0.230 0.000 2.204 132 E HA -0.130 4.391 4.350 0.285 0.000 0.194 132 E C 1.921 178.392 176.600 -0.215 0.000 0.989 132 E CA 1.008 57.304 56.400 -0.172 0.000 0.824 132 E CB -0.227 29.382 29.700 -0.151 0.000 0.756 132 E HN 0.699 nan 8.360 nan 0.000 0.477 133 M N -0.690 118.713 119.600 -0.328 0.000 2.099 133 M HA -0.109 4.542 4.480 0.285 0.000 0.262 133 M C 1.166 177.022 176.300 -0.739 0.000 1.067 133 M CA 1.708 56.627 55.300 -0.635 0.000 1.124 133 M CB 0.067 32.131 32.600 -0.893 0.000 1.353 133 M HN 0.117 nan 8.290 nan 0.000 0.410 134 F N -1.929 117.991 119.950 -0.050 0.000 2.570 134 F HA 0.255 4.861 4.527 0.132 0.000 0.290 134 F C 1.791 177.620 175.800 0.048 0.000 0.910 134 F CA -0.296 57.701 58.000 -0.005 0.000 1.119 134 F CB -0.290 38.650 39.000 -0.100 0.000 0.922 134 F HN -0.118 nan 8.300 nan 0.000 0.703 135 I N 0.431 121.057 120.570 0.093 0.000 2.202 135 I HA -0.269 4.072 4.170 0.285 0.000 0.242 135 I C 2.560 178.774 176.117 0.163 0.000 1.091 135 I CA 1.526 62.897 61.300 0.118 0.000 1.368 135 I CB -0.397 37.620 38.000 0.029 0.000 1.058 135 I HN 0.238 nan 8.210 nan 0.000 0.410 136 Q N 1.103 120.944 119.800 0.068 0.000 2.096 136 Q HA -0.201 4.310 4.340 0.285 0.000 0.204 136 Q C 2.153 178.194 176.000 0.068 0.000 0.982 136 Q CA 2.035 57.864 55.803 0.043 0.000 0.850 136 Q CB -0.315 28.414 28.738 -0.015 0.000 0.901 136 Q HN 0.558 nan 8.270 nan 0.000 0.422 137 G N -0.571 108.282 108.800 0.088 0.000 2.509 137 G HA2 -0.071 4.060 3.960 0.285 0.000 0.218 137 G HA3 -0.071 4.060 3.960 0.285 0.000 0.218 137 G C 1.157 176.122 174.900 0.109 0.000 1.124 137 G CA 0.630 45.781 45.100 0.086 0.000 0.776 137 G HN 0.457 nan 8.290 nan 0.000 0.547 138 A N 0.197 123.121 122.820 0.174 0.000 2.220 138 A HA 0.678 5.169 4.320 0.285 0.000 0.211 138 A C 2.495 180.156 177.584 0.127 0.000 1.176 138 A CA 1.209 53.336 52.037 0.150 0.000 0.834 138 A CB -0.126 19.003 19.000 0.216 0.000 0.868 138 A HN 0.456 nan 8.150 nan 0.000 0.488 139 A N 0.810 123.708 122.820 0.130 0.000 1.902 139 A HA -0.187 4.304 4.320 0.285 0.000 0.217 139 A C 1.694 179.320 177.584 0.070 0.000 1.181 139 A CA 2.023 54.128 52.037 0.113 0.000 0.623 139 A CB -0.525 18.528 19.000 0.088 0.000 0.818 139 A HN 0.397 nan 8.150 nan 0.000 0.443 140 D N -0.765 119.659 120.400 0.040 0.000 2.097 140 D HA -0.148 4.663 4.640 0.285 0.000 0.195 140 D C 1.916 178.229 176.300 0.022 0.000 0.989 140 D CA 1.526 55.535 54.000 0.015 0.000 0.827 140 D CB -0.328 40.472 40.800 0.000 0.000 0.966 140 D HN 0.715 nan 8.370 nan 0.000 0.456 141 E N 0.015 120.232 120.200 0.029 0.000 2.110 141 E HA -0.133 4.388 4.350 0.285 0.000 0.193 141 E C 2.152 178.775 176.600 0.038 0.000 0.988 141 E CA 0.555 56.968 56.400 0.022 0.000 0.804 141 E CB -0.052 29.653 29.700 0.009 0.000 0.745 141 E HN 0.260 nan 8.360 nan 0.000 0.458 142 I N 0.843 121.450 120.570 0.063 0.000 2.179 142 I HA -0.266 4.075 4.170 0.285 0.000 0.242 142 I C 2.583 178.774 176.117 0.125 0.000 1.088 142 I CA 1.004 62.361 61.300 0.096 0.000 1.357 142 I CB -0.372 37.714 38.000 0.144 0.000 1.051 142 I HN 0.181 nan 8.210 nan 0.000 0.409 143 A N 0.775 123.662 122.820 0.111 0.000 1.908 143 A HA -0.233 4.258 4.320 0.285 0.000 0.218 143 A C 2.412 180.046 177.584 0.082 0.000 1.181 143 A CA 1.641 53.740 52.037 0.103 0.000 0.627 143 A CB -0.620 18.370 19.000 -0.017 0.000 0.818 143 A HN 0.312 nan 8.150 nan 0.000 0.445 144 R N -1.438 119.088 120.500 0.044 0.000 2.096 144 R HA -0.082 4.429 4.340 0.285 0.000 0.235 144 R C 2.341 178.675 176.300 0.057 0.000 1.127 144 R CA 1.467 57.588 56.100 0.034 0.000 0.968 144 R CB -0.366 29.943 30.300 0.015 0.000 0.861 144 R HN 0.722 nan 8.270 nan 0.000 0.440 145 M N 0.021 119.660 119.600 0.064 0.000 2.108 145 M HA -0.132 4.519 4.480 0.285 0.000 0.261 145 M C 2.031 178.385 176.300 0.090 0.000 1.066 145 M CA 2.191 57.528 55.300 0.062 0.000 1.107 145 M CB -0.413 32.218 32.600 0.052 0.000 1.356 145 M HN 0.242 nan 8.290 nan 0.000 0.406 146 G N -0.199 108.692 108.800 0.152 0.000 2.476 146 G HA2 -0.211 3.920 3.960 0.285 0.000 0.218 146 G HA3 -0.211 3.920 3.960 0.285 0.000 0.218 146 G C 1.324 176.343 174.900 0.197 0.000 1.164 146 G CA 1.252 46.472 45.100 0.201 0.000 0.768 146 G HN 0.422 nan 8.290 nan 0.000 0.560 147 V N 1.385 121.415 119.914 0.193 0.000 2.295 147 V HA -0.171 4.120 4.120 0.285 0.000 0.246 147 V C 2.592 178.733 176.094 0.078 0.000 1.049 147 V CA 2.197 64.575 62.300 0.131 0.000 1.024 147 V CB -0.485 31.379 31.823 0.067 0.000 0.648 147 V HN 0.276 nan 8.190 nan 0.000 0.447 148 D N 0.151 120.587 120.400 0.060 0.000 2.149 148 D HA -0.137 4.674 4.640 0.285 0.000 0.198 148 D C 1.959 178.280 176.300 0.035 0.000 0.990 148 D CA 1.280 55.303 54.000 0.039 0.000 0.839 148 D CB -0.197 40.621 40.800 0.030 0.000 0.948 148 D HN 0.360 nan 8.370 nan 0.000 0.460 149 L N -0.674 120.573 121.223 0.040 0.000 2.554 149 L HA 0.115 4.626 4.340 0.285 0.000 0.226 149 L C 1.450 178.331 176.870 0.018 0.000 1.137 149 L CA 0.477 55.333 54.840 0.026 0.000 0.863 149 L CB -0.105 41.968 42.059 0.022 0.000 0.985 149 L HN 0.136 nan 8.230 nan 0.000 0.451 150 G N 0.157 108.976 108.800 0.031 0.000 2.136 150 G HA2 -0.244 3.887 3.960 0.285 0.000 0.242 150 G HA3 -0.244 3.887 3.960 0.285 0.000 0.242 150 G C 0.243 175.144 174.900 0.001 0.000 0.989 150 G CA 0.032 45.145 45.100 0.022 0.000 0.682 150 G HN 0.091 nan 8.290 nan 0.000 0.522 151 V N 0.192 120.099 119.914 -0.010 0.000 2.599 151 V HA 0.204 4.495 4.120 0.285 0.000 0.300 151 V C 1.444 177.489 176.094 -0.081 0.000 1.034 151 V CA 1.317 63.535 62.300 -0.137 0.000 1.115 151 V CB 1.344 32.990 31.823 -0.295 0.000 0.934 151 V HN 0.436 nan 8.190 nan 0.000 0.485 152 K N 2.539 122.845 120.400 -0.157 0.000 2.373 152 K HA 0.269 4.760 4.320 0.285 0.000 0.200 152 K C -0.010 176.557 176.600 -0.055 0.000 1.054 152 K CA -0.043 56.237 56.287 -0.011 0.000 1.065 152 K CB 0.431 32.909 32.500 -0.037 0.000 0.886 152 K HN 0.612 nan 8.250 nan 0.000 0.546 153 N N 0.464 118.899 118.700 -0.443 0.000 2.296 153 N HA 0.309 5.220 4.740 0.285 0.000 0.294 153 N C -1.404 173.748 175.510 -0.596 0.000 1.033 153 N CA -0.358 52.363 53.050 -0.547 0.000 0.839 153 N CB 1.603 39.236 38.487 -1.424 0.000 1.395 153 N HN -0.087 nan 8.380 nan 0.000 0.479 154 Y N -0.461 119.838 120.300 -0.001 0.000 2.581 154 Y HA 0.535 5.254 4.550 0.281 0.000 0.345 154 Y C -0.259 175.752 175.900 0.185 0.000 1.036 154 Y CA -0.965 57.194 58.100 0.098 0.000 1.042 154 Y CB 1.949 40.432 38.460 0.039 0.000 1.289 154 Y HN 0.079 nan 8.280 nan 0.000 0.471 155 V N 1.299 121.389 119.914 0.293 0.000 2.588 155 V HA 0.951 5.242 4.120 0.285 0.000 0.304 155 V C -0.137 176.033 176.094 0.128 0.000 1.042 155 V CA -0.539 61.865 62.300 0.172 0.000 0.877 155 V CB 1.452 33.339 31.823 0.107 0.000 0.996 155 V HN 0.951 nan 8.190 nan 0.000 0.425 156 G N 3.921 112.766 108.800 0.075 0.000 2.684 156 G HA2 0.780 4.911 3.960 0.285 0.000 0.290 156 G HA3 0.780 4.911 3.960 0.285 0.000 0.290 156 G C -3.396 171.517 174.900 0.021 0.000 1.425 156 G CA -1.344 43.785 45.100 0.049 0.000 0.822 156 G HN 0.483 nan 8.290 nan 0.000 0.482 157 P HA 0.215 nan 4.420 nan 0.000 0.293 157 P C 0.598 177.896 177.300 -0.005 0.000 1.300 157 P CA -0.126 62.977 63.100 0.004 0.000 0.792 157 P CB 2.143 33.847 31.700 0.007 0.000 0.925 158 S N 2.908 118.598 115.700 -0.017 0.000 2.423 158 S HA -0.102 4.539 4.470 0.285 0.000 0.231 158 S C 1.600 176.196 174.600 -0.007 0.000 1.014 158 S CA 1.993 60.182 58.200 -0.018 0.000 0.965 158 S CB -0.951 62.206 63.200 -0.070 0.000 0.785 158 S HN 0.614 nan 8.310 nan 0.000 0.495 159 T N -0.596 113.951 114.554 -0.011 0.000 3.072 159 T HA 0.146 4.667 4.350 0.285 0.000 0.266 159 T C 0.796 175.491 174.700 -0.009 0.000 1.127 159 T CA 0.265 62.360 62.100 -0.008 0.000 1.107 159 T CB -0.250 68.613 68.868 -0.007 0.000 0.910 159 T HN 0.336 nan 8.240 nan 0.000 0.513 160 R N 1.093 121.586 120.500 -0.012 0.000 2.585 160 R HA 0.280 4.791 4.340 0.285 0.000 0.278 160 R C -2.534 173.747 176.300 -0.032 0.000 1.663 160 R CA -1.767 54.319 56.100 -0.023 0.000 1.592 160 R CB 1.396 31.673 30.300 -0.037 0.000 1.200 160 R HN 0.135 nan 8.270 nan 0.000 0.611 161 P HA -0.252 nan 4.420 nan 0.000 0.218 161 P C 1.334 178.539 177.300 -0.158 0.000 1.148 161 P CA 1.190 64.306 63.100 0.027 0.000 0.822 161 P CB 0.331 32.123 31.700 0.153 0.000 0.784 162 E N 0.111 120.239 120.200 -0.120 0.000 2.106 162 E HA -0.190 4.331 4.350 0.285 0.000 0.192 162 E C 1.752 178.227 176.600 -0.208 0.000 0.984 162 E CA 1.213 57.509 56.400 -0.172 0.000 0.806 162 E CB -0.667 28.981 29.700 -0.088 0.000 0.750 162 E HN 0.141 nan 8.360 nan 0.000 0.458 163 R N 0.365 120.775 120.500 -0.151 0.000 2.090 163 R HA 0.024 4.535 4.340 0.285 0.000 0.228 163 R C 2.515 178.712 176.300 -0.171 0.000 1.110 163 R CA 0.722 56.744 56.100 -0.130 0.000 0.973 163 R CB -1.067 29.187 30.300 -0.076 0.000 0.869 163 R HN 0.253 nan 8.270 nan 0.000 0.440 164 L N 0.926 122.031 121.223 -0.198 0.000 2.083 164 L HA -0.081 4.430 4.340 0.285 0.000 0.209 164 L C 2.392 179.019 176.870 -0.405 0.000 1.083 164 L CA 1.715 56.433 54.840 -0.202 0.000 0.752 164 L CB -0.717 41.290 42.059 -0.086 0.000 0.899 164 L HN 0.087 nan 8.230 nan 0.000 0.433 165 S N -0.854 114.359 115.700 -0.811 0.000 2.368 165 S HA -0.247 4.394 4.470 0.285 0.000 0.225 165 S C 2.273 176.623 174.600 -0.417 0.000 1.030 165 S CA 1.351 58.936 58.200 -1.025 0.000 0.999 165 S CB -0.329 62.148 63.200 -1.205 0.000 0.844 165 S HN 0.486 nan 8.310 nan 0.000 0.459 166 R N 0.943 121.264 120.500 -0.298 0.000 2.091 166 R HA 0.001 4.512 4.340 0.285 0.000 0.238 166 R C 2.167 178.377 176.300 -0.149 0.000 1.136 166 R CA 1.679 57.674 56.100 -0.175 0.000 0.959 166 R CB -1.210 29.012 30.300 -0.130 0.000 0.856 166 R HN 0.486 nan 8.270 nan 0.000 0.437 167 L N 0.566 121.697 121.223 -0.154 0.000 2.046 167 L HA -0.078 4.433 4.340 0.285 0.000 0.208 167 L C 2.277 179.046 176.870 -0.169 0.000 1.077 167 L CA 2.080 56.835 54.840 -0.142 0.000 0.747 167 L CB -0.742 41.253 42.059 -0.107 0.000 0.896 167 L HN 0.166 nan 8.230 nan 0.000 0.432 168 R N 0.316 120.732 120.500 -0.141 0.000 2.091 168 R HA -0.176 4.335 4.340 0.285 0.000 0.238 168 R C 2.104 178.351 176.300 -0.088 0.000 1.136 168 R CA 2.043 58.088 56.100 -0.092 0.000 0.959 168 R CB -0.617 29.685 30.300 0.005 0.000 0.856 168 R HN 0.596 nan 8.270 nan 0.000 0.437 169 E N -0.222 119.923 120.200 -0.092 0.000 2.085 169 E HA -0.184 4.337 4.350 0.285 0.000 0.194 169 E C 2.028 178.581 176.600 -0.079 0.000 0.994 169 E CA 1.754 58.113 56.400 -0.068 0.000 0.801 169 E CB -0.207 29.451 29.700 -0.069 0.000 0.743 169 E HN 0.400 nan 8.360 nan 0.000 0.453 170 I N 1.246 121.752 120.570 -0.107 0.000 2.202 170 I HA -0.229 4.112 4.170 0.285 0.000 0.242 170 I C 2.596 178.628 176.117 -0.141 0.000 1.091 170 I CA 1.019 62.254 61.300 -0.109 0.000 1.368 170 I CB -0.339 37.594 38.000 -0.113 0.000 1.058 170 I HN 0.191 nan 8.210 nan 0.000 0.410 171 I N -1.114 119.317 120.570 -0.231 0.000 3.059 171 I HA 0.321 4.663 4.170 0.285 0.000 0.270 171 I C 1.065 177.102 176.117 -0.134 0.000 1.238 171 I CA 0.456 61.577 61.300 -0.298 0.000 1.478 171 I CB -0.724 36.860 38.000 -0.695 0.000 1.097 171 I HN 0.250 nan 8.210 nan 0.000 0.455 172 G N 1.532 110.278 108.800 -0.090 0.000 2.746 172 G HA2 -0.229 3.902 3.960 0.285 0.000 0.685 172 G HA3 -0.229 3.902 3.960 0.285 0.000 0.685 172 G C -0.100 174.796 174.900 -0.008 0.000 1.350 172 G CA 0.060 45.140 45.100 -0.033 0.000 0.837 172 G HN 0.424 nan 8.290 nan 0.000 0.564 173 Q N -0.510 119.298 119.800 0.014 0.000 2.291 173 Q HA -0.036 4.475 4.340 0.285 0.000 0.205 173 Q C 1.767 177.798 176.000 0.053 0.000 0.970 173 Q CA 1.516 57.339 55.803 0.034 0.000 0.876 173 Q CB 0.035 28.793 28.738 0.033 0.000 0.935 173 Q HN 0.608 nan 8.270 nan 0.000 0.455 174 D N 0.279 120.708 120.400 0.049 0.000 2.183 174 D HA -0.013 4.798 4.640 0.285 0.000 0.203 174 D C 0.320 176.680 176.300 0.100 0.000 0.969 174 D CA 0.474 54.513 54.000 0.064 0.000 0.842 174 D CB 0.094 40.922 40.800 0.047 0.000 0.957 174 D HN -0.028 nan 8.370 nan 0.000 0.484 175 S N -0.024 115.739 115.700 0.105 0.000 2.593 175 S HA 0.185 4.826 4.470 0.285 0.000 0.269 175 S C -0.143 174.598 174.600 0.236 0.000 1.334 175 S CA -0.507 57.799 58.200 0.177 0.000 1.015 175 S CB 0.622 63.917 63.200 0.158 0.000 0.912 175 S HN 0.080 nan 8.310 nan 0.000 0.541 176 F N 2.373 122.384 119.950 0.102 0.000 2.420 176 F HA 0.642 5.340 4.527 0.286 0.000 0.342 176 F C -0.781 175.123 175.800 0.175 0.000 1.113 176 F CA -1.138 56.920 58.000 0.097 0.000 1.059 176 F CB 0.903 39.924 39.000 0.035 0.000 1.128 176 F HN 0.322 nan 8.300 nan 0.000 0.475 177 L N 8.651 129.660 121.223 -0.357 0.000 2.406 177 L HA 0.612 5.123 4.340 0.285 0.000 0.272 177 L C -1.169 175.520 176.870 -0.302 0.000 0.980 177 L CA -0.726 54.024 54.840 -0.150 0.000 0.831 177 L CB 1.410 43.440 42.059 -0.048 0.000 1.253 177 L HN 0.574 nan 8.230 nan 0.000 0.406 178 I N 0.899 121.407 120.570 -0.103 0.000 2.693 178 I HA 0.836 5.177 4.170 0.285 0.000 0.303 178 I C -0.662 175.430 176.117 -0.041 0.000 1.025 178 I CA -0.535 60.703 61.300 -0.104 0.000 1.086 178 I CB 2.203 40.170 38.000 -0.055 0.000 1.268 178 I HN 0.616 nan 8.210 nan 0.000 0.440 179 S N 5.745 121.404 115.700 -0.068 0.000 2.677 179 S HA 0.672 5.313 4.470 0.285 0.000 0.283 179 S C -2.832 171.704 174.600 -0.107 0.000 1.159 179 S CA -1.059 57.105 58.200 -0.061 0.000 1.001 179 S CB 1.783 64.956 63.200 -0.045 0.000 1.032 179 S HN 0.664 nan 8.310 nan 0.000 0.487 180 P HA 0.624 nan 4.420 nan 0.000 0.286 180 P C 0.436 177.677 177.300 -0.099 0.000 1.292 180 P CA 0.003 63.035 63.100 -0.113 0.000 0.842 180 P CB 1.208 32.869 31.700 -0.065 0.000 1.207 181 G N -1.459 107.275 108.800 -0.109 0.000 2.144 181 G HA2 -0.132 3.999 3.960 0.285 0.000 0.218 181 G HA3 -0.132 3.999 3.960 0.285 0.000 0.218 181 G C -0.312 174.517 174.900 -0.118 0.000 0.988 181 G CA -0.104 44.950 45.100 -0.078 0.000 0.659 181 G HN 0.478 nan 8.290 nan 0.000 0.522 182 V N 0.293 120.061 119.914 -0.244 0.000 2.509 182 V HA 0.777 5.068 4.120 0.285 0.000 0.284 182 V C 1.586 177.588 176.094 -0.153 0.000 1.047 182 V CA 0.754 62.872 62.300 -0.303 0.000 0.952 182 V CB 0.589 31.964 31.823 -0.747 0.000 0.988 182 V HN 1.981 nan 8.190 nan 0.000 0.469 183 G N 4.263 113.080 108.800 0.029 0.000 3.127 183 G HA2 -0.201 3.930 3.960 0.285 0.000 0.280 183 G HA3 -0.201 3.930 3.960 0.285 0.000 0.280 183 G C 1.146 176.073 174.900 0.045 0.000 1.491 183 G CA 0.477 45.653 45.100 0.126 0.000 1.029 183 G HN 1.428 nan 8.290 nan 0.000 0.582 184 A N -0.182 122.656 122.820 0.029 0.000 1.903 184 A HA -0.094 4.397 4.320 0.285 0.000 0.219 184 A C 2.249 179.833 177.584 0.000 0.000 1.191 184 A CA 2.715 54.752 52.037 0.000 0.000 0.638 184 A CB -0.638 18.348 19.000 -0.023 0.000 0.823 184 A HN 0.815 nan 8.150 nan 0.000 0.451 185 Q N -2.178 117.619 119.800 -0.005 0.000 2.451 185 Q HA 0.269 4.780 4.340 0.285 0.000 0.206 185 Q C 1.240 177.240 176.000 -0.001 0.000 0.947 185 Q CA 0.471 56.274 55.803 0.000 0.000 0.937 185 Q CB 0.184 28.923 28.738 0.001 0.000 1.025 185 Q HN 0.926 nan 8.270 nan 0.000 0.511 186 G N 0.016 108.815 108.800 -0.001 0.000 2.231 186 G HA2 -0.199 3.932 3.960 0.285 0.000 0.206 186 G HA3 -0.199 3.932 3.960 0.285 0.000 0.206 186 G C 0.414 175.314 174.900 0.000 0.000 0.996 186 G CA -0.511 44.591 45.100 0.002 0.000 0.645 186 G HN 0.511 nan 8.290 nan 0.000 0.498 187 G N 0.137 108.929 108.800 -0.015 0.000 2.491 187 G HA2 0.429 4.560 3.960 0.285 0.000 0.238 187 G HA3 0.429 4.560 3.960 0.285 0.000 0.238 187 G C -0.432 174.464 174.900 -0.006 0.000 1.277 187 G CA 0.725 45.813 45.100 -0.020 0.000 0.851 187 G HN 0.445 nan 8.290 nan 0.000 0.573 188 D N 1.467 121.871 120.400 0.006 0.000 2.198 188 D HA 0.401 5.212 4.640 0.285 0.000 0.245 188 D C -1.350 174.964 176.300 0.022 0.000 1.079 188 D CA -1.786 52.228 54.000 0.024 0.000 0.854 188 D CB 2.128 42.941 40.800 0.021 0.000 1.148 188 D HN 0.016 nan 8.370 nan 0.000 0.456 189 P HA -0.052 nan 4.420 nan 0.000 0.214 189 P C 1.331 178.651 177.300 0.034 0.000 1.163 189 P CA 1.213 64.367 63.100 0.090 0.000 0.883 189 P CB 0.090 31.917 31.700 0.211 0.000 0.788 190 G N -0.011 108.802 108.800 0.022 0.000 2.421 190 G HA2 -0.242 3.889 3.960 0.285 0.000 0.216 190 G HA3 -0.242 3.889 3.960 0.285 0.000 0.216 190 G C 1.551 176.420 174.900 -0.053 0.000 1.171 190 G CA 0.656 45.748 45.100 -0.014 0.000 0.775 190 G HN 0.188 nan 8.290 nan 0.000 0.543 191 E N 0.421 120.599 120.200 -0.037 0.000 2.077 191 E HA -0.091 4.431 4.350 0.285 0.000 0.193 191 E C 2.802 179.360 176.600 -0.070 0.000 0.989 191 E CA 1.382 57.749 56.400 -0.054 0.000 0.800 191 E CB -0.722 28.984 29.700 0.009 0.000 0.746 191 E HN 0.350 nan 8.360 nan 0.000 0.452 192 T N 1.676 116.222 114.554 -0.015 0.000 2.788 192 T HA -0.062 4.459 4.350 0.285 0.000 0.268 192 T C 1.978 176.657 174.700 -0.034 0.000 1.044 192 T CA 0.646 62.758 62.100 0.021 0.000 1.139 192 T CB -0.136 68.727 68.868 -0.009 0.000 0.867 192 T HN 0.101 nan 8.240 nan 0.000 0.454 193 L N 0.542 121.720 121.223 -0.075 0.000 2.551 193 L HA 0.073 4.584 4.340 0.285 0.000 0.228 193 L C 2.564 179.323 176.870 -0.185 0.000 1.153 193 L CA 0.520 55.307 54.840 -0.088 0.000 0.851 193 L CB -0.403 41.628 42.059 -0.046 0.000 0.959 193 L HN 0.166 nan 8.230 nan 0.000 0.451 194 R N -0.499 119.779 120.500 -0.369 0.000 2.127 194 R HA -0.138 4.373 4.340 0.285 0.000 0.238 194 R C 1.435 177.315 176.300 -0.699 0.000 1.134 194 R CA 1.510 57.207 56.100 -0.671 0.000 0.975 194 R CB -0.088 29.518 30.300 -1.158 0.000 0.865 194 R HN 0.304 nan 8.270 nan 0.000 0.447 195 F N -1.167 118.766 119.950 -0.028 0.000 2.640 195 F HA 0.371 5.072 4.527 0.290 0.000 0.285 195 F C 0.893 176.661 175.800 -0.053 0.000 1.031 195 F CA -0.594 57.384 58.000 -0.037 0.000 1.240 195 F CB -0.266 38.711 39.000 -0.039 0.000 1.011 195 F HN -0.173 nan 8.300 nan 0.000 0.656 196 A N 0.855 123.731 122.820 0.094 0.000 2.316 196 A HA 0.260 4.751 4.320 0.285 0.000 0.284 196 A C 0.884 178.427 177.584 -0.067 0.000 1.115 196 A CA -0.307 51.724 52.037 -0.009 0.000 0.812 196 A CB 0.144 19.129 19.000 -0.025 0.000 1.064 196 A HN 0.267 nan 8.150 nan 0.000 0.489 197 D N 0.643 120.945 120.400 -0.165 0.000 2.144 197 D HA 0.118 4.929 4.640 0.285 0.000 0.200 197 D C 0.768 177.015 176.300 -0.088 0.000 0.978 197 D CA 1.978 55.890 54.000 -0.147 0.000 0.833 197 D CB 0.179 40.791 40.800 -0.314 0.000 0.961 197 D HN 0.672 nan 8.370 nan 0.000 0.470 198 A N 0.384 123.112 122.820 -0.153 0.000 2.539 198 A HA 0.615 5.106 4.320 0.285 0.000 0.296 198 A C -0.770 176.783 177.584 -0.053 0.000 1.073 198 A CA -0.790 51.226 52.037 -0.035 0.000 0.700 198 A CB 1.401 20.429 19.000 0.047 0.000 1.296 198 A HN 0.111 nan 8.150 nan 0.000 0.405 199 I N -0.718 119.842 120.570 -0.016 0.000 2.562 199 I HA 0.709 5.050 4.170 0.285 0.000 0.301 199 I C -0.849 175.207 176.117 -0.102 0.000 1.003 199 I CA -0.817 60.423 61.300 -0.100 0.000 1.127 199 I CB 1.613 39.525 38.000 -0.147 0.000 1.304 199 I HN 0.456 nan 8.210 nan 0.000 0.446 200 I N 4.626 125.066 120.570 -0.217 0.000 2.359 200 I HA 0.412 4.753 4.170 0.285 0.000 0.294 200 I C -1.055 174.879 176.117 -0.306 0.000 0.987 200 I CA -0.256 60.958 61.300 -0.144 0.000 1.225 200 I CB 1.353 39.289 38.000 -0.106 0.000 1.366 200 I HN 0.428 nan 8.210 nan 0.000 0.466 201 F N 3.472 123.424 119.950 0.003 0.000 2.518 201 F HA 0.531 5.230 4.527 0.288 0.000 0.323 201 F C 0.797 176.608 175.800 0.018 0.000 1.129 201 F CA -0.374 57.620 58.000 -0.009 0.000 0.920 201 F CB 2.025 41.011 39.000 -0.024 0.000 1.160 201 F HN 0.497 nan 8.300 nan 0.000 0.440 202 G N 2.373 111.267 108.800 0.158 0.000 2.529 202 G HA2 0.090 4.221 3.960 0.285 0.000 0.220 202 G HA3 0.090 4.221 3.960 0.285 0.000 0.220 202 G C 1.308 175.959 174.900 -0.415 0.000 1.976 202 G CA -0.210 44.972 45.100 0.137 0.000 0.789 202 G HN 0.513 nan 8.290 nan 0.000 0.695 203 R N 0.595 120.726 120.500 -0.614 0.000 2.091 203 R HA -0.048 4.463 4.340 0.285 0.000 0.238 203 R C 2.860 178.908 176.300 -0.420 0.000 1.136 203 R CA 1.583 57.187 56.100 -0.827 0.000 0.959 203 R CB -0.396 29.666 30.300 -0.396 0.000 0.856 203 R HN 0.294 nan 8.270 nan 0.000 0.437 204 S N 0.362 115.964 115.700 -0.163 0.000 2.440 204 S HA -0.094 4.547 4.470 0.285 0.000 0.238 204 S C 1.777 176.300 174.600 -0.128 0.000 1.010 204 S CA 1.012 59.165 58.200 -0.077 0.000 0.972 204 S CB -0.085 63.159 63.200 0.073 0.000 0.774 204 S HN 0.258 nan 8.310 nan 0.000 0.501 205 I N -0.221 120.270 120.570 -0.133 0.000 2.900 205 I HA -0.011 4.330 4.170 0.285 0.000 0.251 205 I C 2.145 178.246 176.117 -0.027 0.000 1.102 205 I CA 0.591 61.836 61.300 -0.092 0.000 1.457 205 I CB -0.415 37.560 38.000 -0.042 0.000 1.285 205 I HN 0.362 nan 8.210 nan 0.000 0.459 206 Y N 1.029 121.344 120.300 0.024 0.000 2.571 206 Y HA 0.153 4.873 4.550 0.284 0.000 0.294 206 Y C 1.640 177.554 175.900 0.024 0.000 1.141 206 Y CA 0.716 58.832 58.100 0.027 0.000 1.308 206 Y CB -0.862 37.624 38.460 0.043 0.000 1.002 206 Y HN 0.054 nan 8.280 nan 0.000 0.551 207 L N 0.725 121.899 121.223 -0.081 0.000 2.640 207 L HA 0.476 4.987 4.340 0.285 0.000 0.230 207 L C 1.052 177.914 176.870 -0.013 0.000 1.123 207 L CA -0.249 54.589 54.840 -0.003 0.000 0.900 207 L CB -0.227 41.784 42.059 -0.080 0.000 1.146 207 L HN 0.265 nan 8.230 nan 0.000 0.484 208 A N 0.017 122.821 122.820 -0.026 0.000 2.425 208 A HA 0.079 4.570 4.320 0.285 0.000 0.249 208 A C 0.872 178.455 177.584 -0.002 0.000 1.084 208 A CA -0.362 51.658 52.037 -0.028 0.000 0.781 208 A CB 0.292 19.262 19.000 -0.051 0.000 1.019 208 A HN 0.211 nan 8.150 nan 0.000 0.490 209 D N 0.712 121.108 120.400 -0.006 0.000 2.116 209 D HA -0.141 4.670 4.640 0.285 0.000 0.193 209 D C 0.234 176.537 176.300 0.005 0.000 0.998 209 D CA 1.625 55.627 54.000 0.003 0.000 0.836 209 D CB 0.130 40.928 40.800 -0.002 0.000 0.951 209 D HN 0.549 nan 8.370 nan 0.000 0.449 210 N N -0.133 118.563 118.700 -0.006 0.000 2.696 210 N HA 0.139 5.050 4.740 0.285 0.000 0.246 210 N C -2.198 173.304 175.510 -0.015 0.000 1.057 210 N CA -1.909 51.140 53.050 -0.003 0.000 0.867 210 N CB 1.890 40.373 38.487 -0.006 0.000 1.141 210 N HN -0.273 nan 8.380 nan 0.000 0.517 211 P HA -0.092 nan 4.420 nan 0.000 0.216 211 P C 0.969 178.253 177.300 -0.026 0.000 1.150 211 P CA 1.208 64.303 63.100 -0.009 0.000 0.837 211 P CB 0.361 32.080 31.700 0.032 0.000 0.786 212 A N -0.033 122.800 122.820 0.022 0.000 1.902 212 A HA -0.105 4.386 4.320 0.285 0.000 0.217 212 A C 2.320 179.865 177.584 -0.066 0.000 1.181 212 A CA 2.082 54.166 52.037 0.078 0.000 0.623 212 A CB -1.560 17.542 19.000 0.170 0.000 0.818 212 A HN 0.204 nan 8.150 nan 0.000 0.443 213 A N -0.313 122.473 122.820 -0.056 0.000 1.969 213 A HA 0.242 4.733 4.320 0.285 0.000 0.218 213 A C 2.449 179.937 177.584 -0.160 0.000 1.169 213 A CA 1.797 53.778 52.037 -0.093 0.000 0.635 213 A CB -0.849 18.121 19.000 -0.051 0.000 0.810 213 A HN 0.969 nan 8.150 nan 0.000 0.445 214 A N 0.040 122.766 122.820 -0.158 0.000 1.877 214 A HA 0.168 4.659 4.320 0.285 0.000 0.216 214 A C 2.508 179.904 177.584 -0.313 0.000 1.186 214 A CA 2.044 53.961 52.037 -0.201 0.000 0.620 214 A CB -1.019 17.881 19.000 -0.167 0.000 0.822 214 A HN 0.999 nan 8.150 nan 0.000 0.443 215 A N -0.163 122.438 122.820 -0.365 0.000 1.898 215 A HA 0.184 4.675 4.320 0.285 0.000 0.216 215 A C 2.518 179.712 177.584 -0.650 0.000 1.181 215 A CA 2.065 53.795 52.037 -0.511 0.000 0.620 215 A CB -1.065 17.639 19.000 -0.493 0.000 0.819 215 A HN 1.068 nan 8.150 nan 0.000 0.442 216 A N -0.360 122.015 122.820 -0.742 0.000 1.908 216 A HA 0.064 4.555 4.320 0.285 0.000 0.218 216 A C 2.434 179.840 177.584 -0.297 0.000 1.181 216 A CA 2.095 53.796 52.037 -0.559 0.000 0.627 216 A CB -1.474 17.329 19.000 -0.329 0.000 0.818 216 A HN 0.751 nan 8.150 nan 0.000 0.445 217 G N 0.018 108.669 108.800 -0.248 0.000 2.446 217 G HA2 -0.216 3.915 3.960 0.285 0.000 0.217 217 G HA3 -0.216 3.915 3.960 0.285 0.000 0.217 217 G C 1.536 176.328 174.900 -0.179 0.000 1.168 217 G CA 1.166 46.161 45.100 -0.175 0.000 0.771 217 G HN 0.484 nan 8.290 nan 0.000 0.551 218 I N 0.622 121.038 120.570 -0.257 0.000 2.163 218 I HA -0.197 4.144 4.170 0.285 0.000 0.243 218 I C 2.698 178.725 176.117 -0.151 0.000 1.085 218 I CA 0.987 62.138 61.300 -0.249 0.000 1.347 218 I CB -0.219 37.484 38.000 -0.494 0.000 1.044 218 I HN 0.160 nan 8.210 nan 0.000 0.408 219 I N 0.419 120.885 120.570 -0.175 0.000 2.226 219 I HA -0.295 4.047 4.170 0.285 0.000 0.245 219 I C 2.616 178.699 176.117 -0.058 0.000 1.100 219 I CA 1.427 62.671 61.300 -0.093 0.000 1.374 219 I CB -0.392 37.551 38.000 -0.096 0.000 1.057 219 I HN 0.255 nan 8.210 nan 0.000 0.413 220 E N 1.473 121.628 120.200 -0.075 0.000 2.097 220 E HA -0.260 4.261 4.350 0.285 0.000 0.196 220 E C 2.164 178.744 176.600 -0.035 0.000 1.000 220 E CA 2.149 58.521 56.400 -0.047 0.000 0.804 220 E CB -0.234 29.433 29.700 -0.055 0.000 0.740 220 E HN 0.503 nan 8.360 nan 0.000 0.454 221 S N -0.017 115.658 115.700 -0.042 0.000 2.481 221 S HA -0.111 4.530 4.470 0.285 0.000 0.231 221 S C 1.767 176.361 174.600 -0.009 0.000 0.996 221 S CA 0.879 59.065 58.200 -0.024 0.000 0.942 221 S CB -0.634 62.553 63.200 -0.022 0.000 0.768 221 S HN 0.556 nan 8.310 nan 0.000 0.520 222 I N -1.568 118.998 120.570 -0.007 0.000 3.947 222 I HA 0.380 4.722 4.170 0.285 0.000 0.327 222 I C 1.466 177.585 176.117 0.004 0.000 1.519 222 I CA -0.624 60.678 61.300 0.004 0.000 1.122 222 I CB 0.096 38.110 38.000 0.023 0.000 1.146 222 I HN 0.104 nan 8.210 nan 0.000 0.442 223 K N 0.433 120.833 120.400 -0.001 0.000 2.152 223 K HA -0.148 4.343 4.320 0.285 0.000 0.206 223 K C 0.680 177.284 176.600 0.006 0.000 1.048 223 K CA 1.773 58.062 56.287 0.005 0.000 0.933 223 K CB -0.362 32.139 32.500 0.002 0.000 0.721 223 K HN 0.271 nan 8.250 nan 0.000 0.447 224 D N 0.651 121.051 120.400 0.000 0.000 2.347 224 D HA 0.049 4.860 4.640 0.285 0.000 0.215 224 D C 0.487 176.786 176.300 -0.002 0.000 0.976 224 D CA 0.536 54.536 54.000 -0.001 0.000 0.884 224 D CB 0.023 40.820 40.800 -0.006 0.000 0.915 224 D HN 0.115 nan 8.370 nan 0.000 0.526 225 L N 0.000 121.223 121.223 -0.000 0.000 2.949 225 L HA 0.000 4.511 4.340 0.285 0.000 0.249 225 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 225 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502