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 1km5_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVANIPETN 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 0.000 176.157 176.094 0.105 0.000 1.182 11 V CA 0.000 62.385 62.300 0.141 0.000 1.235 11 V CB 0.000 31.869 31.823 0.077 0.000 1.184 12 M N 2.276 121.925 119.600 0.081 0.000 2.327 12 M HA 0.158 4.639 4.480 0.001 0.000 0.353 12 M C 0.878 177.227 176.300 0.083 0.000 1.539 12 M CA 1.502 56.845 55.300 0.072 0.000 1.039 12 M CB -0.474 32.163 32.600 0.060 0.000 1.967 12 M HN 0.598 nan 8.290 nan 0.000 0.459 13 N N 2.948 121.694 118.700 0.077 0.000 2.778 13 N HA -0.250 4.491 4.740 0.001 0.000 0.249 13 N C -0.605 174.946 175.510 0.068 0.000 1.069 13 N CA 1.022 54.117 53.050 0.075 0.000 0.831 13 N CB -0.911 37.633 38.487 0.095 0.000 1.142 13 N HN 0.837 nan 8.380 nan 0.000 0.573 14 R N -2.523 118.026 120.500 0.082 0.000 3.758 14 R HA -0.203 4.137 4.340 0.001 0.000 0.299 14 R C -0.932 175.408 176.300 0.066 0.000 1.182 14 R CA 0.950 57.101 56.100 0.085 0.000 0.809 14 R CB -1.503 28.834 30.300 0.062 0.000 1.249 14 R HN 0.334 nan 8.270 nan 0.000 0.497 15 L N 0.834 122.098 121.223 0.069 0.000 2.376 15 L HA 0.570 4.911 4.340 0.001 0.000 0.275 15 L C -0.563 176.342 176.870 0.058 0.000 0.987 15 L CA -0.639 54.232 54.840 0.052 0.000 0.828 15 L CB 1.620 43.707 42.059 0.047 0.000 1.249 15 L HN 0.093 nan 8.230 nan 0.000 0.409 16 I N 5.459 126.054 120.570 0.043 0.000 2.378 16 I HA 0.320 4.491 4.170 0.001 0.000 0.291 16 I C -0.760 175.374 176.117 0.028 0.000 0.992 16 I CA -0.882 60.439 61.300 0.034 0.000 1.154 16 I CB 1.864 39.872 38.000 0.014 0.000 1.315 16 I HN 0.484 nan 8.210 nan 0.000 0.448 17 L N 7.101 128.346 121.223 0.036 0.000 2.319 17 L HA 0.539 4.880 4.340 0.001 0.000 0.280 17 L C 0.260 177.161 176.870 0.050 0.000 1.099 17 L CA 0.132 55.004 54.840 0.053 0.000 0.828 17 L CB 0.964 43.057 42.059 0.057 0.000 1.150 17 L HN 0.688 nan 8.230 nan 0.000 0.442 18 A N 6.272 129.142 122.820 0.083 0.000 2.391 18 A HA 0.464 4.785 4.320 0.001 0.000 0.316 18 A C -0.060 177.598 177.584 0.123 0.000 1.381 18 A CA -0.506 51.579 52.037 0.080 0.000 0.998 18 A CB -0.263 18.797 19.000 0.100 0.000 1.147 18 A HN 0.753 nan 8.150 nan 0.000 0.545 19 M N 3.199 122.802 119.600 0.004 0.000 2.664 19 M HA 0.261 4.742 4.480 0.001 0.000 0.332 19 M C -0.703 175.472 176.300 -0.209 0.000 1.354 19 M CA -0.810 54.434 55.300 -0.094 0.000 1.399 19 M CB -0.325 32.253 32.600 -0.037 0.000 1.224 19 M HN 0.512 nan 8.290 nan 0.000 0.479 20 D N 3.698 123.871 120.400 -0.378 0.000 2.424 20 D HA 0.173 4.813 4.640 0.001 0.000 0.220 20 D C 0.122 176.171 176.300 -0.419 0.000 1.150 20 D CA 0.157 53.980 54.000 -0.295 0.000 0.831 20 D CB 0.178 40.955 40.800 -0.039 0.000 0.981 20 D HN 0.480 nan 8.370 nan 0.000 0.500 21 L N 0.344 121.217 121.223 -0.583 0.000 2.467 21 L HA 0.190 4.530 4.340 0.001 0.000 0.270 21 L C 1.572 178.353 176.870 -0.148 0.000 1.205 21 L CA 0.126 54.762 54.840 -0.340 0.000 0.828 21 L CB 0.745 42.641 42.059 -0.271 0.000 1.101 21 L HN -0.209 nan 8.230 nan 0.000 0.479 22 M N 1.545 121.101 119.600 -0.073 0.000 2.404 22 M HA 0.147 4.628 4.480 0.001 0.000 0.271 22 M C -0.045 176.253 176.300 -0.005 0.000 1.128 22 M CA 0.120 55.402 55.300 -0.030 0.000 0.982 22 M CB 0.095 32.687 32.600 -0.014 0.000 1.445 22 M HN 0.497 nan 8.290 nan 0.000 0.495 23 N N 1.069 119.771 118.700 0.003 0.000 2.354 23 N HA 0.229 4.969 4.740 0.001 0.000 0.287 23 N C 0.250 175.791 175.510 0.052 0.000 1.016 23 N CA -0.103 52.962 53.050 0.025 0.000 0.871 23 N CB 1.869 40.370 38.487 0.023 0.000 1.299 23 N HN 0.168 nan 8.380 nan 0.000 0.482 24 R N 2.891 123.432 120.500 0.069 0.000 2.091 24 R HA -0.142 4.198 4.340 0.001 0.000 0.238 24 R C 0.355 176.722 176.300 0.112 0.000 1.136 24 R CA 1.872 58.041 56.100 0.115 0.000 0.959 24 R CB 0.047 30.409 30.300 0.104 0.000 0.856 24 R HN 0.575 nan 8.270 nan 0.000 0.437 25 D N 0.530 120.974 120.400 0.073 0.000 2.097 25 D HA -0.147 4.494 4.640 0.001 0.000 0.195 25 D C 1.456 177.794 176.300 0.063 0.000 0.989 25 D CA 1.340 55.377 54.000 0.061 0.000 0.827 25 D CB -0.353 40.473 40.800 0.043 0.000 0.966 25 D HN 0.296 nan 8.370 nan 0.000 0.456 26 D N 0.312 120.745 120.400 0.056 0.000 2.144 26 D HA -0.046 4.594 4.640 0.001 0.000 0.200 26 D C 2.013 178.349 176.300 0.060 0.000 0.978 26 D CA 1.071 55.101 54.000 0.049 0.000 0.833 26 D CB -0.276 40.545 40.800 0.035 0.000 0.961 26 D HN 0.127 nan 8.370 nan 0.000 0.470 27 A N 0.831 123.704 122.820 0.088 0.000 1.902 27 A HA -0.118 4.202 4.320 0.001 0.000 0.217 27 A C 2.382 180.078 177.584 0.186 0.000 1.181 27 A CA 0.917 53.050 52.037 0.160 0.000 0.623 27 A CB -0.770 18.382 19.000 0.255 0.000 0.818 27 A HN 0.190 nan 8.150 nan 0.000 0.443 28 L N -1.134 120.183 121.223 0.157 0.000 2.056 28 L HA -0.154 4.187 4.340 0.001 0.000 0.207 28 L C 2.794 179.709 176.870 0.075 0.000 1.078 28 L CA 1.606 56.506 54.840 0.100 0.000 0.749 28 L CB -0.483 41.637 42.059 0.102 0.000 0.901 28 L HN 0.476 nan 8.230 nan 0.000 0.433 29 R N 0.213 120.749 120.500 0.059 0.000 2.070 29 R HA -0.154 4.187 4.340 0.001 0.000 0.233 29 R C 2.209 178.516 176.300 0.011 0.000 1.137 29 R CA 1.859 57.984 56.100 0.042 0.000 0.945 29 R CB -0.279 30.047 30.300 0.042 0.000 0.845 29 R HN 0.142 nan 8.270 nan 0.000 0.430 30 V N 0.676 120.597 119.914 0.012 0.000 2.343 30 V HA -0.215 3.905 4.120 0.001 0.000 0.247 30 V C 2.300 178.352 176.094 -0.070 0.000 1.051 30 V CA 2.307 64.613 62.300 0.009 0.000 1.036 30 V CB -0.603 31.255 31.823 0.058 0.000 0.654 30 V HN 0.501 nan 8.190 nan 0.000 0.451 31 T N 0.384 114.831 114.554 -0.179 0.000 2.746 31 T HA -0.131 4.220 4.350 0.001 0.000 0.267 31 T C 1.903 176.236 174.700 -0.613 0.000 1.039 31 T CA 1.566 63.392 62.100 -0.457 0.000 1.142 31 T CB -0.640 67.763 68.868 -0.774 0.000 0.866 31 T HN 0.622 nan 8.240 nan 0.000 0.444 32 G N 1.109 109.649 108.800 -0.433 0.000 2.408 32 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 32 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 32 G C 1.435 176.303 174.900 -0.053 0.000 1.150 32 G CA 0.505 45.540 45.100 -0.108 0.000 0.776 32 G HN 0.505 nan 8.290 nan 0.000 0.542 33 E N -0.204 119.976 120.200 -0.033 0.000 2.204 33 E HA -0.074 4.277 4.350 0.001 0.000 0.195 33 E C 2.431 179.061 176.600 0.050 0.000 0.990 33 E CA 1.248 57.658 56.400 0.017 0.000 0.821 33 E CB 0.020 29.741 29.700 0.034 0.000 0.750 33 E HN 0.506 nan 8.360 nan 0.000 0.477 34 V N -1.541 118.389 119.914 0.027 0.000 3.483 34 V HA 0.247 4.367 4.120 0.001 0.000 0.301 34 V C 1.680 177.811 176.094 0.062 0.000 1.389 34 V CA -0.095 62.287 62.300 0.137 0.000 1.101 34 V CB 0.446 32.342 31.823 0.122 0.000 0.971 34 V HN -0.041 nan 8.190 nan 0.000 0.434 35 R N 3.126 123.590 120.500 -0.060 0.000 2.159 35 R HA -0.176 4.165 4.340 0.001 0.000 0.237 35 R C 2.084 178.332 176.300 -0.088 0.000 1.131 35 R CA 2.235 58.289 56.100 -0.076 0.000 0.982 35 R CB -0.643 29.624 30.300 -0.055 0.000 0.868 35 R HN 0.856 nan 8.270 nan 0.000 0.453 36 E N -1.450 118.625 120.200 -0.209 0.000 2.347 36 E HA -0.193 4.157 4.350 0.001 0.000 0.196 36 E C 0.792 177.150 176.600 -0.404 0.000 1.008 36 E CA 1.033 57.226 56.400 -0.345 0.000 0.852 36 E CB -0.213 29.182 29.700 -0.508 0.000 0.783 36 E HN 0.577 nan 8.360 nan 0.000 0.505 37 Y N 0.789 121.088 120.300 -0.002 0.000 2.481 37 Y HA 0.256 4.806 4.550 0.001 0.000 0.258 37 Y C 0.748 176.652 175.900 0.005 0.000 1.103 37 Y CA -0.743 57.358 58.100 0.002 0.000 1.287 37 Y CB 0.685 39.144 38.460 -0.001 0.000 1.108 37 Y HN 0.098 nan 8.280 nan 0.000 0.529 38 I N -2.531 118.112 120.570 0.122 0.000 2.569 38 I HA 0.397 4.568 4.170 0.001 0.000 0.290 38 I C -0.521 175.624 176.117 0.047 0.000 1.088 38 I CA -0.865 60.485 61.300 0.083 0.000 1.047 38 I CB 2.003 40.049 38.000 0.077 0.000 1.237 38 I HN -0.033 nan 8.210 nan 0.000 0.421 39 D N 2.193 122.625 120.400 0.054 0.000 2.469 39 D HA 0.152 4.792 4.640 0.001 0.000 0.215 39 D C -0.316 176.022 176.300 0.064 0.000 1.154 39 D CA -0.014 54.018 54.000 0.054 0.000 0.832 39 D CB 0.495 41.324 40.800 0.048 0.000 1.008 39 D HN 0.522 nan 8.370 nan 0.000 0.506 40 T N 0.372 114.964 114.554 0.062 0.000 2.879 40 T HA 0.493 4.843 4.350 0.001 0.000 0.290 40 T C -0.748 173.980 174.700 0.046 0.000 0.993 40 T CA -0.539 61.596 62.100 0.059 0.000 0.975 40 T CB 2.400 71.308 68.868 0.066 0.000 0.981 40 T HN -0.143 nan 8.240 nan 0.000 0.439 41 V N 3.533 123.475 119.914 0.047 0.000 2.540 41 V HA 0.505 4.625 4.120 0.001 0.000 0.302 41 V C 0.037 176.110 176.094 -0.035 0.000 1.035 41 V CA -1.013 61.308 62.300 0.035 0.000 0.873 41 V CB 1.946 33.842 31.823 0.122 0.000 0.992 41 V HN 0.723 nan 8.190 nan 0.000 0.428 42 K N 5.023 125.385 120.400 -0.063 0.000 2.248 42 K HA 0.626 4.946 4.320 0.001 0.000 0.281 42 K C -1.125 175.392 176.600 -0.138 0.000 1.054 42 K CA -0.385 55.829 56.287 -0.123 0.000 0.903 42 K CB 0.745 33.177 32.500 -0.114 0.000 1.077 42 K HN 0.629 nan 8.250 nan 0.000 0.474 43 I N 3.492 123.944 120.570 -0.196 0.000 2.433 43 I HA 0.375 4.546 4.170 0.001 0.000 0.292 43 I C 0.533 176.561 176.117 -0.148 0.000 1.001 43 I CA -0.700 60.476 61.300 -0.205 0.000 1.119 43 I CB 2.019 39.848 38.000 -0.285 0.000 1.289 43 I HN 0.786 nan 8.210 nan 0.000 0.438 44 G N 3.361 112.122 108.800 -0.066 0.000 3.175 44 G HA2 0.316 4.276 3.960 0.001 0.000 0.255 44 G HA3 0.316 4.276 3.960 0.001 0.000 0.255 44 G C 0.043 174.970 174.900 0.044 0.000 1.352 44 G CA -0.244 44.853 45.100 -0.005 0.000 1.037 44 G HN 0.582 nan 8.290 nan 0.000 0.556 45 Y N 0.345 120.688 120.300 0.072 0.000 2.352 45 Y HA -0.025 4.525 4.550 0.001 0.000 0.292 45 Y C -0.024 175.846 175.900 -0.051 0.000 1.136 45 Y CA 0.776 58.836 58.100 -0.067 0.000 1.227 45 Y CB -0.437 37.940 38.460 -0.137 0.000 0.991 45 Y HN 0.308 nan 8.280 nan 0.000 0.545 46 P HA -0.215 nan 4.420 nan 0.000 0.215 46 P C 1.564 178.874 177.300 0.015 0.000 1.153 46 P CA 1.279 64.406 63.100 0.044 0.000 0.853 46 P CB 0.049 31.760 31.700 0.018 0.000 0.788 47 L N -1.100 120.120 121.223 -0.006 0.000 2.127 47 L HA -0.029 4.311 4.340 0.001 0.000 0.203 47 L C 2.167 179.038 176.870 0.002 0.000 1.080 47 L CA 1.591 56.414 54.840 -0.029 0.000 0.768 47 L CB -1.095 40.905 42.059 -0.098 0.000 0.924 47 L HN -0.222 nan 8.230 nan 0.000 0.444 48 V N -0.080 119.857 119.914 0.040 0.000 2.343 48 V HA -0.269 3.851 4.120 0.001 0.000 0.247 48 V C 2.462 178.585 176.094 0.049 0.000 1.051 48 V CA 1.865 64.206 62.300 0.068 0.000 1.036 48 V CB -0.485 31.426 31.823 0.146 0.000 0.654 48 V HN 0.409 nan 8.190 nan 0.000 0.451 49 L N -0.622 120.630 121.223 0.049 0.000 2.376 49 L HA -0.050 4.290 4.340 0.001 0.000 0.219 49 L C 2.276 179.140 176.870 -0.010 0.000 1.133 49 L CA 0.920 55.754 54.840 -0.011 0.000 0.816 49 L CB -0.360 41.667 42.059 -0.054 0.000 0.933 49 L HN 0.294 nan 8.230 nan 0.000 0.449 50 S N -1.055 114.647 115.700 0.004 0.000 2.456 50 S HA 0.032 4.503 4.470 0.001 0.000 0.224 50 S C 1.497 176.103 174.600 0.010 0.000 1.035 50 S CA 0.453 58.655 58.200 0.003 0.000 0.940 50 S CB 0.309 63.511 63.200 0.004 0.000 0.799 50 S HN 0.349 nan 8.310 nan 0.000 0.508 51 E N 0.285 120.496 120.200 0.017 0.000 2.572 51 E HA 0.342 4.693 4.350 0.001 0.000 0.220 51 E C 0.705 177.323 176.600 0.030 0.000 0.945 51 E CA 0.248 56.664 56.400 0.028 0.000 1.070 51 E CB 1.139 30.863 29.700 0.041 0.000 1.090 51 E HN 0.391 nan 8.360 nan 0.000 0.506 52 G N 1.748 110.563 108.800 0.026 0.000 2.663 52 G HA2 -0.203 3.758 3.960 0.001 0.000 0.686 52 G HA3 -0.203 3.758 3.960 0.001 0.000 0.686 52 G C 0.587 175.515 174.900 0.046 0.000 1.246 52 G CA -0.207 44.911 45.100 0.030 0.000 0.795 52 G HN -0.075 nan 8.290 nan 0.000 0.627 53 M N 0.356 119.989 119.600 0.055 0.000 2.358 53 M HA -0.040 4.441 4.480 0.001 0.000 0.264 53 M C 1.803 178.143 176.300 0.067 0.000 1.064 53 M CA 1.603 56.951 55.300 0.080 0.000 1.093 53 M CB -0.847 31.806 32.600 0.089 0.000 1.401 53 M HN 0.610 nan 8.290 nan 0.000 0.440 54 D N 0.338 120.772 120.400 0.057 0.000 2.309 54 D HA -0.095 4.546 4.640 0.001 0.000 0.212 54 D C 1.756 178.101 176.300 0.075 0.000 0.968 54 D CA 0.573 54.608 54.000 0.058 0.000 0.882 54 D CB -0.264 40.565 40.800 0.049 0.000 0.918 54 D HN 0.292 nan 8.370 nan 0.000 0.503 55 I N 0.567 121.181 120.570 0.073 0.000 2.567 55 I HA -0.188 3.983 4.170 0.001 0.000 0.257 55 I C 1.912 178.088 176.117 0.097 0.000 1.184 55 I CA 0.746 62.109 61.300 0.104 0.000 1.451 55 I CB 0.034 38.059 38.000 0.042 0.000 1.089 55 I HN -0.049 nan 8.210 nan 0.000 0.441 56 I N 0.044 120.639 120.570 0.042 0.000 2.163 56 I HA -0.267 3.903 4.170 0.001 0.000 0.240 56 I C 2.554 178.737 176.117 0.109 0.000 1.081 56 I CA 1.337 62.656 61.300 0.031 0.000 1.353 56 I CB -0.623 37.383 38.000 0.010 0.000 1.054 56 I HN 0.237 nan 8.210 nan 0.000 0.407 57 A N 0.117 122.993 122.820 0.093 0.000 1.969 57 A HA -0.249 4.071 4.320 0.001 0.000 0.218 57 A C 2.274 179.917 177.584 0.099 0.000 1.169 57 A CA 1.794 53.882 52.037 0.085 0.000 0.635 57 A CB -0.606 18.430 19.000 0.060 0.000 0.810 57 A HN 0.512 nan 8.150 nan 0.000 0.445 58 E N -1.204 119.073 120.200 0.128 0.000 2.051 58 E HA -0.193 4.157 4.350 0.001 0.000 0.192 58 E C 1.630 178.299 176.600 0.114 0.000 0.991 58 E CA 1.280 57.742 56.400 0.104 0.000 0.799 58 E CB -0.256 29.523 29.700 0.132 0.000 0.748 58 E HN 0.531 nan 8.360 nan 0.000 0.449 59 F N 1.012 120.982 119.950 0.034 0.000 2.102 59 F HA -0.076 4.452 4.527 0.001 0.000 0.298 59 F C 2.674 178.544 175.800 0.117 0.000 1.105 59 F CA 1.506 59.599 58.000 0.155 0.000 1.239 59 F CB -0.426 38.721 39.000 0.245 0.000 0.991 59 F HN -0.032 nan 8.300 nan 0.000 0.474 60 R N 0.400 121.064 120.500 0.273 0.000 2.083 60 R HA -0.210 4.130 4.340 0.001 0.000 0.237 60 R C 2.399 178.737 176.300 0.065 0.000 1.137 60 R CA 1.879 58.074 56.100 0.159 0.000 0.951 60 R CB -0.249 30.119 30.300 0.112 0.000 0.851 60 R HN 0.187 nan 8.270 nan 0.000 0.434 61 K N 0.145 120.551 120.400 0.009 0.000 2.007 61 K HA -0.182 4.138 4.320 0.001 0.000 0.206 61 K C 2.223 178.735 176.600 -0.146 0.000 1.047 61 K CA 1.418 57.674 56.287 -0.051 0.000 0.937 61 K CB -0.135 32.335 32.500 -0.051 0.000 0.718 61 K HN 0.044 nan 8.250 nan 0.000 0.438 62 R N -0.638 119.677 120.500 -0.310 0.000 2.096 62 R HA -0.091 4.249 4.340 0.001 0.000 0.235 62 R C 1.488 177.394 176.300 -0.656 0.000 1.127 62 R CA 1.688 57.431 56.100 -0.594 0.000 0.968 62 R CB -0.053 29.654 30.300 -0.987 0.000 0.861 62 R HN 0.226 nan 8.270 nan 0.000 0.440 63 F N -1.353 118.552 119.950 -0.075 0.000 2.704 63 F HA 0.348 4.875 4.527 0.001 0.000 0.304 63 F C 1.338 177.127 175.800 -0.020 0.000 1.094 63 F CA 0.081 58.043 58.000 -0.063 0.000 1.275 63 F CB 0.984 39.932 39.000 -0.088 0.000 1.073 63 F HN 0.182 nan 8.300 nan 0.000 0.586 64 G N 1.703 110.567 108.800 0.107 0.000 2.283 64 G HA2 -0.331 3.629 3.960 0.001 0.000 0.280 64 G HA3 -0.331 3.629 3.960 0.001 0.000 0.280 64 G C 0.168 175.130 174.900 0.103 0.000 1.029 64 G CA 0.212 45.360 45.100 0.079 0.000 0.840 64 G HN 0.542 nan 8.290 nan 0.000 0.505 65 C N -1.358 118.034 119.300 0.154 0.000 2.399 65 C HA 0.948 5.408 4.460 0.001 0.000 0.348 65 C C 0.759 175.817 174.990 0.113 0.000 1.183 65 C CA -2.084 57.016 59.018 0.136 0.000 2.023 65 C CB 1.678 29.523 27.740 0.176 0.000 2.361 65 C HN 0.484 nan 8.230 nan 0.000 0.521 66 R N 1.365 121.914 120.500 0.081 0.000 2.490 66 R HA 0.555 4.895 4.340 0.001 0.000 0.278 66 R C -0.444 175.890 176.300 0.057 0.000 1.069 66 R CA -0.448 55.688 56.100 0.060 0.000 1.080 66 R CB 0.727 31.053 30.300 0.044 0.000 1.030 66 R HN 0.702 nan 8.270 nan 0.000 0.491 67 I N 4.304 124.895 120.570 0.034 0.000 2.418 67 I HA 0.373 4.543 4.170 0.001 0.000 0.287 67 I C 0.262 176.337 176.117 -0.070 0.000 1.008 67 I CA -0.737 60.556 61.300 -0.011 0.000 1.104 67 I CB 1.497 39.491 38.000 -0.010 0.000 1.264 67 I HN 0.408 nan 8.210 nan 0.000 0.438 68 I N 5.108 125.596 120.570 -0.136 0.000 2.321 68 I HA 0.409 4.579 4.170 0.001 0.000 0.291 68 I C 0.577 176.503 176.117 -0.318 0.000 0.998 68 I CA -0.613 60.553 61.300 -0.223 0.000 1.227 68 I CB 1.761 39.567 38.000 -0.323 0.000 1.368 68 I HN 0.626 nan 8.210 nan 0.000 0.466 69 A N 4.643 127.196 122.820 -0.444 0.000 2.310 69 A HA 0.182 4.502 4.320 0.001 0.000 0.300 69 A C -0.072 177.058 177.584 -0.755 0.000 1.269 69 A CA -0.332 51.197 52.037 -0.847 0.000 0.909 69 A CB -0.026 18.132 19.000 -1.403 0.000 1.144 69 A HN 0.679 nan 8.150 nan 0.000 0.540 70 D N 3.038 123.147 120.400 -0.484 0.000 2.558 70 D HA 0.195 4.836 4.640 0.001 0.000 0.221 70 D C 0.097 176.354 176.300 -0.072 0.000 1.143 70 D CA -0.026 53.830 54.000 -0.239 0.000 1.010 70 D CB -0.624 40.087 40.800 -0.150 0.000 1.068 70 D HN 0.558 nan 8.370 nan 0.000 0.511 71 F N 1.306 121.039 119.950 -0.361 0.000 2.727 71 F HA 0.066 4.593 4.527 0.001 0.000 0.302 71 F C 1.088 176.849 175.800 -0.065 0.000 1.097 71 F CA -0.820 56.923 58.000 -0.428 0.000 1.330 71 F CB 0.383 39.153 39.000 -0.383 0.000 1.084 71 F HN -0.021 nan 8.300 nan 0.000 0.578 72 K N 1.174 121.624 120.400 0.082 0.000 3.177 72 K HA -0.188 4.132 4.320 0.001 0.000 0.266 72 K C -0.364 176.340 176.600 0.174 0.000 0.937 72 K CA 0.084 56.395 56.287 0.040 0.000 0.702 72 K CB -2.302 30.274 32.500 0.126 0.000 1.365 72 K HN 0.071 nan 8.250 nan 0.000 0.466 73 V N 0.212 120.202 119.914 0.126 0.000 2.584 73 V HA 0.108 4.229 4.120 0.001 0.000 0.303 73 V C 1.227 177.373 176.094 0.087 0.000 1.035 73 V CA 1.102 63.473 62.300 0.118 0.000 1.172 73 V CB 0.892 32.758 31.823 0.071 0.000 0.896 73 V HN 0.528 nan 8.190 nan 0.000 0.486 74 A N 5.083 127.942 122.820 0.064 0.000 3.339 74 A HA 0.434 4.754 4.320 0.001 0.000 0.219 74 A C -0.005 177.554 177.584 -0.040 0.000 0.974 74 A CA -0.657 51.359 52.037 -0.035 0.000 1.050 74 A CB -0.013 18.986 19.000 -0.000 0.000 1.271 74 A HN 0.754 nan 8.150 nan 0.000 0.565 75 N N 0.095 118.779 118.700 -0.027 0.000 2.890 75 N HA 0.579 5.319 4.740 0.001 0.000 0.317 75 N C 0.068 175.563 175.510 -0.025 0.000 1.355 75 N CA -0.684 52.355 53.050 -0.018 0.000 0.803 75 N CB 1.405 39.891 38.487 -0.002 0.000 1.465 75 N HN 0.557 nan 8.380 nan 0.000 0.591 76 I N -1.567 118.995 120.570 -0.015 0.000 3.060 76 I HA 0.194 4.364 4.170 0.001 0.000 0.285 76 I C -1.707 174.405 176.117 -0.008 0.000 1.190 76 I CA -1.366 59.927 61.300 -0.012 0.000 1.363 76 I CB 0.115 38.111 38.000 -0.007 0.000 1.396 76 I HN 0.250 nan 8.210 nan 0.000 0.607 77 P HA -0.190 nan 4.420 nan 0.000 0.216 77 P C 1.142 178.445 177.300 0.006 0.000 1.157 77 P CA 1.766 64.867 63.100 0.001 0.000 0.880 77 P CB 0.105 31.807 31.700 0.003 0.000 0.791 78 E N -1.390 118.812 120.200 0.005 0.000 2.110 78 E HA -0.128 4.223 4.350 0.001 0.000 0.193 78 E C 1.981 178.585 176.600 0.007 0.000 0.988 78 E CA 1.661 58.065 56.400 0.007 0.000 0.804 78 E CB -1.188 28.515 29.700 0.004 0.000 0.745 78 E HN 0.239 nan 8.360 nan 0.000 0.458 79 T N 0.602 115.158 114.554 0.003 0.000 2.896 79 T HA -0.046 4.304 4.350 0.001 0.000 0.263 79 T C 1.467 176.171 174.700 0.008 0.000 1.050 79 T CA 0.935 63.036 62.100 0.003 0.000 1.140 79 T CB -0.208 68.659 68.868 -0.002 0.000 0.877 79 T HN 0.067 nan 8.240 nan 0.000 0.457 80 N N 1.410 120.115 118.700 0.008 0.000 2.104 80 N HA -0.072 4.668 4.740 0.001 0.000 0.190 80 N C 1.889 177.408 175.510 0.015 0.000 1.024 80 N CA 1.040 54.097 53.050 0.013 0.000 0.853 80 N CB -0.225 38.267 38.487 0.009 0.000 1.008 80 N HN 0.536 nan 8.380 nan 0.000 0.424 81 E N 0.588 120.800 120.200 0.020 0.000 2.077 81 E HA -0.136 4.214 4.350 0.001 0.000 0.193 81 E C 1.714 178.330 176.600 0.027 0.000 0.989 81 E CA 0.934 57.352 56.400 0.030 0.000 0.800 81 E CB -0.016 29.703 29.700 0.032 0.000 0.746 81 E HN 0.401 nan 8.360 nan 0.000 0.452 82 K N 0.503 120.915 120.400 0.019 0.000 2.057 82 K HA -0.103 4.217 4.320 0.001 0.000 0.207 82 K C 2.174 178.782 176.600 0.013 0.000 1.049 82 K CA 0.979 57.276 56.287 0.017 0.000 0.931 82 K CB -0.091 32.416 32.500 0.011 0.000 0.714 82 K HN 0.112 nan 8.250 nan 0.000 0.440 83 I N 0.710 121.286 120.570 0.011 0.000 2.226 83 I HA -0.342 3.829 4.170 0.001 0.000 0.245 83 I C 2.370 178.469 176.117 -0.030 0.000 1.100 83 I CA 0.933 62.245 61.300 0.021 0.000 1.374 83 I CB -0.332 37.699 38.000 0.050 0.000 1.057 83 I HN 0.255 nan 8.210 nan 0.000 0.413 84 C N 0.157 119.408 119.300 -0.082 0.000 2.429 84 C HA -0.138 4.322 4.460 0.001 0.000 0.277 84 C C 2.951 177.800 174.990 -0.235 0.000 1.262 84 C CA 0.741 59.592 59.018 -0.278 0.000 1.733 84 C CB -1.157 26.506 27.740 -0.128 0.000 2.010 84 C HN 0.444 nan 8.230 nan 0.000 0.483 85 R N 1.091 121.588 120.500 -0.006 0.000 2.073 85 R HA -0.123 4.217 4.340 0.001 0.000 0.234 85 R C 2.256 178.589 176.300 0.055 0.000 1.134 85 R CA 1.775 57.926 56.100 0.085 0.000 0.952 85 R CB -0.408 29.938 30.300 0.078 0.000 0.850 85 R HN 0.481 nan 8.270 nan 0.000 0.433 86 A N -0.347 122.486 122.820 0.022 0.000 1.933 86 A HA -0.129 4.192 4.320 0.001 0.000 0.218 86 A C 2.125 179.731 177.584 0.037 0.000 1.175 86 A CA 1.987 54.047 52.037 0.038 0.000 0.628 86 A CB -0.744 18.280 19.000 0.041 0.000 0.814 86 A HN 0.452 nan 8.150 nan 0.000 0.444 87 T N -0.484 114.046 114.554 -0.041 0.000 2.777 87 T HA -0.060 4.290 4.350 0.001 0.000 0.266 87 T C 1.457 176.106 174.700 -0.085 0.000 1.040 87 T CA 1.478 63.521 62.100 -0.096 0.000 1.141 87 T CB -0.379 68.322 68.868 -0.277 0.000 0.868 87 T HN 0.405 nan 8.240 nan 0.000 0.444 88 F N 1.588 121.550 119.950 0.021 0.000 2.259 88 F HA 0.184 4.712 4.527 0.001 0.000 0.298 88 F C 2.260 178.068 175.800 0.014 0.000 1.088 88 F CA 0.150 58.153 58.000 0.004 0.000 1.358 88 F CB -0.576 38.426 39.000 0.003 0.000 1.040 88 F HN 0.077 nan 8.300 nan 0.000 0.505 89 K N 0.810 121.325 120.400 0.192 0.000 2.103 89 K HA -0.136 4.185 4.320 0.001 0.000 0.207 89 K C 2.039 178.696 176.600 0.095 0.000 1.048 89 K CA 1.278 57.636 56.287 0.119 0.000 0.930 89 K CB -0.264 32.288 32.500 0.087 0.000 0.716 89 K HN 0.168 nan 8.250 nan 0.000 0.444 90 A N -0.067 122.809 122.820 0.092 0.000 2.209 90 A HA 0.124 4.444 4.320 0.001 0.000 0.212 90 A C 1.441 179.070 177.584 0.075 0.000 1.158 90 A CA 1.116 53.199 52.037 0.077 0.000 0.742 90 A CB -0.494 18.554 19.000 0.080 0.000 0.790 90 A HN 0.643 nan 8.150 nan 0.000 0.472 91 G N -2.511 106.347 108.800 0.096 0.000 2.179 91 G HA2 0.143 4.103 3.960 0.001 0.000 0.220 91 G HA3 0.143 4.103 3.960 0.001 0.000 0.220 91 G C 0.418 175.373 174.900 0.091 0.000 0.990 91 G CA 0.142 45.294 45.100 0.086 0.000 0.646 91 G HN 1.558 nan 8.290 nan 0.000 0.517 92 A N 0.345 123.228 122.820 0.105 0.000 2.498 92 A HA 0.513 4.834 4.320 0.001 0.000 0.239 92 A C 1.176 178.868 177.584 0.179 0.000 1.068 92 A CA 0.906 52.992 52.037 0.082 0.000 0.766 92 A CB 0.276 19.252 19.000 -0.039 0.000 1.003 92 A HN 0.241 nan 8.150 nan 0.000 0.497 93 D N 0.545 121.005 120.400 0.099 0.000 2.249 93 D HA 0.263 4.904 4.640 0.001 0.000 0.205 93 D C 0.684 177.068 176.300 0.140 0.000 0.962 93 D CA 1.714 55.761 54.000 0.079 0.000 0.860 93 D CB 0.301 41.129 40.800 0.047 0.000 0.955 93 D HN 0.710 nan 8.370 nan 0.000 0.505 94 A N 0.169 123.109 122.820 0.200 0.000 2.609 94 A HA 0.661 4.982 4.320 0.001 0.000 0.291 94 A C -1.600 176.076 177.584 0.153 0.000 1.096 94 A CA -0.585 51.626 52.037 0.290 0.000 0.684 94 A CB 1.862 21.064 19.000 0.337 0.000 1.282 94 A HN 0.072 nan 8.150 nan 0.000 0.412 95 I N 0.804 121.479 120.570 0.174 0.000 2.582 95 I HA 0.577 4.748 4.170 0.001 0.000 0.292 95 I C -1.399 174.728 176.117 0.016 0.000 1.066 95 I CA -1.101 60.153 61.300 -0.078 0.000 1.053 95 I CB 1.556 39.422 38.000 -0.225 0.000 1.241 95 I HN 0.616 nan 8.210 nan 0.000 0.421 96 I N 7.343 127.861 120.570 -0.087 0.000 2.342 96 I HA 0.372 4.542 4.170 0.001 0.000 0.291 96 I C -0.727 175.368 176.117 -0.036 0.000 1.010 96 I CA -0.609 60.676 61.300 -0.026 0.000 1.308 96 I CB 1.510 39.450 38.000 -0.099 0.000 1.400 96 I HN 0.191 nan 8.210 nan 0.000 0.488 97 V N 5.509 125.415 119.914 -0.012 0.000 2.604 97 V HA 0.328 4.449 4.120 0.001 0.000 0.305 97 V C -0.019 176.053 176.094 -0.037 0.000 1.043 97 V CA -0.859 61.431 62.300 -0.017 0.000 0.888 97 V CB 1.770 33.597 31.823 0.007 0.000 0.995 97 V HN 0.554 nan 8.190 nan 0.000 0.429 98 H N 2.394 121.450 119.070 -0.023 0.000 2.732 98 H HA 0.226 4.783 4.556 0.001 0.000 0.351 98 H C 1.043 176.288 175.328 -0.138 0.000 1.090 98 H CA 0.863 56.872 56.048 -0.065 0.000 1.431 98 H CB 1.887 31.505 29.762 -0.239 0.000 1.447 98 H HN 0.846 nan 8.280 nan 0.000 0.582 99 G N 2.892 111.763 108.800 0.119 0.000 2.796 99 G HA2 -0.148 3.812 3.960 0.001 0.000 0.210 99 G HA3 -0.148 3.812 3.960 0.001 0.000 0.210 99 G C 1.343 176.243 174.900 0.002 0.000 1.146 99 G CA -0.059 45.074 45.100 0.054 0.000 0.779 99 G HN 0.608 nan 8.290 nan 0.000 0.535 100 F N 2.030 122.051 119.950 0.117 0.000 2.333 100 F HA 0.151 4.678 4.527 0.001 0.000 0.300 100 F C -0.528 175.286 175.800 0.023 0.000 1.083 100 F CA -0.008 58.022 58.000 0.050 0.000 1.395 100 F CB -1.470 37.537 39.000 0.012 0.000 1.056 100 F HN 0.012 nan 8.300 nan 0.000 0.529 101 P HA 0.245 nan 4.420 nan 0.000 0.242 101 P C 0.406 177.658 177.300 -0.080 0.000 1.197 101 P CA 1.229 64.184 63.100 -0.242 0.000 0.765 101 P CB -0.105 31.409 31.700 -0.311 0.000 0.936 102 G N -1.249 107.522 108.800 -0.049 0.000 2.541 102 G HA2 0.069 4.030 3.960 0.001 0.000 0.686 102 G HA3 0.069 4.030 3.960 0.001 0.000 0.686 102 G C 0.711 175.609 174.900 -0.004 0.000 1.286 102 G CA -0.469 44.629 45.100 -0.004 0.000 0.894 102 G HN 0.078 nan 8.290 nan 0.000 0.575 103 A N -0.268 122.559 122.820 0.011 0.000 1.930 103 A HA 0.077 4.397 4.320 0.001 0.000 0.217 103 A C 2.180 179.767 177.584 0.006 0.000 1.175 103 A CA 2.618 54.663 52.037 0.013 0.000 0.627 103 A CB -0.610 18.402 19.000 0.020 0.000 0.815 103 A HN 1.433 nan 8.150 nan 0.000 0.443 104 D N -0.077 120.325 120.400 0.004 0.000 2.144 104 D HA -0.108 4.532 4.640 0.001 0.000 0.199 104 D C 1.826 178.125 176.300 -0.002 0.000 0.984 104 D CA 1.708 55.709 54.000 0.003 0.000 0.834 104 D CB -0.943 39.858 40.800 0.003 0.000 0.955 104 D HN 0.296 nan 8.370 nan 0.000 0.465 105 S N -0.295 115.398 115.700 -0.012 0.000 2.383 105 S HA -0.068 4.403 4.470 0.001 0.000 0.227 105 S C 2.227 176.820 174.600 -0.012 0.000 1.026 105 S CA 0.867 59.055 58.200 -0.019 0.000 0.981 105 S CB -0.232 62.940 63.200 -0.046 0.000 0.818 105 S HN 0.201 nan 8.310 nan 0.000 0.472 106 V N 1.728 121.635 119.914 -0.011 0.000 2.358 106 V HA -0.107 4.013 4.120 0.001 0.000 0.246 106 V C 2.440 178.537 176.094 0.005 0.000 1.047 106 V CA 1.665 63.963 62.300 -0.004 0.000 1.035 106 V CB -0.587 31.235 31.823 -0.002 0.000 0.658 106 V HN 0.379 nan 8.190 nan 0.000 0.452 107 R N 0.425 120.929 120.500 0.007 0.000 2.105 107 R HA -0.175 4.165 4.340 0.001 0.000 0.239 107 R C 2.262 178.572 176.300 0.017 0.000 1.135 107 R CA 1.630 57.736 56.100 0.011 0.000 0.967 107 R CB -0.417 29.889 30.300 0.010 0.000 0.861 107 R HN 0.487 nan 8.270 nan 0.000 0.442 108 A N 0.261 123.092 122.820 0.017 0.000 1.933 108 A HA -0.185 4.135 4.320 0.001 0.000 0.218 108 A C 2.422 180.031 177.584 0.041 0.000 1.175 108 A CA 1.616 53.668 52.037 0.025 0.000 0.628 108 A CB -0.815 18.196 19.000 0.018 0.000 0.814 108 A HN 0.595 nan 8.150 nan 0.000 0.444 109 C N -0.865 118.460 119.300 0.041 0.000 2.446 109 C HA 0.012 4.473 4.460 0.001 0.000 0.277 109 C C 2.599 177.648 174.990 0.098 0.000 1.275 109 C CA 0.819 59.880 59.018 0.071 0.000 1.727 109 C CB -1.509 26.262 27.740 0.052 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.369 122.625 121.223 0.055 0.000 2.083 110 L HA -0.161 4.179 4.340 0.001 0.000 0.209 110 L C 2.353 179.245 176.870 0.038 0.000 1.083 110 L CA 1.339 56.201 54.840 0.037 0.000 0.752 110 L CB -0.733 41.331 42.059 0.008 0.000 0.899 110 L HN 0.419 nan 8.230 nan 0.000 0.433 111 N N -0.279 118.445 118.700 0.040 0.000 2.120 111 N HA -0.137 4.604 4.740 0.001 0.000 0.188 111 N C 1.869 177.410 175.510 0.051 0.000 1.024 111 N CA 1.236 54.306 53.050 0.034 0.000 0.852 111 N CB -0.442 38.063 38.487 0.030 0.000 1.003 111 N HN 0.122 nan 8.380 nan 0.000 0.424 112 V N 1.467 121.438 119.914 0.095 0.000 2.427 112 V HA -0.121 4.000 4.120 0.001 0.000 0.248 112 V C 2.402 178.577 176.094 0.134 0.000 1.051 112 V CA 1.592 63.979 62.300 0.145 0.000 1.048 112 V CB -0.953 31.001 31.823 0.217 0.000 0.666 112 V HN 0.271 nan 8.190 nan 0.000 0.456 113 A N -0.256 122.649 122.820 0.141 0.000 1.933 113 A HA -0.282 4.039 4.320 0.001 0.000 0.218 113 A C 2.300 179.798 177.584 -0.145 0.000 1.175 113 A CA 2.047 54.027 52.037 -0.094 0.000 0.628 113 A CB -0.479 18.520 19.000 -0.002 0.000 0.814 113 A HN 0.632 nan 8.150 nan 0.000 0.444 114 E N -0.313 119.853 120.200 -0.057 0.000 2.072 114 E HA -0.245 4.106 4.350 0.001 0.000 0.191 114 E C 2.026 178.590 176.600 -0.059 0.000 0.985 114 E CA 1.282 57.647 56.400 -0.059 0.000 0.801 114 E CB -0.189 29.493 29.700 -0.030 0.000 0.750 114 E HN 0.760 nan 8.360 nan 0.000 0.452 115 E N -0.254 119.926 120.200 -0.033 0.000 2.153 115 E HA -0.173 4.177 4.350 0.001 0.000 0.194 115 E C 1.633 178.205 176.600 -0.047 0.000 0.988 115 E CA 1.165 57.551 56.400 -0.022 0.000 0.811 115 E CB 0.061 29.768 29.700 0.011 0.000 0.746 115 E HN 0.343 nan 8.360 nan 0.000 0.466 116 M N -0.953 118.589 119.600 -0.096 0.000 2.333 116 M HA 0.223 4.703 4.480 0.001 0.000 0.257 116 M C 0.817 176.988 176.300 -0.214 0.000 1.078 116 M CA 0.495 55.711 55.300 -0.140 0.000 1.005 116 M CB 1.431 33.950 32.600 -0.134 0.000 1.444 116 M HN 0.223 nan 8.290 nan 0.000 0.496 117 G N 2.284 110.963 108.800 -0.203 0.000 2.246 117 G HA2 -0.207 3.754 3.960 0.001 0.000 0.273 117 G HA3 -0.207 3.754 3.960 0.001 0.000 0.273 117 G C -0.144 174.597 174.900 -0.265 0.000 1.055 117 G CA 0.010 44.999 45.100 -0.186 0.000 0.851 117 G HN 0.341 nan 8.290 nan 0.000 0.500 118 R N -0.530 119.718 120.500 -0.421 0.000 3.029 118 R HA 0.779 5.120 4.340 0.001 0.000 0.239 118 R C 0.075 176.195 176.300 -0.300 0.000 1.351 118 R CA -0.781 55.008 56.100 -0.519 0.000 1.052 118 R CB 0.666 30.146 30.300 -1.366 0.000 1.354 118 R HN 0.458 nan 8.270 nan 0.000 0.499 119 E N 0.022 120.140 120.200 -0.136 0.000 2.288 119 E HA 0.484 4.835 4.350 0.001 0.000 0.268 119 E C -1.006 175.691 176.600 0.162 0.000 0.885 119 E CA -0.964 55.435 56.400 -0.001 0.000 0.767 119 E CB 2.861 32.565 29.700 0.007 0.000 1.220 119 E HN 0.026 nan 8.360 nan 0.000 0.427 120 V N 2.673 122.627 119.914 0.067 0.000 2.459 120 V HA 0.371 4.492 4.120 0.001 0.000 0.295 120 V C -1.032 175.045 176.094 -0.027 0.000 1.029 120 V CA -0.580 61.782 62.300 0.103 0.000 0.874 120 V CB 0.726 32.574 31.823 0.040 0.000 0.985 120 V HN 0.512 nan 8.190 nan 0.000 0.438 121 F N 4.688 124.610 119.950 -0.047 0.000 2.427 121 F HA 0.559 5.087 4.527 0.001 0.000 0.346 121 F C -0.121 175.608 175.800 -0.118 0.000 1.120 121 F CA -0.672 57.278 58.000 -0.082 0.000 1.033 121 F CB 1.707 40.692 39.000 -0.025 0.000 1.126 121 F HN 0.287 nan 8.300 nan 0.000 0.462 122 L N 5.689 126.849 121.223 -0.106 0.000 2.264 122 L HA 0.482 4.823 4.340 0.001 0.000 0.289 122 L C -0.979 175.938 176.870 0.079 0.000 1.044 122 L CA -0.649 54.157 54.840 -0.056 0.000 0.807 122 L CB 0.767 42.725 42.059 -0.168 0.000 1.192 122 L HN 0.513 nan 8.230 nan 0.000 0.425 123 L N 5.076 126.347 121.223 0.080 0.000 2.315 123 L HA 0.355 4.695 4.340 0.001 0.000 0.283 123 L C 1.139 178.124 176.870 0.191 0.000 1.089 123 L CA 0.856 55.760 54.840 0.107 0.000 0.833 123 L CB 0.859 42.898 42.059 -0.033 0.000 1.170 123 L HN 0.915 nan 8.230 nan 0.000 0.442 124 T N 0.863 115.541 114.554 0.208 0.000 3.021 124 T HA 0.198 4.548 4.350 0.001 0.000 0.245 124 T C 0.503 175.317 174.700 0.191 0.000 1.028 124 T CA 0.205 62.430 62.100 0.208 0.000 1.139 124 T CB 0.012 68.992 68.868 0.187 0.000 0.884 124 T HN 0.582 nan 8.240 nan 0.000 0.457 125 E N -0.035 120.262 120.200 0.162 0.000 2.290 125 E HA 0.515 4.865 4.350 0.001 0.000 0.274 125 E C -1.237 175.451 176.600 0.146 0.000 0.889 125 E CA -0.704 55.778 56.400 0.138 0.000 0.760 125 E CB 1.933 31.677 29.700 0.074 0.000 1.206 125 E HN 0.255 nan 8.360 nan 0.000 0.419 126 M N 1.665 121.371 119.600 0.177 0.000 2.283 126 M HA 0.177 4.658 4.480 0.001 0.000 0.314 126 M C 1.221 177.615 176.300 0.157 0.000 1.153 126 M CA -0.126 55.310 55.300 0.226 0.000 1.084 126 M CB 1.339 34.186 32.600 0.411 0.000 1.468 126 M HN 0.680 nan 8.290 nan 0.000 0.474 127 S N -1.265 114.558 115.700 0.205 0.000 2.524 127 S HA 0.017 4.487 4.470 0.001 0.000 0.216 127 S C 0.575 175.244 174.600 0.115 0.000 0.987 127 S CA -0.217 58.057 58.200 0.124 0.000 0.909 127 S CB -0.435 62.828 63.200 0.105 0.000 0.781 127 S HN 0.773 nan 8.310 nan 0.000 0.521 128 H N 0.992 120.081 119.070 0.032 0.000 2.546 128 H HA 0.435 4.992 4.556 0.001 0.000 0.365 128 H C -2.342 172.991 175.328 0.009 0.000 1.220 128 H CA -1.832 54.229 56.048 0.022 0.000 1.386 128 H CB -0.416 29.365 29.762 0.032 0.000 1.510 128 H HN -0.106 nan 8.280 nan 0.000 0.591 129 P HA -0.102 nan 4.420 nan 0.000 0.216 129 P C 1.727 178.868 177.300 -0.265 0.000 1.153 129 P CA 2.370 65.382 63.100 -0.148 0.000 0.858 129 P CB -0.412 31.261 31.700 -0.045 0.000 0.789 130 G N -0.122 108.506 108.800 -0.287 0.000 2.501 130 G HA2 -0.229 3.731 3.960 0.001 0.000 0.220 130 G HA3 -0.229 3.731 3.960 0.001 0.000 0.220 130 G C 1.553 176.234 174.900 -0.365 0.000 1.114 130 G CA 0.727 45.693 45.100 -0.223 0.000 0.757 130 G HN 0.347 nan 8.290 nan 0.000 0.559 131 A N 0.733 123.113 122.820 -0.733 0.000 2.070 131 A HA 0.012 4.332 4.320 0.001 0.000 0.220 131 A C 2.071 179.531 177.584 -0.206 0.000 1.159 131 A CA 1.558 53.374 52.037 -0.368 0.000 0.656 131 A CB -0.242 18.566 19.000 -0.321 0.000 0.800 131 A HN 0.494 nan 8.150 nan 0.000 0.453 132 E N -0.667 119.397 120.200 -0.227 0.000 2.274 132 E HA -0.089 4.261 4.350 0.001 0.000 0.194 132 E C 1.843 178.303 176.600 -0.234 0.000 0.996 132 E CA 0.772 57.064 56.400 -0.179 0.000 0.840 132 E CB -0.215 29.390 29.700 -0.158 0.000 0.772 132 E HN 0.695 nan 8.360 nan 0.000 0.491 133 M N -0.678 118.720 119.600 -0.337 0.000 2.099 133 M HA -0.096 4.385 4.480 0.001 0.000 0.262 133 M C 1.199 176.999 176.300 -0.834 0.000 1.067 133 M CA 1.838 56.745 55.300 -0.654 0.000 1.124 133 M CB 0.025 32.108 32.600 -0.862 0.000 1.353 133 M HN 0.129 nan 8.290 nan 0.000 0.410 134 F N -2.083 117.816 119.950 -0.086 0.000 2.671 134 F HA 0.244 4.771 4.527 0.001 0.000 0.303 134 F C 1.817 177.569 175.800 -0.081 0.000 0.935 134 F CA -0.315 57.631 58.000 -0.090 0.000 1.136 134 F CB 0.021 38.940 39.000 -0.134 0.000 0.929 134 F HN -0.126 nan 8.300 nan 0.000 0.659 135 I N 0.660 121.281 120.570 0.085 0.000 2.252 135 I HA -0.260 3.911 4.170 0.001 0.000 0.245 135 I C 2.565 178.719 176.117 0.062 0.000 1.102 135 I CA 1.481 62.823 61.300 0.071 0.000 1.385 135 I CB -0.384 37.665 38.000 0.083 0.000 1.064 135 I HN 0.235 nan 8.210 nan 0.000 0.414 136 Q N 1.176 120.984 119.800 0.013 0.000 2.096 136 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 136 Q C 2.182 178.188 176.000 0.011 0.000 0.982 136 Q CA 2.005 57.808 55.803 0.001 0.000 0.850 136 Q CB -0.325 28.389 28.738 -0.041 0.000 0.901 136 Q HN 0.554 nan 8.270 nan 0.000 0.422 137 G N -0.546 108.260 108.800 0.011 0.000 2.509 137 G HA2 -0.089 3.871 3.960 0.001 0.000 0.218 137 G HA3 -0.089 3.871 3.960 0.001 0.000 0.218 137 G C 1.129 176.055 174.900 0.043 0.000 1.124 137 G CA 0.658 45.770 45.100 0.020 0.000 0.776 137 G HN 0.461 nan 8.290 nan 0.000 0.547 138 A N 0.014 122.874 122.820 0.067 0.000 2.343 138 A HA 0.705 5.026 4.320 0.001 0.000 0.223 138 A C 2.438 180.075 177.584 0.089 0.000 1.214 138 A CA 1.174 53.261 52.037 0.084 0.000 0.900 138 A CB -0.074 18.995 19.000 0.116 0.000 0.942 138 A HN 0.459 nan 8.150 nan 0.000 0.507 139 A N 0.913 123.781 122.820 0.079 0.000 1.883 139 A HA -0.217 4.104 4.320 0.001 0.000 0.217 139 A C 1.687 179.308 177.584 0.062 0.000 1.186 139 A CA 2.096 54.183 52.037 0.083 0.000 0.624 139 A CB -0.527 18.512 19.000 0.065 0.000 0.822 139 A HN 0.398 nan 8.150 nan 0.000 0.444 140 D N -0.858 119.563 120.400 0.035 0.000 2.117 140 D HA -0.142 4.499 4.640 0.001 0.000 0.197 140 D C 1.914 178.234 176.300 0.032 0.000 0.987 140 D CA 1.496 55.507 54.000 0.018 0.000 0.829 140 D CB -0.330 40.472 40.800 0.003 0.000 0.961 140 D HN 0.726 nan 8.370 nan 0.000 0.460 141 E N -0.003 120.224 120.200 0.045 0.000 2.106 141 E HA -0.104 4.246 4.350 0.001 0.000 0.192 141 E C 2.182 178.825 176.600 0.072 0.000 0.984 141 E CA 0.423 56.854 56.400 0.052 0.000 0.806 141 E CB -0.011 29.720 29.700 0.052 0.000 0.750 141 E HN 0.247 nan 8.360 nan 0.000 0.458 142 I N 0.767 121.394 120.570 0.094 0.000 2.252 142 I HA -0.240 3.930 4.170 0.001 0.000 0.245 142 I C 2.512 178.711 176.117 0.137 0.000 1.102 142 I CA 0.949 62.322 61.300 0.122 0.000 1.385 142 I CB -0.266 37.828 38.000 0.157 0.000 1.064 142 I HN 0.168 nan 8.210 nan 0.000 0.414 143 A N 0.818 123.708 122.820 0.117 0.000 1.898 143 A HA -0.183 4.137 4.320 0.001 0.000 0.216 143 A C 2.387 180.024 177.584 0.089 0.000 1.181 143 A CA 1.337 53.441 52.037 0.111 0.000 0.620 143 A CB -0.513 18.482 19.000 -0.009 0.000 0.819 143 A HN 0.297 nan 8.150 nan 0.000 0.442 144 R N -1.226 119.306 120.500 0.054 0.000 2.096 144 R HA -0.099 4.242 4.340 0.001 0.000 0.235 144 R C 2.333 178.675 176.300 0.070 0.000 1.127 144 R CA 1.555 57.681 56.100 0.044 0.000 0.968 144 R CB -0.419 29.899 30.300 0.029 0.000 0.861 144 R HN 0.705 nan 8.270 nan 0.000 0.440 145 M N 0.219 119.868 119.600 0.081 0.000 2.117 145 M HA -0.116 4.365 4.480 0.001 0.000 0.262 145 M C 2.064 178.422 176.300 0.097 0.000 1.065 145 M CA 2.184 57.531 55.300 0.077 0.000 1.114 145 M CB -0.390 32.254 32.600 0.074 0.000 1.361 145 M HN 0.240 nan 8.290 nan 0.000 0.408 146 G N -0.195 108.699 108.800 0.155 0.000 2.446 146 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 146 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 146 G C 1.335 176.357 174.900 0.204 0.000 1.168 146 G CA 1.155 46.371 45.100 0.194 0.000 0.771 146 G HN 0.414 nan 8.290 nan 0.000 0.551 147 V N 1.454 121.495 119.914 0.211 0.000 2.287 147 V HA -0.170 3.950 4.120 0.001 0.000 0.248 147 V C 2.547 178.693 176.094 0.087 0.000 1.053 147 V CA 2.207 64.595 62.300 0.147 0.000 1.027 147 V CB -0.431 31.436 31.823 0.074 0.000 0.646 147 V HN 0.289 nan 8.190 nan 0.000 0.447 148 D N -0.008 120.433 120.400 0.068 0.000 2.218 148 D HA -0.092 4.549 4.640 0.001 0.000 0.204 148 D C 1.883 178.207 176.300 0.039 0.000 0.976 148 D CA 1.100 55.128 54.000 0.046 0.000 0.853 148 D CB -0.108 40.716 40.800 0.040 0.000 0.939 148 D HN 0.370 nan 8.370 nan 0.000 0.481 149 L N -0.760 120.489 121.223 0.044 0.000 2.591 149 L HA 0.172 4.513 4.340 0.001 0.000 0.228 149 L C 1.466 178.347 176.870 0.018 0.000 1.133 149 L CA 0.381 55.237 54.840 0.026 0.000 0.880 149 L CB 0.047 42.118 42.059 0.021 0.000 1.033 149 L HN 0.109 nan 8.230 nan 0.000 0.450 150 G N 0.009 108.828 108.800 0.031 0.000 2.141 150 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 150 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 150 G C 0.276 175.176 174.900 0.001 0.000 0.982 150 G CA -0.005 45.107 45.100 0.020 0.000 0.662 150 G HN 0.081 nan 8.290 nan 0.000 0.527 151 V N 0.968 120.875 119.914 -0.011 0.000 2.673 151 V HA 0.288 4.408 4.120 0.001 0.000 0.303 151 V C 1.234 177.279 176.094 -0.083 0.000 1.046 151 V CA 0.706 62.925 62.300 -0.136 0.000 1.126 151 V CB 1.429 33.077 31.823 -0.292 0.000 0.934 151 V HN 0.253 nan 8.190 nan 0.000 0.487 152 K N 2.567 122.869 120.400 -0.163 0.000 2.402 152 K HA 0.304 4.625 4.320 0.001 0.000 0.204 152 K C -0.133 176.426 176.600 -0.069 0.000 1.056 152 K CA 0.006 56.284 56.287 -0.015 0.000 1.069 152 K CB 0.447 32.930 32.500 -0.029 0.000 0.888 152 K HN 0.594 nan 8.250 nan 0.000 0.546 153 N N 0.527 118.963 118.700 -0.440 0.000 2.295 153 N HA 0.319 5.059 4.740 0.001 0.000 0.293 153 N C -1.219 173.912 175.510 -0.631 0.000 1.040 153 N CA -0.362 52.349 53.050 -0.565 0.000 0.840 153 N CB 1.628 39.265 38.487 -1.416 0.000 1.468 153 N HN -0.141 nan 8.380 nan 0.000 0.478 154 Y N -0.456 119.819 120.300 -0.042 0.000 2.581 154 Y HA 0.551 5.102 4.550 0.001 0.000 0.345 154 Y C -0.180 175.827 175.900 0.178 0.000 1.036 154 Y CA -0.890 57.259 58.100 0.082 0.000 1.042 154 Y CB 1.795 40.276 38.460 0.035 0.000 1.289 154 Y HN 0.083 nan 8.280 nan 0.000 0.471 155 V N 1.250 121.343 119.914 0.298 0.000 2.588 155 V HA 0.924 5.044 4.120 0.001 0.000 0.304 155 V C -0.110 176.075 176.094 0.151 0.000 1.042 155 V CA -0.588 61.827 62.300 0.190 0.000 0.877 155 V CB 1.466 33.369 31.823 0.133 0.000 0.996 155 V HN 0.939 nan 8.190 nan 0.000 0.425 156 G N 3.893 112.755 108.800 0.103 0.000 2.642 156 G HA2 0.782 4.743 3.960 0.001 0.000 0.293 156 G HA3 0.782 4.743 3.960 0.001 0.000 0.293 156 G C -3.274 171.661 174.900 0.060 0.000 1.341 156 G CA -1.570 43.576 45.100 0.078 0.000 0.916 156 G HN 0.492 nan 8.290 nan 0.000 0.474 157 P HA 0.161 nan 4.420 nan 0.000 0.287 157 P C 0.713 178.035 177.300 0.037 0.000 1.294 157 P CA -0.010 63.117 63.100 0.045 0.000 0.776 157 P CB 2.010 33.734 31.700 0.040 0.000 0.889 158 S N 3.258 118.983 115.700 0.042 0.000 2.399 158 S HA -0.115 4.355 4.470 0.001 0.000 0.231 158 S C 1.674 176.296 174.600 0.037 0.000 1.022 158 S CA 2.096 60.322 58.200 0.044 0.000 0.983 158 S CB -1.023 62.197 63.200 0.035 0.000 0.803 158 S HN 0.623 nan 8.310 nan 0.000 0.480 159 T N -0.552 114.019 114.554 0.028 0.000 3.051 159 T HA 0.109 4.459 4.350 0.001 0.000 0.269 159 T C 0.796 175.501 174.700 0.008 0.000 1.127 159 T CA 0.371 62.482 62.100 0.018 0.000 1.107 159 T CB -0.285 68.594 68.868 0.018 0.000 0.898 159 T HN 0.354 nan 8.240 nan 0.000 0.517 160 R N 1.058 121.560 120.500 0.003 0.000 2.639 160 R HA 0.274 4.615 4.340 0.001 0.000 0.273 160 R C -2.591 173.690 176.300 -0.032 0.000 1.732 160 R CA -1.699 54.390 56.100 -0.017 0.000 1.586 160 R CB 1.432 31.713 30.300 -0.031 0.000 1.263 160 R HN 0.150 nan 8.270 nan 0.000 0.615 161 P HA -0.228 nan 4.420 nan 0.000 0.220 161 P C 1.264 178.425 177.300 -0.232 0.000 1.148 161 P CA 1.036 64.126 63.100 -0.017 0.000 0.803 161 P CB 0.344 32.138 31.700 0.155 0.000 0.782 162 E N 0.062 120.167 120.200 -0.157 0.000 2.152 162 E HA -0.166 4.185 4.350 0.001 0.000 0.192 162 E C 1.669 178.134 176.600 -0.226 0.000 0.983 162 E CA 1.112 57.390 56.400 -0.203 0.000 0.818 162 E CB -0.595 29.043 29.700 -0.105 0.000 0.758 162 E HN 0.152 nan 8.360 nan 0.000 0.467 163 R N 0.257 120.659 120.500 -0.164 0.000 2.093 163 R HA 0.063 4.404 4.340 0.001 0.000 0.224 163 R C 2.444 178.641 176.300 -0.172 0.000 1.101 163 R CA 0.476 56.496 56.100 -0.133 0.000 0.979 163 R CB -0.956 29.299 30.300 -0.075 0.000 0.877 163 R HN 0.222 nan 8.270 nan 0.000 0.441 164 L N 0.992 122.091 121.223 -0.207 0.000 2.083 164 L HA -0.089 4.251 4.340 0.001 0.000 0.209 164 L C 2.416 179.052 176.870 -0.390 0.000 1.083 164 L CA 1.659 56.378 54.840 -0.202 0.000 0.752 164 L CB -0.735 41.267 42.059 -0.094 0.000 0.899 164 L HN 0.100 nan 8.230 nan 0.000 0.433 165 S N -0.916 114.308 115.700 -0.793 0.000 2.356 165 S HA -0.242 4.229 4.470 0.001 0.000 0.223 165 S C 2.281 176.676 174.600 -0.342 0.000 1.032 165 S CA 1.320 58.990 58.200 -0.883 0.000 1.005 165 S CB -0.287 62.285 63.200 -1.045 0.000 0.867 165 S HN 0.455 nan 8.310 nan 0.000 0.449 166 R N 0.998 121.341 120.500 -0.262 0.000 2.081 166 R HA 0.010 4.350 4.340 0.001 0.000 0.235 166 R C 2.174 178.398 176.300 -0.126 0.000 1.131 166 R CA 1.762 57.772 56.100 -0.151 0.000 0.960 166 R CB -1.294 28.935 30.300 -0.119 0.000 0.856 166 R HN 0.491 nan 8.270 nan 0.000 0.436 167 L N 0.572 121.715 121.223 -0.133 0.000 2.017 167 L HA -0.047 4.294 4.340 0.001 0.000 0.208 167 L C 2.291 179.074 176.870 -0.145 0.000 1.073 167 L CA 2.094 56.860 54.840 -0.123 0.000 0.745 167 L CB -0.766 41.238 42.059 -0.092 0.000 0.894 167 L HN 0.181 nan 8.230 nan 0.000 0.432 168 R N 0.294 120.727 120.500 -0.112 0.000 2.105 168 R HA -0.213 4.128 4.340 0.001 0.000 0.239 168 R C 2.257 178.518 176.300 -0.065 0.000 1.135 168 R CA 2.019 58.080 56.100 -0.065 0.000 0.967 168 R CB -0.699 29.625 30.300 0.040 0.000 0.861 168 R HN 0.667 nan 8.270 nan 0.000 0.442 169 E N -0.296 119.863 120.200 -0.069 0.000 2.077 169 E HA -0.166 4.185 4.350 0.001 0.000 0.193 169 E C 1.851 178.412 176.600 -0.064 0.000 0.989 169 E CA 1.653 58.022 56.400 -0.051 0.000 0.800 169 E CB -0.118 29.551 29.700 -0.052 0.000 0.746 169 E HN 0.474 nan 8.360 nan 0.000 0.452 170 I N 1.306 121.821 120.570 -0.092 0.000 2.233 170 I HA -0.215 3.955 4.170 0.001 0.000 0.243 170 I C 2.516 178.553 176.117 -0.133 0.000 1.093 170 I CA 0.932 62.173 61.300 -0.097 0.000 1.380 170 I CB -0.268 37.672 38.000 -0.101 0.000 1.067 170 I HN 0.293 nan 8.210 nan 0.000 0.413 171 I N -1.079 119.355 120.570 -0.225 0.000 3.251 171 I HA 0.318 4.489 4.170 0.001 0.000 0.277 171 I C 1.059 177.099 176.117 -0.129 0.000 1.268 171 I CA 0.393 61.517 61.300 -0.293 0.000 1.449 171 I CB -0.807 36.779 38.000 -0.691 0.000 1.083 171 I HN 0.238 nan 8.210 nan 0.000 0.464 172 G N 1.606 110.358 108.800 -0.080 0.000 2.746 172 G HA2 -0.200 3.761 3.960 0.001 0.000 0.685 172 G HA3 -0.200 3.761 3.960 0.001 0.000 0.685 172 G C 0.023 174.922 174.900 -0.001 0.000 1.350 172 G CA -0.047 45.037 45.100 -0.025 0.000 0.837 172 G HN 0.265 nan 8.290 nan 0.000 0.564 173 Q N -0.246 119.566 119.800 0.019 0.000 2.297 173 Q HA -0.005 4.336 4.340 0.001 0.000 0.204 173 Q C 1.804 177.836 176.000 0.055 0.000 0.962 173 Q CA 1.732 57.558 55.803 0.037 0.000 0.879 173 Q CB 0.019 28.777 28.738 0.035 0.000 0.947 173 Q HN 0.699 nan 8.270 nan 0.000 0.462 174 D N 0.212 120.643 120.400 0.052 0.000 2.323 174 D HA 0.021 4.662 4.640 0.001 0.000 0.209 174 D C 0.265 176.626 176.300 0.101 0.000 0.973 174 D CA 0.220 54.260 54.000 0.067 0.000 0.874 174 D CB 0.280 41.109 40.800 0.048 0.000 0.930 174 D HN -0.045 nan 8.370 nan 0.000 0.521 175 S N 0.425 116.190 115.700 0.108 0.000 2.585 175 S HA 0.171 4.641 4.470 0.001 0.000 0.273 175 S C -0.193 174.549 174.600 0.238 0.000 1.339 175 S CA -0.522 57.785 58.200 0.179 0.000 1.028 175 S CB 0.729 64.034 63.200 0.175 0.000 0.906 175 S HN 0.071 nan 8.310 nan 0.000 0.528 176 F N 3.109 123.113 119.950 0.091 0.000 2.410 176 F HA 0.604 5.131 4.527 0.001 0.000 0.349 176 F C -0.691 175.209 175.800 0.168 0.000 1.117 176 F CA -1.110 56.945 58.000 0.092 0.000 1.104 176 F CB 0.679 39.699 39.000 0.034 0.000 1.122 176 F HN 0.325 nan 8.300 nan 0.000 0.483 177 L N 8.857 129.906 121.223 -0.291 0.000 2.376 177 L HA 0.611 4.951 4.340 0.001 0.000 0.275 177 L C -1.082 175.600 176.870 -0.313 0.000 0.987 177 L CA -0.722 54.031 54.840 -0.145 0.000 0.828 177 L CB 1.334 43.378 42.059 -0.025 0.000 1.249 177 L HN 0.582 nan 8.230 nan 0.000 0.409 178 I N 0.935 121.426 120.570 -0.133 0.000 2.693 178 I HA 0.827 4.997 4.170 0.001 0.000 0.303 178 I C -0.650 175.456 176.117 -0.019 0.000 1.025 178 I CA -0.553 60.673 61.300 -0.123 0.000 1.086 178 I CB 2.185 40.128 38.000 -0.095 0.000 1.268 178 I HN 0.621 nan 8.210 nan 0.000 0.440 179 S N 5.598 121.286 115.700 -0.020 0.000 2.736 179 S HA 0.646 5.116 4.470 0.001 0.000 0.285 179 S C -2.837 171.770 174.600 0.011 0.000 1.163 179 S CA -1.052 57.155 58.200 0.012 0.000 1.025 179 S CB 1.774 64.989 63.200 0.026 0.000 1.030 179 S HN 0.664 nan 8.310 nan 0.000 0.486 180 P HA 0.614 nan 4.420 nan 0.000 0.285 180 P C 0.451 177.769 177.300 0.030 0.000 1.285 180 P CA 0.001 63.112 63.100 0.019 0.000 0.854 180 P CB 1.294 33.005 31.700 0.020 0.000 1.180 181 G N -1.227 107.589 108.800 0.026 0.000 2.154 181 G HA2 -0.135 3.826 3.960 0.001 0.000 0.186 181 G HA3 -0.135 3.826 3.960 0.001 0.000 0.186 181 G C -0.333 174.576 174.900 0.015 0.000 1.000 181 G CA -0.255 44.862 45.100 0.028 0.000 0.664 181 G HN 0.473 nan 8.290 nan 0.000 0.513 182 V N 0.777 120.695 119.914 0.006 0.000 2.461 182 V HA 0.677 4.797 4.120 0.001 0.000 0.275 182 V C 1.557 177.640 176.094 -0.018 0.000 1.047 182 V CA 1.227 63.525 62.300 -0.003 0.000 0.955 182 V CB 0.535 32.355 31.823 -0.005 0.000 0.988 182 V HN 1.954 nan 8.190 nan 0.000 0.471 183 G N 4.938 113.726 108.800 -0.020 0.000 3.226 183 G HA2 -0.212 3.748 3.960 0.001 0.000 0.270 183 G HA3 -0.212 3.748 3.960 0.001 0.000 0.270 183 G C 1.165 176.045 174.900 -0.034 0.000 1.592 183 G CA 0.358 45.438 45.100 -0.034 0.000 1.055 183 G HN 1.334 nan 8.290 nan 0.000 0.582 184 A N -0.103 122.688 122.820 -0.048 0.000 1.917 184 A HA -0.070 4.251 4.320 0.001 0.000 0.219 184 A C 2.228 179.800 177.584 -0.019 0.000 1.182 184 A CA 2.652 54.662 52.037 -0.044 0.000 0.633 184 A CB -0.603 18.358 19.000 -0.066 0.000 0.819 184 A HN 0.786 nan 8.150 nan 0.000 0.448 185 Q N -2.159 117.637 119.800 -0.007 0.000 2.451 185 Q HA 0.258 4.599 4.340 0.001 0.000 0.206 185 Q C 1.244 177.249 176.000 0.008 0.000 0.947 185 Q CA 0.468 56.277 55.803 0.010 0.000 0.937 185 Q CB 0.164 28.918 28.738 0.027 0.000 1.025 185 Q HN 0.915 nan 8.270 nan 0.000 0.511 186 G N -0.017 108.783 108.800 0.000 0.000 2.231 186 G HA2 -0.199 3.762 3.960 0.001 0.000 0.206 186 G HA3 -0.199 3.762 3.960 0.001 0.000 0.206 186 G C 0.405 175.307 174.900 0.003 0.000 0.996 186 G CA -0.498 44.603 45.100 0.000 0.000 0.645 186 G HN 0.510 nan 8.290 nan 0.000 0.498 187 G N 0.095 108.899 108.800 0.007 0.000 2.544 187 G HA2 0.442 4.402 3.960 0.001 0.000 0.242 187 G HA3 0.442 4.402 3.960 0.001 0.000 0.242 187 G C -0.502 174.402 174.900 0.007 0.000 1.247 187 G CA 0.715 45.822 45.100 0.012 0.000 0.840 187 G HN 0.430 nan 8.290 nan 0.000 0.578 188 D N 1.319 121.726 120.400 0.012 0.000 2.193 188 D HA 0.420 5.061 4.640 0.001 0.000 0.244 188 D C -1.380 174.922 176.300 0.004 0.000 1.064 188 D CA -1.827 52.175 54.000 0.005 0.000 0.845 188 D CB 2.240 43.045 40.800 0.007 0.000 1.148 188 D HN 0.024 nan 8.370 nan 0.000 0.464 189 P HA -0.051 nan 4.420 nan 0.000 0.213 189 P C 1.319 178.611 177.300 -0.013 0.000 1.170 189 P CA 1.267 64.362 63.100 -0.010 0.000 0.898 189 P CB 0.100 31.789 31.700 -0.017 0.000 0.787 190 G N -0.046 108.742 108.800 -0.020 0.000 2.421 190 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 190 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 190 G C 1.544 176.417 174.900 -0.046 0.000 1.171 190 G CA 0.629 45.709 45.100 -0.033 0.000 0.775 190 G HN 0.193 nan 8.290 nan 0.000 0.543 191 E N 0.402 120.588 120.200 -0.022 0.000 2.110 191 E HA -0.090 4.260 4.350 0.001 0.000 0.193 191 E C 2.776 179.384 176.600 0.012 0.000 0.988 191 E CA 1.351 57.744 56.400 -0.011 0.000 0.804 191 E CB -0.639 29.084 29.700 0.039 0.000 0.745 191 E HN 0.345 nan 8.360 nan 0.000 0.458 192 T N 1.655 116.233 114.554 0.038 0.000 2.821 192 T HA -0.053 4.297 4.350 0.001 0.000 0.267 192 T C 1.946 176.666 174.700 0.033 0.000 1.046 192 T CA 0.609 62.759 62.100 0.082 0.000 1.139 192 T CB -0.109 68.791 68.868 0.054 0.000 0.871 192 T HN 0.106 nan 8.240 nan 0.000 0.454 193 L N 0.541 121.743 121.223 -0.034 0.000 2.622 193 L HA 0.094 4.434 4.340 0.001 0.000 0.233 193 L C 2.516 179.290 176.870 -0.160 0.000 1.156 193 L CA 0.510 55.312 54.840 -0.064 0.000 0.866 193 L CB -0.350 41.682 42.059 -0.045 0.000 0.980 193 L HN 0.161 nan 8.230 nan 0.000 0.448 194 R N -0.669 119.639 120.500 -0.320 0.000 2.148 194 R HA -0.068 4.273 4.340 0.001 0.000 0.227 194 R C 1.435 177.261 176.300 -0.789 0.000 1.103 194 R CA 1.348 57.068 56.100 -0.633 0.000 0.983 194 R CB 0.013 29.703 30.300 -1.017 0.000 0.874 194 R HN 0.318 nan 8.270 nan 0.000 0.451 195 F N -0.964 118.977 119.950 -0.015 0.000 2.619 195 F HA 0.364 4.892 4.527 0.001 0.000 0.281 195 F C 0.953 176.734 175.800 -0.031 0.000 1.065 195 F CA -0.603 57.385 58.000 -0.020 0.000 1.304 195 F CB 0.193 39.180 39.000 -0.022 0.000 1.059 195 F HN -0.140 nan 8.300 nan 0.000 0.648 196 A N 0.486 123.375 122.820 0.115 0.000 2.293 196 A HA 0.280 4.601 4.320 0.001 0.000 0.302 196 A C 0.599 178.163 177.584 -0.033 0.000 1.119 196 A CA -0.389 51.661 52.037 0.022 0.000 0.823 196 A CB 0.292 19.299 19.000 0.010 0.000 1.097 196 A HN 0.214 nan 8.150 nan 0.000 0.491 197 D N 0.223 120.556 120.400 -0.112 0.000 2.194 197 D HA 0.225 4.865 4.640 0.001 0.000 0.204 197 D C 0.655 176.928 176.300 -0.045 0.000 0.964 197 D CA 1.762 55.719 54.000 -0.072 0.000 0.846 197 D CB 0.279 41.014 40.800 -0.109 0.000 0.962 197 D HN 0.667 nan 8.370 nan 0.000 0.490 198 A N 0.532 123.278 122.820 -0.124 0.000 2.572 198 A HA 0.600 4.920 4.320 0.001 0.000 0.295 198 A C -0.886 176.674 177.584 -0.039 0.000 1.072 198 A CA -0.808 51.209 52.037 -0.032 0.000 0.691 198 A CB 1.287 20.310 19.000 0.039 0.000 1.291 198 A HN 0.104 nan 8.150 nan 0.000 0.404 199 I N -0.767 119.800 120.570 -0.006 0.000 2.460 199 I HA 0.732 4.902 4.170 0.001 0.000 0.298 199 I C -0.820 175.297 176.117 -0.001 0.000 0.989 199 I CA -0.799 60.499 61.300 -0.004 0.000 1.173 199 I CB 1.525 39.525 38.000 0.001 0.000 1.338 199 I HN 0.466 nan 8.210 nan 0.000 0.456 200 I N 5.543 126.110 120.570 -0.005 0.000 2.359 200 I HA 0.465 4.636 4.170 0.001 0.000 0.294 200 I C -0.657 175.462 176.117 0.003 0.000 0.987 200 I CA -0.799 60.499 61.300 -0.003 0.000 1.225 200 I CB 1.881 39.872 38.000 -0.015 0.000 1.366 200 I HN 0.357 nan 8.210 nan 0.000 0.466 201 V N 5.566 125.486 119.914 0.010 0.000 2.623 201 V HA 0.536 4.657 4.120 0.001 0.000 0.304 201 V C 0.448 176.556 176.094 0.023 0.000 1.054 201 V CA -0.328 61.972 62.300 0.000 0.000 0.882 201 V CB 1.391 33.206 31.823 -0.014 0.000 1.002 201 V HN 0.962 nan 8.190 nan 0.000 0.424 202 G N 3.139 111.938 108.800 -0.002 0.000 2.529 202 G HA2 0.124 4.085 3.960 0.001 0.000 0.220 202 G HA3 0.124 4.085 3.960 0.001 0.000 0.220 202 G C 1.069 175.707 174.900 -0.438 0.000 1.976 202 G CA -0.125 44.996 45.100 0.037 0.000 0.789 202 G HN 0.544 nan 8.290 nan 0.000 0.695 203 R N 0.591 120.661 120.500 -0.718 0.000 2.117 203 R HA -0.070 4.270 4.340 0.001 0.000 0.243 203 R C 2.846 178.861 176.300 -0.475 0.000 1.143 203 R CA 1.610 57.155 56.100 -0.925 0.000 0.968 203 R CB -0.399 29.603 30.300 -0.497 0.000 0.863 203 R HN 0.296 nan 8.270 nan 0.000 0.444 204 S N 0.364 115.905 115.700 -0.265 0.000 2.419 204 S HA -0.102 4.368 4.470 0.001 0.000 0.235 204 S C 1.798 176.317 174.600 -0.135 0.000 1.019 204 S CA 1.073 59.178 58.200 -0.157 0.000 0.982 204 S CB -0.072 63.067 63.200 -0.103 0.000 0.789 204 S HN 0.254 nan 8.310 nan 0.000 0.490 205 I N -0.200 120.286 120.570 -0.140 0.000 2.685 205 I HA -0.023 4.147 4.170 0.001 0.000 0.251 205 I C 2.122 178.233 176.117 -0.010 0.000 1.102 205 I CA 0.584 61.849 61.300 -0.058 0.000 1.442 205 I CB -0.339 37.658 38.000 -0.004 0.000 1.194 205 I HN 0.369 nan 8.210 nan 0.000 0.448 206 Y N 0.863 121.163 120.300 -0.000 0.000 2.571 206 Y HA 0.139 4.689 4.550 0.001 0.000 0.294 206 Y C 1.636 177.542 175.900 0.009 0.000 1.141 206 Y CA 0.755 58.859 58.100 0.007 0.000 1.308 206 Y CB -0.854 37.615 38.460 0.015 0.000 1.002 206 Y HN 0.049 nan 8.280 nan 0.000 0.551 207 L N 0.535 121.723 121.223 -0.058 0.000 2.640 207 L HA 0.471 4.812 4.340 0.001 0.000 0.230 207 L C 1.278 178.142 176.870 -0.009 0.000 1.123 207 L CA -0.186 54.656 54.840 0.003 0.000 0.900 207 L CB -0.264 41.746 42.059 -0.081 0.000 1.146 207 L HN 0.257 nan 8.230 nan 0.000 0.484 208 A N 0.014 122.821 122.820 -0.022 0.000 2.425 208 A HA 0.036 4.357 4.320 0.001 0.000 0.242 208 A C 0.759 178.347 177.584 0.006 0.000 1.077 208 A CA -0.229 51.797 52.037 -0.017 0.000 0.781 208 A CB 0.282 19.266 19.000 -0.028 0.000 1.020 208 A HN 0.133 nan 8.150 nan 0.000 0.494 209 D N 0.055 120.456 120.400 0.002 0.000 2.178 209 D HA -0.075 4.566 4.640 0.001 0.000 0.201 209 D C 0.172 176.480 176.300 0.014 0.000 0.980 209 D CA 1.540 55.546 54.000 0.010 0.000 0.842 209 D CB 0.119 40.922 40.800 0.005 0.000 0.948 209 D HN 0.499 nan 8.370 nan 0.000 0.472 210 N N -0.683 118.021 118.700 0.007 0.000 2.690 210 N HA 0.144 4.885 4.740 0.001 0.000 0.255 210 N C -2.286 173.227 175.510 0.006 0.000 1.195 210 N CA -1.694 51.363 53.050 0.011 0.000 0.790 210 N CB 1.804 40.295 38.487 0.007 0.000 1.216 210 N HN -0.267 nan 8.380 nan 0.000 0.528 211 P HA -0.109 nan 4.420 nan 0.000 0.216 211 P C 1.047 178.351 177.300 0.007 0.000 1.153 211 P CA 1.476 64.588 63.100 0.019 0.000 0.858 211 P CB 0.375 32.104 31.700 0.049 0.000 0.789 212 A N -0.127 122.718 122.820 0.043 0.000 1.902 212 A HA -0.144 4.177 4.320 0.001 0.000 0.217 212 A C 2.327 179.867 177.584 -0.073 0.000 1.181 212 A CA 2.206 54.293 52.037 0.084 0.000 0.623 212 A CB -1.619 17.495 19.000 0.192 0.000 0.818 212 A HN 0.202 nan 8.150 nan 0.000 0.443 213 A N -0.299 122.495 122.820 -0.043 0.000 1.930 213 A HA 0.200 4.520 4.320 0.001 0.000 0.217 213 A C 2.476 179.985 177.584 -0.124 0.000 1.175 213 A CA 1.959 53.949 52.037 -0.079 0.000 0.627 213 A CB -0.912 18.068 19.000 -0.033 0.000 0.815 213 A HN 1.019 nan 8.150 nan 0.000 0.443 214 A N -0.057 122.703 122.820 -0.100 0.000 1.898 214 A HA 0.180 4.501 4.320 0.001 0.000 0.216 214 A C 2.511 180.003 177.584 -0.153 0.000 1.181 214 A CA 2.025 54.001 52.037 -0.102 0.000 0.620 214 A CB -1.019 17.939 19.000 -0.071 0.000 0.819 214 A HN 1.012 nan 8.150 nan 0.000 0.442 215 A N -0.081 122.617 122.820 -0.203 0.000 1.877 215 A HA 0.154 4.474 4.320 0.001 0.000 0.216 215 A C 2.519 179.830 177.584 -0.455 0.000 1.186 215 A CA 2.149 54.020 52.037 -0.277 0.000 0.620 215 A CB -1.078 17.773 19.000 -0.249 0.000 0.822 215 A HN 1.083 nan 8.150 nan 0.000 0.443 216 A N -0.501 121.903 122.820 -0.695 0.000 1.940 216 A HA 0.091 4.412 4.320 0.001 0.000 0.219 216 A C 2.399 179.825 177.584 -0.264 0.000 1.176 216 A CA 1.999 53.664 52.037 -0.620 0.000 0.631 216 A CB -1.368 17.339 19.000 -0.487 0.000 0.814 216 A HN 0.741 nan 8.150 nan 0.000 0.446 217 G N -0.120 108.564 108.800 -0.194 0.000 2.418 217 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 217 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 217 G C 1.529 176.372 174.900 -0.095 0.000 1.158 217 G CA 1.072 46.104 45.100 -0.113 0.000 0.771 217 G HN 0.475 nan 8.290 nan 0.000 0.545 218 I N 0.520 121.026 120.570 -0.107 0.000 2.179 218 I HA -0.141 4.030 4.170 0.001 0.000 0.242 218 I C 2.659 178.739 176.117 -0.062 0.000 1.088 218 I CA 0.833 62.088 61.300 -0.075 0.000 1.357 218 I CB -0.167 37.790 38.000 -0.072 0.000 1.051 218 I HN 0.146 nan 8.210 nan 0.000 0.409 219 I N 0.221 120.743 120.570 -0.080 0.000 2.208 219 I HA -0.287 3.884 4.170 0.001 0.000 0.245 219 I C 2.670 178.770 176.117 -0.028 0.000 1.097 219 I CA 1.270 62.546 61.300 -0.041 0.000 1.363 219 I CB -0.460 37.520 38.000 -0.032 0.000 1.051 219 I HN 0.294 nan 8.210 nan 0.000 0.413 220 E N 1.040 121.215 120.200 -0.042 0.000 2.110 220 E HA -0.213 4.138 4.350 0.001 0.000 0.193 220 E C 2.263 178.849 176.600 -0.023 0.000 0.988 220 E CA 1.742 58.127 56.400 -0.026 0.000 0.804 220 E CB -0.018 29.663 29.700 -0.032 0.000 0.745 220 E HN 0.522 nan 8.360 nan 0.000 0.458 221 S N 0.447 116.129 115.700 -0.030 0.000 2.447 221 S HA -0.069 4.402 4.470 0.001 0.000 0.233 221 S C 1.561 176.148 174.600 -0.021 0.000 1.006 221 S CA 0.628 58.812 58.200 -0.026 0.000 0.957 221 S CB -0.659 62.523 63.200 -0.029 0.000 0.773 221 S HN 0.360 nan 8.310 nan 0.000 0.507 222 I N 0.000 120.558 120.570 -0.019 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 222 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494