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 1kly_1_A 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 SI 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 0.000 176.158 176.094 0.107 0.000 1.182 11 V CA 0.000 62.385 62.300 0.141 0.000 1.235 11 V CB 0.000 31.932 31.823 0.182 0.000 1.184 12 M N 2.946 122.594 119.600 0.081 0.000 2.284 12 M HA 0.267 4.747 4.480 0.001 0.000 0.351 12 M C 1.033 177.382 176.300 0.081 0.000 1.443 12 M CA 1.819 57.161 55.300 0.069 0.000 1.031 12 M CB -0.819 31.813 32.600 0.054 0.000 1.893 12 M HN 1.064 nan 8.290 nan 0.000 0.456 13 N N 2.898 121.644 118.700 0.077 0.000 2.732 13 N HA -0.252 4.488 4.740 0.001 0.000 0.250 13 N C -0.623 174.930 175.510 0.070 0.000 1.097 13 N CA 0.984 54.080 53.050 0.077 0.000 0.812 13 N CB -0.860 37.688 38.487 0.102 0.000 1.148 13 N HN 0.822 nan 8.380 nan 0.000 0.572 14 R N -2.488 118.062 120.500 0.083 0.000 3.758 14 R HA -0.201 4.139 4.340 0.001 0.000 0.299 14 R C -0.966 175.373 176.300 0.065 0.000 1.182 14 R CA 0.941 57.092 56.100 0.085 0.000 0.809 14 R CB -1.504 28.833 30.300 0.061 0.000 1.249 14 R HN 0.331 nan 8.270 nan 0.000 0.497 15 L N 0.810 122.075 121.223 0.070 0.000 2.376 15 L HA 0.568 4.908 4.340 0.001 0.000 0.275 15 L C -0.579 176.326 176.870 0.058 0.000 0.987 15 L CA -0.636 54.236 54.840 0.053 0.000 0.828 15 L CB 1.625 43.714 42.059 0.050 0.000 1.249 15 L HN 0.095 nan 8.230 nan 0.000 0.409 16 I N 5.470 126.064 120.570 0.041 0.000 2.378 16 I HA 0.323 4.493 4.170 0.001 0.000 0.291 16 I C -0.747 175.385 176.117 0.025 0.000 0.992 16 I CA -0.878 60.442 61.300 0.032 0.000 1.154 16 I CB 1.846 39.852 38.000 0.010 0.000 1.315 16 I HN 0.486 nan 8.210 nan 0.000 0.448 17 L N 7.126 128.369 121.223 0.034 0.000 2.319 17 L HA 0.549 4.889 4.340 0.001 0.000 0.280 17 L C 0.242 177.141 176.870 0.048 0.000 1.099 17 L CA 0.127 54.997 54.840 0.050 0.000 0.828 17 L CB 0.954 43.046 42.059 0.056 0.000 1.150 17 L HN 0.688 nan 8.230 nan 0.000 0.442 18 A N 6.245 129.112 122.820 0.079 0.000 2.391 18 A HA 0.472 4.793 4.320 0.001 0.000 0.316 18 A C -0.060 177.599 177.584 0.124 0.000 1.381 18 A CA -0.514 51.567 52.037 0.074 0.000 0.998 18 A CB -0.209 18.845 19.000 0.090 0.000 1.147 18 A HN 0.757 nan 8.150 nan 0.000 0.545 19 M N 3.207 122.811 119.600 0.007 0.000 2.664 19 M HA 0.255 4.735 4.480 0.001 0.000 0.332 19 M C -0.689 175.487 176.300 -0.207 0.000 1.354 19 M CA -0.796 54.450 55.300 -0.090 0.000 1.399 19 M CB -0.369 32.206 32.600 -0.041 0.000 1.224 19 M HN 0.515 nan 8.290 nan 0.000 0.479 20 D N 3.652 123.829 120.400 -0.373 0.000 2.388 20 D HA 0.171 4.811 4.640 0.001 0.000 0.221 20 D C 0.103 176.142 176.300 -0.435 0.000 1.133 20 D CA 0.163 53.984 54.000 -0.297 0.000 0.831 20 D CB 0.168 40.945 40.800 -0.039 0.000 0.962 20 D HN 0.479 nan 8.370 nan 0.000 0.502 21 L N 0.303 121.171 121.223 -0.592 0.000 2.452 21 L HA 0.188 4.528 4.340 0.001 0.000 0.267 21 L C 1.752 178.528 176.870 -0.157 0.000 1.188 21 L CA -0.043 54.582 54.840 -0.358 0.000 0.821 21 L CB 0.833 42.725 42.059 -0.279 0.000 1.102 21 L HN -0.209 nan 8.230 nan 0.000 0.470 22 M N 1.023 120.575 119.600 -0.080 0.000 2.465 22 M HA 0.065 4.545 4.480 0.001 0.000 0.249 22 M C 0.189 176.483 176.300 -0.010 0.000 1.130 22 M CA 0.205 55.483 55.300 -0.037 0.000 1.067 22 M CB 0.043 32.631 32.600 -0.020 0.000 1.394 22 M HN 0.677 nan 8.290 nan 0.000 0.483 23 N N 0.016 118.716 118.700 -0.001 0.000 2.399 23 N HA 0.231 4.971 4.740 0.001 0.000 0.295 23 N C 0.552 176.092 175.510 0.049 0.000 1.048 23 N CA -0.664 52.399 53.050 0.023 0.000 0.886 23 N CB 1.270 39.770 38.487 0.022 0.000 1.185 23 N HN -0.001 nan 8.380 nan 0.000 0.487 24 R N 1.884 122.424 120.500 0.068 0.000 2.091 24 R HA -0.199 4.142 4.340 0.001 0.000 0.238 24 R C 0.350 176.717 176.300 0.113 0.000 1.136 24 R CA 2.010 58.178 56.100 0.115 0.000 0.959 24 R CB -0.251 30.111 30.300 0.103 0.000 0.856 24 R HN 0.715 nan 8.270 nan 0.000 0.437 25 D N 0.531 120.975 120.400 0.073 0.000 2.097 25 D HA -0.150 4.491 4.640 0.001 0.000 0.195 25 D C 1.455 177.794 176.300 0.065 0.000 0.989 25 D CA 1.351 55.389 54.000 0.062 0.000 0.827 25 D CB -0.347 40.479 40.800 0.043 0.000 0.966 25 D HN 0.323 nan 8.370 nan 0.000 0.456 26 D N 0.514 120.948 120.400 0.057 0.000 2.117 26 D HA -0.055 4.585 4.640 0.001 0.000 0.198 26 D C 2.039 178.378 176.300 0.065 0.000 0.982 26 D CA 1.053 55.084 54.000 0.051 0.000 0.828 26 D CB -0.275 40.546 40.800 0.035 0.000 0.967 26 D HN 0.121 nan 8.370 nan 0.000 0.464 27 A N 0.968 123.845 122.820 0.094 0.000 1.902 27 A HA -0.129 4.191 4.320 0.001 0.000 0.217 27 A C 2.401 180.111 177.584 0.210 0.000 1.181 27 A CA 0.963 53.102 52.037 0.170 0.000 0.623 27 A CB -0.805 18.348 19.000 0.255 0.000 0.818 27 A HN 0.185 nan 8.150 nan 0.000 0.443 28 L N -1.213 120.116 121.223 0.176 0.000 2.056 28 L HA -0.154 4.187 4.340 0.001 0.000 0.207 28 L C 2.789 179.714 176.870 0.093 0.000 1.078 28 L CA 1.611 56.522 54.840 0.119 0.000 0.749 28 L CB -0.476 41.645 42.059 0.102 0.000 0.901 28 L HN 0.463 nan 8.230 nan 0.000 0.433 29 R N 0.166 120.708 120.500 0.069 0.000 2.070 29 R HA -0.157 4.183 4.340 0.001 0.000 0.233 29 R C 2.228 178.539 176.300 0.019 0.000 1.137 29 R CA 1.898 58.027 56.100 0.048 0.000 0.945 29 R CB -0.289 30.039 30.300 0.046 0.000 0.845 29 R HN 0.137 nan 8.270 nan 0.000 0.430 30 V N 0.591 120.517 119.914 0.021 0.000 2.343 30 V HA -0.226 3.895 4.120 0.001 0.000 0.247 30 V C 2.293 178.351 176.094 -0.060 0.000 1.051 30 V CA 2.319 64.628 62.300 0.014 0.000 1.036 30 V CB -0.615 31.245 31.823 0.061 0.000 0.654 30 V HN 0.504 nan 8.190 nan 0.000 0.451 31 T N 0.373 114.832 114.554 -0.158 0.000 2.746 31 T HA -0.122 4.229 4.350 0.001 0.000 0.267 31 T C 1.905 176.243 174.700 -0.604 0.000 1.039 31 T CA 1.549 63.392 62.100 -0.429 0.000 1.142 31 T CB -0.630 67.810 68.868 -0.713 0.000 0.866 31 T HN 0.623 nan 8.240 nan 0.000 0.444 32 G N 1.090 109.626 108.800 -0.440 0.000 2.408 32 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 32 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 32 G C 1.440 176.305 174.900 -0.058 0.000 1.150 32 G CA 0.499 45.520 45.100 -0.130 0.000 0.776 32 G HN 0.504 nan 8.290 nan 0.000 0.542 33 E N -0.229 119.951 120.200 -0.034 0.000 2.150 33 E HA -0.062 4.289 4.350 0.001 0.000 0.193 33 E C 2.419 179.055 176.600 0.059 0.000 0.985 33 E CA 1.215 57.628 56.400 0.021 0.000 0.814 33 E CB 0.036 29.758 29.700 0.036 0.000 0.752 33 E HN 0.493 nan 8.360 nan 0.000 0.466 34 V N -1.376 118.559 119.914 0.035 0.000 3.483 34 V HA 0.246 4.366 4.120 0.001 0.000 0.301 34 V C 1.689 177.831 176.094 0.080 0.000 1.389 34 V CA -0.104 62.290 62.300 0.157 0.000 1.101 34 V CB 0.433 32.334 31.823 0.130 0.000 0.971 34 V HN -0.037 nan 8.190 nan 0.000 0.434 35 R N 3.176 123.642 120.500 -0.056 0.000 2.105 35 R HA -0.200 4.140 4.340 0.001 0.000 0.239 35 R C 2.125 178.369 176.300 -0.093 0.000 1.135 35 R CA 2.391 58.439 56.100 -0.085 0.000 0.967 35 R CB -0.688 29.567 30.300 -0.076 0.000 0.861 35 R HN 0.850 nan 8.270 nan 0.000 0.442 36 E N -1.264 118.811 120.200 -0.209 0.000 2.338 36 E HA -0.213 4.138 4.350 0.001 0.000 0.197 36 E C 0.855 177.201 176.600 -0.423 0.000 1.007 36 E CA 1.126 57.317 56.400 -0.349 0.000 0.849 36 E CB -0.278 29.121 29.700 -0.501 0.000 0.774 36 E HN 0.593 nan 8.360 nan 0.000 0.506 37 Y N 1.203 121.500 120.300 -0.006 0.000 2.478 37 Y HA 0.291 4.841 4.550 0.001 0.000 0.261 37 Y C 1.342 177.244 175.900 0.004 0.000 1.127 37 Y CA -0.380 57.720 58.100 -0.001 0.000 1.288 37 Y CB 0.374 38.832 38.460 -0.004 0.000 1.084 37 Y HN 0.134 nan 8.280 nan 0.000 0.530 38 I N -2.947 117.683 120.570 0.099 0.000 3.322 38 I HA 0.508 4.678 4.170 0.001 0.000 0.313 38 I C -0.406 175.736 176.117 0.043 0.000 1.129 38 I CA -0.884 60.460 61.300 0.074 0.000 0.963 38 I CB 2.633 40.672 38.000 0.065 0.000 1.273 38 I HN -0.095 nan 8.210 nan 0.000 0.473 39 D N -0.446 119.985 120.400 0.052 0.000 2.475 39 D HA 0.125 4.765 4.640 0.001 0.000 0.306 39 D C -0.418 175.920 176.300 0.063 0.000 1.304 39 D CA 0.133 54.164 54.000 0.052 0.000 0.862 39 D CB 0.522 41.350 40.800 0.046 0.000 1.306 39 D HN 0.573 nan 8.370 nan 0.000 0.494 40 T N 0.628 115.220 114.554 0.063 0.000 2.928 40 T HA 0.569 4.919 4.350 0.001 0.000 0.296 40 T C -0.813 173.915 174.700 0.047 0.000 1.000 40 T CA -0.499 61.637 62.100 0.060 0.000 0.989 40 T CB 2.570 71.479 68.868 0.068 0.000 1.005 40 T HN -0.088 nan 8.240 nan 0.000 0.442 41 V N 3.264 123.206 119.914 0.047 0.000 2.540 41 V HA 0.528 4.648 4.120 0.001 0.000 0.302 41 V C -0.040 176.034 176.094 -0.033 0.000 1.035 41 V CA -1.017 61.304 62.300 0.035 0.000 0.873 41 V CB 2.010 33.905 31.823 0.120 0.000 0.992 41 V HN 0.744 nan 8.190 nan 0.000 0.428 42 K N 4.892 125.254 120.400 -0.063 0.000 2.253 42 K HA 0.619 4.939 4.320 0.001 0.000 0.277 42 K C -1.122 175.395 176.600 -0.138 0.000 1.053 42 K CA -0.389 55.823 56.287 -0.125 0.000 0.892 42 K CB 0.762 33.190 32.500 -0.121 0.000 1.102 42 K HN 0.637 nan 8.250 nan 0.000 0.469 43 I N 3.770 124.222 120.570 -0.196 0.000 2.378 43 I HA 0.364 4.535 4.170 0.001 0.000 0.291 43 I C 0.555 176.591 176.117 -0.135 0.000 0.992 43 I CA -0.590 60.588 61.300 -0.204 0.000 1.154 43 I CB 1.915 39.745 38.000 -0.283 0.000 1.315 43 I HN 0.799 nan 8.210 nan 0.000 0.448 44 G N 3.627 112.399 108.800 -0.046 0.000 3.175 44 G HA2 0.300 4.260 3.960 0.001 0.000 0.255 44 G HA3 0.300 4.260 3.960 0.001 0.000 0.255 44 G C 0.110 175.053 174.900 0.072 0.000 1.352 44 G CA -0.247 44.873 45.100 0.034 0.000 1.037 44 G HN 0.577 nan 8.290 nan 0.000 0.556 45 Y N 0.360 120.698 120.300 0.064 0.000 2.293 45 Y HA -0.039 4.512 4.550 0.001 0.000 0.291 45 Y C 0.020 175.880 175.900 -0.065 0.000 1.137 45 Y CA 0.870 58.912 58.100 -0.097 0.000 1.202 45 Y CB -0.485 37.873 38.460 -0.170 0.000 0.990 45 Y HN 0.307 nan 8.280 nan 0.000 0.537 46 P HA -0.216 nan 4.420 nan 0.000 0.215 46 P C 1.530 178.833 177.300 0.006 0.000 1.153 46 P CA 1.297 64.418 63.100 0.035 0.000 0.853 46 P CB 0.047 31.753 31.700 0.010 0.000 0.788 47 L N -1.192 120.024 121.223 -0.010 0.000 2.102 47 L HA -0.015 4.325 4.340 0.001 0.000 0.202 47 L C 2.148 179.018 176.870 -0.001 0.000 1.076 47 L CA 1.555 56.376 54.840 -0.033 0.000 0.761 47 L CB -1.072 40.928 42.059 -0.099 0.000 0.921 47 L HN -0.227 nan 8.230 nan 0.000 0.444 48 V N -0.034 119.902 119.914 0.037 0.000 2.407 48 V HA -0.264 3.856 4.120 0.001 0.000 0.248 48 V C 2.459 178.577 176.094 0.039 0.000 1.055 48 V CA 1.846 64.184 62.300 0.062 0.000 1.049 48 V CB -0.484 31.422 31.823 0.138 0.000 0.662 48 V HN 0.407 nan 8.190 nan 0.000 0.455 49 L N -0.708 120.535 121.223 0.033 0.000 2.376 49 L HA -0.045 4.295 4.340 0.001 0.000 0.219 49 L C 2.298 179.158 176.870 -0.017 0.000 1.133 49 L CA 0.885 55.712 54.840 -0.021 0.000 0.816 49 L CB -0.330 41.691 42.059 -0.063 0.000 0.933 49 L HN 0.297 nan 8.230 nan 0.000 0.449 50 S N -0.974 114.725 115.700 -0.002 0.000 2.441 50 S HA 0.026 4.497 4.470 0.001 0.000 0.224 50 S C 1.505 176.109 174.600 0.006 0.000 1.043 50 S CA 0.494 58.693 58.200 -0.002 0.000 0.948 50 S CB 0.280 63.480 63.200 -0.001 0.000 0.810 50 S HN 0.346 nan 8.310 nan 0.000 0.504 51 E N 0.395 120.603 120.200 0.014 0.000 2.562 51 E HA 0.348 4.699 4.350 0.001 0.000 0.214 51 E C 0.728 177.345 176.600 0.028 0.000 0.979 51 E CA 0.212 56.627 56.400 0.025 0.000 1.002 51 E CB 1.004 30.727 29.700 0.039 0.000 1.048 51 E HN 0.404 nan 8.360 nan 0.000 0.488 52 G N 1.737 110.552 108.800 0.024 0.000 2.690 52 G HA2 -0.211 3.749 3.960 0.001 0.000 0.686 52 G HA3 -0.211 3.749 3.960 0.001 0.000 0.686 52 G C 0.577 175.504 174.900 0.045 0.000 1.277 52 G CA -0.222 44.895 45.100 0.029 0.000 0.799 52 G HN -0.063 nan 8.290 nan 0.000 0.613 53 M N 0.347 119.979 119.600 0.054 0.000 2.374 53 M HA -0.029 4.452 4.480 0.001 0.000 0.264 53 M C 1.804 178.144 176.300 0.066 0.000 1.067 53 M CA 1.527 56.874 55.300 0.078 0.000 1.103 53 M CB -0.855 31.798 32.600 0.088 0.000 1.402 53 M HN 0.606 nan 8.290 nan 0.000 0.444 54 D N 0.363 120.796 120.400 0.056 0.000 2.309 54 D HA -0.096 4.545 4.640 0.001 0.000 0.212 54 D C 1.762 178.107 176.300 0.074 0.000 0.968 54 D CA 0.581 54.616 54.000 0.058 0.000 0.882 54 D CB -0.246 40.583 40.800 0.049 0.000 0.918 54 D HN 0.294 nan 8.370 nan 0.000 0.503 55 I N 0.531 121.145 120.570 0.072 0.000 2.567 55 I HA -0.185 3.985 4.170 0.001 0.000 0.257 55 I C 1.909 178.085 176.117 0.099 0.000 1.184 55 I CA 0.737 62.099 61.300 0.104 0.000 1.451 55 I CB 0.040 38.066 38.000 0.043 0.000 1.089 55 I HN -0.055 nan 8.210 nan 0.000 0.441 56 I N 0.095 120.690 120.570 0.042 0.000 2.202 56 I HA -0.274 3.896 4.170 0.001 0.000 0.242 56 I C 2.556 178.740 176.117 0.112 0.000 1.091 56 I CA 1.361 62.681 61.300 0.033 0.000 1.368 56 I CB -0.604 37.404 38.000 0.013 0.000 1.058 56 I HN 0.244 nan 8.210 nan 0.000 0.410 57 A N 0.038 122.916 122.820 0.095 0.000 1.969 57 A HA -0.245 4.075 4.320 0.001 0.000 0.218 57 A C 2.280 179.923 177.584 0.098 0.000 1.169 57 A CA 1.758 53.847 52.037 0.087 0.000 0.635 57 A CB -0.593 18.444 19.000 0.061 0.000 0.810 57 A HN 0.504 nan 8.150 nan 0.000 0.445 58 E N -1.201 119.075 120.200 0.127 0.000 2.051 58 E HA -0.190 4.160 4.350 0.001 0.000 0.192 58 E C 1.629 178.291 176.600 0.104 0.000 0.991 58 E CA 1.258 57.717 56.400 0.099 0.000 0.799 58 E CB -0.246 29.531 29.700 0.129 0.000 0.748 58 E HN 0.534 nan 8.360 nan 0.000 0.449 59 F N 0.999 120.962 119.950 0.023 0.000 2.102 59 F HA -0.079 4.448 4.527 0.001 0.000 0.298 59 F C 2.668 178.531 175.800 0.105 0.000 1.105 59 F CA 1.497 59.575 58.000 0.130 0.000 1.239 59 F CB -0.419 38.723 39.000 0.237 0.000 0.991 59 F HN -0.031 nan 8.300 nan 0.000 0.474 60 R N 0.410 121.071 120.500 0.268 0.000 2.091 60 R HA -0.209 4.131 4.340 0.001 0.000 0.238 60 R C 2.352 178.693 176.300 0.068 0.000 1.136 60 R CA 1.876 58.072 56.100 0.160 0.000 0.959 60 R CB -0.218 30.151 30.300 0.115 0.000 0.856 60 R HN 0.216 nan 8.270 nan 0.000 0.437 61 K N 0.074 120.481 120.400 0.012 0.000 1.991 61 K HA -0.171 4.150 4.320 0.001 0.000 0.207 61 K C 2.244 178.761 176.600 -0.138 0.000 1.045 61 K CA 1.336 57.595 56.287 -0.047 0.000 0.937 61 K CB -0.164 32.307 32.500 -0.049 0.000 0.720 61 K HN 0.026 nan 8.250 nan 0.000 0.438 62 R N -0.536 119.785 120.500 -0.298 0.000 2.091 62 R HA -0.120 4.221 4.340 0.001 0.000 0.238 62 R C 1.603 177.546 176.300 -0.595 0.000 1.136 62 R CA 1.945 57.703 56.100 -0.570 0.000 0.959 62 R CB -0.134 29.577 30.300 -0.980 0.000 0.856 62 R HN 0.259 nan 8.270 nan 0.000 0.437 63 F N -1.292 118.612 119.950 -0.076 0.000 2.720 63 F HA 0.340 4.867 4.527 0.000 0.000 0.301 63 F C 1.413 177.202 175.800 -0.019 0.000 1.103 63 F CA 0.109 58.072 58.000 -0.062 0.000 1.291 63 F CB 0.867 39.816 39.000 -0.085 0.000 1.086 63 F HN 0.226 nan 8.300 nan 0.000 0.592 64 G N 1.012 109.881 108.800 0.115 0.000 2.225 64 G HA2 -0.308 3.653 3.960 0.001 0.000 0.267 64 G HA3 -0.308 3.653 3.960 0.001 0.000 0.267 64 G C 0.018 174.981 174.900 0.106 0.000 1.024 64 G CA 0.162 45.312 45.100 0.083 0.000 0.784 64 G HN 0.374 nan 8.290 nan 0.000 0.507 65 C N -1.033 118.362 119.300 0.158 0.000 2.325 65 C HA 0.822 5.283 4.460 0.001 0.000 0.370 65 C C 1.011 176.069 174.990 0.113 0.000 1.217 65 C CA -0.966 58.132 59.018 0.134 0.000 2.254 65 C CB 1.400 29.237 27.740 0.162 0.000 2.282 65 C HN 0.701 nan 8.230 nan 0.000 0.564 66 R N 1.143 121.693 120.500 0.084 0.000 2.459 66 R HA 0.602 4.942 4.340 0.001 0.000 0.281 66 R C -0.888 175.450 176.300 0.063 0.000 1.050 66 R CA -0.096 56.043 56.100 0.065 0.000 1.055 66 R CB 0.250 30.580 30.300 0.050 0.000 1.045 66 R HN 0.510 nan 8.270 nan 0.000 0.495 67 I N 5.437 126.033 120.570 0.043 0.000 2.436 67 I HA 0.331 4.502 4.170 0.001 0.000 0.289 67 I C -0.260 175.824 176.117 -0.055 0.000 1.010 67 I CA -0.593 60.707 61.300 0.001 0.000 1.098 67 I CB 1.562 39.565 38.000 0.005 0.000 1.266 67 I HN 0.587 nan 8.210 nan 0.000 0.434 68 I N 4.951 125.448 120.570 -0.123 0.000 2.336 68 I HA 0.400 4.571 4.170 0.001 0.000 0.292 68 I C 0.608 176.539 176.117 -0.310 0.000 0.991 68 I CA -0.614 60.562 61.300 -0.207 0.000 1.227 68 I CB 1.817 39.630 38.000 -0.312 0.000 1.366 68 I HN 0.630 nan 8.210 nan 0.000 0.466 69 A N 5.039 127.596 122.820 -0.438 0.000 2.310 69 A HA 0.501 4.821 4.320 0.001 0.000 0.300 69 A C 0.750 177.873 177.584 -0.767 0.000 1.269 69 A CA -0.362 51.155 52.037 -0.866 0.000 0.909 69 A CB -0.076 18.088 19.000 -1.393 0.000 1.144 69 A HN 0.919 nan 8.150 nan 0.000 0.540 70 G N 1.784 110.282 108.800 -0.503 0.000 3.209 70 G HA2 0.409 4.369 3.960 0.001 0.000 0.274 70 G HA3 0.409 4.369 3.960 0.001 0.000 0.274 70 G C 0.228 175.079 174.900 -0.082 0.000 0.850 70 G CA -0.199 44.752 45.100 -0.247 0.000 1.907 70 G HN 0.792 nan 8.290 nan 0.000 0.591 71 F N 0.631 120.364 119.950 -0.363 0.000 2.749 71 F HA 0.122 4.649 4.527 0.001 0.000 0.300 71 F C 0.982 176.729 175.800 -0.088 0.000 1.103 71 F CA -0.801 56.916 58.000 -0.472 0.000 1.342 71 F CB 0.446 39.167 39.000 -0.465 0.000 1.098 71 F HN 0.182 nan 8.300 nan 0.000 0.586 72 K N 0.919 121.373 120.400 0.090 0.000 3.156 72 K HA -0.184 4.136 4.320 0.001 0.000 0.266 72 K C -0.393 176.355 176.600 0.246 0.000 0.966 72 K CA 0.083 56.414 56.287 0.073 0.000 0.719 72 K CB -2.483 30.100 32.500 0.138 0.000 1.333 72 K HN 0.082 nan 8.250 nan 0.000 0.468 73 V N 0.236 120.270 119.914 0.200 0.000 2.584 73 V HA 0.107 4.227 4.120 0.001 0.000 0.303 73 V C 1.281 177.513 176.094 0.230 0.000 1.035 73 V CA 1.148 63.573 62.300 0.208 0.000 1.172 73 V CB 0.834 32.747 31.823 0.149 0.000 0.896 73 V HN 0.541 nan 8.190 nan 0.000 0.486 74 A N 3.837 126.774 122.820 0.195 0.000 3.339 74 A HA 0.422 4.742 4.320 0.001 0.000 0.219 74 A C -0.220 177.421 177.584 0.095 0.000 0.974 74 A CA -0.435 51.700 52.037 0.164 0.000 1.050 74 A CB 0.051 19.144 19.000 0.155 0.000 1.271 74 A HN 0.730 nan 8.150 nan 0.000 0.565 75 D N 0.017 120.467 120.400 0.083 0.000 2.689 75 D HA 0.544 5.184 4.640 0.001 0.000 0.255 75 D C 0.458 176.785 176.300 0.045 0.000 1.113 75 D CA -0.351 53.680 54.000 0.052 0.000 1.115 75 D CB 1.602 42.427 40.800 0.043 0.000 1.334 75 D HN 0.466 nan 8.370 nan 0.000 0.621 76 I N -1.888 118.701 120.570 0.031 0.000 3.004 76 I HA 0.223 4.394 4.170 0.001 0.000 0.287 76 I C -1.819 174.316 176.117 0.030 0.000 1.144 76 I CA -1.342 59.974 61.300 0.025 0.000 1.353 76 I CB 0.294 38.303 38.000 0.016 0.000 1.417 76 I HN 0.114 nan 8.210 nan 0.000 0.602 77 P HA -0.182 nan 4.420 nan 0.000 0.216 77 P C 1.129 178.447 177.300 0.030 0.000 1.157 77 P CA 1.734 64.852 63.100 0.030 0.000 0.880 77 P CB 0.112 31.827 31.700 0.025 0.000 0.791 78 E N -1.336 118.879 120.200 0.024 0.000 2.077 78 E HA -0.131 4.220 4.350 0.001 0.000 0.193 78 E C 2.011 178.625 176.600 0.024 0.000 0.989 78 E CA 1.697 58.110 56.400 0.023 0.000 0.800 78 E CB -1.290 28.420 29.700 0.017 0.000 0.746 78 E HN 0.226 nan 8.360 nan 0.000 0.452 79 T N 0.735 115.303 114.554 0.023 0.000 2.857 79 T HA -0.060 4.291 4.350 0.001 0.000 0.266 79 T C 1.463 176.182 174.700 0.033 0.000 1.048 79 T CA 1.023 63.136 62.100 0.023 0.000 1.139 79 T CB -0.242 68.636 68.868 0.017 0.000 0.874 79 T HN 0.070 nan 8.240 nan 0.000 0.455 80 N N 1.355 120.079 118.700 0.041 0.000 2.104 80 N HA -0.076 4.664 4.740 0.001 0.000 0.190 80 N C 1.882 177.419 175.510 0.045 0.000 1.024 80 N CA 1.025 54.105 53.050 0.051 0.000 0.853 80 N CB -0.237 38.285 38.487 0.058 0.000 1.008 80 N HN 0.540 nan 8.380 nan 0.000 0.424 81 E N 0.641 120.867 120.200 0.044 0.000 2.077 81 E HA -0.145 4.205 4.350 0.001 0.000 0.193 81 E C 1.729 178.354 176.600 0.042 0.000 0.989 81 E CA 0.998 57.428 56.400 0.049 0.000 0.800 81 E CB -0.019 29.709 29.700 0.047 0.000 0.746 81 E HN 0.401 nan 8.360 nan 0.000 0.452 82 K N 0.450 120.871 120.400 0.034 0.000 2.057 82 K HA -0.123 4.198 4.320 0.001 0.000 0.207 82 K C 2.191 178.807 176.600 0.025 0.000 1.049 82 K CA 1.047 57.351 56.287 0.029 0.000 0.931 82 K CB -0.125 32.388 32.500 0.022 0.000 0.714 82 K HN 0.130 nan 8.250 nan 0.000 0.440 83 I N 0.749 121.336 120.570 0.028 0.000 2.202 83 I HA -0.338 3.833 4.170 0.001 0.000 0.242 83 I C 2.420 178.528 176.117 -0.015 0.000 1.091 83 I CA 0.959 62.283 61.300 0.041 0.000 1.368 83 I CB -0.358 37.689 38.000 0.078 0.000 1.058 83 I HN 0.248 nan 8.210 nan 0.000 0.410 84 C N 0.194 119.452 119.300 -0.069 0.000 2.425 84 C HA -0.145 4.315 4.460 0.001 0.000 0.277 84 C C 2.951 177.796 174.990 -0.240 0.000 1.280 84 C CA 0.771 59.622 59.018 -0.279 0.000 1.744 84 C CB -1.197 26.468 27.740 -0.125 0.000 1.989 84 C HN 0.449 nan 8.230 nan 0.000 0.491 85 R N 1.133 121.629 120.500 -0.007 0.000 2.081 85 R HA -0.118 4.223 4.340 0.001 0.000 0.235 85 R C 2.236 178.569 176.300 0.055 0.000 1.131 85 R CA 1.755 57.904 56.100 0.082 0.000 0.960 85 R CB -0.390 29.959 30.300 0.082 0.000 0.856 85 R HN 0.478 nan 8.270 nan 0.000 0.436 86 A N -0.388 122.446 122.820 0.023 0.000 1.933 86 A HA -0.113 4.208 4.320 0.001 0.000 0.218 86 A C 2.114 179.720 177.584 0.036 0.000 1.175 86 A CA 1.919 53.980 52.037 0.041 0.000 0.628 86 A CB -0.688 18.340 19.000 0.046 0.000 0.814 86 A HN 0.445 nan 8.150 nan 0.000 0.444 87 T N -0.495 114.032 114.554 -0.044 0.000 2.777 87 T HA -0.050 4.301 4.350 0.001 0.000 0.266 87 T C 1.454 176.103 174.700 -0.085 0.000 1.040 87 T CA 1.442 63.481 62.100 -0.101 0.000 1.141 87 T CB -0.373 68.328 68.868 -0.278 0.000 0.868 87 T HN 0.401 nan 8.240 nan 0.000 0.444 88 F N 1.612 121.578 119.950 0.027 0.000 2.259 88 F HA 0.185 4.712 4.527 0.001 0.000 0.298 88 F C 2.255 178.067 175.800 0.019 0.000 1.088 88 F CA 0.168 58.174 58.000 0.011 0.000 1.358 88 F CB -0.563 38.444 39.000 0.011 0.000 1.040 88 F HN 0.081 nan 8.300 nan 0.000 0.505 89 K N 0.774 121.291 120.400 0.194 0.000 2.147 89 K HA -0.111 4.209 4.320 0.001 0.000 0.205 89 K C 2.012 178.671 176.600 0.098 0.000 1.049 89 K CA 1.213 57.574 56.287 0.123 0.000 0.936 89 K CB -0.236 32.319 32.500 0.091 0.000 0.722 89 K HN 0.166 nan 8.250 nan 0.000 0.446 90 A N -0.031 122.845 122.820 0.093 0.000 2.209 90 A HA 0.144 4.464 4.320 0.001 0.000 0.212 90 A C 1.414 179.045 177.584 0.078 0.000 1.158 90 A CA 1.039 53.123 52.037 0.078 0.000 0.742 90 A CB -0.437 18.610 19.000 0.078 0.000 0.790 90 A HN 0.625 nan 8.150 nan 0.000 0.472 91 G N -2.470 106.390 108.800 0.101 0.000 2.179 91 G HA2 0.145 4.105 3.960 0.001 0.000 0.220 91 G HA3 0.145 4.105 3.960 0.001 0.000 0.220 91 G C 0.415 175.374 174.900 0.100 0.000 0.990 91 G CA 0.117 45.272 45.100 0.092 0.000 0.646 91 G HN 1.540 nan 8.290 nan 0.000 0.517 92 A N 0.388 123.277 122.820 0.115 0.000 2.462 92 A HA 0.520 4.841 4.320 0.001 0.000 0.243 92 A C 1.169 178.868 177.584 0.191 0.000 1.076 92 A CA 0.861 52.955 52.037 0.094 0.000 0.773 92 A CB 0.278 19.265 19.000 -0.022 0.000 1.010 92 A HN 0.239 nan 8.150 nan 0.000 0.493 93 D N 0.571 121.037 120.400 0.110 0.000 2.249 93 D HA 0.255 4.895 4.640 0.001 0.000 0.205 93 D C 0.689 177.078 176.300 0.148 0.000 0.962 93 D CA 1.711 55.764 54.000 0.087 0.000 0.860 93 D CB 0.285 41.119 40.800 0.056 0.000 0.955 93 D HN 0.707 nan 8.370 nan 0.000 0.505 94 A N 0.149 123.103 122.820 0.223 0.000 2.609 94 A HA 0.663 4.984 4.320 0.001 0.000 0.291 94 A C -1.612 176.088 177.584 0.193 0.000 1.096 94 A CA -0.594 51.635 52.037 0.321 0.000 0.684 94 A CB 1.845 21.065 19.000 0.367 0.000 1.282 94 A HN 0.071 nan 8.150 nan 0.000 0.412 95 I N 0.659 121.355 120.570 0.210 0.000 2.686 95 I HA 0.574 4.745 4.170 0.001 0.000 0.295 95 I C -1.413 174.727 176.117 0.039 0.000 1.114 95 I CA -1.119 60.149 61.300 -0.054 0.000 1.038 95 I CB 1.611 39.480 38.000 -0.218 0.000 1.238 95 I HN 0.619 nan 8.210 nan 0.000 0.420 96 I N 7.433 127.962 120.570 -0.069 0.000 2.342 96 I HA 0.341 4.511 4.170 0.001 0.000 0.291 96 I C -0.518 175.601 176.117 0.004 0.000 1.010 96 I CA -0.545 60.752 61.300 -0.005 0.000 1.308 96 I CB 1.613 39.559 38.000 -0.088 0.000 1.400 96 I HN 0.243 nan 8.210 nan 0.000 0.488 97 V N 6.796 126.734 119.914 0.040 0.000 2.604 97 V HA 0.394 4.515 4.120 0.001 0.000 0.305 97 V C -0.154 175.985 176.094 0.075 0.000 1.043 97 V CA -0.489 61.852 62.300 0.068 0.000 0.888 97 V CB 1.704 33.578 31.823 0.085 0.000 0.995 97 V HN 0.584 nan 8.190 nan 0.000 0.429 98 H N 3.980 123.119 119.070 0.115 0.000 2.732 98 H HA 0.257 4.813 4.556 0.001 0.000 0.351 98 H C 1.030 176.440 175.328 0.137 0.000 1.090 98 H CA 1.004 57.136 56.048 0.139 0.000 1.431 98 H CB 1.962 31.817 29.762 0.155 0.000 1.447 98 H HN 0.883 nan 8.280 nan 0.000 0.582 99 G N 2.688 111.684 108.800 0.326 0.000 2.744 99 G HA2 -0.163 3.798 3.960 0.001 0.000 0.211 99 G HA3 -0.163 3.798 3.960 0.001 0.000 0.211 99 G C 1.395 176.405 174.900 0.183 0.000 1.146 99 G CA -0.231 44.996 45.100 0.213 0.000 0.787 99 G HN 0.536 nan 8.290 nan 0.000 0.534 100 F N 2.332 122.359 119.950 0.127 0.000 2.202 100 F HA 0.021 4.549 4.527 0.001 0.000 0.301 100 F C -0.101 175.710 175.800 0.019 0.000 1.082 100 F CA 0.894 58.926 58.000 0.052 0.000 1.313 100 F CB -0.380 38.621 39.000 0.001 0.000 1.024 100 F HN 0.125 nan 8.300 nan 0.000 0.495 101 P HA 0.197 nan 4.420 nan 0.000 0.242 101 P C -0.101 177.189 177.300 -0.017 0.000 1.197 101 P CA 1.081 64.206 63.100 0.042 0.000 0.765 101 P CB -0.076 31.672 31.700 0.081 0.000 0.936 102 G N -1.085 107.694 108.800 -0.035 0.000 2.555 102 G HA2 0.073 4.033 3.960 0.001 0.000 0.686 102 G HA3 0.073 4.033 3.960 0.001 0.000 0.686 102 G C 0.721 175.619 174.900 -0.002 0.000 1.275 102 G CA -0.482 44.594 45.100 -0.040 0.000 0.871 102 G HN 0.077 nan 8.290 nan 0.000 0.603 103 A N -0.134 122.682 122.820 -0.006 0.000 1.902 103 A HA 0.048 4.368 4.320 0.001 0.000 0.217 103 A C 2.192 179.785 177.584 0.015 0.000 1.181 103 A CA 2.667 54.709 52.037 0.009 0.000 0.623 103 A CB -0.612 18.391 19.000 0.005 0.000 0.818 103 A HN 1.459 nan 8.150 nan 0.000 0.443 104 D N -0.174 120.232 120.400 0.011 0.000 2.144 104 D HA -0.103 4.537 4.640 0.001 0.000 0.199 104 D C 1.813 178.128 176.300 0.025 0.000 0.984 104 D CA 1.679 55.688 54.000 0.016 0.000 0.834 104 D CB -0.940 39.866 40.800 0.010 0.000 0.955 104 D HN 0.297 nan 8.370 nan 0.000 0.465 105 S N -0.393 115.325 115.700 0.029 0.000 2.383 105 S HA -0.053 4.418 4.470 0.001 0.000 0.227 105 S C 2.189 176.820 174.600 0.053 0.000 1.026 105 S CA 0.746 58.972 58.200 0.043 0.000 0.981 105 S CB -0.147 63.084 63.200 0.051 0.000 0.818 105 S HN 0.202 nan 8.310 nan 0.000 0.472 106 V N 1.788 121.731 119.914 0.050 0.000 2.379 106 V HA -0.070 4.050 4.120 0.001 0.000 0.245 106 V C 2.465 178.585 176.094 0.043 0.000 1.044 106 V CA 1.568 63.899 62.300 0.051 0.000 1.036 106 V CB -0.568 31.282 31.823 0.045 0.000 0.664 106 V HN 0.269 nan 8.190 nan 0.000 0.453 107 R N 1.506 122.027 120.500 0.034 0.000 2.105 107 R HA -0.102 4.239 4.340 0.001 0.000 0.239 107 R C 2.097 178.420 176.300 0.039 0.000 1.135 107 R CA 1.897 58.015 56.100 0.031 0.000 0.967 107 R CB -1.018 29.296 30.300 0.024 0.000 0.861 107 R HN 0.438 nan 8.270 nan 0.000 0.442 108 A N -0.405 122.441 122.820 0.043 0.000 1.940 108 A HA -0.179 4.141 4.320 0.001 0.000 0.219 108 A C 2.515 180.139 177.584 0.067 0.000 1.176 108 A CA 1.689 53.755 52.037 0.049 0.000 0.631 108 A CB -1.036 17.991 19.000 0.046 0.000 0.814 108 A HN 0.550 nan 8.150 nan 0.000 0.446 109 C N -0.919 118.425 119.300 0.073 0.000 2.466 109 C HA 0.025 4.485 4.460 0.001 0.000 0.278 109 C C 2.596 177.660 174.990 0.123 0.000 1.288 109 C CA 0.810 59.889 59.018 0.102 0.000 1.722 109 C CB -1.501 26.295 27.740 0.093 0.000 2.017 109 C HN 0.623 nan 8.230 nan 0.000 0.488 110 L N 1.403 122.673 121.223 0.077 0.000 2.083 110 L HA -0.154 4.186 4.340 0.001 0.000 0.209 110 L C 2.319 179.220 176.870 0.051 0.000 1.083 110 L CA 1.299 56.172 54.840 0.054 0.000 0.752 110 L CB -0.707 41.366 42.059 0.023 0.000 0.899 110 L HN 0.420 nan 8.230 nan 0.000 0.433 111 N N -0.334 118.399 118.700 0.054 0.000 2.142 111 N HA -0.130 4.611 4.740 0.001 0.000 0.186 111 N C 1.870 177.418 175.510 0.063 0.000 1.023 111 N CA 1.184 54.261 53.050 0.046 0.000 0.852 111 N CB -0.401 38.110 38.487 0.041 0.000 0.998 111 N HN 0.122 nan 8.380 nan 0.000 0.424 112 V N 1.441 121.420 119.914 0.109 0.000 2.427 112 V HA -0.116 4.004 4.120 0.001 0.000 0.248 112 V C 2.396 178.579 176.094 0.149 0.000 1.051 112 V CA 1.586 63.982 62.300 0.159 0.000 1.048 112 V CB -0.942 31.020 31.823 0.231 0.000 0.666 112 V HN 0.267 nan 8.190 nan 0.000 0.456 113 A N -0.221 122.690 122.820 0.152 0.000 1.933 113 A HA -0.280 4.041 4.320 0.001 0.000 0.218 113 A C 2.291 179.792 177.584 -0.139 0.000 1.175 113 A CA 2.038 54.018 52.037 -0.096 0.000 0.628 113 A CB -0.474 18.522 19.000 -0.007 0.000 0.814 113 A HN 0.633 nan 8.150 nan 0.000 0.444 114 E N -0.115 120.055 120.200 -0.050 0.000 2.072 114 E HA -0.222 4.128 4.350 0.001 0.000 0.191 114 E C 1.859 178.429 176.600 -0.051 0.000 0.985 114 E CA 1.331 57.700 56.400 -0.052 0.000 0.801 114 E CB -0.150 29.537 29.700 -0.023 0.000 0.750 114 E HN 0.742 nan 8.360 nan 0.000 0.452 115 E N -0.304 119.881 120.200 -0.025 0.000 2.153 115 E HA -0.153 4.197 4.350 0.001 0.000 0.194 115 E C 1.693 178.271 176.600 -0.037 0.000 0.988 115 E CA 1.234 57.625 56.400 -0.014 0.000 0.811 115 E CB 0.024 29.736 29.700 0.020 0.000 0.746 115 E HN 0.380 nan 8.360 nan 0.000 0.466 116 M N -0.907 118.643 119.600 -0.084 0.000 2.333 116 M HA 0.207 4.688 4.480 0.001 0.000 0.257 116 M C 0.707 176.887 176.300 -0.200 0.000 1.078 116 M CA 0.205 55.429 55.300 -0.127 0.000 1.005 116 M CB 1.219 33.748 32.600 -0.119 0.000 1.444 116 M HN 0.165 nan 8.290 nan 0.000 0.496 117 G N 2.310 110.997 108.800 -0.189 0.000 2.273 117 G HA2 -0.214 3.746 3.960 0.001 0.000 0.280 117 G HA3 -0.214 3.746 3.960 0.001 0.000 0.280 117 G C -0.096 174.651 174.900 -0.255 0.000 1.047 117 G CA 0.073 45.067 45.100 -0.176 0.000 0.869 117 G HN 0.350 nan 8.290 nan 0.000 0.502 118 R N -0.559 119.695 120.500 -0.411 0.000 3.084 118 R HA 0.772 5.112 4.340 0.001 0.000 0.234 118 R C 0.091 176.201 176.300 -0.317 0.000 1.433 118 R CA -0.745 55.043 56.100 -0.520 0.000 1.053 118 R CB 0.696 30.186 30.300 -1.349 0.000 1.449 118 R HN 0.462 nan 8.270 nan 0.000 0.505 119 E N 0.023 120.126 120.200 -0.161 0.000 2.312 119 E HA 0.488 4.838 4.350 0.001 0.000 0.267 119 E C -1.030 175.667 176.600 0.162 0.000 0.894 119 E CA -0.964 55.429 56.400 -0.013 0.000 0.773 119 E CB 2.850 32.547 29.700 -0.006 0.000 1.241 119 E HN 0.027 nan 8.360 nan 0.000 0.432 120 V N 2.565 122.526 119.914 0.078 0.000 2.459 120 V HA 0.381 4.502 4.120 0.001 0.000 0.295 120 V C -1.049 175.043 176.094 -0.005 0.000 1.029 120 V CA -0.603 61.771 62.300 0.124 0.000 0.874 120 V CB 0.763 32.626 31.823 0.066 0.000 0.985 120 V HN 0.512 nan 8.190 nan 0.000 0.438 121 F N 4.564 124.496 119.950 -0.029 0.000 2.427 121 F HA 0.565 5.092 4.527 0.001 0.000 0.346 121 F C -0.119 175.622 175.800 -0.098 0.000 1.120 121 F CA -0.678 57.281 58.000 -0.068 0.000 1.033 121 F CB 1.733 40.724 39.000 -0.015 0.000 1.126 121 F HN 0.291 nan 8.300 nan 0.000 0.462 122 L N 5.739 126.915 121.223 -0.079 0.000 2.257 122 L HA 0.471 4.811 4.340 0.001 0.000 0.290 122 L C -0.941 175.985 176.870 0.093 0.000 1.044 122 L CA -0.646 54.175 54.840 -0.030 0.000 0.810 122 L CB 0.690 42.660 42.059 -0.148 0.000 1.193 122 L HN 0.513 nan 8.230 nan 0.000 0.425 123 L N 5.550 126.825 121.223 0.087 0.000 2.315 123 L HA 0.358 4.698 4.340 0.001 0.000 0.283 123 L C 1.060 178.034 176.870 0.174 0.000 1.089 123 L CA 0.846 55.737 54.840 0.085 0.000 0.833 123 L CB 0.729 42.730 42.059 -0.097 0.000 1.170 123 L HN 0.940 nan 8.230 nan 0.000 0.442 124 T N 1.224 115.895 114.554 0.195 0.000 3.207 124 T HA 0.155 4.505 4.350 0.001 0.000 0.229 124 T C 0.483 175.302 174.700 0.197 0.000 0.999 124 T CA 0.076 62.300 62.100 0.207 0.000 1.386 124 T CB -0.300 68.679 68.868 0.185 0.000 1.130 124 T HN 0.585 nan 8.240 nan 0.000 0.435 125 E N 0.244 120.531 120.200 0.145 0.000 2.179 125 E HA 0.495 4.846 4.350 0.001 0.000 0.275 125 E C -0.776 175.894 176.600 0.117 0.000 0.945 125 E CA -0.606 55.868 56.400 0.122 0.000 0.792 125 E CB 1.290 31.032 29.700 0.071 0.000 1.125 125 E HN 0.406 nan 8.360 nan 0.000 0.397 126 M N 1.789 121.469 119.600 0.134 0.000 2.283 126 M HA 0.108 4.589 4.480 0.001 0.000 0.314 126 M C 1.234 177.603 176.300 0.115 0.000 1.153 126 M CA -0.145 55.261 55.300 0.175 0.000 1.084 126 M CB 1.411 34.217 32.600 0.344 0.000 1.468 126 M HN 0.682 nan 8.290 nan 0.000 0.474 127 S N -0.974 114.826 115.700 0.166 0.000 2.503 127 S HA 0.006 4.476 4.470 0.001 0.000 0.217 127 S C 0.608 175.260 174.600 0.086 0.000 0.999 127 S CA -0.176 58.083 58.200 0.097 0.000 0.914 127 S CB -0.411 62.840 63.200 0.085 0.000 0.782 127 S HN 0.772 nan 8.310 nan 0.000 0.520 128 H N 1.011 120.090 119.070 0.014 0.000 2.546 128 H HA 0.418 4.974 4.556 0.001 0.000 0.365 128 H C -2.307 173.019 175.328 -0.003 0.000 1.220 128 H CA -1.767 54.285 56.048 0.007 0.000 1.386 128 H CB -0.447 29.323 29.762 0.013 0.000 1.510 128 H HN -0.083 nan 8.280 nan 0.000 0.591 129 P HA -0.109 nan 4.420 nan 0.000 0.215 129 P C 1.738 178.885 177.300 -0.254 0.000 1.157 129 P CA 2.373 65.389 63.100 -0.141 0.000 0.874 129 P CB -0.418 31.257 31.700 -0.042 0.000 0.790 130 G N -0.139 108.506 108.800 -0.258 0.000 2.501 130 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 130 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 130 G C 1.562 176.244 174.900 -0.363 0.000 1.114 130 G CA 0.729 45.702 45.100 -0.211 0.000 0.757 130 G HN 0.348 nan 8.290 nan 0.000 0.559 131 A N 0.770 123.148 122.820 -0.737 0.000 2.070 131 A HA -0.008 4.312 4.320 0.001 0.000 0.220 131 A C 2.077 179.534 177.584 -0.213 0.000 1.159 131 A CA 1.620 53.417 52.037 -0.401 0.000 0.656 131 A CB -0.257 18.526 19.000 -0.362 0.000 0.800 131 A HN 0.499 nan 8.150 nan 0.000 0.453 132 E N -1.041 119.026 120.200 -0.222 0.000 2.274 132 E HA -0.111 4.240 4.350 0.001 0.000 0.194 132 E C 1.877 178.356 176.600 -0.201 0.000 0.996 132 E CA 0.752 57.055 56.400 -0.162 0.000 0.840 132 E CB -0.199 29.415 29.700 -0.143 0.000 0.772 132 E HN 0.751 nan 8.360 nan 0.000 0.491 133 M N -0.538 118.882 119.600 -0.300 0.000 2.086 133 M HA -0.155 4.326 4.480 0.001 0.000 0.261 133 M C 0.909 176.782 176.300 -0.711 0.000 1.067 133 M CA 1.919 56.874 55.300 -0.575 0.000 1.116 133 M CB 0.197 32.344 32.600 -0.755 0.000 1.348 133 M HN 0.102 nan 8.290 nan 0.000 0.407 134 F N -2.469 117.432 119.950 -0.082 0.000 2.671 134 F HA 0.224 4.751 4.527 0.001 0.000 0.303 134 F C 1.671 177.441 175.800 -0.050 0.000 0.935 134 F CA -0.364 57.597 58.000 -0.066 0.000 1.136 134 F CB 0.044 38.944 39.000 -0.166 0.000 0.929 134 F HN -0.102 nan 8.300 nan 0.000 0.659 135 I N 0.727 121.310 120.570 0.023 0.000 2.252 135 I HA -0.280 3.891 4.170 0.001 0.000 0.245 135 I C 2.573 178.786 176.117 0.159 0.000 1.102 135 I CA 1.539 62.875 61.300 0.060 0.000 1.385 135 I CB -0.374 37.629 38.000 0.005 0.000 1.064 135 I HN 0.244 nan 8.210 nan 0.000 0.414 136 Q N 1.048 120.889 119.800 0.068 0.000 2.112 136 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 136 Q C 2.181 178.231 176.000 0.082 0.000 0.987 136 Q CA 2.095 57.929 55.803 0.052 0.000 0.858 136 Q CB -0.367 28.366 28.738 -0.007 0.000 0.905 136 Q HN 0.571 nan 8.270 nan 0.000 0.420 137 G N -0.599 108.263 108.800 0.102 0.000 2.498 137 G HA2 -0.110 3.850 3.960 0.001 0.000 0.219 137 G HA3 -0.110 3.850 3.960 0.001 0.000 0.219 137 G C 1.126 176.107 174.900 0.137 0.000 1.119 137 G CA 0.717 45.882 45.100 0.107 0.000 0.766 137 G HN 0.470 nan 8.290 nan 0.000 0.552 138 A N -0.025 122.924 122.820 0.214 0.000 2.343 138 A HA 0.705 5.025 4.320 0.001 0.000 0.223 138 A C 2.440 180.116 177.584 0.153 0.000 1.214 138 A CA 1.174 53.323 52.037 0.187 0.000 0.900 138 A CB -0.066 19.105 19.000 0.285 0.000 0.942 138 A HN 0.467 nan 8.150 nan 0.000 0.507 139 A N 0.825 123.741 122.820 0.159 0.000 1.908 139 A HA -0.200 4.120 4.320 0.001 0.000 0.218 139 A C 1.673 179.306 177.584 0.082 0.000 1.181 139 A CA 2.048 54.165 52.037 0.132 0.000 0.627 139 A CB -0.489 18.576 19.000 0.109 0.000 0.818 139 A HN 0.393 nan 8.150 nan 0.000 0.445 140 D N -0.819 119.611 120.400 0.050 0.000 2.117 140 D HA -0.137 4.503 4.640 0.001 0.000 0.197 140 D C 1.910 178.226 176.300 0.026 0.000 0.987 140 D CA 1.483 55.496 54.000 0.021 0.000 0.829 140 D CB -0.306 40.498 40.800 0.007 0.000 0.961 140 D HN 0.724 nan 8.370 nan 0.000 0.460 141 E N 0.012 120.232 120.200 0.033 0.000 2.106 141 E HA -0.104 4.246 4.350 0.001 0.000 0.192 141 E C 2.191 178.813 176.600 0.037 0.000 0.984 141 E CA 0.433 56.847 56.400 0.023 0.000 0.806 141 E CB -0.018 29.687 29.700 0.008 0.000 0.750 141 E HN 0.237 nan 8.360 nan 0.000 0.458 142 I N 0.826 121.432 120.570 0.061 0.000 2.226 142 I HA -0.259 3.911 4.170 0.001 0.000 0.245 142 I C 2.518 178.711 176.117 0.127 0.000 1.100 142 I CA 1.003 62.358 61.300 0.092 0.000 1.374 142 I CB -0.284 37.802 38.000 0.144 0.000 1.057 142 I HN 0.178 nan 8.210 nan 0.000 0.413 143 A N 0.999 123.885 122.820 0.111 0.000 1.902 143 A HA -0.200 4.120 4.320 0.001 0.000 0.217 143 A C 2.362 179.994 177.584 0.080 0.000 1.181 143 A CA 1.441 53.540 52.037 0.103 0.000 0.623 143 A CB -0.534 18.451 19.000 -0.023 0.000 0.818 143 A HN 0.328 nan 8.150 nan 0.000 0.443 144 R N -1.059 119.466 120.500 0.043 0.000 2.081 144 R HA -0.110 4.231 4.340 0.001 0.000 0.235 144 R C 2.350 178.686 176.300 0.060 0.000 1.131 144 R CA 1.653 57.773 56.100 0.033 0.000 0.960 144 R CB -0.499 29.811 30.300 0.017 0.000 0.856 144 R HN 0.686 nan 8.270 nan 0.000 0.436 145 M N 0.624 120.264 119.600 0.066 0.000 2.108 145 M HA -0.114 4.367 4.480 0.001 0.000 0.261 145 M C 2.109 178.465 176.300 0.093 0.000 1.066 145 M CA 2.215 57.552 55.300 0.061 0.000 1.107 145 M CB -0.412 32.217 32.600 0.048 0.000 1.356 145 M HN 0.275 nan 8.290 nan 0.000 0.406 146 G N -0.168 108.728 108.800 0.161 0.000 2.446 146 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 146 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 146 G C 1.330 176.357 174.900 0.212 0.000 1.168 146 G CA 1.204 46.432 45.100 0.213 0.000 0.771 146 G HN 0.416 nan 8.290 nan 0.000 0.551 147 V N 1.427 121.467 119.914 0.211 0.000 2.332 147 V HA -0.170 3.950 4.120 0.001 0.000 0.248 147 V C 2.574 178.718 176.094 0.084 0.000 1.055 147 V CA 2.204 64.589 62.300 0.141 0.000 1.038 147 V CB -0.439 31.426 31.823 0.070 0.000 0.651 147 V HN 0.292 nan 8.190 nan 0.000 0.450 148 D N 0.091 120.530 120.400 0.064 0.000 2.178 148 D HA -0.110 4.530 4.640 0.001 0.000 0.201 148 D C 1.904 178.226 176.300 0.037 0.000 0.980 148 D CA 1.198 55.222 54.000 0.041 0.000 0.842 148 D CB -0.140 40.679 40.800 0.032 0.000 0.948 148 D HN 0.370 nan 8.370 nan 0.000 0.472 149 L N -0.731 120.517 121.223 0.043 0.000 2.591 149 L HA 0.169 4.510 4.340 0.001 0.000 0.228 149 L C 1.458 178.341 176.870 0.021 0.000 1.133 149 L CA 0.394 55.251 54.840 0.028 0.000 0.880 149 L CB 0.011 42.084 42.059 0.025 0.000 1.033 149 L HN 0.113 nan 8.230 nan 0.000 0.450 150 G N 0.045 108.866 108.800 0.034 0.000 2.141 150 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 150 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 150 G C 0.257 175.160 174.900 0.006 0.000 0.982 150 G CA -0.014 45.100 45.100 0.024 0.000 0.662 150 G HN 0.082 nan 8.290 nan 0.000 0.527 151 V N 0.915 120.827 119.914 -0.004 0.000 2.655 151 V HA 0.289 4.410 4.120 0.001 0.000 0.300 151 V C 1.264 177.310 176.094 -0.079 0.000 1.044 151 V CA 0.656 62.879 62.300 -0.129 0.000 1.095 151 V CB 1.451 33.100 31.823 -0.290 0.000 0.952 151 V HN 0.254 nan 8.190 nan 0.000 0.485 152 K N 2.451 122.755 120.400 -0.159 0.000 2.402 152 K HA 0.293 4.613 4.320 0.001 0.000 0.204 152 K C -0.102 176.461 176.600 -0.062 0.000 1.056 152 K CA 0.038 56.317 56.287 -0.014 0.000 1.069 152 K CB 0.436 32.917 32.500 -0.032 0.000 0.888 152 K HN 0.586 nan 8.250 nan 0.000 0.546 153 N N 0.591 119.034 118.700 -0.428 0.000 2.346 153 N HA 0.305 5.046 4.740 0.001 0.000 0.289 153 N C -1.187 173.962 175.510 -0.601 0.000 1.027 153 N CA -0.360 52.359 53.050 -0.551 0.000 0.864 153 N CB 1.546 39.212 38.487 -1.367 0.000 1.370 153 N HN -0.134 nan 8.380 nan 0.000 0.481 154 Y N -0.425 119.864 120.300 -0.019 0.000 2.576 154 Y HA 0.558 5.108 4.550 0.001 0.000 0.346 154 Y C -0.103 175.909 175.900 0.186 0.000 1.018 154 Y CA -0.914 57.244 58.100 0.097 0.000 1.050 154 Y CB 1.772 40.258 38.460 0.044 0.000 1.280 154 Y HN 0.081 nan 8.280 nan 0.000 0.474 155 V N 1.205 121.301 119.914 0.303 0.000 2.588 155 V HA 0.931 5.051 4.120 0.001 0.000 0.304 155 V C -0.102 176.079 176.094 0.144 0.000 1.042 155 V CA -0.600 61.810 62.300 0.184 0.000 0.877 155 V CB 1.467 33.362 31.823 0.121 0.000 0.996 155 V HN 0.940 nan 8.190 nan 0.000 0.425 156 G N 3.813 112.669 108.800 0.095 0.000 2.672 156 G HA2 0.775 4.735 3.960 0.001 0.000 0.292 156 G HA3 0.775 4.735 3.960 0.001 0.000 0.292 156 G C -3.295 171.635 174.900 0.050 0.000 1.375 156 G CA -1.536 43.606 45.100 0.070 0.000 0.890 156 G HN 0.493 nan 8.290 nan 0.000 0.476 157 P HA 0.161 nan 4.420 nan 0.000 0.287 157 P C 0.719 178.037 177.300 0.030 0.000 1.294 157 P CA -0.009 63.111 63.100 0.034 0.000 0.776 157 P CB 2.040 33.757 31.700 0.027 0.000 0.889 158 S N 3.241 118.962 115.700 0.034 0.000 2.402 158 S HA -0.114 4.356 4.470 0.001 0.000 0.229 158 S C 1.675 176.294 174.600 0.032 0.000 1.021 158 S CA 2.099 60.322 58.200 0.038 0.000 0.974 158 S CB -1.037 62.180 63.200 0.028 0.000 0.800 158 S HN 0.627 nan 8.310 nan 0.000 0.484 159 T N -0.488 114.079 114.554 0.022 0.000 3.051 159 T HA 0.105 4.455 4.350 0.001 0.000 0.269 159 T C 0.780 175.483 174.700 0.004 0.000 1.127 159 T CA 0.378 62.485 62.100 0.013 0.000 1.107 159 T CB -0.295 68.579 68.868 0.009 0.000 0.898 159 T HN 0.360 nan 8.240 nan 0.000 0.517 160 R N 1.001 121.501 120.500 0.000 0.000 2.639 160 R HA 0.273 4.614 4.340 0.001 0.000 0.273 160 R C -2.597 173.684 176.300 -0.032 0.000 1.732 160 R CA -1.693 54.396 56.100 -0.018 0.000 1.586 160 R CB 1.402 31.682 30.300 -0.032 0.000 1.263 160 R HN 0.148 nan 8.270 nan 0.000 0.615 161 P HA -0.240 nan 4.420 nan 0.000 0.219 161 P C 1.291 178.454 177.300 -0.229 0.000 1.146 161 P CA 1.074 64.169 63.100 -0.008 0.000 0.808 161 P CB 0.340 32.136 31.700 0.161 0.000 0.779 162 E N 0.002 120.108 120.200 -0.156 0.000 2.150 162 E HA -0.174 4.176 4.350 0.001 0.000 0.193 162 E C 1.710 178.174 176.600 -0.225 0.000 0.985 162 E CA 1.146 57.423 56.400 -0.204 0.000 0.814 162 E CB -0.617 29.022 29.700 -0.102 0.000 0.752 162 E HN 0.148 nan 8.360 nan 0.000 0.466 163 R N 0.302 120.706 120.500 -0.160 0.000 2.090 163 R HA 0.048 4.388 4.340 0.001 0.000 0.228 163 R C 2.476 178.675 176.300 -0.169 0.000 1.110 163 R CA 0.531 56.554 56.100 -0.128 0.000 0.973 163 R CB -1.029 29.228 30.300 -0.071 0.000 0.869 163 R HN 0.227 nan 8.270 nan 0.000 0.440 164 L N 1.021 122.125 121.223 -0.199 0.000 2.083 164 L HA -0.114 4.226 4.340 0.001 0.000 0.209 164 L C 2.420 179.059 176.870 -0.385 0.000 1.083 164 L CA 1.704 56.426 54.840 -0.196 0.000 0.752 164 L CB -0.773 41.233 42.059 -0.088 0.000 0.899 164 L HN 0.109 nan 8.230 nan 0.000 0.433 165 S N -0.966 114.266 115.700 -0.779 0.000 2.356 165 S HA -0.240 4.231 4.470 0.001 0.000 0.223 165 S C 2.271 176.664 174.600 -0.345 0.000 1.032 165 S CA 1.329 58.998 58.200 -0.885 0.000 1.005 165 S CB -0.271 62.294 63.200 -1.058 0.000 0.867 165 S HN 0.462 nan 8.310 nan 0.000 0.449 166 R N 1.013 121.357 120.500 -0.260 0.000 2.096 166 R HA 0.129 4.469 4.340 0.001 0.000 0.235 166 R C 2.158 178.383 176.300 -0.125 0.000 1.127 166 R CA 1.575 57.585 56.100 -0.149 0.000 0.968 166 R CB -0.970 29.261 30.300 -0.116 0.000 0.861 166 R HN 0.513 nan 8.270 nan 0.000 0.440 167 L N 0.019 121.163 121.223 -0.132 0.000 2.056 167 L HA -0.083 4.257 4.340 0.001 0.000 0.207 167 L C 2.577 179.362 176.870 -0.143 0.000 1.078 167 L CA 1.527 56.295 54.840 -0.119 0.000 0.749 167 L CB -0.458 41.548 42.059 -0.087 0.000 0.901 167 L HN 0.161 nan 8.230 nan 0.000 0.433 168 R N 0.757 121.190 120.500 -0.112 0.000 2.096 168 R HA -0.217 4.124 4.340 0.001 0.000 0.235 168 R C 2.042 178.302 176.300 -0.067 0.000 1.127 168 R CA 1.758 57.818 56.100 -0.066 0.000 0.968 168 R CB -0.449 29.872 30.300 0.035 0.000 0.861 168 R HN 0.405 nan 8.270 nan 0.000 0.440 169 E N -0.255 119.903 120.200 -0.069 0.000 2.077 169 E HA -0.175 4.175 4.350 0.001 0.000 0.193 169 E C 1.864 178.425 176.600 -0.065 0.000 0.989 169 E CA 1.695 58.064 56.400 -0.052 0.000 0.800 169 E CB -0.120 29.548 29.700 -0.053 0.000 0.746 169 E HN 0.469 nan 8.360 nan 0.000 0.452 170 I N 1.265 121.779 120.570 -0.093 0.000 2.286 170 I HA -0.223 3.947 4.170 0.001 0.000 0.245 170 I C 2.524 178.559 176.117 -0.136 0.000 1.104 170 I CA 0.923 62.163 61.300 -0.099 0.000 1.397 170 I CB -0.254 37.685 38.000 -0.102 0.000 1.072 170 I HN 0.288 nan 8.210 nan 0.000 0.417 171 I N -1.115 119.318 120.570 -0.228 0.000 3.059 171 I HA 0.318 4.489 4.170 0.001 0.000 0.270 171 I C 1.037 177.074 176.117 -0.133 0.000 1.238 171 I CA 0.402 61.521 61.300 -0.301 0.000 1.478 171 I CB -0.756 36.813 38.000 -0.719 0.000 1.097 171 I HN 0.232 nan 8.210 nan 0.000 0.455 172 G N 1.589 110.340 108.800 -0.081 0.000 2.746 172 G HA2 -0.193 3.767 3.960 0.001 0.000 0.685 172 G HA3 -0.193 3.767 3.960 0.001 0.000 0.685 172 G C 0.004 174.904 174.900 -0.000 0.000 1.350 172 G CA -0.059 45.025 45.100 -0.025 0.000 0.837 172 G HN 0.270 nan 8.290 nan 0.000 0.564 173 Q N -0.226 119.587 119.800 0.020 0.000 2.297 173 Q HA -0.011 4.330 4.340 0.001 0.000 0.204 173 Q C 1.775 177.809 176.000 0.056 0.000 0.962 173 Q CA 1.682 57.508 55.803 0.039 0.000 0.879 173 Q CB 0.036 28.796 28.738 0.036 0.000 0.947 173 Q HN 0.704 nan 8.270 nan 0.000 0.462 174 D N 0.427 120.859 120.400 0.053 0.000 2.323 174 D HA 0.015 4.656 4.640 0.001 0.000 0.209 174 D C 0.298 176.659 176.300 0.102 0.000 0.973 174 D CA 0.250 54.290 54.000 0.067 0.000 0.874 174 D CB 0.270 41.099 40.800 0.048 0.000 0.930 174 D HN -0.031 nan 8.370 nan 0.000 0.521 175 S N 0.360 116.127 115.700 0.112 0.000 2.585 175 S HA 0.176 4.646 4.470 0.001 0.000 0.273 175 S C -0.183 174.563 174.600 0.244 0.000 1.339 175 S CA -0.523 57.788 58.200 0.184 0.000 1.028 175 S CB 0.762 64.075 63.200 0.188 0.000 0.906 175 S HN 0.065 nan 8.310 nan 0.000 0.528 176 F N 2.901 122.908 119.950 0.095 0.000 2.410 176 F HA 0.606 5.133 4.527 0.001 0.000 0.349 176 F C -0.724 175.180 175.800 0.172 0.000 1.117 176 F CA -1.170 56.887 58.000 0.094 0.000 1.104 176 F CB 0.703 39.722 39.000 0.032 0.000 1.122 176 F HN 0.321 nan 8.300 nan 0.000 0.483 177 L N 8.891 129.963 121.223 -0.251 0.000 2.376 177 L HA 0.607 4.947 4.340 0.001 0.000 0.275 177 L C -1.050 175.646 176.870 -0.292 0.000 0.987 177 L CA -0.690 54.078 54.840 -0.121 0.000 0.828 177 L CB 1.270 43.319 42.059 -0.016 0.000 1.249 177 L HN 0.578 nan 8.230 nan 0.000 0.409 178 I N 0.941 121.435 120.570 -0.127 0.000 2.648 178 I HA 0.824 4.994 4.170 0.001 0.000 0.304 178 I C -0.614 175.488 176.117 -0.025 0.000 1.009 178 I CA -0.551 60.674 61.300 -0.125 0.000 1.114 178 I CB 2.168 40.105 38.000 -0.103 0.000 1.293 178 I HN 0.622 nan 8.210 nan 0.000 0.449 179 S N 5.481 121.165 115.700 -0.027 0.000 2.736 179 S HA 0.642 5.113 4.470 0.001 0.000 0.285 179 S C -2.826 171.776 174.600 0.002 0.000 1.163 179 S CA -1.035 57.167 58.200 0.004 0.000 1.025 179 S CB 1.757 64.969 63.200 0.019 0.000 1.030 179 S HN 0.665 nan 8.310 nan 0.000 0.486 180 P HA 0.615 nan 4.420 nan 0.000 0.286 180 P C 0.453 177.766 177.300 0.021 0.000 1.292 180 P CA 0.017 63.122 63.100 0.009 0.000 0.842 180 P CB 1.239 32.943 31.700 0.007 0.000 1.207 181 G N -1.508 107.302 108.800 0.017 0.000 2.148 181 G HA2 -0.139 3.821 3.960 0.001 0.000 0.203 181 G HA3 -0.139 3.821 3.960 0.001 0.000 0.203 181 G C -0.305 174.600 174.900 0.007 0.000 0.993 181 G CA -0.225 44.887 45.100 0.020 0.000 0.661 181 G HN 0.473 nan 8.290 nan 0.000 0.518 182 V N 0.696 120.609 119.914 -0.002 0.000 2.498 182 V HA 0.679 4.800 4.120 0.001 0.000 0.279 182 V C 1.565 177.644 176.094 -0.025 0.000 1.048 182 V CA 1.214 63.509 62.300 -0.010 0.000 0.967 182 V CB 0.574 32.390 31.823 -0.010 0.000 0.988 182 V HN 1.959 nan 8.190 nan 0.000 0.473 183 G N 4.895 113.679 108.800 -0.026 0.000 3.226 183 G HA2 -0.216 3.744 3.960 0.001 0.000 0.270 183 G HA3 -0.216 3.744 3.960 0.001 0.000 0.270 183 G C 1.167 176.043 174.900 -0.040 0.000 1.592 183 G CA 0.375 45.451 45.100 -0.040 0.000 1.055 183 G HN 1.332 nan 8.290 nan 0.000 0.582 184 A N -0.101 122.687 122.820 -0.055 0.000 1.917 184 A HA -0.061 4.260 4.320 0.001 0.000 0.219 184 A C 2.238 179.807 177.584 -0.025 0.000 1.182 184 A CA 2.641 54.648 52.037 -0.050 0.000 0.633 184 A CB -0.610 18.347 19.000 -0.073 0.000 0.819 184 A HN 0.782 nan 8.150 nan 0.000 0.448 185 Q N -2.172 117.619 119.800 -0.014 0.000 2.472 185 Q HA 0.247 4.587 4.340 0.001 0.000 0.208 185 Q C 1.256 177.257 176.000 0.003 0.000 0.958 185 Q CA 0.495 56.300 55.803 0.004 0.000 0.932 185 Q CB 0.148 28.898 28.738 0.020 0.000 1.007 185 Q HN 0.916 nan 8.270 nan 0.000 0.508 186 G N -0.027 108.770 108.800 -0.005 0.000 2.231 186 G HA2 -0.194 3.767 3.960 0.001 0.000 0.206 186 G HA3 -0.194 3.767 3.960 0.001 0.000 0.206 186 G C 0.388 175.288 174.900 -0.001 0.000 0.996 186 G CA -0.496 44.601 45.100 -0.004 0.000 0.645 186 G HN 0.507 nan 8.290 nan 0.000 0.498 187 G N 0.077 108.878 108.800 0.002 0.000 2.544 187 G HA2 0.448 4.408 3.960 0.001 0.000 0.242 187 G HA3 0.448 4.408 3.960 0.001 0.000 0.242 187 G C -0.537 174.365 174.900 0.003 0.000 1.247 187 G CA 0.681 45.785 45.100 0.008 0.000 0.840 187 G HN 0.410 nan 8.290 nan 0.000 0.578 188 D N 1.367 121.773 120.400 0.009 0.000 2.193 188 D HA 0.415 5.056 4.640 0.001 0.000 0.244 188 D C -1.386 174.915 176.300 0.002 0.000 1.064 188 D CA -1.816 52.186 54.000 0.002 0.000 0.845 188 D CB 2.230 43.033 40.800 0.005 0.000 1.148 188 D HN 0.018 nan 8.370 nan 0.000 0.464 189 P HA -0.069 nan 4.420 nan 0.000 0.213 189 P C 1.308 178.599 177.300 -0.014 0.000 1.170 189 P CA 1.334 64.427 63.100 -0.011 0.000 0.902 189 P CB 0.115 31.805 31.700 -0.018 0.000 0.789 190 G N -0.118 108.670 108.800 -0.020 0.000 2.421 190 G HA2 -0.237 3.724 3.960 0.001 0.000 0.216 190 G HA3 -0.237 3.724 3.960 0.001 0.000 0.216 190 G C 1.538 176.411 174.900 -0.046 0.000 1.171 190 G CA 0.625 45.705 45.100 -0.033 0.000 0.775 190 G HN 0.195 nan 8.290 nan 0.000 0.543 191 E N 0.419 120.606 120.200 -0.022 0.000 2.110 191 E HA -0.093 4.257 4.350 0.001 0.000 0.193 191 E C 2.785 179.392 176.600 0.013 0.000 0.988 191 E CA 1.373 57.767 56.400 -0.010 0.000 0.804 191 E CB -0.659 29.064 29.700 0.039 0.000 0.745 191 E HN 0.345 nan 8.360 nan 0.000 0.458 192 T N 1.739 116.315 114.554 0.038 0.000 2.746 192 T HA -0.068 4.283 4.350 0.001 0.000 0.267 192 T C 1.963 176.682 174.700 0.032 0.000 1.039 192 T CA 0.661 62.809 62.100 0.079 0.000 1.142 192 T CB -0.145 68.753 68.868 0.050 0.000 0.866 192 T HN 0.109 nan 8.240 nan 0.000 0.444 193 L N 0.555 121.758 121.223 -0.033 0.000 2.622 193 L HA 0.077 4.418 4.340 0.001 0.000 0.233 193 L C 2.526 179.301 176.870 -0.158 0.000 1.156 193 L CA 0.551 55.353 54.840 -0.062 0.000 0.866 193 L CB -0.364 41.669 42.059 -0.044 0.000 0.980 193 L HN 0.164 nan 8.230 nan 0.000 0.448 194 R N -0.771 119.541 120.500 -0.314 0.000 2.189 194 R HA -0.054 4.286 4.340 0.001 0.000 0.218 194 R C 1.429 177.258 176.300 -0.785 0.000 1.074 194 R CA 1.296 57.021 56.100 -0.625 0.000 0.991 194 R CB 0.040 29.739 30.300 -1.001 0.000 0.883 194 R HN 0.320 nan 8.270 nan 0.000 0.457 195 F N -0.939 119.003 119.950 -0.014 0.000 2.619 195 F HA 0.360 4.887 4.527 0.001 0.000 0.281 195 F C 0.962 176.744 175.800 -0.029 0.000 1.065 195 F CA -0.609 57.379 58.000 -0.020 0.000 1.304 195 F CB 0.167 39.154 39.000 -0.021 0.000 1.059 195 F HN -0.144 nan 8.300 nan 0.000 0.648 196 A N 0.522 123.413 122.820 0.117 0.000 2.293 196 A HA 0.261 4.582 4.320 0.001 0.000 0.302 196 A C 0.615 178.179 177.584 -0.033 0.000 1.119 196 A CA -0.372 51.679 52.037 0.023 0.000 0.823 196 A CB 0.254 19.259 19.000 0.009 0.000 1.097 196 A HN 0.233 nan 8.150 nan 0.000 0.491 197 D N 0.239 120.572 120.400 -0.112 0.000 2.194 197 D HA 0.220 4.860 4.640 0.001 0.000 0.204 197 D C 0.657 176.925 176.300 -0.053 0.000 0.964 197 D CA 1.762 55.716 54.000 -0.077 0.000 0.846 197 D CB 0.275 41.002 40.800 -0.122 0.000 0.962 197 D HN 0.666 nan 8.370 nan 0.000 0.490 198 A N 0.526 123.266 122.820 -0.133 0.000 2.572 198 A HA 0.599 4.920 4.320 0.001 0.000 0.295 198 A C -0.890 176.666 177.584 -0.045 0.000 1.072 198 A CA -0.808 51.204 52.037 -0.042 0.000 0.691 198 A CB 1.286 20.298 19.000 0.020 0.000 1.291 198 A HN 0.103 nan 8.150 nan 0.000 0.404 199 I N -0.820 119.744 120.570 -0.010 0.000 2.525 199 I HA 0.727 4.897 4.170 0.001 0.000 0.301 199 I C -0.821 175.292 176.117 -0.006 0.000 0.992 199 I CA -0.817 60.477 61.300 -0.010 0.000 1.162 199 I CB 1.556 39.554 38.000 -0.003 0.000 1.332 199 I HN 0.465 nan 8.210 nan 0.000 0.458 200 I N 5.507 126.070 120.570 -0.012 0.000 2.336 200 I HA 0.449 4.619 4.170 0.001 0.000 0.292 200 I C -0.661 175.454 176.117 -0.004 0.000 0.991 200 I CA -0.780 60.513 61.300 -0.011 0.000 1.227 200 I CB 1.830 39.815 38.000 -0.024 0.000 1.366 200 I HN 0.354 nan 8.210 nan 0.000 0.466 201 V N 5.657 125.573 119.914 0.003 0.000 2.577 201 V HA 0.546 4.666 4.120 0.001 0.000 0.303 201 V C 0.473 176.576 176.094 0.015 0.000 1.042 201 V CA -0.325 61.971 62.300 -0.007 0.000 0.872 201 V CB 1.391 33.202 31.823 -0.020 0.000 0.998 201 V HN 0.958 nan 8.190 nan 0.000 0.423 202 G N 3.163 111.955 108.800 -0.014 0.000 2.529 202 G HA2 0.121 4.081 3.960 0.001 0.000 0.220 202 G HA3 0.121 4.081 3.960 0.001 0.000 0.220 202 G C 1.073 175.694 174.900 -0.464 0.000 1.976 202 G CA -0.138 44.974 45.100 0.020 0.000 0.789 202 G HN 0.546 nan 8.290 nan 0.000 0.695 203 R N 0.639 120.698 120.500 -0.736 0.000 2.117 203 R HA -0.061 4.280 4.340 0.001 0.000 0.243 203 R C 2.826 178.831 176.300 -0.491 0.000 1.143 203 R CA 1.587 57.118 56.100 -0.949 0.000 0.968 203 R CB -0.380 29.615 30.300 -0.508 0.000 0.863 203 R HN 0.292 nan 8.270 nan 0.000 0.444 204 S N 0.372 115.906 115.700 -0.276 0.000 2.419 204 S HA -0.086 4.384 4.470 0.001 0.000 0.235 204 S C 1.794 176.309 174.600 -0.142 0.000 1.019 204 S CA 1.022 59.123 58.200 -0.165 0.000 0.982 204 S CB -0.062 63.072 63.200 -0.110 0.000 0.789 204 S HN 0.255 nan 8.310 nan 0.000 0.490 205 I N -0.174 120.306 120.570 -0.149 0.000 2.685 205 I HA -0.021 4.149 4.170 0.001 0.000 0.251 205 I C 2.104 178.214 176.117 -0.012 0.000 1.102 205 I CA 0.581 61.842 61.300 -0.065 0.000 1.442 205 I CB -0.303 37.690 38.000 -0.011 0.000 1.194 205 I HN 0.371 nan 8.210 nan 0.000 0.448 206 Y N 0.766 121.063 120.300 -0.005 0.000 2.561 206 Y HA 0.161 4.712 4.550 0.000 0.000 0.291 206 Y C 1.647 177.550 175.900 0.006 0.000 1.141 206 Y CA 0.687 58.789 58.100 0.004 0.000 1.303 206 Y CB -0.848 37.619 38.460 0.012 0.000 1.015 206 Y HN 0.043 nan 8.280 nan 0.000 0.547 207 L N 0.539 121.731 121.223 -0.052 0.000 2.640 207 L HA 0.460 4.801 4.340 0.001 0.000 0.230 207 L C 1.298 178.163 176.870 -0.008 0.000 1.123 207 L CA -0.168 54.676 54.840 0.006 0.000 0.900 207 L CB -0.281 41.730 42.059 -0.080 0.000 1.146 207 L HN 0.261 nan 8.230 nan 0.000 0.484 208 A N 0.049 122.855 122.820 -0.022 0.000 2.425 208 A HA 0.032 4.352 4.320 0.001 0.000 0.242 208 A C 0.757 178.343 177.584 0.004 0.000 1.077 208 A CA -0.225 51.801 52.037 -0.019 0.000 0.781 208 A CB 0.279 19.259 19.000 -0.032 0.000 1.020 208 A HN 0.133 nan 8.150 nan 0.000 0.494 209 D N 0.063 120.462 120.400 -0.001 0.000 2.178 209 D HA -0.072 4.568 4.640 0.001 0.000 0.201 209 D C 0.166 176.473 176.300 0.010 0.000 0.980 209 D CA 1.490 55.495 54.000 0.008 0.000 0.842 209 D CB 0.120 40.921 40.800 0.003 0.000 0.948 209 D HN 0.500 nan 8.370 nan 0.000 0.472 210 N N -0.537 118.165 118.700 0.002 0.000 2.716 210 N HA 0.146 4.886 4.740 0.001 0.000 0.253 210 N C -2.264 173.244 175.510 -0.003 0.000 1.170 210 N CA -1.736 51.317 53.050 0.005 0.000 0.807 210 N CB 1.825 40.312 38.487 0.000 0.000 1.183 210 N HN -0.264 nan 8.380 nan 0.000 0.524 211 P HA -0.104 nan 4.420 nan 0.000 0.216 211 P C 1.021 178.314 177.300 -0.012 0.000 1.153 211 P CA 1.410 64.515 63.100 0.008 0.000 0.858 211 P CB 0.380 32.104 31.700 0.042 0.000 0.789 212 A N -0.192 122.641 122.820 0.021 0.000 1.902 212 A HA -0.114 4.206 4.320 0.001 0.000 0.217 212 A C 2.311 179.823 177.584 -0.119 0.000 1.181 212 A CA 2.082 54.143 52.037 0.039 0.000 0.623 212 A CB -1.577 17.524 19.000 0.168 0.000 0.818 212 A HN 0.201 nan 8.150 nan 0.000 0.443 213 A N -0.264 122.515 122.820 -0.069 0.000 1.930 213 A HA 0.222 4.543 4.320 0.001 0.000 0.217 213 A C 2.468 179.967 177.584 -0.141 0.000 1.175 213 A CA 1.869 53.848 52.037 -0.096 0.000 0.627 213 A CB -0.888 18.086 19.000 -0.044 0.000 0.815 213 A HN 0.989 nan 8.150 nan 0.000 0.443 214 A N -0.044 122.706 122.820 -0.116 0.000 1.898 214 A HA 0.181 4.502 4.320 0.001 0.000 0.216 214 A C 2.496 179.978 177.584 -0.170 0.000 1.181 214 A CA 2.001 53.969 52.037 -0.115 0.000 0.620 214 A CB -0.981 17.970 19.000 -0.082 0.000 0.819 214 A HN 1.005 nan 8.150 nan 0.000 0.442 215 A N -0.170 122.509 122.820 -0.234 0.000 1.898 215 A HA 0.192 4.513 4.320 0.001 0.000 0.216 215 A C 2.492 179.778 177.584 -0.496 0.000 1.181 215 A CA 1.984 53.834 52.037 -0.313 0.000 0.620 215 A CB -0.977 17.845 19.000 -0.297 0.000 0.819 215 A HN 1.036 nan 8.150 nan 0.000 0.442 216 A N -0.422 121.964 122.820 -0.722 0.000 1.902 216 A HA 0.117 4.438 4.320 0.001 0.000 0.217 216 A C 2.392 179.826 177.584 -0.251 0.000 1.181 216 A CA 1.924 53.598 52.037 -0.605 0.000 0.623 216 A CB -1.344 17.385 19.000 -0.450 0.000 0.818 216 A HN 0.706 nan 8.150 nan 0.000 0.443 217 G N -0.006 108.679 108.800 -0.191 0.000 2.418 217 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 217 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 217 G C 1.529 176.374 174.900 -0.092 0.000 1.158 217 G CA 1.099 46.133 45.100 -0.110 0.000 0.771 217 G HN 0.472 nan 8.290 nan 0.000 0.545 218 I N 0.585 121.092 120.570 -0.105 0.000 2.179 218 I HA -0.157 4.014 4.170 0.001 0.000 0.242 218 I C 2.663 178.746 176.117 -0.057 0.000 1.088 218 I CA 0.894 62.151 61.300 -0.073 0.000 1.357 218 I CB -0.181 37.776 38.000 -0.072 0.000 1.051 218 I HN 0.149 nan 8.210 nan 0.000 0.409 219 I N 0.143 120.671 120.570 -0.071 0.000 2.226 219 I HA -0.279 3.891 4.170 0.001 0.000 0.245 219 I C 2.616 178.724 176.117 -0.015 0.000 1.100 219 I CA 1.330 62.615 61.300 -0.026 0.000 1.374 219 I CB -0.442 37.558 38.000 -0.000 0.000 1.057 219 I HN 0.296 nan 8.210 nan 0.000 0.413 220 E N 0.863 121.045 120.200 -0.030 0.000 2.150 220 E HA -0.194 4.157 4.350 0.001 0.000 0.193 220 E C 2.267 178.857 176.600 -0.017 0.000 0.985 220 E CA 1.570 57.960 56.400 -0.016 0.000 0.814 220 E CB 0.075 29.762 29.700 -0.022 0.000 0.752 220 E HN 0.512 nan 8.360 nan 0.000 0.466 221 S N 0.454 116.139 115.700 -0.026 0.000 2.474 221 S HA -0.074 4.397 4.470 0.001 0.000 0.235 221 S C 1.429 176.018 174.600 -0.019 0.000 0.997 221 S CA 0.501 58.687 58.200 -0.023 0.000 0.949 221 S CB -0.624 62.560 63.200 -0.028 0.000 0.766 221 S HN 0.341 nan 8.310 nan 0.000 0.517 222 I N 0.000 120.560 120.570 -0.016 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 222 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494