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 2bri_1_B DATA FIRST_RESID 2 DATA SEQUENCE RIVFDIGGSV LVPENPDIDF IKEIAYQLTK VSEDHEVAVV VGGGKLARKY DATA SEQUENCE IEVAEKFNSS ETFKDFIGIQ ITRANAXLLI AALREKAYPV VVEDFWEAWK DATA SEQUENCE AVQLKKIPVX GGTHPGHTTD AVAALLAEFL KADLLVVITN VDGVYTADPK DATA SEQUENCE KDPTAKKIKK XKPEELLEIV GKGIEKAGSS SVIDPLAAKI IARSGIKTIV DATA SEQUENCE IGKEDAKDLF RVIKGDHNGT TIEP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.249 176.300 -0.085 0.000 0.893 2 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 2 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 3 I N 1.794 122.291 120.570 -0.122 0.000 2.646 3 I HA 0.586 4.756 4.170 0.000 0.000 0.299 3 I C -0.351 175.587 176.117 -0.299 0.000 1.036 3 I CA -1.429 59.699 61.300 -0.286 0.000 1.074 3 I CB 2.493 40.217 38.000 -0.459 0.000 1.258 3 I HN 0.174 nan 8.210 nan 0.000 0.430 4 V N 5.226 124.902 119.914 -0.395 0.000 2.409 4 V HA 0.365 4.485 4.120 0.000 0.000 0.290 4 V C -0.673 175.203 176.094 -0.362 0.000 1.017 4 V CA -0.458 61.681 62.300 -0.269 0.000 0.841 4 V CB 1.153 32.866 31.823 -0.184 0.000 1.003 4 V HN 0.381 nan 8.190 nan 0.000 0.426 5 F N 2.876 122.772 119.950 -0.089 0.000 2.420 5 F HA 0.367 4.894 4.527 0.000 0.000 0.352 5 F C 0.744 176.512 175.800 -0.054 0.000 1.108 5 F CA -0.284 57.671 58.000 -0.076 0.000 1.162 5 F CB 0.920 39.871 39.000 -0.081 0.000 1.118 5 F HN 0.422 nan 8.300 nan 0.000 0.510 6 D N 5.395 125.850 120.400 0.091 0.000 2.540 6 D HA 0.215 4.855 4.640 0.000 0.000 0.251 6 D C -0.165 176.182 176.300 0.077 0.000 1.159 6 D CA -0.218 53.816 54.000 0.056 0.000 0.974 6 D CB -0.060 40.747 40.800 0.011 0.000 0.996 6 D HN 0.347 nan 8.370 nan 0.000 0.512 7 I N 1.749 122.376 120.570 0.095 0.000 2.517 7 I HA 0.192 4.362 4.170 0.000 0.000 0.285 7 I C 1.540 177.698 176.117 0.068 0.000 1.106 7 I CA -0.518 60.838 61.300 0.092 0.000 1.402 7 I CB 0.959 39.010 38.000 0.085 0.000 1.399 7 I HN 0.209 nan 8.210 nan 0.000 0.535 8 G N 4.216 113.055 108.800 0.065 0.000 2.432 8 G HA2 0.223 4.183 3.960 0.000 0.000 0.239 8 G HA3 0.223 4.183 3.960 0.000 0.000 0.239 8 G C 1.042 175.968 174.900 0.044 0.000 1.291 8 G CA -0.061 45.065 45.100 0.043 0.000 0.863 8 G HN 0.897 nan 8.290 nan 0.000 0.560 9 G N 0.789 109.606 108.800 0.028 0.000 2.402 9 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 9 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 9 G C 2.118 177.030 174.900 0.020 0.000 1.162 9 G CA 1.486 46.600 45.100 0.024 0.000 0.777 9 G HN 0.986 nan 8.290 nan 0.000 0.539 10 S N 0.188 115.893 115.700 0.008 0.000 2.500 10 S HA -0.025 4.445 4.470 0.000 0.000 0.239 10 S C 2.001 176.589 174.600 -0.020 0.000 0.989 10 S CA 1.219 59.415 58.200 -0.006 0.000 0.951 10 S CB -0.017 63.175 63.200 -0.013 0.000 0.759 10 S HN 0.135 nan 8.310 nan 0.000 0.523 11 V N 0.667 120.579 119.914 -0.004 0.000 2.685 11 V HA 0.207 4.327 4.120 0.000 0.000 0.244 11 V C 2.278 178.405 176.094 0.055 0.000 1.054 11 V CA 0.702 62.980 62.300 -0.036 0.000 1.076 11 V CB -0.506 31.320 31.823 0.006 0.000 0.725 11 V HN 0.409 nan 8.190 nan 0.000 0.467 12 L N -0.275 121.027 121.223 0.131 0.000 2.202 12 L HA 0.142 4.482 4.340 0.000 0.000 0.205 12 L C 0.619 177.557 176.870 0.114 0.000 1.083 12 L CA 0.966 55.919 54.840 0.188 0.000 0.790 12 L CB 0.674 42.807 42.059 0.125 0.000 0.942 12 L HN 0.208 nan 8.230 nan 0.000 0.452 13 V N 0.108 120.056 119.914 0.057 0.000 2.384 13 V HA 0.175 4.295 4.120 0.000 0.000 0.257 13 V C -1.712 174.390 176.094 0.012 0.000 0.969 13 V CA -0.957 61.362 62.300 0.032 0.000 0.910 13 V CB 0.738 32.571 31.823 0.016 0.000 1.150 13 V HN 0.044 nan 8.190 nan 0.000 0.481 14 P HA -0.217 nan 4.420 nan 0.000 0.212 14 P C 1.244 178.540 177.300 -0.006 0.000 0.886 14 P CA 1.581 64.672 63.100 -0.015 0.000 1.017 14 P CB 0.577 32.260 31.700 -0.027 0.000 0.686 15 E N -3.029 117.169 120.200 -0.003 0.000 2.474 15 E HA 0.115 4.465 4.350 0.000 0.000 0.215 15 E C -0.476 176.128 176.600 0.008 0.000 0.867 15 E CA 0.037 56.440 56.400 0.004 0.000 1.135 15 E CB 0.529 30.230 29.700 0.002 0.000 1.147 15 E HN 0.077 nan 8.360 nan 0.000 0.534 16 N N 1.326 120.030 118.700 0.007 0.000 2.976 16 N HA 0.158 4.898 4.740 0.000 0.000 0.249 16 N C -2.844 172.675 175.510 0.015 0.000 1.258 16 N CA -0.882 52.174 53.050 0.011 0.000 0.864 16 N CB 1.593 40.087 38.487 0.011 0.000 1.551 16 N HN -0.084 nan 8.380 nan 0.000 0.607 17 P HA -0.176 nan 4.420 nan 0.000 0.266 17 P C -0.315 177.013 177.300 0.047 0.000 1.126 17 P CA 0.778 63.901 63.100 0.038 0.000 0.751 17 P CB 0.576 32.296 31.700 0.034 0.000 0.719 18 D N 4.489 124.936 120.400 0.077 0.000 2.564 18 D HA 0.031 4.671 4.640 0.000 0.000 0.226 18 D C 1.390 177.761 176.300 0.118 0.000 1.149 18 D CA -0.333 53.724 54.000 0.095 0.000 0.994 18 D CB -0.043 40.828 40.800 0.120 0.000 1.029 18 D HN 0.044 nan 8.370 nan 0.000 0.517 19 I N 1.735 122.347 120.570 0.070 0.000 2.182 19 I HA -0.346 3.824 4.170 0.000 0.000 0.248 19 I C 1.418 177.568 176.117 0.055 0.000 1.073 19 I CA 1.295 62.625 61.300 0.051 0.000 1.335 19 I CB -0.792 37.226 38.000 0.030 0.000 1.031 19 I HN 0.312 nan 8.210 nan 0.000 0.420 20 D N 0.475 120.917 120.400 0.071 0.000 2.087 20 D HA -0.233 4.407 4.640 0.000 0.000 0.192 20 D C 2.071 178.431 176.300 0.100 0.000 0.993 20 D CA 1.185 55.228 54.000 0.071 0.000 0.828 20 D CB -0.760 40.087 40.800 0.078 0.000 0.968 20 D HN 0.310 nan 8.370 nan 0.000 0.448 21 F N 1.332 121.283 119.950 0.002 0.000 2.091 21 F HA -0.172 4.355 4.527 0.000 0.000 0.299 21 F C 2.206 178.008 175.800 0.004 0.000 1.103 21 F CA 1.147 59.150 58.000 0.005 0.000 1.228 21 F CB -0.438 38.564 39.000 0.003 0.000 0.984 21 F HN -0.095 nan 8.300 nan 0.000 0.477 22 I N 0.259 120.824 120.570 -0.007 0.000 2.151 22 I HA -0.394 3.776 4.170 0.000 0.000 0.243 22 I C 2.408 178.436 176.117 -0.148 0.000 1.080 22 I CA 1.833 63.069 61.300 -0.107 0.000 1.339 22 I CB -0.575 37.430 38.000 0.009 0.000 1.039 22 I HN 0.161 nan 8.210 nan 0.000 0.409 23 K N 0.242 120.595 120.400 -0.079 0.000 2.057 23 K HA -0.242 4.078 4.320 0.000 0.000 0.207 23 K C 2.054 178.613 176.600 -0.069 0.000 1.049 23 K CA 1.612 57.865 56.287 -0.056 0.000 0.931 23 K CB -0.186 32.294 32.500 -0.034 0.000 0.714 23 K HN 0.170 nan 8.250 nan 0.000 0.440 24 E N 1.581 121.711 120.200 -0.116 0.000 2.038 24 E HA -0.216 4.134 4.350 0.000 0.000 0.195 24 E C 1.805 178.295 176.600 -0.183 0.000 1.000 24 E CA 1.201 57.537 56.400 -0.107 0.000 0.803 24 E CB -0.223 29.415 29.700 -0.104 0.000 0.750 24 E HN 0.186 nan 8.360 nan 0.000 0.448 25 I N 0.239 120.537 120.570 -0.454 0.000 2.315 25 I HA -0.088 4.082 4.170 0.000 0.000 0.248 25 I C 2.044 177.984 176.117 -0.295 0.000 1.117 25 I CA 1.533 62.543 61.300 -0.484 0.000 1.404 25 I CB -0.637 36.894 38.000 -0.782 0.000 1.071 25 I HN 0.229 nan 8.210 nan 0.000 0.419 26 A N -0.352 122.343 122.820 -0.208 0.000 1.873 26 A HA -0.273 4.047 4.320 0.000 0.000 0.215 26 A C 2.375 179.913 177.584 -0.077 0.000 1.186 26 A CA 1.915 53.874 52.037 -0.130 0.000 0.616 26 A CB -1.391 17.566 19.000 -0.073 0.000 0.823 26 A HN 0.574 nan 8.150 nan 0.000 0.442 27 Y N 0.343 120.568 120.300 -0.124 0.000 2.070 27 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 27 Y C 2.589 178.451 175.900 -0.064 0.000 1.148 27 Y CA 2.545 60.600 58.100 -0.074 0.000 1.125 27 Y CB -0.858 37.569 38.460 -0.055 0.000 0.975 27 Y HN 0.419 nan 8.280 nan 0.000 0.492 28 Q N 0.235 119.973 119.800 -0.103 0.000 2.082 28 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 28 Q C 2.275 178.103 176.000 -0.286 0.000 1.002 28 Q CA 2.919 58.626 55.803 -0.160 0.000 0.868 28 Q CB -0.686 27.976 28.738 -0.127 0.000 0.931 28 Q HN 0.668 nan 8.270 nan 0.000 0.414 29 L N -0.564 120.456 121.223 -0.339 0.000 2.043 29 L HA -0.267 4.073 4.340 0.000 0.000 0.212 29 L C 2.367 179.085 176.870 -0.254 0.000 1.075 29 L CA 1.745 56.355 54.840 -0.384 0.000 0.752 29 L CB -0.882 40.955 42.059 -0.371 0.000 0.891 29 L HN 0.363 nan 8.230 nan 0.000 0.432 30 T N -0.822 113.591 114.554 -0.235 0.000 2.684 30 T HA -0.160 4.190 4.350 0.000 0.000 0.267 30 T C 1.926 176.517 174.700 -0.181 0.000 1.036 30 T CA 1.022 63.008 62.100 -0.191 0.000 1.148 30 T CB -0.101 68.646 68.868 -0.201 0.000 0.863 30 T HN 0.167 nan 8.240 nan 0.000 0.436 31 K N 1.113 121.355 120.400 -0.263 0.000 1.985 31 K HA -0.003 4.317 4.320 0.000 0.000 0.210 31 K C 2.490 179.161 176.600 0.119 0.000 1.047 31 K CA 0.806 57.066 56.287 -0.045 0.000 0.932 31 K CB -1.327 31.226 32.500 0.087 0.000 0.716 31 K HN 0.271 nan 8.250 nan 0.000 0.439 32 V N 2.443 122.298 119.914 -0.099 0.000 2.324 32 V HA -0.263 3.857 4.120 0.000 0.000 0.250 32 V C 2.424 178.550 176.094 0.053 0.000 1.060 32 V CA 2.344 64.496 62.300 -0.246 0.000 1.042 32 V CB -1.051 30.506 31.823 -0.444 0.000 0.650 32 V HN 0.430 nan 8.190 nan 0.000 0.450 33 S N -0.635 115.060 115.700 -0.007 0.000 2.547 33 S HA -0.163 4.307 4.470 0.000 0.000 0.235 33 S C 1.613 176.235 174.600 0.036 0.000 0.980 33 S CA 1.277 59.495 58.200 0.030 0.000 0.941 33 S CB -0.464 62.726 63.200 -0.017 0.000 0.763 33 S HN 0.739 nan 8.310 nan 0.000 0.532 34 E N 1.225 121.455 120.200 0.050 0.000 2.107 34 E HA -0.056 4.294 4.350 0.000 0.000 0.191 34 E C 0.423 177.028 176.600 0.007 0.000 0.982 34 E CA 1.081 57.501 56.400 0.033 0.000 0.809 34 E CB 0.024 29.756 29.700 0.054 0.000 0.756 34 E HN 0.584 nan 8.360 nan 0.000 0.459 35 D N -0.834 119.565 120.400 -0.002 0.000 2.720 35 D HA 0.191 4.831 4.640 0.000 0.000 0.285 35 D C -0.772 175.236 176.300 -0.486 0.000 1.359 35 D CA 0.070 53.961 54.000 -0.182 0.000 0.818 35 D CB 0.460 41.155 40.800 -0.176 0.000 1.108 35 D HN 0.124 nan 8.370 nan 0.000 0.474 36 H N -0.489 118.573 119.070 -0.013 0.000 3.017 36 H HA 0.228 4.784 4.556 0.000 0.000 0.346 36 H C -0.621 174.689 175.328 -0.030 0.000 1.286 36 H CA -0.675 55.357 56.048 -0.026 0.000 1.120 36 H CB 1.553 31.294 29.762 -0.035 0.000 1.860 36 H HN -0.217 nan 8.280 nan 0.000 0.542 37 E N 1.727 121.989 120.200 0.103 0.000 2.055 37 E HA 0.294 4.644 4.350 0.000 0.000 0.274 37 E C -0.798 175.825 176.600 0.039 0.000 0.949 37 E CA -0.470 55.945 56.400 0.026 0.000 0.775 37 E CB 1.780 31.466 29.700 -0.022 0.000 1.097 37 E HN 0.129 nan 8.360 nan 0.000 0.404 38 V N 2.254 122.198 119.914 0.049 0.000 2.398 38 V HA 0.558 4.678 4.120 0.000 0.000 0.286 38 V C 0.070 176.197 176.094 0.055 0.000 1.026 38 V CA -0.624 61.731 62.300 0.091 0.000 0.868 38 V CB 1.376 33.264 31.823 0.108 0.000 0.982 38 V HN 0.698 nan 8.190 nan 0.000 0.443 39 A N 4.657 127.517 122.820 0.066 0.000 2.365 39 A HA 0.920 5.240 4.320 0.000 0.000 0.318 39 A C -1.052 176.581 177.584 0.081 0.000 1.091 39 A CA -0.589 51.461 52.037 0.022 0.000 0.763 39 A CB 1.920 20.893 19.000 -0.045 0.000 1.248 39 A HN 0.661 nan 8.150 nan 0.000 0.442 40 V N 2.501 122.445 119.914 0.049 0.000 2.577 40 V HA 0.444 4.564 4.120 0.000 0.000 0.303 40 V C -0.635 175.480 176.094 0.034 0.000 1.042 40 V CA -0.514 61.829 62.300 0.072 0.000 0.872 40 V CB 1.707 33.556 31.823 0.043 0.000 0.998 40 V HN 0.701 nan 8.190 nan 0.000 0.423 41 V N 5.641 125.578 119.914 0.039 0.000 2.435 41 V HA 0.603 4.723 4.120 0.000 0.000 0.290 41 V C -0.123 175.990 176.094 0.032 0.000 1.030 41 V CA -0.514 61.800 62.300 0.025 0.000 0.881 41 V CB 1.896 33.730 31.823 0.019 0.000 0.983 41 V HN 0.621 nan 8.190 nan 0.000 0.445 42 V N 3.034 122.962 119.914 0.023 0.000 2.769 42 V HA 0.819 4.939 4.120 0.000 0.000 0.312 42 V C 0.757 176.862 176.094 0.019 0.000 1.058 42 V CA -0.369 61.946 62.300 0.025 0.000 0.952 42 V CB 1.907 33.741 31.823 0.019 0.000 1.019 42 V HN 0.940 nan 8.190 nan 0.000 0.445 43 G N 0.747 109.560 108.800 0.021 0.000 2.522 43 G HA2 0.517 4.477 3.960 0.000 0.000 0.304 43 G HA3 0.517 4.477 3.960 0.000 0.000 0.304 43 G C 0.767 175.670 174.900 0.005 0.000 1.210 43 G CA 0.065 45.173 45.100 0.014 0.000 0.960 43 G HN 1.045 nan 8.290 nan 0.000 0.497 44 G N -1.607 107.193 108.800 -0.001 0.000 2.833 44 G HA2 0.469 4.429 3.960 0.000 0.000 0.210 44 G HA3 0.469 4.429 3.960 0.000 0.000 0.210 44 G C 1.115 176.008 174.900 -0.013 0.000 1.139 44 G CA 0.928 46.019 45.100 -0.014 0.000 0.771 44 G HN 1.844 nan 8.290 nan 0.000 0.535 45 G N 0.713 109.513 108.800 -0.001 0.000 2.575 45 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 45 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 45 G C 0.966 175.870 174.900 0.007 0.000 1.264 45 G CA 0.715 45.816 45.100 0.002 0.000 0.935 45 G HN 0.504 nan 8.290 nan 0.000 0.568 46 K N -0.716 119.689 120.400 0.008 0.000 2.057 46 K HA -0.001 4.319 4.320 0.000 0.000 0.207 46 K C 2.725 179.346 176.600 0.035 0.000 1.049 46 K CA 1.998 58.297 56.287 0.020 0.000 0.931 46 K CB -0.307 32.202 32.500 0.016 0.000 0.714 46 K HN 0.412 nan 8.250 nan 0.000 0.440 47 L N 1.043 122.275 121.223 0.015 0.000 2.013 47 L HA -0.185 4.155 4.340 0.000 0.000 0.212 47 L C 2.180 179.057 176.870 0.011 0.000 1.073 47 L CA 2.214 57.055 54.840 0.002 0.000 0.753 47 L CB -0.884 41.129 42.059 -0.076 0.000 0.890 47 L HN 0.270 nan 8.230 nan 0.000 0.432 48 A N -0.498 122.316 122.820 -0.009 0.000 1.865 48 A HA -0.250 4.070 4.320 0.000 0.000 0.217 48 A C 2.380 180.020 177.584 0.094 0.000 1.191 48 A CA 1.952 54.000 52.037 0.019 0.000 0.623 48 A CB -0.606 18.397 19.000 0.005 0.000 0.826 48 A HN 0.502 nan 8.150 nan 0.000 0.444 49 R N -0.121 120.423 120.500 0.073 0.000 2.113 49 R HA -0.200 4.140 4.340 0.000 0.000 0.244 49 R C 2.288 178.656 176.300 0.114 0.000 1.142 49 R CA 1.970 58.116 56.100 0.078 0.000 0.953 49 R CB -0.404 29.926 30.300 0.051 0.000 0.860 49 R HN 0.562 nan 8.270 nan 0.000 0.438 50 K N -0.252 120.235 120.400 0.145 0.000 1.978 50 K HA -0.205 4.115 4.320 0.000 0.000 0.214 50 K C 2.113 178.836 176.600 0.205 0.000 1.049 50 K CA 1.845 58.233 56.287 0.169 0.000 0.939 50 K CB -0.434 32.198 32.500 0.219 0.000 0.721 50 K HN 0.128 nan 8.250 nan 0.000 0.441 51 Y N 1.182 121.514 120.300 0.054 0.000 2.193 51 Y HA -0.202 4.348 4.550 0.000 0.000 0.285 51 Y C 2.124 178.079 175.900 0.091 0.000 1.166 51 Y CA 1.099 59.242 58.100 0.071 0.000 1.181 51 Y CB -0.457 38.035 38.460 0.053 0.000 0.976 51 Y HN 0.076 nan 8.280 nan 0.000 0.520 52 I N -0.510 120.192 120.570 0.221 0.000 2.315 52 I HA -0.244 3.926 4.170 0.000 0.000 0.248 52 I C 2.135 178.330 176.117 0.130 0.000 1.117 52 I CA 1.276 62.670 61.300 0.158 0.000 1.404 52 I CB -0.381 37.686 38.000 0.112 0.000 1.071 52 I HN 0.235 nan 8.210 nan 0.000 0.419 53 E N 0.461 120.723 120.200 0.103 0.000 2.077 53 E HA -0.175 4.175 4.350 0.000 0.000 0.193 53 E C 2.367 179.005 176.600 0.063 0.000 0.989 53 E CA 1.303 57.743 56.400 0.065 0.000 0.800 53 E CB -0.072 29.656 29.700 0.045 0.000 0.746 53 E HN 0.295 nan 8.360 nan 0.000 0.452 54 V N 1.575 121.538 119.914 0.082 0.000 2.287 54 V HA -0.311 3.809 4.120 0.000 0.000 0.248 54 V C 2.400 178.652 176.094 0.265 0.000 1.053 54 V CA 1.969 64.344 62.300 0.125 0.000 1.027 54 V CB -0.815 31.061 31.823 0.088 0.000 0.646 54 V HN 0.327 nan 8.190 nan 0.000 0.447 55 A N -0.152 122.828 122.820 0.268 0.000 1.908 55 A HA -0.283 4.037 4.320 0.000 0.000 0.218 55 A C 2.187 179.922 177.584 0.251 0.000 1.181 55 A CA 2.126 54.367 52.037 0.340 0.000 0.627 55 A CB -0.581 18.625 19.000 0.344 0.000 0.818 55 A HN 0.554 nan 8.150 nan 0.000 0.445 56 E N 0.520 120.808 120.200 0.147 0.000 2.085 56 E HA -0.196 4.154 4.350 0.000 0.000 0.194 56 E C 1.887 178.489 176.600 0.004 0.000 0.994 56 E CA 1.906 58.350 56.400 0.073 0.000 0.801 56 E CB -0.289 29.436 29.700 0.043 0.000 0.743 56 E HN 0.645 nan 8.360 nan 0.000 0.453 57 K N -0.848 119.505 120.400 -0.079 0.000 2.103 57 K HA -0.134 4.186 4.320 0.000 0.000 0.207 57 K C 1.083 177.440 176.600 -0.405 0.000 1.048 57 K CA 1.251 57.356 56.287 -0.304 0.000 0.930 57 K CB -0.264 31.924 32.500 -0.520 0.000 0.716 57 K HN 0.204 nan 8.250 nan 0.000 0.444 58 F N 1.563 121.512 119.950 -0.002 0.000 2.777 58 F HA 0.179 4.706 4.527 0.000 0.000 0.291 58 F C 0.114 175.901 175.800 -0.023 0.000 1.187 58 F CA -0.420 57.570 58.000 -0.018 0.000 1.406 58 F CB -0.556 38.426 39.000 -0.030 0.000 0.982 58 F HN 0.008 nan 8.300 nan 0.000 0.509 59 N N 0.951 119.699 118.700 0.079 0.000 2.701 59 N HA -0.197 4.543 4.740 0.000 0.000 0.250 59 N C -0.047 175.501 175.510 0.064 0.000 1.046 59 N CA 1.002 54.085 53.050 0.055 0.000 0.733 59 N CB -1.001 37.504 38.487 0.029 0.000 0.973 59 N HN 0.416 nan 8.380 nan 0.000 0.541 60 S N -0.920 114.838 115.700 0.097 0.000 2.580 60 S HA 0.385 4.855 4.470 0.000 0.000 0.274 60 S C 1.040 175.706 174.600 0.110 0.000 1.329 60 S CA -0.469 57.773 58.200 0.070 0.000 1.036 60 S CB 1.855 65.118 63.200 0.106 0.000 0.919 60 S HN 0.379 nan 8.310 nan 0.000 0.515 61 S N 0.645 116.407 115.700 0.104 0.000 2.580 61 S HA 0.040 4.510 4.470 0.000 0.000 0.261 61 S C 1.025 175.702 174.600 0.128 0.000 1.366 61 S CA 0.191 58.455 58.200 0.106 0.000 0.996 61 S CB 0.122 63.383 63.200 0.102 0.000 0.902 61 S HN 0.882 nan 8.310 nan 0.000 0.566 62 E N 0.894 121.135 120.200 0.068 0.000 2.047 62 E HA -0.071 4.279 4.350 0.000 0.000 0.191 62 E C 1.968 178.571 176.600 0.004 0.000 0.987 62 E CA 2.166 58.585 56.400 0.032 0.000 0.799 62 E CB -1.157 28.540 29.700 -0.005 0.000 0.752 62 E HN 0.788 nan 8.360 nan 0.000 0.449 63 T N 0.367 114.914 114.554 -0.012 0.000 2.652 63 T HA -0.172 4.178 4.350 0.000 0.000 0.267 63 T C 1.543 176.174 174.700 -0.115 0.000 1.039 63 T CA 1.513 63.532 62.100 -0.135 0.000 1.153 63 T CB -0.663 68.158 68.868 -0.079 0.000 0.863 63 T HN 0.255 nan 8.240 nan 0.000 0.428 64 F N 1.944 121.919 119.950 0.042 0.000 2.102 64 F HA -0.072 4.455 4.527 0.000 0.000 0.298 64 F C 2.251 178.143 175.800 0.154 0.000 1.105 64 F CA 1.339 59.469 58.000 0.217 0.000 1.239 64 F CB -0.179 38.927 39.000 0.176 0.000 0.991 64 F HN 0.000 nan 8.300 nan 0.000 0.474 65 K N -0.087 120.439 120.400 0.211 0.000 2.103 65 K HA -0.199 4.121 4.320 0.000 0.000 0.207 65 K C 1.674 178.274 176.600 -0.001 0.000 1.048 65 K CA 1.697 58.055 56.287 0.118 0.000 0.930 65 K CB -0.324 32.251 32.500 0.125 0.000 0.716 65 K HN 0.292 nan 8.250 nan 0.000 0.444 66 D N 0.136 120.493 120.400 -0.072 0.000 2.149 66 D HA -0.108 4.532 4.640 0.000 0.000 0.201 66 D C 1.741 177.975 176.300 -0.110 0.000 0.972 66 D CA 0.920 54.848 54.000 -0.120 0.000 0.835 66 D CB -0.197 40.481 40.800 -0.202 0.000 0.966 66 D HN 0.038 nan 8.370 nan 0.000 0.476 67 F N 1.317 121.187 119.950 -0.134 0.000 2.095 67 F HA -0.113 4.414 4.527 0.000 0.000 0.298 67 F C 2.436 178.117 175.800 -0.199 0.000 1.104 67 F CA 0.504 58.394 58.000 -0.184 0.000 1.232 67 F CB -0.761 38.058 39.000 -0.301 0.000 0.987 67 F HN -0.050 nan 8.300 nan 0.000 0.475 68 I N -0.528 120.005 120.570 -0.063 0.000 2.163 68 I HA -0.274 3.896 4.170 0.000 0.000 0.243 68 I C 2.749 178.871 176.117 0.008 0.000 1.085 68 I CA 1.518 62.793 61.300 -0.042 0.000 1.347 68 I CB -1.358 36.640 38.000 -0.002 0.000 1.044 68 I HN 0.206 nan 8.210 nan 0.000 0.408 69 G N 1.790 110.596 108.800 0.010 0.000 2.480 69 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 69 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 69 G C 1.579 176.479 174.900 -0.000 0.000 1.200 69 G CA 0.645 45.749 45.100 0.007 0.000 0.782 69 G HN 0.178 nan 8.290 nan 0.000 0.554 70 I N 0.593 121.170 120.570 0.012 0.000 2.118 70 I HA -0.201 3.969 4.170 0.000 0.000 0.241 70 I C 2.823 178.946 176.117 0.010 0.000 1.070 70 I CA 1.259 62.570 61.300 0.018 0.000 1.327 70 I CB -1.242 36.795 38.000 0.061 0.000 1.034 70 I HN 0.217 nan 8.210 nan 0.000 0.405 71 Q N 0.590 120.400 119.800 0.016 0.000 2.173 71 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 71 Q C 2.293 178.272 176.000 -0.035 0.000 0.989 71 Q CA 1.737 57.534 55.803 -0.009 0.000 0.872 71 Q CB -0.192 28.535 28.738 -0.018 0.000 0.909 71 Q HN 0.573 nan 8.270 nan 0.000 0.420 72 I N -0.022 120.517 120.570 -0.052 0.000 2.333 72 I HA -0.207 3.963 4.170 0.000 0.000 0.246 72 I C 2.426 178.509 176.117 -0.057 0.000 1.106 72 I CA 1.366 62.613 61.300 -0.088 0.000 1.411 72 I CB -0.541 37.378 38.000 -0.135 0.000 1.082 72 I HN 0.255 nan 8.210 nan 0.000 0.420 73 T N -0.626 113.908 114.554 -0.034 0.000 2.759 73 T HA -0.231 4.119 4.350 0.000 0.000 0.269 73 T C 1.963 176.654 174.700 -0.016 0.000 1.042 73 T CA 1.202 63.290 62.100 -0.020 0.000 1.140 73 T CB -0.481 68.381 68.868 -0.010 0.000 0.864 73 T HN 0.303 nan 8.240 nan 0.000 0.455 74 R N 0.978 121.468 120.500 -0.015 0.000 2.235 74 R HA 0.301 4.641 4.340 0.000 0.000 0.213 74 R C 2.857 179.150 176.300 -0.011 0.000 1.059 74 R CA 0.776 56.871 56.100 -0.008 0.000 0.997 74 R CB -0.452 29.846 30.300 -0.004 0.000 0.884 74 R HN 0.580 nan 8.270 nan 0.000 0.462 75 A N 1.673 124.479 122.820 -0.024 0.000 1.854 75 A HA -0.152 4.168 4.320 0.000 0.000 0.214 75 A C 1.687 179.260 177.584 -0.019 0.000 1.192 75 A CA 1.199 53.219 52.037 -0.028 0.000 0.611 75 A CB -0.330 18.639 19.000 -0.052 0.000 0.832 75 A HN 0.203 nan 8.150 nan 0.000 0.442 76 N N 0.936 119.624 118.700 -0.020 0.000 2.069 76 N HA -0.059 4.681 4.740 0.000 0.000 0.191 76 N C 1.298 176.808 175.510 -0.000 0.000 1.031 76 N CA 1.084 54.129 53.050 -0.008 0.000 0.852 76 N CB -1.067 37.417 38.487 -0.006 0.000 1.018 76 N HN 0.524 nan 8.380 nan 0.000 0.423 80 L N 1.212 122.434 121.223 -0.003 0.000 2.017 80 L HA -0.142 4.198 4.340 0.000 0.000 0.208 80 L C 2.470 179.333 176.870 -0.011 0.000 1.073 80 L CA 1.976 56.807 54.840 -0.015 0.000 0.745 80 L CB -0.088 41.960 42.059 -0.018 0.000 0.894 80 L HN 0.264 nan 8.230 nan 0.000 0.432 81 I N 0.031 120.603 120.570 0.003 0.000 2.151 81 I HA -0.329 3.841 4.170 0.000 0.000 0.243 81 I C 2.802 178.922 176.117 0.005 0.000 1.080 81 I CA 1.299 62.606 61.300 0.012 0.000 1.339 81 I CB -0.699 37.318 38.000 0.028 0.000 1.039 81 I HN 0.293 nan 8.210 nan 0.000 0.409 82 A N 0.831 123.653 122.820 0.003 0.000 1.948 82 A HA -0.204 4.116 4.320 0.000 0.000 0.220 82 A C 2.505 180.088 177.584 -0.002 0.000 1.177 82 A CA 2.169 54.207 52.037 0.001 0.000 0.636 82 A CB -0.720 18.280 19.000 0.001 0.000 0.815 82 A HN 0.493 nan 8.150 nan 0.000 0.449 83 A N -0.690 122.126 122.820 -0.006 0.000 1.970 83 A HA 0.194 4.514 4.320 0.000 0.000 0.216 83 A C 1.928 179.508 177.584 -0.008 0.000 1.170 83 A CA 0.999 53.030 52.037 -0.010 0.000 0.645 83 A CB -0.391 18.595 19.000 -0.022 0.000 0.816 83 A HN 0.442 nan 8.150 nan 0.000 0.447 84 L N -0.892 120.324 121.223 -0.012 0.000 2.610 84 L HA -0.066 4.274 4.340 0.000 0.000 0.232 84 L C 1.258 178.128 176.870 -0.001 0.000 1.149 84 L CA -0.102 54.731 54.840 -0.013 0.000 0.872 84 L CB -0.465 41.583 42.059 -0.019 0.000 0.992 84 L HN 0.377 nan 8.230 nan 0.000 0.447 85 R N 0.090 120.591 120.500 0.002 0.000 3.793 85 R HA -0.344 3.996 4.340 0.000 0.000 0.464 85 R C 1.212 177.511 176.300 -0.001 0.000 0.241 85 R CA 1.947 58.048 56.100 0.002 0.000 1.464 85 R CB -1.122 29.183 30.300 0.008 0.000 0.954 85 R HN 0.096 nan 8.270 nan 0.000 0.583 86 E N 1.121 121.320 120.200 -0.001 0.000 2.494 86 E HA 0.001 4.351 4.350 0.000 0.000 0.193 86 E C 1.259 177.855 176.600 -0.005 0.000 1.074 86 E CA 0.786 57.181 56.400 -0.007 0.000 0.867 86 E CB 0.112 29.808 29.700 -0.007 0.000 0.924 86 E HN 0.243 nan 8.360 nan 0.000 0.502 87 K N -0.420 119.980 120.400 -0.001 0.000 2.348 87 K HA 0.329 4.649 4.320 0.000 0.000 0.194 87 K C 0.213 176.822 176.600 0.015 0.000 1.052 87 K CA 0.457 56.744 56.287 0.000 0.000 1.004 87 K CB 0.296 32.790 32.500 -0.011 0.000 0.873 87 K HN 0.074 nan 8.250 nan 0.000 0.523 88 A N -0.236 122.597 122.820 0.021 0.000 2.257 88 A HA 0.366 4.686 4.320 0.000 0.000 0.289 88 A C -0.887 176.755 177.584 0.096 0.000 1.095 88 A CA -0.485 51.587 52.037 0.057 0.000 0.836 88 A CB -0.108 18.917 19.000 0.043 0.000 1.111 88 A HN 0.264 nan 8.150 nan 0.000 0.497 89 Y N 0.576 120.874 120.300 -0.003 0.000 2.397 89 Y HA 0.297 4.847 4.550 0.000 0.000 0.335 89 Y C -1.534 174.369 175.900 0.006 0.000 1.213 89 Y CA -0.888 57.216 58.100 0.006 0.000 1.391 89 Y CB 0.922 39.392 38.460 0.015 0.000 1.293 89 Y HN 0.479 nan 8.280 nan 0.000 0.557 90 P HA -0.095 nan 4.420 nan 0.000 0.219 90 P C -0.624 176.700 177.300 0.040 0.000 1.150 90 P CA 1.243 64.309 63.100 -0.056 0.000 0.814 90 P CB 0.049 31.667 31.700 -0.135 0.000 0.787 91 V N -3.958 116.038 119.914 0.138 0.000 2.834 91 V HA 0.411 4.532 4.120 0.000 0.000 0.313 91 V C 0.155 176.367 176.094 0.196 0.000 1.060 91 V CA -1.226 61.174 62.300 0.167 0.000 0.989 91 V CB 1.600 33.535 31.823 0.187 0.000 1.041 91 V HN -0.339 nan 8.190 nan 0.000 0.459 92 V N 3.177 123.156 119.914 0.109 0.000 2.715 92 V HA 0.204 4.324 4.120 0.000 0.000 0.299 92 V C 0.473 176.604 176.094 0.061 0.000 1.054 92 V CA 0.001 62.343 62.300 0.071 0.000 1.077 92 V CB 1.294 33.139 31.823 0.038 0.000 0.972 92 V HN 0.766 nan 8.190 nan 0.000 0.484 93 V N 5.000 124.924 119.914 0.016 0.000 2.607 93 V HA 0.250 4.370 4.120 0.000 0.000 0.289 93 V C 0.789 176.869 176.094 -0.023 0.000 1.053 93 V CA -0.082 62.202 62.300 -0.027 0.000 0.996 93 V CB 1.355 33.120 31.823 -0.096 0.000 0.995 93 V HN 1.020 nan 8.190 nan 0.000 0.476 94 E N 1.334 121.519 120.200 -0.025 0.000 2.364 94 E HA 0.119 4.469 4.350 0.000 0.000 0.203 94 E C -0.418 176.106 176.600 -0.128 0.000 0.888 94 E CA 0.223 56.589 56.400 -0.057 0.000 0.989 94 E CB 0.694 30.386 29.700 -0.015 0.000 0.985 94 E HN 1.000 nan 8.360 nan 0.000 0.499 95 D N -1.890 118.459 120.400 -0.086 0.000 2.477 95 D HA 0.172 4.812 4.640 0.000 0.000 0.234 95 D C 0.134 176.330 176.300 -0.173 0.000 1.048 95 D CA -0.742 53.147 54.000 -0.184 0.000 0.959 95 D CB 0.569 41.393 40.800 0.040 0.000 1.408 95 D HN -0.293 nan 8.370 nan 0.000 0.496 96 F N -0.334 119.202 119.950 -0.689 0.000 2.216 96 F HA 0.038 4.565 4.527 0.000 0.000 0.300 96 F C 1.495 176.859 175.800 -0.726 0.000 1.085 96 F CA -0.053 57.342 58.000 -1.008 0.000 1.326 96 F CB -1.073 36.692 39.000 -2.059 0.000 1.027 96 F HN 0.518 nan 8.300 nan 0.000 0.497 97 W N 0.401 121.687 121.300 -0.025 0.000 2.358 97 W HA -0.166 4.494 4.660 0.000 0.000 0.303 97 W C 2.383 179.031 176.519 0.216 0.000 1.208 97 W CA 1.097 58.541 57.345 0.163 0.000 1.274 97 W CB -0.973 28.529 29.460 0.070 0.000 1.138 97 W HN -0.082 nan 8.180 nan 0.000 0.515 98 E N 0.854 121.223 120.200 0.281 0.000 2.106 98 E HA -0.136 4.214 4.350 0.000 0.000 0.192 98 E C 2.222 178.808 176.600 -0.023 0.000 0.984 98 E CA 1.682 58.158 56.400 0.127 0.000 0.806 98 E CB -0.591 29.134 29.700 0.041 0.000 0.750 98 E HN 0.121 nan 8.360 nan 0.000 0.458 99 A N -0.403 122.416 122.820 -0.001 0.000 1.972 99 A HA -0.154 4.166 4.320 0.000 0.000 0.219 99 A C 2.092 179.714 177.584 0.064 0.000 1.169 99 A CA 1.353 53.358 52.037 -0.052 0.000 0.635 99 A CB -1.148 17.829 19.000 -0.038 0.000 0.810 99 A HN 0.598 nan 8.150 nan 0.000 0.446 100 W N 0.941 122.269 121.300 0.047 0.000 2.355 100 W HA -0.162 4.498 4.660 0.000 0.000 0.309 100 W C 2.067 178.637 176.519 0.085 0.000 1.206 100 W CA 2.126 59.546 57.345 0.126 0.000 1.284 100 W CB -0.021 29.611 29.460 0.285 0.000 1.145 100 W HN 0.233 nan 8.180 nan 0.000 0.502 101 K N 0.120 120.780 120.400 0.432 0.000 2.009 101 K HA -0.218 4.102 4.320 0.000 0.000 0.210 101 K C 2.304 178.921 176.600 0.029 0.000 1.049 101 K CA 1.846 58.284 56.287 0.251 0.000 0.929 101 K CB -0.947 31.757 32.500 0.340 0.000 0.714 101 K HN 0.198 nan 8.250 nan 0.000 0.440 102 A N 1.229 124.027 122.820 -0.036 0.000 1.940 102 A HA -0.216 4.104 4.320 0.000 0.000 0.221 102 A C 2.422 179.993 177.584 -0.022 0.000 1.190 102 A CA 2.134 54.179 52.037 0.014 0.000 0.647 102 A CB -1.042 17.814 19.000 -0.241 0.000 0.821 102 A HN 0.122 nan 8.150 nan 0.000 0.457 103 V N -0.039 119.787 119.914 -0.146 0.000 2.332 103 V HA -0.292 3.828 4.120 0.000 0.000 0.248 103 V C 2.757 178.699 176.094 -0.254 0.000 1.055 103 V CA 2.135 64.310 62.300 -0.208 0.000 1.038 103 V CB -0.806 30.832 31.823 -0.308 0.000 0.651 103 V HN 0.587 nan 8.190 nan 0.000 0.450 104 Q N -0.169 119.407 119.800 -0.372 0.000 2.016 104 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 104 Q C 2.112 178.037 176.000 -0.123 0.000 0.978 104 Q CA 1.316 56.926 55.803 -0.321 0.000 0.833 104 Q CB -0.686 27.805 28.738 -0.413 0.000 0.895 104 Q HN 0.507 nan 8.270 nan 0.000 0.427 105 L N 1.236 122.436 121.223 -0.038 0.000 2.700 105 L HA -0.064 4.276 4.340 0.000 0.000 0.240 105 L C -0.114 176.759 176.870 0.004 0.000 1.162 105 L CA 0.105 54.954 54.840 0.016 0.000 0.874 105 L CB -0.160 41.950 42.059 0.086 0.000 1.001 105 L HN 0.133 nan 8.230 nan 0.000 0.447 106 K N 0.468 120.850 120.400 -0.030 0.000 3.156 106 K HA -0.173 4.147 4.320 0.000 0.000 0.266 106 K C -0.468 176.135 176.600 0.005 0.000 0.966 106 K CA 0.955 57.227 56.287 -0.026 0.000 0.719 106 K CB -1.371 31.112 32.500 -0.028 0.000 1.333 106 K HN 0.236 nan 8.250 nan 0.000 0.468 107 K N -0.035 120.388 120.400 0.038 0.000 2.340 107 K HA 0.504 4.824 4.320 0.000 0.000 0.244 107 K C 0.621 177.265 176.600 0.074 0.000 0.973 107 K CA -0.893 55.439 56.287 0.076 0.000 0.828 107 K CB 1.515 34.109 32.500 0.156 0.000 1.226 107 K HN 0.045 nan 8.250 nan 0.000 0.437 108 I N 4.401 125.011 120.570 0.066 0.000 2.301 108 I HA 0.137 4.307 4.170 0.000 0.000 0.292 108 I C -1.939 174.215 176.117 0.061 0.000 1.046 108 I CA -1.882 59.442 61.300 0.040 0.000 1.282 108 I CB 1.153 39.158 38.000 0.009 0.000 1.409 108 I HN 0.081 nan 8.210 nan 0.000 0.484 109 P HA 0.186 nan 4.420 nan 0.000 0.281 109 P C -0.368 176.922 177.300 -0.017 0.000 1.286 109 P CA 0.011 63.080 63.100 -0.052 0.000 0.772 109 P CB 1.461 33.067 31.700 -0.157 0.000 0.862 113 G N -1.196 107.586 108.800 -0.030 0.000 2.588 113 G HA2 0.499 4.459 3.960 0.000 0.000 0.281 113 G HA3 0.499 4.459 3.960 0.000 0.000 0.281 113 G C 1.034 175.857 174.900 -0.127 0.000 1.236 113 G CA 1.319 46.386 45.100 -0.055 0.000 0.969 113 G HN 1.377 nan 8.290 nan 0.000 0.504 114 T N -2.937 111.459 114.554 -0.264 0.000 3.151 114 T HA 0.299 4.649 4.350 0.000 0.000 0.239 114 T C 0.459 174.888 174.700 -0.451 0.000 0.979 114 T CA 0.995 62.783 62.100 -0.520 0.000 1.194 114 T CB 0.070 68.311 68.868 -1.046 0.000 0.982 114 T HN 0.825 nan 8.240 nan 0.000 0.428 115 H N -0.466 118.599 119.070 -0.009 0.000 2.990 115 H HA 0.715 5.271 4.556 0.000 0.000 0.336 115 H C -3.399 171.922 175.328 -0.011 0.000 1.306 115 H CA -2.735 53.320 56.048 0.012 0.000 1.118 115 H CB -0.552 29.222 29.762 0.021 0.000 1.856 115 H HN -0.026 nan 8.280 nan 0.000 0.538 116 P HA 0.183 nan 4.420 nan 0.000 0.267 116 P C 0.848 178.085 177.300 -0.105 0.000 1.201 116 P CA 1.835 64.838 63.100 -0.163 0.000 0.775 116 P CB 0.353 31.816 31.700 -0.395 0.000 0.854 117 G N 0.288 108.973 108.800 -0.192 0.000 2.132 117 G HA2 -0.165 3.795 3.960 0.000 0.000 0.234 117 G HA3 -0.165 3.795 3.960 0.000 0.000 0.234 117 G C -0.188 174.322 174.900 -0.649 0.000 0.989 117 G CA -0.386 44.492 45.100 -0.370 0.000 0.676 117 G HN 0.725 nan 8.290 nan 0.000 0.522 118 H N 0.900 119.973 119.070 0.004 0.000 3.172 118 H HA 0.374 4.930 4.556 0.000 0.000 0.322 118 H C 0.634 175.959 175.328 -0.005 0.000 1.003 118 H CA 0.142 56.198 56.048 0.013 0.000 1.466 118 H CB 0.866 30.651 29.762 0.038 0.000 1.673 118 H HN 0.423 nan 8.280 nan 0.000 0.512 119 T N 0.144 114.748 114.554 0.083 0.000 2.856 119 T HA 0.002 4.352 4.350 0.000 0.000 0.306 119 T C 1.542 176.279 174.700 0.061 0.000 1.062 119 T CA -0.189 61.941 62.100 0.050 0.000 1.083 119 T CB 1.086 69.973 68.868 0.032 0.000 0.984 119 T HN 0.424 nan 8.240 nan 0.000 0.542 120 T N 1.391 115.968 114.554 0.038 0.000 2.635 120 T HA -0.162 4.188 4.350 0.000 0.000 0.267 120 T C 1.587 176.309 174.700 0.037 0.000 1.040 120 T CA 1.868 63.988 62.100 0.033 0.000 1.156 120 T CB -0.600 68.281 68.868 0.023 0.000 0.863 120 T HN 0.696 nan 8.240 nan 0.000 0.430 121 D N 1.275 121.695 120.400 0.033 0.000 2.103 121 D HA -0.119 4.521 4.640 0.000 0.000 0.190 121 D C 2.409 178.733 176.300 0.040 0.000 0.997 121 D CA 1.526 55.543 54.000 0.028 0.000 0.833 121 D CB -0.778 40.037 40.800 0.024 0.000 0.961 121 D HN 0.413 nan 8.370 nan 0.000 0.447 122 A N 0.885 123.743 122.820 0.063 0.000 1.869 122 A HA -0.230 4.090 4.320 0.000 0.000 0.218 122 A C 2.643 180.285 177.584 0.096 0.000 1.203 122 A CA 2.315 54.408 52.037 0.094 0.000 0.638 122 A CB -1.089 18.001 19.000 0.151 0.000 0.831 122 A HN 0.161 nan 8.150 nan 0.000 0.450 123 V N -0.141 119.830 119.914 0.096 0.000 2.317 123 V HA -0.337 3.783 4.120 0.000 0.000 0.251 123 V C 3.032 179.198 176.094 0.120 0.000 1.065 123 V CA 2.338 64.700 62.300 0.104 0.000 1.049 123 V CB -1.475 30.378 31.823 0.052 0.000 0.651 123 V HN 0.696 nan 8.190 nan 0.000 0.450 124 A N -0.037 122.810 122.820 0.045 0.000 1.845 124 A HA -0.144 4.176 4.320 0.000 0.000 0.215 124 A C 2.485 180.038 177.584 -0.051 0.000 1.195 124 A CA 2.424 54.452 52.037 -0.016 0.000 0.616 124 A CB -1.097 17.894 19.000 -0.015 0.000 0.832 124 A HN 0.613 nan 8.150 nan 0.000 0.443 125 A N -0.256 122.554 122.820 -0.017 0.000 1.873 125 A HA -0.167 4.153 4.320 0.000 0.000 0.218 125 A C 2.194 179.764 177.584 -0.022 0.000 1.193 125 A CA 1.818 53.841 52.037 -0.023 0.000 0.629 125 A CB -0.850 18.153 19.000 0.006 0.000 0.826 125 A HN 0.508 nan 8.150 nan 0.000 0.447 126 L N -0.610 120.637 121.223 0.039 0.000 2.127 126 L HA -0.167 4.173 4.340 0.000 0.000 0.211 126 L C 2.586 179.407 176.870 -0.082 0.000 1.089 126 L CA 0.828 55.728 54.840 0.099 0.000 0.757 126 L CB -0.506 41.696 42.059 0.237 0.000 0.899 126 L HN 0.473 nan 8.230 nan 0.000 0.434 127 L N 0.260 121.255 121.223 -0.380 0.000 2.027 127 L HA -0.147 4.193 4.340 0.000 0.000 0.206 127 L C 2.709 179.317 176.870 -0.438 0.000 1.074 127 L CA 2.152 56.381 54.840 -1.019 0.000 0.745 127 L CB -0.942 40.637 42.059 -0.801 0.000 0.898 127 L HN 0.242 nan 8.230 nan 0.000 0.433 128 A N -0.176 122.497 122.820 -0.244 0.000 1.948 128 A HA -0.289 4.031 4.320 0.000 0.000 0.220 128 A C 2.252 179.769 177.584 -0.112 0.000 1.177 128 A CA 1.997 53.939 52.037 -0.158 0.000 0.636 128 A CB -0.628 18.296 19.000 -0.128 0.000 0.815 128 A HN 0.680 nan 8.150 nan 0.000 0.449 129 E N -1.592 118.559 120.200 -0.082 0.000 2.107 129 E HA -0.149 4.201 4.350 0.000 0.000 0.191 129 E C 1.781 178.361 176.600 -0.034 0.000 0.982 129 E CA 0.929 57.305 56.400 -0.039 0.000 0.809 129 E CB -0.242 29.460 29.700 0.004 0.000 0.756 129 E HN 0.579 nan 8.360 nan 0.000 0.459 130 F N 1.588 121.414 119.950 -0.206 0.000 2.046 130 F HA -0.147 4.381 4.527 0.000 0.000 0.297 130 F C 1.875 177.583 175.800 -0.153 0.000 1.123 130 F CA 1.544 59.420 58.000 -0.207 0.000 1.199 130 F CB -0.185 38.571 39.000 -0.408 0.000 0.972 130 F HN -0.019 nan 8.300 nan 0.000 0.474 131 L N 0.229 121.419 121.223 -0.056 0.000 2.610 131 L HA -0.046 4.294 4.340 0.000 0.000 0.232 131 L C 0.284 177.102 176.870 -0.088 0.000 1.149 131 L CA 0.346 55.151 54.840 -0.060 0.000 0.872 131 L CB -0.716 41.341 42.059 -0.003 0.000 0.992 131 L HN 0.135 nan 8.230 nan 0.000 0.447 132 K N -0.166 120.172 120.400 -0.104 0.000 3.244 132 K HA -0.167 4.153 4.320 0.000 0.000 0.270 132 K C 0.140 176.699 176.600 -0.068 0.000 1.016 132 K CA 0.796 57.035 56.287 -0.079 0.000 0.754 132 K CB -1.779 30.678 32.500 -0.071 0.000 1.326 132 K HN 0.380 nan 8.250 nan 0.000 0.465 133 A N 0.224 122.995 122.820 -0.081 0.000 2.366 133 A HA 0.321 4.641 4.320 0.000 0.000 0.249 133 A C 0.948 178.484 177.584 -0.080 0.000 1.084 133 A CA 0.127 52.111 52.037 -0.088 0.000 0.794 133 A CB 0.327 19.256 19.000 -0.119 0.000 1.034 133 A HN 0.329 nan 8.150 nan 0.000 0.491 134 D N -0.610 119.742 120.400 -0.081 0.000 2.277 134 D HA 0.215 4.855 4.640 0.000 0.000 0.209 134 D C 0.244 176.491 176.300 -0.090 0.000 0.970 134 D CA 0.587 54.546 54.000 -0.068 0.000 0.874 134 D CB 0.246 41.018 40.800 -0.046 0.000 0.982 134 D HN 0.310 nan 8.370 nan 0.000 0.504 135 L N 0.445 121.587 121.223 -0.136 0.000 2.393 135 L HA 0.485 4.825 4.340 0.000 0.000 0.260 135 L C -1.959 174.774 176.870 -0.228 0.000 1.002 135 L CA -1.173 53.566 54.840 -0.168 0.000 0.818 135 L CB 2.461 44.404 42.059 -0.194 0.000 1.369 135 L HN -0.119 nan 8.230 nan 0.000 0.412 136 L N 4.312 125.410 121.223 -0.207 0.000 2.377 136 L HA 0.468 4.808 4.340 0.000 0.000 0.270 136 L C -1.206 175.526 176.870 -0.230 0.000 0.991 136 L CA -0.275 54.433 54.840 -0.219 0.000 0.851 136 L CB 1.550 43.527 42.059 -0.136 0.000 1.218 136 L HN 0.234 nan 8.230 nan 0.000 0.420 137 V N 6.036 125.746 119.914 -0.340 0.000 2.368 137 V HA 0.317 4.437 4.120 0.000 0.000 0.266 137 V C 0.105 176.136 176.094 -0.105 0.000 1.045 137 V CA -0.572 61.574 62.300 -0.256 0.000 0.899 137 V CB 1.293 32.894 31.823 -0.370 0.000 1.006 137 V HN 0.476 nan 8.190 nan 0.000 0.470 138 V N 7.275 127.149 119.914 -0.065 0.000 2.320 138 V HA 0.329 4.449 4.120 0.000 0.000 0.265 138 V C 0.319 176.422 176.094 0.015 0.000 1.048 138 V CA -0.135 62.157 62.300 -0.014 0.000 0.865 138 V CB 0.859 32.671 31.823 -0.018 0.000 1.043 138 V HN 0.686 nan 8.190 nan 0.000 0.474 139 I N 4.836 125.442 120.570 0.059 0.000 2.241 139 I HA 0.170 4.340 4.170 0.000 0.000 0.294 139 I C 0.935 177.086 176.117 0.057 0.000 1.145 139 I CA 0.426 61.772 61.300 0.076 0.000 1.261 139 I CB 0.630 38.711 38.000 0.135 0.000 1.475 139 I HN 0.542 nan 8.210 nan 0.000 0.533 140 T N 2.908 117.481 114.554 0.033 0.000 2.867 140 T HA 0.148 4.498 4.350 0.000 0.000 0.286 140 T C 1.128 175.829 174.700 0.003 0.000 1.022 140 T CA -0.515 61.596 62.100 0.019 0.000 0.933 140 T CB 0.736 69.612 68.868 0.013 0.000 1.280 140 T HN 0.774 nan 8.240 nan 0.000 0.566 141 N N -0.064 118.627 118.700 -0.015 0.000 2.314 141 N HA 0.231 4.971 4.740 0.000 0.000 0.200 141 N C -0.080 175.404 175.510 -0.044 0.000 1.135 141 N CA -0.492 52.535 53.050 -0.039 0.000 0.835 141 N CB 0.452 38.913 38.487 -0.043 0.000 0.989 141 N HN 0.196 nan 8.380 nan 0.000 0.478 142 V N -0.246 119.652 119.914 -0.027 0.000 2.960 142 V HA 0.104 4.224 4.120 0.000 0.000 0.315 142 V C 0.434 176.548 176.094 0.032 0.000 1.087 142 V CA -0.722 61.556 62.300 -0.037 0.000 0.982 142 V CB 1.785 33.564 31.823 -0.074 0.000 1.039 142 V HN 0.081 nan 8.190 nan 0.000 0.437 143 D N 2.094 122.539 120.400 0.076 0.000 2.149 143 D HA 0.055 4.695 4.640 0.000 0.000 0.198 143 D C 0.460 176.898 176.300 0.230 0.000 0.990 143 D CA 1.809 55.918 54.000 0.181 0.000 0.839 143 D CB 0.486 41.461 40.800 0.291 0.000 0.948 143 D HN 0.841 nan 8.370 nan 0.000 0.460 144 G N -1.430 107.583 108.800 0.355 0.000 2.427 144 G HA2 0.274 4.234 3.960 0.000 0.000 0.306 144 G HA3 0.274 4.234 3.960 0.000 0.000 0.306 144 G C -1.608 173.489 174.900 0.328 0.000 1.280 144 G CA -0.312 44.939 45.100 0.251 0.000 0.837 144 G HN -0.047 nan 8.290 nan 0.000 0.482 145 V N 1.891 121.920 119.914 0.192 0.000 2.322 145 V HA 0.349 4.469 4.120 0.000 0.000 0.258 145 V C -0.594 175.616 176.094 0.193 0.000 1.074 145 V CA -0.429 61.981 62.300 0.183 0.000 0.909 145 V CB -0.665 31.208 31.823 0.084 0.000 1.090 145 V HN 0.434 nan 8.190 nan 0.000 0.486 146 Y N 2.470 122.775 120.300 0.009 0.000 2.300 146 Y HA 0.182 4.732 4.550 0.000 0.000 0.328 146 Y C 2.126 178.030 175.900 0.007 0.000 1.270 146 Y CA -0.397 57.708 58.100 0.008 0.000 1.352 146 Y CB 0.690 39.154 38.460 0.007 0.000 1.286 146 Y HN 0.709 nan 8.280 nan 0.000 0.536 147 T N -1.214 113.418 114.554 0.130 0.000 2.996 147 T HA 0.295 4.645 4.350 0.000 0.000 0.271 147 T C 0.374 175.124 174.700 0.084 0.000 1.126 147 T CA 0.809 62.954 62.100 0.076 0.000 1.103 147 T CB -0.411 68.484 68.868 0.045 0.000 0.870 147 T HN 0.748 nan 8.240 nan 0.000 0.528 148 A N 0.369 123.262 122.820 0.121 0.000 2.590 148 A HA 0.446 4.766 4.320 0.000 0.000 0.294 148 A C -1.130 176.491 177.584 0.061 0.000 1.046 148 A CA -0.744 51.338 52.037 0.076 0.000 0.684 148 A CB 0.452 19.484 19.000 0.054 0.000 1.279 148 A HN 0.157 nan 8.150 nan 0.000 0.415 149 D N 2.023 122.433 120.400 0.016 0.000 2.536 149 D HA 0.036 4.676 4.640 0.000 0.000 0.260 149 D C -1.304 174.961 176.300 -0.059 0.000 1.270 149 D CA -0.462 53.519 54.000 -0.032 0.000 0.934 149 D CB 0.760 41.544 40.800 -0.026 0.000 1.129 149 D HN 0.112 nan 8.370 nan 0.000 0.533 150 P HA -0.194 nan 4.420 nan 0.000 0.216 150 P C 1.030 178.273 177.300 -0.094 0.000 1.157 150 P CA 1.663 64.661 63.100 -0.170 0.000 0.880 150 P CB 0.166 31.621 31.700 -0.409 0.000 0.791 151 K N -0.668 119.675 120.400 -0.096 0.000 2.442 151 K HA -0.118 4.202 4.320 0.000 0.000 0.198 151 K C 1.691 178.270 176.600 -0.036 0.000 1.044 151 K CA 1.064 57.315 56.287 -0.060 0.000 0.948 151 K CB -0.107 32.358 32.500 -0.058 0.000 0.762 151 K HN 0.284 nan 8.250 nan 0.000 0.472 152 K N 0.105 120.486 120.400 -0.031 0.000 2.230 152 K HA -0.001 4.319 4.320 0.000 0.000 0.219 152 K C 0.469 177.066 176.600 -0.004 0.000 1.033 152 K CA 0.254 56.532 56.287 -0.015 0.000 0.937 152 K CB 0.206 32.700 32.500 -0.011 0.000 1.018 152 K HN -0.102 nan 8.250 nan 0.000 0.463 153 D N 1.779 122.181 120.400 0.004 0.000 2.493 153 D HA 0.174 4.814 4.640 0.000 0.000 0.235 153 D C -2.233 174.083 176.300 0.027 0.000 1.117 153 D CA -2.328 51.681 54.000 0.016 0.000 0.930 153 D CB 1.241 42.054 40.800 0.022 0.000 1.010 153 D HN -0.133 nan 8.370 nan 0.000 0.514 154 P HA -0.060 nan 4.420 nan 0.000 0.231 154 P C 0.674 178.002 177.300 0.045 0.000 1.154 154 P CA 0.837 63.956 63.100 0.032 0.000 0.762 154 P CB 0.246 31.957 31.700 0.019 0.000 0.790 155 T N -1.237 113.341 114.554 0.040 0.000 3.317 155 T HA 0.304 4.654 4.350 0.000 0.000 0.250 155 T C 0.761 175.492 174.700 0.052 0.000 1.106 155 T CA 0.102 62.224 62.100 0.038 0.000 0.986 155 T CB -0.352 68.532 68.868 0.027 0.000 1.010 155 T HN 0.060 nan 8.240 nan 0.000 0.560 156 A N 1.222 124.092 122.820 0.083 0.000 2.330 156 A HA 0.839 5.159 4.320 0.000 0.000 0.329 156 A C -0.068 177.616 177.584 0.168 0.000 1.135 156 A CA -0.783 51.328 52.037 0.123 0.000 0.817 156 A CB 1.618 20.720 19.000 0.169 0.000 1.269 156 A HN 0.304 nan 8.150 nan 0.000 0.469 157 K N -0.092 120.354 120.400 0.077 0.000 2.469 157 K HA 0.368 4.688 4.320 0.000 0.000 0.268 157 K C -0.630 175.691 176.600 -0.466 0.000 1.027 157 K CA -0.854 55.362 56.287 -0.119 0.000 0.893 157 K CB 2.222 34.666 32.500 -0.093 0.000 1.460 157 K HN 0.858 nan 8.250 nan 0.000 0.449 158 K N 0.256 120.132 120.400 -0.872 0.000 2.440 158 K HA 0.486 4.806 4.320 0.000 0.000 0.252 158 K C -0.411 176.008 176.600 -0.301 0.000 1.044 158 K CA -0.456 55.357 56.287 -0.790 0.000 0.962 158 K CB 0.412 32.420 32.500 -0.819 0.000 1.269 158 K HN 0.433 nan 8.250 nan 0.000 0.505 159 I N 1.400 121.859 120.570 -0.184 0.000 2.540 159 I HA 0.133 4.303 4.170 0.000 0.000 0.280 159 I C 0.290 176.374 176.117 -0.054 0.000 1.083 159 I CA -0.967 60.279 61.300 -0.090 0.000 1.080 159 I CB 1.855 39.826 38.000 -0.049 0.000 1.205 159 I HN 0.576 nan 8.210 nan 0.000 0.459 160 K N 3.421 123.791 120.400 -0.050 0.000 2.144 160 K HA -0.098 4.222 4.320 0.000 0.000 0.209 160 K C 0.468 177.073 176.600 0.008 0.000 1.047 160 K CA 1.577 57.853 56.287 -0.019 0.000 0.927 160 K CB -0.080 32.399 32.500 -0.035 0.000 0.716 160 K HN 0.575 nan 8.250 nan 0.000 0.454 164 P HA -0.170 nan 4.420 nan 0.000 0.217 164 P C 0.570 177.874 177.300 0.006 0.000 1.148 164 P CA 1.528 64.631 63.100 0.004 0.000 0.828 164 P CB 0.450 32.151 31.700 0.002 0.000 0.783 165 E N -0.318 119.885 120.200 0.005 0.000 2.106 165 E HA -0.166 4.184 4.350 0.000 0.000 0.192 165 E C 1.895 178.500 176.600 0.007 0.000 0.984 165 E CA 1.071 57.474 56.400 0.006 0.000 0.806 165 E CB -0.810 28.892 29.700 0.005 0.000 0.750 165 E HN 0.421 nan 8.360 nan 0.000 0.458 166 E N -0.035 120.169 120.200 0.007 0.000 2.106 166 E HA -0.160 4.190 4.350 0.000 0.000 0.192 166 E C 1.943 178.549 176.600 0.011 0.000 0.984 166 E CA 0.573 56.978 56.400 0.008 0.000 0.806 166 E CB -0.095 29.609 29.700 0.006 0.000 0.750 166 E HN 0.115 nan 8.360 nan 0.000 0.458 167 L N 1.069 122.298 121.223 0.012 0.000 1.994 167 L HA -0.166 4.174 4.340 0.000 0.000 0.208 167 L C 2.114 178.993 176.870 0.015 0.000 1.071 167 L CA 1.493 56.342 54.840 0.015 0.000 0.745 167 L CB -0.422 41.645 42.059 0.013 0.000 0.892 167 L HN 0.112 nan 8.230 nan 0.000 0.431 168 L N -0.537 120.693 121.223 0.012 0.000 2.189 168 L HA -0.258 4.082 4.340 0.000 0.000 0.214 168 L C 2.424 179.301 176.870 0.012 0.000 1.097 168 L CA 1.554 56.401 54.840 0.012 0.000 0.764 168 L CB -0.539 41.526 42.059 0.010 0.000 0.900 168 L HN 0.458 nan 8.230 nan 0.000 0.436 169 E N -0.220 119.987 120.200 0.012 0.000 2.170 169 E HA -0.079 4.271 4.350 0.000 0.000 0.191 169 E C 2.218 178.827 176.600 0.015 0.000 0.981 169 E CA 0.682 57.089 56.400 0.012 0.000 0.830 169 E CB 0.066 29.773 29.700 0.011 0.000 0.775 169 E HN 0.521 nan 8.360 nan 0.000 0.470 170 I N 1.552 122.133 120.570 0.019 0.000 2.614 170 I HA -0.137 4.033 4.170 0.000 0.000 0.258 170 I C 1.903 178.034 176.117 0.024 0.000 1.189 170 I CA 0.756 62.071 61.300 0.025 0.000 1.462 170 I CB 0.072 38.092 38.000 0.033 0.000 1.092 170 I HN 0.029 nan 8.210 nan 0.000 0.442 171 V N -1.948 117.977 119.914 0.019 0.000 3.319 171 V HA 0.524 4.644 4.120 0.000 0.000 0.317 171 V C 0.781 176.883 176.094 0.012 0.000 1.411 171 V CA -0.163 62.147 62.300 0.017 0.000 1.112 171 V CB -0.675 31.158 31.823 0.016 0.000 1.031 171 V HN 0.377 nan 8.190 nan 0.000 0.448 172 G N 1.760 110.567 108.800 0.012 0.000 2.920 172 G HA2 -0.292 3.668 3.960 0.000 0.000 0.210 172 G HA3 -0.292 3.668 3.960 0.000 0.000 0.210 172 G C 0.041 174.946 174.900 0.008 0.000 0.806 172 G CA 0.424 45.529 45.100 0.009 0.000 0.853 172 G HN 0.733 nan 8.290 nan 0.000 0.333 173 K N 2.083 122.488 120.400 0.008 0.000 3.165 173 K HA 0.318 4.638 4.320 0.000 0.000 0.270 173 K C 1.275 177.879 176.600 0.006 0.000 1.111 173 K CA 0.281 56.572 56.287 0.007 0.000 1.216 173 K CB -0.499 32.006 32.500 0.008 0.000 1.229 173 K HN 0.717 nan 8.250 nan 0.000 0.435 174 G N 1.293 110.096 108.800 0.005 0.000 2.333 174 G HA2 0.108 4.068 3.960 0.000 0.000 0.290 174 G HA3 0.108 4.068 3.960 0.000 0.000 0.290 174 G C 0.398 175.299 174.900 0.002 0.000 1.150 174 G CA -0.657 44.445 45.100 0.003 0.000 0.895 174 G HN 0.545 nan 8.290 nan 0.000 0.444 175 I N 1.364 121.935 120.570 0.001 0.000 3.384 175 I HA -0.091 4.079 4.170 0.000 0.000 0.310 175 I C 1.201 177.316 176.117 -0.003 0.000 1.279 175 I CA 0.832 62.132 61.300 -0.001 0.000 1.283 175 I CB -0.028 37.972 38.000 -0.001 0.000 1.011 175 I HN 0.675 nan 8.210 nan 0.000 0.566 176 E N -0.376 119.822 120.200 -0.002 0.000 2.474 176 E HA 0.032 4.382 4.350 0.000 0.000 0.215 176 E C 1.155 177.753 176.600 -0.004 0.000 0.867 176 E CA -0.101 56.297 56.400 -0.004 0.000 1.135 176 E CB 0.337 30.036 29.700 -0.003 0.000 1.147 176 E HN 0.386 nan 8.360 nan 0.000 0.534 177 K N 1.408 121.807 120.400 -0.002 0.000 2.522 177 K HA 0.192 4.512 4.320 0.000 0.000 0.194 177 K C 0.293 176.892 176.600 -0.002 0.000 1.026 177 K CA -0.136 56.151 56.287 -0.000 0.000 1.119 177 K CB 0.441 32.943 32.500 0.002 0.000 0.856 177 K HN -0.049 nan 8.250 nan 0.000 0.513 178 A N 0.933 123.750 122.820 -0.005 0.000 2.410 178 A HA 0.437 4.757 4.320 0.000 0.000 0.292 178 A C 1.098 178.672 177.584 -0.015 0.000 1.232 178 A CA 0.540 52.572 52.037 -0.009 0.000 0.893 178 A CB -0.260 18.732 19.000 -0.014 0.000 1.131 178 A HN 0.469 nan 8.150 nan 0.000 0.530 179 G N 1.728 110.521 108.800 -0.012 0.000 2.296 179 G HA2 -0.131 3.829 3.960 0.000 0.000 0.188 179 G HA3 -0.131 3.829 3.960 0.000 0.000 0.188 179 G C 0.692 175.589 174.900 -0.005 0.000 1.000 179 G CA 0.364 45.455 45.100 -0.015 0.000 0.672 179 G HN 1.821 nan 8.290 nan 0.000 0.483 180 S N 0.416 116.115 115.700 -0.002 0.000 2.606 180 S HA 0.697 5.167 4.470 0.000 0.000 0.257 180 S C 1.335 175.938 174.600 0.004 0.000 1.327 180 S CA 0.964 59.165 58.200 0.002 0.000 0.984 180 S CB 1.657 64.858 63.200 0.002 0.000 0.941 180 S HN 0.515 nan 8.310 nan 0.000 0.576 181 S N 0.421 116.124 115.700 0.004 0.000 2.339 181 S HA 0.341 4.811 4.470 0.000 0.000 0.189 181 S C 0.796 175.400 174.600 0.005 0.000 0.966 181 S CA 0.473 58.676 58.200 0.005 0.000 0.925 181 S CB -0.720 62.482 63.200 0.004 0.000 0.890 181 S HN 1.202 nan 8.310 nan 0.000 0.539 182 S N -0.404 115.297 115.700 0.002 0.000 3.678 182 S HA -0.182 4.288 4.470 0.000 0.000 0.657 182 S C 0.812 175.414 174.600 0.003 0.000 2.117 182 S CA 0.482 58.683 58.200 0.002 0.000 2.262 182 S CB -1.091 62.113 63.200 0.007 0.000 0.326 182 S HN 0.724 nan 8.310 nan 0.000 1.652 183 V N 1.820 121.738 119.914 0.006 0.000 2.469 183 V HA 0.153 4.273 4.120 0.000 0.000 0.251 183 V C 0.844 176.947 176.094 0.015 0.000 1.064 183 V CA 2.390 64.697 62.300 0.012 0.000 1.066 183 V CB -0.481 31.359 31.823 0.029 0.000 0.667 183 V HN 0.487 nan 8.190 nan 0.000 0.461 184 I N 0.640 121.220 120.570 0.016 0.000 2.586 184 I HA 0.317 4.487 4.170 0.000 0.000 0.288 184 I C -1.182 174.944 176.117 0.015 0.000 1.147 184 I CA -0.876 60.433 61.300 0.015 0.000 1.047 184 I CB 1.722 39.731 38.000 0.015 0.000 1.244 184 I HN 0.023 nan 8.210 nan 0.000 0.429 185 D N 8.135 128.544 120.400 0.016 0.000 2.586 185 D HA -0.024 4.616 4.640 0.000 0.000 0.234 185 D C -1.572 174.739 176.300 0.017 0.000 1.132 185 D CA -0.764 53.246 54.000 0.017 0.000 0.860 185 D CB 0.867 41.680 40.800 0.022 0.000 1.159 185 D HN 0.237 nan 8.370 nan 0.000 0.490 186 P HA -0.199 nan 4.420 nan 0.000 0.216 186 P C 1.798 179.108 177.300 0.017 0.000 1.167 186 P CA 0.735 63.843 63.100 0.014 0.000 0.914 186 P CB 0.200 31.906 31.700 0.010 0.000 0.793 187 L N -1.353 119.881 121.223 0.019 0.000 2.042 187 L HA -0.205 4.135 4.340 0.000 0.000 0.210 187 L C 2.262 179.155 176.870 0.037 0.000 1.076 187 L CA 1.865 56.720 54.840 0.026 0.000 0.749 187 L CB -0.968 41.107 42.059 0.026 0.000 0.893 187 L HN -0.089 nan 8.230 nan 0.000 0.432 188 A N -0.381 122.462 122.820 0.038 0.000 1.883 188 A HA -0.240 4.080 4.320 0.000 0.000 0.217 188 A C 2.455 180.055 177.584 0.026 0.000 1.186 188 A CA 1.912 53.973 52.037 0.039 0.000 0.624 188 A CB -1.109 17.911 19.000 0.033 0.000 0.822 188 A HN 0.555 nan 8.150 nan 0.000 0.444 189 A N 1.015 123.847 122.820 0.020 0.000 1.873 189 A HA -0.250 4.070 4.320 0.000 0.000 0.218 189 A C 2.051 179.644 177.584 0.015 0.000 1.193 189 A CA 2.844 54.890 52.037 0.015 0.000 0.629 189 A CB -0.615 18.393 19.000 0.014 0.000 0.826 189 A HN 0.700 nan 8.150 nan 0.000 0.447 190 K N 0.415 120.826 120.400 0.018 0.000 2.211 190 K HA -0.060 4.260 4.320 0.000 0.000 0.204 190 K C 1.451 178.064 176.600 0.021 0.000 1.047 190 K CA 2.042 58.340 56.287 0.018 0.000 0.935 190 K CB -0.756 31.756 32.500 0.019 0.000 0.728 190 K HN 0.522 nan 8.250 nan 0.000 0.452 191 I N 0.778 121.364 120.570 0.027 0.000 2.252 191 I HA -0.187 3.983 4.170 0.000 0.000 0.245 191 I C 2.240 178.368 176.117 0.019 0.000 1.102 191 I CA 1.198 62.517 61.300 0.031 0.000 1.385 191 I CB -0.315 37.711 38.000 0.045 0.000 1.064 191 I HN 0.109 nan 8.210 nan 0.000 0.414 192 I N 1.001 121.578 120.570 0.012 0.000 2.315 192 I HA -0.239 3.931 4.170 0.000 0.000 0.248 192 I C 2.876 178.993 176.117 0.001 0.000 1.117 192 I CA 1.117 62.417 61.300 0.001 0.000 1.404 192 I CB -0.656 37.342 38.000 -0.004 0.000 1.071 192 I HN 0.155 nan 8.210 nan 0.000 0.419 193 A N 2.375 125.198 122.820 0.006 0.000 1.865 193 A HA -0.254 4.066 4.320 0.000 0.000 0.217 193 A C 2.431 180.018 177.584 0.006 0.000 1.191 193 A CA 2.355 54.395 52.037 0.006 0.000 0.623 193 A CB -0.721 18.285 19.000 0.008 0.000 0.826 193 A HN 0.584 nan 8.150 nan 0.000 0.444 194 R N -0.075 120.431 120.500 0.009 0.000 2.193 194 R HA 0.012 4.352 4.340 0.000 0.000 0.213 194 R C 1.849 178.153 176.300 0.007 0.000 1.055 194 R CA 1.637 57.743 56.100 0.009 0.000 0.995 194 R CB -0.487 29.822 30.300 0.015 0.000 0.893 194 R HN 0.509 nan 8.270 nan 0.000 0.459 195 S N -0.211 115.492 115.700 0.005 0.000 2.486 195 S HA 0.162 4.632 4.470 0.000 0.000 0.220 195 S C 1.531 176.126 174.600 -0.008 0.000 1.011 195 S CA 0.083 58.282 58.200 -0.001 0.000 0.921 195 S CB 0.047 63.245 63.200 -0.003 0.000 0.785 195 S HN 0.576 nan 8.310 nan 0.000 0.517 196 G N 1.723 110.519 108.800 -0.007 0.000 2.341 196 G HA2 -0.257 3.703 3.960 0.000 0.000 0.292 196 G HA3 -0.257 3.703 3.960 0.000 0.000 0.292 196 G C -0.073 174.817 174.900 -0.017 0.000 1.021 196 G CA 0.510 45.603 45.100 -0.010 0.000 0.905 196 G HN 0.635 nan 8.290 nan 0.000 0.508 197 I N 0.074 120.630 120.570 -0.024 0.000 2.342 197 I HA 0.184 4.354 4.170 0.000 0.000 0.291 197 I C 1.099 177.191 176.117 -0.040 0.000 1.010 197 I CA -0.727 60.551 61.300 -0.036 0.000 1.308 197 I CB 1.239 39.211 38.000 -0.048 0.000 1.400 197 I HN 0.108 nan 8.210 nan 0.000 0.488 198 K N 5.014 125.390 120.400 -0.041 0.000 2.511 198 K HA -0.010 4.310 4.320 0.000 0.000 0.277 198 K C -0.700 175.865 176.600 -0.059 0.000 1.025 198 K CA 0.717 56.980 56.287 -0.040 0.000 1.112 198 K CB 0.272 32.750 32.500 -0.037 0.000 0.859 198 K HN 0.586 nan 8.250 nan 0.000 0.485 199 T N 5.811 120.336 114.554 -0.048 0.000 2.840 199 T HA 0.410 4.760 4.350 0.000 0.000 0.287 199 T C -0.249 174.417 174.700 -0.058 0.000 0.991 199 T CA -0.623 61.439 62.100 -0.063 0.000 0.964 199 T CB 0.632 69.471 68.868 -0.048 0.000 0.954 199 T HN 0.440 nan 8.240 nan 0.000 0.438 200 I N 2.712 123.223 120.570 -0.098 0.000 2.437 200 I HA 0.575 4.745 4.170 0.000 0.000 0.298 200 I C -0.507 175.537 176.117 -0.123 0.000 0.984 200 I CA -1.067 60.153 61.300 -0.132 0.000 1.214 200 I CB 1.799 39.654 38.000 -0.243 0.000 1.365 200 I HN 0.232 nan 8.210 nan 0.000 0.469 201 V N 6.811 126.663 119.914 -0.104 0.000 2.443 201 V HA 0.486 4.606 4.120 0.000 0.000 0.293 201 V C -0.050 176.014 176.094 -0.050 0.000 1.021 201 V CA -0.369 61.901 62.300 -0.050 0.000 0.848 201 V CB 1.493 33.317 31.823 0.002 0.000 0.998 201 V HN 0.604 nan 8.190 nan 0.000 0.424 202 I N 1.853 122.399 120.570 -0.040 0.000 3.516 202 I HA 1.075 5.245 4.170 0.000 0.000 0.302 202 I C 0.352 176.488 176.117 0.033 0.000 1.143 202 I CA -0.891 60.405 61.300 -0.007 0.000 1.003 202 I CB 2.194 40.169 38.000 -0.041 0.000 1.347 202 I HN 0.563 nan 8.210 nan 0.000 0.486 203 G N 0.188 109.016 108.800 0.047 0.000 2.932 203 G HA2 0.358 4.318 3.960 0.000 0.000 0.283 203 G HA3 0.358 4.318 3.960 0.000 0.000 0.283 203 G C 0.158 175.079 174.900 0.035 0.000 1.336 203 G CA -0.362 44.756 45.100 0.031 0.000 1.056 203 G HN 0.922 nan 8.290 nan 0.000 0.522 204 K N -0.729 119.648 120.400 -0.038 0.000 2.211 204 K HA -0.028 4.293 4.320 0.000 0.000 0.203 204 K C 1.731 178.353 176.600 0.038 0.000 1.050 204 K CA 1.794 58.023 56.287 -0.098 0.000 0.945 204 K CB 0.034 32.228 32.500 -0.509 0.000 0.732 204 K HN 0.332 nan 8.250 nan 0.000 0.451 205 E N 1.878 122.093 120.200 0.025 0.000 2.017 205 E HA -0.181 4.169 4.350 0.000 0.000 0.193 205 E C 1.255 177.921 176.600 0.109 0.000 0.997 205 E CA 2.092 58.532 56.400 0.065 0.000 0.804 205 E CB -0.420 29.308 29.700 0.046 0.000 0.757 205 E HN 0.395 nan 8.360 nan 0.000 0.448 206 D N -0.343 120.119 120.400 0.104 0.000 2.178 206 D HA -0.067 4.573 4.640 0.000 0.000 0.201 206 D C 1.646 178.025 176.300 0.132 0.000 0.980 206 D CA 1.421 55.492 54.000 0.118 0.000 0.842 206 D CB -0.337 40.532 40.800 0.114 0.000 0.948 206 D HN 0.327 nan 8.370 nan 0.000 0.472 207 A N 0.708 123.621 122.820 0.156 0.000 2.084 207 A HA -0.245 4.075 4.320 0.000 0.000 0.221 207 A C 1.861 179.557 177.584 0.187 0.000 1.161 207 A CA 1.260 53.414 52.037 0.195 0.000 0.653 207 A CB -0.388 18.804 19.000 0.320 0.000 0.802 207 A HN 0.171 nan 8.150 nan 0.000 0.457 208 K N -0.723 119.808 120.400 0.218 0.000 2.211 208 K HA -0.087 4.234 4.320 0.000 0.000 0.203 208 K C 0.013 176.681 176.600 0.113 0.000 1.050 208 K CA 1.028 57.417 56.287 0.170 0.000 0.945 208 K CB 0.063 32.672 32.500 0.182 0.000 0.732 208 K HN 0.377 nan 8.250 nan 0.000 0.451 209 D N 0.379 120.852 120.400 0.121 0.000 2.408 209 D HA 0.125 4.765 4.640 0.000 0.000 0.261 209 D C 0.678 177.056 176.300 0.130 0.000 1.190 209 D CA -0.137 53.945 54.000 0.137 0.000 0.910 209 D CB 0.824 41.708 40.800 0.139 0.000 1.097 209 D HN -0.067 nan 8.370 nan 0.000 0.522 210 L N 2.241 123.517 121.223 0.088 0.000 2.109 210 L HA -0.058 4.282 4.340 0.000 0.000 0.207 210 L C 2.037 178.914 176.870 0.012 0.000 1.086 210 L CA 0.700 55.556 54.840 0.025 0.000 0.760 210 L CB -0.265 41.724 42.059 -0.116 0.000 0.910 210 L HN 0.335 nan 8.230 nan 0.000 0.437 211 F N 0.129 120.101 119.950 0.036 0.000 2.095 211 F HA -0.223 4.304 4.527 0.000 0.000 0.298 211 F C 2.833 178.666 175.800 0.055 0.000 1.104 211 F CA 1.321 59.345 58.000 0.040 0.000 1.232 211 F CB -0.275 38.748 39.000 0.039 0.000 0.987 211 F HN -0.068 nan 8.300 nan 0.000 0.475 212 R N 0.158 120.810 120.500 0.254 0.000 2.075 212 R HA -0.101 4.239 4.340 0.000 0.000 0.232 212 R C 2.266 178.665 176.300 0.166 0.000 1.126 212 R CA 1.076 57.282 56.100 0.177 0.000 0.963 212 R CB -1.084 29.305 30.300 0.147 0.000 0.858 212 R HN 0.215 nan 8.270 nan 0.000 0.435 213 V N 2.515 122.524 119.914 0.159 0.000 2.223 213 V HA -0.257 3.863 4.120 0.000 0.000 0.244 213 V C 2.422 178.598 176.094 0.137 0.000 1.045 213 V CA 2.148 64.546 62.300 0.163 0.000 1.000 213 V CB -0.677 31.196 31.823 0.083 0.000 0.635 213 V HN 0.376 nan 8.190 nan 0.000 0.445 214 I N -1.556 119.039 120.570 0.041 0.000 2.567 214 I HA -0.164 4.006 4.170 0.000 0.000 0.257 214 I C 1.610 177.742 176.117 0.024 0.000 1.184 214 I CA 1.662 62.945 61.300 -0.028 0.000 1.451 214 I CB -0.507 37.399 38.000 -0.156 0.000 1.089 214 I HN 0.184 nan 8.210 nan 0.000 0.441 215 K N 1.833 122.281 120.400 0.080 0.000 2.862 215 K HA 0.273 4.593 4.320 0.000 0.000 0.229 215 K C 1.247 177.898 176.600 0.085 0.000 1.107 215 K CA 0.455 56.795 56.287 0.090 0.000 1.222 215 K CB 0.149 32.722 32.500 0.121 0.000 1.067 215 K HN 0.605 nan 8.250 nan 0.000 0.464 216 G N 1.724 110.593 108.800 0.115 0.000 2.322 216 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 216 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 216 G C 0.039 174.903 174.900 -0.061 0.000 0.992 216 G CA 0.728 45.871 45.100 0.072 0.000 0.624 216 G HN 0.525 nan 8.290 nan 0.000 0.543 217 D N 1.063 121.478 120.400 0.024 0.000 2.422 217 D HA 0.534 5.174 4.640 0.000 0.000 0.227 217 D C 0.523 176.854 176.300 0.051 0.000 1.190 217 D CA 0.046 54.030 54.000 -0.027 0.000 0.905 217 D CB -0.208 40.609 40.800 0.029 0.000 1.034 217 D HN 0.813 nan 8.370 nan 0.000 0.507 218 H N 0.046 119.133 119.070 0.029 0.000 2.917 218 H HA 0.467 5.023 4.556 0.000 0.000 0.269 218 H C -0.865 174.478 175.328 0.024 0.000 1.488 218 H CA -0.956 55.112 56.048 0.034 0.000 1.173 218 H CB 0.516 30.300 29.762 0.037 0.000 1.868 218 H HN 0.016 nan 8.280 nan 0.000 0.600 219 N N -0.640 118.217 118.700 0.263 0.000 2.365 219 N HA 0.255 4.995 4.740 0.000 0.000 0.257 219 N C 0.085 175.715 175.510 0.199 0.000 1.287 219 N CA 0.503 53.646 53.050 0.155 0.000 0.882 219 N CB 1.853 40.394 38.487 0.090 0.000 1.250 219 N HN 0.751 nan 8.380 nan 0.000 0.507 220 G N -0.217 108.811 108.800 0.381 0.000 2.736 220 G HA2 0.411 4.371 3.960 0.000 0.000 0.229 220 G HA3 0.411 4.371 3.960 0.000 0.000 0.229 220 G C -0.452 174.565 174.900 0.195 0.000 1.380 220 G CA -0.027 45.187 45.100 0.190 0.000 1.040 220 G HN -0.023 nan 8.290 nan 0.000 0.568 221 T N 0.345 114.963 114.554 0.107 0.000 2.829 221 T HA 0.517 4.867 4.350 0.000 0.000 0.282 221 T C -0.358 174.400 174.700 0.097 0.000 0.990 221 T CA -0.011 62.143 62.100 0.090 0.000 1.028 221 T CB 1.436 70.332 68.868 0.047 0.000 0.951 221 T HN 0.277 nan 8.240 nan 0.000 0.460 222 T N 4.130 118.751 114.554 0.112 0.000 3.254 222 T HA 0.378 4.728 4.350 0.000 0.000 0.385 222 T C 0.591 175.314 174.700 0.038 0.000 1.528 222 T CA -0.441 61.713 62.100 0.090 0.000 1.212 222 T CB -0.515 68.438 68.868 0.140 0.000 1.145 222 T HN 0.446 nan 8.240 nan 0.000 0.631 223 I N 3.718 124.299 120.570 0.017 0.000 2.648 223 I HA 0.337 4.507 4.170 0.000 0.000 0.284 223 I C 0.725 176.842 176.117 -0.001 0.000 1.153 223 I CA 0.118 61.422 61.300 0.007 0.000 1.426 223 I CB 0.327 38.328 38.000 0.002 0.000 1.381 223 I HN 0.656 nan 8.210 nan 0.000 0.571 224 E N 5.994 126.194 120.200 -0.000 0.000 2.421 224 E HA 0.439 4.789 4.350 0.000 0.000 0.278 224 E C -3.019 173.580 176.600 -0.003 0.000 1.141 224 E CA -1.498 54.899 56.400 -0.004 0.000 0.880 224 E CB 0.887 30.584 29.700 -0.005 0.000 1.381 224 E HN 0.122 nan 8.360 nan 0.000 0.436 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 225 P CB 0.000 31.698 31.700 -0.004 0.000 0.726