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 2ztw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKIRPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.225 0.000 0.988 1 M CB 0.000 32.297 32.600 -0.504 0.000 1.302 2 K N 2.827 123.320 120.400 0.156 0.000 2.253 2 K HA 0.628 4.950 4.320 0.003 0.000 0.277 2 K C -1.604 175.134 176.600 0.231 0.000 1.053 2 K CA -0.143 56.244 56.287 0.167 0.000 0.892 2 K CB 1.106 33.694 32.500 0.147 0.000 1.102 2 K HN 0.453 nan 8.250 nan 0.000 0.469 3 V N 3.063 123.115 119.914 0.230 0.000 2.495 3 V HA 0.474 4.596 4.120 0.003 0.000 0.298 3 V C -0.101 176.153 176.094 0.268 0.000 1.031 3 V CA -1.223 61.218 62.300 0.236 0.000 0.871 3 V CB 1.578 33.508 31.823 0.178 0.000 0.988 3 V HN 0.810 nan 8.190 nan 0.000 0.432 4 A N 4.761 127.721 122.820 0.232 0.000 2.320 4 A HA 0.717 5.039 4.320 0.003 0.000 0.287 4 A C -0.468 177.259 177.584 0.238 0.000 1.181 4 A CA -0.337 51.886 52.037 0.310 0.000 0.831 4 A CB 0.657 19.719 19.000 0.103 0.000 1.102 4 A HN 0.702 nan 8.150 nan 0.000 0.513 5 V N 4.060 124.152 119.914 0.297 0.000 2.357 5 V HA 0.311 4.432 4.120 0.003 0.000 0.284 5 V C -0.665 175.528 176.094 0.165 0.000 1.018 5 V CA -0.210 62.179 62.300 0.147 0.000 0.841 5 V CB 1.105 32.960 31.823 0.054 0.000 0.991 5 V HN 0.698 nan 8.190 nan 0.000 0.437 6 L N 8.520 129.793 121.223 0.083 0.000 2.599 6 L HA 0.408 4.749 4.340 0.003 0.000 0.241 6 L C -1.672 175.267 176.870 0.116 0.000 1.207 6 L CA -1.319 53.571 54.840 0.083 0.000 0.987 6 L CB 1.099 43.069 42.059 -0.148 0.000 1.318 6 L HN 0.388 nan 8.230 nan 0.000 0.458 7 P HA -0.027 nan 4.420 nan 0.000 0.217 7 P C 1.152 178.528 177.300 0.126 0.000 1.150 7 P CA 1.341 64.504 63.100 0.106 0.000 0.832 7 P CB 0.392 32.145 31.700 0.090 0.000 0.787 8 G N -0.380 108.507 108.800 0.145 0.000 2.536 8 G HA2 -0.188 3.773 3.960 0.003 0.000 0.280 8 G HA3 -0.188 3.773 3.960 0.003 0.000 0.280 8 G C -0.726 174.208 174.900 0.055 0.000 1.152 8 G CA 0.398 45.559 45.100 0.101 0.000 0.970 8 G HN 0.273 nan 8.290 nan 0.000 0.549 9 D N 0.661 121.088 120.400 0.045 0.000 2.493 9 D HA 0.575 5.217 4.640 0.003 0.000 0.239 9 D C 1.057 177.423 176.300 0.110 0.000 1.049 9 D CA 1.012 55.056 54.000 0.074 0.000 1.008 9 D CB 0.949 41.760 40.800 0.020 0.000 1.398 9 D HN 1.823 nan 8.370 nan 0.000 0.513 10 G N 0.918 109.801 108.800 0.140 0.000 2.596 10 G HA2 -0.333 3.629 3.960 0.003 0.000 0.304 10 G HA3 -0.333 3.629 3.960 0.003 0.000 0.304 10 G C 1.069 176.019 174.900 0.082 0.000 1.189 10 G CA 0.702 45.869 45.100 0.112 0.000 0.986 10 G HN 0.738 nan 8.290 nan 0.000 0.548 11 I N 0.379 120.986 120.570 0.062 0.000 3.428 11 I HA 0.363 4.535 4.170 0.003 0.000 0.286 11 I C 2.366 178.538 176.117 0.092 0.000 1.287 11 I CA 1.429 62.756 61.300 0.045 0.000 1.396 11 I CB -0.794 37.188 38.000 -0.030 0.000 1.062 11 I HN 0.715 nan 8.210 nan 0.000 0.471 12 G N 2.991 111.864 108.800 0.122 0.000 2.681 12 G HA2 -0.239 3.723 3.960 0.003 0.000 0.220 12 G HA3 -0.239 3.723 3.960 0.003 0.000 0.220 12 G C -0.515 174.447 174.900 0.105 0.000 1.210 12 G CA 1.536 46.715 45.100 0.132 0.000 0.783 12 G HN 0.397 nan 8.290 nan 0.000 0.609 13 P HA 0.058 nan 4.420 nan 0.000 0.219 13 P C 1.603 178.942 177.300 0.066 0.000 1.150 13 P CA 1.243 64.389 63.100 0.076 0.000 0.814 13 P CB 0.034 31.779 31.700 0.076 0.000 0.787 14 E N -0.331 119.908 120.200 0.066 0.000 2.038 14 E HA -0.160 4.192 4.350 0.003 0.000 0.195 14 E C 1.967 178.605 176.600 0.064 0.000 1.000 14 E CA 1.893 58.327 56.400 0.057 0.000 0.803 14 E CB -0.713 29.015 29.700 0.047 0.000 0.750 14 E HN 0.165 nan 8.360 nan 0.000 0.448 15 V N -1.186 118.777 119.914 0.082 0.000 2.488 15 V HA -0.139 3.983 4.120 0.003 0.000 0.246 15 V C 2.108 178.251 176.094 0.082 0.000 1.046 15 V CA 1.813 64.173 62.300 0.101 0.000 1.053 15 V CB -0.853 31.070 31.823 0.167 0.000 0.679 15 V HN 0.123 nan 8.190 nan 0.000 0.458 16 T N 1.015 115.612 114.554 0.071 0.000 2.635 16 T HA -0.246 4.106 4.350 0.003 0.000 0.267 16 T C 1.833 176.538 174.700 0.008 0.000 1.040 16 T CA 2.449 64.570 62.100 0.036 0.000 1.156 16 T CB -0.424 68.466 68.868 0.036 0.000 0.863 16 T HN 0.697 nan 8.240 nan 0.000 0.430 17 E N 1.615 121.827 120.200 0.021 0.000 2.118 17 E HA -0.101 4.251 4.350 0.003 0.000 0.195 17 E C 2.143 178.749 176.600 0.011 0.000 0.992 17 E CA 1.493 57.899 56.400 0.011 0.000 0.804 17 E CB -0.630 29.088 29.700 0.030 0.000 0.741 17 E HN 0.469 nan 8.360 nan 0.000 0.458 18 A N 0.672 123.512 122.820 0.034 0.000 1.898 18 A HA 0.016 4.338 4.320 0.003 0.000 0.216 18 A C 2.459 180.057 177.584 0.023 0.000 1.181 18 A CA 1.994 54.057 52.037 0.043 0.000 0.620 18 A CB -0.997 18.054 19.000 0.084 0.000 0.819 18 A HN 0.405 nan 8.150 nan 0.000 0.442 19 A N -0.175 122.655 122.820 0.015 0.000 1.902 19 A HA -0.048 4.274 4.320 0.003 0.000 0.217 19 A C 2.177 179.729 177.584 -0.053 0.000 1.181 19 A CA 1.474 53.507 52.037 -0.008 0.000 0.623 19 A CB -0.620 18.378 19.000 -0.005 0.000 0.818 19 A HN 0.468 nan 8.150 nan 0.000 0.443 20 L N -0.468 120.702 121.223 -0.090 0.000 2.012 20 L HA -0.242 4.100 4.340 0.003 0.000 0.210 20 L C 2.616 179.446 176.870 -0.067 0.000 1.073 20 L CA 1.772 56.524 54.840 -0.146 0.000 0.748 20 L CB -0.506 41.421 42.059 -0.220 0.000 0.891 20 L HN 0.378 nan 8.230 nan 0.000 0.431 21 K N -0.340 120.043 120.400 -0.029 0.000 2.089 21 K HA -0.206 4.115 4.320 0.003 0.000 0.210 21 K C 2.005 178.595 176.600 -0.018 0.000 1.048 21 K CA 1.603 57.885 56.287 -0.009 0.000 0.926 21 K CB -0.486 32.014 32.500 -0.000 0.000 0.714 21 K HN 0.180 nan 8.250 nan 0.000 0.448 22 V N 1.917 121.816 119.914 -0.025 0.000 2.307 22 V HA -0.220 3.902 4.120 0.003 0.000 0.245 22 V C 2.363 178.436 176.094 -0.036 0.000 1.045 22 V CA 1.483 63.766 62.300 -0.028 0.000 1.024 22 V CB -0.414 31.395 31.823 -0.023 0.000 0.651 22 V HN 0.256 nan 8.190 nan 0.000 0.449 23 L N -0.630 120.562 121.223 -0.051 0.000 2.042 23 L HA -0.213 4.129 4.340 0.003 0.000 0.210 23 L C 2.807 179.656 176.870 -0.034 0.000 1.076 23 L CA 1.728 56.531 54.840 -0.061 0.000 0.749 23 L CB -0.582 41.419 42.059 -0.097 0.000 0.893 23 L HN 0.254 nan 8.230 nan 0.000 0.432 24 R N -0.311 120.182 120.500 -0.011 0.000 2.066 24 R HA -0.124 4.218 4.340 0.003 0.000 0.232 24 R C 2.466 178.767 176.300 0.003 0.000 1.131 24 R CA 1.312 57.426 56.100 0.024 0.000 0.955 24 R CB -0.531 29.800 30.300 0.052 0.000 0.851 24 R HN 0.351 nan 8.270 nan 0.000 0.432 25 A N 1.204 124.019 122.820 -0.007 0.000 1.917 25 A HA -0.196 4.126 4.320 0.003 0.000 0.219 25 A C 2.062 179.634 177.584 -0.019 0.000 1.182 25 A CA 1.324 53.352 52.037 -0.014 0.000 0.633 25 A CB -0.506 18.482 19.000 -0.019 0.000 0.819 25 A HN 0.146 nan 8.150 nan 0.000 0.448 26 L N -0.016 121.192 121.223 -0.025 0.000 2.056 26 L HA -0.138 4.203 4.340 0.003 0.000 0.207 26 L C 2.088 178.937 176.870 -0.035 0.000 1.078 26 L CA 2.311 57.131 54.840 -0.033 0.000 0.749 26 L CB -0.830 41.203 42.059 -0.043 0.000 0.901 26 L HN 0.497 nan 8.230 nan 0.000 0.433 27 D N -0.367 120.014 120.400 -0.033 0.000 2.103 27 D HA -0.241 4.401 4.640 0.003 0.000 0.190 27 D C 2.074 178.361 176.300 -0.022 0.000 0.997 27 D CA 1.653 55.636 54.000 -0.030 0.000 0.833 27 D CB 0.098 40.891 40.800 -0.013 0.000 0.961 27 D HN 0.396 nan 8.370 nan 0.000 0.447 28 E N -0.649 119.542 120.200 -0.014 0.000 2.110 28 E HA -0.086 4.266 4.350 0.003 0.000 0.193 28 E C 1.958 178.548 176.600 -0.016 0.000 0.988 28 E CA 1.058 57.450 56.400 -0.013 0.000 0.804 28 E CB -0.106 29.588 29.700 -0.009 0.000 0.745 28 E HN 0.349 nan 8.360 nan 0.000 0.458 29 A N 0.228 123.037 122.820 -0.018 0.000 2.021 29 A HA -0.055 4.266 4.320 0.003 0.000 0.216 29 A C 1.809 179.382 177.584 -0.018 0.000 1.163 29 A CA 1.035 53.062 52.037 -0.018 0.000 0.676 29 A CB 0.164 19.153 19.000 -0.018 0.000 0.818 29 A HN 0.037 nan 8.150 nan 0.000 0.453 30 E N -1.779 118.407 120.200 -0.022 0.000 2.541 30 E HA 0.330 4.682 4.350 0.003 0.000 0.219 30 E C 0.553 177.137 176.600 -0.026 0.000 0.922 30 E CA 0.655 57.041 56.400 -0.024 0.000 1.095 30 E CB 0.711 30.394 29.700 -0.028 0.000 1.112 30 E HN 0.649 nan 8.360 nan 0.000 0.516 31 G N 1.793 110.576 108.800 -0.028 0.000 2.434 31 G HA2 -0.221 3.741 3.960 0.003 0.000 0.224 31 G HA3 -0.221 3.741 3.960 0.003 0.000 0.224 31 G C -0.441 174.435 174.900 -0.040 0.000 0.807 31 G CA 0.683 45.766 45.100 -0.029 0.000 1.113 31 G HN 0.129 nan 8.290 nan 0.000 0.327 32 L N 0.919 122.110 121.223 -0.054 0.000 2.256 32 L HA 0.838 5.180 4.340 0.003 0.000 0.261 32 L C 1.730 178.555 176.870 -0.075 0.000 1.022 32 L CA -0.653 54.138 54.840 -0.082 0.000 0.828 32 L CB 1.242 43.224 42.059 -0.128 0.000 1.374 32 L HN 0.417 nan 8.230 nan 0.000 0.436 33 G N 0.080 108.824 108.800 -0.094 0.000 2.882 33 G HA2 -0.014 3.948 3.960 0.003 0.000 0.206 33 G HA3 -0.014 3.948 3.960 0.003 0.000 0.206 33 G C 0.643 175.508 174.900 -0.059 0.000 1.155 33 G CA -0.256 44.806 45.100 -0.064 0.000 0.800 33 G HN 0.440 nan 8.290 nan 0.000 0.524 34 L N 1.206 122.386 121.223 -0.072 0.000 2.841 34 L HA 0.152 4.493 4.340 0.003 0.000 0.282 34 L C 0.319 177.201 176.870 0.020 0.000 1.130 34 L CA 0.011 54.837 54.840 -0.024 0.000 0.996 34 L CB -0.195 41.870 42.059 0.010 0.000 1.364 34 L HN 0.205 nan 8.230 nan 0.000 0.466 35 A N 6.075 128.920 122.820 0.042 0.000 2.393 35 A HA 0.768 5.090 4.320 0.003 0.000 0.306 35 A C -1.339 176.319 177.584 0.123 0.000 1.050 35 A CA -0.467 51.576 52.037 0.011 0.000 0.724 35 A CB 1.584 20.584 19.000 0.000 0.000 1.248 35 A HN 0.713 nan 8.150 nan 0.000 0.424 36 Y N -0.937 119.376 120.300 0.021 0.000 2.656 36 Y HA 0.823 5.374 4.550 0.003 0.000 0.334 36 Y C -1.028 174.887 175.900 0.024 0.000 1.179 36 Y CA -1.043 57.085 58.100 0.046 0.000 1.050 36 Y CB 0.958 39.438 38.460 0.034 0.000 1.308 36 Y HN 0.737 nan 8.280 nan 0.000 0.456 37 E N 1.068 121.450 120.200 0.303 0.000 2.331 37 E HA 0.649 5.000 4.350 0.003 0.000 0.275 37 E C -2.132 174.426 176.600 -0.071 0.000 0.895 37 E CA -1.010 55.390 56.400 -0.000 0.000 0.753 37 E CB 2.586 32.181 29.700 -0.175 0.000 1.216 37 E HN 0.698 nan 8.360 nan 0.000 0.434 38 V N 5.215 125.013 119.914 -0.195 0.000 2.368 38 V HA 0.343 4.465 4.120 0.003 0.000 0.266 38 V C -0.640 175.264 176.094 -0.317 0.000 1.045 38 V CA -0.100 62.140 62.300 -0.099 0.000 0.899 38 V CB -0.181 31.651 31.823 0.015 0.000 1.006 38 V HN 0.509 nan 8.190 nan 0.000 0.470 39 F N 6.716 126.716 119.950 0.083 0.000 2.432 39 F HA 0.573 5.100 4.527 0.001 0.000 0.329 39 F C -1.911 173.940 175.800 0.085 0.000 1.076 39 F CA -2.751 55.289 58.000 0.068 0.000 1.018 39 F CB 1.443 40.472 39.000 0.048 0.000 1.201 39 F HN 0.295 nan 8.300 nan 0.000 0.489 40 P HA 0.197 nan 4.420 nan 0.000 0.287 40 P C -1.163 176.275 177.300 0.229 0.000 1.281 40 P CA 0.036 63.242 63.100 0.177 0.000 0.781 40 P CB 0.976 32.750 31.700 0.125 0.000 0.903 41 F N 2.495 122.453 119.950 0.014 0.000 2.603 41 F HA 0.603 5.133 4.527 0.004 0.000 0.317 41 F C 0.853 176.593 175.800 -0.100 0.000 1.066 41 F CA 0.776 58.764 58.000 -0.020 0.000 0.941 41 F CB 1.885 40.880 39.000 -0.009 0.000 1.291 41 F HN 0.732 nan 8.300 nan 0.000 0.472 42 G N 2.587 110.867 108.800 -0.866 0.000 2.574 42 G HA2 -0.258 3.704 3.960 0.003 0.000 0.286 42 G HA3 -0.258 3.704 3.960 0.003 0.000 0.286 42 G C 1.026 175.531 174.900 -0.658 0.000 1.212 42 G CA 0.387 45.016 45.100 -0.786 0.000 0.979 42 G HN 1.655 nan 8.290 nan 0.000 0.557 43 G N 0.016 108.241 108.800 -0.958 0.000 2.553 43 G HA2 0.123 4.085 3.960 0.003 0.000 0.218 43 G HA3 0.123 4.085 3.960 0.003 0.000 0.218 43 G C 2.307 176.890 174.900 -0.528 0.000 1.195 43 G CA 3.553 47.698 45.100 -1.592 0.000 0.779 43 G HN 2.072 nan 8.290 nan 0.000 0.577 44 A N 1.054 123.733 122.820 -0.234 0.000 1.940 44 A HA 0.032 4.354 4.320 0.003 0.000 0.221 44 A C 2.816 180.443 177.584 0.073 0.000 1.190 44 A CA 2.912 54.968 52.037 0.032 0.000 0.647 44 A CB -0.862 18.175 19.000 0.063 0.000 0.821 44 A HN 1.039 nan 8.150 nan 0.000 0.457 45 A N -0.470 122.339 122.820 -0.019 0.000 1.897 45 A HA 0.027 4.349 4.320 0.003 0.000 0.215 45 A C 2.124 179.780 177.584 0.121 0.000 1.181 45 A CA 1.294 53.352 52.037 0.034 0.000 0.620 45 A CB -0.534 18.418 19.000 -0.079 0.000 0.821 45 A HN 0.502 nan 8.150 nan 0.000 0.443 46 I N -0.008 120.560 120.570 -0.003 0.000 2.099 46 I HA -0.308 3.864 4.170 0.003 0.000 0.239 46 I C 2.073 178.318 176.117 0.213 0.000 1.066 46 I CA 1.863 63.214 61.300 0.084 0.000 1.324 46 I CB -0.711 37.290 38.000 0.002 0.000 1.037 46 I HN 0.242 nan 8.210 nan 0.000 0.401 47 D N 0.816 121.383 120.400 0.278 0.000 2.200 47 D HA -0.244 4.398 4.640 0.003 0.000 0.192 47 D C 1.710 178.129 176.300 0.198 0.000 1.008 47 D CA 2.012 56.179 54.000 0.277 0.000 0.872 47 D CB -0.100 40.881 40.800 0.302 0.000 0.923 47 D HN 0.468 nan 8.370 nan 0.000 0.447 48 A N -2.400 120.565 122.820 0.241 0.000 2.431 48 A HA 0.321 4.643 4.320 0.003 0.000 0.239 48 A C 0.700 178.332 177.584 0.080 0.000 1.230 48 A CA -0.237 51.908 52.037 0.180 0.000 0.928 48 A CB 0.395 19.537 19.000 0.237 0.000 1.006 48 A HN 0.183 nan 8.150 nan 0.000 0.520 49 F N -2.093 117.893 119.950 0.060 0.000 3.031 49 F HA 0.330 4.859 4.527 0.003 0.000 0.365 49 F C 1.639 177.465 175.800 0.043 0.000 1.128 49 F CA 0.155 58.185 58.000 0.050 0.000 1.068 49 F CB 0.612 39.642 39.000 0.051 0.000 1.280 49 F HN 0.275 nan 8.300 nan 0.000 0.529 50 G N 1.251 110.174 108.800 0.205 0.000 2.228 50 G HA2 -0.319 3.642 3.960 0.003 0.000 0.270 50 G HA3 -0.319 3.642 3.960 0.003 0.000 0.270 50 G C 0.149 175.123 174.900 0.125 0.000 0.976 50 G CA 0.973 46.158 45.100 0.141 0.000 0.636 50 G HN 0.510 nan 8.290 nan 0.000 0.542 51 E N -1.263 119.022 120.200 0.141 0.000 2.383 51 E HA 0.679 5.031 4.350 0.003 0.000 0.275 51 E C -2.346 174.264 176.600 0.018 0.000 0.918 51 E CA -1.695 54.750 56.400 0.074 0.000 0.764 51 E CB 2.154 31.901 29.700 0.078 0.000 1.252 51 E HN 0.029 nan 8.360 nan 0.000 0.449 52 P HA 0.072 nan 4.420 nan 0.000 0.239 52 P C -0.288 176.979 177.300 -0.055 0.000 1.188 52 P CA 0.346 63.348 63.100 -0.164 0.000 0.794 52 P CB 0.240 31.778 31.700 -0.269 0.000 0.937 53 F N 2.366 122.253 119.950 -0.105 0.000 2.449 53 F HA 0.531 5.059 4.527 0.002 0.000 0.329 53 F C -2.785 172.999 175.800 -0.026 0.000 1.245 53 F CA -4.082 53.934 58.000 0.027 0.000 1.193 53 F CB 0.254 39.319 39.000 0.108 0.000 1.425 53 F HN -0.224 nan 8.300 nan 0.000 0.544 54 P HA 0.068 nan 4.420 nan 0.000 0.272 54 P C 0.739 177.829 177.300 -0.351 0.000 1.230 54 P CA 0.095 63.022 63.100 -0.288 0.000 0.788 54 P CB 0.666 31.956 31.700 -0.684 0.000 0.949 55 E N 2.401 122.458 120.200 -0.238 0.000 2.153 55 E HA -0.141 4.210 4.350 0.003 0.000 0.194 55 E C -1.217 175.286 176.600 -0.162 0.000 0.988 55 E CA 1.806 58.078 56.400 -0.214 0.000 0.811 55 E CB -2.645 26.995 29.700 -0.100 0.000 0.746 55 E HN 0.378 nan 8.360 nan 0.000 0.466 56 P HA -0.050 nan 4.420 nan 0.000 0.216 56 P C 1.466 178.712 177.300 -0.090 0.000 1.153 56 P CA 1.801 64.912 63.100 0.019 0.000 0.848 56 P CB -0.181 31.603 31.700 0.141 0.000 0.787 57 T N -0.819 113.641 114.554 -0.157 0.000 2.737 57 T HA -0.121 4.230 4.350 0.003 0.000 0.265 57 T C 1.910 176.389 174.700 -0.367 0.000 1.038 57 T CA 1.050 62.982 62.100 -0.280 0.000 1.144 57 T CB -0.510 68.397 68.868 0.065 0.000 0.866 57 T HN 0.066 nan 8.240 nan 0.000 0.434 58 R N 0.978 121.203 120.500 -0.459 0.000 2.091 58 R HA -0.101 4.241 4.340 0.003 0.000 0.238 58 R C 2.499 178.622 176.300 -0.294 0.000 1.136 58 R CA 1.572 57.352 56.100 -0.534 0.000 0.959 58 R CB -0.113 29.750 30.300 -0.727 0.000 0.856 58 R HN 0.275 nan 8.270 nan 0.000 0.437 59 K N -0.913 119.328 120.400 -0.266 0.000 2.026 59 K HA -0.108 4.214 4.320 0.003 0.000 0.208 59 K C 1.964 178.423 176.600 -0.236 0.000 1.048 59 K CA 1.623 57.802 56.287 -0.181 0.000 0.929 59 K CB -0.343 32.098 32.500 -0.100 0.000 0.713 59 K HN 0.337 nan 8.250 nan 0.000 0.439 60 G N 0.438 108.937 108.800 -0.502 0.000 2.446 60 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 60 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 60 G C 1.493 176.144 174.900 -0.416 0.000 1.168 60 G CA 0.998 45.650 45.100 -0.746 0.000 0.771 60 G HN 0.189 nan 8.290 nan 0.000 0.551 61 V N 0.787 120.480 119.914 -0.368 0.000 2.231 61 V HA -0.228 3.894 4.120 0.003 0.000 0.248 61 V C 2.688 178.733 176.094 -0.083 0.000 1.054 61 V CA 2.509 64.715 62.300 -0.158 0.000 1.015 61 V CB -0.561 31.237 31.823 -0.042 0.000 0.638 61 V HN 0.414 nan 8.190 nan 0.000 0.444 62 E N 0.260 120.414 120.200 -0.077 0.000 2.049 62 E HA -0.250 4.101 4.350 0.003 0.000 0.198 62 E C 2.180 178.766 176.600 -0.024 0.000 1.007 62 E CA 2.120 58.495 56.400 -0.041 0.000 0.809 62 E CB -0.249 29.423 29.700 -0.047 0.000 0.749 62 E HN 0.708 nan 8.360 nan 0.000 0.450 63 E N -0.083 120.099 120.200 -0.030 0.000 2.107 63 E HA 0.040 4.392 4.350 0.003 0.000 0.191 63 E C 0.505 177.125 176.600 0.032 0.000 0.982 63 E CA 0.440 56.843 56.400 0.005 0.000 0.809 63 E CB -0.133 29.574 29.700 0.011 0.000 0.756 63 E HN 0.259 nan 8.360 nan 0.000 0.459 64 A N 1.454 124.294 122.820 0.033 0.000 2.531 64 A HA -0.078 4.243 4.320 0.003 0.000 0.236 64 A C 0.600 178.231 177.584 0.077 0.000 1.062 64 A CA 0.095 52.180 52.037 0.081 0.000 0.760 64 A CB 0.210 19.265 19.000 0.091 0.000 0.995 64 A HN 0.140 nan 8.150 nan 0.000 0.501 65 E N 0.406 120.680 120.200 0.124 0.000 2.358 65 E HA 0.253 4.605 4.350 0.003 0.000 0.195 65 E C 0.457 177.077 176.600 0.033 0.000 1.010 65 E CA 0.982 57.433 56.400 0.085 0.000 0.856 65 E CB 0.114 29.914 29.700 0.167 0.000 0.795 65 E HN 0.774 nan 8.360 nan 0.000 0.504 66 A N 0.140 123.044 122.820 0.139 0.000 2.589 66 A HA 0.485 4.807 4.320 0.003 0.000 0.296 66 A C -1.247 176.445 177.584 0.179 0.000 1.062 66 A CA -0.710 51.428 52.037 0.169 0.000 0.686 66 A CB 1.584 20.694 19.000 0.183 0.000 1.282 66 A HN -0.035 nan 8.150 nan 0.000 0.404 67 V N 2.120 122.139 119.914 0.176 0.000 2.370 67 V HA 0.433 4.555 4.120 0.003 0.000 0.279 67 V C -0.462 175.739 176.094 0.178 0.000 1.029 67 V CA -0.389 61.974 62.300 0.106 0.000 0.870 67 V CB 1.231 33.036 31.823 -0.030 0.000 0.984 67 V HN 0.768 nan 8.190 nan 0.000 0.451 68 L N 6.611 127.903 121.223 0.114 0.000 2.259 68 L HA 0.475 4.817 4.340 0.003 0.000 0.288 68 L C -0.439 176.453 176.870 0.038 0.000 1.051 68 L CA 0.421 55.316 54.840 0.092 0.000 0.824 68 L CB 0.599 42.676 42.059 0.029 0.000 1.206 68 L HN 0.588 nan 8.230 nan 0.000 0.429 69 L N 4.368 125.604 121.223 0.023 0.000 2.357 69 L HA 0.581 4.923 4.340 0.003 0.000 0.273 69 L C 0.930 177.815 176.870 0.025 0.000 1.080 69 L CA -0.062 54.768 54.840 -0.016 0.000 0.803 69 L CB 1.601 43.621 42.059 -0.065 0.000 1.174 69 L HN 0.754 nan 8.230 nan 0.000 0.443 70 G N 1.909 110.744 108.800 0.058 0.000 3.199 70 G HA2 0.375 4.336 3.960 0.003 0.000 0.184 70 G HA3 0.375 4.336 3.960 0.003 0.000 0.184 70 G C -0.657 174.288 174.900 0.075 0.000 1.974 70 G CA 0.040 45.185 45.100 0.075 0.000 0.885 70 G HN 0.602 nan 8.290 nan 0.000 0.575 71 S N -1.659 114.108 115.700 0.111 0.000 2.570 71 S HA 0.602 5.073 4.470 0.003 0.000 0.270 71 S C -0.791 173.855 174.600 0.076 0.000 1.149 71 S CA -0.323 57.938 58.200 0.101 0.000 0.837 71 S CB 1.649 64.936 63.200 0.144 0.000 1.124 71 S HN 1.240 nan 8.310 nan 0.000 0.465 72 V N -1.719 118.207 119.914 0.020 0.000 3.126 72 V HA 1.089 5.211 4.120 0.003 0.000 0.314 72 V C 0.266 176.314 176.094 -0.076 0.000 1.138 72 V CA 0.036 62.278 62.300 -0.096 0.000 1.034 72 V CB 0.803 32.477 31.823 -0.247 0.000 1.075 72 V HN 2.153 nan 8.190 nan 0.000 0.442 73 G N -0.760 107.950 108.800 -0.151 0.000 2.555 73 G HA2 0.569 4.531 3.960 0.003 0.000 0.686 73 G HA3 0.569 4.531 3.960 0.003 0.000 0.686 73 G C -0.043 175.006 174.900 0.249 0.000 1.275 73 G CA -0.233 44.864 45.100 -0.004 0.000 0.871 73 G HN 2.989 nan 8.290 nan 0.000 0.603 74 G N -0.868 108.166 108.800 0.389 0.000 2.347 74 G HA2 0.660 4.622 3.960 0.003 0.000 0.303 74 G HA3 0.660 4.622 3.960 0.003 0.000 0.303 74 G C -1.781 173.271 174.900 0.253 0.000 1.481 74 G CA 0.556 45.881 45.100 0.374 0.000 0.914 74 G HN 0.730 nan 8.290 nan 0.000 0.638 75 P HA -0.163 nan 4.420 nan 0.000 0.217 75 P C 1.484 178.711 177.300 -0.123 0.000 1.158 75 P CA 1.768 64.855 63.100 -0.022 0.000 0.887 75 P CB 0.173 31.839 31.700 -0.057 0.000 0.792 76 K N -1.834 118.346 120.400 -0.366 0.000 2.687 76 K HA -0.103 4.218 4.320 0.003 0.000 0.197 76 K C 0.100 176.161 176.600 -0.898 0.000 1.018 76 K CA 0.591 56.454 56.287 -0.707 0.000 1.035 76 K CB -0.398 31.477 32.500 -1.041 0.000 0.834 76 K HN 0.290 nan 8.250 nan 0.000 0.496 77 W N -0.975 120.323 121.300 -0.003 0.000 1.262 77 W HA 0.076 4.738 4.660 0.004 0.000 0.190 77 W C 0.043 176.556 176.519 -0.010 0.000 0.745 77 W CA -0.452 56.889 57.345 -0.006 0.000 0.841 77 W CB 0.127 29.580 29.460 -0.012 0.000 0.861 77 W HN 0.060 nan 8.180 nan 0.000 0.455 78 D N 0.869 121.364 120.400 0.157 0.000 2.183 78 D HA -0.015 4.626 4.640 0.003 0.000 0.203 78 D C 1.818 178.157 176.300 0.065 0.000 0.969 78 D CA 1.148 55.209 54.000 0.103 0.000 0.842 78 D CB -0.160 40.681 40.800 0.068 0.000 0.957 78 D HN 0.029 nan 8.370 nan 0.000 0.484 79 G N 0.765 109.593 108.800 0.046 0.000 3.343 79 G HA2 0.462 4.423 3.960 0.003 0.000 0.279 79 G HA3 0.462 4.423 3.960 0.003 0.000 0.279 79 G C -0.357 174.570 174.900 0.045 0.000 0.919 79 G CA -0.154 44.965 45.100 0.031 0.000 1.812 79 G HN 0.036 nan 8.290 nan 0.000 0.584 80 L N 0.937 122.196 121.223 0.060 0.000 2.415 80 L HA 0.494 4.835 4.340 0.003 0.000 0.256 80 L C -2.181 174.718 176.870 0.048 0.000 1.010 80 L CA -2.218 52.662 54.840 0.066 0.000 0.826 80 L CB 3.426 45.551 42.059 0.111 0.000 1.405 80 L HN 0.063 nan 8.230 nan 0.000 0.410 81 P HA 0.009 nan 4.420 nan 0.000 0.260 81 P C 0.086 177.401 177.300 0.025 0.000 1.185 81 P CA -0.049 63.069 63.100 0.029 0.000 0.763 81 P CB 0.703 32.421 31.700 0.030 0.000 0.776 82 R N 5.741 126.251 120.500 0.016 0.000 2.191 82 R HA -0.254 4.087 4.340 0.003 0.000 0.248 82 R C 1.583 177.888 176.300 0.010 0.000 1.127 82 R CA 2.238 58.343 56.100 0.010 0.000 0.943 82 R CB -0.944 29.359 30.300 0.004 0.000 0.891 82 R HN 0.409 nan 8.270 nan 0.000 0.439 83 K N -1.076 119.332 120.400 0.015 0.000 2.366 83 K HA -0.167 4.155 4.320 0.003 0.000 0.202 83 K C 1.230 177.840 176.600 0.018 0.000 1.045 83 K CA 1.359 57.657 56.287 0.018 0.000 0.934 83 K CB -0.146 32.367 32.500 0.022 0.000 0.746 83 K HN 0.266 nan 8.250 nan 0.000 0.470 84 I N -0.252 120.327 120.570 0.015 0.000 4.439 84 I HA 0.011 4.183 4.170 0.003 0.000 0.331 84 I C -0.120 175.989 176.117 -0.013 0.000 1.345 84 I CA -0.260 61.047 61.300 0.012 0.000 1.193 84 I CB 0.454 38.473 38.000 0.033 0.000 1.221 84 I HN -0.103 nan 8.210 nan 0.000 0.429 85 R N 1.511 122.004 120.500 -0.011 0.000 2.679 85 R HA 0.060 4.402 4.340 0.003 0.000 0.268 85 R C -1.438 174.791 176.300 -0.119 0.000 1.044 85 R CA -1.004 55.078 56.100 -0.030 0.000 1.105 85 R CB -0.131 30.170 30.300 0.001 0.000 0.989 85 R HN -0.058 nan 8.270 nan 0.000 0.447 86 P HA -0.191 nan 4.420 nan 0.000 0.217 86 P C 0.347 177.490 177.300 -0.263 0.000 1.148 86 P CA 1.386 64.283 63.100 -0.338 0.000 0.828 86 P CB 0.275 31.734 31.700 -0.402 0.000 0.783 87 E N -1.233 118.880 120.200 -0.144 0.000 2.153 87 E HA -0.116 4.236 4.350 0.003 0.000 0.194 87 E C 1.785 178.336 176.600 -0.082 0.000 0.988 87 E CA 1.618 57.962 56.400 -0.094 0.000 0.811 87 E CB -1.398 28.273 29.700 -0.048 0.000 0.746 87 E HN 0.321 nan 8.360 nan 0.000 0.466 88 T N -0.591 113.918 114.554 -0.076 0.000 3.023 88 T HA -0.002 4.349 4.350 0.003 0.000 0.266 88 T C 1.938 176.605 174.700 -0.055 0.000 1.093 88 T CA 0.750 62.824 62.100 -0.043 0.000 1.129 88 T CB -0.385 68.472 68.868 -0.019 0.000 0.899 88 T HN 0.333 nan 8.240 nan 0.000 0.491 89 G N 2.253 110.966 108.800 -0.144 0.000 2.480 89 G HA2 -0.167 3.795 3.960 0.003 0.000 0.216 89 G HA3 -0.167 3.795 3.960 0.003 0.000 0.216 89 G C 1.375 176.203 174.900 -0.120 0.000 1.200 89 G CA 0.546 45.511 45.100 -0.225 0.000 0.782 89 G HN 0.324 nan 8.290 nan 0.000 0.554 90 L N -0.055 121.121 121.223 -0.079 0.000 2.021 90 L HA -0.088 4.254 4.340 0.003 0.000 0.215 90 L C 2.876 179.731 176.870 -0.024 0.000 1.074 90 L CA 1.245 56.105 54.840 0.033 0.000 0.760 90 L CB -0.925 41.134 42.059 0.000 0.000 0.889 90 L HN 0.129 nan 8.230 nan 0.000 0.433 91 L N -1.594 119.615 121.223 -0.024 0.000 2.056 91 L HA -0.141 4.201 4.340 0.003 0.000 0.207 91 L C 2.543 179.414 176.870 0.001 0.000 1.078 91 L CA 1.509 56.348 54.840 -0.001 0.000 0.749 91 L CB -1.046 41.022 42.059 0.015 0.000 0.901 91 L HN 0.163 nan 8.230 nan 0.000 0.433 92 S N -0.553 115.153 115.700 0.010 0.000 2.368 92 S HA -0.157 4.315 4.470 0.003 0.000 0.224 92 S C 1.858 176.470 174.600 0.019 0.000 1.029 92 S CA 1.215 59.463 58.200 0.079 0.000 0.988 92 S CB -0.472 62.864 63.200 0.227 0.000 0.838 92 S HN 0.326 nan 8.310 nan 0.000 0.462 93 L N 2.144 123.209 121.223 -0.264 0.000 1.971 93 L HA -0.124 4.218 4.340 0.003 0.000 0.215 93 L C 2.262 179.027 176.870 -0.174 0.000 1.072 93 L CA 1.846 56.400 54.840 -0.478 0.000 0.758 93 L CB -0.543 41.124 42.059 -0.653 0.000 0.889 93 L HN 0.117 nan 8.230 nan 0.000 0.433 94 R N -0.566 119.858 120.500 -0.126 0.000 2.080 94 R HA -0.147 4.194 4.340 0.003 0.000 0.236 94 R C 2.349 178.622 176.300 -0.044 0.000 1.137 94 R CA 1.657 57.705 56.100 -0.086 0.000 0.943 94 R CB -0.363 29.901 30.300 -0.060 0.000 0.846 94 R HN 0.334 nan 8.270 nan 0.000 0.431 95 K N 0.463 120.855 120.400 -0.015 0.000 2.032 95 K HA -0.155 4.167 4.320 0.003 0.000 0.209 95 K C 2.199 178.810 176.600 0.019 0.000 1.048 95 K CA 1.831 58.118 56.287 0.000 0.000 0.927 95 K CB -0.457 32.052 32.500 0.015 0.000 0.712 95 K HN 0.231 nan 8.250 nan 0.000 0.441 96 S N 1.096 116.828 115.700 0.053 0.000 2.420 96 S HA -0.164 4.308 4.470 0.003 0.000 0.237 96 S C 1.530 176.156 174.600 0.043 0.000 1.023 96 S CA 1.105 59.356 58.200 0.086 0.000 0.991 96 S CB -0.014 63.315 63.200 0.216 0.000 0.792 96 S HN 0.240 nan 8.310 nan 0.000 0.488 97 Q N 0.931 120.736 119.800 0.009 0.000 2.247 97 Q HA 0.196 4.538 4.340 0.003 0.000 0.211 97 Q C -0.576 175.418 176.000 -0.011 0.000 0.861 97 Q CA 0.193 55.989 55.803 -0.012 0.000 0.949 97 Q CB -0.210 28.498 28.738 -0.049 0.000 1.115 97 Q HN 0.655 nan 8.270 nan 0.000 0.507 98 D N 1.463 121.866 120.400 0.005 0.000 2.890 98 D HA -0.196 4.446 4.640 0.003 0.000 0.226 98 D C -0.565 175.762 176.300 0.044 0.000 1.207 98 D CA 0.546 54.573 54.000 0.045 0.000 0.764 98 D CB -1.251 39.598 40.800 0.082 0.000 0.948 98 D HN 0.289 nan 8.370 nan 0.000 0.404 99 L N 1.175 122.371 121.223 -0.046 0.000 2.260 99 L HA 0.265 4.607 4.340 0.003 0.000 0.289 99 L C 1.422 178.232 176.870 -0.100 0.000 1.057 99 L CA -0.692 54.036 54.840 -0.186 0.000 0.811 99 L CB 0.150 42.093 42.059 -0.193 0.000 1.184 99 L HN 0.183 nan 8.230 nan 0.000 0.429 100 F N 0.784 120.719 119.950 -0.026 0.000 2.682 100 F HA 0.604 5.133 4.527 0.003 0.000 0.308 100 F C 0.601 176.413 175.800 0.020 0.000 1.093 100 F CA -0.803 57.204 58.000 0.011 0.000 1.244 100 F CB 0.161 39.173 39.000 0.021 0.000 1.052 100 F HN 0.252 nan 8.300 nan 0.000 0.573 101 A N 1.843 124.483 122.820 -0.300 0.000 2.340 101 A HA 0.387 4.708 4.320 0.003 0.000 0.297 101 A C -1.109 176.367 177.584 -0.180 0.000 1.195 101 A CA -0.580 51.360 52.037 -0.160 0.000 0.769 101 A CB 0.247 19.096 19.000 -0.252 0.000 1.163 101 A HN 0.369 nan 8.150 nan 0.000 0.472 102 N N 3.075 121.726 118.700 -0.082 0.000 2.425 102 N HA 0.475 5.217 4.740 0.003 0.000 0.268 102 N C -1.599 173.849 175.510 -0.103 0.000 0.991 102 N CA -0.414 52.573 53.050 -0.104 0.000 0.931 102 N CB 0.807 39.266 38.487 -0.048 0.000 1.130 102 N HN 0.428 nan 8.380 nan 0.000 0.493 103 L N 3.915 125.044 121.223 -0.156 0.000 2.280 103 L HA 0.458 4.799 4.340 0.003 0.000 0.287 103 L C 0.187 177.001 176.870 -0.093 0.000 1.023 103 L CA -0.179 54.572 54.840 -0.148 0.000 0.819 103 L CB 1.185 43.086 42.059 -0.263 0.000 1.212 103 L HN 0.390 nan 8.230 nan 0.000 0.420 104 R N 4.400 124.868 120.500 -0.054 0.000 2.435 104 R HA 0.472 4.814 4.340 0.003 0.000 0.308 104 R C -2.594 173.698 176.300 -0.013 0.000 0.975 104 R CA -1.585 54.499 56.100 -0.026 0.000 0.867 104 R CB 1.949 32.237 30.300 -0.021 0.000 1.171 104 R HN 0.285 nan 8.270 nan 0.000 0.470 105 P HA 0.260 nan 4.420 nan 0.000 0.296 105 P C -1.230 176.067 177.300 -0.005 0.000 1.306 105 P CA -0.627 62.476 63.100 0.006 0.000 0.818 105 P CB 1.834 33.552 31.700 0.030 0.000 0.969 106 A N 3.393 126.200 122.820 -0.022 0.000 2.273 106 A HA 0.601 4.923 4.320 0.003 0.000 0.315 106 A C -0.168 177.369 177.584 -0.078 0.000 1.256 106 A CA -0.550 51.468 52.037 -0.031 0.000 0.851 106 A CB 0.285 19.274 19.000 -0.018 0.000 1.172 106 A HN 0.478 nan 8.150 nan 0.000 0.508 107 K N 2.292 122.604 120.400 -0.147 0.000 2.397 107 K HA 0.591 4.912 4.320 0.003 0.000 0.253 107 K C -1.645 174.747 176.600 -0.347 0.000 0.932 107 K CA -0.445 55.655 56.287 -0.312 0.000 0.795 107 K CB 1.987 34.159 32.500 -0.546 0.000 1.159 107 K HN 0.327 nan 8.250 nan 0.000 0.424 108 V N 6.183 125.938 119.914 -0.264 0.000 2.288 108 V HA 0.302 4.423 4.120 0.003 0.000 0.266 108 V C -0.522 175.483 176.094 -0.149 0.000 1.048 108 V CA -0.597 61.620 62.300 -0.137 0.000 0.842 108 V CB -0.561 31.234 31.823 -0.046 0.000 1.064 108 V HN 0.637 nan 8.190 nan 0.000 0.472 109 F N 5.844 125.806 119.950 0.021 0.000 2.553 109 F HA 0.237 4.766 4.527 0.002 0.000 0.356 109 F C -1.531 174.276 175.800 0.012 0.000 1.142 109 F CA -1.996 56.015 58.000 0.018 0.000 1.322 109 F CB -0.215 38.798 39.000 0.022 0.000 1.126 109 F HN 0.306 nan 8.300 nan 0.000 0.599 110 P HA 0.089 nan 4.420 nan 0.000 0.262 110 P C 0.687 178.048 177.300 0.102 0.000 1.182 110 P CA 1.220 64.383 63.100 0.105 0.000 0.761 110 P CB 0.350 32.100 31.700 0.083 0.000 0.795 111 G N 2.386 111.229 108.800 0.072 0.000 2.195 111 G HA2 -0.261 3.701 3.960 0.003 0.000 0.246 111 G HA3 -0.261 3.701 3.960 0.003 0.000 0.246 111 G C 0.375 175.315 174.900 0.066 0.000 0.984 111 G CA -0.196 44.939 45.100 0.059 0.000 0.633 111 G HN 0.490 nan 8.290 nan 0.000 0.525 112 L N 0.870 122.149 121.223 0.093 0.000 2.769 112 L HA 0.460 4.802 4.340 0.003 0.000 0.240 112 L C 1.886 178.798 176.870 0.070 0.000 1.163 112 L CA 0.663 55.559 54.840 0.094 0.000 0.962 112 L CB 0.597 42.752 42.059 0.159 0.000 1.258 112 L HN 0.230 nan 8.230 nan 0.000 0.513 113 E N 0.228 120.459 120.200 0.052 0.000 2.118 113 E HA -0.240 4.112 4.350 0.003 0.000 0.195 113 E C 2.096 178.714 176.600 0.030 0.000 0.992 113 E CA 1.235 57.656 56.400 0.034 0.000 0.804 113 E CB -0.206 29.509 29.700 0.025 0.000 0.741 113 E HN 0.485 nan 8.360 nan 0.000 0.458 114 R N 0.833 121.352 120.500 0.030 0.000 2.154 114 R HA -0.158 4.184 4.340 0.003 0.000 0.248 114 R C 1.858 178.172 176.300 0.024 0.000 1.155 114 R CA 1.575 57.689 56.100 0.024 0.000 0.979 114 R CB -0.828 29.486 30.300 0.023 0.000 0.869 114 R HN 0.200 nan 8.270 nan 0.000 0.452 115 L N 0.968 122.210 121.223 0.031 0.000 2.376 115 L HA 0.057 4.398 4.340 0.003 0.000 0.219 115 L C 1.292 178.177 176.870 0.025 0.000 1.133 115 L CA 0.127 54.984 54.840 0.029 0.000 0.816 115 L CB -0.285 41.797 42.059 0.038 0.000 0.933 115 L HN 0.198 nan 8.230 nan 0.000 0.449 116 S N 0.310 116.025 115.700 0.025 0.000 2.580 116 S HA 0.176 4.647 4.470 0.003 0.000 0.274 116 S C -1.148 173.462 174.600 0.017 0.000 1.329 116 S CA -1.329 56.883 58.200 0.021 0.000 1.036 116 S CB 0.958 64.169 63.200 0.019 0.000 0.919 116 S HN -0.019 nan 8.310 nan 0.000 0.515 117 P HA 0.010 nan 4.420 nan 0.000 0.222 117 P C 0.199 177.507 177.300 0.012 0.000 1.147 117 P CA 0.697 63.805 63.100 0.012 0.000 0.790 117 P CB -0.044 31.663 31.700 0.011 0.000 0.780 118 L N -0.156 121.075 121.223 0.014 0.000 2.466 118 L HA 0.189 4.531 4.340 0.003 0.000 0.257 118 L C 1.121 177.999 176.870 0.013 0.000 1.189 118 L CA -0.771 54.077 54.840 0.014 0.000 0.813 118 L CB 0.156 42.225 42.059 0.017 0.000 1.118 118 L HN -0.194 nan 8.230 nan 0.000 0.471 119 K N 0.678 121.085 120.400 0.011 0.000 2.355 119 K HA -0.025 4.297 4.320 0.003 0.000 0.270 119 K C 0.703 177.309 176.600 0.009 0.000 1.003 119 K CA -0.161 56.132 56.287 0.010 0.000 0.957 119 K CB 0.812 33.317 32.500 0.008 0.000 0.939 119 K HN 0.428 nan 8.250 nan 0.000 0.482 120 E N 2.029 122.234 120.200 0.009 0.000 2.095 120 E HA -0.294 4.058 4.350 0.003 0.000 0.212 120 E C 1.134 177.737 176.600 0.006 0.000 1.044 120 E CA 2.251 58.657 56.400 0.009 0.000 0.857 120 E CB 0.085 29.791 29.700 0.009 0.000 0.764 120 E HN 0.533 nan 8.360 nan 0.000 0.462 121 E N -0.536 119.665 120.200 0.003 0.000 2.268 121 E HA -0.090 4.262 4.350 0.003 0.000 0.195 121 E C 1.936 178.534 176.600 -0.004 0.000 0.995 121 E CA 0.941 57.340 56.400 -0.002 0.000 0.836 121 E CB -0.068 29.630 29.700 -0.003 0.000 0.763 121 E HN 0.434 nan 8.360 nan 0.000 0.491 122 I N 0.175 120.746 120.570 0.001 0.000 2.731 122 I HA 0.000 4.172 4.170 0.003 0.000 0.260 122 I C 2.160 178.280 176.117 0.004 0.000 1.138 122 I CA 0.615 61.916 61.300 0.003 0.000 1.461 122 I CB -0.066 37.941 38.000 0.011 0.000 1.128 122 I HN 0.098 nan 8.210 nan 0.000 0.438 123 A N 0.776 123.600 122.820 0.005 0.000 1.968 123 A HA -0.099 4.222 4.320 0.003 0.000 0.217 123 A C 1.583 179.165 177.584 -0.004 0.000 1.169 123 A CA 0.296 52.336 52.037 0.004 0.000 0.638 123 A CB -0.415 18.590 19.000 0.009 0.000 0.812 123 A HN 0.293 nan 8.150 nan 0.000 0.446 124 R N -0.404 120.094 120.500 -0.004 0.000 2.537 124 R HA 0.243 4.585 4.340 0.003 0.000 0.281 124 R C 1.214 177.502 176.300 -0.019 0.000 0.988 124 R CA 1.073 57.169 56.100 -0.007 0.000 1.077 124 R CB -0.207 30.089 30.300 -0.006 0.000 0.932 124 R HN 0.816 nan 8.270 nan 0.000 0.409 125 G N 2.393 111.178 108.800 -0.025 0.000 2.179 125 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 125 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 125 G C 0.075 174.947 174.900 -0.047 0.000 0.977 125 G CA 0.118 45.196 45.100 -0.037 0.000 0.641 125 G HN 0.565 nan 8.290 nan 0.000 0.533 126 V N 1.376 121.264 119.914 -0.043 0.000 2.540 126 V HA 0.436 4.558 4.120 0.003 0.000 0.297 126 V C 0.369 176.422 176.094 -0.069 0.000 1.024 126 V CA 1.247 63.527 62.300 -0.034 0.000 1.105 126 V CB 1.542 33.354 31.823 -0.018 0.000 0.938 126 V HN 0.432 nan 8.190 nan 0.000 0.482 127 D N 4.225 124.599 120.400 -0.043 0.000 2.752 127 D HA 0.168 4.809 4.640 0.003 0.000 0.242 127 D C -1.174 175.120 176.300 -0.011 0.000 1.295 127 D CA -0.150 53.811 54.000 -0.064 0.000 0.846 127 D CB 1.319 42.069 40.800 -0.083 0.000 1.454 127 D HN 0.324 nan 8.370 nan 0.000 0.535 128 V N 2.805 122.721 119.914 0.003 0.000 2.555 128 V HA 0.710 4.831 4.120 0.003 0.000 0.302 128 V C -1.182 174.916 176.094 0.006 0.000 1.038 128 V CA -0.802 61.519 62.300 0.035 0.000 0.887 128 V CB 1.725 33.586 31.823 0.063 0.000 0.991 128 V HN 0.383 nan 8.190 nan 0.000 0.434 129 L N 7.912 129.139 121.223 0.007 0.000 2.305 129 L HA 0.629 4.971 4.340 0.003 0.000 0.284 129 L C -0.759 176.091 176.870 -0.033 0.000 1.013 129 L CA -0.101 54.734 54.840 -0.009 0.000 0.819 129 L CB 1.356 43.419 42.059 0.006 0.000 1.227 129 L HN 0.517 nan 8.230 nan 0.000 0.417 130 I N 6.527 127.074 120.570 -0.039 0.000 2.315 130 I HA 0.319 4.490 4.170 0.003 0.000 0.291 130 I C -0.241 175.850 176.117 -0.043 0.000 1.006 130 I CA -0.487 60.785 61.300 -0.047 0.000 1.265 130 I CB 1.361 39.334 38.000 -0.045 0.000 1.387 130 I HN 0.287 nan 8.210 nan 0.000 0.475 131 V N 7.664 127.557 119.914 -0.035 0.000 2.384 131 V HA 0.446 4.568 4.120 0.003 0.000 0.287 131 V C 0.299 176.408 176.094 0.025 0.000 1.020 131 V CA -0.780 61.506 62.300 -0.023 0.000 0.850 131 V CB 1.914 33.720 31.823 -0.028 0.000 0.987 131 V HN 0.681 nan 8.190 nan 0.000 0.436 132 R N 3.529 124.049 120.500 0.033 0.000 2.437 132 R HA 0.348 4.690 4.340 0.003 0.000 0.310 132 R C -0.212 176.168 176.300 0.133 0.000 0.955 132 R CA -0.618 55.526 56.100 0.072 0.000 0.851 132 R CB 1.290 31.620 30.300 0.050 0.000 1.161 132 R HN 0.708 nan 8.270 nan 0.000 0.446 133 E N 4.991 125.316 120.200 0.210 0.000 2.366 133 E HA -0.035 4.317 4.350 0.003 0.000 0.266 133 E C 0.166 176.935 176.600 0.282 0.000 1.015 133 E CA 0.294 56.877 56.400 0.305 0.000 0.906 133 E CB 0.921 30.874 29.700 0.422 0.000 0.979 133 E HN 0.702 nan 8.360 nan 0.000 0.443 134 L N 2.941 124.332 121.223 0.281 0.000 2.470 134 L HA -0.021 4.321 4.340 0.003 0.000 0.219 134 L C 1.917 178.982 176.870 0.325 0.000 1.071 134 L CA 1.105 56.101 54.840 0.260 0.000 0.850 134 L CB 0.173 42.330 42.059 0.165 0.000 1.040 134 L HN 0.532 nan 8.230 nan 0.000 0.475 135 T N -4.102 110.612 114.554 0.267 0.000 3.023 135 T HA 0.291 4.643 4.350 0.003 0.000 0.253 135 T C 0.742 175.466 174.700 0.041 0.000 1.038 135 T CA 0.213 62.340 62.100 0.045 0.000 0.962 135 T CB 0.593 69.462 68.868 0.000 0.000 1.018 135 T HN 0.174 nan 8.240 nan 0.000 0.521 136 G N -0.338 108.620 108.800 0.264 0.000 3.209 136 G HA2 0.657 4.619 3.960 0.003 0.000 0.236 136 G HA3 0.657 4.619 3.960 0.003 0.000 0.236 136 G C 0.322 175.116 174.900 -0.177 0.000 1.329 136 G CA -0.315 44.819 45.100 0.058 0.000 1.015 136 G HN 0.946 nan 8.290 nan 0.000 0.571 137 G N -1.180 107.083 108.800 -0.895 0.000 2.750 137 G HA2 -0.155 3.807 3.960 0.003 0.000 0.228 137 G HA3 -0.155 3.807 3.960 0.003 0.000 0.228 137 G C 1.091 175.807 174.900 -0.306 0.000 1.367 137 G CA 0.266 44.917 45.100 -0.747 0.000 0.871 137 G HN 1.383 nan 8.290 nan 0.000 0.560 138 I N -0.792 119.604 120.570 -0.290 0.000 2.300 138 I HA -0.240 3.932 4.170 0.003 0.000 0.252 138 I C 2.498 178.574 176.117 -0.067 0.000 1.119 138 I CA 2.209 63.411 61.300 -0.163 0.000 1.384 138 I CB -0.158 37.744 38.000 -0.164 0.000 1.062 138 I HN 0.575 nan 8.210 nan 0.000 0.426 139 Y N -0.320 119.800 120.300 -0.299 0.000 2.384 139 Y HA -0.188 4.363 4.550 0.003 0.000 0.289 139 Y C 1.681 177.130 175.900 -0.752 0.000 1.152 139 Y CA 1.083 58.857 58.100 -0.543 0.000 1.258 139 Y CB -0.728 37.308 38.460 -0.708 0.000 0.979 139 Y HN 0.259 nan 8.280 nan 0.000 0.549 140 F N -1.803 118.179 119.950 0.053 0.000 2.817 140 F HA 0.395 4.924 4.527 0.003 0.000 0.333 140 F C 1.658 177.444 175.800 -0.023 0.000 1.085 140 F CA -0.608 57.398 58.000 0.009 0.000 1.170 140 F CB -0.323 38.678 39.000 0.001 0.000 1.066 140 F HN -0.228 nan 8.300 nan 0.000 0.564 141 G N 1.401 110.243 108.800 0.069 0.000 2.432 141 G HA2 0.293 4.255 3.960 0.003 0.000 0.239 141 G HA3 0.293 4.255 3.960 0.003 0.000 0.239 141 G C -0.128 174.803 174.900 0.052 0.000 1.291 141 G CA -0.140 44.980 45.100 0.033 0.000 0.863 141 G HN -0.011 nan 8.290 nan 0.000 0.560 142 E N 1.857 122.090 120.200 0.056 0.000 2.207 142 E HA 0.351 4.703 4.350 0.003 0.000 0.270 142 E C -2.147 174.497 176.600 0.073 0.000 0.927 142 E CA -1.622 54.823 56.400 0.075 0.000 0.799 142 E CB 2.157 31.895 29.700 0.063 0.000 1.172 142 E HN 0.320 nan 8.360 nan 0.000 0.404 143 P HA 0.228 nan 4.420 nan 0.000 0.274 143 P C -0.641 176.853 177.300 0.323 0.000 1.237 143 P CA -0.295 62.932 63.100 0.212 0.000 0.793 143 P CB 0.722 32.537 31.700 0.191 0.000 0.977 144 R N -0.163 120.529 120.500 0.320 0.000 2.560 144 R HA 0.768 5.110 4.340 0.003 0.000 0.267 144 R C -0.955 175.181 176.300 -0.273 0.000 1.150 144 R CA -0.871 55.227 56.100 -0.003 0.000 0.997 144 R CB 1.056 31.333 30.300 -0.039 0.000 1.250 144 R HN 0.682 nan 8.270 nan 0.000 0.433 145 G N 1.619 109.707 108.800 -1.186 0.000 2.488 145 G HA2 0.502 4.464 3.960 0.003 0.000 0.301 145 G HA3 0.502 4.464 3.960 0.003 0.000 0.301 145 G C -1.866 172.087 174.900 -1.579 0.000 1.339 145 G CA -0.984 43.440 45.100 -1.126 0.000 0.803 145 G HN 0.472 nan 8.290 nan 0.000 0.482 146 M N 1.666 120.723 119.600 -0.905 0.000 2.204 146 M HA 0.519 5.001 4.480 0.003 0.000 0.293 146 M C 0.296 176.448 176.300 -0.246 0.000 0.994 146 M CA -0.652 54.316 55.300 -0.555 0.000 0.925 146 M CB 2.017 34.438 32.600 -0.299 0.000 1.577 146 M HN 0.897 nan 8.290 nan 0.000 0.439 147 S N 2.357 118.045 115.700 -0.021 0.000 2.677 147 S HA 0.419 4.891 4.470 0.003 0.000 0.290 147 S C 0.610 175.243 174.600 0.055 0.000 1.124 147 S CA -0.474 57.801 58.200 0.125 0.000 1.017 147 S CB 1.262 64.631 63.200 0.282 0.000 1.215 147 S HN 0.802 nan 8.310 nan 0.000 0.524 148 E N -0.273 119.964 120.200 0.061 0.000 2.190 148 E HA 0.125 4.476 4.350 0.003 0.000 0.191 148 E C 1.743 178.366 176.600 0.039 0.000 0.978 148 E CA 0.793 57.214 56.400 0.034 0.000 0.839 148 E CB -0.046 29.671 29.700 0.028 0.000 0.787 148 E HN 0.729 nan 8.360 nan 0.000 0.473 149 A N 1.161 124.018 122.820 0.061 0.000 2.267 149 A HA 0.059 4.381 4.320 0.003 0.000 0.213 149 A C 0.488 178.118 177.584 0.077 0.000 1.192 149 A CA 0.365 52.437 52.037 0.057 0.000 0.851 149 A CB 0.171 19.202 19.000 0.051 0.000 0.881 149 A HN 0.315 nan 8.150 nan 0.000 0.494 150 E N -2.679 117.589 120.200 0.115 0.000 2.417 150 E HA 0.656 5.007 4.350 0.003 0.000 0.280 150 E C -1.137 175.567 176.600 0.174 0.000 1.112 150 E CA -0.627 55.866 56.400 0.155 0.000 0.863 150 E CB 0.633 30.456 29.700 0.204 0.000 1.346 150 E HN 0.565 nan 8.360 nan 0.000 0.443 151 A N 0.577 123.494 122.820 0.162 0.000 2.572 151 A HA 0.810 5.132 4.320 0.003 0.000 0.295 151 A C -2.133 175.538 177.584 0.146 0.000 1.072 151 A CA -0.585 51.422 52.037 -0.050 0.000 0.691 151 A CB 0.961 19.855 19.000 -0.177 0.000 1.291 151 A HN 0.807 nan 8.150 nan 0.000 0.404 152 W N 0.726 122.017 121.300 -0.015 0.000 3.129 152 W HA 0.775 5.436 4.660 0.003 0.000 0.333 152 W C -1.239 175.268 176.519 -0.019 0.000 1.141 152 W CA -0.712 56.623 57.345 -0.016 0.000 1.224 152 W CB 0.783 30.234 29.460 -0.015 0.000 1.393 152 W HN 0.626 nan 8.180 nan 0.000 0.499 153 N N 0.640 119.404 118.700 0.106 0.000 2.312 153 N HA 0.730 5.471 4.740 0.003 0.000 0.296 153 N C -1.377 174.191 175.510 0.095 0.000 1.193 153 N CA -0.881 52.201 53.050 0.053 0.000 0.773 153 N CB 2.451 40.928 38.487 -0.017 0.000 1.435 153 N HN 0.401 nan 8.380 nan 0.000 0.484 154 T N 0.108 114.701 114.554 0.066 0.000 2.809 154 T HA 0.253 4.605 4.350 0.003 0.000 0.284 154 T C -0.651 174.037 174.700 -0.021 0.000 0.992 154 T CA -0.569 61.554 62.100 0.039 0.000 0.957 154 T CB 0.914 69.813 68.868 0.052 0.000 0.942 154 T HN 0.490 nan 8.240 nan 0.000 0.439 155 E N 3.208 123.382 120.200 -0.043 0.000 2.259 155 E HA 0.376 4.727 4.350 0.003 0.000 0.281 155 E C -0.351 176.194 176.600 -0.091 0.000 1.037 155 E CA -0.565 55.777 56.400 -0.097 0.000 0.854 155 E CB 0.721 30.363 29.700 -0.097 0.000 1.051 155 E HN 0.407 nan 8.360 nan 0.000 0.409 156 R N 4.296 124.693 120.500 -0.171 0.000 2.510 156 R HA 0.294 4.635 4.340 0.003 0.000 0.294 156 R C -1.840 174.315 176.300 -0.243 0.000 1.056 156 R CA -0.688 55.328 56.100 -0.140 0.000 0.918 156 R CB 0.950 31.188 30.300 -0.102 0.000 1.187 156 R HN 0.576 nan 8.270 nan 0.000 0.437 157 Y N 0.600 120.921 120.300 0.035 0.000 2.462 157 Y HA 0.330 4.881 4.550 0.003 0.000 0.346 157 Y C 0.220 176.139 175.900 0.032 0.000 0.976 157 Y CA -0.473 57.698 58.100 0.118 0.000 1.044 157 Y CB 2.430 41.081 38.460 0.319 0.000 1.230 157 Y HN 0.554 nan 8.280 nan 0.000 0.455 158 S N 1.714 117.588 115.700 0.290 0.000 2.651 158 S HA 0.369 4.841 4.470 0.003 0.000 0.291 158 S C 0.994 175.814 174.600 0.367 0.000 1.141 158 S CA -0.850 57.477 58.200 0.212 0.000 1.027 158 S CB 2.004 65.265 63.200 0.102 0.000 1.043 158 S HN 0.786 nan 8.310 nan 0.000 0.530 159 K N 1.419 122.074 120.400 0.425 0.000 2.044 159 K HA -0.041 4.281 4.320 0.003 0.000 0.210 159 K C -0.876 175.735 176.600 0.019 0.000 1.049 159 K CA 1.808 58.242 56.287 0.245 0.000 0.927 159 K CB -1.158 31.476 32.500 0.224 0.000 0.713 159 K HN 0.542 nan 8.250 nan 0.000 0.443 160 P HA -0.137 nan 4.420 nan 0.000 0.217 160 P C 0.498 177.723 177.300 -0.126 0.000 1.150 160 P CA 1.408 64.467 63.100 -0.069 0.000 0.832 160 P CB 0.026 31.692 31.700 -0.058 0.000 0.787 161 E N -0.149 120.021 120.200 -0.050 0.000 2.058 161 E HA -0.126 4.225 4.350 0.003 0.000 0.194 161 E C 2.077 178.583 176.600 -0.157 0.000 0.997 161 E CA 1.339 57.711 56.400 -0.047 0.000 0.801 161 E CB -0.627 29.204 29.700 0.219 0.000 0.746 161 E HN 0.026 nan 8.360 nan 0.000 0.450 162 V N 1.182 120.958 119.914 -0.230 0.000 2.407 162 V HA -0.248 3.874 4.120 0.003 0.000 0.248 162 V C 1.974 177.784 176.094 -0.473 0.000 1.055 162 V CA 1.872 63.803 62.300 -0.614 0.000 1.049 162 V CB -0.494 30.843 31.823 -0.809 0.000 0.662 162 V HN 0.227 nan 8.190 nan 0.000 0.455 163 E N 0.527 120.541 120.200 -0.310 0.000 2.051 163 E HA -0.226 4.125 4.350 0.003 0.000 0.192 163 E C 2.444 178.945 176.600 -0.166 0.000 0.991 163 E CA 1.501 57.764 56.400 -0.228 0.000 0.799 163 E CB -0.204 29.393 29.700 -0.171 0.000 0.748 163 E HN 0.690 nan 8.360 nan 0.000 0.449 164 R N 0.635 120.998 120.500 -0.229 0.000 2.075 164 R HA -0.048 4.293 4.340 0.003 0.000 0.232 164 R C 2.385 178.730 176.300 0.076 0.000 1.126 164 R CA 1.257 57.235 56.100 -0.204 0.000 0.963 164 R CB -0.899 28.967 30.300 -0.724 0.000 0.858 164 R HN 0.081 nan 8.270 nan 0.000 0.435 165 V N 1.491 121.432 119.914 0.045 0.000 2.427 165 V HA -0.117 4.005 4.120 0.003 0.000 0.248 165 V C 2.462 178.619 176.094 0.104 0.000 1.051 165 V CA 1.816 64.250 62.300 0.223 0.000 1.048 165 V CB -0.350 31.607 31.823 0.224 0.000 0.666 165 V HN 0.492 nan 8.190 nan 0.000 0.456 166 A N 0.211 123.024 122.820 -0.011 0.000 1.883 166 A HA -0.275 4.047 4.320 0.003 0.000 0.217 166 A C 2.311 180.001 177.584 0.176 0.000 1.186 166 A CA 2.184 54.256 52.037 0.057 0.000 0.624 166 A CB -0.697 18.287 19.000 -0.026 0.000 0.822 166 A HN 0.588 nan 8.150 nan 0.000 0.444 167 R N -0.876 119.691 120.500 0.112 0.000 2.091 167 R HA -0.106 4.236 4.340 0.003 0.000 0.238 167 R C 2.065 178.411 176.300 0.078 0.000 1.136 167 R CA 1.507 57.670 56.100 0.105 0.000 0.959 167 R CB -0.588 29.795 30.300 0.138 0.000 0.856 167 R HN 0.409 nan 8.270 nan 0.000 0.437 168 V N 0.841 120.821 119.914 0.111 0.000 2.343 168 V HA -0.254 3.867 4.120 0.003 0.000 0.247 168 V C 2.428 178.517 176.094 -0.009 0.000 1.051 168 V CA 1.975 64.312 62.300 0.062 0.000 1.036 168 V CB -0.677 31.181 31.823 0.058 0.000 0.654 168 V HN 0.429 nan 8.190 nan 0.000 0.451 169 A N -0.673 122.127 122.820 -0.033 0.000 1.940 169 A HA -0.201 4.121 4.320 0.003 0.000 0.219 169 A C 2.039 179.461 177.584 -0.270 0.000 1.176 169 A CA 1.906 53.854 52.037 -0.148 0.000 0.631 169 A CB -0.692 18.193 19.000 -0.190 0.000 0.814 169 A HN 0.487 nan 8.150 nan 0.000 0.446 170 F N 0.029 119.796 119.950 -0.305 0.000 2.163 170 F HA -0.093 4.435 4.527 0.002 0.000 0.297 170 F C 2.532 178.107 175.800 -0.375 0.000 1.094 170 F CA 1.440 59.128 58.000 -0.520 0.000 1.290 170 F CB -0.182 38.069 39.000 -1.249 0.000 1.017 170 F HN 0.125 nan 8.300 nan 0.000 0.483 171 E N 0.547 120.688 120.200 -0.099 0.000 2.049 171 E HA -0.268 4.084 4.350 0.003 0.000 0.198 171 E C 2.441 179.075 176.600 0.055 0.000 1.007 171 E CA 1.411 57.834 56.400 0.038 0.000 0.809 171 E CB -1.067 28.687 29.700 0.090 0.000 0.749 171 E HN 0.327 nan 8.360 nan 0.000 0.450 172 A N 1.301 124.150 122.820 0.050 0.000 1.917 172 A HA -0.213 4.109 4.320 0.003 0.000 0.219 172 A C 2.419 180.027 177.584 0.040 0.000 1.182 172 A CA 2.827 54.920 52.037 0.094 0.000 0.633 172 A CB -0.752 18.285 19.000 0.062 0.000 0.819 172 A HN 0.302 nan 8.150 nan 0.000 0.448 173 A N -0.365 122.432 122.820 -0.038 0.000 1.930 173 A HA -0.121 4.200 4.320 0.003 0.000 0.217 173 A C 2.226 179.822 177.584 0.020 0.000 1.175 173 A CA 1.655 53.668 52.037 -0.039 0.000 0.627 173 A CB -0.504 18.410 19.000 -0.142 0.000 0.815 173 A HN 0.637 nan 8.150 nan 0.000 0.443 174 R N 0.274 120.802 120.500 0.047 0.000 2.091 174 R HA -0.144 4.198 4.340 0.003 0.000 0.238 174 R C 1.599 177.936 176.300 0.062 0.000 1.136 174 R CA 1.916 58.065 56.100 0.082 0.000 0.959 174 R CB -0.312 30.066 30.300 0.131 0.000 0.856 174 R HN 0.432 nan 8.270 nan 0.000 0.437 175 K N -0.395 120.037 120.400 0.053 0.000 2.515 175 K HA -0.048 4.274 4.320 0.003 0.000 0.196 175 K C 1.259 177.876 176.600 0.029 0.000 1.038 175 K CA 0.720 57.027 56.287 0.034 0.000 0.967 175 K CB 0.207 32.717 32.500 0.016 0.000 0.780 175 K HN 0.254 nan 8.250 nan 0.000 0.483 176 R N -0.600 119.922 120.500 0.036 0.000 2.520 176 R HA 0.291 4.632 4.340 0.003 0.000 0.108 176 R C 0.781 177.100 176.300 0.031 0.000 1.329 176 R CA -0.504 55.616 56.100 0.032 0.000 1.130 176 R CB 0.257 30.579 30.300 0.037 0.000 0.965 176 R HN -0.208 nan 8.270 nan 0.000 0.405 177 R N 0.878 121.399 120.500 0.034 0.000 2.586 177 R HA 0.219 4.561 4.340 0.003 0.000 0.336 177 R C -0.591 175.745 176.300 0.060 0.000 1.060 177 R CA 0.097 56.218 56.100 0.036 0.000 1.079 177 R CB 0.413 30.725 30.300 0.020 0.000 1.317 177 R HN 0.305 nan 8.270 nan 0.000 0.568 178 K N 0.641 121.075 120.400 0.058 0.000 3.016 178 K HA -0.256 4.065 4.320 0.003 0.000 0.262 178 K C -0.721 175.932 176.600 0.089 0.000 1.043 178 K CA 0.973 57.300 56.287 0.067 0.000 0.761 178 K CB -1.491 31.055 32.500 0.076 0.000 1.230 178 K HN 0.438 nan 8.250 nan 0.000 0.485 179 H N -0.435 118.613 119.070 -0.038 0.000 2.689 179 H HA 0.436 4.994 4.556 0.003 0.000 0.346 179 H C -1.303 173.963 175.328 -0.104 0.000 1.037 179 H CA -0.598 55.419 56.048 -0.051 0.000 1.234 179 H CB 1.500 31.242 29.762 -0.033 0.000 1.572 179 H HN -0.063 nan 8.280 nan 0.000 0.524 180 V N 5.624 125.181 119.914 -0.595 0.000 2.555 180 V HA 0.338 4.460 4.120 0.003 0.000 0.302 180 V C -0.244 175.561 176.094 -0.481 0.000 1.038 180 V CA -0.779 61.218 62.300 -0.504 0.000 0.887 180 V CB 1.969 33.338 31.823 -0.756 0.000 0.991 180 V HN 0.518 nan 8.190 nan 0.000 0.434 181 V N 3.038 122.818 119.914 -0.223 0.000 2.448 181 V HA 0.532 4.653 4.120 0.003 0.000 0.295 181 V C 0.015 176.040 176.094 -0.116 0.000 1.025 181 V CA -0.325 61.898 62.300 -0.129 0.000 0.859 181 V CB 1.984 33.845 31.823 0.063 0.000 0.988 181 V HN 0.862 nan 8.190 nan 0.000 0.431 182 S N 3.966 119.609 115.700 -0.095 0.000 2.451 182 S HA 0.731 5.203 4.470 0.003 0.000 0.301 182 S C -0.800 173.867 174.600 0.113 0.000 1.116 182 S CA -0.456 57.798 58.200 0.091 0.000 1.093 182 S CB 1.304 64.644 63.200 0.233 0.000 1.017 182 S HN 0.490 nan 8.310 nan 0.000 0.482 183 V N 5.555 125.496 119.914 0.046 0.000 2.409 183 V HA 0.558 4.679 4.120 0.003 0.000 0.291 183 V C -0.579 175.441 176.094 -0.124 0.000 1.020 183 V CA -0.687 61.581 62.300 -0.054 0.000 0.848 183 V CB 1.363 33.110 31.823 -0.126 0.000 0.990 183 V HN 1.015 nan 8.190 nan 0.000 0.430 184 D N 3.543 123.930 120.400 -0.022 0.000 2.744 184 D HA 0.519 5.161 4.640 0.003 0.000 0.304 184 D C -0.468 175.919 176.300 0.145 0.000 1.179 184 D CA -0.969 53.065 54.000 0.058 0.000 1.024 184 D CB 1.611 42.492 40.800 0.135 0.000 1.453 184 D HN 0.207 nan 8.370 nan 0.000 0.529 185 K N -0.741 119.799 120.400 0.234 0.000 3.167 185 K HA 0.613 4.934 4.320 0.003 0.000 0.208 185 K C 0.449 177.116 176.600 0.112 0.000 1.159 185 K CA -0.142 56.226 56.287 0.134 0.000 1.018 185 K CB 0.007 32.589 32.500 0.136 0.000 0.927 185 K HN 0.473 nan 8.250 nan 0.000 0.476 186 A N 0.750 123.718 122.820 0.246 0.000 2.070 186 A HA -0.160 4.162 4.320 0.003 0.000 0.220 186 A C 1.307 178.963 177.584 0.120 0.000 1.159 186 A CA 1.537 53.705 52.037 0.219 0.000 0.656 186 A CB -0.567 18.595 19.000 0.269 0.000 0.800 186 A HN 0.657 nan 8.150 nan 0.000 0.453 187 N N -0.717 117.960 118.700 -0.037 0.000 2.461 187 N HA 0.039 4.781 4.740 0.003 0.000 0.188 187 N C 0.656 176.105 175.510 -0.101 0.000 1.134 187 N CA 1.344 54.328 53.050 -0.110 0.000 0.878 187 N CB 0.139 38.425 38.487 -0.335 0.000 0.972 187 N HN 0.265 nan 8.380 nan 0.000 0.456 188 V N -0.932 118.940 119.914 -0.069 0.000 3.161 188 V HA 0.281 4.402 4.120 0.003 0.000 0.228 188 V C 0.373 176.474 176.094 0.012 0.000 1.415 188 V CA -0.027 62.250 62.300 -0.039 0.000 1.285 188 V CB 0.470 32.256 31.823 -0.061 0.000 1.100 188 V HN 0.066 nan 8.190 nan 0.000 0.478 189 L N 1.883 123.133 121.223 0.045 0.000 2.307 189 L HA 0.428 4.770 4.340 0.003 0.000 0.284 189 L C 1.557 178.488 176.870 0.101 0.000 1.023 189 L CA -0.505 54.378 54.840 0.072 0.000 0.810 189 L CB 1.662 43.776 42.059 0.093 0.000 1.231 189 L HN 0.273 nan 8.230 nan 0.000 0.423 190 E N 2.483 122.736 120.200 0.089 0.000 2.058 190 E HA -0.161 4.190 4.350 0.003 0.000 0.194 190 E C 1.840 178.547 176.600 0.179 0.000 0.997 190 E CA 1.130 57.598 56.400 0.114 0.000 0.801 190 E CB -0.547 29.196 29.700 0.072 0.000 0.746 190 E HN 0.491 nan 8.360 nan 0.000 0.450 191 V N 1.897 121.906 119.914 0.158 0.000 2.428 191 V HA -0.266 3.856 4.120 0.003 0.000 0.255 191 V C 2.439 178.750 176.094 0.361 0.000 1.080 191 V CA 2.108 64.559 62.300 0.252 0.000 1.083 191 V CB -1.328 30.615 31.823 0.199 0.000 0.665 191 V HN 0.469 nan 8.190 nan 0.000 0.461 192 G N -1.002 107.960 108.800 0.269 0.000 2.454 192 G HA2 -0.236 3.725 3.960 0.003 0.000 0.214 192 G HA3 -0.236 3.725 3.960 0.003 0.000 0.214 192 G C 1.420 176.500 174.900 0.300 0.000 1.217 192 G CA 0.749 46.016 45.100 0.278 0.000 0.799 192 G HN 0.500 nan 8.290 nan 0.000 0.538 193 E N -0.563 119.776 120.200 0.231 0.000 2.164 193 E HA -0.266 4.085 4.350 0.003 0.000 0.206 193 E C 2.055 178.790 176.600 0.224 0.000 1.032 193 E CA 1.480 57.995 56.400 0.191 0.000 0.832 193 E CB -0.284 29.512 29.700 0.161 0.000 0.742 193 E HN 0.413 nan 8.360 nan 0.000 0.460 194 F N 0.193 120.228 119.950 0.142 0.000 2.146 194 F HA -0.197 4.332 4.527 0.003 0.000 0.298 194 F C 2.083 177.967 175.800 0.140 0.000 1.096 194 F CA 1.621 59.693 58.000 0.121 0.000 1.275 194 F CB -0.370 38.706 39.000 0.127 0.000 1.008 194 F HN 0.225 nan 8.300 nan 0.000 0.480 195 W N 2.104 123.466 121.300 0.104 0.000 2.333 195 W HA -0.256 4.406 4.660 0.003 0.000 0.316 195 W C 2.576 179.050 176.519 -0.074 0.000 1.215 195 W CA 2.363 59.694 57.345 -0.022 0.000 1.278 195 W CB -0.844 28.655 29.460 0.065 0.000 1.154 195 W HN 0.104 nan 8.180 nan 0.000 0.486 196 R N 1.282 121.936 120.500 0.257 0.000 2.073 196 R HA -0.217 4.125 4.340 0.003 0.000 0.234 196 R C 2.575 178.818 176.300 -0.094 0.000 1.134 196 R CA 2.538 58.684 56.100 0.076 0.000 0.952 196 R CB -0.639 29.628 30.300 -0.055 0.000 0.850 196 R HN 0.198 nan 8.270 nan 0.000 0.433 197 K N -0.527 119.807 120.400 -0.110 0.000 2.057 197 K HA -0.090 4.232 4.320 0.003 0.000 0.207 197 K C 1.701 178.182 176.600 -0.198 0.000 1.049 197 K CA 1.959 58.164 56.287 -0.136 0.000 0.931 197 K CB -0.424 32.017 32.500 -0.098 0.000 0.714 197 K HN 0.062 nan 8.250 nan 0.000 0.440 198 T N 1.478 115.821 114.554 -0.352 0.000 2.708 198 T HA -0.090 4.262 4.350 0.003 0.000 0.266 198 T C 2.084 176.608 174.700 -0.294 0.000 1.037 198 T CA 1.589 63.439 62.100 -0.417 0.000 1.146 198 T CB -0.268 68.194 68.868 -0.677 0.000 0.865 198 T HN 0.071 nan 8.240 nan 0.000 0.435 199 V N 1.407 121.163 119.914 -0.263 0.000 2.427 199 V HA -0.122 3.999 4.120 0.003 0.000 0.248 199 V C 2.616 178.739 176.094 0.048 0.000 1.051 199 V CA 1.664 63.905 62.300 -0.097 0.000 1.048 199 V CB -0.647 31.181 31.823 0.009 0.000 0.666 199 V HN 0.379 nan 8.190 nan 0.000 0.456 200 E N 0.863 121.117 120.200 0.090 0.000 2.097 200 E HA -0.280 4.072 4.350 0.003 0.000 0.196 200 E C 2.074 178.675 176.600 0.002 0.000 1.000 200 E CA 1.971 58.442 56.400 0.119 0.000 0.804 200 E CB -0.250 29.499 29.700 0.081 0.000 0.740 200 E HN 0.658 nan 8.360 nan 0.000 0.454 201 E N -0.566 119.595 120.200 -0.065 0.000 2.072 201 E HA -0.093 4.259 4.350 0.003 0.000 0.191 201 E C 1.999 178.521 176.600 -0.131 0.000 0.985 201 E CA 1.360 57.702 56.400 -0.096 0.000 0.801 201 E CB -0.295 29.337 29.700 -0.113 0.000 0.750 201 E HN 0.173 nan 8.360 nan 0.000 0.452 202 V N 0.565 120.384 119.914 -0.157 0.000 2.392 202 V HA -0.225 3.897 4.120 0.003 0.000 0.249 202 V C 2.314 178.184 176.094 -0.373 0.000 1.059 202 V CA 1.900 64.076 62.300 -0.206 0.000 1.051 202 V CB -1.133 30.581 31.823 -0.182 0.000 0.658 202 V HN 0.516 nan 8.190 nan 0.000 0.455 203 G N -0.515 108.038 108.800 -0.410 0.000 2.443 203 G HA2 -0.217 3.744 3.960 0.003 0.000 0.219 203 G HA3 -0.217 3.744 3.960 0.003 0.000 0.219 203 G C 1.706 176.466 174.900 -0.234 0.000 1.131 203 G CA 0.367 45.146 45.100 -0.535 0.000 0.775 203 G HN 0.422 nan 8.290 nan 0.000 0.547 204 R N 0.014 120.418 120.500 -0.160 0.000 2.200 204 R HA -0.063 4.279 4.340 0.003 0.000 0.234 204 R C 2.555 178.743 176.300 -0.188 0.000 1.127 204 R CA 0.861 56.886 56.100 -0.125 0.000 0.989 204 R CB -0.233 30.007 30.300 -0.099 0.000 0.869 204 R HN 0.350 nan 8.270 nan 0.000 0.459 205 G N -1.003 107.617 108.800 -0.300 0.000 2.985 205 G HA2 -0.092 3.869 3.960 0.003 0.000 0.209 205 G HA3 -0.092 3.869 3.960 0.003 0.000 0.209 205 G C -0.138 174.226 174.900 -0.892 0.000 1.165 205 G CA -0.011 44.765 45.100 -0.540 0.000 0.776 205 G HN 0.236 nan 8.290 nan 0.000 0.541 206 Y N 0.258 120.423 120.300 -0.224 0.000 2.662 206 Y HA 0.298 4.849 4.550 0.002 0.000 0.358 206 Y C -1.679 174.206 175.900 -0.025 0.000 1.041 206 Y CA -2.247 55.796 58.100 -0.096 0.000 1.184 206 Y CB 1.976 40.411 38.460 -0.043 0.000 1.114 206 Y HN -0.004 nan 8.280 nan 0.000 0.650 207 P HA -0.101 nan 4.420 nan 0.000 0.234 207 P C 0.359 177.708 177.300 0.081 0.000 1.167 207 P CA 1.113 64.240 63.100 0.044 0.000 0.763 207 P CB 0.421 32.119 31.700 -0.003 0.000 0.835 208 D N -0.334 120.136 120.400 0.117 0.000 2.249 208 D HA -0.023 4.618 4.640 0.003 0.000 0.205 208 D C 0.709 177.092 176.300 0.138 0.000 0.962 208 D CA 0.337 54.405 54.000 0.114 0.000 0.860 208 D CB -0.710 40.158 40.800 0.112 0.000 0.955 208 D HN 0.034 nan 8.370 nan 0.000 0.505 209 V N 1.309 121.347 119.914 0.207 0.000 2.407 209 V HA 0.582 4.704 4.120 0.003 0.000 0.278 209 V C 0.688 176.887 176.094 0.175 0.000 1.037 209 V CA -1.288 61.131 62.300 0.198 0.000 0.900 209 V CB 0.902 32.910 31.823 0.309 0.000 0.983 209 V HN 0.306 nan 8.190 nan 0.000 0.459 210 A N 5.125 127.992 122.820 0.079 0.000 2.366 210 A HA 0.716 5.037 4.320 0.003 0.000 0.249 210 A C -0.620 176.890 177.584 -0.123 0.000 1.084 210 A CA -0.113 51.938 52.037 0.022 0.000 0.794 210 A CB 0.588 19.631 19.000 0.072 0.000 1.034 210 A HN 0.939 nan 8.150 nan 0.000 0.491 211 L N 0.288 121.442 121.223 -0.116 0.000 2.431 211 L HA 0.741 5.083 4.340 0.003 0.000 0.266 211 L C -0.592 176.117 176.870 -0.268 0.000 0.978 211 L CA -0.139 54.578 54.840 -0.204 0.000 0.822 211 L CB 2.004 44.076 42.059 0.021 0.000 1.310 211 L HN 0.904 nan 8.230 nan 0.000 0.409 212 E N 2.710 122.675 120.200 -0.392 0.000 2.383 212 E HA 0.449 4.800 4.350 0.003 0.000 0.275 212 E C -1.708 174.654 176.600 -0.396 0.000 0.918 212 E CA -0.696 55.545 56.400 -0.266 0.000 0.764 212 E CB 1.482 31.142 29.700 -0.066 0.000 1.252 212 E HN 0.762 nan 8.360 nan 0.000 0.449 213 H N 2.215 121.279 119.070 -0.010 0.000 2.529 213 H HA 0.377 4.935 4.556 0.003 0.000 0.348 213 H C -0.544 174.709 175.328 -0.124 0.000 1.079 213 H CA -0.654 55.372 56.048 -0.037 0.000 1.198 213 H CB 1.795 31.538 29.762 -0.031 0.000 1.521 213 H HN 0.466 nan 8.280 nan 0.000 0.514 214 Q N 1.855 121.640 119.800 -0.026 0.000 2.484 214 Q HA 0.297 4.639 4.340 0.003 0.000 0.285 214 Q C -1.030 174.877 176.000 -0.156 0.000 1.097 214 Q CA -1.140 54.569 55.803 -0.157 0.000 0.802 214 Q CB 2.395 31.137 28.738 0.007 0.000 1.444 214 Q HN 0.441 nan 8.270 nan 0.000 0.429 215 Y N 0.079 120.373 120.300 -0.011 0.000 2.299 215 Y HA 0.046 4.598 4.550 0.003 0.000 0.326 215 Y C 1.350 177.121 175.900 -0.216 0.000 1.164 215 Y CA -0.611 57.427 58.100 -0.103 0.000 1.234 215 Y CB 0.674 39.090 38.460 -0.073 0.000 1.219 215 Y HN 0.543 nan 8.280 nan 0.000 0.497 216 V N 2.656 122.434 119.914 -0.227 0.000 2.282 216 V HA -0.332 3.790 4.120 0.003 0.000 0.249 216 V C 1.685 177.602 176.094 -0.295 0.000 1.057 216 V CA 2.832 64.850 62.300 -0.469 0.000 1.032 216 V CB -0.352 30.755 31.823 -1.194 0.000 0.645 216 V HN 1.016 nan 8.190 nan 0.000 0.447 217 D N 0.956 121.228 120.400 -0.214 0.000 2.092 217 D HA -0.179 4.463 4.640 0.003 0.000 0.193 217 D C 2.161 178.367 176.300 -0.157 0.000 0.994 217 D CA 2.002 55.911 54.000 -0.151 0.000 0.828 217 D CB -1.126 39.609 40.800 -0.108 0.000 0.963 217 D HN 0.550 nan 8.370 nan 0.000 0.450 218 A N 0.608 123.360 122.820 -0.113 0.000 1.892 218 A HA -0.221 4.101 4.320 0.003 0.000 0.218 218 A C 2.329 179.611 177.584 -0.504 0.000 1.188 218 A CA 2.963 54.851 52.037 -0.249 0.000 0.631 218 A CB -0.876 18.105 19.000 -0.031 0.000 0.822 218 A HN 0.296 nan 8.150 nan 0.000 0.447 219 M N 0.076 119.528 119.600 -0.247 0.000 2.159 219 M HA -0.013 4.468 4.480 0.003 0.000 0.263 219 M C 2.115 178.291 176.300 -0.207 0.000 1.063 219 M CA 1.622 56.807 55.300 -0.193 0.000 1.110 219 M CB -0.682 31.810 32.600 -0.180 0.000 1.374 219 M HN 0.396 nan 8.290 nan 0.000 0.411 220 A N -0.046 122.656 122.820 -0.197 0.000 1.933 220 A HA -0.192 4.130 4.320 0.003 0.000 0.218 220 A C 2.165 179.679 177.584 -0.116 0.000 1.175 220 A CA 2.067 54.020 52.037 -0.140 0.000 0.628 220 A CB -0.695 18.232 19.000 -0.122 0.000 0.814 220 A HN 0.631 nan 8.150 nan 0.000 0.444 221 M N -1.291 118.203 119.600 -0.177 0.000 2.099 221 M HA -0.121 4.361 4.480 0.003 0.000 0.262 221 M C 2.097 178.373 176.300 -0.041 0.000 1.067 221 M CA 1.388 56.605 55.300 -0.138 0.000 1.124 221 M CB -0.859 31.620 32.600 -0.202 0.000 1.353 221 M HN 0.468 nan 8.290 nan 0.000 0.410 222 H N 0.146 119.261 119.070 0.075 0.000 2.456 222 H HA -0.047 4.511 4.556 0.003 0.000 0.296 222 H C 2.012 177.468 175.328 0.213 0.000 1.079 222 H CA 1.077 57.237 56.048 0.186 0.000 1.322 222 H CB -0.412 29.585 29.762 0.391 0.000 1.388 222 H HN 0.205 nan 8.280 nan 0.000 0.538 223 L N 0.362 121.691 121.223 0.176 0.000 2.275 223 L HA -0.077 4.265 4.340 0.003 0.000 0.215 223 L C 2.160 179.083 176.870 0.089 0.000 1.119 223 L CA 0.849 55.748 54.840 0.098 0.000 0.790 223 L CB -0.341 41.699 42.059 -0.032 0.000 0.919 223 L HN 0.047 nan 8.230 nan 0.000 0.443 224 V N -1.826 118.133 119.914 0.075 0.000 2.922 224 V HA 0.011 4.133 4.120 0.003 0.000 0.242 224 V C 2.336 178.469 176.094 0.064 0.000 1.094 224 V CA 0.618 62.949 62.300 0.052 0.000 1.106 224 V CB -0.120 31.717 31.823 0.023 0.000 0.799 224 V HN 0.285 nan 8.190 nan 0.000 0.474 225 R N 1.093 121.647 120.500 0.090 0.000 2.161 225 R HA 0.070 4.412 4.340 0.003 0.000 0.213 225 R C 0.840 177.185 176.300 0.074 0.000 1.055 225 R CA 1.250 57.398 56.100 0.079 0.000 0.996 225 R CB 0.184 30.542 30.300 0.098 0.000 0.901 225 R HN 0.594 nan 8.270 nan 0.000 0.456 226 S N -1.469 114.298 115.700 0.111 0.000 2.589 226 S HA 0.162 4.634 4.470 0.003 0.000 0.210 226 S C -2.194 172.460 174.600 0.089 0.000 0.803 226 S CA -0.887 57.344 58.200 0.051 0.000 1.061 226 S CB 0.938 64.126 63.200 -0.021 0.000 1.637 226 S HN -0.078 nan 8.310 nan 0.000 0.462 227 P HA -0.024 nan 4.420 nan 0.000 0.221 227 P C 1.508 178.902 177.300 0.157 0.000 1.145 227 P CA 1.451 64.713 63.100 0.269 0.000 0.795 227 P CB -0.120 31.672 31.700 0.154 0.000 0.775 228 A N 1.092 123.921 122.820 0.015 0.000 2.121 228 A HA -0.144 4.177 4.320 0.003 0.000 0.218 228 A C 2.190 179.694 177.584 -0.134 0.000 1.154 228 A CA 0.827 52.839 52.037 -0.041 0.000 0.679 228 A CB -1.041 17.930 19.000 -0.049 0.000 0.795 228 A HN 0.310 nan 8.150 nan 0.000 0.458 229 R N -1.867 118.457 120.500 -0.294 0.000 2.307 229 R HA 0.180 4.522 4.340 0.003 0.000 0.199 229 R C -0.461 175.488 176.300 -0.585 0.000 1.000 229 R CA 0.126 55.929 56.100 -0.494 0.000 1.023 229 R CB -0.386 29.550 30.300 -0.607 0.000 0.908 229 R HN 0.344 nan 8.270 nan 0.000 0.473 230 F N 0.292 120.191 119.950 -0.085 0.000 2.403 230 F HA 0.276 4.805 4.527 0.003 0.000 0.326 230 F C 1.035 176.818 175.800 -0.029 0.000 1.081 230 F CA -1.111 56.861 58.000 -0.046 0.000 1.041 230 F CB 1.123 40.119 39.000 -0.007 0.000 1.234 230 F HN -0.166 nan 8.300 nan 0.000 0.503 231 D N -0.176 120.371 120.400 0.246 0.000 3.013 231 D HA 0.178 4.820 4.640 0.003 0.000 0.235 231 D C -0.719 175.641 176.300 0.101 0.000 1.540 231 D CA 0.615 54.695 54.000 0.133 0.000 1.303 231 D CB 0.203 41.076 40.800 0.122 0.000 0.980 231 D HN 0.087 nan 8.370 nan 0.000 0.250 232 V N 1.475 121.428 119.914 0.064 0.000 2.547 232 V HA 0.558 4.680 4.120 0.003 0.000 0.299 232 V C -0.216 175.854 176.094 -0.041 0.000 1.040 232 V CA -0.747 61.541 62.300 -0.020 0.000 0.913 232 V CB 1.893 33.654 31.823 -0.103 0.000 0.992 232 V HN 0.142 nan 8.190 nan 0.000 0.449 233 V N 4.769 124.642 119.914 -0.069 0.000 2.487 233 V HA 0.569 4.690 4.120 0.003 0.000 0.298 233 V C -0.488 175.562 176.094 -0.074 0.000 1.028 233 V CA -0.586 61.654 62.300 -0.100 0.000 0.860 233 V CB 2.005 33.730 31.823 -0.162 0.000 0.991 233 V HN 0.596 nan 8.190 nan 0.000 0.427 234 V N 4.537 124.425 119.914 -0.043 0.000 2.656 234 V HA 0.916 5.038 4.120 0.003 0.000 0.307 234 V C -0.329 175.847 176.094 0.138 0.000 1.051 234 V CA 0.288 62.619 62.300 0.052 0.000 0.893 234 V CB 2.389 34.252 31.823 0.068 0.000 0.999 234 V HN 1.074 nan 8.190 nan 0.000 0.426 235 T N 3.161 117.797 114.554 0.138 0.000 2.718 235 T HA 0.605 4.957 4.350 0.003 0.000 0.306 235 T C 0.076 174.640 174.700 -0.227 0.000 1.485 235 T CA 0.195 62.235 62.100 -0.101 0.000 0.997 235 T CB 1.257 70.062 68.868 -0.105 0.000 1.504 235 T HN 1.199 nan 8.240 nan 0.000 0.497 236 G N 1.257 109.598 108.800 -0.765 0.000 2.653 236 G HA2 0.206 4.167 3.960 0.003 0.000 0.265 236 G HA3 0.206 4.167 3.960 0.003 0.000 0.265 236 G C 0.972 175.796 174.900 -0.127 0.000 1.237 236 G CA -0.093 44.697 45.100 -0.517 0.000 0.946 236 G HN 0.696 nan 8.290 nan 0.000 0.522 237 N N -0.611 118.100 118.700 0.018 0.000 2.028 237 N HA -0.132 4.610 4.740 0.003 0.000 0.194 237 N C 2.285 177.606 175.510 -0.315 0.000 1.050 237 N CA 1.448 54.446 53.050 -0.087 0.000 0.848 237 N CB -0.340 38.080 38.487 -0.112 0.000 1.038 237 N HN 0.507 nan 8.380 nan 0.000 0.423 238 I N -0.117 120.078 120.570 -0.625 0.000 2.226 238 I HA -0.252 3.919 4.170 0.003 0.000 0.245 238 I C 1.549 177.570 176.117 -0.160 0.000 1.100 238 I CA 1.148 62.096 61.300 -0.586 0.000 1.374 238 I CB -0.143 37.466 38.000 -0.652 0.000 1.057 238 I HN -0.024 nan 8.210 nan 0.000 0.413 239 F N 1.169 121.011 119.950 -0.181 0.000 2.171 239 F HA -0.052 4.477 4.527 0.003 0.000 0.300 239 F C 2.571 178.303 175.800 -0.114 0.000 1.090 239 F CA 1.032 58.946 58.000 -0.144 0.000 1.293 239 F CB -1.796 37.091 39.000 -0.188 0.000 1.013 239 F HN 0.103 nan 8.300 nan 0.000 0.486 240 G N -0.760 108.080 108.800 0.067 0.000 2.408 240 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 240 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 240 G C 1.468 176.395 174.900 0.044 0.000 1.150 240 G CA 0.976 46.098 45.100 0.036 0.000 0.776 240 G HN 0.280 nan 8.290 nan 0.000 0.542 241 D N 0.746 121.179 120.400 0.054 0.000 2.123 241 D HA -0.094 4.547 4.640 0.003 0.000 0.196 241 D C 2.507 178.852 176.300 0.075 0.000 0.992 241 D CA 0.719 54.775 54.000 0.093 0.000 0.833 241 D CB -0.191 40.717 40.800 0.180 0.000 0.954 241 D HN 0.386 nan 8.370 nan 0.000 0.455 242 I N -0.108 120.509 120.570 0.079 0.000 2.193 242 I HA -0.207 3.965 4.170 0.003 0.000 0.240 242 I C 2.517 178.646 176.117 0.019 0.000 1.084 242 I CA 0.582 61.916 61.300 0.056 0.000 1.365 242 I CB -0.175 37.869 38.000 0.072 0.000 1.064 242 I HN 0.032 nan 8.210 nan 0.000 0.410 243 L N 0.305 121.532 121.223 0.007 0.000 2.056 243 L HA -0.168 4.174 4.340 0.003 0.000 0.207 243 L C 2.797 179.649 176.870 -0.030 0.000 1.078 243 L CA 1.622 56.442 54.840 -0.034 0.000 0.749 243 L CB -0.719 41.301 42.059 -0.065 0.000 0.901 243 L HN 0.342 nan 8.230 nan 0.000 0.433 244 S N -0.960 114.732 115.700 -0.014 0.000 2.382 244 S HA -0.181 4.290 4.470 0.003 0.000 0.228 244 S C 1.535 176.132 174.600 -0.005 0.000 1.027 244 S CA 1.143 59.335 58.200 -0.013 0.000 0.991 244 S CB -0.408 62.788 63.200 -0.006 0.000 0.823 244 S HN 0.361 nan 8.310 nan 0.000 0.469 245 D N 1.612 122.016 120.400 0.005 0.000 2.117 245 D HA -0.017 4.625 4.640 0.003 0.000 0.197 245 D C 1.897 178.198 176.300 0.001 0.000 0.987 245 D CA 0.669 54.674 54.000 0.008 0.000 0.829 245 D CB -0.441 40.369 40.800 0.017 0.000 0.961 245 D HN 0.282 nan 8.370 nan 0.000 0.460 246 L N 0.624 121.843 121.223 -0.007 0.000 1.970 246 L HA -0.222 4.120 4.340 0.003 0.000 0.212 246 L C 2.268 179.130 176.870 -0.013 0.000 1.071 246 L CA 1.670 56.502 54.840 -0.013 0.000 0.751 246 L CB -0.368 41.674 42.059 -0.028 0.000 0.889 246 L HN -0.017 nan 8.230 nan 0.000 0.432 247 A N -0.380 122.427 122.820 -0.022 0.000 1.978 247 A HA -0.247 4.074 4.320 0.003 0.000 0.220 247 A C 2.395 179.975 177.584 -0.006 0.000 1.170 247 A CA 2.057 54.083 52.037 -0.018 0.000 0.636 247 A CB -0.738 18.243 19.000 -0.031 0.000 0.810 247 A HN 0.699 nan 8.150 nan 0.000 0.448 248 S N 0.030 115.729 115.700 -0.002 0.000 2.428 248 S HA -0.091 4.381 4.470 0.003 0.000 0.230 248 S C 1.662 176.269 174.600 0.012 0.000 1.014 248 S CA 1.212 59.416 58.200 0.007 0.000 0.957 248 S CB -1.104 62.102 63.200 0.010 0.000 0.784 248 S HN 1.057 nan 8.310 nan 0.000 0.499 249 V N -1.179 118.741 119.914 0.010 0.000 3.305 249 V HA 0.136 4.258 4.120 0.003 0.000 0.269 249 V C 2.008 178.111 176.094 0.014 0.000 1.157 249 V CA 0.569 62.877 62.300 0.013 0.000 1.157 249 V CB -1.059 30.770 31.823 0.010 0.000 0.772 249 V HN 0.290 nan 8.190 nan 0.000 0.498 250 L N 0.758 121.987 121.223 0.011 0.000 2.027 250 L HA 0.113 4.455 4.340 0.003 0.000 0.206 250 L C 0.181 177.058 176.870 0.012 0.000 1.074 250 L CA 2.016 56.862 54.840 0.010 0.000 0.745 250 L CB -2.091 39.972 42.059 0.008 0.000 0.898 250 L HN 0.322 nan 8.230 nan 0.000 0.433 251 P HA -0.024 nan 4.420 nan 0.000 0.222 251 P C 0.884 178.207 177.300 0.039 0.000 1.147 251 P CA 1.578 64.692 63.100 0.024 0.000 0.790 251 P CB -0.000 31.721 31.700 0.035 0.000 0.780 252 G N -1.038 107.780 108.800 0.031 0.000 2.143 252 G HA2 -0.193 3.769 3.960 0.003 0.000 0.248 252 G HA3 -0.193 3.769 3.960 0.003 0.000 0.248 252 G C 0.107 175.025 174.900 0.029 0.000 0.991 252 G CA 0.217 45.333 45.100 0.027 0.000 0.689 252 G HN 0.688 nan 8.290 nan 0.000 0.522 253 S N -1.292 114.430 115.700 0.036 0.000 2.603 253 S HA 0.498 4.970 4.470 0.003 0.000 0.274 253 S C 0.808 175.434 174.600 0.042 0.000 1.168 253 S CA 0.220 58.438 58.200 0.030 0.000 0.963 253 S CB 1.221 64.433 63.200 0.020 0.000 1.078 253 S HN 1.225 nan 8.310 nan 0.000 0.477 254 L N 5.661 126.908 121.223 0.040 0.000 2.129 254 L HA 0.144 4.485 4.340 0.003 0.000 0.212 254 L C 2.154 179.082 176.870 0.097 0.000 1.087 254 L CA 2.856 57.734 54.840 0.064 0.000 0.757 254 L CB -0.847 41.248 42.059 0.059 0.000 0.896 254 L HN 0.927 nan 8.230 nan 0.000 0.434 255 G N -1.234 107.605 108.800 0.065 0.000 2.679 255 G HA2 -0.103 3.859 3.960 0.003 0.000 0.212 255 G HA3 -0.103 3.859 3.960 0.003 0.000 0.212 255 G C 1.359 176.309 174.900 0.083 0.000 1.137 255 G CA 0.523 45.667 45.100 0.075 0.000 0.787 255 G HN 0.464 nan 8.290 nan 0.000 0.534 256 L N -0.251 121.026 121.223 0.089 0.000 2.567 256 L HA 0.350 4.692 4.340 0.003 0.000 0.225 256 L C 0.377 177.334 176.870 0.144 0.000 1.119 256 L CA -0.042 54.876 54.840 0.131 0.000 0.871 256 L CB 0.111 42.274 42.059 0.174 0.000 1.036 256 L HN 0.065 nan 8.230 nan 0.000 0.459 257 L N 2.529 123.817 121.223 0.108 0.000 2.262 257 L HA 0.395 4.736 4.340 0.003 0.000 0.288 257 L C -2.281 174.618 176.870 0.048 0.000 1.035 257 L CA -1.717 53.168 54.840 0.076 0.000 0.820 257 L CB 1.063 43.155 42.059 0.054 0.000 1.204 257 L HN -0.187 nan 8.230 nan 0.000 0.424 258 P HA 0.354 nan 4.420 nan 0.000 0.283 258 P C -1.062 176.256 177.300 0.030 0.000 1.278 258 P CA -0.707 62.425 63.100 0.053 0.000 0.834 258 P CB 2.050 33.812 31.700 0.103 0.000 1.150 259 S N -0.724 114.991 115.700 0.025 0.000 2.546 259 S HA 0.743 5.215 4.470 0.003 0.000 0.272 259 S C -1.611 172.959 174.600 -0.050 0.000 1.140 259 S CA -0.630 57.556 58.200 -0.023 0.000 0.920 259 S CB 0.670 63.837 63.200 -0.054 0.000 1.083 259 S HN 0.626 nan 8.310 nan 0.000 0.476 260 A N 2.621 125.348 122.820 -0.155 0.000 2.365 260 A HA 0.861 5.183 4.320 0.003 0.000 0.318 260 A C -0.573 176.756 177.584 -0.425 0.000 1.091 260 A CA -0.664 51.119 52.037 -0.422 0.000 0.763 260 A CB 1.878 20.630 19.000 -0.413 0.000 1.248 260 A HN 0.757 nan 8.150 nan 0.000 0.442 261 S N 1.287 116.658 115.700 -0.548 0.000 2.552 261 S HA 0.649 5.121 4.470 0.003 0.000 0.314 261 S C -0.714 173.602 174.600 -0.474 0.000 1.099 261 S CA -0.370 57.583 58.200 -0.412 0.000 1.070 261 S CB 0.516 63.541 63.200 -0.292 0.000 0.998 261 S HN 0.549 nan 8.310 nan 0.000 0.474 262 L N 2.408 123.356 121.223 -0.458 0.000 2.333 262 L HA 0.966 5.308 4.340 0.003 0.000 0.269 262 L C 0.709 177.147 176.870 -0.720 0.000 1.010 262 L CA -0.678 53.871 54.840 -0.486 0.000 0.818 262 L CB 1.974 43.786 42.059 -0.413 0.000 1.306 262 L HN 0.837 nan 8.230 nan 0.000 0.430 263 G N 0.642 109.078 108.800 -0.606 0.000 2.565 263 G HA2 0.161 4.123 3.960 0.003 0.000 0.142 263 G HA3 0.161 4.123 3.960 0.003 0.000 0.142 263 G C 0.059 174.888 174.900 -0.118 0.000 1.181 263 G CA -0.430 44.252 45.100 -0.698 0.000 1.066 263 G HN 0.347 nan 8.290 nan 0.000 0.530 264 R N 0.426 120.973 120.500 0.078 0.000 2.056 264 R HA 0.086 4.427 4.340 0.003 0.000 0.227 264 R C 2.093 178.401 176.300 0.013 0.000 1.149 264 R CA 1.279 57.433 56.100 0.091 0.000 0.937 264 R CB -1.174 29.195 30.300 0.115 0.000 0.835 264 R HN 0.547 nan 8.270 nan 0.000 0.430 265 G N 0.567 109.363 108.800 -0.007 0.000 2.393 265 G HA2 -0.071 3.891 3.960 0.003 0.000 0.268 265 G HA3 -0.071 3.891 3.960 0.003 0.000 0.268 265 G C -0.449 174.423 174.900 -0.047 0.000 1.472 265 G CA -0.221 44.865 45.100 -0.023 0.000 1.059 265 G HN 0.201 nan 8.290 nan 0.000 0.555 266 T N 2.851 117.378 114.554 -0.045 0.000 2.814 266 T HA 0.393 4.745 4.350 0.003 0.000 0.297 266 T C -2.275 172.374 174.700 -0.084 0.000 0.956 266 T CA -0.531 61.542 62.100 -0.045 0.000 1.123 266 T CB 1.309 70.162 68.868 -0.026 0.000 0.902 266 T HN 0.167 nan 8.240 nan 0.000 0.528 267 P HA 0.172 nan 4.420 nan 0.000 0.267 267 P C -0.411 176.765 177.300 -0.208 0.000 1.205 267 P CA -0.404 62.580 63.100 -0.192 0.000 0.765 267 P CB 0.383 32.060 31.700 -0.039 0.000 0.828 268 V N 3.044 122.707 119.914 -0.418 0.000 2.581 268 V HA 0.702 4.824 4.120 0.003 0.000 0.303 268 V C -1.383 174.386 176.094 -0.541 0.000 1.041 268 V CA -0.673 61.448 62.300 -0.298 0.000 0.907 268 V CB 0.893 32.586 31.823 -0.216 0.000 0.994 268 V HN 0.195 nan 8.190 nan 0.000 0.442 269 F N 4.596 124.508 119.950 -0.064 0.000 2.507 269 F HA 0.741 5.270 4.527 0.004 0.000 0.328 269 F C 0.124 175.896 175.800 -0.047 0.000 1.136 269 F CA -0.356 57.621 58.000 -0.039 0.000 0.930 269 F CB 1.900 40.900 39.000 0.001 0.000 1.166 269 F HN 0.850 nan 8.300 nan 0.000 0.436 270 E N 3.628 123.871 120.200 0.071 0.000 2.413 270 E HA 0.559 4.911 4.350 0.003 0.000 0.277 270 E C -3.386 173.184 176.600 -0.050 0.000 0.958 270 E CA -2.552 53.848 56.400 -0.001 0.000 0.779 270 E CB 3.104 32.778 29.700 -0.043 0.000 1.278 270 E HN 0.121 nan 8.360 nan 0.000 0.456 271 P HA 0.035 nan 4.420 nan 0.000 0.278 271 P C 1.075 178.210 177.300 -0.275 0.000 1.238 271 P CA -0.425 62.503 63.100 -0.287 0.000 0.794 271 P CB 1.438 32.708 31.700 -0.716 0.000 0.955 272 V N 1.431 121.242 119.914 -0.171 0.000 2.392 272 V HA -0.206 3.915 4.120 0.003 0.000 0.249 272 V C 1.377 177.439 176.094 -0.053 0.000 1.059 272 V CA 1.811 64.063 62.300 -0.081 0.000 1.051 272 V CB -2.110 29.702 31.823 -0.018 0.000 0.658 272 V HN 0.751 nan 8.190 nan 0.000 0.455 273 H N 0.081 119.166 119.070 0.025 0.000 2.852 273 H HA 0.479 5.037 4.556 0.003 0.000 0.362 273 H C 0.617 175.960 175.328 0.025 0.000 1.122 273 H CA -0.134 55.927 56.048 0.022 0.000 1.419 273 H CB 0.072 29.846 29.762 0.020 0.000 1.401 273 H HN 0.132 nan 8.280 nan 0.000 0.609 274 G N -0.012 108.944 108.800 0.261 0.000 2.494 274 G HA2 0.228 4.190 3.960 0.003 0.000 0.270 274 G HA3 0.228 4.190 3.960 0.003 0.000 0.270 274 G C 0.753 175.797 174.900 0.240 0.000 1.423 274 G CA -0.280 44.932 45.100 0.187 0.000 1.055 274 G HN 0.865 nan 8.290 nan 0.000 0.536 275 S N -1.612 114.170 115.700 0.137 0.000 2.558 275 S HA 0.341 4.813 4.470 0.003 0.000 0.217 275 S C 1.514 176.153 174.600 0.065 0.000 0.975 275 S CA 1.111 59.379 58.200 0.114 0.000 0.912 275 S CB -0.138 63.126 63.200 0.106 0.000 0.776 275 S HN 2.150 nan 8.310 nan 0.000 0.526 276 A N 2.016 124.861 122.820 0.042 0.000 2.560 276 A HA -0.100 4.222 4.320 0.003 0.000 0.299 276 A C -0.765 176.829 177.584 0.016 0.000 1.484 276 A CA 0.661 52.699 52.037 0.003 0.000 0.749 276 A CB -2.253 16.706 19.000 -0.069 0.000 1.072 276 A HN 0.504 nan 8.150 nan 0.000 0.426 277 P HA -0.227 nan 4.420 nan 0.000 0.217 277 P C 1.255 178.566 177.300 0.019 0.000 1.151 277 P CA 1.642 64.768 63.100 0.043 0.000 0.849 277 P CB -0.098 31.632 31.700 0.051 0.000 0.787 278 D N -0.097 120.308 120.400 0.009 0.000 2.354 278 D HA -0.162 4.480 4.640 0.003 0.000 0.216 278 D C 1.430 177.727 176.300 -0.005 0.000 0.970 278 D CA 1.119 55.119 54.000 -0.000 0.000 0.905 278 D CB -0.739 40.059 40.800 -0.003 0.000 0.903 278 D HN 0.371 nan 8.370 nan 0.000 0.508 279 I N -4.713 115.852 120.570 -0.008 0.000 4.442 279 I HA 0.464 4.636 4.170 0.003 0.000 0.331 279 I C 0.672 176.785 176.117 -0.006 0.000 1.364 279 I CA -0.745 60.547 61.300 -0.013 0.000 1.207 279 I CB 0.287 38.269 38.000 -0.030 0.000 1.298 279 I HN -0.074 nan 8.210 nan 0.000 0.463 280 A N 1.855 124.678 122.820 0.006 0.000 2.565 280 A HA 0.409 4.731 4.320 0.003 0.000 0.237 280 A C 1.671 179.268 177.584 0.021 0.000 1.053 280 A CA 0.996 53.046 52.037 0.021 0.000 0.755 280 A CB -0.662 18.364 19.000 0.043 0.000 0.980 280 A HN 1.325 nan 8.150 nan 0.000 0.506 281 G N 1.660 110.475 108.800 0.025 0.000 2.212 281 G HA2 -0.313 3.649 3.960 0.003 0.000 0.266 281 G HA3 -0.313 3.649 3.960 0.003 0.000 0.266 281 G C 0.873 175.783 174.900 0.016 0.000 0.978 281 G CA 0.924 46.038 45.100 0.024 0.000 0.632 281 G HN 0.825 nan 8.290 nan 0.000 0.537 282 K N 0.589 120.994 120.400 0.009 0.000 2.525 282 K HA 0.333 4.654 4.320 0.003 0.000 0.192 282 K C 1.841 178.445 176.600 0.007 0.000 1.029 282 K CA 0.489 56.779 56.287 0.005 0.000 1.029 282 K CB -0.143 32.356 32.500 -0.001 0.000 0.814 282 K HN 1.263 nan 8.250 nan 0.000 0.503 283 G N 2.656 111.463 108.800 0.011 0.000 2.321 283 G HA2 -0.249 3.713 3.960 0.003 0.000 0.287 283 G HA3 -0.249 3.713 3.960 0.003 0.000 0.287 283 G C 0.578 175.483 174.900 0.009 0.000 1.018 283 G CA 0.877 45.986 45.100 0.015 0.000 0.855 283 G HN 0.579 nan 8.290 nan 0.000 0.507 284 I N -3.776 116.792 120.570 -0.005 0.000 4.403 284 I HA 0.714 4.886 4.170 0.003 0.000 0.331 284 I C 1.293 177.385 176.117 -0.042 0.000 1.327 284 I CA 0.157 61.447 61.300 -0.018 0.000 1.175 284 I CB 0.298 38.286 38.000 -0.021 0.000 1.165 284 I HN 0.366 nan 8.210 nan 0.000 0.413 285 A N 2.862 125.654 122.820 -0.046 0.000 2.565 285 A HA 0.016 4.338 4.320 0.003 0.000 0.237 285 A C 0.253 177.786 177.584 -0.084 0.000 1.053 285 A CA 0.201 52.187 52.037 -0.084 0.000 0.755 285 A CB -0.220 18.724 19.000 -0.094 0.000 0.980 285 A HN 0.542 nan 8.150 nan 0.000 0.506 286 N N 3.040 121.663 118.700 -0.128 0.000 2.438 286 N HA 0.127 4.869 4.740 0.003 0.000 0.267 286 N C -1.678 173.784 175.510 -0.081 0.000 1.222 286 N CA -1.677 51.264 53.050 -0.181 0.000 0.930 286 N CB 0.939 39.306 38.487 -0.201 0.000 1.083 286 N HN 0.368 nan 8.380 nan 0.000 0.476 287 P HA 0.092 nan 4.420 nan 0.000 0.261 287 P C 0.799 178.184 177.300 0.142 0.000 1.268 287 P CA 0.132 63.295 63.100 0.105 0.000 0.833 287 P CB 0.313 32.111 31.700 0.163 0.000 1.231 288 T N 0.925 115.525 114.554 0.077 0.000 2.624 288 T HA -0.239 4.113 4.350 0.003 0.000 0.268 288 T C 1.985 176.765 174.700 0.132 0.000 1.041 288 T CA 2.375 64.551 62.100 0.128 0.000 1.159 288 T CB -0.879 68.004 68.868 0.025 0.000 0.863 288 T HN 0.136 nan 8.240 nan 0.000 0.434 289 A N 1.557 124.454 122.820 0.129 0.000 1.884 289 A HA -0.051 4.271 4.320 0.003 0.000 0.219 289 A C 2.670 180.303 177.584 0.081 0.000 1.197 289 A CA 2.470 54.571 52.037 0.106 0.000 0.637 289 A CB -1.334 17.720 19.000 0.089 0.000 0.827 289 A HN 0.575 nan 8.150 nan 0.000 0.450 290 A N -0.269 122.611 122.820 0.100 0.000 1.858 290 A HA -0.085 4.237 4.320 0.003 0.000 0.216 290 A C 2.146 179.775 177.584 0.075 0.000 1.190 290 A CA 1.594 53.677 52.037 0.076 0.000 0.617 290 A CB -0.702 18.355 19.000 0.096 0.000 0.827 290 A HN 0.525 nan 8.150 nan 0.000 0.443 291 I N -0.162 120.463 120.570 0.093 0.000 2.163 291 I HA -0.288 3.884 4.170 0.003 0.000 0.243 291 I C 2.309 178.471 176.117 0.075 0.000 1.085 291 I CA 1.260 62.606 61.300 0.077 0.000 1.347 291 I CB -0.414 37.646 38.000 0.099 0.000 1.044 291 I HN 0.275 nan 8.210 nan 0.000 0.408 292 L N -0.064 121.222 121.223 0.105 0.000 2.191 292 L HA -0.186 4.155 4.340 0.003 0.000 0.212 292 L C 2.601 179.541 176.870 0.116 0.000 1.103 292 L CA 0.986 55.899 54.840 0.121 0.000 0.769 292 L CB -0.532 41.624 42.059 0.162 0.000 0.908 292 L HN 0.229 nan 8.230 nan 0.000 0.438 293 S N -0.018 115.746 115.700 0.107 0.000 2.368 293 S HA -0.112 4.359 4.470 0.003 0.000 0.224 293 S C 2.263 176.909 174.600 0.076 0.000 1.029 293 S CA 1.049 59.336 58.200 0.146 0.000 0.988 293 S CB -0.217 63.065 63.200 0.137 0.000 0.838 293 S HN 0.501 nan 8.310 nan 0.000 0.462 294 A N 1.942 124.770 122.820 0.013 0.000 1.883 294 A HA -0.004 4.318 4.320 0.003 0.000 0.217 294 A C 2.379 179.918 177.584 -0.075 0.000 1.186 294 A CA 1.877 53.876 52.037 -0.064 0.000 0.624 294 A CB -1.244 17.729 19.000 -0.045 0.000 0.822 294 A HN 0.518 nan 8.150 nan 0.000 0.444 295 A N -0.606 122.210 122.820 -0.008 0.000 1.865 295 A HA -0.204 4.118 4.320 0.003 0.000 0.217 295 A C 2.294 179.879 177.584 0.002 0.000 1.191 295 A CA 2.043 54.082 52.037 0.005 0.000 0.623 295 A CB -0.607 18.422 19.000 0.050 0.000 0.826 295 A HN 0.541 nan 8.150 nan 0.000 0.444 296 M N -1.490 118.158 119.600 0.081 0.000 2.149 296 M HA -0.188 4.294 4.480 0.003 0.000 0.261 296 M C 2.462 178.778 176.300 0.027 0.000 1.064 296 M CA 2.105 57.541 55.300 0.226 0.000 1.102 296 M CB -0.373 32.499 32.600 0.453 0.000 1.369 296 M HN 0.670 nan 8.290 nan 0.000 0.408 297 M N 0.729 120.010 119.600 -0.531 0.000 2.065 297 M HA -0.258 4.224 4.480 0.003 0.000 0.259 297 M C 2.017 178.136 176.300 -0.302 0.000 1.071 297 M CA 1.893 56.450 55.300 -1.238 0.000 1.109 297 M CB -0.246 31.730 32.600 -1.040 0.000 1.313 297 M HN 0.236 nan 8.290 nan 0.000 0.408 298 L N -0.050 121.117 121.223 -0.094 0.000 2.051 298 L HA -0.286 4.056 4.340 0.003 0.000 0.214 298 L C 2.518 179.417 176.870 0.049 0.000 1.076 298 L CA 2.082 56.955 54.840 0.056 0.000 0.758 298 L CB -0.896 41.148 42.059 -0.026 0.000 0.890 298 L HN 0.514 nan 8.230 nan 0.000 0.433 299 E N -0.586 119.572 120.200 -0.070 0.000 2.016 299 E HA -0.196 4.155 4.350 0.003 0.000 0.190 299 E C 2.090 178.572 176.600 -0.197 0.000 0.985 299 E CA 1.368 57.655 56.400 -0.188 0.000 0.802 299 E CB 0.010 29.475 29.700 -0.392 0.000 0.762 299 E HN 0.571 nan 8.360 nan 0.000 0.448 300 H N -0.851 118.281 119.070 0.103 0.000 2.415 300 H HA 0.200 4.758 4.556 0.003 0.000 0.297 300 H C 1.740 177.112 175.328 0.073 0.000 1.048 300 H CA 0.998 57.124 56.048 0.130 0.000 1.365 300 H CB 0.193 30.089 29.762 0.224 0.000 1.421 300 H HN 0.259 nan 8.280 nan 0.000 0.533 301 A N 0.053 122.950 122.820 0.128 0.000 1.970 301 A HA -0.000 4.321 4.320 0.003 0.000 0.216 301 A C 0.848 178.080 177.584 -0.587 0.000 1.170 301 A CA 0.968 52.851 52.037 -0.256 0.000 0.645 301 A CB -0.119 18.599 19.000 -0.470 0.000 0.816 301 A HN 0.338 nan 8.150 nan 0.000 0.447 302 F N -1.089 118.861 119.950 0.001 0.000 2.724 302 F HA 0.382 4.910 4.527 0.002 0.000 0.310 302 F C 1.614 177.407 175.800 -0.011 0.000 1.107 302 F CA -0.091 57.903 58.000 -0.011 0.000 1.218 302 F CB 0.138 39.114 39.000 -0.039 0.000 1.042 302 F HN 0.246 nan 8.300 nan 0.000 0.540 303 G N 1.487 110.340 108.800 0.088 0.000 2.309 303 G HA2 -0.336 3.626 3.960 0.003 0.000 0.286 303 G HA3 -0.336 3.626 3.960 0.003 0.000 0.286 303 G C 0.384 175.314 174.900 0.050 0.000 1.002 303 G CA 0.253 45.385 45.100 0.054 0.000 0.786 303 G HN 0.415 nan 8.290 nan 0.000 0.511 304 L N 0.766 122.026 121.223 0.062 0.000 2.536 304 L HA 0.220 4.562 4.340 0.003 0.000 0.242 304 L C 1.978 178.847 176.870 -0.002 0.000 1.280 304 L CA -0.710 54.149 54.840 0.033 0.000 1.221 304 L CB 0.665 42.745 42.059 0.034 0.000 1.449 304 L HN 0.074 nan 8.230 nan 0.000 0.405 305 V N 0.294 120.201 119.914 -0.011 0.000 2.343 305 V HA -0.245 3.877 4.120 0.003 0.000 0.247 305 V C 2.252 178.338 176.094 -0.013 0.000 1.051 305 V CA 1.743 64.026 62.300 -0.028 0.000 1.036 305 V CB -0.202 31.607 31.823 -0.023 0.000 0.654 305 V HN 0.688 nan 8.190 nan 0.000 0.451 306 E N -0.348 119.850 120.200 -0.004 0.000 2.077 306 E HA -0.213 4.138 4.350 0.003 0.000 0.193 306 E C 2.179 178.778 176.600 -0.002 0.000 0.989 306 E CA 1.090 57.491 56.400 0.001 0.000 0.800 306 E CB -0.120 29.582 29.700 0.003 0.000 0.746 306 E HN 0.305 nan 8.360 nan 0.000 0.452 307 L N 0.632 121.851 121.223 -0.007 0.000 2.079 307 L HA -0.172 4.170 4.340 0.003 0.000 0.210 307 L C 2.296 179.160 176.870 -0.011 0.000 1.081 307 L CA 1.759 56.592 54.840 -0.013 0.000 0.752 307 L CB -1.170 40.874 42.059 -0.024 0.000 0.896 307 L HN 0.072 nan 8.230 nan 0.000 0.433 308 A N -0.897 121.915 122.820 -0.013 0.000 1.902 308 A HA -0.189 4.133 4.320 0.003 0.000 0.217 308 A C 2.300 179.892 177.584 0.014 0.000 1.181 308 A CA 1.258 53.290 52.037 -0.008 0.000 0.623 308 A CB -0.348 18.634 19.000 -0.029 0.000 0.818 308 A HN 0.265 nan 8.150 nan 0.000 0.443 309 R N -0.133 120.376 120.500 0.014 0.000 2.189 309 R HA -0.015 4.326 4.340 0.003 0.000 0.223 309 R C 1.932 178.250 176.300 0.031 0.000 1.092 309 R CA 1.270 57.388 56.100 0.030 0.000 0.989 309 R CB -0.585 29.730 30.300 0.024 0.000 0.876 309 R HN 0.667 nan 8.270 nan 0.000 0.457 310 K N 0.494 120.904 120.400 0.017 0.000 2.031 310 K HA -0.029 4.293 4.320 0.003 0.000 0.205 310 K C 1.949 178.555 176.600 0.010 0.000 1.049 310 K CA 0.896 57.190 56.287 0.013 0.000 0.939 310 K CB 0.148 32.650 32.500 0.004 0.000 0.717 310 K HN -0.105 nan 8.250 nan 0.000 0.438 311 V N 1.635 121.554 119.914 0.009 0.000 2.255 311 V HA -0.267 3.855 4.120 0.003 0.000 0.247 311 V C 2.059 178.163 176.094 0.017 0.000 1.051 311 V CA 1.993 64.297 62.300 0.005 0.000 1.018 311 V CB -0.500 31.328 31.823 0.008 0.000 0.641 311 V HN 0.396 nan 8.190 nan 0.000 0.445 312 E N -0.121 120.112 120.200 0.056 0.000 2.070 312 E HA -0.325 4.027 4.350 0.003 0.000 0.197 312 E C 1.982 178.628 176.600 0.077 0.000 1.004 312 E CA 1.914 58.384 56.400 0.118 0.000 0.805 312 E CB -0.230 29.573 29.700 0.173 0.000 0.744 312 E HN 0.751 nan 8.360 nan 0.000 0.451 313 D N -0.315 120.114 120.400 0.049 0.000 2.144 313 D HA -0.127 4.514 4.640 0.003 0.000 0.200 313 D C 1.797 178.052 176.300 -0.075 0.000 0.978 313 D CA 1.409 55.417 54.000 0.015 0.000 0.833 313 D CB -0.024 40.788 40.800 0.021 0.000 0.961 313 D HN 0.192 nan 8.370 nan 0.000 0.470 314 A N 0.001 122.780 122.820 -0.069 0.000 1.858 314 A HA -0.110 4.211 4.320 0.003 0.000 0.216 314 A C 2.533 179.985 177.584 -0.220 0.000 1.190 314 A CA 1.670 53.636 52.037 -0.118 0.000 0.617 314 A CB -1.047 17.930 19.000 -0.038 0.000 0.827 314 A HN 0.198 nan 8.150 nan 0.000 0.443 315 V N 0.005 119.816 119.914 -0.172 0.000 2.370 315 V HA -0.325 3.797 4.120 0.003 0.000 0.252 315 V C 2.988 178.881 176.094 -0.335 0.000 1.068 315 V CA 2.158 64.337 62.300 -0.202 0.000 1.061 315 V CB -1.213 30.544 31.823 -0.111 0.000 0.656 315 V HN 0.639 nan 8.190 nan 0.000 0.455 316 A N -0.950 121.623 122.820 -0.413 0.000 1.968 316 A HA -0.167 4.155 4.320 0.003 0.000 0.217 316 A C 2.306 179.724 177.584 -0.277 0.000 1.169 316 A CA 1.618 53.365 52.037 -0.483 0.000 0.638 316 A CB -0.318 18.593 19.000 -0.149 0.000 0.812 316 A HN 0.535 nan 8.150 nan 0.000 0.446 317 K N -0.461 119.745 120.400 -0.324 0.000 2.116 317 K HA 0.105 4.427 4.320 0.003 0.000 0.203 317 K C 2.267 178.643 176.600 -0.372 0.000 1.052 317 K CA 0.815 56.845 56.287 -0.428 0.000 0.952 317 K CB -0.192 31.804 32.500 -0.839 0.000 0.729 317 K HN 0.409 nan 8.250 nan 0.000 0.446 318 A N 1.269 123.877 122.820 -0.355 0.000 1.902 318 A HA -0.121 4.201 4.320 0.003 0.000 0.217 318 A C 2.023 179.653 177.584 0.077 0.000 1.181 318 A CA 1.196 53.088 52.037 -0.241 0.000 0.623 318 A CB -0.592 18.011 19.000 -0.661 0.000 0.818 318 A HN 0.165 nan 8.150 nan 0.000 0.443 319 L N -0.669 120.628 121.223 0.122 0.000 2.191 319 L HA -0.132 4.210 4.340 0.003 0.000 0.212 319 L C 2.393 179.305 176.870 0.071 0.000 1.103 319 L CA 0.694 55.638 54.840 0.173 0.000 0.769 319 L CB -0.334 41.709 42.059 -0.027 0.000 0.908 319 L HN 0.381 nan 8.230 nan 0.000 0.438 320 L N -0.868 120.362 121.223 0.012 0.000 2.162 320 L HA -0.127 4.214 4.340 0.003 0.000 0.205 320 L C 2.516 179.406 176.870 0.033 0.000 1.086 320 L CA 0.984 55.834 54.840 0.016 0.000 0.778 320 L CB -0.181 41.873 42.059 -0.008 0.000 0.928 320 L HN 0.317 nan 8.230 nan 0.000 0.446 321 E N -0.004 120.218 120.200 0.036 0.000 2.042 321 E HA -0.100 4.251 4.350 0.003 0.000 0.189 321 E C 0.505 177.148 176.600 0.072 0.000 0.974 321 E CA 1.288 57.721 56.400 0.055 0.000 0.806 321 E CB 0.433 30.180 29.700 0.079 0.000 0.769 321 E HN 0.304 nan 8.360 nan 0.000 0.451 322 T N 0.910 115.530 114.554 0.109 0.000 3.401 322 T HA 0.404 4.756 4.350 0.003 0.000 0.341 322 T C -2.714 172.118 174.700 0.222 0.000 1.674 322 T CA -2.062 60.122 62.100 0.141 0.000 1.600 322 T CB 1.156 70.103 68.868 0.131 0.000 0.974 322 T HN -0.053 nan 8.240 nan 0.000 0.672 323 P HA 0.274 nan 4.420 nan 0.000 0.268 323 P C -2.644 174.659 177.300 0.004 0.000 1.205 323 P CA -1.157 61.983 63.100 0.066 0.000 0.771 323 P CB 0.058 31.774 31.700 0.027 0.000 0.858 324 P HA 0.138 nan 4.420 nan 0.000 0.273 324 P C -1.789 175.454 177.300 -0.093 0.000 1.250 324 P CA -1.279 61.721 63.100 -0.167 0.000 0.793 324 P CB -0.721 30.760 31.700 -0.364 0.000 1.011 325 P HA -0.163 nan 4.420 nan 0.000 0.218 325 P C 0.819 178.090 177.300 -0.049 0.000 1.149 325 P CA 1.515 64.587 63.100 -0.046 0.000 0.817 325 P CB -0.329 31.348 31.700 -0.039 0.000 0.785 326 D N -0.711 119.648 120.400 -0.069 0.000 2.348 326 D HA -0.084 4.558 4.640 0.003 0.000 0.216 326 D C 1.456 177.729 176.300 -0.045 0.000 0.970 326 D CA 0.704 54.671 54.000 -0.054 0.000 0.889 326 D CB -0.741 40.021 40.800 -0.062 0.000 0.912 326 D HN 0.231 nan 8.370 nan 0.000 0.524 327 L N -0.148 121.041 121.223 -0.056 0.000 2.611 327 L HA 0.259 4.601 4.340 0.003 0.000 0.229 327 L C 1.365 178.225 176.870 -0.017 0.000 1.137 327 L CA 0.507 55.327 54.840 -0.033 0.000 0.901 327 L CB -0.168 41.865 42.059 -0.043 0.000 1.098 327 L HN 0.244 nan 8.230 nan 0.000 0.456 328 G N 0.077 108.866 108.800 -0.018 0.000 2.141 328 G HA2 -0.214 3.747 3.960 0.003 0.000 0.242 328 G HA3 -0.214 3.747 3.960 0.003 0.000 0.242 328 G C 0.442 175.339 174.900 -0.005 0.000 0.982 328 G CA 0.037 45.132 45.100 -0.008 0.000 0.662 328 G HN 0.530 nan 8.290 nan 0.000 0.527 329 G N -1.440 107.354 108.800 -0.009 0.000 3.119 329 G HA2 0.648 4.609 3.960 0.003 0.000 0.206 329 G HA3 0.648 4.609 3.960 0.003 0.000 0.206 329 G C 0.670 175.571 174.900 0.001 0.000 1.313 329 G CA 0.864 45.965 45.100 0.002 0.000 1.010 329 G HN 0.676 nan 8.290 nan 0.000 0.578 330 S N -0.618 115.090 115.700 0.014 0.000 2.632 330 S HA 0.397 4.868 4.470 0.003 0.000 0.237 330 S C 0.864 175.479 174.600 0.024 0.000 1.037 330 S CA 0.267 58.476 58.200 0.015 0.000 1.009 330 S CB 0.811 64.022 63.200 0.018 0.000 0.974 330 S HN 0.926 nan 8.310 nan 0.000 0.544 331 A N 2.256 125.102 122.820 0.043 0.000 2.438 331 A HA 0.595 4.917 4.320 0.003 0.000 0.280 331 A C 0.889 178.510 177.584 0.063 0.000 1.160 331 A CA -0.066 52.020 52.037 0.082 0.000 0.821 331 A CB -0.393 18.710 19.000 0.171 0.000 1.101 331 A HN 0.355 nan 8.150 nan 0.000 0.515 332 G N 1.811 110.646 108.800 0.058 0.000 2.616 332 G HA2 0.364 4.326 3.960 0.003 0.000 0.268 332 G HA3 0.364 4.326 3.960 0.003 0.000 0.268 332 G C 0.986 175.934 174.900 0.080 0.000 1.213 332 G CA 0.360 45.486 45.100 0.043 0.000 0.926 332 G HN 0.664 nan 8.290 nan 0.000 0.523 333 T N 0.065 114.655 114.554 0.061 0.000 2.597 333 T HA -0.197 4.155 4.350 0.003 0.000 0.267 333 T C 1.983 176.754 174.700 0.119 0.000 1.053 333 T CA 1.938 64.093 62.100 0.090 0.000 1.165 333 T CB -0.344 68.558 68.868 0.058 0.000 0.863 333 T HN 0.650 nan 8.240 nan 0.000 0.427 334 E N 0.920 121.168 120.200 0.079 0.000 2.038 334 E HA -0.147 4.205 4.350 0.003 0.000 0.195 334 E C 2.648 179.289 176.600 0.069 0.000 1.000 334 E CA 1.114 57.553 56.400 0.064 0.000 0.803 334 E CB -0.306 29.420 29.700 0.043 0.000 0.750 334 E HN 0.510 nan 8.360 nan 0.000 0.448 335 A N 0.831 123.697 122.820 0.077 0.000 1.908 335 A HA -0.212 4.109 4.320 0.003 0.000 0.218 335 A C 1.982 179.622 177.584 0.094 0.000 1.181 335 A CA 1.325 53.405 52.037 0.072 0.000 0.627 335 A CB -0.769 18.274 19.000 0.071 0.000 0.818 335 A HN 0.352 nan 8.150 nan 0.000 0.445 336 F N 1.450 121.402 119.950 0.003 0.000 2.075 336 F HA -0.154 4.374 4.527 0.003 0.000 0.297 336 F C 2.509 178.311 175.800 0.003 0.000 1.113 336 F CA 2.330 60.330 58.000 0.000 0.000 1.218 336 F CB -0.832 38.165 39.000 -0.006 0.000 0.984 336 F HN 0.219 nan 8.300 nan 0.000 0.472 337 T N 0.708 115.284 114.554 0.037 0.000 2.685 337 T HA -0.267 4.084 4.350 0.003 0.000 0.268 337 T C 2.156 176.788 174.700 -0.112 0.000 1.034 337 T CA 1.566 63.633 62.100 -0.055 0.000 1.149 337 T CB -0.931 67.961 68.868 0.040 0.000 0.860 337 T HN 0.395 nan 8.240 nan 0.000 0.449 338 A N 1.128 123.907 122.820 -0.069 0.000 1.969 338 A HA -0.084 4.237 4.320 0.003 0.000 0.218 338 A C 2.535 180.057 177.584 -0.103 0.000 1.169 338 A CA 1.834 53.832 52.037 -0.065 0.000 0.635 338 A CB -0.968 18.013 19.000 -0.032 0.000 0.810 338 A HN 0.503 nan 8.150 nan 0.000 0.445 339 T N -0.431 114.026 114.554 -0.160 0.000 2.857 339 T HA -0.067 4.285 4.350 0.003 0.000 0.266 339 T C 1.885 176.495 174.700 -0.150 0.000 1.048 339 T CA 1.301 63.311 62.100 -0.151 0.000 1.139 339 T CB -0.388 68.368 68.868 -0.185 0.000 0.874 339 T HN 0.158 nan 8.240 nan 0.000 0.455 340 V N 2.168 121.877 119.914 -0.341 0.000 2.252 340 V HA -0.188 3.934 4.120 0.003 0.000 0.249 340 V C 2.534 178.571 176.094 -0.094 0.000 1.056 340 V CA 1.694 63.845 62.300 -0.249 0.000 1.022 340 V CB -0.889 30.755 31.823 -0.297 0.000 0.641 340 V HN 0.447 nan 8.190 nan 0.000 0.445 341 L N -0.744 120.422 121.223 -0.095 0.000 2.079 341 L HA -0.223 4.119 4.340 0.003 0.000 0.210 341 L C 2.740 179.571 176.870 -0.066 0.000 1.081 341 L CA 1.725 56.528 54.840 -0.063 0.000 0.752 341 L CB -0.713 41.312 42.059 -0.055 0.000 0.896 341 L HN 0.225 nan 8.230 nan 0.000 0.433 342 R N -0.744 119.701 120.500 -0.092 0.000 2.105 342 R HA -0.167 4.175 4.340 0.003 0.000 0.239 342 R C 2.230 178.411 176.300 -0.199 0.000 1.135 342 R CA 1.580 57.585 56.100 -0.158 0.000 0.967 342 R CB -0.285 29.882 30.300 -0.221 0.000 0.861 342 R HN 0.454 nan 8.270 nan 0.000 0.442 343 H N -0.424 118.593 119.070 -0.088 0.000 2.470 343 H HA 0.019 4.577 4.556 0.002 0.000 0.289 343 H C 1.884 177.176 175.328 -0.060 0.000 1.033 343 H CA 0.908 56.912 56.048 -0.074 0.000 1.331 343 H CB 0.146 29.855 29.762 -0.088 0.000 1.414 343 H HN 0.079 nan 8.280 nan 0.000 0.545 344 L N 0.219 121.462 121.223 0.034 0.000 1.994 344 L HA -0.090 4.252 4.340 0.003 0.000 0.208 344 L C 1.735 178.598 176.870 -0.012 0.000 1.071 344 L CA 0.381 55.223 54.840 0.003 0.000 0.745 344 L CB -0.556 41.495 42.059 -0.014 0.000 0.892 344 L HN 0.276 nan 8.230 nan 0.000 0.431 345 A N 0.000 122.802 122.820 -0.029 0.000 2.254 345 A HA 0.000 4.322 4.320 0.003 0.000 0.244 345 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 345 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486