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 1jlf_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWXXXXGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLCVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWXXX XXXXXXXXXX XXXXXXYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKE 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.612 176.600 0.021 0.000 1.382 6 E CA 0.000 56.410 56.400 0.016 0.000 0.976 6 E CB 0.000 29.709 29.700 0.015 0.000 0.812 7 T N -1.039 113.529 114.554 0.022 0.000 2.952 7 T HA 0.672 5.023 4.350 0.002 0.000 0.286 7 T C -0.698 174.015 174.700 0.021 0.000 1.024 7 T CA -0.618 61.498 62.100 0.026 0.000 1.029 7 T CB 1.559 70.447 68.868 0.034 0.000 1.094 7 T HN 0.273 nan 8.240 nan 0.000 0.515 8 V N 2.598 122.523 119.914 0.019 0.000 2.495 8 V HA 0.642 4.764 4.120 0.002 0.000 0.298 8 V C -2.539 173.567 176.094 0.020 0.000 1.031 8 V CA -2.638 59.668 62.300 0.011 0.000 0.871 8 V CB 1.729 33.544 31.823 -0.013 0.000 0.988 8 V HN 0.953 nan 8.190 nan 0.000 0.432 9 P HA 0.232 nan 4.420 nan 0.000 0.270 9 P C -0.957 176.368 177.300 0.042 0.000 1.242 9 P CA 0.208 63.334 63.100 0.044 0.000 0.768 9 P CB 1.111 32.838 31.700 0.045 0.000 0.820 10 V N 4.733 124.664 119.914 0.027 0.000 2.735 10 V HA 0.484 4.605 4.120 0.002 0.000 0.310 10 V C 0.389 176.491 176.094 0.015 0.000 1.061 10 V CA -0.610 61.680 62.300 -0.017 0.000 0.913 10 V CB 2.416 34.139 31.823 -0.166 0.000 1.005 10 V HN 0.490 nan 8.190 nan 0.000 0.428 11 K N 2.571 122.999 120.400 0.045 0.000 2.263 11 K HA 0.742 5.064 4.320 0.002 0.000 0.249 11 K C -1.393 175.304 176.600 0.162 0.000 1.076 11 K CA -0.987 55.404 56.287 0.173 0.000 0.884 11 K CB 2.127 34.689 32.500 0.102 0.000 1.394 11 K HN 0.354 nan 8.250 nan 0.000 0.476 12 L N 1.552 122.846 121.223 0.117 0.000 2.375 12 L HA 0.380 4.722 4.340 0.002 0.000 0.268 12 L C 0.123 176.962 176.870 -0.051 0.000 1.058 12 L CA -0.867 53.979 54.840 0.011 0.000 0.803 12 L CB 0.962 42.928 42.059 -0.155 0.000 1.212 12 L HN 0.401 nan 8.230 nan 0.000 0.451 13 K N 1.587 121.938 120.400 -0.082 0.000 2.518 13 K HA 0.040 4.361 4.320 0.002 0.000 0.276 13 K C -2.269 174.291 176.600 -0.067 0.000 0.974 13 K CA -1.257 54.971 56.287 -0.098 0.000 0.986 13 K CB -0.225 32.216 32.500 -0.098 0.000 0.901 13 K HN 0.267 nan 8.250 nan 0.000 0.497 14 P HA -0.181 nan 4.420 nan 0.000 0.257 14 P C 0.601 177.885 177.300 -0.026 0.000 1.153 14 P CA 1.412 64.491 63.100 -0.035 0.000 0.762 14 P CB 0.183 31.864 31.700 -0.031 0.000 0.743 15 G N 2.355 111.146 108.800 -0.015 0.000 2.196 15 G HA2 -0.291 3.671 3.960 0.002 0.000 0.268 15 G HA3 -0.291 3.671 3.960 0.002 0.000 0.268 15 G C 0.319 175.209 174.900 -0.016 0.000 0.975 15 G CA -0.124 44.971 45.100 -0.008 0.000 0.648 15 G HN 0.408 nan 8.290 nan 0.000 0.538 16 M N 0.640 120.216 119.600 -0.040 0.000 2.243 16 M HA 0.470 4.951 4.480 0.002 0.000 0.341 16 M C 0.313 176.560 176.300 -0.088 0.000 1.130 16 M CA -0.327 54.937 55.300 -0.061 0.000 1.162 16 M CB 0.849 33.398 32.600 -0.085 0.000 1.497 16 M HN 0.313 nan 8.290 nan 0.000 0.456 17 D N 0.318 120.673 120.400 -0.075 0.000 2.340 17 D HA 0.610 5.252 4.640 0.002 0.000 0.243 17 D C 0.007 176.185 176.300 -0.204 0.000 0.988 17 D CA -0.259 53.704 54.000 -0.062 0.000 0.959 17 D CB 1.342 42.196 40.800 0.091 0.000 1.226 17 D HN 0.674 nan 8.370 nan 0.000 0.509 18 G N 0.729 109.306 108.800 -0.371 0.000 2.614 18 G HA2 0.317 4.278 3.960 0.002 0.000 0.239 18 G HA3 0.317 4.278 3.960 0.002 0.000 0.239 18 G C -2.169 172.681 174.900 -0.083 0.000 1.240 18 G CA -0.847 43.846 45.100 -0.678 0.000 0.842 18 G HN 0.479 nan 8.290 nan 0.000 0.584 19 P HA 0.216 nan 4.420 nan 0.000 0.271 19 P C -0.792 176.629 177.300 0.202 0.000 1.216 19 P CA -0.050 63.101 63.100 0.085 0.000 0.776 19 P CB 1.080 32.821 31.700 0.068 0.000 0.881 20 K N 1.654 122.145 120.400 0.151 0.000 3.309 20 K HA 0.277 4.599 4.320 0.002 0.000 0.187 20 K C -0.506 176.136 176.600 0.069 0.000 1.085 20 K CA -0.516 55.848 56.287 0.128 0.000 0.867 20 K CB 0.924 33.492 32.500 0.114 0.000 0.846 20 K HN 0.200 nan 8.250 nan 0.000 0.522 21 V N 2.353 122.299 119.914 0.052 0.000 2.583 21 V HA 0.068 4.189 4.120 0.002 0.000 0.287 21 V C 0.504 176.585 176.094 -0.021 0.000 1.051 21 V CA -0.577 61.735 62.300 0.020 0.000 1.010 21 V CB 0.579 32.400 31.823 -0.003 0.000 0.988 21 V HN 0.453 nan 8.190 nan 0.000 0.478 22 K N 3.458 123.854 120.400 -0.007 0.000 2.322 22 K HA 0.362 4.684 4.320 0.002 0.000 0.283 22 K C -0.150 176.382 176.600 -0.113 0.000 1.042 22 K CA -0.580 55.692 56.287 -0.025 0.000 0.958 22 K CB 0.889 33.404 32.500 0.025 0.000 0.984 22 K HN 0.538 nan 8.250 nan 0.000 0.473 23 Q N 4.409 124.123 119.800 -0.144 0.000 2.281 23 Q HA 0.072 4.414 4.340 0.002 0.000 0.267 23 Q C -1.311 174.613 176.000 -0.126 0.000 1.053 23 Q CA -0.156 55.486 55.803 -0.268 0.000 0.905 23 Q CB 0.142 28.788 28.738 -0.154 0.000 1.195 23 Q HN 0.580 nan 8.270 nan 0.000 0.398 24 W N 4.721 126.038 121.300 0.029 0.000 2.137 24 W HA 0.453 5.115 4.660 0.003 0.000 0.344 24 W C -2.184 174.310 176.519 -0.041 0.000 1.286 24 W CA -2.501 54.836 57.345 -0.012 0.000 1.240 24 W CB -0.883 28.560 29.460 -0.029 0.000 1.141 24 W HN 0.531 nan 8.180 nan 0.000 0.579 25 P HA 0.073 nan 4.420 nan 0.000 0.266 25 P C -0.602 176.750 177.300 0.088 0.000 1.195 25 P CA 0.320 63.477 63.100 0.095 0.000 0.768 25 P CB 1.027 32.747 31.700 0.033 0.000 0.838 26 L N 1.475 122.727 121.223 0.048 0.000 2.301 26 L HA 0.437 4.778 4.340 0.002 0.000 0.264 26 L C 0.975 177.831 176.870 -0.023 0.000 1.016 26 L CA -0.921 53.928 54.840 0.014 0.000 0.821 26 L CB 1.840 43.911 42.059 0.020 0.000 1.346 26 L HN 0.262 nan 8.230 nan 0.000 0.429 27 T N -0.576 113.949 114.554 -0.048 0.000 2.813 27 T HA -0.007 4.345 4.350 0.002 0.000 0.297 27 T C 0.969 175.634 174.700 -0.059 0.000 1.036 27 T CA -0.199 61.875 62.100 -0.044 0.000 1.044 27 T CB 1.433 70.274 68.868 -0.045 0.000 0.993 27 T HN 0.705 nan 8.240 nan 0.000 0.535 28 E N 1.008 121.186 120.200 -0.037 0.000 2.015 28 E HA -0.192 4.159 4.350 0.002 0.000 0.191 28 E C 2.158 178.715 176.600 -0.071 0.000 0.991 28 E CA 1.517 57.894 56.400 -0.039 0.000 0.802 28 E CB -0.068 29.623 29.700 -0.014 0.000 0.759 28 E HN 0.843 nan 8.360 nan 0.000 0.447 29 E N 0.761 120.931 120.200 -0.051 0.000 2.187 29 E HA -0.296 4.055 4.350 0.002 0.000 0.199 29 E C 1.919 178.350 176.600 -0.282 0.000 1.004 29 E CA 1.546 57.910 56.400 -0.059 0.000 0.813 29 E CB -0.196 29.551 29.700 0.078 0.000 0.736 29 E HN 0.185 nan 8.360 nan 0.000 0.468 30 K N 0.364 120.541 120.400 -0.371 0.000 2.062 30 K HA -0.017 4.304 4.320 0.002 0.000 0.205 30 K C 2.312 178.678 176.600 -0.391 0.000 1.051 30 K CA 1.412 57.332 56.287 -0.611 0.000 0.941 30 K CB -0.109 32.138 32.500 -0.422 0.000 0.719 30 K HN 0.230 nan 8.250 nan 0.000 0.440 31 I N 1.482 121.925 120.570 -0.211 0.000 2.179 31 I HA -0.296 3.875 4.170 0.002 0.000 0.242 31 I C 2.131 178.179 176.117 -0.116 0.000 1.088 31 I CA 1.379 62.604 61.300 -0.126 0.000 1.357 31 I CB -0.255 37.706 38.000 -0.066 0.000 1.051 31 I HN 0.121 nan 8.210 nan 0.000 0.409 32 K N 0.951 121.284 120.400 -0.113 0.000 2.113 32 K HA -0.208 4.113 4.320 0.002 0.000 0.208 32 K C 2.251 178.793 176.600 -0.096 0.000 1.047 32 K CA 1.634 57.877 56.287 -0.074 0.000 0.928 32 K CB -0.298 32.173 32.500 -0.047 0.000 0.716 32 K HN 0.353 nan 8.250 nan 0.000 0.446 33 A N 1.401 124.102 122.820 -0.198 0.000 1.858 33 A HA -0.145 4.176 4.320 0.002 0.000 0.216 33 A C 2.147 179.640 177.584 -0.153 0.000 1.190 33 A CA 1.281 53.185 52.037 -0.222 0.000 0.617 33 A CB -0.710 17.939 19.000 -0.585 0.000 0.827 33 A HN 0.164 nan 8.150 nan 0.000 0.443 34 L N -0.326 120.793 121.223 -0.173 0.000 2.079 34 L HA -0.197 4.144 4.340 0.002 0.000 0.210 34 L C 2.541 179.388 176.870 -0.039 0.000 1.081 34 L CA 1.156 55.931 54.840 -0.108 0.000 0.752 34 L CB -0.594 41.413 42.059 -0.087 0.000 0.896 34 L HN 0.273 nan 8.230 nan 0.000 0.433 35 V N -0.388 119.517 119.914 -0.016 0.000 2.237 35 V HA -0.295 3.826 4.120 0.002 0.000 0.245 35 V C 2.367 178.468 176.094 0.012 0.000 1.046 35 V CA 1.904 64.223 62.300 0.031 0.000 1.007 35 V CB -0.586 31.249 31.823 0.021 0.000 0.638 35 V HN 0.439 nan 8.190 nan 0.000 0.445 36 E N 0.018 120.213 120.200 -0.008 0.000 2.026 36 E HA -0.271 4.080 4.350 0.002 0.000 0.206 36 E C 2.184 178.774 176.600 -0.017 0.000 1.028 36 E CA 2.197 58.594 56.400 -0.004 0.000 0.845 36 E CB -0.365 29.336 29.700 0.000 0.000 0.772 36 E HN 0.522 nan 8.360 nan 0.000 0.462 37 I N 0.866 121.417 120.570 -0.032 0.000 2.091 37 I HA -0.420 3.751 4.170 0.002 0.000 0.240 37 I C 2.793 178.858 176.117 -0.086 0.000 1.046 37 I CA 1.253 62.521 61.300 -0.053 0.000 1.306 37 I CB -0.554 37.405 38.000 -0.068 0.000 1.018 37 I HN 0.322 nan 8.210 nan 0.000 0.404 38 C N 0.662 119.895 119.300 -0.112 0.000 2.398 38 C HA -0.212 4.250 4.460 0.002 0.000 0.276 38 C C 3.207 178.084 174.990 -0.189 0.000 1.222 38 C CA 1.921 60.799 59.018 -0.233 0.000 1.746 38 C CB -1.358 26.224 27.740 -0.265 0.000 2.039 38 C HN 0.695 nan 8.230 nan 0.000 0.470 39 T N -1.016 113.519 114.554 -0.032 0.000 2.759 39 T HA -0.219 4.133 4.350 0.002 0.000 0.269 39 T C 1.642 176.335 174.700 -0.011 0.000 1.042 39 T CA 1.770 63.886 62.100 0.026 0.000 1.140 39 T CB -0.424 68.471 68.868 0.045 0.000 0.864 39 T HN 0.573 nan 8.240 nan 0.000 0.455 40 E N 1.232 121.415 120.200 -0.029 0.000 2.013 40 E HA -0.138 4.213 4.350 0.002 0.000 0.202 40 E C 2.264 178.847 176.600 -0.028 0.000 1.018 40 E CA 1.804 58.191 56.400 -0.023 0.000 0.834 40 E CB -0.432 29.252 29.700 -0.027 0.000 0.770 40 E HN 0.628 nan 8.360 nan 0.000 0.459 41 M N 0.446 120.008 119.600 -0.062 0.000 2.202 41 M HA -0.187 4.294 4.480 0.002 0.000 0.262 41 M C 2.260 178.529 176.300 -0.052 0.000 1.063 41 M CA 1.348 56.615 55.300 -0.056 0.000 1.097 41 M CB -0.306 32.226 32.600 -0.114 0.000 1.382 41 M HN 0.143 nan 8.290 nan 0.000 0.413 42 E N 0.909 121.064 120.200 -0.074 0.000 2.038 42 E HA -0.240 4.112 4.350 0.002 0.000 0.195 42 E C 1.853 178.464 176.600 0.018 0.000 1.000 42 E CA 1.290 57.683 56.400 -0.012 0.000 0.803 42 E CB 0.161 29.897 29.700 0.059 0.000 0.750 42 E HN 0.297 nan 8.360 nan 0.000 0.448 43 K N 0.635 121.046 120.400 0.018 0.000 2.057 43 K HA -0.153 4.169 4.320 0.002 0.000 0.207 43 K C 1.860 178.478 176.600 0.029 0.000 1.049 43 K CA 1.377 57.678 56.287 0.024 0.000 0.931 43 K CB -0.296 32.216 32.500 0.021 0.000 0.714 43 K HN 0.359 nan 8.250 nan 0.000 0.440 44 E N -0.203 120.017 120.200 0.033 0.000 2.516 44 E HA 0.002 4.354 4.350 0.002 0.000 0.199 44 E C 0.809 177.445 176.600 0.059 0.000 1.069 44 E CA 0.343 56.777 56.400 0.057 0.000 0.876 44 E CB -0.095 29.654 29.700 0.082 0.000 0.843 44 E HN 0.477 nan 8.360 nan 0.000 0.530 45 G N 1.909 110.732 108.800 0.038 0.000 2.168 45 G HA2 -0.393 3.568 3.960 0.002 0.000 0.263 45 G HA3 -0.393 3.568 3.960 0.002 0.000 0.263 45 G C 0.893 175.815 174.900 0.037 0.000 0.977 45 G CA 0.910 46.031 45.100 0.034 0.000 0.659 45 G HN 0.313 nan 8.290 nan 0.000 0.533 46 K N -0.258 120.166 120.400 0.041 0.000 2.211 46 K HA 0.200 4.521 4.320 0.002 0.000 0.203 46 K C 1.377 177.956 176.600 -0.035 0.000 1.050 46 K CA 1.458 57.776 56.287 0.052 0.000 0.945 46 K CB 0.018 32.571 32.500 0.089 0.000 0.732 46 K HN 0.850 nan 8.250 nan 0.000 0.451 47 I N -3.578 116.941 120.570 -0.084 0.000 2.913 47 I HA 0.360 4.531 4.170 0.002 0.000 0.302 47 I C -1.311 174.808 176.117 0.004 0.000 1.246 47 I CA -1.013 60.218 61.300 -0.115 0.000 1.010 47 I CB 2.657 40.478 38.000 -0.299 0.000 1.259 47 I HN -0.317 nan 8.210 nan 0.000 0.434 48 S N 2.554 118.294 115.700 0.067 0.000 2.536 48 S HA 0.480 4.951 4.470 0.002 0.000 0.287 48 S C -0.629 174.036 174.600 0.108 0.000 1.101 48 S CA -1.002 57.257 58.200 0.097 0.000 0.950 48 S CB 1.942 65.162 63.200 0.033 0.000 1.056 48 S HN 0.551 nan 8.310 nan 0.000 0.481 49 K N 1.776 122.197 120.400 0.035 0.000 2.397 49 K HA 0.318 4.639 4.320 0.002 0.000 0.265 49 K C 0.023 176.525 176.600 -0.165 0.000 0.982 49 K CA 0.118 56.272 56.287 -0.222 0.000 0.931 49 K CB 0.182 32.490 32.500 -0.319 0.000 0.943 49 K HN 0.673 nan 8.250 nan 0.000 0.501 50 I N -2.639 117.798 120.570 -0.221 0.000 2.828 50 I HA 0.503 4.675 4.170 0.002 0.000 0.302 50 I C 0.288 176.314 176.117 -0.152 0.000 1.101 50 I CA -1.119 60.089 61.300 -0.155 0.000 1.031 50 I CB 1.903 39.820 38.000 -0.138 0.000 1.231 50 I HN 0.578 nan 8.210 nan 0.000 0.427 51 G N 2.477 111.207 108.800 -0.116 0.000 2.570 51 G HA2 0.391 4.353 3.960 0.002 0.000 0.276 51 G HA3 0.391 4.353 3.960 0.002 0.000 0.276 51 G C -1.703 173.131 174.900 -0.111 0.000 1.346 51 G CA -0.776 44.261 45.100 -0.106 0.000 1.034 51 G HN 0.663 nan 8.290 nan 0.000 0.512 52 P HA 0.037 nan 4.420 nan 0.000 0.239 52 P C 1.203 178.440 177.300 -0.104 0.000 1.188 52 P CA 0.604 63.645 63.100 -0.099 0.000 0.794 52 P CB 0.372 32.022 31.700 -0.085 0.000 0.937 53 E N 0.169 120.310 120.200 -0.098 0.000 2.472 53 E HA -0.102 4.250 4.350 0.002 0.000 0.200 53 E C 0.288 176.808 176.600 -0.134 0.000 1.046 53 E CA 0.388 56.727 56.400 -0.103 0.000 0.871 53 E CB -0.871 28.780 29.700 -0.082 0.000 0.806 53 E HN 0.170 nan 8.360 nan 0.000 0.533 54 N N 2.084 120.701 118.700 -0.139 0.000 2.462 54 N HA 0.095 4.837 4.740 0.002 0.000 0.242 54 N C -1.855 173.524 175.510 -0.217 0.000 1.010 54 N CA -1.614 51.337 53.050 -0.166 0.000 0.939 54 N CB 1.612 40.037 38.487 -0.102 0.000 1.127 54 N HN -0.080 nan 8.380 nan 0.000 0.509 55 P HA 0.081 nan 4.420 nan 0.000 0.261 55 P C -0.252 176.857 177.300 -0.318 0.000 1.268 55 P CA 0.111 63.002 63.100 -0.347 0.000 0.833 55 P CB 0.212 31.692 31.700 -0.367 0.000 1.231 56 Y N 1.113 121.407 120.300 -0.010 0.000 2.258 56 Y HA 0.437 4.989 4.550 0.002 0.000 0.345 56 Y C 1.399 177.300 175.900 0.001 0.000 1.303 56 Y CA -0.014 58.096 58.100 0.016 0.000 1.537 56 Y CB 0.118 38.610 38.460 0.054 0.000 1.383 56 Y HN -0.033 nan 8.280 nan 0.000 0.606 57 N N -1.320 117.506 118.700 0.210 0.000 3.997 57 N HA 0.091 4.833 4.740 0.002 0.000 0.209 57 N C -2.019 173.542 175.510 0.085 0.000 1.108 57 N CA -0.246 52.870 53.050 0.110 0.000 1.020 57 N CB 1.333 39.844 38.487 0.040 0.000 1.628 57 N HN 0.638 nan 8.380 nan 0.000 0.588 58 T N 2.308 116.901 114.554 0.064 0.000 2.907 58 T HA 0.620 4.971 4.350 0.002 0.000 0.292 58 T C -2.801 171.823 174.700 -0.127 0.000 1.043 58 T CA -0.992 61.090 62.100 -0.030 0.000 1.003 58 T CB 2.153 70.985 68.868 -0.060 0.000 1.084 58 T HN 0.303 nan 8.240 nan 0.000 0.483 59 P HA 0.413 nan 4.420 nan 0.000 0.278 59 P C -0.956 176.166 177.300 -0.296 0.000 1.238 59 P CA -0.514 62.283 63.100 -0.505 0.000 0.794 59 P CB 0.676 31.702 31.700 -1.123 0.000 0.955 60 V N 0.602 120.396 119.914 -0.202 0.000 3.074 60 V HA 0.937 5.059 4.120 0.002 0.000 0.314 60 V C -0.771 175.430 176.094 0.178 0.000 1.117 60 V CA -1.025 61.205 62.300 -0.118 0.000 1.014 60 V CB 1.650 33.350 31.823 -0.205 0.000 1.057 60 V HN 0.632 nan 8.190 nan 0.000 0.438 61 F N -0.854 119.054 119.950 -0.069 0.000 2.829 61 F HA 0.911 5.440 4.527 0.003 0.000 0.319 61 F C -0.589 175.176 175.800 -0.057 0.000 1.153 61 F CA -0.756 57.225 58.000 -0.030 0.000 0.912 61 F CB 0.553 39.601 39.000 0.079 0.000 1.292 61 F HN 0.943 nan 8.300 nan 0.000 0.447 62 A N 2.343 125.213 122.820 0.083 0.000 2.303 62 A HA 0.865 5.186 4.320 0.002 0.000 0.317 62 A C -0.943 176.839 177.584 0.329 0.000 1.149 62 A CA -0.683 51.378 52.037 0.040 0.000 0.822 62 A CB 0.711 19.528 19.000 -0.304 0.000 1.131 62 A HN 0.641 nan 8.150 nan 0.000 0.493 63 I N 0.921 121.718 120.570 0.379 0.000 2.846 63 I HA 0.445 4.616 4.170 0.002 0.000 0.307 63 I C -0.011 176.306 176.117 0.333 0.000 1.053 63 I CA -0.637 60.879 61.300 0.360 0.000 1.050 63 I CB 2.084 40.208 38.000 0.206 0.000 1.239 63 I HN 0.577 nan 8.210 nan 0.000 0.439 64 K N 2.740 123.189 120.400 0.081 0.000 3.045 64 K HA 0.172 4.493 4.320 0.002 0.000 0.211 64 K C 0.058 176.585 176.600 -0.121 0.000 1.141 64 K CA -0.390 55.778 56.287 -0.198 0.000 1.036 64 K CB 0.472 32.713 32.500 -0.431 0.000 0.851 64 K HN 0.491 nan 8.250 nan 0.000 0.462 65 K N 2.100 122.471 120.400 -0.048 0.000 2.524 65 K HA -0.084 4.238 4.320 0.002 0.000 0.279 65 K C 0.107 176.657 176.600 -0.083 0.000 0.993 65 K CA 0.450 56.700 56.287 -0.061 0.000 1.030 65 K CB 0.413 32.887 32.500 -0.044 0.000 0.891 65 K HN 0.002 nan 8.250 nan 0.000 0.488 66 K N 1.899 122.246 120.400 -0.088 0.000 1.786 66 K HA -0.253 4.069 4.320 0.002 0.000 0.615 66 K C -0.988 175.553 176.600 -0.097 0.000 1.705 66 K CA 1.696 57.929 56.287 -0.090 0.000 1.113 66 K CB -0.839 31.614 32.500 -0.078 0.000 1.859 66 K HN 1.103 nan 8.250 nan 0.000 0.668 67 D N 0.363 120.711 120.400 -0.087 0.000 2.356 67 D HA 0.298 4.940 4.640 0.002 0.000 0.272 67 D C -0.738 175.507 176.300 -0.092 0.000 1.337 67 D CA 0.145 54.093 54.000 -0.087 0.000 0.970 67 D CB 0.327 41.086 40.800 -0.069 0.000 1.092 67 D HN 0.378 nan 8.370 nan 0.000 0.516 68 S N 0.723 116.350 115.700 -0.121 0.000 2.583 68 S HA 0.170 4.641 4.470 0.002 0.000 0.294 68 S C 0.518 175.002 174.600 -0.194 0.000 1.121 68 S CA -0.556 57.567 58.200 -0.128 0.000 0.910 68 S CB 1.422 64.556 63.200 -0.108 0.000 1.102 68 S HN 0.616 nan 8.310 nan 0.000 0.451 69 T N 0.397 114.853 114.554 -0.163 0.000 3.113 69 T HA 0.146 4.497 4.350 0.002 0.000 0.256 69 T C 0.366 174.937 174.700 -0.216 0.000 1.131 69 T CA 0.531 62.512 62.100 -0.199 0.000 1.074 69 T CB -0.105 68.700 68.868 -0.105 0.000 0.944 69 T HN 0.230 nan 8.240 nan 0.000 0.516 70 K N 1.227 121.543 120.400 -0.141 0.000 2.118 70 K HA 0.353 4.674 4.320 0.002 0.000 0.264 70 K C -0.873 175.693 176.600 -0.056 0.000 1.000 70 K CA -0.451 55.819 56.287 -0.028 0.000 0.929 70 K CB 0.774 33.277 32.500 0.004 0.000 1.021 70 K HN 0.365 nan 8.250 nan 0.000 0.463 71 W N 1.117 122.399 121.300 -0.029 0.000 2.578 71 W HA 0.450 5.111 4.660 0.002 0.000 0.353 71 W C 0.771 177.265 176.519 -0.042 0.000 1.088 71 W CA -0.659 56.667 57.345 -0.031 0.000 1.235 71 W CB 0.750 30.194 29.460 -0.027 0.000 1.362 71 W HN 0.388 nan 8.180 nan 0.000 0.592 72 R N 2.032 122.663 120.500 0.219 0.000 2.643 72 R HA 0.370 4.712 4.340 0.002 0.000 0.272 72 R C -0.437 175.887 176.300 0.039 0.000 0.995 72 R CA -0.809 55.342 56.100 0.086 0.000 1.032 72 R CB 1.132 31.460 30.300 0.048 0.000 1.126 72 R HN 0.279 nan 8.270 nan 0.000 0.505 73 K N 3.507 123.883 120.400 -0.040 0.000 2.213 73 K HA 0.272 4.593 4.320 0.002 0.000 0.270 73 K C -1.496 174.976 176.600 -0.213 0.000 1.002 73 K CA -0.671 55.532 56.287 -0.140 0.000 0.868 73 K CB 1.081 33.487 32.500 -0.156 0.000 1.093 73 K HN 0.302 nan 8.250 nan 0.000 0.454 74 L N 5.025 125.993 121.223 -0.425 0.000 2.333 74 L HA 0.421 4.762 4.340 0.002 0.000 0.280 74 L C -1.185 175.241 176.870 -0.741 0.000 1.004 74 L CA -0.715 53.754 54.840 -0.617 0.000 0.820 74 L CB 1.836 43.303 42.059 -0.987 0.000 1.247 74 L HN 0.289 nan 8.230 nan 0.000 0.416 75 V N 3.031 122.661 119.914 -0.473 0.000 2.715 75 V HA 0.421 4.542 4.120 0.002 0.000 0.310 75 V C -0.656 175.199 176.094 -0.398 0.000 1.054 75 V CA -0.746 61.230 62.300 -0.541 0.000 0.928 75 V CB 1.896 33.233 31.823 -0.811 0.000 1.007 75 V HN 0.665 nan 8.190 nan 0.000 0.437 76 D N 2.222 122.458 120.400 -0.274 0.000 2.638 76 D HA 0.298 4.939 4.640 0.002 0.000 0.245 76 D C 0.411 176.662 176.300 -0.081 0.000 1.176 76 D CA -0.337 53.667 54.000 0.007 0.000 0.996 76 D CB -0.058 40.904 40.800 0.269 0.000 1.012 76 D HN 0.430 nan 8.370 nan 0.000 0.515 77 F N 0.863 120.894 119.950 0.135 0.000 2.754 77 F HA 0.149 4.677 4.527 0.003 0.000 0.303 77 F C 2.237 178.119 175.800 0.136 0.000 1.196 77 F CA -0.209 57.873 58.000 0.136 0.000 1.416 77 F CB 0.070 39.183 39.000 0.187 0.000 1.092 77 F HN 0.106 nan 8.300 nan 0.000 0.541 78 R N 0.523 121.162 120.500 0.231 0.000 2.113 78 R HA -0.192 4.149 4.340 0.002 0.000 0.244 78 R C 2.020 178.393 176.300 0.121 0.000 1.142 78 R CA 1.663 57.849 56.100 0.143 0.000 0.953 78 R CB -0.222 30.101 30.300 0.038 0.000 0.860 78 R HN 0.292 nan 8.270 nan 0.000 0.438 79 E N 0.409 120.679 120.200 0.117 0.000 2.107 79 E HA -0.156 4.195 4.350 0.002 0.000 0.191 79 E C 1.976 178.643 176.600 0.113 0.000 0.982 79 E CA 0.626 57.079 56.400 0.089 0.000 0.809 79 E CB -0.233 29.512 29.700 0.074 0.000 0.756 79 E HN 0.142 nan 8.360 nan 0.000 0.459 80 L N 2.280 123.618 121.223 0.191 0.000 1.994 80 L HA -0.146 4.195 4.340 0.002 0.000 0.208 80 L C 1.626 178.666 176.870 0.283 0.000 1.071 80 L CA 1.727 56.703 54.840 0.227 0.000 0.745 80 L CB -1.058 41.211 42.059 0.350 0.000 0.892 80 L HN -0.020 nan 8.230 nan 0.000 0.431 81 N N 0.449 119.338 118.700 0.314 0.000 2.021 81 N HA -0.245 4.496 4.740 0.002 0.000 0.198 81 N C 1.722 177.290 175.510 0.097 0.000 1.041 81 N CA 1.910 55.080 53.050 0.200 0.000 0.862 81 N CB -0.402 38.168 38.487 0.139 0.000 1.048 81 N HN 0.431 nan 8.380 nan 0.000 0.427 82 K N 0.723 121.167 120.400 0.073 0.000 2.127 82 K HA -0.129 4.193 4.320 0.002 0.000 0.208 82 K C 1.904 178.506 176.600 0.004 0.000 1.047 82 K CA 1.245 57.545 56.287 0.023 0.000 0.927 82 K CB -0.190 32.321 32.500 0.018 0.000 0.716 82 K HN 0.329 nan 8.250 nan 0.000 0.450 83 R N 0.379 120.893 120.500 0.023 0.000 2.276 83 R HA 0.052 4.393 4.340 0.002 0.000 0.196 83 R C 0.493 176.791 176.300 -0.002 0.000 0.961 83 R CA 0.286 56.379 56.100 -0.013 0.000 1.024 83 R CB 0.051 30.323 30.300 -0.046 0.000 0.940 83 R HN 0.013 nan 8.270 nan 0.000 0.480 84 T N 3.049 117.645 114.554 0.070 0.000 2.901 84 T HA 0.019 4.371 4.350 0.002 0.000 0.301 84 T C 0.347 174.947 174.700 -0.166 0.000 1.012 84 T CA -0.309 61.847 62.100 0.094 0.000 1.135 84 T CB 1.039 70.071 68.868 0.274 0.000 0.936 84 T HN 0.255 nan 8.240 nan 0.000 0.539 85 Q N 2.442 122.095 119.800 -0.245 0.000 2.616 85 Q HA 0.069 4.410 4.340 0.002 0.000 0.269 85 Q C -0.849 174.595 176.000 -0.927 0.000 1.148 85 Q CA -0.020 55.499 55.803 -0.473 0.000 1.003 85 Q CB 0.255 28.744 28.738 -0.416 0.000 1.322 85 Q HN 0.485 nan 8.270 nan 0.000 0.518 86 D N -0.313 119.502 120.400 -0.975 0.000 2.332 86 D HA 0.388 5.030 4.640 0.002 0.000 0.252 86 D C -1.216 174.234 176.300 -1.416 0.000 1.050 86 D CA -0.318 52.982 54.000 -1.167 0.000 0.970 86 D CB 0.657 40.893 40.800 -0.940 0.000 1.141 86 D HN 0.422 nan 8.370 nan 0.000 0.485 87 F N 1.768 121.449 119.950 -0.448 0.000 2.550 87 F HA 0.383 4.912 4.527 0.002 0.000 0.348 87 F C -0.634 175.131 175.800 -0.058 0.000 1.219 87 F CA -1.000 56.837 58.000 -0.272 0.000 1.203 87 F CB 0.018 38.901 39.000 -0.195 0.000 1.436 87 F HN 0.345 nan 8.300 nan 0.000 0.541 94 I N -0.012 120.667 120.570 0.182 0.000 2.331 94 I HA 0.602 4.773 4.170 0.002 0.000 0.292 94 I C -1.654 174.610 176.117 0.245 0.000 0.998 94 I CA -1.907 59.517 61.300 0.207 0.000 1.267 94 I CB 1.388 39.536 38.000 0.246 0.000 1.386 94 I HN 0.295 nan 8.210 nan 0.000 0.476 95 P HA -0.008 nan 4.420 nan 0.000 0.271 95 P C -0.861 176.483 177.300 0.074 0.000 1.238 95 P CA 0.123 63.298 63.100 0.124 0.000 0.794 95 P CB 0.396 32.141 31.700 0.074 0.000 0.959 96 H N 1.665 120.682 119.070 -0.089 0.000 2.646 96 H HA 0.208 4.766 4.556 0.002 0.000 0.325 96 H C -1.527 173.656 175.328 -0.242 0.000 1.075 96 H CA -1.580 54.302 56.048 -0.275 0.000 1.421 96 H CB 0.207 29.846 29.762 -0.204 0.000 1.461 96 H HN 0.209 nan 8.280 nan 0.000 0.525 97 P HA 0.162 nan 4.420 nan 0.000 0.214 97 P C 0.693 177.621 177.300 -0.619 0.000 1.807 97 P CA 0.235 63.016 63.100 -0.532 0.000 0.921 97 P CB -0.105 31.344 31.700 -0.417 0.000 1.835 98 A N 2.356 124.843 122.820 -0.556 0.000 1.762 98 A HA -0.330 3.991 4.320 0.002 0.000 0.285 98 A C 2.331 179.758 177.584 -0.262 0.000 2.926 98 A CA 2.834 54.693 52.037 -0.297 0.000 0.873 98 A CB -2.197 16.745 19.000 -0.097 0.000 0.820 98 A HN 0.400 nan 8.150 nan 0.000 0.524 99 G N -1.014 107.667 108.800 -0.197 0.000 2.562 99 G HA2 -0.233 3.728 3.960 0.002 0.000 0.223 99 G HA3 -0.233 3.728 3.960 0.002 0.000 0.223 99 G C 1.370 176.170 174.900 -0.166 0.000 1.102 99 G CA 1.555 46.565 45.100 -0.150 0.000 0.742 99 G HN 0.877 nan 8.290 nan 0.000 0.587 100 L N 1.617 122.706 121.223 -0.223 0.000 2.051 100 L HA -0.195 4.146 4.340 0.002 0.000 0.214 100 L C 2.971 179.736 176.870 -0.175 0.000 1.076 100 L CA 2.889 57.618 54.840 -0.184 0.000 0.758 100 L CB -0.490 41.444 42.059 -0.209 0.000 0.890 100 L HN 0.549 nan 8.230 nan 0.000 0.433 101 K N -0.948 119.345 120.400 -0.178 0.000 2.280 101 K HA -0.172 4.149 4.320 0.002 0.000 0.202 101 K C 1.558 178.047 176.600 -0.185 0.000 1.047 101 K CA 1.508 57.682 56.287 -0.188 0.000 0.942 101 K CB -0.416 32.002 32.500 -0.137 0.000 0.739 101 K HN 0.398 nan 8.250 nan 0.000 0.457 102 K N 0.916 121.230 120.400 -0.143 0.000 2.426 102 K HA 0.100 4.421 4.320 0.002 0.000 0.193 102 K C 0.165 176.693 176.600 -0.119 0.000 1.028 102 K CA 0.043 56.263 56.287 -0.111 0.000 1.047 102 K CB 0.219 32.672 32.500 -0.080 0.000 0.821 102 K HN 0.033 nan 8.250 nan 0.000 0.513 103 K N 1.631 121.945 120.400 -0.145 0.000 2.319 103 K HA 0.056 4.378 4.320 0.002 0.000 0.265 103 K C 0.962 177.466 176.600 -0.161 0.000 1.000 103 K CA 0.228 56.431 56.287 -0.140 0.000 0.943 103 K CB 0.728 33.143 32.500 -0.143 0.000 0.950 103 K HN -0.043 nan 8.250 nan 0.000 0.485 104 K N 0.486 120.805 120.400 -0.136 0.000 2.211 104 K HA -0.016 4.305 4.320 0.002 0.000 0.203 104 K C 0.028 176.551 176.600 -0.129 0.000 1.050 104 K CA 0.854 57.076 56.287 -0.109 0.000 0.945 104 K CB 0.230 32.683 32.500 -0.079 0.000 0.732 104 K HN 0.353 nan 8.250 nan 0.000 0.451 105 S N 0.321 115.871 115.700 -0.251 0.000 2.649 105 S HA 0.301 4.773 4.470 0.002 0.000 0.274 105 S C -0.936 173.461 174.600 -0.339 0.000 1.176 105 S CA -0.844 57.145 58.200 -0.352 0.000 0.988 105 S CB 2.423 65.359 63.200 -0.440 0.000 1.071 105 S HN -0.156 nan 8.310 nan 0.000 0.478 106 V N 2.774 122.543 119.914 -0.242 0.000 2.628 106 V HA 0.725 4.846 4.120 0.002 0.000 0.306 106 V C 0.004 176.114 176.094 0.026 0.000 1.045 106 V CA -0.365 61.885 62.300 -0.084 0.000 0.905 106 V CB 2.212 33.957 31.823 -0.130 0.000 0.997 106 V HN 0.916 nan 8.190 nan 0.000 0.436 107 T N 3.006 117.633 114.554 0.123 0.000 2.924 107 T HA 0.755 5.106 4.350 0.002 0.000 0.291 107 T C -0.726 174.041 174.700 0.113 0.000 1.045 107 T CA -0.474 61.706 62.100 0.134 0.000 1.015 107 T CB 2.039 70.974 68.868 0.113 0.000 1.103 107 T HN 0.407 nan 8.240 nan 0.000 0.496 108 V N 2.186 122.182 119.914 0.135 0.000 2.914 108 V HA 0.683 4.804 4.120 0.002 0.000 0.314 108 V C -0.741 175.409 176.094 0.092 0.000 1.084 108 V CA -0.921 61.458 62.300 0.132 0.000 0.963 108 V CB 1.871 33.813 31.823 0.199 0.000 1.025 108 V HN 0.686 nan 8.190 nan 0.000 0.432 109 L N 1.424 122.690 121.223 0.071 0.000 2.371 109 L HA 0.601 4.942 4.340 0.002 0.000 0.262 109 L C -1.216 175.680 176.870 0.043 0.000 1.006 109 L CA -0.615 54.246 54.840 0.035 0.000 0.818 109 L CB 2.473 44.528 42.059 -0.006 0.000 1.354 109 L HN 0.570 nan 8.230 nan 0.000 0.415 110 D N 1.467 121.879 120.400 0.020 0.000 2.443 110 D HA 0.272 4.914 4.640 0.002 0.000 0.221 110 D C 0.190 176.484 176.300 -0.010 0.000 1.097 110 D CA -0.120 53.893 54.000 0.022 0.000 0.865 110 D CB 1.527 42.333 40.800 0.011 0.000 1.034 110 D HN 0.302 nan 8.370 nan 0.000 0.511 111 V N 1.959 121.862 119.914 -0.019 0.000 3.085 111 V HA 0.457 4.579 4.120 0.002 0.000 0.345 111 V C 1.527 177.514 176.094 -0.179 0.000 1.397 111 V CA 0.233 62.467 62.300 -0.110 0.000 1.165 111 V CB 0.505 32.242 31.823 -0.145 0.000 1.153 111 V HN 0.384 nan 8.190 nan 0.000 0.495 112 G N 1.159 109.963 108.800 0.008 0.000 2.470 112 G HA2 -0.183 3.779 3.960 0.002 0.000 0.220 112 G HA3 -0.183 3.779 3.960 0.002 0.000 0.220 112 G C 0.742 175.700 174.900 0.096 0.000 1.121 112 G CA 1.087 46.310 45.100 0.203 0.000 0.766 112 G HN 0.631 nan 8.290 nan 0.000 0.553 113 D N 0.732 121.100 120.400 -0.054 0.000 2.378 113 D HA 0.174 4.815 4.640 0.002 0.000 0.222 113 D C 2.449 178.717 176.300 -0.053 0.000 0.980 113 D CA 0.735 54.677 54.000 -0.097 0.000 0.907 113 D CB 0.038 40.740 40.800 -0.163 0.000 0.899 113 D HN 0.346 nan 8.370 nan 0.000 0.527 114 A N 0.388 123.009 122.820 -0.331 0.000 1.832 114 A HA -0.185 4.136 4.320 0.002 0.000 0.214 114 A C 1.563 178.909 177.584 -0.397 0.000 1.200 114 A CA 0.953 52.652 52.037 -0.562 0.000 0.610 114 A CB -1.131 16.999 19.000 -1.450 0.000 0.842 114 A HN 0.180 nan 8.150 nan 0.000 0.444 115 Y N 0.363 120.464 120.300 -0.332 0.000 2.038 115 Y HA -0.405 4.146 4.550 0.002 0.000 0.266 115 Y C 2.261 178.201 175.900 0.067 0.000 1.220 115 Y CA 1.790 59.813 58.100 -0.130 0.000 1.107 115 Y CB -1.828 36.598 38.460 -0.056 0.000 0.932 115 Y HN 0.547 nan 8.280 nan 0.000 0.500 116 F N -0.012 120.024 119.950 0.144 0.000 2.244 116 F HA -0.298 4.230 4.527 0.002 0.000 0.301 116 F C 1.950 177.820 175.800 0.116 0.000 1.050 116 F CA 1.250 59.334 58.000 0.140 0.000 1.345 116 F CB -0.970 38.094 39.000 0.107 0.000 1.070 116 F HN -0.025 nan 8.300 nan 0.000 0.519 117 S N 0.802 116.037 115.700 -0.775 0.000 2.349 117 S HA -0.076 4.396 4.470 0.002 0.000 0.216 117 S C 1.027 175.478 174.600 -0.248 0.000 1.033 117 S CA 0.829 58.590 58.200 -0.731 0.000 1.021 117 S CB -0.672 62.367 63.200 -0.269 0.000 0.968 117 S HN 0.154 nan 8.310 nan 0.000 0.426 118 V N 5.135 125.038 119.914 -0.018 0.000 2.872 118 V HA 0.134 4.255 4.120 0.002 0.000 0.307 118 V C -1.944 174.179 176.094 0.048 0.000 1.072 118 V CA -1.292 61.044 62.300 0.059 0.000 1.148 118 V CB -0.024 31.899 31.823 0.168 0.000 0.954 118 V HN 0.337 nan 8.190 nan 0.000 0.490 119 P HA 0.296 nan 4.420 nan 0.000 0.282 119 P C -0.914 176.424 177.300 0.063 0.000 1.249 119 P CA -0.542 62.585 63.100 0.045 0.000 0.806 119 P CB 1.556 33.275 31.700 0.031 0.000 0.984 120 L N 2.498 123.761 121.223 0.067 0.000 2.325 120 L HA 0.396 4.738 4.340 0.002 0.000 0.279 120 L C 0.186 177.091 176.870 0.058 0.000 1.054 120 L CA -0.440 54.435 54.840 0.058 0.000 0.804 120 L CB 0.403 42.489 42.059 0.044 0.000 1.200 120 L HN 0.280 nan 8.230 nan 0.000 0.436 121 D N 2.460 122.896 120.400 0.061 0.000 2.533 121 D HA -0.099 4.542 4.640 0.002 0.000 0.236 121 D C 1.082 177.431 176.300 0.083 0.000 1.137 121 D CA 0.758 54.800 54.000 0.071 0.000 0.867 121 D CB 0.939 41.788 40.800 0.082 0.000 1.170 121 D HN 0.767 nan 8.370 nan 0.000 0.474 122 E N 2.516 122.750 120.200 0.058 0.000 2.171 122 E HA -0.231 4.120 4.350 0.002 0.000 0.197 122 E C 0.529 177.147 176.600 0.029 0.000 0.997 122 E CA 1.307 57.730 56.400 0.038 0.000 0.810 122 E CB -0.050 29.666 29.700 0.026 0.000 0.738 122 E HN 0.515 nan 8.360 nan 0.000 0.467 123 D N -0.656 119.780 120.400 0.059 0.000 2.340 123 D HA -0.016 4.625 4.640 0.002 0.000 0.220 123 D C 0.876 177.214 176.300 0.064 0.000 1.039 123 D CA 0.366 54.393 54.000 0.046 0.000 0.866 123 D CB 0.082 40.930 40.800 0.080 0.000 0.913 123 D HN 0.211 nan 8.370 nan 0.000 0.523 124 F N 1.619 121.537 119.950 -0.052 0.000 2.678 124 F HA 0.159 4.688 4.527 0.002 0.000 0.291 124 F C 2.103 177.824 175.800 -0.131 0.000 1.123 124 F CA -0.024 57.970 58.000 -0.011 0.000 1.395 124 F CB 0.255 39.267 39.000 0.021 0.000 1.121 124 F HN -0.302 nan 8.300 nan 0.000 0.592 125 R N 1.307 121.770 120.500 -0.063 0.000 2.113 125 R HA -0.254 4.087 4.340 0.002 0.000 0.244 125 R C 2.237 178.424 176.300 -0.187 0.000 1.142 125 R CA 2.309 58.353 56.100 -0.093 0.000 0.953 125 R CB -0.802 29.488 30.300 -0.016 0.000 0.860 125 R HN 0.362 nan 8.270 nan 0.000 0.438 126 K N 0.168 120.391 120.400 -0.296 0.000 2.077 126 K HA -0.243 4.078 4.320 0.002 0.000 0.213 126 K C 1.662 178.137 176.600 -0.208 0.000 1.051 126 K CA 2.069 58.205 56.287 -0.252 0.000 0.929 126 K CB -0.753 31.537 32.500 -0.349 0.000 0.715 126 K HN 0.230 nan 8.250 nan 0.000 0.451 127 Y N 2.478 122.545 120.300 -0.389 0.000 2.569 127 Y HA -0.098 4.453 4.550 0.002 0.000 0.293 127 Y C 2.478 178.178 175.900 -0.334 0.000 1.144 127 Y CA 1.290 59.020 58.100 -0.616 0.000 1.321 127 Y CB -0.867 36.925 38.460 -1.114 0.000 0.982 127 Y HN 0.442 nan 8.280 nan 0.000 0.558 128 T N -2.984 111.533 114.554 -0.063 0.000 3.086 128 T HA 0.472 4.824 4.350 0.002 0.000 0.250 128 T C 0.915 175.807 174.700 0.321 0.000 1.074 128 T CA 0.053 62.243 62.100 0.151 0.000 0.988 128 T CB -0.492 68.436 68.868 0.099 0.000 0.988 128 T HN 0.198 nan 8.240 nan 0.000 0.530 129 A N 2.012 124.940 122.820 0.181 0.000 2.566 129 A HA 0.477 4.799 4.320 0.002 0.000 0.245 129 A C -0.003 177.687 177.584 0.176 0.000 1.056 129 A CA -0.259 51.848 52.037 0.116 0.000 0.757 129 A CB -0.784 18.253 19.000 0.060 0.000 0.979 129 A HN 0.787 nan 8.150 nan 0.000 0.508 130 F N 0.214 120.233 119.950 0.116 0.000 2.620 130 F HA 0.880 5.408 4.527 0.002 0.000 0.320 130 F C -0.338 175.494 175.800 0.053 0.000 1.069 130 F CA -0.945 57.087 58.000 0.053 0.000 0.953 130 F CB 1.496 40.525 39.000 0.048 0.000 1.322 130 F HN 0.310 nan 8.300 nan 0.000 0.479 131 T N 3.023 117.715 114.554 0.229 0.000 2.991 131 T HA 0.523 4.874 4.350 0.002 0.000 0.303 131 T C -0.666 174.136 174.700 0.170 0.000 1.015 131 T CA -0.411 61.739 62.100 0.082 0.000 1.007 131 T CB 1.268 70.125 68.868 -0.019 0.000 1.034 131 T HN 0.605 nan 8.240 nan 0.000 0.446 132 I N 5.990 126.663 120.570 0.172 0.000 2.312 132 I HA 0.299 4.471 4.170 0.002 0.000 0.291 132 I C -1.813 174.332 176.117 0.046 0.000 1.031 132 I CA -2.208 59.174 61.300 0.137 0.000 1.293 132 I CB 1.044 39.153 38.000 0.182 0.000 1.403 132 I HN 0.315 nan 8.210 nan 0.000 0.484 133 P HA 0.130 nan 4.420 nan 0.000 0.274 133 P C -0.817 176.483 177.300 -0.001 0.000 1.256 133 P CA -0.378 62.725 63.100 0.004 0.000 0.795 133 P CB 1.120 32.824 31.700 0.007 0.000 1.038 134 S N -0.135 115.560 115.700 -0.008 0.000 2.532 134 S HA 0.488 4.959 4.470 0.002 0.000 0.299 134 S C 0.183 174.777 174.600 -0.009 0.000 1.105 134 S CA -0.963 57.231 58.200 -0.010 0.000 1.018 134 S CB 0.285 63.476 63.200 -0.015 0.000 1.021 134 S HN 0.279 nan 8.310 nan 0.000 0.483 135 I N 3.023 123.588 120.570 -0.009 0.000 2.919 135 I HA -0.038 4.133 4.170 0.002 0.000 0.303 135 I C 1.390 177.503 176.117 -0.007 0.000 1.221 135 I CA 0.490 61.786 61.300 -0.007 0.000 1.444 135 I CB -0.327 37.668 38.000 -0.007 0.000 1.331 135 I HN 1.015 nan 8.210 nan 0.000 0.572 136 N N 4.740 123.437 118.700 -0.005 0.000 2.732 136 N HA -0.289 4.452 4.740 0.002 0.000 0.250 136 N C 0.003 175.509 175.510 -0.007 0.000 1.097 136 N CA 1.418 54.465 53.050 -0.005 0.000 0.812 136 N CB -0.908 37.577 38.487 -0.004 0.000 1.148 136 N HN 0.861 nan 8.380 nan 0.000 0.572 137 N N -0.940 117.755 118.700 -0.009 0.000 2.754 137 N HA -0.207 4.535 4.740 0.002 0.000 0.248 137 N C -0.278 175.224 175.510 -0.014 0.000 1.093 137 N CA 1.066 54.109 53.050 -0.012 0.000 0.699 137 N CB -1.227 37.253 38.487 -0.011 0.000 1.016 137 N HN 0.664 nan 8.380 nan 0.000 0.552 138 E N -0.275 119.917 120.200 -0.013 0.000 2.511 138 E HA 0.034 4.386 4.350 0.002 0.000 0.196 138 E C -0.142 176.447 176.600 -0.018 0.000 1.066 138 E CA 0.695 57.086 56.400 -0.014 0.000 0.871 138 E CB 0.360 30.053 29.700 -0.011 0.000 0.863 138 E HN 0.295 nan 8.360 nan 0.000 0.520 139 T N 0.801 115.342 114.554 -0.021 0.000 2.982 139 T HA 0.291 4.642 4.350 0.002 0.000 0.321 139 T C -2.731 171.949 174.700 -0.034 0.000 1.229 139 T CA -1.167 60.916 62.100 -0.028 0.000 1.044 139 T CB 2.247 71.099 68.868 -0.028 0.000 1.184 139 T HN -0.175 nan 8.240 nan 0.000 0.477 140 P HA 0.347 nan 4.420 nan 0.000 0.272 140 P C 0.387 177.651 177.300 -0.060 0.000 1.223 140 P CA -0.178 62.891 63.100 -0.052 0.000 0.784 140 P CB 0.351 32.014 31.700 -0.062 0.000 0.923 141 G N 1.088 109.852 108.800 -0.060 0.000 2.664 141 G HA2 0.223 4.184 3.960 0.002 0.000 0.242 141 G HA3 0.223 4.184 3.960 0.002 0.000 0.242 141 G C -0.382 174.453 174.900 -0.108 0.000 1.225 141 G CA -0.472 44.591 45.100 -0.061 0.000 0.849 141 G HN 0.406 nan 8.290 nan 0.000 0.581 142 I N 1.679 122.183 120.570 -0.109 0.000 2.282 142 I HA 0.205 4.376 4.170 0.002 0.000 0.290 142 I C 0.546 176.428 176.117 -0.393 0.000 1.090 142 I CA -0.401 60.753 61.300 -0.243 0.000 1.231 142 I CB 0.568 38.477 38.000 -0.153 0.000 1.434 142 I HN 0.154 nan 8.210 nan 0.000 0.487 143 R N 5.654 125.888 120.500 -0.444 0.000 2.389 143 R HA 0.414 4.755 4.340 0.002 0.000 0.295 143 R C -1.097 174.780 176.300 -0.705 0.000 1.075 143 R CA -0.170 55.656 56.100 -0.456 0.000 1.005 143 R CB 0.617 30.738 30.300 -0.298 0.000 0.987 143 R HN 0.392 nan 8.270 nan 0.000 0.452 144 Y N -0.129 119.812 120.300 -0.598 0.000 2.644 144 Y HA 0.280 4.832 4.550 0.002 0.000 0.338 144 Y C -0.130 175.441 175.900 -0.548 0.000 1.119 144 Y CA -0.921 56.807 58.100 -0.621 0.000 1.060 144 Y CB 2.038 39.939 38.460 -0.932 0.000 1.294 144 Y HN 0.473 nan 8.280 nan 0.000 0.472 145 Q N -0.066 119.685 119.800 -0.082 0.000 2.352 145 Q HA 0.461 4.802 4.340 0.002 0.000 0.270 145 Q C -2.235 173.833 176.000 0.113 0.000 1.006 145 Q CA -0.986 54.841 55.803 0.039 0.000 0.880 145 Q CB 1.605 30.346 28.738 0.005 0.000 1.392 145 Q HN 0.602 nan 8.270 nan 0.000 0.401 146 Y N 2.014 122.391 120.300 0.128 0.000 2.480 146 Y HA 0.110 4.661 4.550 0.002 0.000 0.338 146 Y C 0.739 176.665 175.900 0.043 0.000 1.220 146 Y CA 0.934 59.098 58.100 0.106 0.000 1.430 146 Y CB 0.974 39.490 38.460 0.093 0.000 1.311 146 Y HN 0.828 nan 8.280 nan 0.000 0.575 147 N N 0.079 118.903 118.700 0.207 0.000 2.510 147 N HA 0.087 4.829 4.740 0.002 0.000 0.186 147 N C -0.370 175.225 175.510 0.143 0.000 1.051 147 N CA 0.179 53.304 53.050 0.126 0.000 0.877 147 N CB 0.586 39.119 38.487 0.076 0.000 1.183 147 N HN 0.382 nan 8.380 nan 0.000 0.443 148 V N -0.783 119.263 119.914 0.220 0.000 3.406 148 V HA 0.462 4.583 4.120 0.002 0.000 0.305 148 V C 0.131 176.340 176.094 0.193 0.000 1.136 148 V CA -1.187 61.227 62.300 0.190 0.000 1.011 148 V CB 0.705 32.649 31.823 0.202 0.000 1.221 148 V HN -0.052 nan 8.190 nan 0.000 0.454 149 L N 1.751 123.068 121.223 0.156 0.000 2.455 149 L HA 0.344 4.686 4.340 0.002 0.000 0.272 149 L C -2.276 174.591 176.870 -0.006 0.000 1.174 149 L CA -1.118 53.777 54.840 0.093 0.000 0.869 149 L CB 0.330 42.503 42.059 0.189 0.000 1.130 149 L HN 0.504 nan 8.230 nan 0.000 0.474 150 P HA 0.175 nan 4.420 nan 0.000 0.285 150 P C -1.190 175.927 177.300 -0.305 0.000 1.259 150 P CA -0.613 62.102 63.100 -0.642 0.000 0.794 150 P CB 0.742 31.708 31.700 -1.223 0.000 0.940 151 Q N 1.629 121.391 119.800 -0.063 0.000 2.293 151 Q HA 0.406 4.747 4.340 0.002 0.000 0.263 151 Q C 0.990 177.082 176.000 0.152 0.000 1.002 151 Q CA 0.480 56.311 55.803 0.046 0.000 0.910 151 Q CB 0.206 29.036 28.738 0.154 0.000 1.185 151 Q HN 0.874 nan 8.270 nan 0.000 0.401 152 G N 2.544 111.405 108.800 0.102 0.000 2.201 152 G HA2 -0.220 3.741 3.960 0.002 0.000 0.212 152 G HA3 -0.220 3.741 3.960 0.002 0.000 0.212 152 G C -0.790 174.279 174.900 0.283 0.000 0.994 152 G CA -0.505 44.767 45.100 0.286 0.000 0.644 152 G HN 0.633 nan 8.290 nan 0.000 0.508 153 W N 3.449 124.576 121.300 -0.288 0.000 2.390 153 W HA 0.605 5.266 4.660 0.002 0.000 0.312 153 W C 1.530 177.876 176.519 -0.289 0.000 1.123 153 W CA -0.637 56.452 57.345 -0.427 0.000 1.202 153 W CB 0.950 29.927 29.460 -0.804 0.000 1.251 153 W HN 0.234 nan 8.180 nan 0.000 0.511 154 K N 3.406 123.420 120.400 -0.644 0.000 2.020 154 K HA -0.165 4.157 4.320 0.002 0.000 0.212 154 K C 1.827 177.860 176.600 -0.944 0.000 1.050 154 K CA 2.005 57.908 56.287 -0.640 0.000 0.929 154 K CB -1.068 31.189 32.500 -0.404 0.000 0.714 154 K HN 0.665 nan 8.250 nan 0.000 0.443 155 G N 0.846 108.541 108.800 -1.842 0.000 2.507 155 G HA2 -0.314 3.648 3.960 0.002 0.000 0.221 155 G HA3 -0.314 3.648 3.960 0.002 0.000 0.221 155 G C 1.389 175.624 174.900 -1.108 0.000 1.119 155 G CA 1.187 45.175 45.100 -1.854 0.000 0.751 155 G HN 0.422 nan 8.290 nan 0.000 0.574 156 S N 1.725 116.936 115.700 -0.816 0.000 2.398 156 S HA -0.123 4.349 4.470 0.002 0.000 0.220 156 S C 0.366 174.846 174.600 -0.199 0.000 1.038 156 S CA 1.766 59.682 58.200 -0.472 0.000 1.080 156 S CB -1.101 61.502 63.200 -0.994 0.000 1.039 156 S HN 0.422 nan 8.310 nan 0.000 0.419 157 P HA -0.115 nan 4.420 nan 0.000 0.220 157 P C 1.079 178.410 177.300 0.053 0.000 1.144 157 P CA 1.599 64.826 63.100 0.211 0.000 0.800 157 P CB -0.130 31.618 31.700 0.079 0.000 0.772 158 A N 0.552 123.259 122.820 -0.189 0.000 1.825 158 A HA -0.124 4.198 4.320 0.002 0.000 0.214 158 A C 2.405 179.849 177.584 -0.233 0.000 1.206 158 A CA 1.313 53.185 52.037 -0.275 0.000 0.609 158 A CB -1.484 17.136 19.000 -0.633 0.000 0.851 158 A HN 0.062 nan 8.150 nan 0.000 0.445 159 I N -1.753 118.631 120.570 -0.309 0.000 2.118 159 I HA -0.241 3.930 4.170 0.002 0.000 0.241 159 I C 1.667 177.784 176.117 0.001 0.000 1.070 159 I CA 1.403 62.603 61.300 -0.166 0.000 1.327 159 I CB -0.288 37.648 38.000 -0.107 0.000 1.034 159 I HN 0.377 nan 8.210 nan 0.000 0.405 160 F N 1.693 121.637 119.950 -0.009 0.000 2.783 160 F HA 0.027 4.556 4.527 0.003 0.000 0.338 160 F C 1.531 177.317 175.800 -0.024 0.000 1.178 160 F CA -0.029 57.983 58.000 0.020 0.000 1.343 160 F CB -0.234 38.836 39.000 0.115 0.000 1.496 160 F HN 0.036 nan 8.300 nan 0.000 0.583 161 Q N 0.090 119.826 119.800 -0.106 0.000 2.387 161 Q HA -0.028 4.313 4.340 0.002 0.000 0.208 161 Q C 2.314 178.195 176.000 -0.198 0.000 0.935 161 Q CA 1.732 57.475 55.803 -0.099 0.000 0.891 161 Q CB -0.208 28.502 28.738 -0.047 0.000 1.007 161 Q HN 0.402 nan 8.270 nan 0.000 0.548 162 S N -0.331 115.248 115.700 -0.202 0.000 2.359 162 S HA -0.147 4.325 4.470 0.002 0.000 0.224 162 S C 2.050 176.478 174.600 -0.287 0.000 1.035 162 S CA 1.615 59.703 58.200 -0.187 0.000 1.018 162 S CB -0.782 62.334 63.200 -0.140 0.000 0.876 162 S HN 0.330 nan 8.310 nan 0.000 0.448 163 S N 1.434 116.848 115.700 -0.477 0.000 2.453 163 S HA 0.090 4.562 4.470 0.002 0.000 0.231 163 S C 1.697 175.841 174.600 -0.760 0.000 1.005 163 S CA 1.177 59.001 58.200 -0.626 0.000 0.949 163 S CB -0.421 62.273 63.200 -0.843 0.000 0.774 163 S HN 0.477 nan 8.310 nan 0.000 0.510 164 M N 2.381 121.521 119.600 -0.767 0.000 2.102 164 M HA -0.009 4.473 4.480 0.002 0.000 0.259 164 M C 2.369 178.527 176.300 -0.237 0.000 1.083 164 M CA 2.031 57.097 55.300 -0.391 0.000 1.141 164 M CB -1.647 30.898 32.600 -0.092 0.000 1.318 164 M HN 0.240 nan 8.290 nan 0.000 0.421 165 T N 0.017 114.471 114.554 -0.166 0.000 2.653 165 T HA -0.292 4.059 4.350 0.002 0.000 0.268 165 T C 1.926 176.557 174.700 -0.115 0.000 1.035 165 T CA 2.601 64.642 62.100 -0.098 0.000 1.154 165 T CB -0.582 68.249 68.868 -0.063 0.000 0.862 165 T HN 0.548 nan 8.240 nan 0.000 0.441 166 K N 0.766 121.074 120.400 -0.154 0.000 2.366 166 K HA -0.114 4.207 4.320 0.002 0.000 0.202 166 K C 2.034 178.544 176.600 -0.149 0.000 1.045 166 K CA 1.780 57.992 56.287 -0.125 0.000 0.934 166 K CB -0.436 31.981 32.500 -0.138 0.000 0.746 166 K HN 0.808 nan 8.250 nan 0.000 0.470 167 I N -3.174 117.230 120.570 -0.276 0.000 4.057 167 I HA 0.064 4.236 4.170 0.002 0.000 0.334 167 I C 1.138 177.166 176.117 -0.149 0.000 1.308 167 I CA -0.178 60.898 61.300 -0.374 0.000 1.125 167 I CB 0.204 37.623 38.000 -0.968 0.000 1.034 167 I HN -0.028 nan 8.210 nan 0.000 0.401 168 L N 0.833 122.007 121.223 -0.082 0.000 2.316 168 L HA 0.180 4.521 4.340 0.002 0.000 0.207 168 L C 2.341 179.261 176.870 0.084 0.000 1.070 168 L CA 0.525 55.366 54.840 0.001 0.000 0.820 168 L CB -0.329 41.721 42.059 -0.015 0.000 0.992 168 L HN 0.138 nan 8.230 nan 0.000 0.466 169 E N 1.008 121.241 120.200 0.054 0.000 2.095 169 E HA -0.282 4.069 4.350 0.002 0.000 0.212 169 E C -0.717 175.944 176.600 0.102 0.000 1.044 169 E CA 1.849 58.288 56.400 0.066 0.000 0.857 169 E CB -1.468 28.259 29.700 0.046 0.000 0.764 169 E HN 0.378 nan 8.360 nan 0.000 0.462 170 P HA -0.206 nan 4.420 nan 0.000 0.218 170 P C 0.956 178.372 177.300 0.193 0.000 1.150 170 P CA 1.230 64.440 63.100 0.184 0.000 0.841 170 P CB -0.038 31.823 31.700 0.268 0.000 0.784 171 F N -0.660 119.299 119.950 0.015 0.000 2.220 171 F HA 0.081 4.610 4.527 0.002 0.000 0.290 171 F C 2.233 178.001 175.800 -0.053 0.000 1.080 171 F CA 0.776 58.718 58.000 -0.096 0.000 1.318 171 F CB -0.222 38.629 39.000 -0.248 0.000 1.063 171 F HN -0.350 nan 8.300 nan 0.000 0.498 172 R N 0.312 120.888 120.500 0.127 0.000 2.170 172 R HA -0.167 4.175 4.340 0.002 0.000 0.242 172 R C 1.758 178.046 176.300 -0.019 0.000 1.145 172 R CA 1.643 57.775 56.100 0.054 0.000 0.984 172 R CB -0.218 30.120 30.300 0.063 0.000 0.869 172 R HN 0.321 nan 8.270 nan 0.000 0.455 173 K N -0.387 119.998 120.400 -0.024 0.000 2.335 173 K HA 0.021 4.343 4.320 0.002 0.000 0.195 173 K C 1.825 178.376 176.600 -0.081 0.000 1.058 173 K CA 0.268 56.533 56.287 -0.036 0.000 0.988 173 K CB 0.285 32.783 32.500 -0.003 0.000 0.880 173 K HN 0.140 nan 8.250 nan 0.000 0.513 174 Q N 0.740 120.459 119.800 -0.136 0.000 2.369 174 Q HA -0.034 4.307 4.340 0.002 0.000 0.206 174 Q C -0.586 175.252 176.000 -0.271 0.000 0.963 174 Q CA 0.824 56.514 55.803 -0.189 0.000 0.894 174 Q CB 0.144 28.743 28.738 -0.233 0.000 0.965 174 Q HN 0.225 nan 8.270 nan 0.000 0.475 175 N N -0.356 118.159 118.700 -0.309 0.000 2.549 175 N HA 0.117 4.858 4.740 0.002 0.000 0.290 175 N C -2.510 172.915 175.510 -0.141 0.000 1.122 175 N CA -0.963 51.934 53.050 -0.256 0.000 0.885 175 N CB 1.965 40.208 38.487 -0.406 0.000 1.455 175 N HN -0.162 nan 8.380 nan 0.000 0.521 176 P HA 0.193 nan 4.420 nan 0.000 0.282 176 P C -0.239 177.040 177.300 -0.034 0.000 1.327 176 P CA 0.311 63.383 63.100 -0.047 0.000 0.949 176 P CB 0.807 32.483 31.700 -0.040 0.000 1.445 177 D N -0.219 120.159 120.400 -0.036 0.000 2.339 177 D HA 0.188 4.829 4.640 0.002 0.000 0.217 177 D C 0.296 176.591 176.300 -0.009 0.000 1.050 177 D CA 0.257 54.242 54.000 -0.024 0.000 0.856 177 D CB -0.055 40.731 40.800 -0.024 0.000 0.922 177 D HN 0.126 nan 8.370 nan 0.000 0.518 178 I N 1.102 121.674 120.570 0.003 0.000 2.406 178 I HA 0.254 4.426 4.170 0.002 0.000 0.290 178 I C -0.587 175.557 176.117 0.046 0.000 0.999 178 I CA -1.044 60.283 61.300 0.045 0.000 1.124 178 I CB 2.112 40.167 38.000 0.092 0.000 1.289 178 I HN -0.305 nan 8.210 nan 0.000 0.441 179 V N 7.010 126.946 119.914 0.036 0.000 2.472 179 V HA 0.471 4.593 4.120 0.002 0.000 0.290 179 V C 0.006 176.140 176.094 0.066 0.000 1.037 179 V CA -0.548 61.767 62.300 0.026 0.000 0.908 179 V CB 1.845 33.652 31.823 -0.027 0.000 0.985 179 V HN 0.480 nan 8.190 nan 0.000 0.454 180 I N 4.468 125.088 120.570 0.083 0.000 2.411 180 I HA 0.416 4.587 4.170 0.002 0.000 0.284 180 I C -1.188 175.041 176.117 0.188 0.000 1.012 180 I CA -0.415 60.954 61.300 0.115 0.000 1.119 180 I CB 1.371 39.429 38.000 0.096 0.000 1.261 180 I HN 0.687 nan 8.210 nan 0.000 0.448 181 Y N 6.579 126.898 120.300 0.032 0.000 2.393 181 Y HA 0.431 4.982 4.550 0.002 0.000 0.341 181 Y C -0.508 175.456 175.900 0.106 0.000 0.988 181 Y CA -0.704 57.431 58.100 0.059 0.000 1.078 181 Y CB 1.709 40.198 38.460 0.048 0.000 1.203 181 Y HN 0.493 nan 8.280 nan 0.000 0.453 182 Q N 5.849 125.487 119.800 -0.271 0.000 2.322 182 Q HA 0.291 4.633 4.340 0.002 0.000 0.265 182 Q C -2.359 173.388 176.000 -0.422 0.000 0.985 182 Q CA -0.818 54.828 55.803 -0.261 0.000 0.849 182 Q CB 1.738 30.457 28.738 -0.032 0.000 1.274 182 Q HN 0.826 nan 8.270 nan 0.000 0.449 183 Y N 6.229 126.332 120.300 -0.329 0.000 2.354 183 Y HA 0.268 4.819 4.550 0.002 0.000 0.330 183 Y C -0.029 175.891 175.900 0.034 0.000 1.011 183 Y CA -0.601 57.388 58.100 -0.185 0.000 1.099 183 Y CB 0.970 39.307 38.460 -0.203 0.000 1.179 183 Y HN 0.878 nan 8.280 nan 0.000 0.442 184 M N 1.516 120.967 119.600 -0.248 0.000 7.319 184 M HA -0.410 4.071 4.480 0.002 0.000 0.312 184 M C 0.758 177.163 176.300 0.175 0.000 0.480 184 M CA 2.101 57.371 55.300 -0.049 0.000 1.311 184 M CB -1.507 31.139 32.600 0.076 0.000 0.421 184 M HN 0.765 nan 8.290 nan 0.000 0.892 185 D N 0.741 121.293 120.400 0.253 0.000 2.310 185 D HA 0.039 4.681 4.640 0.002 0.000 0.212 185 D C 0.266 176.686 176.300 0.200 0.000 0.965 185 D CA 0.952 55.125 54.000 0.287 0.000 0.879 185 D CB -0.135 40.812 40.800 0.243 0.000 0.921 185 D HN 0.369 nan 8.370 nan 0.000 0.510 186 D N -0.261 120.284 120.400 0.241 0.000 2.423 186 D HA 0.481 5.122 4.640 0.002 0.000 0.255 186 D C -0.240 176.130 176.300 0.118 0.000 1.174 186 D CA -0.376 53.746 54.000 0.204 0.000 1.008 186 D CB 1.334 42.333 40.800 0.333 0.000 1.101 186 D HN -0.145 nan 8.370 nan 0.000 0.516 187 L N -0.016 121.262 121.223 0.092 0.000 2.513 187 L HA 0.334 4.676 4.340 0.002 0.000 0.261 187 L C -1.658 175.252 176.870 0.067 0.000 0.945 187 L CA -0.378 54.489 54.840 0.045 0.000 0.848 187 L CB 1.729 43.798 42.059 0.016 0.000 1.334 187 L HN 0.499 nan 8.230 nan 0.000 0.407 188 C N 3.357 122.703 119.300 0.077 0.000 2.369 188 C HA 0.816 5.277 4.460 0.002 0.000 0.322 188 C C -0.292 174.760 174.990 0.103 0.000 1.258 188 C CA -1.070 58.011 59.018 0.104 0.000 1.487 188 C CB 1.257 29.080 27.740 0.138 0.000 2.165 188 C HN 0.472 nan 8.230 nan 0.000 0.483 189 V N 2.678 122.647 119.914 0.091 0.000 2.459 189 V HA 0.850 4.972 4.120 0.002 0.000 0.295 189 V C 0.501 176.674 176.094 0.132 0.000 1.029 189 V CA -0.060 62.305 62.300 0.107 0.000 0.874 189 V CB 1.658 33.536 31.823 0.090 0.000 0.985 189 V HN 1.086 nan 8.190 nan 0.000 0.438 190 G N 2.603 111.462 108.800 0.099 0.000 2.730 190 G HA2 0.638 4.599 3.960 0.002 0.000 0.291 190 G HA3 0.638 4.599 3.960 0.002 0.000 0.291 190 G C -0.549 174.366 174.900 0.025 0.000 1.456 190 G CA -0.261 44.858 45.100 0.031 0.000 0.996 190 G HN 0.903 nan 8.290 nan 0.000 0.528 191 S N 0.601 116.296 115.700 -0.009 0.000 2.570 191 S HA 0.495 4.966 4.470 0.002 0.000 0.286 191 S C -0.272 174.256 174.600 -0.120 0.000 1.099 191 S CA -0.761 57.440 58.200 0.002 0.000 0.913 191 S CB 2.435 65.745 63.200 0.183 0.000 1.085 191 S HN 0.274 nan 8.310 nan 0.000 0.480 192 D N 1.049 121.411 120.400 -0.064 0.000 2.349 192 D HA 0.219 4.861 4.640 0.002 0.000 0.215 192 D C 0.286 176.560 176.300 -0.043 0.000 1.016 192 D CA 0.005 53.963 54.000 -0.071 0.000 0.870 192 D CB -0.298 40.474 40.800 -0.047 0.000 0.917 192 D HN 0.469 nan 8.370 nan 0.000 0.524 193 L N 1.674 122.894 121.223 -0.004 0.000 2.516 193 L HA 0.019 4.360 4.340 0.002 0.000 0.288 193 L C 0.934 177.823 176.870 0.032 0.000 1.246 193 L CA -0.248 54.612 54.840 0.034 0.000 0.844 193 L CB 0.002 42.115 42.059 0.089 0.000 1.106 193 L HN 0.098 nan 8.230 nan 0.000 0.509 194 E N 1.940 122.164 120.200 0.040 0.000 2.398 194 E HA 0.046 4.397 4.350 0.002 0.000 0.263 194 E C 0.878 177.532 176.600 0.091 0.000 1.046 194 E CA -0.463 55.962 56.400 0.042 0.000 0.908 194 E CB 0.622 30.341 29.700 0.031 0.000 0.963 194 E HN 0.413 nan 8.360 nan 0.000 0.431 195 I N 3.461 124.088 120.570 0.096 0.000 3.187 195 I HA -0.410 3.761 4.170 0.002 0.000 0.193 195 I C 1.869 178.080 176.117 0.158 0.000 0.840 195 I CA 3.059 64.451 61.300 0.153 0.000 1.121 195 I CB -1.196 36.869 38.000 0.109 0.000 0.859 195 I HN 0.883 nan 8.210 nan 0.000 0.334 196 G N -1.191 107.666 108.800 0.095 0.000 2.777 196 G HA2 -0.398 3.564 3.960 0.002 0.000 0.217 196 G HA3 -0.398 3.564 3.960 0.002 0.000 0.217 196 G C 1.364 176.309 174.900 0.075 0.000 1.295 196 G CA 1.308 46.450 45.100 0.069 0.000 0.800 196 G HN 0.708 nan 8.290 nan 0.000 0.637 197 Q N -0.657 119.189 119.800 0.075 0.000 2.224 197 Q HA -0.292 4.050 4.340 0.002 0.000 0.213 197 Q C 2.208 178.270 176.000 0.103 0.000 0.998 197 Q CA 2.020 57.868 55.803 0.074 0.000 0.895 197 Q CB -0.339 28.438 28.738 0.065 0.000 0.926 197 Q HN 0.831 nan 8.270 nan 0.000 0.417 198 H N 0.481 119.573 119.070 0.037 0.000 2.260 198 H HA 0.033 4.591 4.556 0.002 0.000 0.304 198 H C 2.011 177.370 175.328 0.052 0.000 1.059 198 H CA 1.641 57.715 56.048 0.043 0.000 1.305 198 H CB 0.056 29.841 29.762 0.038 0.000 1.388 198 H HN 0.015 nan 8.280 nan 0.000 0.496 199 R N -0.355 120.054 120.500 -0.151 0.000 2.096 199 R HA -0.164 4.178 4.340 0.002 0.000 0.240 199 R C 2.550 178.787 176.300 -0.105 0.000 1.139 199 R CA 2.265 58.255 56.100 -0.185 0.000 0.952 199 R CB -0.830 29.460 30.300 -0.017 0.000 0.854 199 R HN 0.671 nan 8.270 nan 0.000 0.436 200 T N -0.144 114.394 114.554 -0.028 0.000 2.684 200 T HA -0.215 4.137 4.350 0.002 0.000 0.267 200 T C 1.881 176.591 174.700 0.017 0.000 1.036 200 T CA 1.556 63.658 62.100 0.004 0.000 1.148 200 T CB -0.199 68.685 68.868 0.027 0.000 0.863 200 T HN 0.039 nan 8.240 nan 0.000 0.436 201 K N 1.054 121.466 120.400 0.021 0.000 2.103 201 K HA -0.013 4.308 4.320 0.002 0.000 0.207 201 K C 2.113 178.783 176.600 0.117 0.000 1.048 201 K CA 1.067 57.410 56.287 0.094 0.000 0.930 201 K CB -0.782 31.773 32.500 0.090 0.000 0.716 201 K HN 0.413 nan 8.250 nan 0.000 0.444 202 I N 1.149 121.687 120.570 -0.053 0.000 2.142 202 I HA -0.219 3.953 4.170 0.002 0.000 0.240 202 I C 2.258 178.323 176.117 -0.085 0.000 1.078 202 I CA 1.349 62.583 61.300 -0.109 0.000 1.343 202 I CB -1.122 36.767 38.000 -0.185 0.000 1.046 202 I HN 0.354 nan 8.210 nan 0.000 0.405 203 E N 0.913 121.090 120.200 -0.039 0.000 2.097 203 E HA -0.283 4.068 4.350 0.002 0.000 0.196 203 E C 2.053 178.675 176.600 0.037 0.000 1.000 203 E CA 1.449 57.844 56.400 -0.008 0.000 0.804 203 E CB -0.139 29.567 29.700 0.009 0.000 0.740 203 E HN 0.525 nan 8.360 nan 0.000 0.454 204 E N -0.015 120.248 120.200 0.105 0.000 2.097 204 E HA -0.224 4.128 4.350 0.002 0.000 0.196 204 E C 2.219 178.946 176.600 0.212 0.000 1.000 204 E CA 1.203 57.754 56.400 0.251 0.000 0.804 204 E CB -0.126 29.805 29.700 0.385 0.000 0.740 204 E HN 0.144 nan 8.360 nan 0.000 0.454 205 L N 1.160 122.226 121.223 -0.262 0.000 2.072 205 L HA -0.082 4.259 4.340 0.002 0.000 0.205 205 L C 2.234 178.953 176.870 -0.252 0.000 1.079 205 L CA 1.529 55.875 54.840 -0.825 0.000 0.752 205 L CB -0.404 40.944 42.059 -1.185 0.000 0.906 205 L HN 0.006 nan 8.230 nan 0.000 0.436 206 R N -0.602 119.819 120.500 -0.132 0.000 2.082 206 R HA -0.209 4.132 4.340 0.002 0.000 0.234 206 R C 2.216 178.538 176.300 0.037 0.000 1.136 206 R CA 2.135 58.208 56.100 -0.045 0.000 0.935 206 R CB -0.666 29.614 30.300 -0.032 0.000 0.842 206 R HN 0.554 nan 8.270 nan 0.000 0.430 207 Q N -0.368 119.475 119.800 0.073 0.000 2.082 207 Q HA -0.261 4.080 4.340 0.002 0.000 0.211 207 Q C 1.991 178.072 176.000 0.134 0.000 1.002 207 Q CA 1.990 57.849 55.803 0.094 0.000 0.868 207 Q CB -0.418 28.383 28.738 0.104 0.000 0.931 207 Q HN 0.494 nan 8.270 nan 0.000 0.414 208 H N 0.186 119.285 119.070 0.048 0.000 2.472 208 H HA -0.194 4.363 4.556 0.002 0.000 0.295 208 H C 1.888 177.338 175.328 0.203 0.000 1.051 208 H CA 1.812 57.929 56.048 0.117 0.000 1.138 208 H CB -0.586 29.183 29.762 0.011 0.000 1.404 208 H HN 0.078 nan 8.280 nan 0.000 0.603 209 L N -0.185 121.175 121.223 0.229 0.000 2.197 209 L HA -0.161 4.180 4.340 0.002 0.000 0.215 209 L C 2.208 179.213 176.870 0.223 0.000 1.095 209 L CA 1.035 55.955 54.840 0.133 0.000 0.764 209 L CB -0.647 41.399 42.059 -0.022 0.000 0.897 209 L HN 0.288 nan 8.230 nan 0.000 0.436 210 L N -0.264 121.065 121.223 0.176 0.000 2.156 210 L HA -0.114 4.228 4.340 0.002 0.000 0.208 210 L C 2.539 179.512 176.870 0.171 0.000 1.095 210 L CA 1.336 56.258 54.840 0.136 0.000 0.770 210 L CB -0.631 41.471 42.059 0.072 0.000 0.914 210 L HN 0.352 nan 8.230 nan 0.000 0.439 211 R N -1.673 118.948 120.500 0.202 0.000 2.395 211 R HA -0.131 4.210 4.340 0.002 0.000 0.203 211 R C -0.440 175.840 176.300 -0.033 0.000 1.076 211 R CA 0.237 56.374 56.100 0.062 0.000 1.059 211 R CB -0.198 30.094 30.300 -0.014 0.000 0.860 211 R HN 0.283 nan 8.270 nan 0.000 0.476 233 E N 5.839 126.183 120.200 0.240 0.000 1.865 233 E HA 0.285 4.637 4.350 0.002 0.000 0.269 233 E C -1.206 175.383 176.600 -0.018 0.000 1.177 233 E CA -0.049 56.412 56.400 0.100 0.000 0.932 233 E CB 0.215 29.976 29.700 0.102 0.000 1.066 233 E HN 0.443 nan 8.360 nan 0.000 0.405 234 L N 2.298 123.377 121.223 -0.240 0.000 2.330 234 L HA 0.356 4.698 4.340 0.002 0.000 0.271 234 L C -0.193 176.167 176.870 -0.851 0.000 1.013 234 L CA -0.646 53.960 54.840 -0.388 0.000 0.816 234 L CB 1.071 42.976 42.059 -0.257 0.000 1.287 234 L HN 0.326 nan 8.230 nan 0.000 0.435 235 H N 0.070 119.021 119.070 -0.198 0.000 2.429 235 H HA 0.279 4.836 4.556 0.002 0.000 0.231 235 H C -2.199 172.826 175.328 -0.505 0.000 1.416 235 H CA -1.418 54.477 56.048 -0.255 0.000 1.443 235 H CB 0.370 30.070 29.762 -0.103 0.000 1.591 235 H HN 0.377 nan 8.280 nan 0.000 0.507 236 P HA -0.194 nan 4.420 nan 0.000 0.226 236 P C 1.121 178.148 177.300 -0.455 0.000 1.146 236 P CA 1.272 63.585 63.100 -1.312 0.000 0.773 236 P CB 0.409 31.440 31.700 -1.116 0.000 0.772 237 D N -0.029 120.234 120.400 -0.228 0.000 2.085 237 D HA -0.133 4.509 4.640 0.002 0.000 0.199 237 D C 0.714 177.046 176.300 0.053 0.000 0.981 237 D CA 1.163 55.127 54.000 -0.059 0.000 0.834 237 D CB -0.910 39.859 40.800 -0.051 0.000 0.992 237 D HN 0.058 nan 8.370 nan 0.000 0.457 238 K N -0.029 120.414 120.400 0.072 0.000 2.127 238 K HA 0.198 4.519 4.320 0.002 0.000 0.261 238 K C -1.120 175.689 176.600 0.349 0.000 1.129 238 K CA -0.215 56.166 56.287 0.157 0.000 0.993 238 K CB 0.037 32.607 32.500 0.117 0.000 1.410 238 K HN 0.153 nan 8.250 nan 0.000 0.380 239 W N -0.213 121.119 121.300 0.053 0.000 3.440 239 W HA 0.191 4.852 4.660 0.003 0.000 0.407 239 W C 0.273 176.830 176.519 0.063 0.000 1.078 239 W CA 0.322 57.706 57.345 0.064 0.000 1.240 239 W CB -0.184 29.304 29.460 0.047 0.000 1.485 239 W HN 0.562 nan 8.180 nan 0.000 0.633 240 T N -1.394 113.283 114.554 0.205 0.000 10.310 240 T HA -0.246 4.105 4.350 0.002 0.000 0.612 240 T C 0.197 174.906 174.700 0.014 0.000 1.249 240 T CA 1.018 63.153 62.100 0.058 0.000 3.258 240 T CB -2.332 66.616 68.868 0.133 0.000 2.548 240 T HN 1.651 nan 8.240 nan 0.000 0.326 241 V N -0.600 119.343 119.914 0.047 0.000 3.003 241 V HA 0.764 4.886 4.120 0.002 0.000 0.305 241 V C 0.150 176.276 176.094 0.053 0.000 1.078 241 V CA -0.719 61.603 62.300 0.037 0.000 1.083 241 V CB 1.294 33.160 31.823 0.073 0.000 1.039 241 V HN 1.051 nan 8.190 nan 0.000 0.481 242 Q N 1.845 121.675 119.800 0.050 0.000 2.456 242 Q HA 0.583 4.925 4.340 0.002 0.000 0.284 242 Q C -2.786 173.266 176.000 0.086 0.000 1.061 242 Q CA -1.508 54.331 55.803 0.060 0.000 0.799 242 Q CB 2.879 31.641 28.738 0.040 0.000 1.445 242 Q HN 0.782 nan 8.270 nan 0.000 0.411 243 P HA 0.363 nan 4.420 nan 0.000 0.279 243 P C -0.514 176.810 177.300 0.041 0.000 1.276 243 P CA -0.485 62.669 63.100 0.090 0.000 0.801 243 P CB 1.097 32.837 31.700 0.067 0.000 1.127 244 I N 0.787 121.368 120.570 0.017 0.000 2.392 244 I HA 0.224 4.395 4.170 0.002 0.000 0.295 244 I C 0.263 176.315 176.117 -0.108 0.000 0.985 244 I CA -0.735 60.481 61.300 -0.141 0.000 1.221 244 I CB 1.387 39.194 38.000 -0.320 0.000 1.366 244 I HN 0.155 nan 8.210 nan 0.000 0.467 245 V N 5.729 125.564 119.914 -0.131 0.000 2.443 245 V HA 0.548 4.670 4.120 0.002 0.000 0.293 245 V C -0.271 175.781 176.094 -0.070 0.000 1.021 245 V CA -0.844 61.414 62.300 -0.070 0.000 0.848 245 V CB 1.331 33.129 31.823 -0.042 0.000 0.998 245 V HN 0.492 nan 8.190 nan 0.000 0.424 246 L N 6.586 127.796 121.223 -0.022 0.000 2.452 246 L HA 0.433 4.774 4.340 0.002 0.000 0.267 246 L C -1.426 175.483 176.870 0.065 0.000 1.188 246 L CA -1.313 53.545 54.840 0.031 0.000 0.821 246 L CB 0.673 42.781 42.059 0.081 0.000 1.102 246 L HN 0.535 nan 8.230 nan 0.000 0.470 247 P HA 0.229 nan 4.420 nan 0.000 0.274 247 P C -1.128 176.264 177.300 0.152 0.000 1.246 247 P CA -0.414 62.716 63.100 0.050 0.000 0.795 247 P CB 1.092 32.778 31.700 -0.023 0.000 1.006 248 E N 0.117 120.317 120.200 0.001 0.000 2.367 248 E HA 0.564 4.916 4.350 0.002 0.000 0.273 248 E C -0.794 175.667 176.600 -0.232 0.000 0.903 248 E CA -0.803 55.653 56.400 0.093 0.000 0.764 248 E CB 2.513 32.280 29.700 0.111 0.000 1.252 248 E HN 0.319 nan 8.360 nan 0.000 0.446 249 K N 0.723 120.991 120.400 -0.220 0.000 2.562 249 K HA 0.158 4.479 4.320 0.002 0.000 0.267 249 K C -0.606 175.928 176.600 -0.109 0.000 0.938 249 K CA -0.593 55.439 56.287 -0.425 0.000 0.840 249 K CB 1.651 33.476 32.500 -1.125 0.000 1.390 249 K HN 0.374 nan 8.250 nan 0.000 0.428 250 D N 0.339 120.683 120.400 -0.093 0.000 2.084 250 D HA -0.054 4.588 4.640 0.002 0.000 0.194 250 D C -0.043 176.289 176.300 0.053 0.000 0.990 250 D CA 1.430 55.432 54.000 0.003 0.000 0.826 250 D CB 0.236 41.024 40.800 -0.020 0.000 0.971 250 D HN 0.260 nan 8.370 nan 0.000 0.453 251 S N -0.714 114.969 115.700 -0.028 0.000 2.526 251 S HA 0.455 4.926 4.470 0.002 0.000 0.293 251 S C -1.144 173.425 174.600 -0.053 0.000 1.092 251 S CA -0.801 57.428 58.200 0.050 0.000 0.980 251 S CB 1.649 64.863 63.200 0.023 0.000 1.048 251 S HN 0.103 nan 8.310 nan 0.000 0.483 252 W N 1.787 123.086 121.300 -0.003 0.000 2.573 252 W HA 0.531 5.193 4.660 0.003 0.000 0.326 252 W C 0.738 177.256 176.519 -0.002 0.000 1.049 252 W CA -0.596 56.748 57.345 -0.003 0.000 1.220 252 W CB 1.205 30.665 29.460 -0.002 0.000 1.373 252 W HN 0.696 nan 8.180 nan 0.000 0.507 253 T N -1.800 112.864 114.554 0.184 0.000 2.897 253 T HA 0.306 4.657 4.350 0.002 0.000 0.278 253 T C 0.875 175.657 174.700 0.137 0.000 0.981 253 T CA -0.696 61.475 62.100 0.118 0.000 0.973 253 T CB 1.090 69.991 68.868 0.055 0.000 1.092 253 T HN 0.204 nan 8.240 nan 0.000 0.543 254 V N 1.749 121.716 119.914 0.088 0.000 2.332 254 V HA -0.202 3.920 4.120 0.002 0.000 0.248 254 V C 2.979 179.121 176.094 0.080 0.000 1.055 254 V CA 2.302 64.646 62.300 0.073 0.000 1.038 254 V CB -1.181 30.669 31.823 0.046 0.000 0.651 254 V HN 1.003 nan 8.190 nan 0.000 0.450 255 N N 0.343 119.085 118.700 0.069 0.000 2.084 255 N HA -0.207 4.535 4.740 0.002 0.000 0.190 255 N C 1.530 177.095 175.510 0.092 0.000 1.030 255 N CA 1.981 55.068 53.050 0.062 0.000 0.849 255 N CB -0.268 38.241 38.487 0.037 0.000 1.012 255 N HN 0.459 nan 8.380 nan 0.000 0.423 256 D N 1.034 121.507 120.400 0.120 0.000 2.116 256 D HA -0.142 4.500 4.640 0.002 0.000 0.193 256 D C 2.126 178.609 176.300 0.304 0.000 0.998 256 D CA 0.986 55.094 54.000 0.180 0.000 0.836 256 D CB -0.336 40.571 40.800 0.179 0.000 0.951 256 D HN 0.439 nan 8.370 nan 0.000 0.449 257 I N 0.754 121.501 120.570 0.294 0.000 2.163 257 I HA -0.267 3.904 4.170 0.002 0.000 0.240 257 I C 2.565 178.748 176.117 0.110 0.000 1.081 257 I CA 0.957 62.366 61.300 0.181 0.000 1.353 257 I CB -0.356 37.697 38.000 0.087 0.000 1.054 257 I HN -0.015 nan 8.210 nan 0.000 0.407 258 Q N 0.933 120.787 119.800 0.090 0.000 2.096 258 Q HA -0.281 4.060 4.340 0.002 0.000 0.208 258 Q C 2.272 178.314 176.000 0.069 0.000 0.993 258 Q CA 1.847 57.688 55.803 0.063 0.000 0.862 258 Q CB -0.215 28.553 28.738 0.051 0.000 0.915 258 Q HN 0.503 nan 8.270 nan 0.000 0.416 259 K N 0.247 120.697 120.400 0.083 0.000 1.984 259 K HA -0.160 4.161 4.320 0.002 0.000 0.209 259 K C 2.145 178.808 176.600 0.104 0.000 1.046 259 K CA 0.971 57.305 56.287 0.078 0.000 0.934 259 K CB -0.444 32.096 32.500 0.067 0.000 0.717 259 K HN 0.057 nan 8.250 nan 0.000 0.438 260 L N 1.693 123.003 121.223 0.146 0.000 1.997 260 L HA -0.280 4.062 4.340 0.002 0.000 0.227 260 L C 2.108 179.048 176.870 0.116 0.000 1.087 260 L CA 1.832 56.768 54.840 0.160 0.000 0.797 260 L CB -0.816 41.364 42.059 0.201 0.000 0.902 260 L HN -0.014 nan 8.230 nan 0.000 0.441 261 V N 0.221 120.181 119.914 0.077 0.000 2.332 261 V HA -0.243 3.878 4.120 0.002 0.000 0.248 261 V C 2.673 178.811 176.094 0.073 0.000 1.055 261 V CA 1.831 64.164 62.300 0.054 0.000 1.038 261 V CB -1.871 29.968 31.823 0.027 0.000 0.651 261 V HN 0.695 nan 8.190 nan 0.000 0.450 262 G N -0.004 108.842 108.800 0.076 0.000 2.440 262 G HA2 -0.271 3.691 3.960 0.002 0.000 0.218 262 G HA3 -0.271 3.691 3.960 0.002 0.000 0.218 262 G C 1.665 176.638 174.900 0.122 0.000 1.154 262 G CA 1.056 46.204 45.100 0.079 0.000 0.767 262 G HN 0.512 nan 8.290 nan 0.000 0.552 263 K N -0.099 120.396 120.400 0.159 0.000 2.057 263 K HA 0.120 4.442 4.320 0.002 0.000 0.206 263 K C 2.517 179.311 176.600 0.323 0.000 1.050 263 K CA 0.672 57.127 56.287 0.280 0.000 0.935 263 K CB -0.290 32.399 32.500 0.314 0.000 0.715 263 K HN 0.261 nan 8.250 nan 0.000 0.439 264 L N 1.311 122.675 121.223 0.233 0.000 2.083 264 L HA -0.221 4.120 4.340 0.002 0.000 0.209 264 L C 2.340 179.243 176.870 0.055 0.000 1.083 264 L CA 1.119 56.056 54.840 0.161 0.000 0.752 264 L CB -0.670 41.451 42.059 0.103 0.000 0.899 264 L HN 0.260 nan 8.230 nan 0.000 0.433 265 N N -0.172 118.565 118.700 0.062 0.000 2.036 265 N HA -0.295 4.446 4.740 0.002 0.000 0.195 265 N C 1.666 177.168 175.510 -0.013 0.000 1.037 265 N CA 1.874 54.935 53.050 0.019 0.000 0.855 265 N CB -0.417 38.098 38.487 0.045 0.000 1.033 265 N HN 0.351 nan 8.380 nan 0.000 0.423 266 W N 1.207 122.407 121.300 -0.166 0.000 2.332 266 W HA -0.063 4.599 4.660 0.003 0.000 0.321 266 W C 2.447 178.693 176.519 -0.455 0.000 1.219 266 W CA 2.683 59.871 57.345 -0.262 0.000 1.277 266 W CB -1.014 28.321 29.460 -0.208 0.000 1.161 266 W HN 0.216 nan 8.180 nan 0.000 0.476 267 A N 0.158 122.753 122.820 -0.375 0.000 2.009 267 A HA -0.339 3.982 4.320 0.002 0.000 0.222 267 A C 1.976 179.281 177.584 -0.466 0.000 1.175 267 A CA 2.849 54.458 52.037 -0.714 0.000 0.651 267 A CB -1.662 17.005 19.000 -0.556 0.000 0.815 267 A HN 0.482 nan 8.150 nan 0.000 0.459 268 S N -0.882 114.614 115.700 -0.340 0.000 2.595 268 S HA -0.113 4.358 4.470 0.002 0.000 0.235 268 S C 1.434 175.767 174.600 -0.445 0.000 0.974 268 S CA 1.073 59.106 58.200 -0.279 0.000 0.942 268 S CB -0.366 62.719 63.200 -0.192 0.000 0.766 268 S HN 0.738 nan 8.310 nan 0.000 0.536 269 Q N -0.139 119.215 119.800 -0.743 0.000 2.424 269 Q HA 0.325 4.666 4.340 0.002 0.000 0.204 269 Q C 1.485 176.862 176.000 -1.038 0.000 0.933 269 Q CA 0.651 55.822 55.803 -1.053 0.000 0.929 269 Q CB -0.015 27.669 28.738 -1.756 0.000 1.037 269 Q HN 0.663 nan 8.270 nan 0.000 0.511 270 I N -1.798 118.292 120.570 -0.801 0.000 3.718 270 I HA 0.018 4.189 4.170 0.002 0.000 0.297 270 I C -0.344 175.349 176.117 -0.706 0.000 1.220 270 I CA 0.240 61.116 61.300 -0.708 0.000 1.381 270 I CB 0.777 38.351 38.000 -0.709 0.000 1.238 270 I HN -0.019 nan 8.210 nan 0.000 0.448 271 Y N 0.896 121.025 120.300 -0.285 0.000 2.526 271 Y HA 0.340 4.892 4.550 0.002 0.000 0.328 271 Y C -2.110 173.671 175.900 -0.198 0.000 0.995 271 Y CA -2.141 55.842 58.100 -0.195 0.000 1.304 271 Y CB 0.645 39.028 38.460 -0.128 0.000 1.096 271 Y HN -0.139 nan 8.280 nan 0.000 0.499 272 P HA -0.093 nan 4.420 nan 0.000 0.223 272 P C 1.687 178.957 177.300 -0.051 0.000 1.151 272 P CA 1.392 64.439 63.100 -0.090 0.000 0.787 272 P CB 0.426 32.064 31.700 -0.104 0.000 0.788 273 G N -0.215 108.574 108.800 -0.019 0.000 2.479 273 G HA2 -0.157 3.805 3.960 0.002 0.000 0.220 273 G HA3 -0.157 3.805 3.960 0.002 0.000 0.220 273 G C 0.657 175.537 174.900 -0.033 0.000 1.115 273 G CA 0.060 45.144 45.100 -0.027 0.000 0.757 273 G HN 0.255 nan 8.290 nan 0.000 0.560 274 I N 0.898 121.452 120.570 -0.028 0.000 2.648 274 I HA 0.167 4.338 4.170 0.002 0.000 0.284 274 I C 0.038 176.131 176.117 -0.040 0.000 1.153 274 I CA 0.530 61.809 61.300 -0.034 0.000 1.426 274 I CB 0.775 38.762 38.000 -0.023 0.000 1.381 274 I HN 0.004 nan 8.210 nan 0.000 0.571 275 K N 5.398 125.776 120.400 -0.037 0.000 2.469 275 K HA 0.461 4.782 4.320 0.002 0.000 0.254 275 K C -0.283 176.296 176.600 -0.035 0.000 0.939 275 K CA -0.624 55.640 56.287 -0.038 0.000 0.812 275 K CB 2.876 35.353 32.500 -0.039 0.000 1.301 275 K HN 0.457 nan 8.250 nan 0.000 0.433 276 V N -0.989 118.905 119.914 -0.034 0.000 3.166 276 V HA 0.071 4.193 4.120 0.002 0.000 0.332 276 V C 1.533 177.605 176.094 -0.036 0.000 1.434 276 V CA -0.262 62.018 62.300 -0.034 0.000 1.121 276 V CB -0.331 31.481 31.823 -0.020 0.000 1.062 276 V HN 0.790 nan 8.190 nan 0.000 0.489 277 R N 0.350 120.828 120.500 -0.037 0.000 2.082 277 R HA -0.148 4.193 4.340 0.002 0.000 0.234 277 R C 1.875 178.153 176.300 -0.038 0.000 1.136 277 R CA 1.894 57.974 56.100 -0.034 0.000 0.935 277 R CB -0.818 29.462 30.300 -0.033 0.000 0.842 277 R HN 0.472 nan 8.270 nan 0.000 0.430 278 Q N 1.301 121.074 119.800 -0.045 0.000 2.030 278 Q HA -0.073 4.268 4.340 0.002 0.000 0.204 278 Q C 2.531 178.496 176.000 -0.058 0.000 0.986 278 Q CA 1.556 57.329 55.803 -0.050 0.000 0.843 278 Q CB -0.591 28.113 28.738 -0.058 0.000 0.904 278 Q HN 0.440 nan 8.270 nan 0.000 0.420 279 L N -0.004 121.176 121.223 -0.073 0.000 2.051 279 L HA -0.284 4.058 4.340 0.002 0.000 0.214 279 L C 2.710 179.548 176.870 -0.053 0.000 1.076 279 L CA 1.249 56.039 54.840 -0.084 0.000 0.758 279 L CB -0.700 41.302 42.059 -0.095 0.000 0.890 279 L HN 0.267 nan 8.230 nan 0.000 0.433 280 C N -0.263 119.015 119.300 -0.038 0.000 2.422 280 C HA -0.144 4.317 4.460 0.002 0.000 0.279 280 C C 2.776 177.754 174.990 -0.021 0.000 1.305 280 C CA 0.693 59.697 59.018 -0.024 0.000 1.757 280 C CB -0.738 26.991 27.740 -0.019 0.000 1.962 280 C HN 0.446 nan 8.230 nan 0.000 0.499 281 K N 0.634 121.018 120.400 -0.026 0.000 2.057 281 K HA -0.069 4.253 4.320 0.002 0.000 0.206 281 K C 1.780 178.367 176.600 -0.021 0.000 1.050 281 K CA 1.059 57.333 56.287 -0.022 0.000 0.935 281 K CB -0.347 32.138 32.500 -0.025 0.000 0.715 281 K HN 0.436 nan 8.250 nan 0.000 0.439 282 L N 0.816 122.022 121.223 -0.030 0.000 2.263 282 L HA -0.215 4.126 4.340 0.002 0.000 0.216 282 L C 1.911 178.773 176.870 -0.013 0.000 1.111 282 L CA 0.533 55.356 54.840 -0.027 0.000 0.773 282 L CB -0.170 41.861 42.059 -0.047 0.000 0.906 282 L HN 0.151 nan 8.230 nan 0.000 0.439 283 L N -0.986 120.231 121.223 -0.011 0.000 2.375 283 L HA 0.040 4.381 4.340 0.002 0.000 0.215 283 L C 1.271 178.141 176.870 0.001 0.000 1.108 283 L CA 0.648 55.488 54.840 -0.000 0.000 0.830 283 L CB -0.468 41.592 42.059 0.002 0.000 0.959 283 L HN 0.033 nan 8.230 nan 0.000 0.457 284 R N -0.067 120.431 120.500 -0.003 0.000 2.566 284 R HA 0.342 4.684 4.340 0.002 0.000 0.273 284 R C 0.544 176.845 176.300 0.001 0.000 0.981 284 R CA 1.327 57.426 56.100 -0.002 0.000 1.091 284 R CB -0.309 29.988 30.300 -0.005 0.000 0.924 284 R HN 0.402 nan 8.270 nan 0.000 0.411 285 G N 0.810 109.612 108.800 0.002 0.000 2.409 285 G HA2 -0.073 3.888 3.960 0.002 0.000 0.421 285 G HA3 -0.073 3.888 3.960 0.002 0.000 0.421 285 G C -0.584 174.320 174.900 0.006 0.000 1.259 285 G CA -0.297 44.805 45.100 0.004 0.000 1.011 285 G HN 0.924 nan 8.290 nan 0.000 0.497 286 T N -2.072 112.486 114.554 0.007 0.000 4.152 286 T HA 0.522 4.874 4.350 0.002 0.000 0.237 286 T C 0.140 174.846 174.700 0.009 0.000 0.971 286 T CA 0.512 62.617 62.100 0.008 0.000 1.328 286 T CB 0.247 69.118 68.868 0.007 0.000 0.912 286 T HN 1.110 nan 8.240 nan 0.000 0.587 287 K N 0.960 121.367 120.400 0.011 0.000 2.102 287 K HA 0.768 5.089 4.320 0.002 0.000 0.244 287 K C 0.528 177.136 176.600 0.014 0.000 1.021 287 K CA -0.405 55.889 56.287 0.012 0.000 0.913 287 K CB 0.427 32.935 32.500 0.014 0.000 1.062 287 K HN 0.327 nan 8.250 nan 0.000 0.485 288 A N 1.088 123.915 122.820 0.013 0.000 2.586 288 A HA -0.028 4.294 4.320 0.002 0.000 0.231 288 A C 1.132 178.727 177.584 0.017 0.000 1.055 288 A CA -0.326 51.719 52.037 0.013 0.000 0.756 288 A CB -0.121 18.886 19.000 0.011 0.000 0.988 288 A HN 0.702 nan 8.150 nan 0.000 0.509 289 L N 2.015 123.248 121.223 0.016 0.000 2.083 289 L HA -0.114 4.227 4.340 0.002 0.000 0.209 289 L C 2.682 179.566 176.870 0.022 0.000 1.083 289 L CA 2.856 57.708 54.840 0.020 0.000 0.752 289 L CB -0.592 41.476 42.059 0.016 0.000 0.899 289 L HN 0.920 nan 8.230 nan 0.000 0.433 290 T N -3.445 111.119 114.554 0.016 0.000 3.113 290 T HA -0.037 4.315 4.350 0.002 0.000 0.256 290 T C 0.844 175.556 174.700 0.020 0.000 1.131 290 T CA -0.255 61.854 62.100 0.015 0.000 1.074 290 T CB -0.434 68.438 68.868 0.007 0.000 0.944 290 T HN 0.357 nan 8.240 nan 0.000 0.516 291 E N 1.751 121.965 120.200 0.024 0.000 2.376 291 E HA 0.215 4.566 4.350 0.002 0.000 0.266 291 E C -0.556 176.069 176.600 0.041 0.000 1.009 291 E CA -0.417 55.999 56.400 0.027 0.000 0.902 291 E CB 0.634 30.349 29.700 0.024 0.000 0.972 291 E HN 0.075 nan 8.360 nan 0.000 0.439 292 V N 5.932 125.871 119.914 0.042 0.000 2.715 292 V HA 0.085 4.207 4.120 0.002 0.000 0.299 292 V C 0.402 176.536 176.094 0.066 0.000 1.054 292 V CA -0.013 62.324 62.300 0.062 0.000 1.077 292 V CB 0.837 32.691 31.823 0.051 0.000 0.972 292 V HN 0.574 nan 8.190 nan 0.000 0.484 293 I N 5.945 126.571 120.570 0.094 0.000 2.509 293 I HA 0.462 4.634 4.170 0.002 0.000 0.293 293 I C -2.357 173.803 176.117 0.073 0.000 1.020 293 I CA -2.319 59.023 61.300 0.069 0.000 1.088 293 I CB 2.184 40.217 38.000 0.056 0.000 1.267 293 I HN 0.468 nan 8.210 nan 0.000 0.430 294 P HA 0.381 nan 4.420 nan 0.000 0.292 294 P C -0.923 176.375 177.300 -0.004 0.000 1.287 294 P CA -0.480 62.639 63.100 0.032 0.000 0.800 294 P CB 1.398 33.112 31.700 0.022 0.000 0.945 295 L N 3.149 124.356 121.223 -0.026 0.000 2.305 295 L HA 0.243 4.584 4.340 0.002 0.000 0.281 295 L C 1.491 178.324 176.870 -0.062 0.000 1.085 295 L CA -0.458 54.331 54.840 -0.086 0.000 0.813 295 L CB 0.882 42.835 42.059 -0.176 0.000 1.157 295 L HN 0.466 nan 8.230 nan 0.000 0.436 296 T N -1.511 113.004 114.554 -0.065 0.000 2.926 296 T HA 0.046 4.397 4.350 0.002 0.000 0.307 296 T C 1.043 175.711 174.700 -0.054 0.000 1.059 296 T CA -0.713 61.358 62.100 -0.048 0.000 1.122 296 T CB 1.273 70.114 68.868 -0.045 0.000 0.972 296 T HN 0.523 nan 8.240 nan 0.000 0.545 297 E N 1.311 121.488 120.200 -0.038 0.000 2.209 297 E HA -0.147 4.205 4.350 0.002 0.000 0.196 297 E C 1.831 178.405 176.600 -0.043 0.000 0.993 297 E CA 1.243 57.621 56.400 -0.036 0.000 0.819 297 E CB -0.042 29.644 29.700 -0.024 0.000 0.745 297 E HN 0.761 nan 8.360 nan 0.000 0.477 298 E N 0.808 120.982 120.200 -0.044 0.000 2.007 298 E HA -0.137 4.215 4.350 0.002 0.000 0.194 298 E C 2.004 178.566 176.600 -0.063 0.000 0.999 298 E CA 1.455 57.827 56.400 -0.046 0.000 0.811 298 E CB -0.582 29.093 29.700 -0.042 0.000 0.762 298 E HN 0.255 nan 8.360 nan 0.000 0.450 299 A N 0.786 123.558 122.820 -0.079 0.000 1.917 299 A HA -0.309 4.012 4.320 0.002 0.000 0.219 299 A C 2.193 179.700 177.584 -0.127 0.000 1.182 299 A CA 2.112 54.082 52.037 -0.112 0.000 0.633 299 A CB -0.735 18.181 19.000 -0.140 0.000 0.819 299 A HN 0.261 nan 8.150 nan 0.000 0.448 300 E N -0.378 119.755 120.200 -0.111 0.000 2.049 300 E HA -0.225 4.126 4.350 0.002 0.000 0.198 300 E C 1.820 178.377 176.600 -0.071 0.000 1.007 300 E CA 1.708 58.050 56.400 -0.096 0.000 0.809 300 E CB -0.379 29.285 29.700 -0.061 0.000 0.749 300 E HN 0.526 nan 8.360 nan 0.000 0.450 301 L N 1.242 122.431 121.223 -0.056 0.000 1.961 301 L HA -0.153 4.188 4.340 0.002 0.000 0.210 301 L C 2.291 179.132 176.870 -0.049 0.000 1.072 301 L CA 2.660 57.474 54.840 -0.043 0.000 0.749 301 L CB -1.152 40.886 42.059 -0.035 0.000 0.889 301 L HN 0.348 nan 8.230 nan 0.000 0.432 302 E N -0.479 119.687 120.200 -0.056 0.000 2.236 302 E HA -0.312 4.040 4.350 0.002 0.000 0.205 302 E C 2.200 178.763 176.600 -0.061 0.000 1.028 302 E CA 2.086 58.452 56.400 -0.056 0.000 0.827 302 E CB -0.352 29.311 29.700 -0.063 0.000 0.735 302 E HN 0.673 nan 8.360 nan 0.000 0.470 303 L N -0.184 120.992 121.223 -0.079 0.000 2.072 303 L HA -0.077 4.264 4.340 0.002 0.000 0.205 303 L C 2.531 179.375 176.870 -0.044 0.000 1.079 303 L CA 1.150 55.942 54.840 -0.080 0.000 0.752 303 L CB -0.318 41.660 42.059 -0.134 0.000 0.906 303 L HN 0.228 nan 8.230 nan 0.000 0.436 304 A N -0.612 122.185 122.820 -0.038 0.000 1.902 304 A HA -0.243 4.079 4.320 0.002 0.000 0.217 304 A C 2.068 179.637 177.584 -0.025 0.000 1.181 304 A CA 1.633 53.657 52.037 -0.022 0.000 0.623 304 A CB -0.545 18.444 19.000 -0.018 0.000 0.818 304 A HN 0.489 nan 8.150 nan 0.000 0.443 305 E N -0.298 119.883 120.200 -0.032 0.000 2.265 305 E HA -0.160 4.192 4.350 0.002 0.000 0.196 305 E C 1.193 177.767 176.600 -0.044 0.000 0.996 305 E CA 0.890 57.269 56.400 -0.035 0.000 0.832 305 E CB -0.089 29.590 29.700 -0.035 0.000 0.756 305 E HN 0.566 nan 8.360 nan 0.000 0.491 306 N N 0.161 118.837 118.700 -0.041 0.000 2.402 306 N HA 0.011 4.752 4.740 0.002 0.000 0.174 306 N C 1.522 177.003 175.510 -0.049 0.000 1.027 306 N CA 0.330 53.352 53.050 -0.046 0.000 0.891 306 N CB 0.021 38.494 38.487 -0.022 0.000 1.016 306 N HN 0.093 nan 8.380 nan 0.000 0.439 307 R N 0.939 121.422 120.500 -0.028 0.000 2.152 307 R HA -0.010 4.331 4.340 0.002 0.000 0.232 307 R C 1.478 177.756 176.300 -0.036 0.000 1.117 307 R CA 0.774 56.863 56.100 -0.019 0.000 0.981 307 R CB 0.125 30.424 30.300 -0.001 0.000 0.870 307 R HN 0.207 nan 8.270 nan 0.000 0.451 308 E N 0.839 121.013 120.200 -0.044 0.000 2.033 308 E HA -0.078 4.273 4.350 0.002 0.000 0.189 308 E C 2.097 178.648 176.600 -0.081 0.000 0.979 308 E CA 0.887 57.261 56.400 -0.044 0.000 0.802 308 E CB -0.103 29.578 29.700 -0.031 0.000 0.763 308 E HN 0.283 nan 8.360 nan 0.000 0.449 309 I N 1.268 121.762 120.570 -0.127 0.000 2.151 309 I HA -0.299 3.872 4.170 0.002 0.000 0.243 309 I C 2.405 178.274 176.117 -0.413 0.000 1.080 309 I CA 1.105 62.265 61.300 -0.234 0.000 1.339 309 I CB -0.357 37.487 38.000 -0.261 0.000 1.039 309 I HN 0.045 nan 8.210 nan 0.000 0.409 310 L N 0.385 121.385 121.223 -0.371 0.000 2.456 310 L HA -0.160 4.182 4.340 0.002 0.000 0.224 310 L C 2.260 179.061 176.870 -0.115 0.000 1.148 310 L CA 0.864 55.512 54.840 -0.320 0.000 0.825 310 L CB -0.555 41.445 42.059 -0.098 0.000 0.937 310 L HN 0.211 nan 8.230 nan 0.000 0.450 311 K N 0.230 120.585 120.400 -0.076 0.000 2.442 311 K HA -0.039 4.282 4.320 0.002 0.000 0.198 311 K C -0.049 176.575 176.600 0.040 0.000 1.044 311 K CA 0.767 57.051 56.287 -0.005 0.000 0.948 311 K CB 0.195 32.695 32.500 0.000 0.000 0.762 311 K HN 0.423 nan 8.250 nan 0.000 0.472 312 E N -0.473 119.760 120.200 0.055 0.000 2.390 312 E HA 0.250 4.601 4.350 0.002 0.000 0.277 312 E C -2.772 173.986 176.600 0.263 0.000 0.939 312 E CA -2.263 54.223 56.400 0.143 0.000 0.769 312 E CB 1.991 31.783 29.700 0.153 0.000 1.251 312 E HN -0.180 nan 8.360 nan 0.000 0.450 313 P HA -0.041 nan 4.420 nan 0.000 0.266 313 P C -0.433 177.052 177.300 0.308 0.000 1.195 313 P CA -0.146 63.124 63.100 0.283 0.000 0.768 313 P CB 0.472 32.282 31.700 0.183 0.000 0.838 314 V N 4.603 124.632 119.914 0.192 0.000 2.872 314 V HA -0.050 4.072 4.120 0.002 0.000 0.307 314 V C 0.710 176.890 176.094 0.142 0.000 1.072 314 V CA 0.326 62.658 62.300 0.053 0.000 1.148 314 V CB -0.244 31.399 31.823 -0.299 0.000 0.954 314 V HN 0.523 nan 8.190 nan 0.000 0.490 315 H N 3.698 122.765 119.070 -0.004 0.000 2.598 315 H HA 0.305 4.862 4.556 0.002 0.000 0.371 315 H C 1.295 176.563 175.328 -0.100 0.000 1.468 315 H CA -0.227 55.802 56.048 -0.031 0.000 1.454 315 H CB 0.225 29.995 29.762 0.013 0.000 1.579 315 H HN 1.051 nan 8.280 nan 0.000 0.611 316 G N 0.162 108.973 108.800 0.020 0.000 2.422 316 G HA2 -0.249 3.712 3.960 0.002 0.000 0.301 316 G HA3 -0.249 3.712 3.960 0.002 0.000 0.301 316 G C -0.323 174.414 174.900 -0.271 0.000 0.981 316 G CA 0.558 45.612 45.100 -0.077 0.000 0.994 316 G HN 0.323 nan 8.290 nan 0.000 0.514 317 V N 0.866 120.466 119.914 -0.524 0.000 2.293 317 V HA 0.556 4.677 4.120 0.002 0.000 0.275 317 V C -0.485 175.276 176.094 -0.554 0.000 1.021 317 V CA -0.883 61.203 62.300 -0.356 0.000 0.815 317 V CB 0.516 32.246 31.823 -0.154 0.000 1.025 317 V HN 0.295 nan 8.190 nan 0.000 0.448 318 Y N 2.952 123.311 120.300 0.099 0.000 2.425 318 Y HA 0.466 5.017 4.550 0.003 0.000 0.344 318 Y C -0.232 175.757 175.900 0.150 0.000 0.969 318 Y CA -1.464 56.717 58.100 0.135 0.000 1.052 318 Y CB 1.559 40.076 38.460 0.094 0.000 1.215 318 Y HN 0.659 nan 8.280 nan 0.000 0.451 319 Y N 3.438 123.880 120.300 0.236 0.000 2.496 319 Y HA 0.172 4.724 4.550 0.002 0.000 0.334 319 Y C -0.094 175.862 175.900 0.093 0.000 1.080 319 Y CA -0.253 57.919 58.100 0.120 0.000 1.355 319 Y CB 0.457 39.036 38.460 0.199 0.000 1.193 319 Y HN 0.587 nan 8.280 nan 0.000 0.523 320 D N 8.618 128.673 120.400 -0.574 0.000 2.313 320 D HA 0.210 4.852 4.640 0.002 0.000 0.239 320 D C -2.082 173.645 176.300 -0.954 0.000 1.142 320 D CA -2.252 51.431 54.000 -0.527 0.000 0.847 320 D CB 2.033 42.664 40.800 -0.282 0.000 1.082 320 D HN 0.412 nan 8.370 nan 0.000 0.480 321 P HA -0.106 nan 4.420 nan 0.000 0.220 321 P C 1.170 178.350 177.300 -0.200 0.000 1.148 321 P CA 0.884 63.764 63.100 -0.367 0.000 0.803 321 P CB 0.221 31.926 31.700 0.009 0.000 0.782 322 S N -2.287 113.304 115.700 -0.182 0.000 2.603 322 S HA 0.086 4.557 4.470 0.002 0.000 0.220 322 S C 0.722 175.250 174.600 -0.121 0.000 0.967 322 S CA 0.100 58.235 58.200 -0.108 0.000 0.920 322 S CB -0.608 62.542 63.200 -0.083 0.000 0.773 322 S HN 0.047 nan 8.310 nan 0.000 0.529 323 K N 1.545 121.828 120.400 -0.195 0.000 2.156 323 K HA 0.356 4.677 4.320 0.002 0.000 0.250 323 K C -0.915 175.587 176.600 -0.163 0.000 0.955 323 K CA -0.825 55.360 56.287 -0.171 0.000 0.855 323 K CB 0.781 33.166 32.500 -0.193 0.000 1.101 323 K HN 0.229 nan 8.250 nan 0.000 0.434 324 D N 1.635 121.959 120.400 -0.127 0.000 2.399 324 D HA 0.019 4.660 4.640 0.002 0.000 0.241 324 D C -0.416 175.775 176.300 -0.181 0.000 1.133 324 D CA 0.020 53.945 54.000 -0.126 0.000 0.890 324 D CB 0.857 41.590 40.800 -0.112 0.000 1.201 324 D HN 0.027 nan 8.370 nan 0.000 0.432 325 L N 2.812 123.915 121.223 -0.201 0.000 2.295 325 L HA 0.423 4.765 4.340 0.002 0.000 0.285 325 L C -0.450 176.173 176.870 -0.412 0.000 1.035 325 L CA -0.340 54.318 54.840 -0.305 0.000 0.806 325 L CB 1.033 42.920 42.059 -0.287 0.000 1.214 325 L HN 0.273 nan 8.230 nan 0.000 0.426 326 I N 3.667 123.882 120.570 -0.591 0.000 2.646 326 I HA 0.712 4.883 4.170 0.002 0.000 0.299 326 I C -0.480 175.103 176.117 -0.890 0.000 1.036 326 I CA -0.877 59.966 61.300 -0.762 0.000 1.074 326 I CB 2.058 39.501 38.000 -0.928 0.000 1.258 326 I HN 0.692 nan 8.210 nan 0.000 0.430 327 A N 4.868 127.199 122.820 -0.816 0.000 2.357 327 A HA 0.563 4.884 4.320 0.002 0.000 0.295 327 A C -0.839 176.481 177.584 -0.439 0.000 1.121 327 A CA -0.473 51.132 52.037 -0.718 0.000 0.742 327 A CB 1.260 19.538 19.000 -1.203 0.000 1.181 327 A HN 0.774 nan 8.150 nan 0.000 0.454 328 E N 2.148 122.269 120.200 -0.131 0.000 2.235 328 E HA 0.783 5.135 4.350 0.002 0.000 0.265 328 E C -1.257 175.437 176.600 0.157 0.000 0.940 328 E CA -0.581 55.854 56.400 0.058 0.000 0.819 328 E CB 1.356 31.162 29.700 0.176 0.000 1.206 328 E HN 0.642 nan 8.360 nan 0.000 0.409 329 I N 1.990 122.674 120.570 0.189 0.000 2.769 329 I HA 0.266 4.437 4.170 0.002 0.000 0.298 329 I C -1.205 175.055 176.117 0.238 0.000 1.128 329 I CA -0.910 60.542 61.300 0.252 0.000 1.031 329 I CB 2.232 40.400 38.000 0.279 0.000 1.235 329 I HN 0.416 nan 8.210 nan 0.000 0.423 330 Q N 3.611 123.561 119.800 0.251 0.000 2.372 330 Q HA 0.380 4.721 4.340 0.002 0.000 0.273 330 Q C -0.833 175.235 176.000 0.114 0.000 1.078 330 Q CA -0.855 55.050 55.803 0.170 0.000 0.806 330 Q CB 2.525 31.346 28.738 0.138 0.000 1.332 330 Q HN 0.357 nan 8.270 nan 0.000 0.435 331 K N 2.505 122.857 120.400 -0.079 0.000 2.231 331 K HA 0.107 4.428 4.320 0.002 0.000 0.275 331 K C 0.110 176.471 176.600 -0.399 0.000 1.105 331 K CA -0.114 55.840 56.287 -0.555 0.000 0.931 331 K CB 0.562 32.620 32.500 -0.737 0.000 1.296 331 K HN 0.556 nan 8.250 nan 0.000 0.446 332 Q N 2.073 121.672 119.800 -0.335 0.000 2.170 332 Q HA -0.026 4.315 4.340 0.002 0.000 0.203 332 Q C 0.770 176.639 176.000 -0.217 0.000 0.976 332 Q CA 1.227 56.914 55.803 -0.193 0.000 0.858 332 Q CB -0.084 28.595 28.738 -0.099 0.000 0.907 332 Q HN 0.974 nan 8.270 nan 0.000 0.433 333 G N -0.000 108.599 108.800 -0.334 0.000 2.619 333 G HA2 -0.137 3.824 3.960 0.002 0.000 0.686 333 G HA3 -0.137 3.824 3.960 0.002 0.000 0.686 333 G C -0.562 174.253 174.900 -0.142 0.000 1.256 333 G CA -0.291 44.671 45.100 -0.229 0.000 0.826 333 G HN 0.081 nan 8.290 nan 0.000 0.619 334 Q N -1.870 117.885 119.800 -0.076 0.000 2.489 334 Q HA -0.196 4.146 4.340 0.002 0.000 0.259 334 Q C 1.759 177.775 176.000 0.027 0.000 0.934 334 Q CA 2.897 58.689 55.803 -0.018 0.000 1.131 334 Q CB -1.903 26.823 28.738 -0.019 0.000 1.472 334 Q HN 3.039 nan 8.270 nan 0.000 0.560 335 G N -0.825 108.003 108.800 0.047 0.000 2.157 335 G HA2 -0.301 3.660 3.960 0.002 0.000 0.248 335 G HA3 -0.301 3.660 3.960 0.002 0.000 0.248 335 G C -0.047 175.019 174.900 0.276 0.000 0.979 335 G CA 0.581 45.813 45.100 0.220 0.000 0.650 335 G HN 0.268 nan 8.290 nan 0.000 0.529 336 Q N -1.071 118.735 119.800 0.010 0.000 2.230 336 Q HA 0.711 5.052 4.340 0.002 0.000 0.253 336 Q C -0.736 175.167 176.000 -0.162 0.000 0.919 336 Q CA -0.149 55.691 55.803 0.062 0.000 0.908 336 Q CB 0.859 29.600 28.738 0.006 0.000 1.245 336 Q HN 0.412 nan 8.270 nan 0.000 0.437 337 W N 1.060 122.478 121.300 0.198 0.000 2.835 337 W HA 0.335 4.997 4.660 0.002 0.000 0.326 337 W C -0.618 176.043 176.519 0.236 0.000 1.024 337 W CA -0.788 56.679 57.345 0.203 0.000 1.267 337 W CB 0.694 30.282 29.460 0.213 0.000 1.267 337 W HN 0.465 nan 8.180 nan 0.000 0.412 338 T N 0.011 114.764 114.554 0.332 0.000 2.913 338 T HA 0.740 5.092 4.350 0.002 0.000 0.287 338 T C -0.727 174.143 174.700 0.283 0.000 1.008 338 T CA -0.323 61.925 62.100 0.246 0.000 1.067 338 T CB 1.451 70.389 68.868 0.116 0.000 0.996 338 T HN 0.367 nan 8.240 nan 0.000 0.513 339 Y N -0.923 119.395 120.300 0.030 0.000 2.615 339 Y HA 0.801 5.352 4.550 0.002 0.000 0.341 339 Y C -1.312 174.522 175.900 -0.109 0.000 1.089 339 Y CA -1.605 56.491 58.100 -0.006 0.000 1.049 339 Y CB 1.437 39.923 38.460 0.044 0.000 1.296 339 Y HN 0.585 nan 8.280 nan 0.000 0.470 340 Q N 1.698 121.491 119.800 -0.013 0.000 2.345 340 Q HA 0.672 5.013 4.340 0.002 0.000 0.275 340 Q C -1.673 174.352 176.000 0.042 0.000 1.063 340 Q CA -0.543 55.213 55.803 -0.078 0.000 0.819 340 Q CB 3.297 31.994 28.738 -0.069 0.000 1.356 340 Q HN 0.755 nan 8.270 nan 0.000 0.418 341 I N 3.329 123.906 120.570 0.011 0.000 2.382 341 I HA 0.573 4.745 4.170 0.002 0.000 0.286 341 I C -1.114 174.938 176.117 -0.109 0.000 1.002 341 I CA -0.920 60.285 61.300 -0.158 0.000 1.135 341 I CB 0.601 38.515 38.000 -0.144 0.000 1.288 341 I HN 0.656 nan 8.210 nan 0.000 0.448 342 Y N 3.222 123.392 120.300 -0.217 0.000 2.728 342 Y HA 0.539 5.091 4.550 0.002 0.000 0.330 342 Y C -0.216 175.558 175.900 -0.210 0.000 1.234 342 Y CA -0.913 57.074 58.100 -0.190 0.000 1.070 342 Y CB 1.152 39.522 38.460 -0.149 0.000 1.300 342 Y HN 0.408 nan 8.280 nan 0.000 0.467 343 Q N -0.619 119.231 119.800 0.083 0.000 2.254 343 Q HA 0.288 4.630 4.340 0.002 0.000 0.259 343 Q C -0.823 175.239 176.000 0.104 0.000 0.815 343 Q CA 0.054 55.843 55.803 -0.022 0.000 0.961 343 Q CB 1.515 30.183 28.738 -0.117 0.000 1.140 343 Q HN 0.569 nan 8.270 nan 0.000 0.502 344 E N 1.096 121.387 120.200 0.152 0.000 2.272 344 E HA 0.352 4.704 4.350 0.002 0.000 0.269 344 E C -2.719 173.806 176.600 -0.124 0.000 0.877 344 E CA -2.334 54.084 56.400 0.030 0.000 0.755 344 E CB 1.910 31.604 29.700 -0.010 0.000 1.192 344 E HN -0.150 nan 8.360 nan 0.000 0.422 345 P HA -0.043 nan 4.420 nan 0.000 0.260 345 P C -0.394 176.666 177.300 -0.400 0.000 1.172 345 P CA 0.643 63.399 63.100 -0.573 0.000 0.760 345 P CB -0.152 31.327 31.700 -0.368 0.000 0.773 346 F N 0.631 120.334 119.950 -0.412 0.000 2.914 346 F HA -0.257 4.271 4.527 0.002 0.000 0.304 346 F C 0.577 176.226 175.800 -0.251 0.000 0.712 346 F CA 0.807 58.604 58.000 -0.338 0.000 1.211 346 F CB -1.835 36.924 39.000 -0.401 0.000 1.515 346 F HN 0.334 nan 8.300 nan 0.000 0.350 347 K N 1.160 121.507 120.400 -0.087 0.000 2.606 347 K HA 0.257 4.578 4.320 0.002 0.000 0.196 347 K C -0.322 176.289 176.600 0.018 0.000 1.048 347 K CA -0.510 55.755 56.287 -0.037 0.000 1.017 347 K CB 0.416 32.896 32.500 -0.033 0.000 1.413 347 K HN 0.010 nan 8.250 nan 0.000 0.568 348 N N 2.517 121.243 118.700 0.044 0.000 2.475 348 N HA 0.027 4.768 4.740 0.002 0.000 0.267 348 N C 0.824 176.390 175.510 0.093 0.000 1.169 348 N CA 0.144 53.252 53.050 0.097 0.000 0.947 348 N CB 1.017 39.567 38.487 0.105 0.000 1.061 348 N HN 0.375 nan 8.380 nan 0.000 0.466 349 L N 1.309 122.590 121.223 0.098 0.000 2.418 349 L HA 0.085 4.427 4.340 0.002 0.000 0.218 349 L C 0.857 177.869 176.870 0.235 0.000 1.125 349 L CA 0.703 55.642 54.840 0.165 0.000 0.835 349 L CB 0.023 42.126 42.059 0.073 0.000 0.953 349 L HN 0.568 nan 8.230 nan 0.000 0.454 350 K N -0.615 119.874 120.400 0.149 0.000 2.653 350 K HA 0.259 4.581 4.320 0.002 0.000 0.274 350 K C -1.272 175.315 176.600 -0.021 0.000 0.974 350 K CA -0.429 55.926 56.287 0.113 0.000 0.868 350 K CB 1.349 33.980 32.500 0.217 0.000 1.408 350 K HN -0.102 nan 8.250 nan 0.000 0.397 351 T N -0.463 114.012 114.554 -0.132 0.000 2.896 351 T HA 0.925 5.276 4.350 0.002 0.000 0.297 351 T C -0.091 174.274 174.700 -0.558 0.000 1.108 351 T CA -0.260 61.621 62.100 -0.364 0.000 1.004 351 T CB 1.954 70.701 68.868 -0.202 0.000 1.159 351 T HN 0.867 nan 8.240 nan 0.000 0.499 352 G N 0.256 108.448 108.800 -1.013 0.000 2.548 352 G HA2 0.619 4.580 3.960 0.002 0.000 0.301 352 G HA3 0.619 4.580 3.960 0.002 0.000 0.301 352 G C -2.041 172.606 174.900 -0.422 0.000 1.349 352 G CA -0.965 43.682 45.100 -0.754 0.000 0.792 352 G HN 0.855 nan 8.290 nan 0.000 0.481 353 K N -1.445 119.023 120.400 0.112 0.000 2.466 353 K HA 0.734 5.056 4.320 0.002 0.000 0.260 353 K C -2.155 174.736 176.600 0.484 0.000 1.011 353 K CA -1.051 55.413 56.287 0.295 0.000 0.871 353 K CB 2.594 35.193 32.500 0.165 0.000 1.404 353 K HN 0.686 nan 8.250 nan 0.000 0.450 354 Y N 0.383 120.865 120.300 0.303 0.000 2.442 354 Y HA 0.577 5.129 4.550 0.002 0.000 0.330 354 Y C -1.880 174.175 175.900 0.257 0.000 1.100 354 Y CA -0.603 57.640 58.100 0.239 0.000 1.034 354 Y CB 1.828 40.395 38.460 0.178 0.000 1.285 354 Y HN 0.665 nan 8.280 nan 0.000 0.440 355 A N 6.504 129.165 122.820 -0.266 0.000 2.324 355 A HA 0.660 4.981 4.320 0.002 0.000 0.330 355 A C -0.551 176.809 177.584 -0.374 0.000 1.165 355 A CA -0.933 51.029 52.037 -0.125 0.000 0.813 355 A CB 0.693 19.646 19.000 -0.078 0.000 1.197 355 A HN 0.943 nan 8.150 nan 0.000 0.484 356 R N 1.909 122.422 120.500 0.022 0.000 2.817 356 R HA 0.256 4.598 4.340 0.002 0.000 0.264 356 R C -0.583 175.682 176.300 -0.059 0.000 1.009 356 R CA 0.232 56.377 56.100 0.075 0.000 1.133 356 R CB 0.183 30.596 30.300 0.187 0.000 1.013 356 R HN 0.632 nan 8.270 nan 0.000 0.453 357 M N 2.414 122.007 119.600 -0.012 0.000 2.188 357 M HA 0.208 4.689 4.480 0.002 0.000 0.357 357 M C 0.389 176.659 176.300 -0.052 0.000 1.204 357 M CA -0.587 54.691 55.300 -0.036 0.000 1.095 357 M CB 1.449 34.053 32.600 0.007 0.000 1.604 357 M HN 0.626 nan 8.290 nan 0.000 0.464 358 R N 2.329 122.791 120.500 -0.064 0.000 2.584 358 R HA -0.030 4.311 4.340 0.002 0.000 0.315 358 R C 0.418 176.629 176.300 -0.148 0.000 0.863 358 R CA 1.486 57.529 56.100 -0.095 0.000 1.139 358 R CB -0.304 29.955 30.300 -0.069 0.000 0.880 358 R HN 1.021 nan 8.270 nan 0.000 0.413 359 G N 2.345 110.971 108.800 -0.289 0.000 2.356 359 G HA2 -0.046 3.915 3.960 0.002 0.000 0.233 359 G HA3 -0.046 3.915 3.960 0.002 0.000 0.233 359 G C 0.097 174.841 174.900 -0.261 0.000 1.105 359 G CA -0.121 44.757 45.100 -0.370 0.000 0.861 359 G HN 0.996 nan 8.290 nan 0.000 0.493 360 A N -0.378 122.291 122.820 -0.252 0.000 2.654 360 A HA 0.427 4.748 4.320 0.002 0.000 0.203 360 A C 1.298 178.961 177.584 0.132 0.000 1.306 360 A CA 1.095 53.111 52.037 -0.034 0.000 1.041 360 A CB -0.794 18.190 19.000 -0.026 0.000 1.217 360 A HN 1.465 nan 8.150 nan 0.000 0.510 361 H N 0.271 119.351 119.070 0.017 0.000 2.526 361 H HA -0.174 4.385 4.556 0.004 0.000 0.294 361 H C 0.993 176.334 175.328 0.022 0.000 1.118 361 H CA 1.438 57.501 56.048 0.025 0.000 1.178 361 H CB -0.502 29.268 29.762 0.014 0.000 1.344 361 H HN 0.498 nan 8.280 nan 0.000 0.542 362 T N -2.717 111.964 114.554 0.211 0.000 3.460 362 T HA 0.128 4.479 4.350 0.002 0.000 0.304 362 T C -0.152 174.568 174.700 0.033 0.000 0.991 362 T CA -0.748 61.379 62.100 0.044 0.000 0.975 362 T CB 0.061 68.877 68.868 -0.087 0.000 1.196 362 T HN 0.208 nan 8.240 nan 0.000 0.490 363 N N 1.194 119.925 118.700 0.051 0.000 2.648 363 N HA 0.248 4.989 4.740 0.002 0.000 0.261 363 N C -0.271 175.245 175.510 0.010 0.000 1.138 363 N CA -0.253 52.778 53.050 -0.033 0.000 0.804 363 N CB 1.649 40.060 38.487 -0.127 0.000 1.237 363 N HN -0.024 nan 8.380 nan 0.000 0.532 364 D N 1.356 121.815 120.400 0.100 0.000 2.106 364 D HA -0.154 4.487 4.640 0.002 0.000 0.191 364 D C 1.879 178.254 176.300 0.125 0.000 0.997 364 D CA 1.291 55.453 54.000 0.270 0.000 0.834 364 D CB 0.249 41.245 40.800 0.325 0.000 0.956 364 D HN 0.305 nan 8.370 nan 0.000 0.448 365 V N 0.559 120.492 119.914 0.031 0.000 2.324 365 V HA -0.296 3.825 4.120 0.002 0.000 0.250 365 V C 2.392 178.330 176.094 -0.259 0.000 1.060 365 V CA 1.872 64.159 62.300 -0.022 0.000 1.042 365 V CB -0.450 31.384 31.823 0.018 0.000 0.650 365 V HN 0.186 nan 8.190 nan 0.000 0.450 366 K N -0.207 119.876 120.400 -0.528 0.000 2.009 366 K HA -0.258 4.064 4.320 0.002 0.000 0.210 366 K C 2.303 178.730 176.600 -0.288 0.000 1.049 366 K CA 1.902 57.789 56.287 -0.667 0.000 0.929 366 K CB -0.187 31.948 32.500 -0.607 0.000 0.714 366 K HN 0.559 nan 8.250 nan 0.000 0.440 367 Q N 0.399 120.072 119.800 -0.212 0.000 2.096 367 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 367 Q C 2.224 177.866 176.000 -0.596 0.000 0.982 367 Q CA 1.637 57.300 55.803 -0.232 0.000 0.850 367 Q CB -0.164 28.513 28.738 -0.101 0.000 0.901 367 Q HN 0.324 nan 8.270 nan 0.000 0.422 368 L N 0.534 121.349 121.223 -0.680 0.000 1.994 368 L HA -0.222 4.119 4.340 0.002 0.000 0.208 368 L C 2.747 179.486 176.870 -0.219 0.000 1.071 368 L CA 1.871 56.317 54.840 -0.657 0.000 0.745 368 L CB -0.613 41.247 42.059 -0.331 0.000 0.892 368 L HN 0.468 nan 8.230 nan 0.000 0.431 369 T N -3.549 111.079 114.554 0.124 0.000 2.746 369 T HA -0.280 4.071 4.350 0.002 0.000 0.267 369 T C 1.641 176.379 174.700 0.064 0.000 1.039 369 T CA 1.604 63.925 62.100 0.368 0.000 1.142 369 T CB -0.407 68.688 68.868 0.377 0.000 0.866 369 T HN 0.374 nan 8.240 nan 0.000 0.444 370 E N 1.097 121.243 120.200 -0.091 0.000 2.070 370 E HA -0.107 4.244 4.350 0.002 0.000 0.197 370 E C 2.512 178.897 176.600 -0.358 0.000 1.004 370 E CA 1.272 57.603 56.400 -0.116 0.000 0.805 370 E CB -0.450 29.244 29.700 -0.009 0.000 0.744 370 E HN 0.713 nan 8.360 nan 0.000 0.451 371 A N 0.223 122.544 122.820 -0.831 0.000 1.855 371 A HA -0.147 4.175 4.320 0.002 0.000 0.215 371 A C 2.428 179.690 177.584 -0.538 0.000 1.191 371 A CA 1.376 52.684 52.037 -1.214 0.000 0.613 371 A CB -0.866 17.363 19.000 -1.286 0.000 0.829 371 A HN 0.175 nan 8.150 nan 0.000 0.442 372 V N 0.392 120.069 119.914 -0.394 0.000 2.250 372 V HA -0.435 3.686 4.120 0.002 0.000 0.253 372 V C 2.727 178.767 176.094 -0.089 0.000 1.065 372 V CA 2.603 64.690 62.300 -0.355 0.000 1.039 372 V CB -1.114 30.508 31.823 -0.335 0.000 0.647 372 V HN 0.667 nan 8.190 nan 0.000 0.446 373 Q N -0.628 119.180 119.800 0.015 0.000 2.112 373 Q HA -0.315 4.027 4.340 0.002 0.000 0.206 373 Q C 2.404 178.525 176.000 0.202 0.000 0.987 373 Q CA 2.144 58.041 55.803 0.157 0.000 0.858 373 Q CB -0.288 28.352 28.738 -0.163 0.000 0.905 373 Q HN 0.627 nan 8.270 nan 0.000 0.420 374 K N 0.846 121.268 120.400 0.036 0.000 2.057 374 K HA -0.122 4.199 4.320 0.002 0.000 0.206 374 K C 1.949 178.521 176.600 -0.047 0.000 1.050 374 K CA 1.033 57.330 56.287 0.016 0.000 0.935 374 K CB -0.018 32.515 32.500 0.054 0.000 0.715 374 K HN 0.160 nan 8.250 nan 0.000 0.439 375 I N 0.637 121.139 120.570 -0.114 0.000 2.493 375 I HA -0.201 3.970 4.170 0.002 0.000 0.254 375 I C 1.868 178.013 176.117 0.047 0.000 1.160 375 I CA 1.073 62.296 61.300 -0.129 0.000 1.445 375 I CB -0.432 37.508 38.000 -0.099 0.000 1.086 375 I HN 0.177 nan 8.210 nan 0.000 0.433 376 T N 0.115 114.740 114.554 0.118 0.000 2.812 376 T HA -0.135 4.216 4.350 0.002 0.000 0.264 376 T C 2.070 176.640 174.700 -0.217 0.000 1.042 376 T CA 1.974 64.054 62.100 -0.033 0.000 1.140 376 T CB -0.495 68.272 68.868 -0.170 0.000 0.870 376 T HN 0.555 nan 8.240 nan 0.000 0.445 377 T N 1.200 115.700 114.554 -0.091 0.000 2.867 377 T HA -0.059 4.293 4.350 0.002 0.000 0.268 377 T C 1.739 176.466 174.700 0.045 0.000 1.057 377 T CA 1.035 63.108 62.100 -0.045 0.000 1.136 377 T CB -0.333 68.544 68.868 0.015 0.000 0.874 377 T HN 0.467 nan 8.240 nan 0.000 0.466 378 E N 1.130 121.387 120.200 0.094 0.000 2.072 378 E HA -0.073 4.278 4.350 0.002 0.000 0.190 378 E C 2.504 179.197 176.600 0.155 0.000 0.982 378 E CA 1.110 57.638 56.400 0.212 0.000 0.803 378 E CB -0.276 29.295 29.700 -0.214 0.000 0.755 378 E HN 0.571 nan 8.360 nan 0.000 0.453 379 S N 0.918 116.692 115.700 0.124 0.000 2.368 379 S HA -0.148 4.324 4.470 0.002 0.000 0.225 379 S C 2.045 176.716 174.600 0.117 0.000 1.030 379 S CA 0.891 59.247 58.200 0.259 0.000 0.999 379 S CB -0.204 63.035 63.200 0.065 0.000 0.844 379 S HN 0.174 nan 8.310 nan 0.000 0.459 380 I N 0.859 121.370 120.570 -0.099 0.000 2.252 380 I HA -0.107 4.065 4.170 0.002 0.000 0.245 380 I C 2.362 178.493 176.117 0.024 0.000 1.102 380 I CA 0.903 62.075 61.300 -0.213 0.000 1.385 380 I CB -0.464 37.241 38.000 -0.492 0.000 1.064 380 I HN 0.204 nan 8.210 nan 0.000 0.414 381 V N 1.337 121.291 119.914 0.068 0.000 2.295 381 V HA -0.284 3.838 4.120 0.002 0.000 0.246 381 V C 2.270 178.399 176.094 0.058 0.000 1.049 381 V CA 1.984 64.359 62.300 0.124 0.000 1.024 381 V CB -0.319 31.575 31.823 0.118 0.000 0.648 381 V HN 0.312 nan 8.190 nan 0.000 0.447 382 I N -1.701 118.791 120.570 -0.130 0.000 2.193 382 I HA -0.174 3.997 4.170 0.002 0.000 0.240 382 I C 2.123 177.723 176.117 -0.863 0.000 1.084 382 I CA 1.654 62.599 61.300 -0.592 0.000 1.365 382 I CB -0.274 36.922 38.000 -1.340 0.000 1.064 382 I HN 0.391 nan 8.210 nan 0.000 0.410 383 W N 0.201 121.259 121.300 -0.404 0.000 3.103 383 W HA 0.342 5.003 4.660 0.002 0.000 0.325 383 W C 1.357 177.465 176.519 -0.684 0.000 1.170 383 W CA 0.591 57.510 57.345 -0.711 0.000 1.712 383 W CB -0.071 28.913 29.460 -0.794 0.000 1.068 383 W HN 0.354 nan 8.180 nan 0.000 0.592 384 G N 2.587 111.227 108.800 -0.265 0.000 2.160 384 G HA2 -0.312 3.650 3.960 0.002 0.000 0.251 384 G HA3 -0.312 3.650 3.960 0.002 0.000 0.251 384 G C 0.150 175.083 174.900 0.054 0.000 1.008 384 G CA 1.026 46.138 45.100 0.019 0.000 0.724 384 G HN 0.379 nan 8.290 nan 0.000 0.514 385 K N -1.427 118.945 120.400 -0.047 0.000 2.495 385 K HA 0.764 5.085 4.320 0.002 0.000 0.268 385 K C -0.277 176.238 176.600 -0.141 0.000 1.008 385 K CA -0.395 55.890 56.287 -0.003 0.000 0.882 385 K CB 1.146 33.712 32.500 0.110 0.000 1.443 385 K HN 0.407 nan 8.250 nan 0.000 0.447 386 T N -0.200 114.302 114.554 -0.087 0.000 2.837 386 T HA 0.431 4.782 4.350 0.002 0.000 0.285 386 T C -2.043 172.603 174.700 -0.090 0.000 0.984 386 T CA -1.627 60.404 62.100 -0.113 0.000 1.049 386 T CB 0.998 69.841 68.868 -0.042 0.000 0.947 386 T HN 0.463 nan 8.240 nan 0.000 0.472 387 P HA 0.274 nan 4.420 nan 0.000 0.275 387 P C -0.735 176.402 177.300 -0.271 0.000 1.266 387 P CA -0.687 62.221 63.100 -0.319 0.000 0.793 387 P CB 0.695 32.056 31.700 -0.564 0.000 1.074 388 K N 1.295 121.482 120.400 -0.355 0.000 2.265 388 K HA 0.356 4.678 4.320 0.002 0.000 0.267 388 K C -0.992 175.405 176.600 -0.338 0.000 0.994 388 K CA -0.723 55.435 56.287 -0.216 0.000 0.860 388 K CB -0.021 32.365 32.500 -0.190 0.000 1.099 388 K HN 0.288 nan 8.250 nan 0.000 0.448 389 F N 2.269 122.139 119.950 -0.132 0.000 2.377 389 F HA 0.370 4.899 4.527 0.002 0.000 0.328 389 F C 0.709 176.407 175.800 -0.170 0.000 1.094 389 F CA -0.288 57.627 58.000 -0.141 0.000 1.093 389 F CB 1.153 40.078 39.000 -0.124 0.000 1.214 389 F HN 0.208 nan 8.300 nan 0.000 0.518 390 K N 3.688 124.106 120.400 0.031 0.000 2.507 390 K HA 0.493 4.814 4.320 0.002 0.000 0.253 390 K C -1.394 175.213 176.600 0.011 0.000 0.969 390 K CA -0.325 55.952 56.287 -0.018 0.000 0.908 390 K CB 1.246 33.750 32.500 0.008 0.000 1.127 390 K HN 0.457 nan 8.250 nan 0.000 0.437 391 L N 4.810 125.979 121.223 -0.090 0.000 2.295 391 L HA 0.408 4.750 4.340 0.002 0.000 0.285 391 L C -1.872 175.034 176.870 0.060 0.000 1.035 391 L CA -2.029 52.762 54.840 -0.082 0.000 0.806 391 L CB 1.280 43.116 42.059 -0.371 0.000 1.214 391 L HN 0.389 nan 8.230 nan 0.000 0.426 392 P HA 0.240 nan 4.420 nan 0.000 0.225 392 P C -0.604 176.808 177.300 0.187 0.000 1.813 392 P CA 0.334 63.531 63.100 0.161 0.000 1.013 392 P CB 0.550 32.361 31.700 0.186 0.000 1.961 393 I N -0.630 120.048 120.570 0.180 0.000 3.066 393 I HA 0.255 4.426 4.170 0.002 0.000 0.307 393 I C -1.296 174.896 176.117 0.126 0.000 1.366 393 I CA -1.215 60.194 61.300 0.183 0.000 0.972 393 I CB 3.098 41.236 38.000 0.230 0.000 1.307 393 I HN -0.097 nan 8.210 nan 0.000 0.470 394 Q N 4.674 124.505 119.800 0.052 0.000 2.288 394 Q HA 0.149 4.491 4.340 0.002 0.000 0.254 394 Q C 0.836 176.638 176.000 -0.330 0.000 0.932 394 Q CA -0.061 55.687 55.803 -0.091 0.000 0.902 394 Q CB 1.559 30.279 28.738 -0.031 0.000 1.203 394 Q HN 0.613 nan 8.270 nan 0.000 0.415 395 K N 3.072 123.023 120.400 -0.747 0.000 2.052 395 K HA -0.313 4.008 4.320 0.002 0.000 0.215 395 K C 0.980 177.294 176.600 -0.477 0.000 1.053 395 K CA 2.309 57.868 56.287 -1.212 0.000 0.934 395 K CB 0.172 32.147 32.500 -0.875 0.000 0.717 395 K HN 0.654 nan 8.250 nan 0.000 0.450 396 E N 0.084 120.114 120.200 -0.283 0.000 2.023 396 E HA -0.144 4.207 4.350 0.002 0.000 0.196 396 E C 2.073 178.555 176.600 -0.196 0.000 1.003 396 E CA 2.134 58.416 56.400 -0.196 0.000 0.809 396 E CB -0.689 28.924 29.700 -0.146 0.000 0.755 396 E HN 0.389 nan 8.360 nan 0.000 0.449 397 T N 0.786 115.279 114.554 -0.102 0.000 2.635 397 T HA -0.220 4.131 4.350 0.002 0.000 0.267 397 T C 1.382 176.142 174.700 0.100 0.000 1.040 397 T CA 1.466 63.585 62.100 0.032 0.000 1.156 397 T CB -0.576 68.398 68.868 0.177 0.000 0.863 397 T HN 0.390 nan 8.240 nan 0.000 0.430 398 W N 2.098 123.341 121.300 -0.096 0.000 2.329 398 W HA -0.180 4.481 4.660 0.002 0.000 0.324 398 W C 2.071 178.572 176.519 -0.030 0.000 1.222 398 W CA 1.641 58.948 57.345 -0.062 0.000 1.270 398 W CB -0.411 28.956 29.460 -0.155 0.000 1.167 398 W HN 0.397 nan 8.180 nan 0.000 0.467 399 E N -0.419 119.756 120.200 -0.041 0.000 2.187 399 E HA -0.239 4.112 4.350 0.002 0.000 0.199 399 E C 1.952 178.334 176.600 -0.363 0.000 1.004 399 E CA 2.231 58.561 56.400 -0.118 0.000 0.813 399 E CB -0.438 29.229 29.700 -0.055 0.000 0.736 399 E HN 0.254 nan 8.360 nan 0.000 0.468 400 T N -0.545 113.727 114.554 -0.469 0.000 2.867 400 T HA -0.116 4.235 4.350 0.002 0.000 0.268 400 T C 0.807 174.975 174.700 -0.886 0.000 1.057 400 T CA 0.896 62.498 62.100 -0.830 0.000 1.136 400 T CB -0.000 68.031 68.868 -1.394 0.000 0.874 400 T HN 0.350 nan 8.240 nan 0.000 0.466 401 W N -0.114 121.013 121.300 -0.288 0.000 2.324 401 W HA 0.281 4.942 4.660 0.001 0.000 0.316 401 W C 1.570 177.864 176.519 -0.374 0.000 0.927 401 W CA -1.245 55.927 57.345 -0.289 0.000 1.438 401 W CB -0.587 28.864 29.460 -0.014 0.000 1.085 401 W HN 0.370 nan 8.180 nan 0.000 0.532 402 W N 1.855 122.758 121.300 -0.661 0.000 2.318 402 W HA -0.258 4.403 4.660 0.002 0.000 0.313 402 W C 1.666 177.948 176.519 -0.395 0.000 1.221 402 W CA 2.574 59.395 57.345 -0.875 0.000 1.266 402 W CB -1.896 26.409 29.460 -1.924 0.000 1.150 402 W HN -0.153 nan 8.180 nan 0.000 0.496 403 T N -0.393 113.349 114.554 -1.353 0.000 2.760 403 T HA -0.287 4.064 4.350 0.002 0.000 0.269 403 T C 1.427 175.841 174.700 -0.475 0.000 1.047 403 T CA 1.879 63.275 62.100 -1.173 0.000 1.139 403 T CB -0.719 67.212 68.868 -1.560 0.000 0.855 403 T HN 0.071 nan 8.240 nan 0.000 0.471 404 E N 0.911 120.767 120.200 -0.573 0.000 2.401 404 E HA -0.061 4.290 4.350 0.002 0.000 0.199 404 E C 0.603 176.653 176.600 -0.916 0.000 1.023 404 E CA 0.959 56.909 56.400 -0.751 0.000 0.859 404 E CB -0.187 28.865 29.700 -1.079 0.000 0.780 404 E HN 0.911 nan 8.360 nan 0.000 0.523 405 Y N -3.144 117.174 120.300 0.031 0.000 2.666 405 Y HA 0.161 4.712 4.550 0.002 0.000 0.260 405 Y C 0.711 176.700 175.900 0.147 0.000 1.089 405 Y CA -1.051 57.087 58.100 0.064 0.000 1.246 405 Y CB -0.180 38.298 38.460 0.030 0.000 1.353 405 Y HN -0.008 nan 8.280 nan 0.000 0.558 406 W N 3.707 125.075 121.300 0.113 0.000 2.158 406 W HA 0.125 4.786 4.660 0.002 0.000 0.339 406 W C 0.138 176.741 176.519 0.140 0.000 1.294 406 W CA 0.941 58.407 57.345 0.201 0.000 1.231 406 W CB 1.033 30.682 29.460 0.315 0.000 1.143 406 W HN 0.284 nan 8.180 nan 0.000 0.571 407 Q N 2.725 122.191 119.800 -0.557 0.000 2.167 407 Q HA 0.164 4.505 4.340 0.002 0.000 0.251 407 Q C 0.483 176.167 176.000 -0.526 0.000 0.768 407 Q CA -0.207 55.383 55.803 -0.355 0.000 0.944 407 Q CB 1.025 29.619 28.738 -0.239 0.000 1.179 407 Q HN 0.436 nan 8.270 nan 0.000 0.478 408 A N 1.016 123.161 122.820 -1.125 0.000 2.406 408 A HA 0.184 4.505 4.320 0.002 0.000 0.243 408 A C 1.242 178.565 177.584 -0.435 0.000 1.082 408 A CA 0.585 51.951 52.037 -1.118 0.000 0.786 408 A CB 0.270 17.855 19.000 -2.359 0.000 1.029 408 A HN 0.314 nan 8.150 nan 0.000 0.495 409 T N -1.565 112.712 114.554 -0.463 0.000 3.054 409 T HA 0.068 4.419 4.350 0.002 0.000 0.259 409 T C 0.670 175.489 174.700 0.199 0.000 1.092 409 T CA 0.433 62.518 62.100 -0.026 0.000 1.121 409 T CB -0.282 68.611 68.868 0.042 0.000 0.912 409 T HN 0.698 nan 8.240 nan 0.000 0.489 410 W N 0.978 122.577 121.300 0.498 0.000 2.367 410 W HA 0.746 5.407 4.660 0.002 0.000 0.369 410 W C -0.761 176.166 176.519 0.679 0.000 1.276 410 W CA -1.611 56.031 57.345 0.496 0.000 1.415 410 W CB 0.458 30.195 29.460 0.461 0.000 1.306 410 W HN -0.062 nan 8.180 nan 0.000 0.669 411 I N 2.364 123.454 120.570 0.867 0.000 2.571 411 I HA 0.168 4.339 4.170 0.002 0.000 0.286 411 I C -2.132 174.155 176.117 0.283 0.000 1.134 411 I CA -2.141 59.468 61.300 0.515 0.000 1.052 411 I CB 2.162 40.233 38.000 0.118 0.000 1.237 411 I HN -0.030 nan 8.210 nan 0.000 0.435 412 P HA 0.218 nan 4.420 nan 0.000 0.275 412 P C -0.777 176.362 177.300 -0.269 0.000 1.266 412 P CA -0.264 62.918 63.100 0.136 0.000 0.793 412 P CB 1.085 33.001 31.700 0.360 0.000 1.074 413 E N -0.354 119.733 120.200 -0.187 0.000 2.283 413 E HA 0.397 4.749 4.350 0.002 0.000 0.271 413 E C -0.613 175.848 176.600 -0.232 0.000 1.031 413 E CA 0.034 56.194 56.400 -0.401 0.000 0.868 413 E CB 0.837 30.410 29.700 -0.211 0.000 1.094 413 E HN 0.476 nan 8.360 nan 0.000 0.401 414 W N 0.242 121.427 121.300 -0.192 0.000 3.074 414 W HA 0.535 5.197 4.660 0.004 0.000 0.332 414 W C -0.930 175.262 176.519 -0.546 0.000 1.253 414 W CA -1.038 56.089 57.345 -0.363 0.000 1.180 414 W CB 0.147 29.259 29.460 -0.580 0.000 1.445 414 W HN 0.460 nan 8.180 nan 0.000 0.573 415 E N 0.542 120.524 120.200 -0.362 0.000 2.408 415 E HA 0.732 5.083 4.350 0.002 0.000 0.275 415 E C -1.859 174.303 176.600 -0.730 0.000 0.935 415 E CA -1.014 55.081 56.400 -0.509 0.000 0.775 415 E CB 2.333 31.934 29.700 -0.165 0.000 1.277 415 E HN 0.281 nan 8.360 nan 0.000 0.455 416 F N 0.940 120.897 119.950 0.011 0.000 2.443 416 F HA 0.566 5.095 4.527 0.003 0.000 0.335 416 F C 0.249 176.057 175.800 0.013 0.000 1.104 416 F CA -0.903 57.082 58.000 -0.025 0.000 1.013 416 F CB 1.859 40.837 39.000 -0.037 0.000 1.136 416 F HN 0.463 nan 8.300 nan 0.000 0.470 417 V N -0.526 119.484 119.914 0.159 0.000 3.155 417 V HA 0.650 4.771 4.120 0.002 0.000 0.313 417 V C -1.084 175.078 176.094 0.113 0.000 1.162 417 V CA -1.043 61.328 62.300 0.119 0.000 1.048 417 V CB 2.330 34.204 31.823 0.085 0.000 1.092 417 V HN 0.691 nan 8.190 nan 0.000 0.447 418 N N 1.171 119.926 118.700 0.092 0.000 2.558 418 N HA 0.331 5.072 4.740 0.002 0.000 0.242 418 N C -0.341 175.212 175.510 0.073 0.000 0.979 418 N CA -0.271 52.826 53.050 0.078 0.000 0.931 418 N CB 1.367 39.894 38.487 0.067 0.000 1.122 418 N HN 0.859 nan 8.380 nan 0.000 0.508 419 T N 3.189 117.786 114.554 0.073 0.000 2.866 419 T HA 0.059 4.410 4.350 0.002 0.000 0.293 419 T C -2.120 172.612 174.700 0.053 0.000 1.005 419 T CA -0.131 62.011 62.100 0.069 0.000 1.162 419 T CB 0.017 68.922 68.868 0.062 0.000 0.968 419 T HN 0.204 nan 8.240 nan 0.000 0.530 420 P HA 0.228 nan 4.420 nan 0.000 0.276 420 P C -1.957 175.338 177.300 -0.007 0.000 1.253 420 P CA -1.485 61.641 63.100 0.043 0.000 0.766 420 P CB 0.423 32.174 31.700 0.084 0.000 0.845 421 P HA -0.091 nan 4.420 nan 0.000 0.231 421 P C 0.473 177.705 177.300 -0.112 0.000 1.154 421 P CA 1.193 64.265 63.100 -0.047 0.000 0.762 421 P CB 0.022 31.705 31.700 -0.027 0.000 0.790 422 L N -2.928 118.174 121.223 -0.201 0.000 2.600 422 L HA 0.026 4.367 4.340 0.002 0.000 0.213 422 L C 2.067 178.534 176.870 -0.672 0.000 1.045 422 L CA 0.234 54.813 54.840 -0.434 0.000 0.863 422 L CB -0.647 41.055 42.059 -0.596 0.000 1.189 422 L HN -0.299 nan 8.230 nan 0.000 0.484 423 V N 0.861 120.445 119.914 -0.551 0.000 2.439 423 V HA -0.328 3.794 4.120 0.002 0.000 0.253 423 V C 2.580 178.636 176.094 -0.063 0.000 1.074 423 V CA 1.833 63.913 62.300 -0.368 0.000 1.076 423 V CB -0.754 31.167 31.823 0.163 0.000 0.664 423 V HN 0.387 nan 8.190 nan 0.000 0.461 424 K N 0.185 120.555 120.400 -0.050 0.000 1.980 424 K HA -0.095 4.226 4.320 0.002 0.000 0.208 424 K C 2.118 178.696 176.600 -0.037 0.000 1.043 424 K CA 1.329 57.635 56.287 0.031 0.000 0.938 424 K CB -0.523 31.978 32.500 0.001 0.000 0.724 424 K HN 0.310 nan 8.250 nan 0.000 0.438 425 L N 1.287 122.448 121.223 -0.103 0.000 2.089 425 L HA -0.229 4.112 4.340 0.002 0.000 0.213 425 L C 2.295 179.093 176.870 -0.120 0.000 1.079 425 L CA 1.687 56.468 54.840 -0.098 0.000 0.758 425 L CB -1.037 40.966 42.059 -0.094 0.000 0.891 425 L HN 0.464 nan 8.230 nan 0.000 0.433 426 W N -0.753 120.320 121.300 -0.379 0.000 2.378 426 W HA -0.279 4.383 4.660 0.002 0.000 0.313 426 W C 2.234 178.566 176.519 -0.312 0.000 1.197 426 W CA 1.427 58.523 57.345 -0.415 0.000 1.304 426 W CB -0.369 28.624 29.460 -0.778 0.000 1.148 426 W HN 0.179 nan 8.180 nan 0.000 0.494 427 Y N 0.861 121.079 120.300 -0.138 0.000 2.516 427 Y HA -0.104 4.448 4.550 0.002 0.000 0.291 427 Y C 2.590 178.396 175.900 -0.156 0.000 1.131 427 Y CA 1.536 59.543 58.100 -0.155 0.000 1.281 427 Y CB -1.172 37.314 38.460 0.043 0.000 1.013 427 Y HN 0.143 nan 8.280 nan 0.000 0.554 428 Q N -0.035 119.754 119.800 -0.018 0.000 2.541 428 Q HA -0.129 4.212 4.340 0.002 0.000 0.215 428 Q C 1.189 177.129 176.000 -0.099 0.000 0.977 428 Q CA 0.513 56.294 55.803 -0.036 0.000 0.934 428 Q CB -0.124 28.587 28.738 -0.046 0.000 0.988 428 Q HN 0.431 nan 8.270 nan 0.000 0.521 429 L N 0.653 121.753 121.223 -0.205 0.000 2.477 429 L HA 0.162 4.503 4.340 0.002 0.000 0.220 429 L C 0.372 177.118 176.870 -0.206 0.000 1.106 429 L CA 0.714 55.393 54.840 -0.269 0.000 0.851 429 L CB 0.163 41.902 42.059 -0.533 0.000 0.994 429 L HN 0.108 nan 8.230 nan 0.000 0.462 430 E N 0.936 121.053 120.200 -0.139 0.000 2.459 430 E HA -0.093 4.259 4.350 0.002 0.000 0.264 430 E C 0.239 176.814 176.600 -0.042 0.000 1.055 430 E CA 0.273 56.633 56.400 -0.066 0.000 0.957 430 E CB 0.454 30.154 29.700 -0.000 0.000 0.952 430 E HN 0.056 nan 8.360 nan 0.000 0.448 431 K N 2.365 122.752 120.400 -0.022 0.000 2.185 431 K HA 0.107 4.428 4.320 0.002 0.000 0.271 431 K C -0.404 176.199 176.600 0.006 0.000 1.013 431 K CA 0.032 56.313 56.287 -0.010 0.000 0.943 431 K CB 0.730 33.229 32.500 -0.001 0.000 0.998 431 K HN 0.424 nan 8.250 nan 0.000 0.468 432 E N 0.000 120.204 120.200 0.006 0.000 2.725 432 E HA 0.000 4.351 4.350 0.002 0.000 0.291 432 E CA 0.000 56.409 56.400 0.015 0.000 0.976 432 E CB 0.000 29.708 29.700 0.013 0.000 0.812 432 E HN 0.000 nan 8.360 nan 0.000 0.440