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 3g1x_1_B DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAG FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIK 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.156 176.094 0.103 0.000 1.182 11 V CA 0.000 62.378 62.300 0.130 0.000 1.235 11 V CB 0.000 31.963 31.823 0.233 0.000 1.184 12 M N 5.345 124.991 119.600 0.078 0.000 2.290 12 M HA 0.158 4.634 4.480 -0.005 0.000 0.356 12 M C 1.080 177.427 176.300 0.079 0.000 1.448 12 M CA 1.007 56.348 55.300 0.069 0.000 0.993 12 M CB -0.148 32.488 32.600 0.059 0.000 1.934 12 M HN 0.878 nan 8.290 nan 0.000 0.461 13 N N 3.574 122.319 118.700 0.074 0.000 2.713 13 N HA -0.241 4.496 4.740 -0.005 0.000 0.251 13 N C -0.466 175.084 175.510 0.066 0.000 1.117 13 N CA 1.503 54.597 53.050 0.072 0.000 0.770 13 N CB -1.040 37.501 38.487 0.089 0.000 1.137 13 N HN 0.889 nan 8.380 nan 0.000 0.566 14 R N -2.487 118.062 120.500 0.082 0.000 3.741 14 R HA -0.218 4.119 4.340 -0.005 0.000 0.292 14 R C -0.296 176.043 176.300 0.065 0.000 1.176 14 R CA 1.004 57.156 56.100 0.088 0.000 0.794 14 R CB -1.583 28.756 30.300 0.065 0.000 1.213 14 R HN 0.300 nan 8.270 nan 0.000 0.494 15 L N 0.926 122.189 121.223 0.065 0.000 2.343 15 L HA 0.527 4.864 4.340 -0.005 0.000 0.278 15 L C -0.475 176.425 176.870 0.049 0.000 0.996 15 L CA -0.567 54.301 54.840 0.045 0.000 0.831 15 L CB 1.505 43.587 42.059 0.038 0.000 1.232 15 L HN 0.083 nan 8.230 nan 0.000 0.413 16 I N 5.519 126.109 120.570 0.033 0.000 2.354 16 I HA 0.298 4.464 4.170 -0.005 0.000 0.292 16 I C -0.649 175.476 176.117 0.014 0.000 0.989 16 I CA -0.856 60.457 61.300 0.022 0.000 1.188 16 I CB 1.786 39.786 38.000 -0.001 0.000 1.342 16 I HN 0.483 nan 8.210 nan 0.000 0.457 17 L N 7.228 128.464 121.223 0.021 0.000 2.319 17 L HA 0.518 4.854 4.340 -0.005 0.000 0.280 17 L C 0.281 177.171 176.870 0.034 0.000 1.099 17 L CA 0.149 55.012 54.840 0.040 0.000 0.828 17 L CB 0.950 43.037 42.059 0.048 0.000 1.150 17 L HN 0.688 nan 8.230 nan 0.000 0.442 18 A N 6.267 129.129 122.820 0.071 0.000 2.391 18 A HA 0.451 4.768 4.320 -0.005 0.000 0.316 18 A C -0.038 177.618 177.584 0.120 0.000 1.381 18 A CA -0.523 51.553 52.037 0.066 0.000 0.998 18 A CB -0.268 18.783 19.000 0.085 0.000 1.147 18 A HN 0.749 nan 8.150 nan 0.000 0.545 19 M N 3.087 122.684 119.600 -0.006 0.000 2.725 19 M HA 0.236 4.712 4.480 -0.005 0.000 0.322 19 M C -0.638 175.535 176.300 -0.212 0.000 1.393 19 M CA -0.751 54.489 55.300 -0.099 0.000 1.452 19 M CB -0.443 32.126 32.600 -0.051 0.000 1.242 19 M HN 0.506 nan 8.290 nan 0.000 0.487 20 D N 3.664 123.838 120.400 -0.376 0.000 2.388 20 D HA 0.165 4.802 4.640 -0.005 0.000 0.221 20 D C 0.156 176.214 176.300 -0.403 0.000 1.133 20 D CA 0.153 53.983 54.000 -0.283 0.000 0.831 20 D CB 0.166 40.947 40.800 -0.032 0.000 0.962 20 D HN 0.480 nan 8.370 nan 0.000 0.502 21 L N 0.232 121.117 121.223 -0.563 0.000 2.473 21 L HA 0.195 4.532 4.340 -0.005 0.000 0.268 21 L C 1.512 178.300 176.870 -0.137 0.000 1.215 21 L CA 0.093 54.729 54.840 -0.340 0.000 0.823 21 L CB 0.710 42.607 42.059 -0.269 0.000 1.099 21 L HN -0.208 nan 8.230 nan 0.000 0.483 22 M N 1.823 121.386 119.600 -0.063 0.000 2.484 22 M HA 0.159 4.636 4.480 -0.005 0.000 0.307 22 M C -0.678 175.625 176.300 0.006 0.000 1.149 22 M CA -0.120 55.169 55.300 -0.020 0.000 0.972 22 M CB -0.167 32.428 32.600 -0.008 0.000 1.400 22 M HN 0.654 nan 8.290 nan 0.000 0.508 23 N N -1.246 117.462 118.700 0.014 0.000 2.235 23 N HA 0.321 5.058 4.740 -0.005 0.000 0.293 23 N C 0.172 175.716 175.510 0.056 0.000 1.083 23 N CA -0.985 52.084 53.050 0.032 0.000 0.801 23 N CB 1.255 39.757 38.487 0.026 0.000 1.559 23 N HN -0.031 nan 8.380 nan 0.000 0.472 24 R N 1.037 121.578 120.500 0.069 0.000 2.094 24 R HA -0.229 4.108 4.340 -0.005 0.000 0.239 24 R C 0.186 176.534 176.300 0.079 0.000 1.137 24 R CA 2.289 58.447 56.100 0.096 0.000 0.943 24 R CB -0.457 29.890 30.300 0.078 0.000 0.850 24 R HN 0.716 nan 8.270 nan 0.000 0.433 25 D N 0.490 120.921 120.400 0.051 0.000 2.092 25 D HA -0.163 4.474 4.640 -0.005 0.000 0.193 25 D C 1.630 177.958 176.300 0.046 0.000 0.994 25 D CA 1.576 55.599 54.000 0.039 0.000 0.828 25 D CB -0.525 40.292 40.800 0.029 0.000 0.963 25 D HN 0.325 nan 8.370 nan 0.000 0.450 26 D N 0.312 120.740 120.400 0.046 0.000 2.097 26 D HA -0.076 4.561 4.640 -0.005 0.000 0.195 26 D C 2.033 178.367 176.300 0.058 0.000 0.989 26 D CA 1.365 55.392 54.000 0.045 0.000 0.827 26 D CB -0.441 40.380 40.800 0.034 0.000 0.966 26 D HN 0.152 nan 8.370 nan 0.000 0.456 27 A N 0.707 123.575 122.820 0.080 0.000 1.883 27 A HA -0.138 4.178 4.320 -0.005 0.000 0.217 27 A C 2.395 180.079 177.584 0.167 0.000 1.186 27 A CA 1.072 53.200 52.037 0.151 0.000 0.624 27 A CB -0.840 18.312 19.000 0.254 0.000 0.822 27 A HN 0.209 nan 8.150 nan 0.000 0.444 28 L N -1.355 119.930 121.223 0.103 0.000 2.093 28 L HA -0.130 4.206 4.340 -0.005 0.000 0.208 28 L C 2.803 179.728 176.870 0.091 0.000 1.085 28 L CA 1.562 56.420 54.840 0.031 0.000 0.755 28 L CB -0.450 41.595 42.059 -0.023 0.000 0.904 28 L HN 0.458 nan 8.230 nan 0.000 0.435 29 R N 0.061 120.599 120.500 0.064 0.000 2.073 29 R HA -0.139 4.198 4.340 -0.005 0.000 0.234 29 R C 2.224 178.554 176.300 0.051 0.000 1.134 29 R CA 1.552 57.687 56.100 0.059 0.000 0.952 29 R CB -0.174 30.154 30.300 0.047 0.000 0.850 29 R HN 0.128 nan 8.270 nan 0.000 0.433 30 V N 0.477 120.421 119.914 0.050 0.000 2.343 30 V HA -0.220 3.897 4.120 -0.005 0.000 0.247 30 V C 2.207 178.303 176.094 0.004 0.000 1.051 30 V CA 2.287 64.618 62.300 0.050 0.000 1.036 30 V CB -0.538 31.335 31.823 0.084 0.000 0.654 30 V HN 0.483 nan 8.190 nan 0.000 0.451 31 T N 0.366 114.884 114.554 -0.060 0.000 2.788 31 T HA -0.120 4.227 4.350 -0.005 0.000 0.268 31 T C 1.903 176.373 174.700 -0.384 0.000 1.044 31 T CA 1.514 63.448 62.100 -0.276 0.000 1.139 31 T CB -0.610 67.949 68.868 -0.515 0.000 0.867 31 T HN 0.623 nan 8.240 nan 0.000 0.454 32 G N 1.152 109.858 108.800 -0.157 0.000 2.432 32 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.219 32 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.219 32 G C 1.419 176.330 174.900 0.017 0.000 1.135 32 G CA 0.513 45.643 45.100 0.050 0.000 0.767 32 G HN 0.511 nan 8.290 nan 0.000 0.550 33 E N -0.285 119.927 120.200 0.021 0.000 2.204 33 E HA -0.055 4.292 4.350 -0.005 0.000 0.194 33 E C 2.265 178.916 176.600 0.085 0.000 0.989 33 E CA 1.197 57.627 56.400 0.051 0.000 0.824 33 E CB 0.052 29.788 29.700 0.059 0.000 0.756 33 E HN 0.507 nan 8.360 nan 0.000 0.477 34 V N -1.035 118.918 119.914 0.064 0.000 3.276 34 V HA 0.172 4.288 4.120 -0.005 0.000 0.319 34 V C 1.680 177.819 176.094 0.076 0.000 1.427 34 V CA -0.133 62.273 62.300 0.176 0.000 1.102 34 V CB -0.023 31.892 31.823 0.154 0.000 1.020 34 V HN 0.118 nan 8.190 nan 0.000 0.456 35 R N 2.405 122.872 120.500 -0.056 0.000 2.159 35 R HA -0.175 4.162 4.340 -0.005 0.000 0.237 35 R C 1.818 178.066 176.300 -0.085 0.000 1.131 35 R CA 1.931 57.973 56.100 -0.096 0.000 0.982 35 R CB -0.641 29.621 30.300 -0.064 0.000 0.868 35 R HN 0.778 nan 8.270 nan 0.000 0.453 36 E N 0.379 120.463 120.200 -0.194 0.000 2.347 36 E HA -0.180 4.166 4.350 -0.005 0.000 0.196 36 E C 0.678 177.046 176.600 -0.387 0.000 1.008 36 E CA 0.834 57.032 56.400 -0.336 0.000 0.852 36 E CB -0.200 29.193 29.700 -0.512 0.000 0.783 36 E HN 0.650 nan 8.360 nan 0.000 0.505 37 Y N 1.234 121.530 120.300 -0.006 0.000 2.458 37 Y HA 0.318 4.865 4.550 -0.006 0.000 0.254 37 Y C 1.199 177.099 175.900 0.000 0.000 1.120 37 Y CA -0.573 57.526 58.100 -0.002 0.000 1.282 37 Y CB 0.472 38.930 38.460 -0.004 0.000 1.109 37 Y HN 0.102 nan 8.280 nan 0.000 0.526 38 I N -2.786 117.849 120.570 0.108 0.000 3.074 38 I HA 0.493 4.660 4.170 -0.005 0.000 0.310 38 I C -0.488 175.653 176.117 0.041 0.000 1.153 38 I CA -0.896 60.447 61.300 0.072 0.000 0.993 38 I CB 2.668 40.703 38.000 0.059 0.000 1.237 38 I HN -0.102 nan 8.210 nan 0.000 0.443 39 D N 0.710 121.139 120.400 0.049 0.000 2.530 39 D HA 0.149 4.785 4.640 -0.005 0.000 0.253 39 D C -0.481 175.855 176.300 0.060 0.000 1.338 39 D CA 0.074 54.105 54.000 0.053 0.000 0.806 39 D CB 0.776 41.605 40.800 0.049 0.000 1.160 39 D HN 0.591 nan 8.370 nan 0.000 0.514 40 T N 0.412 114.999 114.554 0.055 0.000 2.928 40 T HA 0.519 4.866 4.350 -0.005 0.000 0.296 40 T C -0.882 173.836 174.700 0.030 0.000 1.000 40 T CA -0.491 61.639 62.100 0.049 0.000 0.989 40 T CB 2.425 71.329 68.868 0.061 0.000 1.005 40 T HN -0.100 nan 8.240 nan 0.000 0.442 41 V N 3.251 123.178 119.914 0.021 0.000 2.656 41 V HA 0.542 4.659 4.120 -0.005 0.000 0.307 41 V C -0.126 175.920 176.094 -0.080 0.000 1.051 41 V CA -1.007 61.290 62.300 -0.005 0.000 0.893 41 V CB 2.141 34.000 31.823 0.060 0.000 0.999 41 V HN 0.741 nan 8.190 nan 0.000 0.426 42 K N 4.891 125.229 120.400 -0.104 0.000 2.263 42 K HA 0.629 4.946 4.320 -0.005 0.000 0.272 42 K C -1.165 175.325 176.600 -0.183 0.000 1.033 42 K CA -0.424 55.766 56.287 -0.161 0.000 0.884 42 K CB 0.831 33.242 32.500 -0.148 0.000 1.107 42 K HN 0.629 nan 8.250 nan 0.000 0.460 43 I N 3.575 123.999 120.570 -0.243 0.000 2.377 43 I HA 0.362 4.529 4.170 -0.005 0.000 0.293 43 I C 0.604 176.633 176.117 -0.146 0.000 0.987 43 I CA -0.597 60.556 61.300 -0.245 0.000 1.185 43 I CB 1.934 39.731 38.000 -0.338 0.000 1.341 43 I HN 0.784 nan 8.210 nan 0.000 0.455 44 G N 3.495 112.261 108.800 -0.056 0.000 3.075 44 G HA2 0.302 4.258 3.960 -0.005 0.000 0.253 44 G HA3 0.302 4.258 3.960 -0.005 0.000 0.253 44 G C 0.127 175.058 174.900 0.052 0.000 1.353 44 G CA -0.260 44.850 45.100 0.017 0.000 1.051 44 G HN 0.586 nan 8.290 nan 0.000 0.553 45 Y N 0.391 120.720 120.300 0.047 0.000 2.274 45 Y HA -0.056 4.491 4.550 -0.004 0.000 0.290 45 Y C 0.044 175.908 175.900 -0.061 0.000 1.145 45 Y CA 1.002 59.042 58.100 -0.101 0.000 1.203 45 Y CB -0.549 37.812 38.460 -0.166 0.000 0.984 45 Y HN 0.311 nan 8.280 nan 0.000 0.533 46 P HA -0.222 nan 4.420 nan 0.000 0.216 46 P C 1.561 178.875 177.300 0.024 0.000 1.153 46 P CA 1.312 64.441 63.100 0.048 0.000 0.858 46 P CB 0.026 31.739 31.700 0.023 0.000 0.789 47 L N -1.100 120.129 121.223 0.009 0.000 2.127 47 L HA -0.032 4.305 4.340 -0.005 0.000 0.203 47 L C 2.162 179.050 176.870 0.029 0.000 1.080 47 L CA 1.599 56.438 54.840 -0.002 0.000 0.768 47 L CB -1.101 40.926 42.059 -0.052 0.000 0.924 47 L HN -0.218 nan 8.230 nan 0.000 0.444 48 V N -0.125 119.825 119.914 0.058 0.000 2.343 48 V HA -0.275 3.841 4.120 -0.005 0.000 0.247 48 V C 2.503 178.630 176.094 0.055 0.000 1.051 48 V CA 1.911 64.261 62.300 0.083 0.000 1.036 48 V CB -0.470 31.446 31.823 0.156 0.000 0.654 48 V HN 0.411 nan 8.190 nan 0.000 0.451 49 L N -0.683 120.567 121.223 0.046 0.000 2.217 49 L HA -0.073 4.263 4.340 -0.005 0.000 0.211 49 L C 2.443 179.311 176.870 -0.004 0.000 1.107 49 L CA 1.159 55.993 54.840 -0.009 0.000 0.783 49 L CB -0.451 41.579 42.059 -0.049 0.000 0.919 49 L HN 0.295 nan 8.230 nan 0.000 0.442 50 S N -0.832 114.875 115.700 0.011 0.000 2.406 50 S HA -0.026 4.441 4.470 -0.005 0.000 0.224 50 S C 1.565 176.177 174.600 0.019 0.000 1.030 50 S CA 0.767 58.974 58.200 0.011 0.000 0.958 50 S CB 0.151 63.359 63.200 0.013 0.000 0.811 50 S HN 0.372 nan 8.310 nan 0.000 0.489 51 E N 0.097 120.315 120.200 0.031 0.000 2.539 51 E HA 0.340 4.687 4.350 -0.005 0.000 0.215 51 E C 0.756 177.382 176.600 0.044 0.000 0.965 51 E CA 0.251 56.676 56.400 0.041 0.000 1.019 51 E CB 0.995 30.732 29.700 0.062 0.000 1.059 51 E HN 0.398 nan 8.360 nan 0.000 0.496 52 G N 1.708 110.532 108.800 0.040 0.000 2.675 52 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.686 52 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.686 52 G C 0.552 175.489 174.900 0.062 0.000 1.215 52 G CA -0.219 44.906 45.100 0.042 0.000 0.777 52 G HN -0.071 nan 8.290 nan 0.000 0.638 53 M N 0.383 120.023 119.600 0.068 0.000 2.446 53 M HA -0.030 4.447 4.480 -0.005 0.000 0.263 53 M C 1.776 178.125 176.300 0.082 0.000 1.066 53 M CA 1.461 56.816 55.300 0.093 0.000 1.087 53 M CB -0.837 31.822 32.600 0.099 0.000 1.406 53 M HN 0.604 nan 8.290 nan 0.000 0.459 54 D N 0.347 120.789 120.400 0.070 0.000 2.309 54 D HA -0.099 4.538 4.640 -0.005 0.000 0.212 54 D C 1.755 178.112 176.300 0.094 0.000 0.968 54 D CA 0.555 54.597 54.000 0.070 0.000 0.882 54 D CB -0.231 40.602 40.800 0.056 0.000 0.918 54 D HN 0.291 nan 8.370 nan 0.000 0.503 55 I N 0.642 121.275 120.570 0.105 0.000 2.454 55 I HA -0.191 3.976 4.170 -0.005 0.000 0.254 55 I C 1.937 178.170 176.117 0.192 0.000 1.156 55 I CA 0.795 62.194 61.300 0.165 0.000 1.433 55 I CB -0.014 38.066 38.000 0.134 0.000 1.082 55 I HN -0.056 nan 8.210 nan 0.000 0.432 56 I N 0.233 120.858 120.570 0.093 0.000 2.179 56 I HA -0.300 3.866 4.170 -0.005 0.000 0.242 56 I C 2.578 178.780 176.117 0.142 0.000 1.088 56 I CA 1.381 62.721 61.300 0.066 0.000 1.357 56 I CB -0.696 37.319 38.000 0.026 0.000 1.051 56 I HN 0.258 nan 8.210 nan 0.000 0.409 57 A N 0.230 123.119 122.820 0.115 0.000 1.933 57 A HA -0.193 4.124 4.320 -0.005 0.000 0.218 57 A C 2.214 179.862 177.584 0.107 0.000 1.175 57 A CA 1.430 53.525 52.037 0.097 0.000 0.628 57 A CB -0.403 18.637 19.000 0.067 0.000 0.814 57 A HN 0.340 nan 8.150 nan 0.000 0.444 58 E N -0.569 119.714 120.200 0.138 0.000 2.051 58 E HA -0.172 4.174 4.350 -0.005 0.000 0.192 58 E C 1.712 178.358 176.600 0.076 0.000 0.991 58 E CA 1.066 57.521 56.400 0.092 0.000 0.799 58 E CB -0.507 29.269 29.700 0.126 0.000 0.748 58 E HN 0.657 nan 8.360 nan 0.000 0.449 59 F N 1.288 121.264 119.950 0.044 0.000 2.134 59 F HA -0.123 4.401 4.527 -0.004 0.000 0.299 59 F C 2.557 178.431 175.800 0.124 0.000 1.097 59 F CA 1.226 59.326 58.000 0.167 0.000 1.264 59 F CB -0.302 38.844 39.000 0.243 0.000 1.001 59 F HN -0.052 nan 8.300 nan 0.000 0.479 60 R N 0.544 121.199 120.500 0.258 0.000 2.081 60 R HA -0.179 4.157 4.340 -0.005 0.000 0.235 60 R C 2.188 178.521 176.300 0.055 0.000 1.131 60 R CA 1.829 58.021 56.100 0.153 0.000 0.960 60 R CB -0.482 29.885 30.300 0.112 0.000 0.856 60 R HN 0.379 nan 8.270 nan 0.000 0.436 61 K N 0.467 120.865 120.400 -0.003 0.000 2.167 61 K HA -0.058 4.259 4.320 -0.005 0.000 0.203 61 K C 1.938 178.443 176.600 -0.158 0.000 1.052 61 K CA 0.949 57.201 56.287 -0.059 0.000 0.956 61 K CB -0.024 32.444 32.500 -0.054 0.000 0.735 61 K HN 0.032 nan 8.250 nan 0.000 0.451 62 R N -0.371 119.932 120.500 -0.329 0.000 2.119 62 R HA 0.087 4.423 4.340 -0.005 0.000 0.222 62 R C 1.192 177.082 176.300 -0.683 0.000 1.088 62 R CA 1.245 56.964 56.100 -0.635 0.000 0.984 62 R CB -0.013 29.642 30.300 -1.076 0.000 0.884 62 R HN 0.259 nan 8.270 nan 0.000 0.447 63 F N -1.545 118.376 119.950 -0.048 0.000 2.746 63 F HA 0.340 4.863 4.527 -0.006 0.000 0.313 63 F C 1.298 177.101 175.800 0.003 0.000 1.095 63 F CA 0.007 57.990 58.000 -0.028 0.000 1.224 63 F CB 0.889 39.874 39.000 -0.025 0.000 1.060 63 F HN 0.059 nan 8.300 nan 0.000 0.584 64 G N 1.797 110.680 108.800 0.139 0.000 2.283 64 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.280 64 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.280 64 G C 0.270 175.244 174.900 0.124 0.000 1.029 64 G CA 0.211 45.371 45.100 0.100 0.000 0.840 64 G HN 0.565 nan 8.290 nan 0.000 0.505 65 C N -1.558 117.852 119.300 0.182 0.000 2.335 65 C HA 0.896 5.353 4.460 -0.005 0.000 0.363 65 C C 0.993 176.055 174.990 0.120 0.000 1.198 65 C CA -1.654 57.456 59.018 0.153 0.000 2.279 65 C CB 1.338 29.193 27.740 0.191 0.000 2.334 65 C HN 0.758 nan 8.230 nan 0.000 0.559 66 R N 1.227 121.778 120.500 0.086 0.000 2.441 66 R HA 0.567 4.903 4.340 -0.005 0.000 0.284 66 R C -0.928 175.404 176.300 0.053 0.000 1.070 66 R CA -0.359 55.778 56.100 0.062 0.000 1.047 66 R CB 0.377 30.707 30.300 0.050 0.000 1.016 66 R HN 0.773 nan 8.270 nan 0.000 0.477 67 I N 6.302 126.890 120.570 0.031 0.000 2.436 67 I HA 0.321 4.488 4.170 -0.005 0.000 0.289 67 I C -0.123 175.951 176.117 -0.072 0.000 1.010 67 I CA -0.761 60.527 61.300 -0.021 0.000 1.098 67 I CB 1.709 39.697 38.000 -0.019 0.000 1.266 67 I HN 0.634 nan 8.210 nan 0.000 0.434 68 I N 5.093 125.576 120.570 -0.145 0.000 2.339 68 I HA 0.404 4.571 4.170 -0.005 0.000 0.290 68 I C 0.531 176.452 176.117 -0.327 0.000 0.994 68 I CA -0.662 60.504 61.300 -0.222 0.000 1.191 68 I CB 1.885 39.691 38.000 -0.323 0.000 1.343 68 I HN 0.618 nan 8.210 nan 0.000 0.458 69 A N 4.917 127.469 122.820 -0.446 0.000 2.376 69 A HA 0.478 4.795 4.320 -0.005 0.000 0.298 69 A C 0.878 178.031 177.584 -0.718 0.000 1.271 69 A CA -0.343 51.183 52.037 -0.852 0.000 0.926 69 A CB -0.125 18.038 19.000 -1.395 0.000 1.141 69 A HN 0.931 nan 8.150 nan 0.000 0.539 70 G N 1.741 110.263 108.800 -0.464 0.000 3.401 70 G HA2 0.342 4.299 3.960 -0.005 0.000 0.251 70 G HA3 0.342 4.299 3.960 -0.005 0.000 0.251 70 G C 0.401 175.243 174.900 -0.096 0.000 0.960 70 G CA -0.175 44.779 45.100 -0.244 0.000 1.900 70 G HN 0.803 nan 8.290 nan 0.000 0.645 71 F N 0.203 119.920 119.950 -0.388 0.000 2.664 71 F HA 0.123 4.648 4.527 -0.005 0.000 0.296 71 F C 1.389 177.097 175.800 -0.153 0.000 1.125 71 F CA -0.434 57.260 58.000 -0.510 0.000 1.444 71 F CB 0.174 38.902 39.000 -0.454 0.000 1.114 71 F HN 0.226 nan 8.300 nan 0.000 0.576 72 K N 1.442 121.867 120.400 0.041 0.000 3.451 72 K HA -0.179 4.138 4.320 -0.005 0.000 0.273 72 K C -0.466 176.216 176.600 0.136 0.000 0.944 72 K CA -0.289 55.984 56.287 -0.022 0.000 0.734 72 K CB -1.692 30.724 32.500 -0.139 0.000 1.437 72 K HN 0.013 nan 8.250 nan 0.000 0.454 73 V N 0.361 120.347 119.914 0.120 0.000 2.625 73 V HA 0.040 4.157 4.120 -0.005 0.000 0.305 73 V C 1.175 177.313 176.094 0.073 0.000 1.055 73 V CA 1.286 63.656 62.300 0.117 0.000 1.209 73 V CB 0.955 32.821 31.823 0.071 0.000 0.877 73 V HN 0.595 nan 8.190 nan 0.000 0.489 74 A N 3.570 126.413 122.820 0.038 0.000 3.292 74 A HA 0.436 4.753 4.320 -0.005 0.000 0.231 74 A C -0.207 177.320 177.584 -0.096 0.000 0.952 74 A CA -0.419 51.552 52.037 -0.110 0.000 1.044 74 A CB 0.025 18.924 19.000 -0.169 0.000 1.236 74 A HN 0.739 nan 8.150 nan 0.000 0.525 75 D N 0.118 120.486 120.400 -0.054 0.000 2.650 75 D HA 0.544 5.181 4.640 -0.005 0.000 0.255 75 D C 0.552 176.828 176.300 -0.040 0.000 1.135 75 D CA -0.382 53.596 54.000 -0.037 0.000 1.099 75 D CB 1.467 42.258 40.800 -0.015 0.000 1.273 75 D HN 0.467 nan 8.370 nan 0.000 0.628 76 I N -1.955 118.600 120.570 -0.025 0.000 3.004 76 I HA 0.237 4.404 4.170 -0.005 0.000 0.287 76 I C -1.787 174.322 176.117 -0.013 0.000 1.144 76 I CA -1.403 59.886 61.300 -0.019 0.000 1.353 76 I CB 0.342 38.335 38.000 -0.012 0.000 1.417 76 I HN 0.117 nan 8.210 nan 0.000 0.602 77 P HA -0.239 nan 4.420 nan 0.000 0.215 77 P C 1.378 178.680 177.300 0.003 0.000 1.163 77 P CA 1.663 64.762 63.100 -0.002 0.000 0.894 77 P CB 0.101 31.802 31.700 0.001 0.000 0.791 78 E N -0.876 119.325 120.200 0.002 0.000 2.085 78 E HA -0.156 4.191 4.350 -0.005 0.000 0.194 78 E C 1.805 178.407 176.600 0.004 0.000 0.994 78 E CA 2.070 58.473 56.400 0.004 0.000 0.801 78 E CB -1.288 28.413 29.700 0.002 0.000 0.743 78 E HN 0.122 nan 8.360 nan 0.000 0.453 79 T N 0.565 115.119 114.554 -0.001 0.000 2.857 79 T HA -0.044 4.303 4.350 -0.005 0.000 0.266 79 T C 1.480 176.182 174.700 0.003 0.000 1.048 79 T CA 1.026 63.125 62.100 -0.002 0.000 1.139 79 T CB -0.321 68.542 68.868 -0.008 0.000 0.874 79 T HN 0.152 nan 8.240 nan 0.000 0.455 80 N N 1.369 120.071 118.700 0.003 0.000 2.104 80 N HA -0.075 4.662 4.740 -0.005 0.000 0.190 80 N C 1.877 177.392 175.510 0.009 0.000 1.024 80 N CA 1.040 54.094 53.050 0.007 0.000 0.853 80 N CB -0.217 38.272 38.487 0.004 0.000 1.008 80 N HN 0.547 nan 8.380 nan 0.000 0.424 81 E N 0.542 120.751 120.200 0.015 0.000 2.077 81 E HA -0.143 4.204 4.350 -0.005 0.000 0.193 81 E C 1.724 178.337 176.600 0.021 0.000 0.989 81 E CA 0.992 57.408 56.400 0.026 0.000 0.800 81 E CB -0.007 29.710 29.700 0.029 0.000 0.746 81 E HN 0.397 nan 8.360 nan 0.000 0.452 82 K N 0.482 120.890 120.400 0.014 0.000 2.057 82 K HA -0.102 4.215 4.320 -0.005 0.000 0.206 82 K C 2.190 178.793 176.600 0.005 0.000 1.050 82 K CA 0.999 57.293 56.287 0.012 0.000 0.935 82 K CB -0.107 32.398 32.500 0.008 0.000 0.715 82 K HN 0.122 nan 8.250 nan 0.000 0.439 83 I N 0.802 121.374 120.570 0.004 0.000 2.226 83 I HA -0.344 3.822 4.170 -0.005 0.000 0.245 83 I C 2.414 178.505 176.117 -0.043 0.000 1.100 83 I CA 0.946 62.255 61.300 0.015 0.000 1.374 83 I CB -0.356 37.672 38.000 0.047 0.000 1.057 83 I HN 0.258 nan 8.210 nan 0.000 0.413 84 C N 0.175 119.410 119.300 -0.107 0.000 2.446 84 C HA -0.138 4.318 4.460 -0.005 0.000 0.277 84 C C 2.967 177.766 174.990 -0.318 0.000 1.275 84 C CA 0.745 59.556 59.018 -0.345 0.000 1.727 84 C CB -1.130 26.499 27.740 -0.185 0.000 2.010 84 C HN 0.447 nan 8.230 nan 0.000 0.486 85 R N 1.075 121.551 120.500 -0.041 0.000 2.073 85 R HA -0.132 4.205 4.340 -0.005 0.000 0.234 85 R C 2.261 178.584 176.300 0.039 0.000 1.134 85 R CA 1.809 57.949 56.100 0.066 0.000 0.952 85 R CB -0.429 29.912 30.300 0.069 0.000 0.850 85 R HN 0.481 nan 8.270 nan 0.000 0.433 86 A N -0.207 122.619 122.820 0.010 0.000 1.933 86 A HA -0.138 4.179 4.320 -0.005 0.000 0.218 86 A C 2.153 179.756 177.584 0.032 0.000 1.175 86 A CA 2.041 54.097 52.037 0.032 0.000 0.628 86 A CB -0.804 18.218 19.000 0.037 0.000 0.814 86 A HN 0.464 nan 8.150 nan 0.000 0.444 87 T N -0.479 114.051 114.554 -0.041 0.000 2.777 87 T HA -0.065 4.282 4.350 -0.005 0.000 0.266 87 T C 1.480 176.139 174.700 -0.068 0.000 1.040 87 T CA 1.498 63.547 62.100 -0.084 0.000 1.141 87 T CB -0.387 68.325 68.868 -0.259 0.000 0.868 87 T HN 0.393 nan 8.240 nan 0.000 0.444 88 F N 1.655 121.617 119.950 0.019 0.000 2.259 88 F HA 0.150 4.675 4.527 -0.004 0.000 0.298 88 F C 2.222 178.030 175.800 0.013 0.000 1.088 88 F CA 0.256 58.258 58.000 0.003 0.000 1.358 88 F CB -0.555 38.447 39.000 0.004 0.000 1.040 88 F HN 0.092 nan 8.300 nan 0.000 0.505 89 K N -0.012 120.503 120.400 0.190 0.000 2.211 89 K HA -0.030 4.286 4.320 -0.005 0.000 0.203 89 K C 2.078 178.736 176.600 0.095 0.000 1.050 89 K CA 1.017 57.377 56.287 0.121 0.000 0.945 89 K CB -0.341 32.213 32.500 0.089 0.000 0.732 89 K HN 0.189 nan 8.250 nan 0.000 0.451 90 A N 0.285 123.160 122.820 0.093 0.000 2.206 90 A HA 0.123 4.440 4.320 -0.005 0.000 0.211 90 A C 1.476 179.107 177.584 0.077 0.000 1.158 90 A CA 1.119 53.203 52.037 0.078 0.000 0.761 90 A CB -0.229 18.819 19.000 0.080 0.000 0.801 90 A HN 0.434 nan 8.150 nan 0.000 0.473 91 G N -2.393 106.465 108.800 0.095 0.000 2.184 91 G HA2 0.157 4.114 3.960 -0.005 0.000 0.206 91 G HA3 0.157 4.114 3.960 -0.005 0.000 0.206 91 G C 0.429 175.383 174.900 0.091 0.000 0.995 91 G CA 0.049 45.201 45.100 0.086 0.000 0.651 91 G HN 1.529 nan 8.290 nan 0.000 0.511 92 A N 0.599 123.481 122.820 0.104 0.000 2.520 92 A HA 0.485 4.801 4.320 -0.005 0.000 0.245 92 A C 1.184 178.876 177.584 0.179 0.000 1.072 92 A CA 0.998 53.087 52.037 0.088 0.000 0.761 92 A CB 0.231 19.223 19.000 -0.013 0.000 1.004 92 A HN 0.256 nan 8.150 nan 0.000 0.499 93 D N 0.862 121.319 120.400 0.096 0.000 2.249 93 D HA 0.252 4.888 4.640 -0.005 0.000 0.205 93 D C 0.721 177.088 176.300 0.112 0.000 0.962 93 D CA 1.714 55.753 54.000 0.066 0.000 0.860 93 D CB 0.287 41.114 40.800 0.045 0.000 0.955 93 D HN 0.718 nan 8.370 nan 0.000 0.505 94 A N 0.130 123.065 122.820 0.192 0.000 2.609 94 A HA 0.673 4.989 4.320 -0.005 0.000 0.291 94 A C -1.577 176.124 177.584 0.195 0.000 1.096 94 A CA -0.595 51.617 52.037 0.293 0.000 0.684 94 A CB 1.885 21.102 19.000 0.361 0.000 1.282 94 A HN 0.070 nan 8.150 nan 0.000 0.412 95 I N 0.689 121.391 120.570 0.219 0.000 2.686 95 I HA 0.569 4.736 4.170 -0.005 0.000 0.295 95 I C -1.409 174.727 176.117 0.033 0.000 1.114 95 I CA -1.104 60.169 61.300 -0.045 0.000 1.038 95 I CB 1.592 39.474 38.000 -0.197 0.000 1.238 95 I HN 0.624 nan 8.210 nan 0.000 0.420 96 I N 7.213 127.734 120.570 -0.082 0.000 2.365 96 I HA 0.359 4.526 4.170 -0.005 0.000 0.291 96 I C -0.699 175.407 176.117 -0.019 0.000 1.004 96 I CA -0.655 60.632 61.300 -0.022 0.000 1.311 96 I CB 1.519 39.455 38.000 -0.108 0.000 1.401 96 I HN 0.190 nan 8.210 nan 0.000 0.491 97 V N 5.490 125.410 119.914 0.011 0.000 2.604 97 V HA 0.299 4.416 4.120 -0.005 0.000 0.305 97 V C 0.039 176.138 176.094 0.008 0.000 1.043 97 V CA -0.836 61.471 62.300 0.011 0.000 0.888 97 V CB 1.692 33.530 31.823 0.025 0.000 0.995 97 V HN 0.558 nan 8.190 nan 0.000 0.429 98 H N 2.567 121.627 119.070 -0.016 0.000 2.764 98 H HA 0.197 4.750 4.556 -0.004 0.000 0.341 98 H C 1.084 176.362 175.328 -0.084 0.000 1.072 98 H CA 0.932 56.957 56.048 -0.037 0.000 1.444 98 H CB 1.871 31.508 29.762 -0.208 0.000 1.458 98 H HN 0.840 nan 8.280 nan 0.000 0.572 99 G N 3.398 112.323 108.800 0.208 0.000 2.662 99 G HA2 -0.157 3.799 3.960 -0.005 0.000 0.212 99 G HA3 -0.157 3.799 3.960 -0.005 0.000 0.212 99 G C 1.458 176.434 174.900 0.126 0.000 1.141 99 G CA 0.033 45.213 45.100 0.133 0.000 0.797 99 G HN 0.658 nan 8.290 nan 0.000 0.531 100 F N 1.847 121.870 119.950 0.122 0.000 2.250 100 F HA 0.106 4.627 4.527 -0.009 0.000 0.301 100 F C -0.357 175.456 175.800 0.022 0.000 1.077 100 F CA 0.255 58.286 58.000 0.051 0.000 1.348 100 F CB -1.423 37.581 39.000 0.006 0.000 1.040 100 F HN 0.029 nan 8.300 nan 0.000 0.509 101 P HA 0.230 nan 4.420 nan 0.000 0.237 101 P C 0.365 177.636 177.300 -0.048 0.000 1.178 101 P CA 1.233 64.210 63.100 -0.204 0.000 0.766 101 P CB -0.030 31.458 31.700 -0.354 0.000 0.876 102 G N -1.329 107.466 108.800 -0.009 0.000 2.497 102 G HA2 0.076 4.033 3.960 -0.005 0.000 0.686 102 G HA3 0.076 4.033 3.960 -0.005 0.000 0.686 102 G C 0.711 175.619 174.900 0.012 0.000 1.288 102 G CA -0.469 44.641 45.100 0.018 0.000 0.899 102 G HN 0.073 nan 8.290 nan 0.000 0.608 103 A N -0.251 122.582 122.820 0.022 0.000 1.933 103 A HA 0.056 4.373 4.320 -0.005 0.000 0.218 103 A C 2.167 179.758 177.584 0.013 0.000 1.175 103 A CA 2.680 54.730 52.037 0.021 0.000 0.628 103 A CB -0.619 18.397 19.000 0.025 0.000 0.814 103 A HN 1.405 nan 8.150 nan 0.000 0.444 104 D N -0.196 120.209 120.400 0.009 0.000 2.144 104 D HA -0.096 4.541 4.640 -0.005 0.000 0.199 104 D C 1.816 178.117 176.300 0.002 0.000 0.984 104 D CA 1.641 55.645 54.000 0.006 0.000 0.834 104 D CB -0.965 39.838 40.800 0.005 0.000 0.955 104 D HN 0.294 nan 8.370 nan 0.000 0.465 105 S N -0.340 115.355 115.700 -0.008 0.000 2.402 105 S HA -0.058 4.409 4.470 -0.005 0.000 0.229 105 S C 2.180 176.776 174.600 -0.007 0.000 1.021 105 S CA 0.703 58.893 58.200 -0.016 0.000 0.974 105 S CB -0.173 63.000 63.200 -0.045 0.000 0.800 105 S HN 0.190 nan 8.310 nan 0.000 0.484 106 V N 1.548 121.460 119.914 -0.002 0.000 2.379 106 V HA -0.079 4.038 4.120 -0.005 0.000 0.245 106 V C 2.447 178.548 176.094 0.012 0.000 1.044 106 V CA 1.560 63.864 62.300 0.006 0.000 1.036 106 V CB -0.530 31.298 31.823 0.009 0.000 0.664 106 V HN 0.365 nan 8.190 nan 0.000 0.453 107 R N 0.305 120.812 120.500 0.012 0.000 2.105 107 R HA -0.180 4.157 4.340 -0.005 0.000 0.239 107 R C 2.274 178.587 176.300 0.021 0.000 1.135 107 R CA 1.613 57.722 56.100 0.015 0.000 0.967 107 R CB -0.421 29.887 30.300 0.013 0.000 0.861 107 R HN 0.496 nan 8.270 nan 0.000 0.442 108 A N 0.243 123.075 122.820 0.020 0.000 1.908 108 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 108 A C 2.425 180.035 177.584 0.044 0.000 1.181 108 A CA 1.690 53.743 52.037 0.026 0.000 0.627 108 A CB -0.850 18.161 19.000 0.018 0.000 0.818 108 A HN 0.592 nan 8.150 nan 0.000 0.445 109 C N -0.865 118.462 119.300 0.045 0.000 2.466 109 C HA 0.028 4.484 4.460 -0.005 0.000 0.278 109 C C 2.604 177.656 174.990 0.104 0.000 1.288 109 C CA 0.794 59.858 59.018 0.077 0.000 1.722 109 C CB -1.480 26.296 27.740 0.059 0.000 2.017 109 C HN 0.622 nan 8.230 nan 0.000 0.488 110 L N 1.299 122.557 121.223 0.059 0.000 2.083 110 L HA -0.151 4.186 4.340 -0.005 0.000 0.209 110 L C 2.364 179.258 176.870 0.040 0.000 1.083 110 L CA 1.292 56.156 54.840 0.040 0.000 0.752 110 L CB -0.780 41.286 42.059 0.012 0.000 0.899 110 L HN 0.410 nan 8.230 nan 0.000 0.433 111 N N -0.075 118.651 118.700 0.043 0.000 2.069 111 N HA -0.151 4.586 4.740 -0.005 0.000 0.191 111 N C 1.881 177.423 175.510 0.054 0.000 1.031 111 N CA 1.347 54.419 53.050 0.037 0.000 0.852 111 N CB -0.524 37.984 38.487 0.035 0.000 1.018 111 N HN 0.110 nan 8.380 nan 0.000 0.423 112 V N 1.445 121.420 119.914 0.101 0.000 2.358 112 V HA -0.139 3.978 4.120 -0.005 0.000 0.246 112 V C 2.400 178.577 176.094 0.139 0.000 1.047 112 V CA 1.652 64.045 62.300 0.155 0.000 1.035 112 V CB -0.991 30.974 31.823 0.236 0.000 0.658 112 V HN 0.287 nan 8.190 nan 0.000 0.452 113 A N 0.245 123.149 122.820 0.141 0.000 1.902 113 A HA -0.266 4.051 4.320 -0.005 0.000 0.217 113 A C 2.205 179.701 177.584 -0.147 0.000 1.181 113 A CA 2.109 54.081 52.037 -0.108 0.000 0.623 113 A CB -0.487 18.508 19.000 -0.008 0.000 0.818 113 A HN 0.586 nan 8.150 nan 0.000 0.443 114 E N 0.296 120.461 120.200 -0.057 0.000 2.031 114 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 114 E C 1.978 178.543 176.600 -0.058 0.000 0.994 114 E CA 1.849 58.215 56.400 -0.057 0.000 0.800 114 E CB -0.358 29.326 29.700 -0.026 0.000 0.752 114 E HN 0.690 nan 8.360 nan 0.000 0.447 115 E N -0.504 119.677 120.200 -0.032 0.000 2.085 115 E HA -0.199 4.148 4.350 -0.005 0.000 0.194 115 E C 1.672 178.245 176.600 -0.045 0.000 0.994 115 E CA 1.592 57.979 56.400 -0.022 0.000 0.801 115 E CB -0.102 29.604 29.700 0.010 0.000 0.743 115 E HN 0.388 nan 8.360 nan 0.000 0.453 116 M N -0.742 118.807 119.600 -0.085 0.000 2.495 116 M HA 0.186 4.663 4.480 -0.005 0.000 0.237 116 M C 0.901 177.084 176.300 -0.195 0.000 1.131 116 M CA 0.561 55.787 55.300 -0.124 0.000 1.032 116 M CB 1.085 33.614 32.600 -0.118 0.000 1.513 116 M HN 0.275 nan 8.290 nan 0.000 0.488 117 G N 2.140 110.826 108.800 -0.189 0.000 2.246 117 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.273 117 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.273 117 G C -0.085 174.662 174.900 -0.254 0.000 1.055 117 G CA 0.010 45.003 45.100 -0.178 0.000 0.851 117 G HN 0.350 nan 8.290 nan 0.000 0.500 118 R N -0.691 119.559 120.500 -0.417 0.000 3.006 118 R HA 0.761 5.097 4.340 -0.005 0.000 0.235 118 R C -0.040 176.072 176.300 -0.314 0.000 1.362 118 R CA -0.836 54.957 56.100 -0.511 0.000 1.067 118 R CB 0.621 30.161 30.300 -1.266 0.000 1.396 118 R HN 0.292 nan 8.270 nan 0.000 0.504 119 E N 0.457 120.563 120.200 -0.157 0.000 2.244 119 E HA 0.472 4.819 4.350 -0.005 0.000 0.266 119 E C -0.790 175.895 176.600 0.140 0.000 0.914 119 E CA -0.968 55.421 56.400 -0.017 0.000 0.794 119 E CB 2.518 32.230 29.700 0.019 0.000 1.210 119 E HN 0.102 nan 8.360 nan 0.000 0.414 120 V N 2.450 122.395 119.914 0.052 0.000 2.540 120 V HA 0.400 4.517 4.120 -0.005 0.000 0.302 120 V C -0.942 175.138 176.094 -0.024 0.000 1.035 120 V CA -0.673 61.689 62.300 0.103 0.000 0.873 120 V CB 0.982 32.833 31.823 0.047 0.000 0.992 120 V HN 0.472 nan 8.190 nan 0.000 0.428 121 F N 4.555 124.479 119.950 -0.044 0.000 2.444 121 F HA 0.582 5.105 4.527 -0.006 0.000 0.342 121 F C -0.166 175.567 175.800 -0.113 0.000 1.121 121 F CA -0.670 57.282 58.000 -0.081 0.000 0.997 121 F CB 1.784 40.769 39.000 -0.026 0.000 1.130 121 F HN 0.297 nan 8.300 nan 0.000 0.454 122 L N 5.688 126.861 121.223 -0.084 0.000 2.260 122 L HA 0.478 4.815 4.340 -0.005 0.000 0.289 122 L C -0.949 175.975 176.870 0.090 0.000 1.057 122 L CA -0.627 54.186 54.840 -0.045 0.000 0.811 122 L CB 0.697 42.653 42.059 -0.173 0.000 1.184 122 L HN 0.520 nan 8.230 nan 0.000 0.429 123 L N 5.606 126.884 121.223 0.091 0.000 2.315 123 L HA 0.388 4.725 4.340 -0.005 0.000 0.283 123 L C 0.999 177.984 176.870 0.191 0.000 1.089 123 L CA 0.770 55.673 54.840 0.105 0.000 0.833 123 L CB 0.773 42.808 42.059 -0.040 0.000 1.170 123 L HN 0.935 nan 8.230 nan 0.000 0.442 124 T N 1.144 115.820 114.554 0.204 0.000 3.356 124 T HA 0.173 4.519 4.350 -0.005 0.000 0.220 124 T C 0.484 175.301 174.700 0.195 0.000 0.963 124 T CA -0.010 62.213 62.100 0.206 0.000 1.540 124 T CB -0.332 68.642 68.868 0.177 0.000 1.320 124 T HN 0.579 nan 8.240 nan 0.000 0.448 125 E N 0.353 120.637 120.200 0.139 0.000 2.231 125 E HA 0.466 4.813 4.350 -0.005 0.000 0.277 125 E C -0.718 175.958 176.600 0.126 0.000 0.999 125 E CA -0.539 55.930 56.400 0.115 0.000 0.827 125 E CB 1.085 30.818 29.700 0.055 0.000 1.101 125 E HN 0.405 nan 8.360 nan 0.000 0.393 126 M N 1.760 121.448 119.600 0.147 0.000 2.283 126 M HA 0.100 4.577 4.480 -0.005 0.000 0.314 126 M C 1.280 177.655 176.300 0.125 0.000 1.153 126 M CA -0.192 55.225 55.300 0.195 0.000 1.084 126 M CB 1.454 34.279 32.600 0.375 0.000 1.468 126 M HN 0.664 nan 8.290 nan 0.000 0.474 127 S N -0.911 114.896 115.700 0.178 0.000 2.501 127 S HA -0.010 4.457 4.470 -0.005 0.000 0.220 127 S C 0.633 175.296 174.600 0.105 0.000 0.997 127 S CA -0.041 58.225 58.200 0.110 0.000 0.919 127 S CB -0.470 62.788 63.200 0.096 0.000 0.778 127 S HN 0.771 nan 8.310 nan 0.000 0.523 128 H N 1.048 120.134 119.070 0.027 0.000 2.546 128 H HA 0.411 4.963 4.556 -0.006 0.000 0.365 128 H C -2.315 173.016 175.328 0.004 0.000 1.220 128 H CA -1.862 54.197 56.048 0.017 0.000 1.386 128 H CB -0.451 29.328 29.762 0.027 0.000 1.510 128 H HN -0.082 nan 8.280 nan 0.000 0.591 129 P HA -0.120 nan 4.420 nan 0.000 0.215 129 P C 1.742 178.897 177.300 -0.242 0.000 1.157 129 P CA 2.411 65.433 63.100 -0.130 0.000 0.874 129 P CB -0.410 31.268 31.700 -0.035 0.000 0.790 130 G N -0.150 108.506 108.800 -0.240 0.000 2.479 130 G HA2 -0.240 3.716 3.960 -0.005 0.000 0.220 130 G HA3 -0.240 3.716 3.960 -0.005 0.000 0.220 130 G C 1.566 176.253 174.900 -0.356 0.000 1.115 130 G CA 0.747 45.727 45.100 -0.200 0.000 0.757 130 G HN 0.355 nan 8.290 nan 0.000 0.560 131 A N 0.804 123.200 122.820 -0.706 0.000 2.070 131 A HA -0.011 4.305 4.320 -0.005 0.000 0.220 131 A C 2.096 179.541 177.584 -0.231 0.000 1.159 131 A CA 1.641 53.434 52.037 -0.406 0.000 0.656 131 A CB -0.258 18.512 19.000 -0.383 0.000 0.800 131 A HN 0.509 nan 8.150 nan 0.000 0.453 132 E N -0.603 119.452 120.200 -0.241 0.000 2.274 132 E HA -0.116 4.231 4.350 -0.005 0.000 0.194 132 E C 1.894 178.344 176.600 -0.250 0.000 0.996 132 E CA 0.950 57.235 56.400 -0.193 0.000 0.840 132 E CB -0.254 29.347 29.700 -0.165 0.000 0.772 132 E HN 0.698 nan 8.360 nan 0.000 0.491 133 M N -0.586 118.793 119.600 -0.369 0.000 2.067 133 M HA -0.115 4.362 4.480 -0.005 0.000 0.260 133 M C 1.259 177.038 176.300 -0.868 0.000 1.069 133 M CA 1.889 56.764 55.300 -0.708 0.000 1.117 133 M CB -0.023 31.994 32.600 -0.972 0.000 1.334 133 M HN 0.128 nan 8.290 nan 0.000 0.407 134 F N -2.205 117.690 119.950 -0.093 0.000 2.671 134 F HA 0.244 4.772 4.527 0.001 0.000 0.303 134 F C 1.828 177.571 175.800 -0.096 0.000 0.935 134 F CA -0.360 57.581 58.000 -0.098 0.000 1.136 134 F CB 0.019 38.938 39.000 -0.134 0.000 0.929 134 F HN -0.124 nan 8.300 nan 0.000 0.659 135 I N 0.736 121.340 120.570 0.057 0.000 2.202 135 I HA -0.282 3.885 4.170 -0.005 0.000 0.242 135 I C 2.587 178.725 176.117 0.034 0.000 1.091 135 I CA 1.594 62.914 61.300 0.033 0.000 1.368 135 I CB -0.410 37.610 38.000 0.034 0.000 1.058 135 I HN 0.243 nan 8.210 nan 0.000 0.410 136 Q N 1.132 120.925 119.800 -0.011 0.000 2.077 136 Q HA -0.214 4.123 4.340 -0.005 0.000 0.206 136 Q C 2.182 178.182 176.000 -0.001 0.000 0.989 136 Q CA 2.145 57.938 55.803 -0.016 0.000 0.853 136 Q CB -0.379 28.326 28.738 -0.055 0.000 0.907 136 Q HN 0.560 nan 8.270 nan 0.000 0.418 137 G N -0.612 108.189 108.800 0.001 0.000 2.498 137 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.219 137 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.219 137 G C 1.137 176.058 174.900 0.034 0.000 1.119 137 G CA 0.714 45.822 45.100 0.013 0.000 0.766 137 G HN 0.476 nan 8.290 nan 0.000 0.552 138 A N 0.005 122.857 122.820 0.052 0.000 2.288 138 A HA 0.700 5.017 4.320 -0.005 0.000 0.216 138 A C 2.470 180.101 177.584 0.078 0.000 1.199 138 A CA 1.193 53.272 52.037 0.070 0.000 0.891 138 A CB -0.104 18.952 19.000 0.093 0.000 0.923 138 A HN 0.482 nan 8.150 nan 0.000 0.500 139 A N 0.966 123.827 122.820 0.069 0.000 1.892 139 A HA -0.237 4.080 4.320 -0.005 0.000 0.218 139 A C 1.683 179.302 177.584 0.058 0.000 1.188 139 A CA 2.150 54.232 52.037 0.076 0.000 0.631 139 A CB -0.552 18.482 19.000 0.056 0.000 0.822 139 A HN 0.405 nan 8.150 nan 0.000 0.447 140 D N -0.399 120.019 120.400 0.031 0.000 2.117 140 D HA -0.106 4.530 4.640 -0.005 0.000 0.197 140 D C 1.965 178.283 176.300 0.029 0.000 0.987 140 D CA 1.226 55.234 54.000 0.014 0.000 0.829 140 D CB -0.242 40.557 40.800 -0.001 0.000 0.961 140 D HN 0.425 nan 8.370 nan 0.000 0.460 141 E N 0.197 120.423 120.200 0.042 0.000 2.150 141 E HA -0.051 4.295 4.350 -0.005 0.000 0.193 141 E C 2.430 179.073 176.600 0.072 0.000 0.985 141 E CA 0.177 56.607 56.400 0.050 0.000 0.814 141 E CB -0.079 29.651 29.700 0.049 0.000 0.752 141 E HN 0.410 nan 8.360 nan 0.000 0.466 142 I N 1.003 121.630 120.570 0.094 0.000 2.315 142 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 142 I C 2.440 178.643 176.117 0.144 0.000 1.117 142 I CA 0.983 62.358 61.300 0.126 0.000 1.404 142 I CB -0.289 37.808 38.000 0.160 0.000 1.071 142 I HN -0.007 nan 8.210 nan 0.000 0.419 143 A N 0.949 123.841 122.820 0.121 0.000 1.877 143 A HA -0.190 4.127 4.320 -0.005 0.000 0.216 143 A C 2.400 180.040 177.584 0.095 0.000 1.186 143 A CA 1.381 53.486 52.037 0.114 0.000 0.620 143 A CB -0.537 18.459 19.000 -0.007 0.000 0.822 143 A HN 0.299 nan 8.150 nan 0.000 0.443 144 R N -1.190 119.344 120.500 0.056 0.000 2.096 144 R HA -0.119 4.218 4.340 -0.005 0.000 0.235 144 R C 2.337 178.683 176.300 0.075 0.000 1.127 144 R CA 1.565 57.693 56.100 0.047 0.000 0.968 144 R CB -0.472 29.847 30.300 0.030 0.000 0.861 144 R HN 0.715 nan 8.270 nan 0.000 0.440 145 M N 0.329 119.981 119.600 0.087 0.000 2.108 145 M HA -0.119 4.357 4.480 -0.005 0.000 0.261 145 M C 2.064 178.427 176.300 0.105 0.000 1.066 145 M CA 2.204 57.555 55.300 0.084 0.000 1.107 145 M CB -0.380 32.270 32.600 0.082 0.000 1.356 145 M HN 0.230 nan 8.290 nan 0.000 0.406 146 G N -0.306 108.595 108.800 0.167 0.000 2.418 146 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.217 146 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.217 146 G C 1.332 176.362 174.900 0.216 0.000 1.158 146 G CA 1.053 46.273 45.100 0.201 0.000 0.771 146 G HN 0.410 nan 8.290 nan 0.000 0.545 147 V N 1.537 121.589 119.914 0.230 0.000 2.287 147 V HA -0.169 3.948 4.120 -0.005 0.000 0.248 147 V C 2.518 178.669 176.094 0.094 0.000 1.053 147 V CA 2.189 64.585 62.300 0.159 0.000 1.027 147 V CB -0.440 31.429 31.823 0.076 0.000 0.646 147 V HN 0.279 nan 8.190 nan 0.000 0.447 148 D N -0.049 120.395 120.400 0.074 0.000 2.218 148 D HA -0.086 4.551 4.640 -0.005 0.000 0.204 148 D C 1.772 178.098 176.300 0.044 0.000 0.976 148 D CA 1.083 55.113 54.000 0.050 0.000 0.853 148 D CB -0.084 40.741 40.800 0.043 0.000 0.939 148 D HN 0.373 nan 8.370 nan 0.000 0.481 149 L N -0.828 120.425 121.223 0.049 0.000 2.592 149 L HA 0.219 4.555 4.340 -0.005 0.000 0.227 149 L C 1.342 178.226 176.870 0.024 0.000 1.127 149 L CA 0.189 55.048 54.840 0.032 0.000 0.884 149 L CB 0.171 42.246 42.059 0.026 0.000 1.065 149 L HN 0.077 nan 8.230 nan 0.000 0.457 150 G N 0.253 109.077 108.800 0.039 0.000 2.136 150 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.242 150 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.242 150 G C 0.270 175.179 174.900 0.014 0.000 0.989 150 G CA 0.050 45.168 45.100 0.030 0.000 0.682 150 G HN 0.098 nan 8.290 nan 0.000 0.522 151 V N 0.235 120.154 119.914 0.007 0.000 2.655 151 V HA 0.228 4.345 4.120 -0.005 0.000 0.300 151 V C 1.436 177.497 176.094 -0.055 0.000 1.044 151 V CA 1.290 63.520 62.300 -0.117 0.000 1.095 151 V CB 1.399 33.059 31.823 -0.272 0.000 0.952 151 V HN 0.427 nan 8.190 nan 0.000 0.485 152 K N 2.381 122.702 120.400 -0.132 0.000 2.373 152 K HA 0.253 4.569 4.320 -0.005 0.000 0.200 152 K C -0.020 176.567 176.600 -0.022 0.000 1.054 152 K CA -0.070 56.227 56.287 0.016 0.000 1.065 152 K CB 0.449 32.939 32.500 -0.017 0.000 0.886 152 K HN 0.596 nan 8.250 nan 0.000 0.546 153 N N 0.645 119.109 118.700 -0.393 0.000 2.342 153 N HA 0.293 5.030 4.740 -0.005 0.000 0.293 153 N C -1.258 173.919 175.510 -0.554 0.000 1.026 153 N CA -0.288 52.463 53.050 -0.498 0.000 0.857 153 N CB 1.355 39.038 38.487 -1.339 0.000 1.256 153 N HN -0.095 nan 8.380 nan 0.000 0.484 154 Y N -0.555 119.742 120.300 -0.005 0.000 2.609 154 Y HA 0.561 5.108 4.550 -0.005 0.000 0.342 154 Y C -0.157 175.841 175.900 0.163 0.000 1.058 154 Y CA -0.955 57.202 58.100 0.094 0.000 1.055 154 Y CB 1.709 40.194 38.460 0.041 0.000 1.292 154 Y HN 0.076 nan 8.280 nan 0.000 0.476 155 V N 1.236 121.324 119.914 0.290 0.000 2.531 155 V HA 0.892 5.008 4.120 -0.005 0.000 0.301 155 V C -0.120 176.056 176.094 0.137 0.000 1.034 155 V CA -0.617 61.785 62.300 0.170 0.000 0.865 155 V CB 1.426 33.316 31.823 0.112 0.000 0.995 155 V HN 0.936 nan 8.190 nan 0.000 0.424 156 G N 4.130 112.984 108.800 0.090 0.000 2.605 156 G HA2 0.788 4.745 3.960 -0.005 0.000 0.296 156 G HA3 0.788 4.745 3.960 -0.005 0.000 0.296 156 G C -3.224 171.706 174.900 0.050 0.000 1.304 156 G CA -1.669 43.471 45.100 0.067 0.000 0.941 156 G HN 0.490 nan 8.290 nan 0.000 0.475 157 P HA 0.138 nan 4.420 nan 0.000 0.282 157 P C 0.697 178.016 177.300 0.031 0.000 1.274 157 P CA 0.006 63.128 63.100 0.037 0.000 0.770 157 P CB 2.025 33.743 31.700 0.030 0.000 0.867 158 S N 3.110 118.832 115.700 0.036 0.000 2.423 158 S HA -0.102 4.365 4.470 -0.005 0.000 0.231 158 S C 1.664 176.284 174.600 0.034 0.000 1.014 158 S CA 1.925 60.149 58.200 0.041 0.000 0.965 158 S CB -1.018 62.201 63.200 0.031 0.000 0.785 158 S HN 0.617 nan 8.310 nan 0.000 0.495 159 T N -0.378 114.191 114.554 0.024 0.000 3.051 159 T HA 0.103 4.450 4.350 -0.005 0.000 0.269 159 T C 0.812 175.515 174.700 0.005 0.000 1.127 159 T CA 0.396 62.505 62.100 0.015 0.000 1.107 159 T CB -0.298 68.579 68.868 0.013 0.000 0.898 159 T HN 0.344 nan 8.240 nan 0.000 0.517 160 R N 1.476 121.976 120.500 0.000 0.000 2.547 160 R HA 0.253 4.590 4.340 -0.005 0.000 0.280 160 R C -2.126 174.156 176.300 -0.030 0.000 1.630 160 R CA -1.904 54.185 56.100 -0.019 0.000 1.470 160 R CB 1.356 31.636 30.300 -0.034 0.000 1.178 160 R HN 0.171 nan 8.270 nan 0.000 0.591 161 P HA -0.217 nan 4.420 nan 0.000 0.216 161 P C 0.454 177.648 177.300 -0.178 0.000 1.154 161 P CA 1.519 64.623 63.100 0.006 0.000 0.865 161 P CB 0.555 32.319 31.700 0.107 0.000 0.789 162 E N -0.830 119.286 120.200 -0.139 0.000 2.150 162 E HA -0.109 4.237 4.350 -0.005 0.000 0.193 162 E C 2.295 178.766 176.600 -0.216 0.000 0.985 162 E CA 0.830 57.113 56.400 -0.195 0.000 0.814 162 E CB -0.459 29.178 29.700 -0.105 0.000 0.752 162 E HN 0.130 nan 8.360 nan 0.000 0.466 163 R N -0.104 120.303 120.500 -0.154 0.000 2.073 163 R HA -0.004 4.333 4.340 -0.005 0.000 0.229 163 R C 2.238 178.442 176.300 -0.161 0.000 1.120 163 R CA 0.500 56.523 56.100 -0.127 0.000 0.967 163 R CB -0.797 29.458 30.300 -0.076 0.000 0.862 163 R HN 0.216 nan 8.270 nan 0.000 0.436 164 L N 0.925 122.038 121.223 -0.183 0.000 2.083 164 L HA -0.086 4.251 4.340 -0.005 0.000 0.209 164 L C 2.376 179.034 176.870 -0.354 0.000 1.083 164 L CA 1.727 56.462 54.840 -0.175 0.000 0.752 164 L CB -0.720 41.298 42.059 -0.069 0.000 0.899 164 L HN 0.082 nan 8.230 nan 0.000 0.433 165 S N -0.871 114.392 115.700 -0.728 0.000 2.368 165 S HA -0.235 4.231 4.470 -0.005 0.000 0.225 165 S C 2.268 176.635 174.600 -0.390 0.000 1.030 165 S CA 1.313 58.931 58.200 -0.969 0.000 0.999 165 S CB -0.318 62.154 63.200 -1.214 0.000 0.844 165 S HN 0.501 nan 8.310 nan 0.000 0.459 166 R N 0.941 121.274 120.500 -0.279 0.000 2.096 166 R HA 0.049 4.386 4.340 -0.005 0.000 0.235 166 R C 2.145 178.365 176.300 -0.134 0.000 1.127 166 R CA 1.588 57.591 56.100 -0.163 0.000 0.968 166 R CB -1.203 29.022 30.300 -0.125 0.000 0.861 166 R HN 0.480 nan 8.270 nan 0.000 0.440 167 L N 0.622 121.762 121.223 -0.138 0.000 2.046 167 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 167 L C 2.283 179.067 176.870 -0.144 0.000 1.077 167 L CA 2.065 56.831 54.840 -0.123 0.000 0.747 167 L CB -0.730 41.274 42.059 -0.091 0.000 0.896 167 L HN 0.180 nan 8.230 nan 0.000 0.432 168 R N 0.363 120.794 120.500 -0.116 0.000 2.081 168 R HA -0.219 4.117 4.340 -0.005 0.000 0.235 168 R C 2.267 178.527 176.300 -0.067 0.000 1.131 168 R CA 2.081 58.141 56.100 -0.066 0.000 0.960 168 R CB -0.772 29.551 30.300 0.037 0.000 0.856 168 R HN 0.672 nan 8.270 nan 0.000 0.436 169 E N -0.184 119.973 120.200 -0.071 0.000 2.077 169 E HA -0.179 4.168 4.350 -0.005 0.000 0.193 169 E C 1.878 178.438 176.600 -0.066 0.000 0.989 169 E CA 1.701 58.069 56.400 -0.053 0.000 0.800 169 E CB -0.145 29.523 29.700 -0.054 0.000 0.746 169 E HN 0.505 nan 8.360 nan 0.000 0.452 170 I N 1.488 122.002 120.570 -0.093 0.000 2.252 170 I HA -0.222 3.945 4.170 -0.005 0.000 0.245 170 I C 2.559 178.595 176.117 -0.135 0.000 1.102 170 I CA 1.003 62.244 61.300 -0.099 0.000 1.385 170 I CB -0.306 37.633 38.000 -0.101 0.000 1.064 170 I HN 0.311 nan 8.210 nan 0.000 0.414 171 I N -1.118 119.318 120.570 -0.224 0.000 3.059 171 I HA 0.327 4.494 4.170 -0.005 0.000 0.270 171 I C 1.058 177.096 176.117 -0.131 0.000 1.238 171 I CA 0.383 61.505 61.300 -0.297 0.000 1.478 171 I CB -0.789 36.807 38.000 -0.672 0.000 1.097 171 I HN 0.234 nan 8.210 nan 0.000 0.455 172 G N 1.661 110.413 108.800 -0.081 0.000 2.781 172 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.683 172 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.683 172 G C 0.057 174.957 174.900 -0.000 0.000 1.390 172 G CA -0.051 45.033 45.100 -0.026 0.000 0.850 172 G HN 0.268 nan 8.290 nan 0.000 0.557 173 Q N 0.157 119.969 119.800 0.020 0.000 2.224 173 Q HA -0.054 4.283 4.340 -0.005 0.000 0.203 173 Q C 2.327 178.360 176.000 0.055 0.000 0.970 173 Q CA 2.375 58.201 55.803 0.039 0.000 0.865 173 Q CB -0.294 28.466 28.738 0.036 0.000 0.922 173 Q HN 0.882 nan 8.270 nan 0.000 0.445 174 D N 0.141 120.570 120.400 0.048 0.000 2.117 174 D HA -0.083 4.554 4.640 -0.005 0.000 0.197 174 D C 0.412 176.769 176.300 0.095 0.000 0.987 174 D CA 0.563 54.599 54.000 0.060 0.000 0.829 174 D CB -0.270 40.558 40.800 0.046 0.000 0.961 174 D HN -0.143 nan 8.370 nan 0.000 0.460 175 S N -0.562 115.202 115.700 0.106 0.000 2.579 175 S HA 0.205 4.671 4.470 -0.005 0.000 0.275 175 S C -0.325 174.423 174.600 0.246 0.000 1.345 175 S CA -0.702 57.608 58.200 0.183 0.000 1.031 175 S CB 0.353 63.658 63.200 0.175 0.000 0.892 175 S HN 0.230 nan 8.310 nan 0.000 0.529 176 F N 2.652 122.663 119.950 0.101 0.000 2.410 176 F HA 0.607 5.130 4.527 -0.006 0.000 0.349 176 F C -0.696 175.211 175.800 0.177 0.000 1.117 176 F CA -1.309 56.748 58.000 0.095 0.000 1.104 176 F CB 0.683 39.697 39.000 0.024 0.000 1.122 176 F HN 0.326 nan 8.300 nan 0.000 0.483 177 L N 8.825 129.883 121.223 -0.275 0.000 2.376 177 L HA 0.615 4.952 4.340 -0.005 0.000 0.275 177 L C -1.074 175.594 176.870 -0.337 0.000 0.987 177 L CA -0.675 54.068 54.840 -0.163 0.000 0.828 177 L CB 1.315 43.359 42.059 -0.025 0.000 1.249 177 L HN 0.574 nan 8.230 nan 0.000 0.409 178 I N 0.976 121.434 120.570 -0.186 0.000 2.648 178 I HA 0.833 5.000 4.170 -0.005 0.000 0.304 178 I C -0.568 175.522 176.117 -0.045 0.000 1.009 178 I CA -0.574 60.628 61.300 -0.164 0.000 1.114 178 I CB 2.146 40.058 38.000 -0.146 0.000 1.293 178 I HN 0.619 nan 8.210 nan 0.000 0.449 179 S N 5.361 121.039 115.700 -0.036 0.000 2.677 179 S HA 0.648 5.115 4.470 -0.005 0.000 0.283 179 S C -2.847 171.753 174.600 -0.001 0.000 1.159 179 S CA -1.086 57.114 58.200 -0.001 0.000 1.001 179 S CB 1.851 65.063 63.200 0.019 0.000 1.032 179 S HN 0.658 nan 8.310 nan 0.000 0.487 180 P HA 0.593 nan 4.420 nan 0.000 0.283 180 P C 0.505 177.818 177.300 0.021 0.000 1.278 180 P CA 0.054 63.159 63.100 0.009 0.000 0.834 180 P CB 1.280 32.986 31.700 0.010 0.000 1.150 181 G N -1.114 107.697 108.800 0.017 0.000 2.168 181 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.197 181 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.197 181 G C -0.273 174.631 174.900 0.008 0.000 0.997 181 G CA -0.237 44.876 45.100 0.020 0.000 0.658 181 G HN 0.481 nan 8.290 nan 0.000 0.513 182 V N 0.945 120.859 119.914 -0.001 0.000 2.488 182 V HA 0.645 4.761 4.120 -0.005 0.000 0.277 182 V C 1.545 177.625 176.094 -0.025 0.000 1.046 182 V CA 1.330 63.624 62.300 -0.009 0.000 0.986 182 V CB 0.526 32.342 31.823 -0.011 0.000 0.989 182 V HN 1.963 nan 8.190 nan 0.000 0.475 183 G N 4.925 113.709 108.800 -0.026 0.000 3.226 183 G HA2 -0.196 3.760 3.960 -0.005 0.000 0.270 183 G HA3 -0.196 3.760 3.960 -0.005 0.000 0.270 183 G C 1.150 176.026 174.900 -0.040 0.000 1.592 183 G CA 0.322 45.398 45.100 -0.040 0.000 1.055 183 G HN 1.319 nan 8.290 nan 0.000 0.582 184 A N -0.060 122.727 122.820 -0.055 0.000 1.917 184 A HA -0.073 4.244 4.320 -0.005 0.000 0.219 184 A C 2.213 179.783 177.584 -0.023 0.000 1.182 184 A CA 2.664 54.672 52.037 -0.049 0.000 0.633 184 A CB -0.624 18.334 19.000 -0.070 0.000 0.819 184 A HN 0.799 nan 8.150 nan 0.000 0.448 185 Q N -2.044 117.748 119.800 -0.012 0.000 2.444 185 Q HA 0.273 4.609 4.340 -0.005 0.000 0.206 185 Q C 1.214 177.216 176.000 0.004 0.000 0.948 185 Q CA 0.434 56.240 55.803 0.005 0.000 0.946 185 Q CB 0.153 28.904 28.738 0.021 0.000 1.027 185 Q HN 0.930 nan 8.270 nan 0.000 0.513 186 G N 0.125 108.923 108.800 -0.005 0.000 2.213 186 G HA2 -0.214 3.742 3.960 -0.005 0.000 0.226 186 G HA3 -0.214 3.742 3.960 -0.005 0.000 0.226 186 G C 0.400 175.300 174.900 -0.000 0.000 0.992 186 G CA -0.457 44.641 45.100 -0.004 0.000 0.632 186 G HN 0.521 nan 8.290 nan 0.000 0.511 187 G N 0.044 108.846 108.800 0.003 0.000 2.491 187 G HA2 0.448 4.405 3.960 -0.005 0.000 0.242 187 G HA3 0.448 4.405 3.960 -0.005 0.000 0.242 187 G C -0.465 174.436 174.900 0.003 0.000 1.266 187 G CA 0.665 45.771 45.100 0.009 0.000 0.844 187 G HN 0.432 nan 8.290 nan 0.000 0.571 188 D N 1.501 121.906 120.400 0.008 0.000 2.193 188 D HA 0.402 5.039 4.640 -0.005 0.000 0.244 188 D C -1.363 174.936 176.300 -0.002 0.000 1.064 188 D CA -1.804 52.196 54.000 -0.000 0.000 0.845 188 D CB 2.172 42.973 40.800 0.002 0.000 1.148 188 D HN 0.022 nan 8.370 nan 0.000 0.464 189 P HA -0.068 nan 4.420 nan 0.000 0.213 189 P C 1.312 178.600 177.300 -0.021 0.000 1.170 189 P CA 1.355 64.446 63.100 -0.016 0.000 0.902 189 P CB 0.098 31.785 31.700 -0.023 0.000 0.789 190 G N -0.062 108.722 108.800 -0.027 0.000 2.446 190 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.217 190 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.217 190 G C 1.544 176.408 174.900 -0.059 0.000 1.168 190 G CA 0.692 45.767 45.100 -0.041 0.000 0.771 190 G HN 0.194 nan 8.290 nan 0.000 0.551 191 E N 0.403 120.582 120.200 -0.035 0.000 2.077 191 E HA -0.095 4.252 4.350 -0.005 0.000 0.193 191 E C 2.804 179.393 176.600 -0.018 0.000 0.989 191 E CA 1.426 57.809 56.400 -0.029 0.000 0.800 191 E CB -0.741 28.975 29.700 0.028 0.000 0.746 191 E HN 0.357 nan 8.360 nan 0.000 0.452 192 T N 1.711 116.278 114.554 0.021 0.000 2.788 192 T HA -0.062 4.284 4.350 -0.005 0.000 0.268 192 T C 1.936 176.642 174.700 0.010 0.000 1.044 192 T CA 0.635 62.775 62.100 0.067 0.000 1.139 192 T CB -0.134 68.761 68.868 0.045 0.000 0.867 192 T HN 0.106 nan 8.240 nan 0.000 0.454 193 L N 0.601 121.793 121.223 -0.052 0.000 2.622 193 L HA 0.094 4.431 4.340 -0.005 0.000 0.233 193 L C 2.507 179.270 176.870 -0.179 0.000 1.156 193 L CA 0.466 55.260 54.840 -0.076 0.000 0.866 193 L CB -0.345 41.683 42.059 -0.052 0.000 0.980 193 L HN 0.172 nan 8.230 nan 0.000 0.448 194 R N -0.683 119.596 120.500 -0.368 0.000 2.148 194 R HA -0.048 4.289 4.340 -0.005 0.000 0.223 194 R C 1.432 177.242 176.300 -0.818 0.000 1.088 194 R CA 1.293 56.978 56.100 -0.692 0.000 0.985 194 R CB 0.038 29.664 30.300 -1.123 0.000 0.880 194 R HN 0.328 nan 8.270 nan 0.000 0.451 195 F N -0.783 119.160 119.950 -0.012 0.000 2.619 195 F HA 0.364 4.888 4.527 -0.005 0.000 0.281 195 F C 0.973 176.757 175.800 -0.026 0.000 1.065 195 F CA -0.621 57.368 58.000 -0.018 0.000 1.304 195 F CB 0.106 39.093 39.000 -0.021 0.000 1.059 195 F HN -0.153 nan 8.300 nan 0.000 0.648 196 A N 0.641 123.529 122.820 0.112 0.000 2.302 196 A HA 0.261 4.577 4.320 -0.005 0.000 0.285 196 A C 0.626 178.199 177.584 -0.018 0.000 1.105 196 A CA -0.364 51.688 52.037 0.025 0.000 0.816 196 A CB 0.233 19.239 19.000 0.009 0.000 1.067 196 A HN 0.245 nan 8.150 nan 0.000 0.489 197 D N 0.270 120.624 120.400 -0.076 0.000 2.249 197 D HA 0.246 4.883 4.640 -0.005 0.000 0.205 197 D C 0.607 176.914 176.300 0.011 0.000 0.962 197 D CA 1.686 55.684 54.000 -0.003 0.000 0.860 197 D CB 0.313 41.153 40.800 0.066 0.000 0.955 197 D HN 0.672 nan 8.370 nan 0.000 0.505 198 A N 0.612 123.380 122.820 -0.086 0.000 2.594 198 A HA 0.587 4.903 4.320 -0.005 0.000 0.295 198 A C -0.914 176.647 177.584 -0.038 0.000 1.071 198 A CA -0.820 51.208 52.037 -0.015 0.000 0.685 198 A CB 1.240 20.275 19.000 0.059 0.000 1.285 198 A HN 0.104 nan 8.150 nan 0.000 0.405 199 I N -0.803 119.762 120.570 -0.008 0.000 2.525 199 I HA 0.739 4.906 4.170 -0.005 0.000 0.301 199 I C -0.824 175.286 176.117 -0.011 0.000 0.992 199 I CA -0.871 60.422 61.300 -0.012 0.000 1.162 199 I CB 1.591 39.587 38.000 -0.006 0.000 1.332 199 I HN 0.476 nan 8.210 nan 0.000 0.458 200 I N 5.416 125.976 120.570 -0.017 0.000 2.336 200 I HA 0.443 4.610 4.170 -0.005 0.000 0.292 200 I C -0.672 175.440 176.117 -0.008 0.000 0.991 200 I CA -0.800 60.489 61.300 -0.017 0.000 1.227 200 I CB 1.824 39.805 38.000 -0.031 0.000 1.366 200 I HN 0.351 nan 8.210 nan 0.000 0.466 201 V N 5.671 125.584 119.914 -0.001 0.000 2.577 201 V HA 0.554 4.671 4.120 -0.005 0.000 0.303 201 V C 0.480 176.581 176.094 0.012 0.000 1.042 201 V CA -0.303 61.991 62.300 -0.010 0.000 0.872 201 V CB 1.393 33.202 31.823 -0.023 0.000 0.998 201 V HN 0.966 nan 8.190 nan 0.000 0.423 202 G N 3.139 111.930 108.800 -0.015 0.000 2.508 202 G HA2 0.126 4.083 3.960 -0.005 0.000 0.217 202 G HA3 0.126 4.083 3.960 -0.005 0.000 0.217 202 G C 1.078 175.697 174.900 -0.469 0.000 2.004 202 G CA -0.137 44.976 45.100 0.022 0.000 0.750 202 G HN 0.536 nan 8.290 nan 0.000 0.730 203 R N 0.600 120.648 120.500 -0.753 0.000 2.103 203 R HA -0.083 4.254 4.340 -0.005 0.000 0.242 203 R C 2.825 178.824 176.300 -0.502 0.000 1.142 203 R CA 1.659 57.180 56.100 -0.966 0.000 0.960 203 R CB -0.440 29.560 30.300 -0.499 0.000 0.858 203 R HN 0.298 nan 8.270 nan 0.000 0.439 204 S N 0.246 115.777 115.700 -0.281 0.000 2.440 204 S HA -0.108 4.359 4.470 -0.005 0.000 0.240 204 S C 1.747 176.260 174.600 -0.145 0.000 1.014 204 S CA 1.056 59.156 58.200 -0.167 0.000 0.980 204 S CB -0.077 63.056 63.200 -0.112 0.000 0.775 204 S HN 0.260 nan 8.310 nan 0.000 0.499 205 I N -0.425 120.050 120.570 -0.159 0.000 2.900 205 I HA 0.003 4.169 4.170 -0.005 0.000 0.251 205 I C 2.029 178.139 176.117 -0.010 0.000 1.102 205 I CA 0.422 61.681 61.300 -0.068 0.000 1.457 205 I CB -0.376 37.615 38.000 -0.014 0.000 1.285 205 I HN 0.349 nan 8.210 nan 0.000 0.459 206 Y N 0.253 120.554 120.300 0.001 0.000 2.571 206 Y HA 0.076 4.622 4.550 -0.006 0.000 0.294 206 Y C 1.665 177.573 175.900 0.013 0.000 1.141 206 Y CA 0.611 58.718 58.100 0.012 0.000 1.308 206 Y CB -0.489 37.984 38.460 0.022 0.000 1.002 206 Y HN 0.063 nan 8.280 nan 0.000 0.551 207 L N 0.494 121.690 121.223 -0.045 0.000 2.664 207 L HA 0.528 4.865 4.340 -0.005 0.000 0.233 207 L C 1.233 178.098 176.870 -0.009 0.000 1.113 207 L CA -0.452 54.390 54.840 0.003 0.000 0.896 207 L CB -0.644 41.350 42.059 -0.109 0.000 1.163 207 L HN 0.283 nan 8.230 nan 0.000 0.497 208 A N -0.577 122.228 122.820 -0.026 0.000 2.445 208 A HA 0.118 4.435 4.320 -0.005 0.000 0.242 208 A C 0.998 178.586 177.584 0.006 0.000 1.075 208 A CA 0.055 52.081 52.037 -0.020 0.000 0.777 208 A CB 0.066 19.047 19.000 -0.032 0.000 1.013 208 A HN 0.365 nan 8.150 nan 0.000 0.493 209 D N 0.300 120.701 120.400 0.002 0.000 2.123 209 D HA -0.098 4.539 4.640 -0.005 0.000 0.196 209 D C 0.524 176.833 176.300 0.015 0.000 0.992 209 D CA 1.764 55.770 54.000 0.011 0.000 0.833 209 D CB 0.094 40.897 40.800 0.005 0.000 0.954 209 D HN 0.484 nan 8.370 nan 0.000 0.455 210 N N -0.738 117.967 118.700 0.009 0.000 2.746 210 N HA 0.146 4.883 4.740 -0.005 0.000 0.250 210 N C -2.268 173.246 175.510 0.008 0.000 1.146 210 N CA -1.781 51.277 53.050 0.014 0.000 0.828 210 N CB 1.501 39.994 38.487 0.009 0.000 1.158 210 N HN -0.236 nan 8.380 nan 0.000 0.519 211 P HA -0.134 nan 4.420 nan 0.000 0.216 211 P C 1.050 178.353 177.300 0.005 0.000 1.154 211 P CA 1.470 64.583 63.100 0.021 0.000 0.865 211 P CB 0.388 32.120 31.700 0.055 0.000 0.789 212 A N -0.216 122.630 122.820 0.044 0.000 1.902 212 A HA -0.126 4.190 4.320 -0.005 0.000 0.217 212 A C 2.325 179.869 177.584 -0.067 0.000 1.181 212 A CA 2.153 54.240 52.037 0.083 0.000 0.623 212 A CB -1.604 17.510 19.000 0.190 0.000 0.818 212 A HN 0.204 nan 8.150 nan 0.000 0.443 213 A N -0.310 122.489 122.820 -0.036 0.000 1.930 213 A HA 0.215 4.532 4.320 -0.005 0.000 0.217 213 A C 2.459 179.975 177.584 -0.113 0.000 1.175 213 A CA 1.897 53.895 52.037 -0.065 0.000 0.627 213 A CB -0.869 18.116 19.000 -0.025 0.000 0.815 213 A HN 0.993 nan 8.150 nan 0.000 0.443 214 A N -0.068 122.693 122.820 -0.099 0.000 1.898 214 A HA 0.196 4.513 4.320 -0.005 0.000 0.216 214 A C 2.500 179.988 177.584 -0.160 0.000 1.181 214 A CA 1.968 53.942 52.037 -0.104 0.000 0.620 214 A CB -0.981 17.974 19.000 -0.075 0.000 0.819 214 A HN 0.990 nan 8.150 nan 0.000 0.442 215 A N -0.136 122.547 122.820 -0.228 0.000 1.898 215 A HA 0.193 4.510 4.320 -0.005 0.000 0.216 215 A C 2.505 179.796 177.584 -0.489 0.000 1.181 215 A CA 2.011 53.851 52.037 -0.328 0.000 0.620 215 A CB -1.021 17.758 19.000 -0.369 0.000 0.819 215 A HN 1.040 nan 8.150 nan 0.000 0.442 216 A N -0.413 122.014 122.820 -0.655 0.000 1.902 216 A HA 0.101 4.418 4.320 -0.005 0.000 0.217 216 A C 2.405 179.853 177.584 -0.226 0.000 1.181 216 A CA 1.965 53.693 52.037 -0.514 0.000 0.623 216 A CB -1.386 17.410 19.000 -0.339 0.000 0.818 216 A HN 0.730 nan 8.150 nan 0.000 0.443 217 G N -0.019 108.677 108.800 -0.174 0.000 2.418 217 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.217 217 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.217 217 G C 1.526 176.372 174.900 -0.091 0.000 1.158 217 G CA 1.119 46.157 45.100 -0.103 0.000 0.771 217 G HN 0.487 nan 8.290 nan 0.000 0.545 218 I N 0.504 121.009 120.570 -0.108 0.000 2.179 218 I HA -0.126 4.040 4.170 -0.005 0.000 0.242 218 I C 2.655 178.732 176.117 -0.066 0.000 1.088 218 I CA 0.858 62.110 61.300 -0.079 0.000 1.357 218 I CB -0.215 37.736 38.000 -0.081 0.000 1.051 218 I HN 0.139 nan 8.210 nan 0.000 0.409 219 I N 0.583 121.101 120.570 -0.086 0.000 2.286 219 I HA -0.282 3.885 4.170 -0.005 0.000 0.248 219 I C 2.591 178.691 176.117 -0.029 0.000 1.115 219 I CA 1.245 62.518 61.300 -0.045 0.000 1.392 219 I CB -0.349 37.629 38.000 -0.038 0.000 1.065 219 I HN 0.254 nan 8.210 nan 0.000 0.418 220 E N 1.608 121.783 120.200 -0.042 0.000 2.038 220 E HA -0.239 4.108 4.350 -0.005 0.000 0.195 220 E C 2.129 178.716 176.600 -0.021 0.000 1.000 220 E CA 2.146 58.531 56.400 -0.024 0.000 0.803 220 E CB -0.246 29.435 29.700 -0.031 0.000 0.750 220 E HN 0.465 nan 8.360 nan 0.000 0.448 221 S N -1.100 114.583 115.700 -0.028 0.000 2.603 221 S HA -0.032 4.434 4.470 -0.005 0.000 0.229 221 S C 1.366 175.953 174.600 -0.022 0.000 0.972 221 S CA 0.619 58.805 58.200 -0.024 0.000 0.935 221 S CB -0.087 63.096 63.200 -0.028 0.000 0.769 221 S HN 0.254 nan 8.310 nan 0.000 0.536 222 I N 0.541 121.099 120.570 -0.019 0.000 4.181 222 I HA 0.282 4.448 4.170 -0.005 0.000 0.331 222 I C 0.897 177.009 176.117 -0.008 0.000 1.312 222 I CA -0.469 60.821 61.300 -0.016 0.000 1.146 222 I CB -0.001 37.991 38.000 -0.013 0.000 1.074 222 I HN 0.086 nan 8.210 nan 0.000 0.402 223 K N 0.000 120.398 120.400 -0.004 0.000 2.780 223 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 223 K CA 0.000 56.289 56.287 0.003 0.000 0.838 223 K CB 0.000 32.503 32.500 0.005 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543