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 2iss_1_B DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMEIKK GTWIIKKGFA EMFKGGVIMD VTSAEQAKIA EEAGAVAVMA DATA SEQUENCE LERVPADIRK EGGVARMASI AKIREIMEAV SIPVMAKVRI GHIAEAKILE DATA SEQUENCE ELGVDFIDES EVLTPADDRF HINKHEFKVP FVCGARDLGE ALRRIAEGAA DATA SEQUENCE MIRTKGEAGT GNVVEAVKHM RRVMEQIKQV TKMEDEELVA YGKEIGAPVE DATA SEQUENCE LLREVKRLGR LPVVNFAAGG VATPADAALM MMLGADGVFV GSGIFKSKDP DATA SEQUENCE RKMAKAMVLA VTYWDNPRIL LKISEDIGEP MRGLD 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.271 177.300 -0.049 0.000 1.155 -4 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 -4 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 -3 R N 1.447 121.904 120.500 -0.071 0.000 2.081 -3 R HA 0.199 4.539 4.340 0.000 0.000 0.235 -3 R C 1.234 177.455 176.300 -0.132 0.000 1.131 -3 R CA 2.334 58.373 56.100 -0.103 0.000 0.960 -3 R CB -0.522 29.688 30.300 -0.150 0.000 0.856 -3 R HN 0.748 nan 8.270 nan 0.000 0.436 -2 G N -0.378 108.334 108.800 -0.147 0.000 2.562 -2 G HA2 -0.296 3.664 3.960 0.000 0.000 0.250 -2 G HA3 -0.296 3.664 3.960 0.000 0.000 0.250 -2 G C -0.528 174.254 174.900 -0.197 0.000 1.269 -2 G CA -0.133 44.892 45.100 -0.126 0.000 0.919 -2 G HN 0.434 nan 8.290 nan 0.000 0.574 -1 S N 1.006 116.646 115.700 -0.099 0.000 2.584 -1 S HA 0.535 5.005 4.470 0.000 0.000 0.270 -1 S C 0.521 175.140 174.600 0.032 0.000 1.346 -1 S CA 0.940 59.118 58.200 -0.038 0.000 1.018 -1 S CB 0.301 63.510 63.200 0.015 0.000 0.899 -1 S HN 1.536 nan 8.310 nan 0.000 0.542 0 H N -1.032 118.037 119.070 -0.001 0.000 3.727 0 H HA 0.338 4.894 4.556 0.000 0.000 0.205 0 H C -0.827 174.500 175.328 -0.001 0.000 1.200 0 H CA -0.521 55.526 56.048 -0.002 0.000 1.323 0 H CB -0.764 28.997 29.762 -0.002 0.000 2.691 0 H HN 0.350 nan 8.280 nan 0.000 0.531 1 M N 0.847 120.515 119.600 0.113 0.000 2.219 1 M HA 0.167 4.647 4.480 0.000 0.000 0.280 1 M C 0.854 177.153 176.300 -0.001 0.000 1.189 1 M CA -0.362 54.953 55.300 0.025 0.000 1.010 1 M CB 0.996 33.620 32.600 0.040 0.000 1.422 1 M HN 0.411 nan 8.290 nan 0.000 0.504 2 E N 1.773 121.965 120.200 -0.014 0.000 2.467 2 E HA 0.103 4.453 4.350 0.000 0.000 0.264 2 E C -1.331 175.269 176.600 0.001 0.000 1.020 2 E CA 0.064 56.457 56.400 -0.012 0.000 0.945 2 E CB 0.474 30.168 29.700 -0.011 0.000 0.942 2 E HN 0.515 nan 8.360 nan 0.000 0.449 3 I N -0.438 120.132 120.570 -0.001 0.000 2.846 3 I HA 0.562 4.732 4.170 0.000 0.000 0.307 3 I C -1.015 175.104 176.117 0.003 0.000 1.053 3 I CA -1.119 60.182 61.300 0.003 0.000 1.050 3 I CB 2.027 40.028 38.000 0.001 0.000 1.239 3 I HN 0.246 nan 8.210 nan 0.000 0.439 4 K N 3.479 123.883 120.400 0.006 0.000 2.427 4 K HA 0.609 4.929 4.320 0.000 0.000 0.252 4 K C -1.314 175.291 176.600 0.008 0.000 0.931 4 K CA -0.907 55.387 56.287 0.011 0.000 0.793 4 K CB 2.814 35.326 32.500 0.021 0.000 1.211 4 K HN 0.532 nan 8.250 nan 0.000 0.426 5 K N -0.100 120.307 120.400 0.010 0.000 2.350 5 K HA 0.443 4.763 4.320 0.000 0.000 0.241 5 K C 0.310 176.923 176.600 0.022 0.000 0.994 5 K CA -0.863 55.427 56.287 0.005 0.000 0.839 5 K CB 1.753 34.251 32.500 -0.003 0.000 1.244 5 K HN 0.754 nan 8.250 nan 0.000 0.443 6 G N 1.580 110.390 108.800 0.016 0.000 2.379 6 G HA2 -0.293 3.667 3.960 0.000 0.000 0.297 6 G HA3 -0.293 3.667 3.960 0.000 0.000 0.297 6 G C 0.211 175.164 174.900 0.087 0.000 1.004 6 G CA 1.099 46.226 45.100 0.045 0.000 0.921 6 G HN 0.679 nan 8.290 nan 0.000 0.511 7 T N -4.210 110.392 114.554 0.080 0.000 2.902 7 T HA 0.411 4.762 4.350 0.000 0.000 0.280 7 T C 1.193 176.000 174.700 0.178 0.000 0.992 7 T CA 0.055 62.236 62.100 0.136 0.000 1.015 7 T CB 1.549 70.482 68.868 0.107 0.000 1.044 7 T HN 0.486 nan 8.240 nan 0.000 0.520 8 W N 0.973 122.312 121.300 0.065 0.000 2.338 8 W HA -0.180 4.480 4.660 0.000 0.000 0.304 8 W C 1.667 178.227 176.519 0.068 0.000 1.212 8 W CA 0.891 58.282 57.345 0.075 0.000 1.264 8 W CB -0.219 29.289 29.460 0.080 0.000 1.142 8 W HN 0.684 nan 8.180 nan 0.000 0.512 9 I N 1.260 121.853 120.570 0.038 0.000 2.286 9 I HA -0.280 3.890 4.170 0.000 0.000 0.248 9 I C 2.198 178.243 176.117 -0.120 0.000 1.115 9 I CA 1.676 62.938 61.300 -0.063 0.000 1.392 9 I CB -0.688 37.337 38.000 0.042 0.000 1.065 9 I HN -0.063 nan 8.210 nan 0.000 0.418 10 I N -0.101 120.425 120.570 -0.074 0.000 2.286 10 I HA -0.236 3.934 4.170 0.000 0.000 0.245 10 I C 2.337 178.403 176.117 -0.087 0.000 1.104 10 I CA 1.039 62.298 61.300 -0.068 0.000 1.397 10 I CB -0.407 37.566 38.000 -0.045 0.000 1.072 10 I HN 0.142 nan 8.210 nan 0.000 0.417 11 K N 0.884 121.195 120.400 -0.148 0.000 2.007 11 K HA -0.170 4.150 4.320 0.000 0.000 0.206 11 K C 2.193 178.648 176.600 -0.242 0.000 1.047 11 K CA 1.085 57.274 56.287 -0.164 0.000 0.937 11 K CB -0.204 32.190 32.500 -0.177 0.000 0.718 11 K HN 0.114 nan 8.250 nan 0.000 0.438 12 K N 0.768 120.801 120.400 -0.613 0.000 2.063 12 K HA -0.151 4.169 4.320 0.000 0.000 0.208 12 K C 2.205 178.660 176.600 -0.241 0.000 1.048 12 K CA 1.642 57.572 56.287 -0.594 0.000 0.928 12 K CB -0.301 31.615 32.500 -0.973 0.000 0.713 12 K HN 0.275 nan 8.250 nan 0.000 0.442 13 G N 0.939 109.625 108.800 -0.189 0.000 2.421 13 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 13 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 13 G C 1.295 176.192 174.900 -0.006 0.000 1.171 13 G CA 0.615 45.668 45.100 -0.078 0.000 0.775 13 G HN 0.370 nan 8.290 nan 0.000 0.543 14 F N 2.860 122.715 119.950 -0.157 0.000 2.115 14 F HA -0.130 4.397 4.527 0.000 0.000 0.300 14 F C 2.684 178.291 175.800 -0.321 0.000 1.092 14 F CA 1.134 59.024 58.000 -0.183 0.000 1.245 14 F CB -0.753 38.202 39.000 -0.074 0.000 0.995 14 F HN 0.240 nan 8.300 nan 0.000 0.481 15 A N -0.026 122.675 122.820 -0.198 0.000 2.067 15 A HA -0.123 4.197 4.320 0.000 0.000 0.219 15 A C 2.059 179.482 177.584 -0.268 0.000 1.158 15 A CA 1.340 53.190 52.037 -0.311 0.000 0.661 15 A CB -0.627 18.364 19.000 -0.014 0.000 0.801 15 A HN 0.467 nan 8.150 nan 0.000 0.452 16 E N -0.237 119.860 120.200 -0.171 0.000 2.204 16 E HA -0.151 4.199 4.350 0.000 0.000 0.195 16 E C 1.685 178.213 176.600 -0.120 0.000 0.990 16 E CA 0.904 57.252 56.400 -0.087 0.000 0.821 16 E CB -0.355 29.314 29.700 -0.051 0.000 0.750 16 E HN 0.535 nan 8.360 nan 0.000 0.477 17 M N -0.294 119.145 119.600 -0.268 0.000 2.460 17 M HA -0.053 4.427 4.480 0.000 0.000 0.263 17 M C 1.585 177.751 176.300 -0.224 0.000 1.071 17 M CA 0.870 56.015 55.300 -0.259 0.000 1.096 17 M CB -0.801 31.624 32.600 -0.292 0.000 1.408 17 M HN 0.015 nan 8.290 nan 0.000 0.463 18 F N 0.808 120.686 119.950 -0.119 0.000 2.615 18 F HA 0.130 4.657 4.527 0.000 0.000 0.297 18 F C 1.161 177.032 175.800 0.119 0.000 1.124 18 F CA -0.384 57.556 58.000 -0.100 0.000 1.451 18 F CB -0.704 38.075 39.000 -0.369 0.000 1.103 18 F HN 0.019 nan 8.300 nan 0.000 0.569 19 K N 0.437 120.999 120.400 0.270 0.000 2.561 19 K HA 0.150 4.470 4.320 0.000 0.000 0.280 19 K C 1.323 177.991 176.600 0.113 0.000 0.975 19 K CA 1.004 57.429 56.287 0.231 0.000 1.024 19 K CB -0.220 32.357 32.500 0.128 0.000 0.883 19 K HN 0.394 nan 8.250 nan 0.000 0.496 20 G N 1.362 110.166 108.800 0.007 0.000 2.148 20 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 20 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 20 G C 0.337 175.210 174.900 -0.045 0.000 0.981 20 G CA 0.134 45.211 45.100 -0.039 0.000 0.670 20 G HN 0.899 nan 8.290 nan 0.000 0.528 21 G N -1.921 106.867 108.800 -0.020 0.000 3.013 21 G HA2 0.789 4.749 3.960 0.000 0.000 0.278 21 G HA3 0.789 4.749 3.960 0.000 0.000 0.278 21 G C -0.965 173.886 174.900 -0.081 0.000 1.353 21 G CA -0.147 44.948 45.100 -0.009 0.000 1.043 21 G HN 0.964 nan 8.290 nan 0.000 0.523 22 V N 0.382 120.253 119.914 -0.072 0.000 2.588 22 V HA 0.452 4.572 4.120 0.000 0.000 0.304 22 V C -0.494 175.502 176.094 -0.164 0.000 1.042 22 V CA -0.485 61.744 62.300 -0.118 0.000 0.877 22 V CB 1.582 33.349 31.823 -0.094 0.000 0.996 22 V HN 0.556 nan 8.190 nan 0.000 0.425 23 I N 5.370 125.770 120.570 -0.283 0.000 2.354 23 I HA 0.489 4.659 4.170 0.000 0.000 0.292 23 I C -0.192 175.835 176.117 -0.151 0.000 0.989 23 I CA -0.209 60.869 61.300 -0.370 0.000 1.188 23 I CB 1.539 39.020 38.000 -0.865 0.000 1.342 23 I HN 0.444 nan 8.210 nan 0.000 0.457 24 M N 4.711 124.277 119.600 -0.057 0.000 2.336 24 M HA 0.371 4.851 4.480 0.000 0.000 0.342 24 M C -1.017 175.352 176.300 0.115 0.000 1.128 24 M CA -0.869 54.456 55.300 0.042 0.000 1.016 24 M CB 1.526 34.154 32.600 0.048 0.000 1.665 24 M HN 0.339 nan 8.290 nan 0.000 0.445 25 D N 2.492 122.988 120.400 0.161 0.000 2.350 25 D HA 0.411 5.052 4.640 0.000 0.000 0.249 25 D C -0.671 175.764 176.300 0.225 0.000 1.119 25 D CA 0.054 54.150 54.000 0.161 0.000 0.886 25 D CB 1.187 42.075 40.800 0.145 0.000 1.195 25 D HN 0.412 nan 8.370 nan 0.000 0.437 26 V N -0.479 119.500 119.914 0.109 0.000 2.841 26 V HA 0.541 4.661 4.120 0.000 0.000 0.310 26 V C 0.417 176.467 176.094 -0.072 0.000 1.090 26 V CA -0.671 61.628 62.300 -0.003 0.000 0.930 26 V CB 1.957 33.786 31.823 0.010 0.000 1.014 26 V HN 0.453 nan 8.190 nan 0.000 0.425 27 T N 1.989 116.438 114.554 -0.174 0.000 2.990 27 T HA 0.290 4.640 4.350 0.000 0.000 0.250 27 T C 0.697 175.325 174.700 -0.120 0.000 1.041 27 T CA 0.946 62.971 62.100 -0.125 0.000 1.010 27 T CB 0.041 68.830 68.868 -0.133 0.000 1.003 27 T HN 1.156 nan 8.240 nan 0.000 0.499 28 S N -0.453 115.151 115.700 -0.159 0.000 2.732 28 S HA 0.794 5.264 4.470 0.000 0.000 0.293 28 S C 1.112 175.656 174.600 -0.093 0.000 1.159 28 S CA -0.283 57.847 58.200 -0.116 0.000 0.847 28 S CB 1.414 64.535 63.200 -0.131 0.000 1.169 28 S HN -0.002 nan 8.310 nan 0.000 0.501 29 A N 0.072 122.856 122.820 -0.061 0.000 2.014 29 A HA 0.079 4.399 4.320 0.000 0.000 0.218 29 A C 1.927 179.488 177.584 -0.037 0.000 1.163 29 A CA 1.452 53.467 52.037 -0.036 0.000 0.652 29 A CB -0.988 17.998 19.000 -0.022 0.000 0.808 29 A HN 0.954 nan 8.150 nan 0.000 0.449 30 E N -0.089 120.077 120.200 -0.057 0.000 2.106 30 E HA -0.213 4.137 4.350 0.000 0.000 0.192 30 E C 2.048 178.616 176.600 -0.053 0.000 0.984 30 E CA 1.184 57.557 56.400 -0.045 0.000 0.806 30 E CB -0.144 29.526 29.700 -0.050 0.000 0.750 30 E HN 0.745 nan 8.360 nan 0.000 0.458 31 Q N -0.067 119.639 119.800 -0.157 0.000 2.119 31 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 31 Q C 2.254 178.264 176.000 0.017 0.000 0.972 31 Q CA 1.041 56.699 55.803 -0.242 0.000 0.847 31 Q CB -0.099 28.159 28.738 -0.801 0.000 0.903 31 Q HN 0.320 nan 8.270 nan 0.000 0.433 32 A N 1.931 124.743 122.820 -0.013 0.000 1.908 32 A HA -0.237 4.083 4.320 0.000 0.000 0.218 32 A C 1.968 179.590 177.584 0.064 0.000 1.181 32 A CA 1.632 53.693 52.037 0.040 0.000 0.627 32 A CB -0.321 18.687 19.000 0.015 0.000 0.818 32 A HN 0.192 nan 8.150 nan 0.000 0.445 33 K N -0.605 119.823 120.400 0.047 0.000 2.097 33 K HA -0.001 4.319 4.320 0.000 0.000 0.205 33 K C 1.810 178.455 176.600 0.075 0.000 1.050 33 K CA 1.359 57.677 56.287 0.051 0.000 0.938 33 K CB -0.322 32.199 32.500 0.034 0.000 0.718 33 K HN 0.546 nan 8.250 nan 0.000 0.442 34 I N 1.067 121.705 120.570 0.113 0.000 2.179 34 I HA -0.280 3.890 4.170 0.000 0.000 0.242 34 I C 2.555 178.751 176.117 0.131 0.000 1.088 34 I CA 1.106 62.491 61.300 0.142 0.000 1.357 34 I CB -0.458 37.692 38.000 0.250 0.000 1.051 34 I HN 0.138 nan 8.210 nan 0.000 0.409 35 A N 0.395 123.326 122.820 0.185 0.000 1.892 35 A HA -0.312 4.008 4.320 0.000 0.000 0.218 35 A C 2.322 179.947 177.584 0.068 0.000 1.188 35 A CA 2.269 54.380 52.037 0.125 0.000 0.631 35 A CB -0.785 18.314 19.000 0.165 0.000 0.822 35 A HN 0.527 nan 8.150 nan 0.000 0.447 36 E N -0.357 119.884 120.200 0.068 0.000 2.077 36 E HA -0.220 4.130 4.350 0.000 0.000 0.193 36 E C 1.912 178.538 176.600 0.044 0.000 0.989 36 E CA 1.342 57.772 56.400 0.051 0.000 0.800 36 E CB -0.135 29.595 29.700 0.050 0.000 0.746 36 E HN 0.758 nan 8.360 nan 0.000 0.452 37 E N -0.109 120.119 120.200 0.046 0.000 2.150 37 E HA -0.144 4.206 4.350 0.000 0.000 0.193 37 E C 1.909 178.527 176.600 0.031 0.000 0.985 37 E CA 0.763 57.185 56.400 0.037 0.000 0.814 37 E CB -0.047 29.676 29.700 0.039 0.000 0.752 37 E HN 0.325 nan 8.360 nan 0.000 0.466 38 A N 0.230 123.068 122.820 0.030 0.000 2.067 38 A HA 0.084 4.404 4.320 0.000 0.000 0.219 38 A C 1.824 179.417 177.584 0.015 0.000 1.158 38 A CA 1.270 53.316 52.037 0.015 0.000 0.661 38 A CB -0.218 18.781 19.000 -0.001 0.000 0.801 38 A HN 0.370 nan 8.150 nan 0.000 0.452 39 G N -2.638 106.174 108.800 0.020 0.000 2.148 39 G HA2 0.242 4.202 3.960 0.000 0.000 0.157 39 G HA3 0.242 4.202 3.960 0.000 0.000 0.157 39 G C 0.291 175.199 174.900 0.015 0.000 1.012 39 G CA 0.081 45.194 45.100 0.022 0.000 0.677 39 G HN 1.437 nan 8.290 nan 0.000 0.506 40 A N 0.085 122.910 122.820 0.009 0.000 2.483 40 A HA 0.616 4.936 4.320 0.000 0.000 0.238 40 A C 1.842 179.429 177.584 0.005 0.000 1.070 40 A CA 0.790 52.821 52.037 -0.009 0.000 0.770 40 A CB 0.665 19.661 19.000 -0.008 0.000 1.008 40 A HN 1.624 nan 8.150 nan 0.000 0.497 41 V N -0.951 118.954 119.914 -0.014 0.000 3.406 41 V HA 0.539 4.659 4.120 0.000 0.000 0.263 41 V C 0.686 176.790 176.094 0.016 0.000 1.172 41 V CA 1.135 63.462 62.300 0.045 0.000 1.140 41 V CB -1.381 30.510 31.823 0.113 0.000 0.784 41 V HN 1.992 nan 8.190 nan 0.000 0.467 42 A N -0.234 122.522 122.820 -0.107 0.000 2.583 42 A HA 0.714 5.034 4.320 0.000 0.000 0.292 42 A C -0.914 176.600 177.584 -0.116 0.000 1.045 42 A CA 0.025 51.985 52.037 -0.128 0.000 0.672 42 A CB 1.338 20.120 19.000 -0.363 0.000 1.283 42 A HN 1.437 nan 8.150 nan 0.000 0.419 43 V N -1.487 118.398 119.914 -0.048 0.000 2.864 43 V HA 0.939 5.059 4.120 0.000 0.000 0.314 43 V C -0.347 175.749 176.094 0.003 0.000 1.073 43 V CA -0.815 61.483 62.300 -0.004 0.000 0.956 43 V CB 1.756 33.601 31.823 0.036 0.000 1.023 43 V HN 1.321 nan 8.190 nan 0.000 0.435 44 M N 3.906 123.528 119.600 0.036 0.000 2.114 44 M HA 0.815 5.295 4.480 0.000 0.000 0.332 44 M C -0.061 176.263 176.300 0.040 0.000 1.014 44 M CA -0.296 55.033 55.300 0.048 0.000 0.956 44 M CB 0.980 33.634 32.600 0.089 0.000 1.551 44 M HN 1.195 nan 8.290 nan 0.000 0.427 45 A N 6.654 129.489 122.820 0.025 0.000 2.404 45 A HA 0.695 5.015 4.320 0.000 0.000 0.273 45 A C -1.049 176.538 177.584 0.005 0.000 1.144 45 A CA -0.195 51.849 52.037 0.011 0.000 0.806 45 A CB -0.160 18.844 19.000 0.007 0.000 1.080 45 A HN 0.922 nan 8.150 nan 0.000 0.509 46 L N 1.351 122.573 121.223 -0.002 0.000 2.409 46 L HA 0.437 4.777 4.340 0.000 0.000 0.255 46 L C 0.649 177.510 176.870 -0.015 0.000 1.027 46 L CA -0.764 54.073 54.840 -0.004 0.000 0.834 46 L CB 1.798 43.861 42.059 0.006 0.000 1.426 46 L HN 0.705 nan 8.230 nan 0.000 0.411 47 E N 0.691 120.882 120.200 -0.014 0.000 2.140 47 E HA 0.076 4.426 4.350 0.000 0.000 0.191 47 E C 0.495 177.084 176.600 -0.018 0.000 0.973 47 E CA 0.536 56.926 56.400 -0.018 0.000 0.829 47 E CB 0.441 30.133 29.700 -0.014 0.000 0.781 47 E HN 0.595 nan 8.360 nan 0.000 0.466 48 R N 0.721 121.215 120.500 -0.009 0.000 2.535 48 R HA 0.459 4.799 4.340 0.000 0.000 0.274 48 R C -0.052 176.254 176.300 0.009 0.000 1.090 48 R CA -0.217 55.881 56.100 -0.003 0.000 0.930 48 R CB 0.019 30.318 30.300 -0.001 0.000 1.223 48 R HN 0.031 nan 8.270 nan 0.000 0.441 49 V N 0.291 120.218 119.914 0.022 0.000 3.287 49 V HA 0.293 4.413 4.120 0.000 0.000 0.306 49 V C -1.570 174.543 176.094 0.030 0.000 1.103 49 V CA -0.893 61.432 62.300 0.041 0.000 1.159 49 V CB 1.008 32.876 31.823 0.074 0.000 1.036 49 V HN 0.701 nan 8.190 nan 0.000 0.487 50 P HA -0.232 nan 4.420 nan 0.000 0.218 50 P C 1.686 178.997 177.300 0.018 0.000 1.154 50 P CA 2.811 65.922 63.100 0.019 0.000 0.872 50 P CB -0.084 31.627 31.700 0.017 0.000 0.790 51 A N -0.448 122.386 122.820 0.024 0.000 1.933 51 A HA -0.219 4.101 4.320 0.000 0.000 0.218 51 A C 1.926 179.521 177.584 0.017 0.000 1.175 51 A CA 2.078 54.127 52.037 0.021 0.000 0.628 51 A CB -1.225 17.791 19.000 0.026 0.000 0.814 51 A HN 0.143 nan 8.150 nan 0.000 0.444 52 D N -0.007 120.405 120.400 0.019 0.000 2.162 52 D HA -0.039 4.601 4.640 0.000 0.000 0.203 52 D C 1.890 178.195 176.300 0.010 0.000 0.967 52 D CA 0.809 54.818 54.000 0.014 0.000 0.840 52 D CB -0.360 40.447 40.800 0.013 0.000 0.972 52 D HN 0.513 nan 8.370 nan 0.000 0.482 53 I N 1.164 121.740 120.570 0.010 0.000 2.248 53 I HA -0.293 3.877 4.170 0.000 0.000 0.248 53 I C 2.499 178.620 176.117 0.006 0.000 1.107 53 I CA 1.197 62.501 61.300 0.007 0.000 1.373 53 I CB -0.144 37.860 38.000 0.006 0.000 1.055 53 I HN -0.046 nan 8.210 nan 0.000 0.418 54 R N 1.041 121.545 120.500 0.007 0.000 2.064 54 R HA -0.145 4.195 4.340 0.000 0.000 0.228 54 R C 2.748 179.052 176.300 0.006 0.000 1.144 54 R CA 1.880 57.984 56.100 0.006 0.000 0.932 54 R CB -0.820 29.484 30.300 0.007 0.000 0.833 54 R HN 0.281 nan 8.270 nan 0.000 0.429 55 K N 1.958 122.363 120.400 0.007 0.000 2.015 55 K HA -0.275 4.046 4.320 0.000 0.000 0.216 55 K C 1.896 178.500 176.600 0.005 0.000 1.052 55 K CA 2.214 58.505 56.287 0.007 0.000 0.937 55 K CB -1.056 31.448 32.500 0.008 0.000 0.719 55 K HN 0.488 nan 8.250 nan 0.000 0.446 56 E N -1.107 119.096 120.200 0.005 0.000 1.997 56 E HA 0.229 4.579 4.350 0.000 0.000 0.201 56 E C 1.362 177.964 176.600 0.004 0.000 1.011 56 E CA 0.865 57.268 56.400 0.004 0.000 0.847 56 E CB -0.294 29.409 29.700 0.004 0.000 0.787 56 E HN 0.843 nan 8.360 nan 0.000 0.472 57 G N -0.443 108.360 108.800 0.004 0.000 2.447 57 G HA2 0.219 4.179 3.960 0.000 0.000 0.220 57 G HA3 0.219 4.179 3.960 0.000 0.000 0.220 57 G C 0.236 175.139 174.900 0.005 0.000 1.261 57 G CA -0.542 44.560 45.100 0.004 0.000 1.000 57 G HN 0.948 nan 8.290 nan 0.000 0.515 58 G N -2.611 106.192 108.800 0.005 0.000 2.681 58 G HA2 0.245 4.206 3.960 0.000 0.000 0.220 58 G HA3 0.245 4.206 3.960 0.000 0.000 0.220 58 G C -0.082 174.822 174.900 0.007 0.000 1.353 58 G CA 0.409 45.512 45.100 0.006 0.000 0.872 58 G HN 1.993 nan 8.290 nan 0.000 0.557 59 V N 1.406 121.326 119.914 0.009 0.000 2.348 59 V HA 0.593 4.713 4.120 0.000 0.000 0.270 59 V C 1.069 177.169 176.094 0.011 0.000 1.037 59 V CA 0.244 62.552 62.300 0.013 0.000 0.872 59 V CB 0.697 32.531 31.823 0.018 0.000 1.002 59 V HN 1.828 nan 8.190 nan 0.000 0.464 60 A N 7.402 130.227 122.820 0.010 0.000 2.347 60 A HA 0.639 4.959 4.320 0.000 0.000 0.287 60 A C 0.487 178.074 177.584 0.006 0.000 1.199 60 A CA -0.311 51.730 52.037 0.006 0.000 0.851 60 A CB 0.127 19.129 19.000 0.004 0.000 1.118 60 A HN 0.890 nan 8.150 nan 0.000 0.525 61 R N 1.958 122.457 120.500 -0.002 0.000 3.112 61 R HA 0.586 4.927 4.340 0.000 0.000 0.227 61 R C 0.184 176.465 176.300 -0.031 0.000 1.519 61 R CA -1.081 55.010 56.100 -0.015 0.000 1.051 61 R CB 0.555 30.843 30.300 -0.020 0.000 1.652 61 R HN 0.792 nan 8.270 nan 0.000 0.517 62 M N 1.305 120.868 119.600 -0.062 0.000 2.252 62 M HA 0.211 4.691 4.480 0.000 0.000 0.333 62 M C -0.189 176.086 176.300 -0.041 0.000 1.111 62 M CA 0.193 55.457 55.300 -0.061 0.000 1.140 62 M CB 0.878 33.417 32.600 -0.102 0.000 1.538 62 M HN 0.724 nan 8.290 nan 0.000 0.448 63 A N 3.293 126.096 122.820 -0.030 0.000 2.366 63 A HA 0.380 4.700 4.320 0.000 0.000 0.250 63 A C 0.107 177.678 177.584 -0.022 0.000 1.099 63 A CA -0.021 52.003 52.037 -0.022 0.000 0.794 63 A CB -0.079 18.911 19.000 -0.017 0.000 1.056 63 A HN 0.958 nan 8.150 nan 0.000 0.499 64 S N 0.439 116.129 115.700 -0.017 0.000 2.564 64 S HA 0.254 4.724 4.470 0.000 0.000 0.278 64 S C 1.124 175.717 174.600 -0.012 0.000 1.333 64 S CA -0.600 57.592 58.200 -0.014 0.000 1.048 64 S CB 0.366 63.559 63.200 -0.012 0.000 0.900 64 S HN 0.429 nan 8.310 nan 0.000 0.505 65 I N 2.146 122.711 120.570 -0.009 0.000 2.264 65 I HA -0.202 3.969 4.170 0.000 0.000 0.248 65 I C 2.811 178.926 176.117 -0.004 0.000 1.111 65 I CA 1.737 63.034 61.300 -0.005 0.000 1.382 65 I CB -2.417 35.582 38.000 -0.002 0.000 1.060 65 I HN 0.891 nan 8.210 nan 0.000 0.418 66 A N 1.036 123.853 122.820 -0.005 0.000 1.892 66 A HA -0.298 4.022 4.320 0.000 0.000 0.218 66 A C 2.364 179.943 177.584 -0.008 0.000 1.188 66 A CA 2.441 54.475 52.037 -0.006 0.000 0.631 66 A CB -0.614 18.382 19.000 -0.006 0.000 0.822 66 A HN 0.318 nan 8.150 nan 0.000 0.447 67 K N 0.217 120.611 120.400 -0.010 0.000 2.057 67 K HA -0.042 4.278 4.320 0.000 0.000 0.207 67 K C 1.568 178.162 176.600 -0.011 0.000 1.049 67 K CA 1.770 58.049 56.287 -0.014 0.000 0.931 67 K CB -0.583 31.907 32.500 -0.017 0.000 0.714 67 K HN 0.542 nan 8.250 nan 0.000 0.440 68 I N 0.018 120.584 120.570 -0.007 0.000 2.353 68 I HA -0.202 3.968 4.170 0.000 0.000 0.248 68 I C 2.346 178.464 176.117 0.002 0.000 1.119 68 I CA 1.013 62.312 61.300 -0.002 0.000 1.417 68 I CB -0.202 37.798 38.000 -0.001 0.000 1.078 68 I HN 0.126 nan 8.210 nan 0.000 0.421 69 R N 0.558 121.059 120.500 0.001 0.000 2.081 69 R HA -0.199 4.141 4.340 0.000 0.000 0.235 69 R C 2.229 178.530 176.300 0.002 0.000 1.131 69 R CA 1.441 57.543 56.100 0.003 0.000 0.960 69 R CB -0.340 29.961 30.300 0.002 0.000 0.856 69 R HN 0.417 nan 8.270 nan 0.000 0.436 70 E N 1.133 121.332 120.200 -0.002 0.000 2.049 70 E HA -0.244 4.106 4.350 0.000 0.000 0.198 70 E C 1.877 178.475 176.600 -0.003 0.000 1.007 70 E CA 1.588 57.985 56.400 -0.005 0.000 0.809 70 E CB -0.089 29.604 29.700 -0.012 0.000 0.749 70 E HN 0.307 nan 8.360 nan 0.000 0.450 71 I N 0.300 120.869 120.570 -0.003 0.000 2.315 71 I HA -0.263 3.907 4.170 0.000 0.000 0.248 71 I C 2.621 178.746 176.117 0.014 0.000 1.117 71 I CA 0.806 62.107 61.300 0.003 0.000 1.404 71 I CB -0.179 37.822 38.000 0.001 0.000 1.071 71 I HN 0.250 nan 8.210 nan 0.000 0.419 72 M N -0.027 119.583 119.600 0.016 0.000 2.159 72 M HA -0.213 4.267 4.480 0.000 0.000 0.263 72 M C 1.890 178.202 176.300 0.021 0.000 1.063 72 M CA 1.823 57.137 55.300 0.023 0.000 1.110 72 M CB -0.398 32.214 32.600 0.021 0.000 1.374 72 M HN 0.172 nan 8.290 nan 0.000 0.411 73 E N 0.053 120.262 120.200 0.014 0.000 2.371 73 E HA -0.001 4.349 4.350 0.000 0.000 0.194 73 E C 1.842 178.450 176.600 0.013 0.000 1.012 73 E CA 0.607 57.014 56.400 0.012 0.000 0.860 73 E CB 0.044 29.749 29.700 0.008 0.000 0.811 73 E HN 0.463 nan 8.360 nan 0.000 0.502 74 A N 0.853 123.681 122.820 0.013 0.000 2.072 74 A HA 0.081 4.401 4.320 0.000 0.000 0.216 74 A C 1.071 178.667 177.584 0.021 0.000 1.156 74 A CA 0.490 52.535 52.037 0.013 0.000 0.701 74 A CB 0.106 19.110 19.000 0.007 0.000 0.816 74 A HN 0.131 nan 8.150 nan 0.000 0.458 75 V N -3.876 116.054 119.914 0.027 0.000 3.160 75 V HA 0.693 4.813 4.120 0.000 0.000 0.310 75 V C 0.534 176.652 176.094 0.040 0.000 1.181 75 V CA 0.112 62.433 62.300 0.035 0.000 1.047 75 V CB 1.498 33.346 31.823 0.042 0.000 1.068 75 V HN 0.415 nan 8.190 nan 0.000 0.441 76 S N 0.769 116.496 115.700 0.045 0.000 2.523 76 S HA 0.332 4.803 4.470 0.000 0.000 0.217 76 S C 0.671 175.312 174.600 0.069 0.000 0.996 76 S CA 0.259 58.488 58.200 0.048 0.000 0.921 76 S CB -0.600 62.624 63.200 0.040 0.000 0.829 76 S HN 1.050 nan 8.310 nan 0.000 0.495 77 I N -0.443 120.174 120.570 0.080 0.000 2.764 77 I HA 0.537 4.707 4.170 0.000 0.000 0.294 77 I C -2.831 173.369 176.117 0.139 0.000 1.045 77 I CA -2.662 58.706 61.300 0.114 0.000 1.340 77 I CB -0.296 37.764 38.000 0.100 0.000 1.436 77 I HN -0.193 nan 8.210 nan 0.000 0.567 78 P HA 0.065 nan 4.420 nan 0.000 0.266 78 P C -0.882 176.517 177.300 0.166 0.000 1.193 78 P CA -0.032 63.236 63.100 0.279 0.000 0.770 78 P CB 0.571 32.606 31.700 0.559 0.000 0.836 79 V N 4.279 124.285 119.914 0.153 0.000 2.487 79 V HA 0.395 4.515 4.120 0.000 0.000 0.298 79 V C 0.165 176.322 176.094 0.106 0.000 1.028 79 V CA -0.336 62.020 62.300 0.093 0.000 0.860 79 V CB 1.355 33.218 31.823 0.067 0.000 0.991 79 V HN 0.492 nan 8.190 nan 0.000 0.427 80 M N 3.623 123.265 119.600 0.070 0.000 2.537 80 M HA 0.869 5.349 4.480 0.000 0.000 0.324 80 M C -0.227 176.095 176.300 0.038 0.000 1.187 80 M CA -0.546 54.799 55.300 0.076 0.000 0.993 80 M CB 2.197 34.829 32.600 0.053 0.000 1.666 80 M HN 0.690 nan 8.290 nan 0.000 0.461 81 A N 1.779 124.609 122.820 0.017 0.000 2.449 81 A HA 0.680 5.000 4.320 0.000 0.000 0.302 81 A C -1.197 176.373 177.584 -0.023 0.000 1.048 81 A CA -0.901 51.133 52.037 -0.005 0.000 0.708 81 A CB 1.481 20.472 19.000 -0.015 0.000 1.274 81 A HN 0.818 nan 8.150 nan 0.000 0.410 82 K N 0.335 120.724 120.400 -0.019 0.000 2.118 82 K HA 0.621 4.941 4.320 0.000 0.000 0.264 82 K C -0.415 176.174 176.600 -0.018 0.000 1.000 82 K CA -0.461 55.814 56.287 -0.019 0.000 0.929 82 K CB 1.675 34.164 32.500 -0.018 0.000 1.021 82 K HN 0.748 nan 8.250 nan 0.000 0.463 83 V N -1.026 118.890 119.914 0.003 0.000 3.007 83 V HA 0.513 4.633 4.120 0.000 0.000 0.311 83 V C -0.506 175.614 176.094 0.044 0.000 1.120 83 V CA -1.380 60.928 62.300 0.014 0.000 0.980 83 V CB 1.733 33.584 31.823 0.047 0.000 1.033 83 V HN 0.677 nan 8.190 nan 0.000 0.429 84 R N 1.991 122.521 120.500 0.051 0.000 2.590 84 R HA 0.440 4.780 4.340 0.000 0.000 0.274 84 R C -0.057 176.295 176.300 0.087 0.000 1.061 84 R CA -0.265 55.880 56.100 0.075 0.000 1.081 84 R CB 0.536 30.909 30.300 0.122 0.000 0.984 84 R HN 0.710 nan 8.270 nan 0.000 0.448 85 I N 2.133 122.714 120.570 0.018 0.000 2.826 85 I HA -0.178 3.992 4.170 0.000 0.000 0.295 85 I C 1.497 177.582 176.117 -0.053 0.000 1.213 85 I CA 1.427 62.690 61.300 -0.062 0.000 1.436 85 I CB 0.360 38.241 38.000 -0.198 0.000 1.348 85 I HN 1.014 nan 8.210 nan 0.000 0.570 86 G N 4.335 113.107 108.800 -0.046 0.000 2.189 86 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 86 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 86 G C 0.512 175.437 174.900 0.042 0.000 0.975 86 G CA -0.075 45.023 45.100 -0.003 0.000 0.644 86 G HN 0.781 nan 8.290 nan 0.000 0.537 87 H N 1.126 120.216 119.070 0.033 0.000 3.045 87 H HA 0.395 4.951 4.556 0.000 0.000 0.254 87 H C 2.009 177.396 175.328 0.099 0.000 1.747 87 H CA 0.076 56.158 56.048 0.057 0.000 1.444 87 H CB -0.534 29.257 29.762 0.049 0.000 1.778 87 H HN 0.397 nan 8.280 nan 0.000 0.544 88 I N 1.956 122.662 120.570 0.226 0.000 2.151 88 I HA -0.360 3.810 4.170 0.000 0.000 0.243 88 I C 2.589 178.925 176.117 0.365 0.000 1.080 88 I CA 1.442 62.920 61.300 0.296 0.000 1.339 88 I CB -0.329 37.791 38.000 0.200 0.000 1.039 88 I HN 0.493 nan 8.210 nan 0.000 0.409 89 A N 0.597 123.635 122.820 0.362 0.000 1.892 89 A HA -0.266 4.054 4.320 0.000 0.000 0.218 89 A C 2.254 179.980 177.584 0.236 0.000 1.188 89 A CA 2.072 54.290 52.037 0.301 0.000 0.631 89 A CB -0.749 18.436 19.000 0.308 0.000 0.822 89 A HN 0.506 nan 8.150 nan 0.000 0.447 90 E N -0.371 119.930 120.200 0.169 0.000 2.070 90 E HA -0.189 4.161 4.350 0.000 0.000 0.197 90 E C 2.338 178.991 176.600 0.087 0.000 1.004 90 E CA 1.096 57.468 56.400 -0.048 0.000 0.805 90 E CB -0.345 29.188 29.700 -0.280 0.000 0.744 90 E HN 0.639 nan 8.360 nan 0.000 0.451 91 A N 1.736 124.675 122.820 0.197 0.000 1.902 91 A HA -0.199 4.121 4.320 0.000 0.000 0.217 91 A C 2.010 179.852 177.584 0.430 0.000 1.181 91 A CA 1.244 53.426 52.037 0.242 0.000 0.623 91 A CB -0.204 18.943 19.000 0.246 0.000 0.818 91 A HN -0.016 nan 8.150 nan 0.000 0.443 92 K N -0.117 120.569 120.400 0.477 0.000 2.026 92 K HA -0.077 4.243 4.320 0.000 0.000 0.208 92 K C 1.870 178.588 176.600 0.196 0.000 1.048 92 K CA 1.415 57.908 56.287 0.344 0.000 0.929 92 K CB -0.688 31.924 32.500 0.187 0.000 0.713 92 K HN 0.607 nan 8.250 nan 0.000 0.439 93 I N 0.786 121.441 120.570 0.141 0.000 2.163 93 I HA -0.305 3.865 4.170 0.000 0.000 0.243 93 I C 2.251 178.410 176.117 0.069 0.000 1.085 93 I CA 0.850 62.198 61.300 0.080 0.000 1.347 93 I CB -0.256 37.772 38.000 0.048 0.000 1.044 93 I HN 0.008 nan 8.210 nan 0.000 0.408 94 L N 0.630 121.894 121.223 0.069 0.000 2.046 94 L HA -0.237 4.103 4.340 0.000 0.000 0.208 94 L C 2.507 179.405 176.870 0.046 0.000 1.077 94 L CA 1.818 56.678 54.840 0.033 0.000 0.747 94 L CB -0.887 41.166 42.059 -0.010 0.000 0.896 94 L HN 0.288 nan 8.230 nan 0.000 0.432 95 E N -0.587 119.679 120.200 0.109 0.000 2.058 95 E HA -0.313 4.037 4.350 0.000 0.000 0.194 95 E C 2.063 178.709 176.600 0.076 0.000 0.997 95 E CA 1.480 57.954 56.400 0.124 0.000 0.801 95 E CB -0.026 29.841 29.700 0.278 0.000 0.746 95 E HN 0.438 nan 8.360 nan 0.000 0.450 96 E N 0.297 120.541 120.200 0.073 0.000 2.160 96 E HA -0.195 4.155 4.350 0.000 0.000 0.195 96 E C 1.910 178.528 176.600 0.029 0.000 0.991 96 E CA 0.895 57.320 56.400 0.043 0.000 0.810 96 E CB -0.294 29.430 29.700 0.040 0.000 0.742 96 E HN 0.336 nan 8.360 nan 0.000 0.466 97 L N -0.729 120.512 121.223 0.030 0.000 2.376 97 L HA 0.149 4.489 4.340 0.000 0.000 0.219 97 L C 1.501 178.381 176.870 0.016 0.000 1.133 97 L CA 1.733 56.584 54.840 0.019 0.000 0.816 97 L CB -0.173 41.895 42.059 0.016 0.000 0.933 97 L HN 0.331 nan 8.230 nan 0.000 0.449 98 G N -1.471 107.339 108.800 0.017 0.000 2.141 98 G HA2 -0.223 3.737 3.960 0.000 0.000 0.231 98 G HA3 -0.223 3.737 3.960 0.000 0.000 0.231 98 G C 0.339 175.247 174.900 0.014 0.000 0.984 98 G CA 0.120 45.227 45.100 0.011 0.000 0.660 98 G HN 0.251 nan 8.290 nan 0.000 0.525 99 V N 1.060 120.983 119.914 0.015 0.000 2.901 99 V HA 0.075 4.195 4.120 0.000 0.000 0.307 99 V C 1.534 177.653 176.094 0.042 0.000 1.084 99 V CA 1.141 63.457 62.300 0.026 0.000 1.184 99 V CB 0.924 32.750 31.823 0.004 0.000 0.941 99 V HN 0.385 nan 8.190 nan 0.000 0.493 100 D N 2.199 122.670 120.400 0.119 0.000 2.289 100 D HA 0.072 4.712 4.640 0.000 0.000 0.207 100 D C -0.163 176.320 176.300 0.305 0.000 0.966 100 D CA 1.270 55.401 54.000 0.219 0.000 0.868 100 D CB 0.416 41.443 40.800 0.378 0.000 0.943 100 D HN 0.365 nan 8.370 nan 0.000 0.514 101 F N 0.511 120.509 119.950 0.080 0.000 2.651 101 F HA 0.318 4.845 4.527 0.000 0.000 0.329 101 F C -0.906 174.796 175.800 -0.163 0.000 1.186 101 F CA -0.780 57.219 58.000 -0.002 0.000 1.046 101 F CB 1.430 40.458 39.000 0.047 0.000 1.296 101 F HN -0.340 nan 8.300 nan 0.000 0.497 102 I N 3.324 123.747 120.570 -0.245 0.000 2.396 102 I HA 0.239 4.409 4.170 0.000 0.000 0.292 102 I C -0.696 175.304 176.117 -0.196 0.000 0.999 102 I CA -0.365 60.677 61.300 -0.431 0.000 1.310 102 I CB 1.335 38.625 38.000 -1.184 0.000 1.404 102 I HN 0.426 nan 8.210 nan 0.000 0.496 103 D N 5.794 126.156 120.400 -0.063 0.000 2.453 103 D HA 0.089 4.729 4.640 0.000 0.000 0.238 103 D C -0.269 176.068 176.300 0.061 0.000 1.088 103 D CA -0.362 53.652 54.000 0.023 0.000 0.854 103 D CB 0.896 41.678 40.800 -0.030 0.000 1.076 103 D HN 0.440 nan 8.370 nan 0.000 0.533 104 E N 2.987 123.292 120.200 0.176 0.000 1.814 104 E HA 0.177 4.527 4.350 0.000 0.000 0.264 104 E C -0.564 176.091 176.600 0.090 0.000 1.179 104 E CA -0.273 56.231 56.400 0.173 0.000 0.972 104 E CB 0.113 29.963 29.700 0.249 0.000 1.077 104 E HN 0.428 nan 8.360 nan 0.000 0.417 105 S N 2.923 118.643 115.700 0.035 0.000 2.651 105 S HA 0.165 4.635 4.470 0.000 0.000 0.291 105 S C 0.810 175.410 174.600 0.001 0.000 1.141 105 S CA -0.746 57.453 58.200 -0.003 0.000 1.027 105 S CB 1.500 64.671 63.200 -0.049 0.000 1.043 105 S HN 0.503 nan 8.310 nan 0.000 0.530 106 E N 1.766 121.963 120.200 -0.005 0.000 2.479 106 E HA 0.000 4.350 4.350 0.000 0.000 0.193 106 E C 1.562 178.158 176.600 -0.007 0.000 1.049 106 E CA 0.611 57.009 56.400 -0.003 0.000 0.870 106 E CB -0.747 28.956 29.700 0.005 0.000 0.944 106 E HN 0.662 nan 8.360 nan 0.000 0.492 107 V N -1.163 118.742 119.914 -0.015 0.000 3.461 107 V HA 0.157 4.277 4.120 0.000 0.000 0.267 107 V C 0.402 176.492 176.094 -0.006 0.000 1.186 107 V CA 0.093 62.386 62.300 -0.012 0.000 1.154 107 V CB -0.462 31.350 31.823 -0.019 0.000 0.802 107 V HN 0.001 nan 8.190 nan 0.000 0.474 108 L N 0.703 121.924 121.223 -0.004 0.000 2.334 108 L HA 0.549 4.889 4.340 0.000 0.000 0.273 108 L C 0.651 177.525 176.870 0.006 0.000 1.013 108 L CA -0.049 54.792 54.840 0.002 0.000 0.816 108 L CB 1.542 43.603 42.059 0.003 0.000 1.278 108 L HN 0.061 nan 8.230 nan 0.000 0.431 109 T N 4.414 118.975 114.554 0.011 0.000 2.708 109 T HA 0.063 4.413 4.350 0.000 0.000 0.271 109 T C -2.311 172.401 174.700 0.019 0.000 0.985 109 T CA -0.427 61.681 62.100 0.014 0.000 1.229 109 T CB -0.415 68.464 68.868 0.019 0.000 0.934 109 T HN 0.302 nan 8.240 nan 0.000 0.522 110 P HA 0.113 nan 4.420 nan 0.000 0.264 110 P C 0.231 177.536 177.300 0.008 0.000 1.183 110 P CA -0.054 63.041 63.100 -0.009 0.000 0.763 110 P CB 0.524 32.202 31.700 -0.037 0.000 0.807 111 A N 2.631 125.461 122.820 0.016 0.000 1.956 111 A HA 0.036 4.356 4.320 0.000 0.000 0.212 111 A C 0.845 178.411 177.584 -0.029 0.000 1.188 111 A CA 1.013 53.057 52.037 0.010 0.000 0.675 111 A CB -0.149 18.868 19.000 0.028 0.000 0.845 111 A HN 0.492 nan 8.150 nan 0.000 0.455 112 D N -0.939 119.441 120.400 -0.034 0.000 2.256 112 D HA 0.318 4.958 4.640 0.000 0.000 0.246 112 D C -0.762 175.517 176.300 -0.035 0.000 1.042 112 D CA -0.291 53.705 54.000 -0.007 0.000 0.841 112 D CB 1.909 42.728 40.800 0.033 0.000 1.223 112 D HN 0.063 nan 8.370 nan 0.000 0.470 113 D N 1.940 122.333 120.400 -0.012 0.000 2.354 113 D HA 0.087 4.727 4.640 0.000 0.000 0.209 113 D C 1.277 177.523 176.300 -0.091 0.000 1.015 113 D CA 0.737 54.711 54.000 -0.044 0.000 0.867 113 D CB 0.538 41.324 40.800 -0.024 0.000 0.933 113 D HN 0.254 nan 8.370 nan 0.000 0.520 114 R N -1.349 119.077 120.500 -0.123 0.000 2.437 114 R HA 0.188 4.528 4.340 0.000 0.000 0.184 114 R C -0.096 175.934 176.300 -0.450 0.000 0.850 114 R CA 0.087 55.965 56.100 -0.370 0.000 1.073 114 R CB 0.408 30.305 30.300 -0.670 0.000 1.336 114 R HN 0.037 nan 8.270 nan 0.000 0.640 115 F N 0.731 120.686 119.950 0.009 0.000 2.403 115 F HA 0.406 4.933 4.527 0.000 0.000 0.326 115 F C 1.162 176.967 175.800 0.009 0.000 1.081 115 F CA -0.611 57.423 58.000 0.057 0.000 1.041 115 F CB 0.696 39.715 39.000 0.031 0.000 1.234 115 F HN -0.143 nan 8.300 nan 0.000 0.503 116 H N 0.380 119.544 119.070 0.158 0.000 2.748 116 H HA 0.511 5.067 4.556 0.000 0.000 0.315 116 H C -0.407 174.944 175.328 0.038 0.000 1.429 116 H CA -0.903 55.180 56.048 0.058 0.000 1.444 116 H CB 1.795 31.557 29.762 -0.000 0.000 1.827 116 H HN 0.310 nan 8.280 nan 0.000 0.754 117 I N 1.715 122.333 120.570 0.079 0.000 2.529 117 I HA -0.103 4.067 4.170 0.000 0.000 0.284 117 I C 0.754 176.826 176.117 -0.075 0.000 1.082 117 I CA -0.175 61.109 61.300 -0.028 0.000 1.406 117 I CB 0.249 38.132 38.000 -0.196 0.000 1.405 117 I HN 0.370 nan 8.210 nan 0.000 0.548 118 N N 5.931 124.642 118.700 0.018 0.000 2.466 118 N HA 0.032 4.772 4.740 0.000 0.000 0.263 118 N C 0.536 176.053 175.510 0.011 0.000 1.178 118 N CA 0.133 53.206 53.050 0.037 0.000 0.983 118 N CB 0.388 38.941 38.487 0.110 0.000 1.331 118 N HN 0.409 nan 8.380 nan 0.000 0.500 119 K N 1.478 121.725 120.400 -0.255 0.000 2.442 119 K HA -0.098 4.222 4.320 0.000 0.000 0.198 119 K C 0.790 177.391 176.600 0.002 0.000 1.042 119 K CA 0.890 56.964 56.287 -0.355 0.000 0.958 119 K CB 0.005 32.115 32.500 -0.651 0.000 0.766 119 K HN 0.626 nan 8.250 nan 0.000 0.474 120 H N 0.793 119.936 119.070 0.121 0.000 2.421 120 H HA -0.041 4.515 4.556 0.000 0.000 0.298 120 H C 1.642 177.063 175.328 0.155 0.000 1.087 120 H CA 0.896 57.025 56.048 0.134 0.000 1.330 120 H CB 0.209 30.008 29.762 0.060 0.000 1.388 120 H HN 0.124 nan 8.280 nan 0.000 0.526 121 E N 0.452 120.808 120.200 0.261 0.000 2.265 121 E HA -0.089 4.261 4.350 0.000 0.000 0.196 121 E C -0.033 176.558 176.600 -0.015 0.000 0.996 121 E CA 0.569 57.015 56.400 0.076 0.000 0.832 121 E CB -0.120 29.551 29.700 -0.049 0.000 0.756 121 E HN 0.368 nan 8.360 nan 0.000 0.491 122 F N 0.256 120.279 119.950 0.120 0.000 2.370 122 F HA 0.183 4.710 4.527 0.000 0.000 0.319 122 F C 1.872 177.751 175.800 0.132 0.000 1.129 122 F CA -0.301 57.795 58.000 0.160 0.000 1.109 122 F CB 0.926 40.118 39.000 0.320 0.000 1.262 122 F HN -0.355 nan 8.300 nan 0.000 0.534 123 K N 0.186 120.752 120.400 0.276 0.000 2.335 123 K HA 0.147 4.467 4.320 0.000 0.000 0.195 123 K C -0.161 176.512 176.600 0.122 0.000 1.058 123 K CA 0.139 56.519 56.287 0.154 0.000 0.988 123 K CB 0.847 33.395 32.500 0.080 0.000 0.880 123 K HN 0.357 nan 8.250 nan 0.000 0.513 124 V N 3.684 123.688 119.914 0.152 0.000 2.649 124 V HA 0.212 4.332 4.120 0.000 0.000 0.292 124 V C -2.470 173.580 176.094 -0.073 0.000 1.055 124 V CA -2.410 59.882 62.300 -0.015 0.000 1.023 124 V CB 1.124 32.909 31.823 -0.063 0.000 0.992 124 V HN 0.052 nan 8.190 nan 0.000 0.480 125 P HA 0.246 nan 4.420 nan 0.000 0.274 125 P C -1.246 175.761 177.300 -0.489 0.000 1.231 125 P CA 0.043 62.867 63.100 -0.459 0.000 0.790 125 P CB 0.627 31.761 31.700 -0.943 0.000 0.951 126 F N 0.237 120.105 119.950 -0.137 0.000 2.538 126 F HA 0.475 5.002 4.527 0.000 0.000 0.325 126 F C 0.246 176.242 175.800 0.326 0.000 1.066 126 F CA -0.846 57.201 58.000 0.078 0.000 0.946 126 F CB 2.242 41.226 39.000 -0.027 0.000 1.199 126 F HN 0.038 nan 8.300 nan 0.000 0.473 127 V N 2.947 123.140 119.914 0.465 0.000 2.588 127 V HA 0.703 4.823 4.120 0.000 0.000 0.304 127 V C -1.299 174.890 176.094 0.158 0.000 1.042 127 V CA -0.439 62.020 62.300 0.264 0.000 0.877 127 V CB 1.119 32.990 31.823 0.081 0.000 0.996 127 V HN 0.903 nan 8.190 nan 0.000 0.425 128 C N 4.127 123.488 119.300 0.102 0.000 2.848 128 C HA 0.913 5.373 4.460 0.000 0.000 0.317 128 C C 0.754 175.749 174.990 0.007 0.000 1.260 128 C CA -0.443 58.612 59.018 0.062 0.000 1.656 128 C CB 1.534 29.314 27.740 0.067 0.000 2.174 128 C HN 1.162 nan 8.230 nan 0.000 0.479 129 G N 0.122 108.922 108.800 -0.000 0.000 2.477 129 G HA2 0.732 4.692 3.960 0.000 0.000 0.304 129 G HA3 0.732 4.692 3.960 0.000 0.000 0.304 129 G C -0.862 174.028 174.900 -0.016 0.000 1.175 129 G CA 0.091 45.180 45.100 -0.019 0.000 0.907 129 G HN 1.399 nan 8.290 nan 0.000 0.509 130 A N 0.795 123.599 122.820 -0.026 0.000 2.604 130 A HA 0.713 5.034 4.320 0.000 0.000 0.295 130 A C 0.216 177.736 177.584 -0.106 0.000 1.067 130 A CA -0.720 51.284 52.037 -0.056 0.000 0.683 130 A CB 1.444 20.423 19.000 -0.035 0.000 1.281 130 A HN 0.616 nan 8.150 nan 0.000 0.407 131 R N 0.208 120.582 120.500 -0.210 0.000 2.404 131 R HA 0.215 4.555 4.340 0.000 0.000 0.237 131 R C -0.442 175.664 176.300 -0.324 0.000 0.907 131 R CA 0.735 56.532 56.100 -0.505 0.000 1.063 131 R CB 0.667 30.552 30.300 -0.691 0.000 1.134 131 R HN 0.894 nan 8.270 nan 0.000 0.529 132 D N -1.574 118.737 120.400 -0.147 0.000 2.738 132 D HA -0.078 4.562 4.640 0.000 0.000 0.308 132 D C 0.208 176.489 176.300 -0.033 0.000 1.311 132 D CA -0.672 53.288 54.000 -0.067 0.000 0.799 132 D CB 0.513 41.272 40.800 -0.068 0.000 1.332 132 D HN -0.158 nan 8.370 nan 0.000 0.441 133 L N 1.380 122.604 121.223 0.003 0.000 2.079 133 L HA 0.101 4.441 4.340 0.000 0.000 0.210 133 L C 2.346 179.207 176.870 -0.015 0.000 1.081 133 L CA 2.883 57.735 54.840 0.020 0.000 0.752 133 L CB -0.924 41.181 42.059 0.076 0.000 0.896 133 L HN 0.729 nan 8.230 nan 0.000 0.433 134 G N -0.375 108.393 108.800 -0.055 0.000 2.459 134 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 134 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 134 G C 1.329 176.183 174.900 -0.077 0.000 1.183 134 G CA 0.878 45.925 45.100 -0.089 0.000 0.776 134 G HN 0.673 nan 8.290 nan 0.000 0.552 135 E N 0.430 120.582 120.200 -0.079 0.000 2.230 135 E HA 0.296 4.646 4.350 0.000 0.000 0.192 135 E C 2.564 179.120 176.600 -0.073 0.000 0.987 135 E CA 0.703 57.050 56.400 -0.088 0.000 0.841 135 E CB -0.285 29.357 29.700 -0.095 0.000 0.783 135 E HN 0.331 nan 8.360 nan 0.000 0.481 136 A N 1.640 124.434 122.820 -0.044 0.000 1.883 136 A HA -0.148 4.172 4.320 0.000 0.000 0.217 136 A C 2.197 179.777 177.584 -0.007 0.000 1.186 136 A CA 1.187 53.216 52.037 -0.013 0.000 0.624 136 A CB -0.527 18.480 19.000 0.012 0.000 0.822 136 A HN 0.242 nan 8.150 nan 0.000 0.444 137 L N -0.339 120.877 121.223 -0.011 0.000 2.093 137 L HA -0.077 4.264 4.340 0.000 0.000 0.208 137 L C 2.599 179.452 176.870 -0.029 0.000 1.085 137 L CA 1.608 56.444 54.840 -0.006 0.000 0.755 137 L CB -0.878 41.177 42.059 -0.007 0.000 0.904 137 L HN 0.359 nan 8.230 nan 0.000 0.435 138 R N -1.231 119.234 120.500 -0.059 0.000 2.066 138 R HA -0.153 4.187 4.340 0.000 0.000 0.232 138 R C 2.313 178.553 176.300 -0.101 0.000 1.131 138 R CA 1.024 57.075 56.100 -0.081 0.000 0.955 138 R CB -0.257 29.977 30.300 -0.111 0.000 0.851 138 R HN 0.123 nan 8.270 nan 0.000 0.432 139 R N 0.905 121.332 120.500 -0.122 0.000 2.103 139 R HA -0.087 4.253 4.340 0.000 0.000 0.242 139 R C 2.084 178.351 176.300 -0.055 0.000 1.142 139 R CA 1.425 57.447 56.100 -0.130 0.000 0.960 139 R CB -0.537 29.707 30.300 -0.094 0.000 0.858 139 R HN 0.253 nan 8.270 nan 0.000 0.439 140 I N -0.390 120.177 120.570 -0.005 0.000 2.315 140 I HA -0.231 3.939 4.170 0.000 0.000 0.248 140 I C 2.147 178.257 176.117 -0.011 0.000 1.117 140 I CA 1.258 62.584 61.300 0.043 0.000 1.404 140 I CB -0.356 37.690 38.000 0.077 0.000 1.071 140 I HN 0.186 nan 8.210 nan 0.000 0.419 141 A N 0.493 123.302 122.820 -0.019 0.000 2.070 141 A HA -0.181 4.139 4.320 0.000 0.000 0.220 141 A C 2.055 179.681 177.584 0.069 0.000 1.159 141 A CA 1.408 53.449 52.037 0.007 0.000 0.656 141 A CB -0.486 18.511 19.000 -0.005 0.000 0.800 141 A HN 0.499 nan 8.150 nan 0.000 0.453 142 E N -1.849 118.332 120.200 -0.031 0.000 2.478 142 E HA 0.264 4.614 4.350 0.000 0.000 0.194 142 E C 1.164 177.479 176.600 -0.475 0.000 1.045 142 E CA 0.347 56.692 56.400 -0.092 0.000 0.868 142 E CB 0.066 29.703 29.700 -0.104 0.000 0.885 142 E HN 0.701 nan 8.360 nan 0.000 0.505 143 G N 0.999 109.544 108.800 -0.425 0.000 2.260 143 G HA2 -0.192 3.768 3.960 0.000 0.000 0.179 143 G HA3 -0.192 3.768 3.960 0.000 0.000 0.179 143 G C 0.429 175.356 174.900 0.044 0.000 1.002 143 G CA -0.317 44.502 45.100 -0.468 0.000 0.677 143 G HN 0.409 nan 8.290 nan 0.000 0.486 144 A N 0.597 123.456 122.820 0.064 0.000 2.566 144 A HA 0.600 4.920 4.320 0.000 0.000 0.245 144 A C 1.563 179.369 177.584 0.369 0.000 1.056 144 A CA 1.509 53.668 52.037 0.203 0.000 0.757 144 A CB 0.487 19.570 19.000 0.137 0.000 0.979 144 A HN 1.797 nan 8.150 nan 0.000 0.508 145 A N 2.689 125.706 122.820 0.327 0.000 2.267 145 A HA 0.498 4.818 4.320 0.000 0.000 0.213 145 A C 0.662 178.363 177.584 0.195 0.000 1.192 145 A CA 0.936 53.078 52.037 0.176 0.000 0.851 145 A CB -0.057 18.952 19.000 0.015 0.000 0.881 145 A HN 1.104 nan 8.150 nan 0.000 0.494 146 M N 0.366 120.112 119.600 0.243 0.000 2.365 146 M HA 0.479 4.959 4.480 0.000 0.000 0.288 146 M C -2.506 173.862 176.300 0.115 0.000 1.152 146 M CA -0.599 54.781 55.300 0.135 0.000 0.948 146 M CB 1.481 34.091 32.600 0.016 0.000 1.729 146 M HN -0.058 nan 8.290 nan 0.000 0.487 147 I N 4.077 124.704 120.570 0.094 0.000 2.562 147 I HA 0.587 4.757 4.170 0.000 0.000 0.301 147 I C -0.492 175.682 176.117 0.095 0.000 1.003 147 I CA -0.478 60.872 61.300 0.083 0.000 1.127 147 I CB 2.050 40.102 38.000 0.085 0.000 1.304 147 I HN 0.786 nan 8.210 nan 0.000 0.446 148 R N 2.150 122.682 120.500 0.054 0.000 2.532 148 R HA 0.581 4.921 4.340 0.000 0.000 0.297 148 R C -1.214 175.115 176.300 0.048 0.000 0.984 148 R CA -0.546 55.603 56.100 0.082 0.000 0.884 148 R CB 1.151 31.403 30.300 -0.080 0.000 1.182 148 R HN 0.479 nan 8.270 nan 0.000 0.442 149 T N 4.845 119.453 114.554 0.090 0.000 2.738 149 T HA 0.107 4.457 4.350 0.000 0.000 0.294 149 T C -0.039 174.716 174.700 0.091 0.000 0.914 149 T CA -0.389 61.761 62.100 0.083 0.000 1.052 149 T CB 0.261 69.186 68.868 0.094 0.000 0.897 149 T HN 0.572 nan 8.240 nan 0.000 0.522 150 K N 2.231 122.687 120.400 0.093 0.000 2.126 150 K HA 0.725 5.045 4.320 0.000 0.000 0.257 150 K C 0.570 177.280 176.600 0.183 0.000 1.007 150 K CA -0.941 55.401 56.287 0.091 0.000 0.928 150 K CB 1.045 33.572 32.500 0.044 0.000 1.013 150 K HN 0.509 nan 8.250 nan 0.000 0.473 151 G N 0.867 109.710 108.800 0.072 0.000 3.340 151 G HA2 0.216 4.177 3.960 0.000 0.000 0.176 151 G HA3 0.216 4.177 3.960 0.000 0.000 0.176 151 G C -1.224 173.684 174.900 0.014 0.000 1.103 151 G CA -0.699 44.402 45.100 0.001 0.000 0.779 151 G HN 0.641 nan 8.290 nan 0.000 0.673 152 E N 0.853 121.046 120.200 -0.013 0.000 2.092 152 E HA 0.531 4.881 4.350 0.000 0.000 0.271 152 E C -0.069 176.530 176.600 -0.002 0.000 0.919 152 E CA -0.534 55.864 56.400 -0.003 0.000 0.760 152 E CB 1.721 31.415 29.700 -0.011 0.000 1.106 152 E HN 0.585 nan 8.360 nan 0.000 0.408 153 A N 2.564 125.385 122.820 0.001 0.000 2.498 153 A HA 0.399 4.719 4.320 0.000 0.000 0.239 153 A C 1.222 178.809 177.584 0.004 0.000 1.068 153 A CA 0.545 52.582 52.037 0.000 0.000 0.766 153 A CB -0.186 18.812 19.000 -0.004 0.000 1.003 153 A HN 0.865 nan 8.150 nan 0.000 0.497 154 G N 1.855 110.661 108.800 0.009 0.000 2.366 154 G HA2 -0.170 3.790 3.960 0.000 0.000 0.299 154 G HA3 -0.170 3.790 3.960 0.000 0.000 0.299 154 G C 0.569 175.473 174.900 0.007 0.000 1.020 154 G CA 1.369 46.476 45.100 0.012 0.000 1.026 154 G HN 2.144 nan 8.290 nan 0.000 0.512 155 T N -4.367 110.188 114.554 0.003 0.000 2.986 155 T HA 0.464 4.814 4.350 0.000 0.000 0.264 155 T C 2.147 176.845 174.700 -0.003 0.000 0.964 155 T CA 1.323 63.423 62.100 -0.001 0.000 0.895 155 T CB 0.611 69.476 68.868 -0.005 0.000 1.163 155 T HN 2.073 nan 8.240 nan 0.000 0.517 156 G N 1.972 110.770 108.800 -0.004 0.000 2.153 156 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 156 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 156 G C -0.103 174.789 174.900 -0.012 0.000 0.994 156 G CA 0.143 45.239 45.100 -0.006 0.000 0.698 156 G HN 0.750 nan 8.290 nan 0.000 0.521 157 N N 0.039 118.729 118.700 -0.016 0.000 2.518 157 N HA 0.425 5.165 4.740 0.000 0.000 0.254 157 N C 1.443 176.933 175.510 -0.033 0.000 0.979 157 N CA 0.095 53.131 53.050 -0.023 0.000 0.930 157 N CB 1.642 40.115 38.487 -0.023 0.000 1.152 157 N HN 0.484 nan 8.380 nan 0.000 0.505 158 V N 1.921 121.814 119.914 -0.034 0.000 3.305 158 V HA -0.050 4.070 4.120 0.000 0.000 0.269 158 V C 2.134 178.189 176.094 -0.065 0.000 1.157 158 V CA 0.763 63.036 62.300 -0.045 0.000 1.157 158 V CB -0.781 31.018 31.823 -0.040 0.000 0.772 158 V HN 0.383 nan 8.190 nan 0.000 0.498 159 V N 1.029 120.905 119.914 -0.063 0.000 2.250 159 V HA -0.314 3.806 4.120 0.000 0.000 0.253 159 V C 2.903 178.915 176.094 -0.137 0.000 1.065 159 V CA 2.903 65.155 62.300 -0.079 0.000 1.039 159 V CB -0.361 31.425 31.823 -0.061 0.000 0.647 159 V HN 0.661 nan 8.190 nan 0.000 0.446 160 E N -0.068 120.029 120.200 -0.172 0.000 2.106 160 E HA -0.118 4.232 4.350 0.000 0.000 0.192 160 E C 2.277 178.614 176.600 -0.438 0.000 0.984 160 E CA 1.434 57.624 56.400 -0.351 0.000 0.806 160 E CB -0.717 28.816 29.700 -0.278 0.000 0.750 160 E HN 0.711 nan 8.360 nan 0.000 0.458 161 A N 1.066 123.763 122.820 -0.205 0.000 1.902 161 A HA -0.152 4.168 4.320 0.000 0.000 0.217 161 A C 2.631 180.157 177.584 -0.098 0.000 1.181 161 A CA 1.579 53.549 52.037 -0.112 0.000 0.623 161 A CB -0.732 18.236 19.000 -0.053 0.000 0.818 161 A HN 0.135 nan 8.150 nan 0.000 0.443 162 V N 0.359 120.212 119.914 -0.102 0.000 2.261 162 V HA -0.306 3.814 4.120 0.000 0.000 0.246 162 V C 2.525 178.580 176.094 -0.066 0.000 1.047 162 V CA 2.447 64.704 62.300 -0.071 0.000 1.015 162 V CB -0.751 31.035 31.823 -0.062 0.000 0.642 162 V HN 0.709 nan 8.190 nan 0.000 0.446 163 K N -0.341 119.989 120.400 -0.117 0.000 2.032 163 K HA -0.286 4.034 4.320 0.000 0.000 0.218 163 K C 2.111 178.735 176.600 0.040 0.000 1.054 163 K CA 2.572 58.812 56.287 -0.079 0.000 0.941 163 K CB -0.388 32.012 32.500 -0.167 0.000 0.720 163 K HN 0.700 nan 8.250 nan 0.000 0.449 164 H N -0.998 118.069 119.070 -0.005 0.000 2.389 164 H HA -0.102 4.454 4.556 0.000 0.000 0.299 164 H C 2.109 177.436 175.328 -0.001 0.000 1.081 164 H CA 1.080 57.128 56.048 -0.001 0.000 1.345 164 H CB 0.009 29.770 29.762 -0.001 0.000 1.393 164 H HN 0.219 nan 8.280 nan 0.000 0.520 165 M N 1.193 120.856 119.600 0.105 0.000 2.132 165 M HA -0.114 4.366 4.480 0.000 0.000 0.263 165 M C 1.971 178.290 176.300 0.030 0.000 1.065 165 M CA 1.511 56.839 55.300 0.047 0.000 1.122 165 M CB -0.099 32.501 32.600 -0.001 0.000 1.365 165 M HN 0.002 nan 8.290 nan 0.000 0.411 166 R N -0.976 119.539 120.500 0.024 0.000 2.081 166 R HA -0.149 4.191 4.340 0.000 0.000 0.235 166 R C 2.330 178.651 176.300 0.035 0.000 1.131 166 R CA 1.530 57.640 56.100 0.017 0.000 0.960 166 R CB -0.497 29.809 30.300 0.010 0.000 0.856 166 R HN 0.258 nan 8.270 nan 0.000 0.436 167 R N 1.079 121.616 120.500 0.060 0.000 2.082 167 R HA -0.123 4.217 4.340 0.000 0.000 0.234 167 R C 2.021 178.354 176.300 0.056 0.000 1.136 167 R CA 1.735 57.874 56.100 0.066 0.000 0.935 167 R CB -1.021 29.334 30.300 0.092 0.000 0.842 167 R HN 0.033 nan 8.270 nan 0.000 0.430 168 V N 0.766 120.713 119.914 0.055 0.000 2.255 168 V HA -0.323 3.797 4.120 0.000 0.000 0.247 168 V C 2.445 178.565 176.094 0.044 0.000 1.051 168 V CA 2.217 64.546 62.300 0.048 0.000 1.018 168 V CB -0.466 31.384 31.823 0.045 0.000 0.641 168 V HN 0.346 nan 8.190 nan 0.000 0.445 169 M N -0.597 119.022 119.600 0.031 0.000 2.108 169 M HA -0.213 4.268 4.480 0.000 0.000 0.261 169 M C 2.176 178.488 176.300 0.019 0.000 1.066 169 M CA 1.870 57.181 55.300 0.019 0.000 1.107 169 M CB -1.243 31.359 32.600 0.003 0.000 1.356 169 M HN 0.559 nan 8.290 nan 0.000 0.406 170 E N 0.454 120.668 120.200 0.023 0.000 2.023 170 E HA -0.243 4.107 4.350 0.000 0.000 0.196 170 E C 1.962 178.573 176.600 0.018 0.000 1.003 170 E CA 1.551 57.962 56.400 0.018 0.000 0.809 170 E CB -0.024 29.691 29.700 0.025 0.000 0.755 170 E HN 0.591 nan 8.360 nan 0.000 0.449 171 Q N 0.314 120.141 119.800 0.046 0.000 2.061 171 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 171 Q C 2.433 178.456 176.000 0.038 0.000 0.984 171 Q CA 1.818 57.663 55.803 0.069 0.000 0.846 171 Q CB -0.208 28.626 28.738 0.160 0.000 0.902 171 Q HN 0.430 nan 8.270 nan 0.000 0.421 172 I N 0.757 121.355 120.570 0.046 0.000 2.091 172 I HA -0.352 3.818 4.170 0.000 0.000 0.239 172 I C 2.421 178.541 176.117 0.005 0.000 1.061 172 I CA 1.402 62.723 61.300 0.036 0.000 1.317 172 I CB -0.344 37.678 38.000 0.036 0.000 1.031 172 I HN 0.167 nan 8.210 nan 0.000 0.401 173 K N 0.459 120.859 120.400 -0.000 0.000 2.052 173 K HA -0.295 4.025 4.320 0.000 0.000 0.215 173 K C 2.196 178.774 176.600 -0.037 0.000 1.053 173 K CA 1.974 58.254 56.287 -0.012 0.000 0.934 173 K CB -0.140 32.354 32.500 -0.009 0.000 0.717 173 K HN 0.341 nan 8.250 nan 0.000 0.450 174 Q N -0.312 119.450 119.800 -0.063 0.000 2.002 174 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 174 Q C 2.087 177.998 176.000 -0.148 0.000 0.988 174 Q CA 1.820 57.551 55.803 -0.119 0.000 0.843 174 Q CB -0.199 28.430 28.738 -0.181 0.000 0.908 174 Q HN 0.127 nan 8.270 nan 0.000 0.420 175 V N 0.937 120.753 119.914 -0.164 0.000 2.439 175 V HA -0.314 3.806 4.120 0.000 0.000 0.253 175 V C 2.149 178.208 176.094 -0.059 0.000 1.074 175 V CA 2.176 64.400 62.300 -0.127 0.000 1.076 175 V CB -0.857 30.954 31.823 -0.020 0.000 0.664 175 V HN 0.506 nan 8.190 nan 0.000 0.461 176 T N -0.892 113.638 114.554 -0.039 0.000 2.849 176 T HA -0.179 4.171 4.350 0.000 0.000 0.270 176 T C 1.371 176.057 174.700 -0.023 0.000 1.066 176 T CA 1.274 63.363 62.100 -0.018 0.000 1.130 176 T CB -0.174 68.689 68.868 -0.009 0.000 0.864 176 T HN 0.499 nan 8.240 nan 0.000 0.481 177 K N 0.241 120.617 120.400 -0.041 0.000 2.699 177 K HA 0.350 4.670 4.320 0.000 0.000 0.210 177 K C -0.302 176.269 176.600 -0.047 0.000 1.076 177 K CA -0.135 56.129 56.287 -0.037 0.000 1.109 177 K CB 0.384 32.863 32.500 -0.036 0.000 0.862 177 K HN 0.333 nan 8.250 nan 0.000 0.470 178 M N 0.912 120.480 119.600 -0.053 0.000 2.478 178 M HA 0.237 4.717 4.480 0.000 0.000 0.327 178 M C 0.019 176.305 176.300 -0.024 0.000 1.187 178 M CA -0.625 54.644 55.300 -0.053 0.000 1.022 178 M CB 1.464 34.016 32.600 -0.080 0.000 1.629 178 M HN -0.084 nan 8.290 nan 0.000 0.461 179 E N 1.158 121.348 120.200 -0.016 0.000 2.313 179 E HA 0.056 4.406 4.350 0.000 0.000 0.272 179 E C 0.004 176.607 176.600 0.004 0.000 1.038 179 E CA -0.016 56.381 56.400 -0.005 0.000 0.863 179 E CB 1.151 30.849 29.700 -0.004 0.000 1.060 179 E HN 0.651 nan 8.360 nan 0.000 0.402 180 D N 1.874 122.279 120.400 0.008 0.000 2.192 180 D HA -0.273 4.368 4.640 0.000 0.000 0.189 180 D C 1.580 177.891 176.300 0.019 0.000 1.007 180 D CA 2.244 56.252 54.000 0.014 0.000 0.859 180 D CB 0.298 41.105 40.800 0.011 0.000 0.936 180 D HN 0.553 nan 8.370 nan 0.000 0.447 181 E N 0.668 120.877 120.200 0.015 0.000 2.209 181 E HA -0.243 4.107 4.350 0.000 0.000 0.196 181 E C 1.732 178.348 176.600 0.026 0.000 0.993 181 E CA 1.250 57.661 56.400 0.018 0.000 0.819 181 E CB -0.526 29.181 29.700 0.013 0.000 0.745 181 E HN 0.566 nan 8.360 nan 0.000 0.477 182 E N 0.078 120.292 120.200 0.023 0.000 2.158 182 E HA -0.050 4.300 4.350 0.000 0.000 0.191 182 E C 2.091 178.731 176.600 0.066 0.000 0.982 182 E CA 0.320 56.738 56.400 0.030 0.000 0.823 182 E CB -0.014 29.685 29.700 -0.002 0.000 0.766 182 E HN 0.100 nan 8.360 nan 0.000 0.468 183 L N 0.567 121.825 121.223 0.057 0.000 1.994 183 L HA -0.171 4.169 4.340 0.000 0.000 0.208 183 L C 2.325 179.258 176.870 0.105 0.000 1.071 183 L CA 1.331 56.226 54.840 0.092 0.000 0.745 183 L CB -0.653 41.441 42.059 0.057 0.000 0.892 183 L HN 0.005 nan 8.230 nan 0.000 0.431 184 V N -0.498 119.454 119.914 0.063 0.000 2.392 184 V HA -0.320 3.800 4.120 0.000 0.000 0.249 184 V C 2.637 178.761 176.094 0.050 0.000 1.059 184 V CA 1.638 63.965 62.300 0.045 0.000 1.051 184 V CB -1.034 30.805 31.823 0.027 0.000 0.658 184 V HN 0.536 nan 8.190 nan 0.000 0.455 185 A N -1.150 121.711 122.820 0.067 0.000 1.873 185 A HA -0.239 4.081 4.320 0.000 0.000 0.215 185 A C 2.164 179.810 177.584 0.103 0.000 1.186 185 A CA 1.836 53.914 52.037 0.069 0.000 0.616 185 A CB -0.788 18.254 19.000 0.069 0.000 0.823 185 A HN 0.570 nan 8.150 nan 0.000 0.442 186 Y N 1.133 121.431 120.300 -0.004 0.000 2.165 186 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 186 Y C 2.499 178.395 175.900 -0.006 0.000 1.155 186 Y CA 1.166 59.264 58.100 -0.004 0.000 1.164 186 Y CB -0.903 37.555 38.460 -0.002 0.000 0.978 186 Y HN 0.241 nan 8.280 nan 0.000 0.513 187 G N -0.065 108.736 108.800 0.003 0.000 2.469 187 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 187 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 187 G C 1.798 176.628 174.900 -0.116 0.000 1.150 187 G CA 1.169 46.221 45.100 -0.080 0.000 0.763 187 G HN 0.432 nan 8.290 nan 0.000 0.561 188 K N 0.466 120.825 120.400 -0.069 0.000 2.026 188 K HA -0.102 4.218 4.320 0.000 0.000 0.208 188 K C 2.334 178.874 176.600 -0.099 0.000 1.048 188 K CA 1.603 57.852 56.287 -0.064 0.000 0.929 188 K CB -0.264 32.219 32.500 -0.029 0.000 0.713 188 K HN 0.450 nan 8.250 nan 0.000 0.439 189 E N 0.847 120.976 120.200 -0.120 0.000 2.033 189 E HA -0.208 4.142 4.350 0.000 0.000 0.199 189 E C 1.834 178.305 176.600 -0.214 0.000 1.011 189 E CA 1.983 58.299 56.400 -0.140 0.000 0.815 189 E CB -0.221 29.415 29.700 -0.107 0.000 0.755 189 E HN 0.587 nan 8.360 nan 0.000 0.451 190 I N -2.598 117.738 120.570 -0.389 0.000 3.749 190 I HA 0.337 4.507 4.170 0.000 0.000 0.314 190 I C 0.894 176.876 176.117 -0.225 0.000 1.267 190 I CA 0.405 61.498 61.300 -0.344 0.000 1.169 190 I CB -0.161 37.517 38.000 -0.535 0.000 1.009 190 I HN 0.217 nan 8.210 nan 0.000 0.444 191 G N 1.959 110.651 108.800 -0.180 0.000 2.371 191 G HA2 -0.119 3.841 3.960 0.000 0.000 0.299 191 G HA3 -0.119 3.841 3.960 0.000 0.000 0.299 191 G C 0.085 174.919 174.900 -0.110 0.000 1.014 191 G CA 0.310 45.337 45.100 -0.122 0.000 1.097 191 G HN 1.024 nan 8.290 nan 0.000 0.512 192 A N 0.497 123.247 122.820 -0.117 0.000 2.401 192 A HA 0.946 5.266 4.320 0.000 0.000 0.310 192 A C -2.112 175.440 177.584 -0.052 0.000 1.075 192 A CA -1.623 50.366 52.037 -0.081 0.000 0.746 192 A CB 1.918 20.869 19.000 -0.081 0.000 1.277 192 A HN 0.253 nan 8.150 nan 0.000 0.425 193 P HA 0.025 nan 4.420 nan 0.000 0.266 193 P C 1.008 178.303 177.300 -0.008 0.000 1.215 193 P CA 0.177 63.263 63.100 -0.022 0.000 0.763 193 P CB 1.169 32.856 31.700 -0.023 0.000 0.806 194 V N 3.557 123.470 119.914 -0.003 0.000 2.380 194 V HA -0.250 3.870 4.120 0.000 0.000 0.251 194 V C 2.340 178.441 176.094 0.012 0.000 1.063 194 V CA 2.029 64.336 62.300 0.013 0.000 1.055 194 V CB -0.740 31.090 31.823 0.012 0.000 0.657 194 V HN 0.470 nan 8.190 nan 0.000 0.455 195 E N -0.089 120.111 120.200 -0.001 0.000 2.085 195 E HA -0.185 4.165 4.350 0.000 0.000 0.194 195 E C 2.096 178.696 176.600 0.001 0.000 0.994 195 E CA 1.666 58.063 56.400 -0.005 0.000 0.801 195 E CB -0.396 29.291 29.700 -0.020 0.000 0.743 195 E HN 0.618 nan 8.360 nan 0.000 0.453 196 L N 0.046 121.270 121.223 0.001 0.000 2.156 196 L HA -0.100 4.240 4.340 0.000 0.000 0.208 196 L C 2.527 179.417 176.870 0.033 0.000 1.095 196 L CA 0.401 55.249 54.840 0.013 0.000 0.770 196 L CB -0.271 41.793 42.059 0.009 0.000 0.914 196 L HN 0.117 nan 8.230 nan 0.000 0.439 197 L N -0.529 120.718 121.223 0.040 0.000 2.056 197 L HA -0.180 4.160 4.340 0.000 0.000 0.207 197 L C 2.830 179.731 176.870 0.052 0.000 1.078 197 L CA 1.202 56.081 54.840 0.064 0.000 0.749 197 L CB -0.368 41.746 42.059 0.091 0.000 0.901 197 L HN 0.226 nan 8.230 nan 0.000 0.433 198 R N -0.393 120.130 120.500 0.038 0.000 2.120 198 R HA -0.204 4.136 4.340 0.000 0.000 0.234 198 R C 2.100 178.418 176.300 0.031 0.000 1.123 198 R CA 1.286 57.403 56.100 0.030 0.000 0.975 198 R CB -0.190 30.123 30.300 0.021 0.000 0.866 198 R HN 0.272 nan 8.270 nan 0.000 0.446 199 E N 0.817 121.037 120.200 0.033 0.000 2.072 199 E HA -0.099 4.251 4.350 0.000 0.000 0.190 199 E C 1.881 178.510 176.600 0.048 0.000 0.982 199 E CA 0.936 57.360 56.400 0.040 0.000 0.803 199 E CB -0.035 29.689 29.700 0.041 0.000 0.755 199 E HN -0.007 nan 8.360 nan 0.000 0.453 200 V N 1.534 121.479 119.914 0.051 0.000 2.343 200 V HA -0.233 3.887 4.120 0.000 0.000 0.247 200 V C 2.533 178.652 176.094 0.042 0.000 1.051 200 V CA 1.963 64.295 62.300 0.053 0.000 1.036 200 V CB -0.616 31.243 31.823 0.061 0.000 0.654 200 V HN 0.297 nan 8.190 nan 0.000 0.451 201 K N 0.930 121.352 120.400 0.036 0.000 2.103 201 K HA -0.226 4.094 4.320 0.000 0.000 0.207 201 K C 2.333 178.947 176.600 0.023 0.000 1.048 201 K CA 2.035 58.336 56.287 0.024 0.000 0.930 201 K CB -0.116 32.395 32.500 0.020 0.000 0.716 201 K HN 0.667 nan 8.250 nan 0.000 0.444 202 R N -0.022 120.495 120.500 0.028 0.000 2.057 202 R HA 0.025 4.365 4.340 0.000 0.000 0.224 202 R C 2.603 178.922 176.300 0.032 0.000 1.136 202 R CA 0.756 56.873 56.100 0.028 0.000 0.968 202 R CB -0.863 29.454 30.300 0.029 0.000 0.863 202 R HN 0.055 nan 8.270 nan 0.000 0.433 203 L N 0.915 122.162 121.223 0.041 0.000 2.265 203 L HA 0.043 4.383 4.340 0.000 0.000 0.215 203 L C 1.394 178.288 176.870 0.039 0.000 1.117 203 L CA 1.237 56.104 54.840 0.045 0.000 0.782 203 L CB -0.709 41.385 42.059 0.058 0.000 0.914 203 L HN 0.774 nan 8.230 nan 0.000 0.441 204 G N 1.109 109.930 108.800 0.035 0.000 2.155 204 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 204 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 204 G C 0.307 175.227 174.900 0.033 0.000 0.983 204 G CA 0.711 45.828 45.100 0.029 0.000 0.676 204 G HN 0.607 nan 8.290 nan 0.000 0.528 205 R N -1.999 118.526 120.500 0.043 0.000 2.756 205 R HA 0.727 5.068 4.340 0.000 0.000 0.273 205 R C -0.281 176.056 176.300 0.062 0.000 1.030 205 R CA -1.300 54.829 56.100 0.048 0.000 0.887 205 R CB 0.578 30.907 30.300 0.049 0.000 1.274 205 R HN 0.128 nan 8.270 nan 0.000 0.461 206 L N 1.579 122.843 121.223 0.069 0.000 2.483 206 L HA 0.186 4.526 4.340 0.000 0.000 0.275 206 L C -1.227 175.705 176.870 0.103 0.000 1.220 206 L CA -1.536 53.355 54.840 0.084 0.000 0.833 206 L CB 0.788 42.900 42.059 0.089 0.000 1.102 206 L HN 0.645 nan 8.230 nan 0.000 0.490 207 P HA 0.028 nan 4.420 nan 0.000 0.255 207 P C -0.510 176.917 177.300 0.211 0.000 1.301 207 P CA 0.434 63.634 63.100 0.165 0.000 0.817 207 P CB 0.092 31.897 31.700 0.174 0.000 1.259 208 V N -4.972 115.045 119.914 0.172 0.000 3.206 208 V HA 0.446 4.566 4.120 0.000 0.000 0.305 208 V C -0.207 175.958 176.094 0.118 0.000 1.257 208 V CA -1.321 61.070 62.300 0.152 0.000 1.057 208 V CB 1.717 33.654 31.823 0.189 0.000 1.075 208 V HN -0.335 nan 8.190 nan 0.000 0.443 209 V N 2.567 122.537 119.914 0.094 0.000 2.673 209 V HA 0.225 4.345 4.120 0.000 0.000 0.303 209 V C 0.253 176.444 176.094 0.160 0.000 1.046 209 V CA 0.567 62.940 62.300 0.121 0.000 1.126 209 V CB 0.519 32.388 31.823 0.077 0.000 0.934 209 V HN 1.017 nan 8.190 nan 0.000 0.487 210 N N 3.820 122.658 118.700 0.230 0.000 2.442 210 N HA 0.446 5.186 4.740 0.000 0.000 0.274 210 N C -1.328 174.417 175.510 0.392 0.000 1.002 210 N CA -0.413 52.781 53.050 0.240 0.000 0.910 210 N CB 0.827 39.397 38.487 0.138 0.000 1.244 210 N HN 0.327 nan 8.380 nan 0.000 0.492 211 F N 1.282 121.274 119.950 0.070 0.000 2.470 211 F HA 0.707 5.234 4.527 0.000 0.000 0.329 211 F C 0.803 176.661 175.800 0.097 0.000 1.072 211 F CA -1.231 56.821 58.000 0.087 0.000 0.989 211 F CB 1.534 40.650 39.000 0.193 0.000 1.193 211 F HN 0.462 nan 8.300 nan 0.000 0.481 212 A N 1.672 124.564 122.820 0.119 0.000 2.316 212 A HA 0.856 5.176 4.320 0.000 0.000 0.284 212 A C -0.784 176.897 177.584 0.162 0.000 1.115 212 A CA 0.102 52.184 52.037 0.075 0.000 0.812 212 A CB 0.305 19.280 19.000 -0.041 0.000 1.064 212 A HN 1.118 nan 8.150 nan 0.000 0.489 213 A N 0.424 123.309 122.820 0.109 0.000 2.589 213 A HA 0.806 5.126 4.320 0.000 0.000 0.296 213 A C 0.025 177.631 177.584 0.036 0.000 1.062 213 A CA 0.132 52.229 52.037 0.100 0.000 0.686 213 A CB 0.751 19.771 19.000 0.033 0.000 1.282 213 A HN 2.813 nan 8.150 nan 0.000 0.404 214 G N -0.160 108.657 108.800 0.029 0.000 3.269 214 G HA2 0.534 4.494 3.960 0.000 0.000 0.668 214 G HA3 0.534 4.494 3.960 0.000 0.000 0.668 214 G C 1.267 176.166 174.900 -0.002 0.000 1.100 214 G CA 0.996 46.100 45.100 0.008 0.000 0.940 214 G HN 2.979 nan 8.290 nan 0.000 0.438 215 G N -0.723 108.076 108.800 -0.001 0.000 2.176 215 G HA2 0.002 3.962 3.960 0.000 0.000 0.232 215 G HA3 0.002 3.962 3.960 0.000 0.000 0.232 215 G C 0.656 175.550 174.900 -0.011 0.000 0.986 215 G CA 0.414 45.509 45.100 -0.010 0.000 0.643 215 G HN 1.926 nan 8.290 nan 0.000 0.522 216 V N 1.190 121.100 119.914 -0.005 0.000 2.446 216 V HA 0.516 4.636 4.120 0.000 0.000 0.276 216 V C 1.206 177.291 176.094 -0.015 0.000 1.030 216 V CA 1.304 63.596 62.300 -0.013 0.000 1.033 216 V CB 1.143 32.958 31.823 -0.012 0.000 0.993 216 V HN 1.082 nan 8.190 nan 0.000 0.477 217 A N 4.258 127.067 122.820 -0.019 0.000 2.551 217 A HA 0.484 4.804 4.320 0.000 0.000 0.252 217 A C 0.698 178.267 177.584 -0.025 0.000 1.199 217 A CA 0.608 52.632 52.037 -0.021 0.000 0.972 217 A CB 0.534 19.525 19.000 -0.015 0.000 1.153 217 A HN 0.820 nan 8.150 nan 0.000 0.559 218 T N -5.105 109.435 114.554 -0.023 0.000 2.889 218 T HA 0.513 4.863 4.350 0.000 0.000 0.315 218 T C -2.772 171.919 174.700 -0.016 0.000 1.291 218 T CA -1.217 60.872 62.100 -0.020 0.000 1.028 218 T CB 1.755 70.615 68.868 -0.013 0.000 1.235 218 T HN -0.190 nan 8.240 nan 0.000 0.491 219 P HA -0.140 nan 4.420 nan 0.000 0.216 219 P C 1.753 179.060 177.300 0.012 0.000 1.154 219 P CA 2.175 65.276 63.100 0.002 0.000 0.865 219 P CB -0.229 31.476 31.700 0.008 0.000 0.789 220 A N -0.323 122.504 122.820 0.011 0.000 1.908 220 A HA -0.266 4.054 4.320 0.000 0.000 0.218 220 A C 1.993 179.582 177.584 0.008 0.000 1.181 220 A CA 2.367 54.415 52.037 0.018 0.000 0.627 220 A CB -1.544 17.463 19.000 0.012 0.000 0.818 220 A HN 0.118 nan 8.150 nan 0.000 0.445 221 D N 0.036 120.433 120.400 -0.006 0.000 2.104 221 D HA -0.084 4.556 4.640 0.000 0.000 0.194 221 D C 2.261 178.543 176.300 -0.030 0.000 0.994 221 D CA 1.737 55.726 54.000 -0.019 0.000 0.830 221 D CB -0.524 40.263 40.800 -0.022 0.000 0.959 221 D HN 0.433 nan 8.370 nan 0.000 0.452 222 A N 0.893 123.696 122.820 -0.028 0.000 1.883 222 A HA -0.093 4.227 4.320 0.000 0.000 0.217 222 A C 2.309 179.864 177.584 -0.048 0.000 1.186 222 A CA 2.514 54.522 52.037 -0.048 0.000 0.624 222 A CB -0.911 18.066 19.000 -0.039 0.000 0.822 222 A HN 0.246 nan 8.150 nan 0.000 0.444 223 A N -0.653 122.176 122.820 0.015 0.000 1.902 223 A HA -0.050 4.270 4.320 0.000 0.000 0.217 223 A C 2.135 179.721 177.584 0.005 0.000 1.181 223 A CA 1.774 53.862 52.037 0.085 0.000 0.623 223 A CB -0.633 18.459 19.000 0.154 0.000 0.818 223 A HN 0.658 nan 8.150 nan 0.000 0.443 224 L N -0.880 120.333 121.223 -0.016 0.000 2.012 224 L HA -0.187 4.153 4.340 0.000 0.000 0.210 224 L C 2.385 179.180 176.870 -0.125 0.000 1.073 224 L CA 2.123 56.935 54.840 -0.046 0.000 0.748 224 L CB -0.533 41.507 42.059 -0.032 0.000 0.891 224 L HN 0.299 nan 8.230 nan 0.000 0.431 225 M N -1.335 118.186 119.600 -0.133 0.000 2.106 225 M HA -0.250 4.230 4.480 0.000 0.000 0.259 225 M C 2.168 178.295 176.300 -0.289 0.000 1.068 225 M CA 1.731 56.928 55.300 -0.172 0.000 1.100 225 M CB -1.164 31.346 32.600 -0.150 0.000 1.351 225 M HN 0.308 nan 8.290 nan 0.000 0.404 226 M N -1.159 118.196 119.600 -0.409 0.000 2.175 226 M HA -0.088 4.392 4.480 0.000 0.000 0.264 226 M C 2.189 177.906 176.300 -0.971 0.000 1.063 226 M CA 1.351 56.194 55.300 -0.762 0.000 1.119 226 M CB -1.111 30.843 32.600 -1.076 0.000 1.377 226 M HN 0.311 nan 8.290 nan 0.000 0.415 227 M N -0.441 118.750 119.600 -0.682 0.000 2.279 227 M HA -0.167 4.313 4.480 0.000 0.000 0.264 227 M C 1.252 177.377 176.300 -0.292 0.000 1.062 227 M CA 0.995 56.020 55.300 -0.459 0.000 1.099 227 M CB -0.305 32.245 32.600 -0.084 0.000 1.394 227 M HN 0.113 nan 8.290 nan 0.000 0.426 228 L N -0.573 120.501 121.223 -0.249 0.000 2.591 228 L HA 0.196 4.536 4.340 0.000 0.000 0.228 228 L C 1.422 178.194 176.870 -0.164 0.000 1.133 228 L CA 0.891 55.637 54.840 -0.157 0.000 0.880 228 L CB -0.737 41.256 42.059 -0.110 0.000 1.033 228 L HN 0.521 nan 8.230 nan 0.000 0.450 229 G N -1.609 107.039 108.800 -0.254 0.000 2.148 229 G HA2 -0.134 3.826 3.960 0.000 0.000 0.203 229 G HA3 -0.134 3.826 3.960 0.000 0.000 0.203 229 G C 0.499 175.290 174.900 -0.180 0.000 0.993 229 G CA -0.024 44.957 45.100 -0.198 0.000 0.661 229 G HN 0.609 nan 8.290 nan 0.000 0.518 230 A N -0.133 122.544 122.820 -0.238 0.000 2.332 230 A HA 0.613 4.933 4.320 0.000 0.000 0.258 230 A C 1.044 178.468 177.584 -0.266 0.000 1.087 230 A CA 0.550 52.459 52.037 -0.213 0.000 0.802 230 A CB 0.442 19.295 19.000 -0.246 0.000 1.042 230 A HN 0.106 nan 8.150 nan 0.000 0.489 231 D N -0.075 120.186 120.400 -0.233 0.000 2.354 231 D HA 0.321 4.961 4.640 0.000 0.000 0.209 231 D C 0.801 176.714 176.300 -0.645 0.000 1.015 231 D CA 1.639 55.511 54.000 -0.213 0.000 0.867 231 D CB 0.571 41.447 40.800 0.127 0.000 0.933 231 D HN 0.846 nan 8.370 nan 0.000 0.520 232 G N -0.403 107.659 108.800 -1.231 0.000 2.315 232 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 232 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 232 G C -1.577 172.517 174.900 -1.344 0.000 1.300 232 G CA -0.256 43.898 45.100 -1.576 0.000 0.843 232 G HN 0.115 nan 8.290 nan 0.000 0.527 233 V N -2.750 116.723 119.914 -0.735 0.000 2.962 233 V HA 0.898 5.018 4.120 0.000 0.000 0.313 233 V C -1.066 175.007 176.094 -0.035 0.000 1.099 233 V CA -1.331 60.832 62.300 -0.229 0.000 0.971 233 V CB 1.879 33.614 31.823 -0.145 0.000 1.028 233 V HN 0.732 nan 8.190 nan 0.000 0.430 234 F N 1.705 121.685 119.950 0.050 0.000 2.415 234 F HA 0.782 5.309 4.527 0.000 0.000 0.348 234 F C 0.039 175.834 175.800 -0.008 0.000 1.119 234 F CA -0.492 57.529 58.000 0.035 0.000 1.069 234 F CB 2.117 41.134 39.000 0.028 0.000 1.124 234 F HN 0.392 nan 8.300 nan 0.000 0.472 235 V N 3.613 123.611 119.914 0.141 0.000 2.483 235 V HA 0.541 4.661 4.120 0.000 0.000 0.297 235 V C 0.242 176.382 176.094 0.076 0.000 1.027 235 V CA -0.345 61.995 62.300 0.067 0.000 0.855 235 V CB 1.128 32.946 31.823 -0.009 0.000 0.995 235 V HN 0.946 nan 8.190 nan 0.000 0.424 236 G N 2.328 111.175 108.800 0.078 0.000 2.613 236 G HA2 0.047 4.007 3.960 0.000 0.000 0.218 236 G HA3 0.047 4.007 3.960 0.000 0.000 0.218 236 G C 1.347 176.305 174.900 0.096 0.000 1.508 236 G CA 0.992 46.151 45.100 0.099 0.000 0.788 236 G HN 0.577 nan 8.290 nan 0.000 0.603 237 S N 1.194 116.936 115.700 0.069 0.000 2.368 237 S HA -0.020 4.450 4.470 0.000 0.000 0.224 237 S C 2.445 177.064 174.600 0.033 0.000 1.029 237 S CA 1.201 59.440 58.200 0.065 0.000 0.988 237 S CB -0.659 62.567 63.200 0.044 0.000 0.838 237 S HN 0.535 nan 8.310 nan 0.000 0.462 238 G N 1.323 110.126 108.800 0.004 0.000 2.499 238 G HA2 -0.169 3.791 3.960 0.000 0.000 0.221 238 G HA3 -0.169 3.791 3.960 0.000 0.000 0.221 238 G C 1.232 176.089 174.900 -0.072 0.000 1.109 238 G CA 0.761 45.845 45.100 -0.026 0.000 0.749 238 G HN 0.494 nan 8.290 nan 0.000 0.568 239 I N -1.328 119.159 120.570 -0.139 0.000 2.681 239 I HA 0.160 4.330 4.170 0.000 0.000 0.247 239 I C 1.853 177.766 176.117 -0.340 0.000 1.091 239 I CA 0.259 61.370 61.300 -0.314 0.000 1.442 239 I CB 0.003 37.666 38.000 -0.563 0.000 1.219 239 I HN 0.017 nan 8.210 nan 0.000 0.451 240 F N 0.969 120.923 119.950 0.007 0.000 2.661 240 F HA 0.033 4.560 4.527 0.000 0.000 0.298 240 F C 1.894 177.697 175.800 0.005 0.000 1.137 240 F CA 0.648 58.651 58.000 0.006 0.000 1.454 240 F CB -0.263 38.740 39.000 0.006 0.000 1.103 240 F HN -0.146 nan 8.300 nan 0.000 0.577 241 K N 0.505 120.977 120.400 0.119 0.000 2.417 241 K HA 0.160 4.480 4.320 0.000 0.000 0.196 241 K C 0.691 177.315 176.600 0.041 0.000 1.023 241 K CA 0.183 56.516 56.287 0.077 0.000 1.122 241 K CB -0.267 32.267 32.500 0.057 0.000 0.850 241 K HN 0.283 nan 8.250 nan 0.000 0.521 242 S N -0.712 115.002 115.700 0.025 0.000 2.745 242 S HA 0.379 4.849 4.470 0.000 0.000 0.292 242 S C 1.153 175.764 174.600 0.019 0.000 1.133 242 S CA -0.788 57.416 58.200 0.007 0.000 0.998 242 S CB 1.983 65.169 63.200 -0.023 0.000 1.087 242 S HN -0.210 nan 8.310 nan 0.000 0.551 243 K N 0.652 121.059 120.400 0.012 0.000 1.978 243 K HA -0.034 4.287 4.320 0.000 0.000 0.214 243 K C 0.237 176.850 176.600 0.022 0.000 1.049 243 K CA 1.643 57.940 56.287 0.017 0.000 0.939 243 K CB -0.708 31.798 32.500 0.010 0.000 0.721 243 K HN 0.774 nan 8.250 nan 0.000 0.441 244 D N 0.331 120.737 120.400 0.009 0.000 2.479 244 D HA 0.184 4.824 4.640 0.000 0.000 0.247 244 D C -2.094 174.202 176.300 -0.007 0.000 1.119 244 D CA -2.499 51.508 54.000 0.011 0.000 0.922 244 D CB 1.265 42.068 40.800 0.005 0.000 1.014 244 D HN -0.194 nan 8.370 nan 0.000 0.510 245 P HA -0.180 nan 4.420 nan 0.000 0.214 245 P C 1.412 178.657 177.300 -0.092 0.000 1.163 245 P CA 1.145 64.199 63.100 -0.077 0.000 0.889 245 P CB 0.266 32.008 31.700 0.069 0.000 0.790 246 R N -0.151 120.350 120.500 0.001 0.000 2.091 246 R HA -0.220 4.120 4.340 0.000 0.000 0.238 246 R C 2.182 178.469 176.300 -0.022 0.000 1.136 246 R CA 1.842 57.944 56.100 0.003 0.000 0.959 246 R CB -0.383 29.939 30.300 0.037 0.000 0.856 246 R HN -0.078 nan 8.270 nan 0.000 0.437 247 K N 0.488 120.877 120.400 -0.019 0.000 2.002 247 K HA -0.158 4.162 4.320 0.000 0.000 0.209 247 K C 1.983 178.561 176.600 -0.037 0.000 1.048 247 K CA 1.945 58.220 56.287 -0.020 0.000 0.930 247 K CB -0.389 32.103 32.500 -0.013 0.000 0.714 247 K HN 0.098 nan 8.250 nan 0.000 0.438 248 M N 0.390 119.955 119.600 -0.057 0.000 2.080 248 M HA -0.086 4.394 4.480 0.000 0.000 0.260 248 M C 1.868 178.114 176.300 -0.090 0.000 1.068 248 M CA 2.111 57.367 55.300 -0.074 0.000 1.109 248 M CB -0.759 31.782 32.600 -0.098 0.000 1.342 248 M HN 0.203 nan 8.290 nan 0.000 0.405 249 A N 0.023 122.767 122.820 -0.126 0.000 1.883 249 A HA -0.238 4.082 4.320 0.000 0.000 0.217 249 A C 2.206 179.752 177.584 -0.064 0.000 1.186 249 A CA 2.221 54.182 52.037 -0.127 0.000 0.624 249 A CB -0.800 18.107 19.000 -0.156 0.000 0.822 249 A HN 0.625 nan 8.150 nan 0.000 0.444 250 K N -0.487 119.890 120.400 -0.038 0.000 2.147 250 K HA -0.079 4.241 4.320 0.000 0.000 0.205 250 K C 2.277 178.875 176.600 -0.003 0.000 1.049 250 K CA 1.058 57.337 56.287 -0.012 0.000 0.936 250 K CB -0.310 32.188 32.500 -0.003 0.000 0.722 250 K HN 0.478 nan 8.250 nan 0.000 0.446 251 A N 1.403 124.216 122.820 -0.012 0.000 1.898 251 A HA -0.141 4.179 4.320 0.000 0.000 0.216 251 A C 2.148 179.734 177.584 0.003 0.000 1.181 251 A CA 1.182 53.219 52.037 -0.001 0.000 0.620 251 A CB -0.290 18.704 19.000 -0.010 0.000 0.819 251 A HN 0.094 nan 8.150 nan 0.000 0.442 252 M N -0.329 119.259 119.600 -0.021 0.000 2.065 252 M HA -0.135 4.345 4.480 0.000 0.000 0.259 252 M C 2.256 178.547 176.300 -0.015 0.000 1.069 252 M CA 1.425 56.709 55.300 -0.027 0.000 1.110 252 M CB -1.496 31.070 32.600 -0.056 0.000 1.328 252 M HN 0.228 nan 8.290 nan 0.000 0.405 253 V N 0.751 120.656 119.914 -0.015 0.000 2.324 253 V HA -0.275 3.845 4.120 0.000 0.000 0.250 253 V C 2.550 178.659 176.094 0.026 0.000 1.060 253 V CA 1.662 63.959 62.300 -0.005 0.000 1.042 253 V CB -0.686 31.137 31.823 0.001 0.000 0.650 253 V HN 0.426 nan 8.190 nan 0.000 0.450 254 L N -0.524 120.737 121.223 0.063 0.000 2.217 254 L HA -0.034 4.306 4.340 0.000 0.000 0.211 254 L C 2.578 179.550 176.870 0.170 0.000 1.107 254 L CA 1.085 56.015 54.840 0.151 0.000 0.783 254 L CB -0.593 41.561 42.059 0.158 0.000 0.919 254 L HN 0.349 nan 8.230 nan 0.000 0.442 255 A N -0.467 122.414 122.820 0.102 0.000 1.929 255 A HA -0.098 4.222 4.320 0.000 0.000 0.216 255 A C 2.263 179.925 177.584 0.130 0.000 1.176 255 A CA 1.201 53.307 52.037 0.115 0.000 0.628 255 A CB -0.569 18.473 19.000 0.068 0.000 0.816 255 A HN 0.170 nan 8.150 nan 0.000 0.444 256 V N -0.332 119.617 119.914 0.060 0.000 2.515 256 V HA -0.176 3.944 4.120 0.000 0.000 0.250 256 V C 2.629 178.786 176.094 0.105 0.000 1.058 256 V CA 2.357 64.681 62.300 0.039 0.000 1.064 256 V CB -0.917 30.865 31.823 -0.067 0.000 0.675 256 V HN 0.591 nan 8.190 nan 0.000 0.461 257 T N -1.364 113.178 114.554 -0.020 0.000 2.894 257 T HA -0.037 4.313 4.350 0.000 0.000 0.258 257 T C 0.890 175.306 174.700 -0.473 0.000 1.043 257 T CA 1.068 63.010 62.100 -0.263 0.000 1.141 257 T CB -0.180 68.401 68.868 -0.478 0.000 0.873 257 T HN 0.484 nan 8.240 nan 0.000 0.449 258 Y N 1.778 122.085 120.300 0.011 0.000 2.833 258 Y HA 0.229 4.779 4.550 0.000 0.000 0.339 258 Y C 1.326 177.169 175.900 -0.094 0.000 1.032 258 Y CA -1.866 56.172 58.100 -0.104 0.000 1.450 258 Y CB -0.646 37.771 38.460 -0.072 0.000 1.296 258 Y HN 0.417 nan 8.280 nan 0.000 0.535 259 W N 0.072 121.384 121.300 0.020 0.000 2.421 259 W HA -0.113 4.547 4.660 0.000 0.000 0.270 259 W C -0.227 176.303 176.519 0.019 0.000 1.233 259 W CA 1.279 58.629 57.345 0.007 0.000 1.226 259 W CB -0.513 28.926 29.460 -0.035 0.000 1.121 259 W HN 0.360 nan 8.180 nan 0.000 0.579 260 D N -0.415 119.521 120.400 -0.774 0.000 2.427 260 D HA 0.020 4.660 4.640 0.000 0.000 0.224 260 D C -0.113 176.009 176.300 -0.296 0.000 1.157 260 D CA -0.134 53.469 54.000 -0.661 0.000 0.828 260 D CB -0.875 39.187 40.800 -1.230 0.000 0.974 260 D HN -0.062 nan 8.370 nan 0.000 0.498 261 N N 0.865 119.480 118.700 -0.143 0.000 2.696 261 N HA 0.188 4.928 4.740 0.000 0.000 0.246 261 N C -2.050 173.441 175.510 -0.033 0.000 1.057 261 N CA -1.733 51.277 53.050 -0.067 0.000 0.867 261 N CB 1.870 40.348 38.487 -0.015 0.000 1.141 261 N HN -0.202 nan 8.380 nan 0.000 0.517 262 P HA -0.157 nan 4.420 nan 0.000 0.216 262 P C 1.412 178.697 177.300 -0.025 0.000 1.153 262 P CA 1.107 64.198 63.100 -0.014 0.000 0.858 262 P CB 0.416 32.108 31.700 -0.014 0.000 0.789 263 R N -0.052 120.422 120.500 -0.043 0.000 2.083 263 R HA -0.134 4.206 4.340 0.000 0.000 0.237 263 R C 2.175 178.436 176.300 -0.066 0.000 1.137 263 R CA 1.694 57.762 56.100 -0.054 0.000 0.951 263 R CB -0.818 29.441 30.300 -0.067 0.000 0.851 263 R HN 0.144 nan 8.270 nan 0.000 0.434 264 I N 0.743 121.258 120.570 -0.091 0.000 2.315 264 I HA -0.260 3.910 4.170 0.000 0.000 0.248 264 I C 2.232 178.324 176.117 -0.042 0.000 1.117 264 I CA 0.900 62.131 61.300 -0.115 0.000 1.404 264 I CB -0.185 37.673 38.000 -0.236 0.000 1.071 264 I HN 0.270 nan 8.210 nan 0.000 0.419 265 L N 0.092 121.313 121.223 -0.003 0.000 2.083 265 L HA -0.233 4.107 4.340 0.000 0.000 0.209 265 L C 2.580 179.453 176.870 0.006 0.000 1.083 265 L CA 1.041 55.895 54.840 0.024 0.000 0.752 265 L CB -0.457 41.627 42.059 0.041 0.000 0.899 265 L HN 0.309 nan 8.230 nan 0.000 0.433 266 L N 0.123 121.341 121.223 -0.008 0.000 2.093 266 L HA -0.192 4.148 4.340 0.000 0.000 0.208 266 L C 2.512 179.371 176.870 -0.018 0.000 1.085 266 L CA 1.729 56.562 54.840 -0.011 0.000 0.755 266 L CB -0.642 41.408 42.059 -0.015 0.000 0.904 266 L HN 0.120 nan 8.230 nan 0.000 0.435 267 K N 0.398 120.781 120.400 -0.029 0.000 2.002 267 K HA -0.186 4.134 4.320 0.000 0.000 0.209 267 K C 2.065 178.651 176.600 -0.024 0.000 1.048 267 K CA 2.218 58.484 56.287 -0.034 0.000 0.930 267 K CB -0.451 32.015 32.500 -0.056 0.000 0.714 267 K HN 0.632 nan 8.250 nan 0.000 0.438 268 I N -1.714 118.845 120.570 -0.018 0.000 3.176 268 I HA -0.035 4.135 4.170 0.000 0.000 0.275 268 I C 1.084 177.198 176.117 -0.005 0.000 1.298 268 I CA 0.917 62.213 61.300 -0.007 0.000 1.445 268 I CB 0.170 38.175 38.000 0.008 0.000 1.075 268 I HN -0.043 nan 8.210 nan 0.000 0.482 269 S N 0.580 116.277 115.700 -0.005 0.000 2.503 269 S HA 0.061 4.531 4.470 0.000 0.000 0.215 269 S C 1.641 176.237 174.600 -0.007 0.000 1.003 269 S CA -0.104 58.093 58.200 -0.004 0.000 0.910 269 S CB -0.011 63.188 63.200 -0.001 0.000 0.790 269 S HN 0.416 nan 8.310 nan 0.000 0.514 270 E N 1.510 121.704 120.200 -0.010 0.000 2.169 270 E HA -0.163 4.187 4.350 0.000 0.000 0.202 270 E C 0.329 176.924 176.600 -0.009 0.000 1.016 270 E CA 1.381 57.775 56.400 -0.010 0.000 0.817 270 E CB -0.112 29.580 29.700 -0.013 0.000 0.736 270 E HN 0.513 nan 8.360 nan 0.000 0.462 271 D N -1.916 118.479 120.400 -0.009 0.000 2.966 271 D HA 0.224 4.864 4.640 0.000 0.000 0.222 271 D C 0.156 176.450 176.300 -0.009 0.000 1.292 271 D CA -0.388 53.608 54.000 -0.008 0.000 0.907 271 D CB 1.037 41.833 40.800 -0.007 0.000 1.621 271 D HN -0.008 nan 8.370 nan 0.000 0.557 272 I N 0.658 121.222 120.570 -0.010 0.000 4.967 272 I HA 0.659 4.829 4.170 0.000 0.000 0.361 272 I C 0.910 177.018 176.117 -0.014 0.000 1.230 272 I CA -0.093 61.199 61.300 -0.014 0.000 1.420 272 I CB 0.434 38.424 38.000 -0.016 0.000 1.716 272 I HN 0.636 nan 8.210 nan 0.000 0.578 273 G N 2.554 111.348 108.800 -0.009 0.000 2.512 273 G HA2 -0.184 3.776 3.960 0.000 0.000 0.210 273 G HA3 -0.184 3.776 3.960 0.000 0.000 0.210 273 G C -0.956 173.940 174.900 -0.006 0.000 1.295 273 G CA 0.035 45.131 45.100 -0.006 0.000 0.934 273 G HN 0.460 nan 8.290 nan 0.000 0.554 274 E N 1.453 121.651 120.200 -0.004 0.000 2.092 274 E HA 0.656 5.006 4.350 0.000 0.000 0.271 274 E C -2.187 174.410 176.600 -0.005 0.000 0.919 274 E CA -1.830 54.569 56.400 -0.003 0.000 0.760 274 E CB 1.228 30.929 29.700 0.001 0.000 1.106 274 E HN 0.359 nan 8.360 nan 0.000 0.408 275 P HA 0.033 nan 4.420 nan 0.000 0.270 275 P C -0.127 177.170 177.300 -0.004 0.000 1.223 275 P CA 0.018 63.112 63.100 -0.011 0.000 0.785 275 P CB 0.317 32.010 31.700 -0.012 0.000 0.923 276 M N 0.859 120.458 119.600 -0.003 0.000 2.247 276 M HA 0.056 4.536 4.480 0.000 0.000 0.318 276 M C 1.032 177.334 176.300 0.002 0.000 1.054 276 M CA 0.657 55.960 55.300 0.004 0.000 1.117 276 M CB 0.390 32.994 32.600 0.007 0.000 1.515 276 M HN 0.261 nan 8.290 nan 0.000 0.442 277 R N 1.794 122.297 120.500 0.004 0.000 2.081 277 R HA 0.100 4.440 4.340 0.000 0.000 0.235 277 R C 0.937 177.238 176.300 0.001 0.000 1.131 277 R CA 1.207 57.309 56.100 0.003 0.000 0.960 277 R CB -0.590 29.713 30.300 0.004 0.000 0.856 277 R HN 1.097 nan 8.270 nan 0.000 0.436 278 G N 0.351 109.153 108.800 0.002 0.000 2.730 278 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 278 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 278 G C -1.408 173.492 174.900 0.000 0.000 1.343 278 G CA -0.703 44.397 45.100 0.001 0.000 0.826 278 G HN 0.158 nan 8.290 nan 0.000 0.582 279 L N 1.130 122.353 121.223 -0.001 0.000 2.341 279 L HA 0.920 5.260 4.340 0.000 0.000 0.278 279 L C -0.280 176.588 176.870 -0.003 0.000 1.005 279 L CA -0.226 54.613 54.840 -0.001 0.000 0.818 279 L CB 1.953 44.013 42.059 0.001 0.000 1.259 279 L HN 1.061 nan 8.230 nan 0.000 0.418 280 D N 0.000 120.398 120.400 -0.003 0.000 6.856 280 D HA 0.000 4.640 4.640 0.000 0.000 0.175 280 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 280 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 280 D HN 0.000 nan 8.370 nan 0.000 0.683