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 2hgp_1_G DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVcRL cRREGVKLYL KGERcYSPKc AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.927 174.900 0.045 0.000 0.946 2 G CA 0.000 45.114 45.100 0.024 0.000 0.502 3 R N 0.476 121.013 120.500 0.061 0.000 4.647 3 R HA 0.081 4.421 4.340 -0.000 0.000 0.160 3 R C 0.466 176.865 176.300 0.166 0.000 2.111 3 R CA 0.234 56.396 56.100 0.103 0.000 1.600 3 R CB -2.313 28.039 30.300 0.087 0.000 1.317 3 R HN 0.979 nan 8.270 nan 0.000 0.797 4 Y N -0.595 119.720 120.300 0.025 0.000 2.503 4 Y HA -0.371 4.179 4.550 -0.000 0.000 0.147 4 Y C -0.282 175.628 175.900 0.017 0.000 1.697 4 Y CA 0.743 58.855 58.100 0.020 0.000 1.422 4 Y CB 0.019 38.489 38.460 0.017 0.000 2.066 4 Y HN 0.385 nan 8.280 nan 0.000 0.254 5 I N 0.402 120.002 120.570 -1.617 0.000 3.016 5 I HA 0.810 4.980 4.170 -0.000 0.000 0.307 5 I C 0.169 175.597 176.117 -1.147 0.000 1.516 5 I CA -0.962 59.743 61.300 -0.991 0.000 0.938 5 I CB 1.551 39.316 38.000 -0.392 0.000 1.335 5 I HN 1.762 nan 8.210 nan 0.000 0.553 6 G N 1.517 110.059 108.800 -0.430 0.000 2.541 6 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 6 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 6 G C -3.127 171.802 174.900 0.050 0.000 1.286 6 G CA -0.601 44.400 45.100 -0.166 0.000 0.894 6 G HN 0.740 nan 8.290 nan 0.000 0.575 7 P HA 0.125 nan 4.420 nan 0.000 0.243 7 P C 1.198 178.594 177.300 0.161 0.000 1.134 7 P CA 0.581 63.739 63.100 0.096 0.000 1.109 7 P CB 0.110 31.851 31.700 0.069 0.000 1.140 8 V N 2.424 122.440 119.914 0.170 0.000 2.599 8 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 8 V C 2.565 178.705 176.094 0.076 0.000 1.046 8 V CA 1.021 63.421 62.300 0.168 0.000 1.065 8 V CB -1.073 30.881 31.823 0.219 0.000 0.703 8 V HN 0.460 nan 8.190 nan 0.000 0.464 9 c N 1.140 119.779 118.600 0.066 0.000 2.443 9 c HA -0.049 4.521 4.570 -0.000 0.000 0.290 9 c C 2.943 177.047 174.090 0.024 0.000 1.476 9 c CA 0.905 57.261 56.329 0.044 0.000 1.772 9 c CB -1.459 41.080 42.510 0.048 0.000 1.714 9 c HN 0.513 nan 8.230 nan 0.000 0.562 10 R N 0.781 121.303 120.500 0.037 0.000 2.081 10 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 10 R C 1.926 178.232 176.300 0.010 0.000 1.131 10 R CA 1.726 57.844 56.100 0.030 0.000 0.960 10 R CB -0.854 29.479 30.300 0.054 0.000 0.856 10 R HN 0.518 nan 8.270 nan 0.000 0.436 11 L N 0.206 121.429 121.223 -0.000 0.000 2.093 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 11 L C 2.812 179.657 176.870 -0.041 0.000 1.085 11 L CA 1.088 55.902 54.840 -0.043 0.000 0.755 11 L CB -0.451 41.551 42.059 -0.094 0.000 0.904 11 L HN 0.219 nan 8.230 nan 0.000 0.435 12 c N -0.049 118.538 118.600 -0.021 0.000 2.336 12 c HA -0.259 4.311 4.570 -0.000 0.000 0.272 12 c C 2.933 176.993 174.090 -0.050 0.000 1.160 12 c CA 0.993 57.306 56.329 -0.026 0.000 1.783 12 c CB -1.170 41.343 42.510 0.006 0.000 2.050 12 c HN 0.469 nan 8.230 nan 0.000 0.443 13 R N 0.422 120.896 120.500 -0.044 0.000 2.080 13 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 13 R C 2.292 178.578 176.300 -0.023 0.000 1.137 13 R CA 1.670 57.740 56.100 -0.051 0.000 0.943 13 R CB -0.750 29.524 30.300 -0.043 0.000 0.846 13 R HN 0.495 nan 8.270 nan 0.000 0.431 14 R N 1.836 122.324 120.500 -0.019 0.000 2.196 14 R HA -0.243 4.097 4.340 -0.000 0.000 0.234 14 R C 1.798 178.078 176.300 -0.034 0.000 1.113 14 R CA 2.480 58.567 56.100 -0.021 0.000 0.899 14 R CB -0.930 29.346 30.300 -0.040 0.000 0.863 14 R HN 0.174 nan 8.270 nan 0.000 0.430 15 E N -1.381 118.783 120.200 -0.060 0.000 2.140 15 E HA 0.190 4.540 4.350 -0.000 0.000 0.191 15 E C 1.039 177.597 176.600 -0.071 0.000 0.973 15 E CA 1.431 57.787 56.400 -0.073 0.000 0.829 15 E CB 0.087 29.727 29.700 -0.101 0.000 0.781 15 E HN 0.624 nan 8.360 nan 0.000 0.466 16 G N -0.376 108.379 108.800 -0.076 0.000 3.662 16 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 16 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 16 G C -0.117 174.711 174.900 -0.120 0.000 1.815 16 G CA -0.266 44.786 45.100 -0.081 0.000 1.373 16 G HN 0.235 nan 8.290 nan 0.000 0.571 17 V N 3.747 123.582 119.914 -0.132 0.000 3.056 17 V HA -0.024 4.096 4.120 -0.000 0.000 0.256 17 V C 1.177 177.109 176.094 -0.271 0.000 0.952 17 V CA 1.854 64.044 62.300 -0.183 0.000 1.141 17 V CB -1.430 30.292 31.823 -0.168 0.000 0.814 17 V HN 0.610 nan 8.190 nan 0.000 0.463 18 K N 4.338 124.550 120.400 -0.312 0.000 2.511 18 K HA -0.206 4.114 4.320 -0.000 0.000 0.267 18 K C 0.441 176.765 176.600 -0.459 0.000 1.031 18 K CA 0.398 56.421 56.287 -0.440 0.000 1.091 18 K CB -0.118 31.929 32.500 -0.755 0.000 0.923 18 K HN 0.600 nan 8.250 nan 0.000 0.469 19 L N 4.222 125.348 121.223 -0.162 0.000 3.034 19 L HA 0.055 4.395 4.340 -0.000 0.000 0.245 19 L C 1.383 178.344 176.870 0.152 0.000 1.295 19 L CA -0.637 54.189 54.840 -0.023 0.000 1.068 19 L CB -0.457 41.578 42.059 -0.040 0.000 1.426 19 L HN 0.620 nan 8.230 nan 0.000 0.531 20 Y N -0.910 119.366 120.300 -0.041 0.000 2.228 20 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 20 Y C 1.856 177.731 175.900 -0.042 0.000 1.178 20 Y CA 0.184 58.274 58.100 -0.018 0.000 1.202 20 Y CB -1.522 36.923 38.460 -0.024 0.000 0.974 20 Y HN 0.158 nan 8.280 nan 0.000 0.527 21 L N 0.553 122.160 121.223 0.640 0.000 2.612 21 L HA -0.386 3.954 4.340 -0.000 0.000 0.217 21 L C 2.526 179.439 176.870 0.071 0.000 1.117 21 L CA 2.162 57.155 54.840 0.255 0.000 0.802 21 L CB -0.892 41.311 42.059 0.240 0.000 0.887 21 L HN 0.323 nan 8.230 nan 0.000 0.445 22 K N -0.327 120.113 120.400 0.066 0.000 2.280 22 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 22 K C 1.566 178.151 176.600 -0.026 0.000 1.047 22 K CA 1.442 57.748 56.287 0.031 0.000 0.942 22 K CB -0.010 32.522 32.500 0.053 0.000 0.739 22 K HN 0.435 nan 8.250 nan 0.000 0.457 23 G N -0.887 107.876 108.800 -0.062 0.000 2.617 23 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 23 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 23 G C 0.829 175.773 174.900 0.075 0.000 1.017 23 G CA 0.295 45.351 45.100 -0.074 0.000 0.713 23 G HN 0.313 nan 8.290 nan 0.000 0.481 24 E N -0.427 119.860 120.200 0.144 0.000 3.823 24 E HA 0.202 4.552 4.350 -0.000 0.000 0.225 24 E C 1.816 178.526 176.600 0.182 0.000 1.257 24 E CA -0.038 56.491 56.400 0.216 0.000 1.684 24 E CB -0.190 29.559 29.700 0.082 0.000 1.550 24 E HN 0.135 nan 8.360 nan 0.000 0.709 25 R N 0.578 121.147 120.500 0.115 0.000 2.254 25 R HA 0.111 4.451 4.340 -0.000 0.000 0.195 25 R C 1.994 178.370 176.300 0.127 0.000 0.957 25 R CA 0.764 56.917 56.100 0.088 0.000 1.024 25 R CB -0.416 29.911 30.300 0.046 0.000 0.952 25 R HN 0.290 nan 8.270 nan 0.000 0.484 26 c N 0.155 118.848 118.600 0.155 0.000 2.539 26 c HA 0.094 4.664 4.570 -0.000 0.000 0.271 26 c C 1.739 176.006 174.090 0.295 0.000 1.412 26 c CA -0.107 56.320 56.329 0.163 0.000 1.729 26 c CB -1.376 41.215 42.510 0.135 0.000 1.739 26 c HN 0.523 nan 8.230 nan 0.000 0.570 27 Y N 0.096 120.469 120.300 0.122 0.000 2.426 27 Y HA 0.324 4.874 4.550 -0.000 0.000 0.249 27 Y C 0.280 176.243 175.900 0.107 0.000 1.103 27 Y CA -0.088 58.101 58.100 0.149 0.000 1.256 27 Y CB 0.378 38.799 38.460 -0.065 0.000 1.208 27 Y HN 0.335 nan 8.280 nan 0.000 0.519 28 S N 1.647 117.428 115.700 0.136 0.000 2.614 28 S HA 0.269 4.739 4.470 -0.000 0.000 0.275 28 S C -2.651 171.966 174.600 0.028 0.000 1.161 28 S CA -0.937 57.267 58.200 0.007 0.000 0.969 28 S CB 1.703 64.839 63.200 -0.106 0.000 1.059 28 S HN 0.043 nan 8.310 nan 0.000 0.482 29 P HA -0.186 nan 4.420 nan 0.000 0.014 29 P C -0.825 176.486 177.300 0.018 0.000 0.575 29 P CA 1.280 64.389 63.100 0.016 0.000 1.035 29 P CB -0.675 31.026 31.700 0.002 0.000 1.908 30 K N -1.351 119.067 120.400 0.030 0.000 2.095 30 K HA 0.291 4.612 4.320 -0.000 0.000 0.325 30 K C -1.068 175.550 176.600 0.030 0.000 1.786 30 K CA 0.005 56.304 56.287 0.021 0.000 0.936 30 K CB -0.351 32.159 32.500 0.017 0.000 1.390 30 K HN 0.259 nan 8.250 nan 0.000 0.417 31 c N 0.713 119.321 118.600 0.014 0.000 2.158 31 c HA 0.450 5.020 4.570 -0.000 0.000 0.377 31 c C 1.172 175.252 174.090 -0.016 0.000 0.662 31 c CA 0.394 56.731 56.329 0.013 0.000 0.706 31 c CB -1.276 41.272 42.510 0.063 0.000 1.202 31 c HN 1.289 nan 8.230 nan 0.000 0.741 32 A N 3.685 126.462 122.820 -0.072 0.000 1.692 32 A HA -0.414 3.906 4.320 -0.000 0.000 0.227 32 A C 1.876 179.413 177.584 -0.080 0.000 0.391 32 A CA 2.874 54.842 52.037 -0.115 0.000 1.099 32 A CB -2.123 16.820 19.000 -0.095 0.000 1.456 32 A HN 1.829 nan 8.150 nan 0.000 0.714 33 M N -1.513 118.064 119.600 -0.037 0.000 2.267 33 M HA 0.120 4.600 4.480 -0.000 0.000 0.263 33 M C 0.748 177.046 176.300 -0.003 0.000 1.063 33 M CA 2.282 57.571 55.300 -0.018 0.000 1.090 33 M CB -1.138 31.489 32.600 0.045 0.000 1.392 33 M HN 0.684 nan 8.290 nan 0.000 0.422 34 E N -0.026 120.168 120.200 -0.010 0.000 2.390 34 E HA 0.579 4.929 4.350 -0.000 0.000 0.277 34 E C -0.679 175.891 176.600 -0.050 0.000 0.939 34 E CA -0.413 55.977 56.400 -0.016 0.000 0.769 34 E CB 1.663 31.371 29.700 0.013 0.000 1.251 34 E HN 0.207 nan 8.360 nan 0.000 0.450 35 R N 0.728 121.194 120.500 -0.056 0.000 4.133 35 R HA -0.134 4.206 4.340 -0.000 0.000 0.349 35 R C -0.742 175.454 176.300 -0.174 0.000 0.241 35 R CA 0.467 56.517 56.100 -0.082 0.000 1.141 35 R CB -1.002 29.253 30.300 -0.076 0.000 1.167 35 R HN 0.831 nan 8.270 nan 0.000 0.475 36 R N 1.625 121.969 120.500 -0.261 0.000 4.478 36 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 36 R C -1.454 174.371 176.300 -0.792 0.000 0.457 36 R CA 0.063 55.752 56.100 -0.684 0.000 0.951 36 R CB -0.249 29.528 30.300 -0.871 0.000 0.917 36 R HN 0.291 nan 8.270 nan 0.000 0.295 37 P HA -0.196 nan 4.420 nan 0.000 0.218 37 P C -0.184 176.977 177.300 -0.232 0.000 1.148 37 P CA 0.994 63.942 63.100 -0.253 0.000 0.822 37 P CB -0.072 31.567 31.700 -0.101 0.000 0.784 38 Y N -0.413 119.885 120.300 -0.004 0.000 2.554 38 Y HA 0.150 4.700 4.550 -0.000 0.000 0.353 38 Y C -2.119 173.778 175.900 -0.005 0.000 1.269 38 Y CA -3.762 54.335 58.100 -0.005 0.000 1.494 38 Y CB -2.201 36.260 38.460 0.001 0.000 1.365 38 Y HN -0.072 nan 8.280 nan 0.000 0.664 39 P HA 0.053 nan 4.420 nan 0.000 0.266 39 P C -2.422 175.020 177.300 0.236 0.000 1.215 39 P CA -0.894 62.302 63.100 0.160 0.000 0.763 39 P CB 0.923 32.684 31.700 0.101 0.000 0.806 40 P HA 0.076 nan 4.420 nan 0.000 0.286 40 P C 0.534 177.902 177.300 0.114 0.000 1.278 40 P CA 0.822 64.017 63.100 0.157 0.000 0.785 40 P CB 0.017 31.761 31.700 0.074 0.000 1.269 41 G N -1.521 107.322 108.800 0.071 0.000 2.592 41 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.684 41 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.684 41 G C 0.463 175.336 174.900 -0.045 0.000 1.291 41 G CA 0.236 45.346 45.100 0.016 0.000 0.891 41 G HN 0.628 nan 8.290 nan 0.000 0.544 42 Q N -1.079 118.627 119.800 -0.157 0.000 2.369 42 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 42 Q C 0.902 176.574 176.000 -0.548 0.000 0.963 42 Q CA 1.537 57.123 55.803 -0.361 0.000 0.894 42 Q CB -0.012 28.425 28.738 -0.501 0.000 0.965 42 Q HN 0.652 nan 8.270 nan 0.000 0.475 43 H N -2.019 117.048 119.070 -0.004 0.000 2.777 43 H HA 0.219 4.775 4.556 -0.000 0.000 0.244 43 H C 1.028 176.334 175.328 -0.037 0.000 1.185 43 H CA 0.402 56.435 56.048 -0.025 0.000 0.945 43 H CB 0.663 30.415 29.762 -0.017 0.000 1.994 43 H HN 0.314 nan 8.280 nan 0.000 0.638 44 G N 0.594 109.421 108.800 0.044 0.000 2.442 44 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 44 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 44 G C 1.026 175.866 174.900 -0.100 0.000 1.141 44 G CA 0.421 45.543 45.100 0.037 0.000 0.763 44 G HN 0.291 nan 8.290 nan 0.000 0.554 45 Q N 0.357 120.012 119.800 -0.242 0.000 2.412 45 Q HA 0.232 4.572 4.340 -0.000 0.000 0.298 45 Q C -0.342 175.575 176.000 -0.138 0.000 0.938 45 Q CA 0.135 55.732 55.803 -0.343 0.000 0.968 45 Q CB 0.526 28.982 28.738 -0.470 0.000 1.187 45 Q HN 0.047 nan 8.270 nan 0.000 0.421 46 K N 1.615 121.978 120.400 -0.062 0.000 2.404 46 K HA 0.202 4.522 4.320 -0.000 0.000 0.257 46 K C -0.631 175.949 176.600 -0.034 0.000 1.026 46 K CA -0.709 55.558 56.287 -0.033 0.000 0.951 46 K CB 0.993 33.491 32.500 -0.003 0.000 1.203 46 K HN 0.399 nan 8.250 nan 0.000 0.446 47 R N 1.055 121.530 120.500 -0.040 0.000 2.695 47 R HA -0.027 4.313 4.340 -0.000 0.000 0.304 47 R C 0.433 176.721 176.300 -0.020 0.000 0.836 47 R CA 0.350 56.433 56.100 -0.028 0.000 1.135 47 R CB -0.395 29.888 30.300 -0.028 0.000 0.882 47 R HN 0.499 nan 8.270 nan 0.000 0.413 48 A N 3.808 126.622 122.820 -0.010 0.000 2.325 48 A HA 0.155 4.475 4.320 -0.000 0.000 0.283 48 A C 0.443 178.023 177.584 -0.007 0.000 1.211 48 A CA 0.476 52.511 52.037 -0.003 0.000 0.850 48 A CB 0.204 19.206 19.000 0.003 0.000 1.122 48 A HN 0.932 nan 8.150 nan 0.000 0.515 49 R N -2.023 118.475 120.500 -0.002 0.000 3.379 49 R HA 0.437 4.777 4.340 -0.000 0.000 0.189 49 R C 0.109 176.411 176.300 0.003 0.000 1.353 49 R CA -0.997 55.102 56.100 -0.002 0.000 0.804 49 R CB 0.272 30.570 30.300 -0.004 0.000 1.496 49 R HN 0.674 nan 8.270 nan 0.000 0.465 50 R N 2.352 122.856 120.500 0.006 0.000 2.560 50 R HA 0.295 4.635 4.340 -0.000 0.000 0.270 50 R C -2.149 174.162 176.300 0.018 0.000 1.074 50 R CA -1.226 54.881 56.100 0.011 0.000 1.140 50 R CB 0.606 30.913 30.300 0.012 0.000 1.073 50 R HN 0.461 nan 8.270 nan 0.000 0.527 51 P HA 0.156 nan 4.420 nan 0.000 0.224 51 P C -0.861 176.463 177.300 0.041 0.000 1.784 51 P CA -0.507 62.608 63.100 0.025 0.000 1.198 51 P CB 0.634 32.340 31.700 0.010 0.000 1.654 52 S N 1.449 117.189 115.700 0.067 0.000 2.642 52 S HA -0.113 4.357 4.470 -0.000 0.000 0.308 52 S C 0.748 175.407 174.600 0.099 0.000 1.255 52 S CA 0.201 58.460 58.200 0.098 0.000 1.057 52 S CB 0.163 63.455 63.200 0.155 0.000 0.785 52 S HN 0.254 nan 8.310 nan 0.000 0.500 53 D N 1.258 121.707 120.400 0.081 0.000 2.292 53 D HA -0.175 4.465 4.640 -0.000 0.000 0.205 53 D C 1.071 177.393 176.300 0.037 0.000 0.994 53 D CA 1.823 55.853 54.000 0.051 0.000 0.897 53 D CB -0.309 40.524 40.800 0.056 0.000 0.907 53 D HN 0.740 nan 8.370 nan 0.000 0.467 54 Y N 1.150 121.476 120.300 0.044 0.000 2.084 54 Y HA -0.165 4.385 4.550 -0.000 0.000 0.279 54 Y C 2.488 178.431 175.900 0.072 0.000 1.119 54 Y CA 1.597 59.742 58.100 0.074 0.000 1.101 54 Y CB -0.862 37.629 38.460 0.052 0.000 0.989 54 Y HN -0.027 nan 8.280 nan 0.000 0.484 55 A N -0.290 122.625 122.820 0.158 0.000 1.957 55 A HA -0.328 3.992 4.320 -0.000 0.000 0.224 55 A C 2.302 179.854 177.584 -0.053 0.000 1.287 55 A CA 2.724 54.801 52.037 0.068 0.000 0.682 55 A CB -1.679 17.358 19.000 0.063 0.000 0.833 55 A HN 0.378 nan 8.150 nan 0.000 0.482 56 V N -0.592 119.286 119.914 -0.060 0.000 2.246 56 V HA -0.335 3.785 4.120 -0.000 0.000 0.237 56 V C 2.544 178.541 176.094 -0.161 0.000 1.025 56 V CA 2.524 64.772 62.300 -0.087 0.000 0.993 56 V CB -0.855 30.936 31.823 -0.052 0.000 0.642 56 V HN 0.576 nan 8.190 nan 0.000 0.466 57 R N -0.073 120.324 120.500 -0.173 0.000 2.134 57 R HA -0.178 4.162 4.340 -0.000 0.000 0.248 57 R C 2.115 178.137 176.300 -0.464 0.000 1.143 57 R CA 1.660 57.650 56.100 -0.183 0.000 0.957 57 R CB -1.371 28.919 30.300 -0.016 0.000 0.867 57 R HN 0.521 nan 8.270 nan 0.000 0.441 58 L N 0.379 121.263 121.223 -0.565 0.000 2.017 58 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 58 L C 1.676 178.258 176.870 -0.480 0.000 1.073 58 L CA 1.838 56.231 54.840 -0.745 0.000 0.745 58 L CB -0.445 41.473 42.059 -0.236 0.000 0.894 58 L HN 0.094 nan 8.230 nan 0.000 0.432 59 R N 0.627 120.959 120.500 -0.280 0.000 2.113 59 R HA -0.245 4.095 4.340 -0.000 0.000 0.231 59 R C 2.106 178.262 176.300 -0.239 0.000 1.129 59 R CA 1.942 57.923 56.100 -0.199 0.000 0.915 59 R CB -1.143 29.079 30.300 -0.130 0.000 0.837 59 R HN 0.530 nan 8.270 nan 0.000 0.430 60 E N 0.811 120.873 120.200 -0.230 0.000 2.033 60 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 60 E C 1.991 178.443 176.600 -0.247 0.000 1.011 60 E CA 1.740 58.017 56.400 -0.205 0.000 0.815 60 E CB -0.067 29.541 29.700 -0.154 0.000 0.755 60 E HN 0.135 nan 8.360 nan 0.000 0.451 61 K N 0.067 120.264 120.400 -0.338 0.000 2.052 61 K HA -0.293 4.027 4.320 -0.000 0.000 0.215 61 K C 2.151 178.562 176.600 -0.315 0.000 1.053 61 K CA 2.010 58.104 56.287 -0.320 0.000 0.934 61 K CB -0.238 31.811 32.500 -0.752 0.000 0.717 61 K HN 0.202 nan 8.250 nan 0.000 0.450 62 Q N 0.910 120.498 119.800 -0.354 0.000 1.975 62 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 62 Q C 2.127 177.977 176.000 -0.249 0.000 0.990 62 Q CA 2.045 57.685 55.803 -0.271 0.000 0.845 62 Q CB -0.493 28.112 28.738 -0.221 0.000 0.913 62 Q HN 0.478 nan 8.270 nan 0.000 0.420 63 K N 1.324 121.591 120.400 -0.221 0.000 2.103 63 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 63 K C 2.080 178.532 176.600 -0.246 0.000 1.048 63 K CA 0.851 57.015 56.287 -0.206 0.000 0.930 63 K CB -1.080 31.314 32.500 -0.177 0.000 0.716 63 K HN 0.212 nan 8.250 nan 0.000 0.444 64 L N 1.919 122.978 121.223 -0.274 0.000 1.941 64 L HA -0.232 4.108 4.340 -0.000 0.000 0.224 64 L C 2.688 179.302 176.870 -0.427 0.000 1.081 64 L CA 2.178 56.819 54.840 -0.332 0.000 0.784 64 L CB -0.901 40.988 42.059 -0.283 0.000 0.894 64 L HN 0.374 nan 8.230 nan 0.000 0.436 65 R N 0.317 120.481 120.500 -0.559 0.000 2.143 65 R HA -0.264 4.076 4.340 -0.000 0.000 0.239 65 R C 2.308 178.409 176.300 -0.332 0.000 1.126 65 R CA 2.467 58.145 56.100 -0.702 0.000 0.927 65 R CB -0.547 29.283 30.300 -0.783 0.000 0.860 65 R HN 0.504 nan 8.270 nan 0.000 0.433 66 R N 0.357 120.697 120.500 -0.266 0.000 2.179 66 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 66 R C 2.292 178.531 176.300 -0.102 0.000 1.119 66 R CA 2.564 58.554 56.100 -0.185 0.000 0.915 66 R CB -1.219 28.956 30.300 -0.208 0.000 0.870 66 R HN 0.484 nan 8.270 nan 0.000 0.432 67 I N -1.933 118.570 120.570 -0.112 0.000 3.055 67 I HA -0.216 3.954 4.170 -0.000 0.000 0.277 67 I C 0.953 177.193 176.117 0.204 0.000 1.306 67 I CA 1.383 62.677 61.300 -0.009 0.000 1.426 67 I CB -0.515 37.440 38.000 -0.075 0.000 1.081 67 I HN 0.159 nan 8.210 nan 0.000 0.502 68 Y N 1.729 121.998 120.300 -0.051 0.000 2.481 68 Y HA 0.487 5.037 4.550 0.000 0.000 0.247 68 Y C 1.890 177.801 175.900 0.018 0.000 1.151 68 Y CA -0.808 57.288 58.100 -0.007 0.000 1.238 68 Y CB -0.141 38.304 38.460 -0.025 0.000 1.179 68 Y HN 0.298 nan 8.280 nan 0.000 0.524 69 G N 2.282 111.166 108.800 0.140 0.000 2.386 69 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.295 69 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.295 69 G C -0.369 174.587 174.900 0.093 0.000 0.979 69 G CA 0.557 45.719 45.100 0.103 0.000 1.193 69 G HN 0.142 nan 8.290 nan 0.000 0.508 70 I N -0.224 120.408 120.570 0.103 0.000 2.627 70 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 70 I C 0.735 176.935 176.117 0.138 0.000 1.202 70 I CA -0.876 60.497 61.300 0.121 0.000 1.050 70 I CB 1.154 39.243 38.000 0.148 0.000 1.264 70 I HN 0.446 nan 8.210 nan 0.000 0.429 71 S N 3.526 119.309 115.700 0.140 0.000 3.305 71 S HA -0.196 4.274 4.470 -0.000 0.000 0.397 71 S C 1.306 176.028 174.600 0.203 0.000 1.171 71 S CA 0.802 59.094 58.200 0.154 0.000 0.935 71 S CB 0.500 63.792 63.200 0.153 0.000 0.642 71 S HN 0.715 nan 8.310 nan 0.000 0.479 72 E N 4.082 124.389 120.200 0.179 0.000 2.047 72 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 72 E C 2.067 178.869 176.600 0.337 0.000 0.987 72 E CA 1.885 58.429 56.400 0.241 0.000 0.799 72 E CB -0.264 29.554 29.700 0.197 0.000 0.752 72 E HN 0.751 nan 8.360 nan 0.000 0.449 73 R N 0.195 120.842 120.500 0.246 0.000 2.177 73 R HA -0.246 4.094 4.340 -0.000 0.000 0.221 73 R C 2.396 178.837 176.300 0.234 0.000 1.110 73 R CA 2.352 58.584 56.100 0.220 0.000 0.875 73 R CB -0.543 29.852 30.300 0.158 0.000 0.810 73 R HN 0.223 nan 8.270 nan 0.000 0.437 74 Q N -0.657 119.266 119.800 0.204 0.000 2.165 74 Q HA -0.294 4.046 4.340 -0.000 0.000 0.215 74 Q C 1.959 178.114 176.000 0.259 0.000 1.010 74 Q CA 2.493 58.413 55.803 0.194 0.000 0.896 74 Q CB -0.457 28.393 28.738 0.187 0.000 0.956 74 Q HN 0.399 nan 8.270 nan 0.000 0.413 75 F N 1.069 121.142 119.950 0.204 0.000 2.015 75 F HA -0.327 4.200 4.527 -0.000 0.000 0.297 75 F C 2.449 178.430 175.800 0.302 0.000 1.141 75 F CA 2.255 60.455 58.000 0.334 0.000 1.192 75 F CB -0.471 38.690 39.000 0.267 0.000 0.957 75 F HN -0.074 nan 8.300 nan 0.000 0.491 76 R N 0.563 121.167 120.500 0.173 0.000 2.119 76 R HA -0.247 4.093 4.340 -0.000 0.000 0.246 76 R C 2.155 178.430 176.300 -0.042 0.000 1.146 76 R CA 1.835 57.878 56.100 -0.095 0.000 0.962 76 R CB -0.627 29.738 30.300 0.108 0.000 0.863 76 R HN 0.454 nan 8.270 nan 0.000 0.442 77 N N 0.915 119.618 118.700 0.005 0.000 2.005 77 N HA -0.258 4.482 4.740 -0.000 0.000 0.199 77 N C 1.939 177.308 175.510 -0.236 0.000 1.054 77 N CA 1.643 54.661 53.050 -0.054 0.000 0.864 77 N CB -0.614 37.879 38.487 0.009 0.000 1.063 77 N HN 0.244 nan 8.380 nan 0.000 0.428 78 L N 0.531 121.598 121.223 -0.259 0.000 2.021 78 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 78 L C 2.460 178.752 176.870 -0.963 0.000 1.074 78 L CA 1.476 56.072 54.840 -0.408 0.000 0.760 78 L CB -0.507 41.483 42.059 -0.114 0.000 0.889 78 L HN 0.143 nan 8.230 nan 0.000 0.433 79 F N 1.339 120.123 119.950 -1.943 0.000 2.037 79 F HA -0.377 4.150 4.527 -0.000 0.000 0.296 79 F C 2.225 177.517 175.800 -0.847 0.000 1.132 79 F CA 2.321 59.097 58.000 -2.039 0.000 1.211 79 F CB -0.855 37.343 39.000 -1.336 0.000 0.951 79 F HN 0.188 nan 8.300 nan 0.000 0.503 80 E N -0.085 119.349 120.200 -1.275 0.000 2.095 80 E HA -0.383 3.967 4.350 -0.000 0.000 0.212 80 E C 2.068 178.227 176.600 -0.735 0.000 1.044 80 E CA 1.910 57.643 56.400 -1.111 0.000 0.857 80 E CB -0.604 28.814 29.700 -0.469 0.000 0.764 80 E HN 0.620 nan 8.360 nan 0.000 0.462 81 E N 0.788 120.679 120.200 -0.515 0.000 2.068 81 E HA -0.293 4.057 4.350 -0.000 0.000 0.207 81 E C 1.981 178.387 176.600 -0.324 0.000 1.032 81 E CA 1.898 58.098 56.400 -0.335 0.000 0.839 81 E CB -0.383 29.176 29.700 -0.235 0.000 0.758 81 E HN 0.314 nan 8.360 nan 0.000 0.457 82 A N -0.190 122.403 122.820 -0.378 0.000 1.948 82 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 82 A C 2.338 179.769 177.584 -0.254 0.000 1.177 82 A CA 2.352 54.252 52.037 -0.228 0.000 0.636 82 A CB -0.803 18.119 19.000 -0.129 0.000 0.815 82 A HN 0.389 nan 8.150 nan 0.000 0.449 83 S N 0.200 115.627 115.700 -0.454 0.000 2.368 83 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 83 S C 1.530 175.973 174.600 -0.261 0.000 1.030 83 S CA 1.481 59.432 58.200 -0.414 0.000 0.999 83 S CB -0.238 62.498 63.200 -0.773 0.000 0.844 83 S HN 0.672 nan 8.310 nan 0.000 0.459 84 K N 0.756 120.996 120.400 -0.265 0.000 2.410 84 K HA 0.247 4.567 4.320 -0.000 0.000 0.200 84 K C 0.011 176.535 176.600 -0.126 0.000 1.023 84 K CA 0.133 56.318 56.287 -0.170 0.000 1.149 84 K CB 0.251 32.652 32.500 -0.164 0.000 0.859 84 K HN 0.121 nan 8.250 nan 0.000 0.514 85 K N 1.926 122.249 120.400 -0.127 0.000 2.753 85 K HA 0.149 4.469 4.320 -0.000 0.000 0.185 85 K C -1.140 175.421 176.600 -0.065 0.000 1.071 85 K CA -0.282 55.955 56.287 -0.085 0.000 0.999 85 K CB 0.678 33.130 32.500 -0.080 0.000 1.244 85 K HN -0.053 nan 8.250 nan 0.000 0.594 86 K N 0.747 121.115 120.400 -0.054 0.000 2.461 86 K HA -0.174 4.146 4.320 -0.000 0.000 0.252 86 K C 0.262 176.847 176.600 -0.026 0.000 1.035 86 K CA 1.373 57.638 56.287 -0.037 0.000 1.122 86 K CB -0.118 32.365 32.500 -0.027 0.000 0.739 86 K HN 0.851 nan 8.250 nan 0.000 0.452 87 G N 0.462 109.251 108.800 -0.018 0.000 2.653 87 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.656 87 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.656 87 G C -0.651 174.250 174.900 0.002 0.000 1.419 87 G CA -0.965 44.132 45.100 -0.005 0.000 0.862 87 G HN 0.419 nan 8.290 nan 0.000 0.639 88 V N 2.846 122.769 119.914 0.014 0.000 2.655 88 V HA -0.059 4.061 4.120 -0.000 0.000 0.273 88 V C 2.231 178.351 176.094 0.043 0.000 0.957 88 V CA 1.659 63.977 62.300 0.029 0.000 1.167 88 V CB -0.319 31.523 31.823 0.032 0.000 0.923 88 V HN 0.974 nan 8.190 nan 0.000 0.462 89 T N 4.565 119.141 114.554 0.037 0.000 2.760 89 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 89 T C 1.978 176.767 174.700 0.148 0.000 1.047 89 T CA 1.620 63.746 62.100 0.044 0.000 1.139 89 T CB -0.244 68.612 68.868 -0.019 0.000 0.855 89 T HN 0.888 nan 8.240 nan 0.000 0.471 90 G N 1.717 110.602 108.800 0.142 0.000 2.514 90 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 90 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 90 G C 1.903 176.879 174.900 0.126 0.000 1.198 90 G CA 1.745 46.936 45.100 0.151 0.000 0.780 90 G HN 0.654 nan 8.290 nan 0.000 0.565 91 S N 0.512 116.261 115.700 0.081 0.000 2.349 91 S HA -0.175 4.295 4.470 -0.000 0.000 0.216 91 S C 2.282 176.939 174.600 0.095 0.000 1.033 91 S CA 2.135 60.370 58.200 0.058 0.000 1.021 91 S CB -1.048 62.171 63.200 0.032 0.000 0.968 91 S HN 0.272 nan 8.310 nan 0.000 0.426 92 V N 2.100 122.070 119.914 0.093 0.000 2.257 92 V HA -0.307 3.813 4.120 -0.000 0.000 0.257 92 V C 2.088 178.299 176.094 0.194 0.000 1.077 92 V CA 2.694 65.057 62.300 0.105 0.000 1.063 92 V CB -1.316 30.542 31.823 0.059 0.000 0.664 92 V HN 0.579 nan 8.190 nan 0.000 0.450 93 F N -0.096 119.858 119.950 0.007 0.000 2.000 93 F HA -0.233 4.294 4.527 -0.000 0.000 0.295 93 F C 2.419 178.248 175.800 0.047 0.000 1.159 93 F CA 1.903 59.907 58.000 0.008 0.000 1.171 93 F CB -0.168 38.828 39.000 -0.007 0.000 0.971 93 F HN 0.052 nan 8.300 nan 0.000 0.479 94 L N 0.700 121.954 121.223 0.052 0.000 2.095 94 L HA -0.369 3.971 4.340 -0.000 0.000 0.229 94 L C 2.658 179.550 176.870 0.037 0.000 1.097 94 L CA 1.804 56.609 54.840 -0.057 0.000 0.813 94 L CB -1.775 40.263 42.059 -0.035 0.000 0.907 94 L HN 0.447 nan 8.230 nan 0.000 0.445 95 G N -0.183 108.669 108.800 0.087 0.000 2.545 95 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 95 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 95 G C 1.495 176.507 174.900 0.187 0.000 1.218 95 G CA 1.185 46.358 45.100 0.122 0.000 0.787 95 G HN 0.316 nan 8.290 nan 0.000 0.571 96 L N 0.288 121.652 121.223 0.234 0.000 2.034 96 L HA -0.209 4.131 4.340 -0.000 0.000 0.217 96 L C 2.953 179.978 176.870 0.259 0.000 1.077 96 L CA 1.000 56.002 54.840 0.270 0.000 0.769 96 L CB -0.710 41.567 42.059 0.363 0.000 0.890 96 L HN 0.222 nan 8.230 nan 0.000 0.435 97 L N -0.574 120.791 121.223 0.237 0.000 1.951 97 L HA -0.299 4.041 4.340 -0.000 0.000 0.222 97 L C 2.696 179.699 176.870 0.221 0.000 1.078 97 L CA 1.794 56.782 54.840 0.248 0.000 0.778 97 L CB -0.720 41.460 42.059 0.201 0.000 0.893 97 L HN 0.271 nan 8.230 nan 0.000 0.436 98 E N 0.290 120.626 120.200 0.226 0.000 2.013 98 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 98 E C 2.232 178.855 176.600 0.039 0.000 1.018 98 E CA 1.960 58.447 56.400 0.145 0.000 0.834 98 E CB -0.632 29.215 29.700 0.245 0.000 0.770 98 E HN 0.219 nan 8.360 nan 0.000 0.459 99 S N -0.115 115.638 115.700 0.088 0.000 2.478 99 S HA -0.227 4.243 4.470 -0.000 0.000 0.256 99 S C 0.344 174.952 174.600 0.013 0.000 1.003 99 S CA 0.599 58.823 58.200 0.040 0.000 0.976 99 S CB -0.552 62.790 63.200 0.238 0.000 0.751 99 S HN 0.209 nan 8.310 nan 0.000 0.513 100 R N 0.612 121.122 120.500 0.015 0.000 2.640 100 R HA 0.042 4.382 4.340 -0.000 0.000 0.270 100 R C 1.459 177.723 176.300 -0.059 0.000 1.024 100 R CA -0.112 55.994 56.100 0.010 0.000 1.085 100 R CB 0.232 30.534 30.300 0.003 0.000 0.963 100 R HN 0.228 nan 8.270 nan 0.000 0.426 101 L N 2.980 124.176 121.223 -0.045 0.000 1.934 101 L HA -0.294 4.046 4.340 -0.000 0.000 0.227 101 L C 1.832 178.637 176.870 -0.109 0.000 1.084 101 L CA 2.443 57.214 54.840 -0.116 0.000 0.790 101 L CB -0.987 41.006 42.059 -0.110 0.000 0.896 101 L HN 0.773 nan 8.230 nan 0.000 0.437 102 D N -0.277 120.077 120.400 -0.076 0.000 2.370 102 D HA -0.362 4.278 4.640 -0.000 0.000 0.190 102 D C 2.026 178.269 176.300 -0.094 0.000 1.019 102 D CA 2.066 56.020 54.000 -0.078 0.000 0.869 102 D CB -0.690 40.079 40.800 -0.053 0.000 0.944 102 D HN 0.624 nan 8.370 nan 0.000 0.456 103 N N -0.100 118.511 118.700 -0.148 0.000 2.049 103 N HA -0.205 4.535 4.740 -0.000 0.000 0.198 103 N C 2.207 177.622 175.510 -0.159 0.000 1.030 103 N CA 2.990 55.894 53.050 -0.243 0.000 0.870 103 N CB -0.641 37.666 38.487 -0.300 0.000 1.045 103 N HN 0.392 nan 8.380 nan 0.000 0.434 104 V N -0.635 119.181 119.914 -0.164 0.000 2.295 104 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 104 V C 2.515 178.560 176.094 -0.081 0.000 1.049 104 V CA 1.968 64.160 62.300 -0.180 0.000 1.024 104 V CB -1.111 30.571 31.823 -0.236 0.000 0.648 104 V HN 0.100 nan 8.190 nan 0.000 0.447 105 V N -0.024 119.848 119.914 -0.070 0.000 2.277 105 V HA -0.336 3.784 4.120 -0.000 0.000 0.255 105 V C 2.459 178.614 176.094 0.103 0.000 1.074 105 V CA 3.158 65.439 62.300 -0.033 0.000 1.058 105 V CB -1.304 30.476 31.823 -0.072 0.000 0.656 105 V HN 0.756 nan 8.190 nan 0.000 0.449 106 Y N 0.777 121.032 120.300 -0.075 0.000 2.114 106 Y HA -0.061 4.489 4.550 -0.000 0.000 0.284 106 Y C 2.757 178.632 175.900 -0.042 0.000 1.119 106 Y CA 1.455 59.527 58.100 -0.046 0.000 1.108 106 Y CB -0.927 37.496 38.460 -0.062 0.000 0.995 106 Y HN 0.039 nan 8.280 nan 0.000 0.491 107 R N 0.419 120.882 120.500 -0.062 0.000 2.270 107 R HA -0.232 4.108 4.340 -0.000 0.000 0.260 107 R C 0.504 176.704 176.300 -0.168 0.000 1.127 107 R CA 1.263 57.238 56.100 -0.208 0.000 0.969 107 R CB -1.268 28.889 30.300 -0.239 0.000 0.918 107 R HN 0.274 nan 8.270 nan 0.000 0.455 108 L N 0.489 121.674 121.223 -0.063 0.000 2.260 108 L HA 0.100 4.440 4.340 -0.000 0.000 0.289 108 L C 1.752 178.660 176.870 0.063 0.000 1.057 108 L CA 0.296 55.119 54.840 -0.027 0.000 0.811 108 L CB 1.271 43.382 42.059 0.086 0.000 1.184 108 L HN 0.356 nan 8.230 nan 0.000 0.429 109 G N 3.963 112.746 108.800 -0.028 0.000 3.048 109 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.226 109 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.226 109 G C 1.228 176.174 174.900 0.075 0.000 1.072 109 G CA 0.947 46.054 45.100 0.011 0.000 0.721 109 G HN 0.613 nan 8.290 nan 0.000 0.661 110 F N 1.622 121.585 119.950 0.022 0.000 2.060 110 F HA -0.167 4.360 4.527 -0.000 0.000 0.293 110 F C 2.299 178.116 175.800 0.028 0.000 1.096 110 F CA 1.055 59.065 58.000 0.016 0.000 1.241 110 F CB -0.905 38.096 39.000 0.001 0.000 0.959 110 F HN 0.336 nan 8.300 nan 0.000 0.499 111 A N -0.847 122.137 122.820 0.273 0.000 2.293 111 A HA 0.529 4.849 4.320 -0.000 0.000 0.302 111 A C 0.672 178.316 177.584 0.100 0.000 1.119 111 A CA -0.195 51.907 52.037 0.109 0.000 0.823 111 A CB 1.069 20.085 19.000 0.027 0.000 1.097 111 A HN 0.048 nan 8.150 nan 0.000 0.491 112 V N 0.361 120.177 119.914 -0.164 0.000 3.661 112 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 112 V C 0.813 176.512 176.094 -0.657 0.000 1.315 112 V CA 1.062 63.294 62.300 -0.113 0.000 1.072 112 V CB -0.217 31.582 31.823 -0.039 0.000 0.830 112 V HN 0.832 nan 8.190 nan 0.000 0.443 113 S N -0.593 114.308 115.700 -1.332 0.000 2.537 113 S HA 0.449 4.919 4.470 -0.000 0.000 0.270 113 S C 0.627 174.509 174.600 -1.196 0.000 1.142 113 S CA -0.669 56.757 58.200 -1.290 0.000 0.870 113 S CB 1.883 64.819 63.200 -0.440 0.000 1.112 113 S HN 0.039 nan 8.310 nan 0.000 0.466 114 R N 2.121 122.300 120.500 -0.534 0.000 2.117 114 R HA -0.046 4.294 4.340 -0.000 0.000 0.243 114 R C 2.091 178.314 176.300 -0.128 0.000 1.143 114 R CA 1.539 57.606 56.100 -0.056 0.000 0.968 114 R CB -0.697 29.705 30.300 0.169 0.000 0.863 114 R HN 0.679 nan 8.270 nan 0.000 0.444 115 R N 0.750 121.171 120.500 -0.132 0.000 2.061 115 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 115 R C 2.440 178.660 176.300 -0.133 0.000 1.140 115 R CA 1.855 57.900 56.100 -0.091 0.000 0.940 115 R CB -0.167 30.105 30.300 -0.047 0.000 0.839 115 R HN 0.403 nan 8.270 nan 0.000 0.429 116 Q N -0.004 119.691 119.800 -0.174 0.000 2.135 116 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 116 Q C 2.058 177.962 176.000 -0.160 0.000 0.981 116 Q CA 1.550 57.261 55.803 -0.153 0.000 0.856 116 Q CB -0.354 28.293 28.738 -0.152 0.000 0.902 116 Q HN 0.310 nan 8.270 nan 0.000 0.425 117 A N 2.319 125.023 122.820 -0.192 0.000 1.848 117 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 117 A C 2.184 179.687 177.584 -0.135 0.000 1.220 117 A CA 1.994 53.951 52.037 -0.133 0.000 0.645 117 A CB -0.937 18.007 19.000 -0.093 0.000 0.842 117 A HN 0.381 nan 8.150 nan 0.000 0.451 118 R N -0.408 120.021 120.500 -0.118 0.000 2.134 118 R HA -0.311 4.029 4.340 -0.000 0.000 0.248 118 R C 2.452 178.642 176.300 -0.184 0.000 1.143 118 R CA 2.425 58.458 56.100 -0.112 0.000 0.957 118 R CB -0.497 29.763 30.300 -0.066 0.000 0.867 118 R HN 0.782 nan 8.270 nan 0.000 0.441 119 Q N 0.352 120.008 119.800 -0.239 0.000 1.967 119 Q HA -0.252 4.088 4.340 -0.000 0.000 0.210 119 Q C 2.293 177.841 176.000 -0.754 0.000 1.005 119 Q CA 2.666 58.170 55.803 -0.498 0.000 0.862 119 Q CB -0.385 28.143 28.738 -0.350 0.000 0.939 119 Q HN 0.469 nan 8.270 nan 0.000 0.417 120 L N -0.260 120.747 121.223 -0.360 0.000 1.997 120 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 120 L C 2.198 178.786 176.870 -0.471 0.000 1.074 120 L CA 2.279 57.031 54.840 -0.148 0.000 0.763 120 L CB -1.464 40.622 42.059 0.044 0.000 0.890 120 L HN 0.204 nan 8.230 nan 0.000 0.434 121 V N 0.139 119.864 119.914 -0.316 0.000 2.226 121 V HA -0.396 3.724 4.120 -0.000 0.000 0.254 121 V C 2.879 178.857 176.094 -0.193 0.000 1.065 121 V CA 2.681 64.833 62.300 -0.247 0.000 1.039 121 V CB -1.109 30.624 31.823 -0.150 0.000 0.653 121 V HN 0.552 nan 8.190 nan 0.000 0.450 122 R N -0.776 119.654 120.500 -0.117 0.000 2.091 122 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 122 R C 2.163 178.543 176.300 0.133 0.000 1.136 122 R CA 1.833 57.952 56.100 0.032 0.000 0.959 122 R CB -0.485 29.889 30.300 0.123 0.000 0.856 122 R HN 0.743 nan 8.270 nan 0.000 0.437 123 H N -0.725 118.294 119.070 -0.085 0.000 2.563 123 H HA 0.076 4.632 4.556 -0.000 0.000 0.272 123 H C 1.225 176.530 175.328 -0.039 0.000 1.005 123 H CA -0.145 55.914 56.048 0.019 0.000 1.171 123 H CB 0.271 30.190 29.762 0.263 0.000 1.351 123 H HN 0.440 nan 8.280 nan 0.000 0.602 124 G N 1.285 109.950 108.800 -0.225 0.000 2.501 124 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.213 124 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.213 124 G C -0.491 174.089 174.900 -0.534 0.000 1.158 124 G CA -0.442 44.552 45.100 -0.178 0.000 1.079 124 G HN 0.708 nan 8.290 nan 0.000 0.586 125 H N -0.184 118.876 119.070 -0.017 0.000 2.207 125 H HA -0.150 4.406 4.556 -0.000 0.000 0.325 125 H C 0.022 175.282 175.328 -0.112 0.000 0.959 125 H CA 1.352 57.369 56.048 -0.051 0.000 1.085 125 H CB -2.132 27.608 29.762 -0.036 0.000 1.582 125 H HN 0.924 nan 8.280 nan 0.000 0.361 126 I N 1.157 121.632 120.570 -0.158 0.000 2.769 126 I HA 0.229 4.399 4.170 -0.000 0.000 0.298 126 I C 0.287 176.317 176.117 -0.145 0.000 1.128 126 I CA -0.560 60.612 61.300 -0.212 0.000 1.031 126 I CB 2.588 40.465 38.000 -0.205 0.000 1.235 126 I HN 0.199 nan 8.210 nan 0.000 0.423 127 T N 3.747 118.201 114.554 -0.167 0.000 3.410 127 T HA 0.282 4.632 4.350 -0.000 0.000 0.328 127 T C 0.190 174.835 174.700 -0.092 0.000 1.567 127 T CA -0.243 61.798 62.100 -0.100 0.000 1.626 127 T CB 0.401 69.223 68.868 -0.077 0.000 0.939 127 T HN 0.226 nan 8.240 nan 0.000 0.656 128 V N 2.417 122.281 119.914 -0.082 0.000 3.388 128 V HA -0.059 4.061 4.120 -0.000 0.000 0.301 128 V C 0.922 176.997 176.094 -0.033 0.000 1.160 128 V CA -0.154 62.101 62.300 -0.075 0.000 1.277 128 V CB 0.086 31.911 31.823 0.003 0.000 1.018 128 V HN 0.708 nan 8.190 nan 0.000 0.504 129 N N 2.797 121.485 118.700 -0.020 0.000 2.394 129 N HA 0.427 5.167 4.740 -0.000 0.000 0.288 129 N C 0.206 175.728 175.510 0.021 0.000 1.272 129 N CA 1.324 54.376 53.050 0.004 0.000 1.004 129 N CB -0.067 38.429 38.487 0.015 0.000 1.393 129 N HN 1.170 nan 8.380 nan 0.000 0.488 130 G N 1.085 109.893 108.800 0.013 0.000 2.770 130 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 130 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 130 G C 0.467 175.376 174.900 0.014 0.000 1.180 130 G CA -0.408 44.703 45.100 0.017 0.000 0.767 130 G HN 0.707 nan 8.290 nan 0.000 0.646 131 R N 0.822 121.329 120.500 0.011 0.000 3.204 131 R HA -0.232 4.108 4.340 -0.000 0.000 0.666 131 R C 1.177 177.478 176.300 0.001 0.000 0.262 131 R CA 2.884 58.989 56.100 0.008 0.000 1.629 131 R CB -0.901 29.406 30.300 0.013 0.000 0.664 131 R HN 2.209 nan 8.270 nan 0.000 0.551 132 R N -1.501 119.005 120.500 0.010 0.000 2.752 132 R HA 0.691 5.031 4.340 -0.000 0.000 0.277 132 R C -1.715 174.607 176.300 0.036 0.000 1.024 132 R CA -0.815 55.287 56.100 0.003 0.000 0.866 132 R CB 1.107 31.389 30.300 -0.030 0.000 1.278 132 R HN 0.274 nan 8.270 nan 0.000 0.473 133 V N 0.924 120.860 119.914 0.037 0.000 2.971 133 V HA 0.317 4.437 4.120 -0.000 0.000 0.309 133 V C -0.748 175.363 176.094 0.028 0.000 1.130 133 V CA -0.314 62.043 62.300 0.096 0.000 0.964 133 V CB 2.081 34.100 31.823 0.326 0.000 1.029 133 V HN 0.995 nan 8.190 nan 0.000 0.427 134 D N 2.931 123.350 120.400 0.032 0.000 2.696 134 D HA 0.147 4.787 4.640 -0.000 0.000 0.269 134 D C -0.391 175.919 176.300 0.017 0.000 1.319 134 D CA -0.221 53.771 54.000 -0.014 0.000 0.826 134 D CB 0.515 41.303 40.800 -0.020 0.000 1.086 134 D HN 0.407 nan 8.370 nan 0.000 0.481 135 L N 1.081 122.346 121.223 0.071 0.000 2.328 135 L HA 0.338 4.678 4.340 -0.000 0.000 0.280 135 L C -2.160 174.748 176.870 0.063 0.000 1.111 135 L CA -1.828 53.059 54.840 0.078 0.000 0.909 135 L CB 0.975 43.108 42.059 0.123 0.000 1.277 135 L HN -0.299 nan 8.230 nan 0.000 0.433 136 P HA -0.056 nan 4.420 nan 0.000 0.271 136 P C 0.428 177.741 177.300 0.021 0.000 1.601 136 P CA 0.535 63.629 63.100 -0.010 0.000 0.856 136 P CB 0.028 31.711 31.700 -0.029 0.000 1.820 137 S N -2.721 113.016 115.700 0.061 0.000 4.471 137 S HA -0.020 4.450 4.470 -0.000 0.000 0.191 137 S C 0.573 175.263 174.600 0.150 0.000 1.128 137 S CA -0.359 57.895 58.200 0.090 0.000 1.153 137 S CB -0.862 62.392 63.200 0.091 0.000 1.583 137 S HN 0.156 nan 8.310 nan 0.000 0.590 138 Y N 5.428 125.732 120.300 0.006 0.000 2.523 138 Y HA -0.237 4.313 4.550 -0.000 0.000 0.415 138 Y C 0.851 176.762 175.900 0.018 0.000 1.141 138 Y CA 0.032 58.138 58.100 0.010 0.000 1.596 138 Y CB 0.175 38.633 38.460 -0.005 0.000 1.095 138 Y HN 0.465 nan 8.280 nan 0.000 0.465 139 R N 3.573 124.300 120.500 0.378 0.000 2.973 139 R HA 0.072 4.412 4.340 -0.000 0.000 0.277 139 R C -0.847 175.530 176.300 0.129 0.000 1.000 139 R CA 0.329 56.562 56.100 0.221 0.000 1.175 139 R CB 0.322 30.753 30.300 0.219 0.000 1.113 139 R HN 0.486 nan 8.270 nan 0.000 0.495 140 V N 4.325 124.314 119.914 0.124 0.000 2.220 140 V HA 0.212 4.332 4.120 -0.000 0.000 0.265 140 V C 0.516 176.763 176.094 0.255 0.000 1.078 140 V CA -0.570 61.802 62.300 0.120 0.000 0.872 140 V CB 0.482 32.380 31.823 0.125 0.000 1.121 140 V HN 0.677 nan 8.190 nan 0.000 0.460 141 R N 4.092 124.698 120.500 0.177 0.000 2.503 141 R HA -0.073 4.267 4.340 -0.000 0.000 0.271 141 R C -1.854 174.488 176.300 0.071 0.000 0.960 141 R CA -0.513 55.670 56.100 0.139 0.000 1.104 141 R CB 0.297 30.674 30.300 0.128 0.000 0.879 141 R HN 0.325 nan 8.270 nan 0.000 0.420 142 P HA -0.197 nan 4.420 nan 0.000 0.023 142 P C -0.289 176.836 177.300 -0.292 0.000 0.601 142 P CA 1.755 64.763 63.100 -0.153 0.000 1.020 142 P CB -0.848 30.803 31.700 -0.082 0.000 1.869 143 G N -0.002 108.522 108.800 -0.461 0.000 2.587 143 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.245 143 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.245 143 G C -0.452 174.429 174.900 -0.032 0.000 0.959 143 G CA -0.506 44.352 45.100 -0.403 0.000 1.268 143 G HN 0.306 nan 8.290 nan 0.000 0.448 144 D N 0.428 120.887 120.400 0.099 0.000 2.650 144 D HA 0.609 5.249 4.640 -0.000 0.000 0.255 144 D C 0.707 177.031 176.300 0.040 0.000 1.135 144 D CA -0.243 53.782 54.000 0.042 0.000 1.099 144 D CB 1.004 41.815 40.800 0.018 0.000 1.273 144 D HN 0.672 nan 8.370 nan 0.000 0.628 145 E N 0.066 120.272 120.200 0.010 0.000 2.202 145 E HA 0.660 5.010 4.350 -0.000 0.000 0.272 145 E C -0.649 175.935 176.600 -0.027 0.000 0.951 145 E CA -0.815 55.590 56.400 0.008 0.000 0.813 145 E CB 1.933 31.642 29.700 0.016 0.000 1.151 145 E HN 0.303 nan 8.360 nan 0.000 0.398 146 I N -2.091 118.463 120.570 -0.026 0.000 2.890 146 I HA 0.834 5.004 4.170 -0.000 0.000 0.301 146 I C -1.035 175.007 176.117 -0.125 0.000 1.579 146 I CA -0.893 60.349 61.300 -0.098 0.000 0.959 146 I CB 1.022 38.920 38.000 -0.170 0.000 1.368 146 I HN 0.945 nan 8.210 nan 0.000 0.536 147 A N 0.518 123.163 122.820 -0.291 0.000 2.429 147 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 147 A C -1.299 176.043 177.584 -0.403 0.000 1.032 147 A CA -0.292 51.422 52.037 -0.537 0.000 0.572 147 A CB -0.271 18.831 19.000 0.169 0.000 1.487 147 A HN 1.547 nan 8.150 nan 0.000 0.632 148 V N 1.774 121.578 119.914 -0.184 0.000 2.529 148 V HA 0.301 4.421 4.120 -0.000 0.000 0.249 148 V C 1.312 177.410 176.094 0.008 0.000 1.021 148 V CA 0.683 62.982 62.300 -0.002 0.000 1.203 148 V CB -1.674 30.253 31.823 0.175 0.000 1.136 148 V HN 1.700 nan 8.190 nan 0.000 0.474 149 A N 3.947 126.753 122.820 -0.023 0.000 2.536 149 A HA 0.190 4.510 4.320 -0.000 0.000 0.234 149 A C 1.220 178.821 177.584 0.029 0.000 1.076 149 A CA -0.000 52.036 52.037 -0.000 0.000 0.769 149 A CB 0.095 19.092 19.000 -0.005 0.000 1.020 149 A HN 0.890 nan 8.150 nan 0.000 0.508 150 E N 0.813 121.027 120.200 0.023 0.000 2.165 150 E HA -0.284 4.066 4.350 -0.000 0.000 0.234 150 E C 1.031 177.648 176.600 0.028 0.000 0.823 150 E CA 2.348 58.763 56.400 0.024 0.000 1.059 150 E CB -0.463 29.250 29.700 0.020 0.000 0.874 150 E HN 0.633 nan 8.360 nan 0.000 0.555 151 K N 0.215 120.630 120.400 0.026 0.000 2.639 151 K HA -0.109 4.211 4.320 -0.000 0.000 0.195 151 K C 1.734 178.344 176.600 0.016 0.000 1.044 151 K CA 1.167 57.466 56.287 0.020 0.000 0.930 151 K CB -0.552 31.960 32.500 0.020 0.000 0.776 151 K HN 0.257 nan 8.250 nan 0.000 0.495 152 S N 0.128 115.845 115.700 0.028 0.000 2.468 152 S HA 0.025 4.495 4.470 -0.000 0.000 0.226 152 S C 0.542 175.148 174.600 0.011 0.000 1.051 152 S CA -0.381 57.827 58.200 0.013 0.000 0.943 152 S CB 0.179 63.424 63.200 0.075 0.000 0.810 152 S HN 0.250 nan 8.310 nan 0.000 0.509 153 R N 3.034 123.553 120.500 0.032 0.000 3.097 153 R HA 0.176 4.516 4.340 -0.000 0.000 0.212 153 R C 0.465 176.776 176.300 0.018 0.000 1.651 153 R CA 0.868 56.991 56.100 0.038 0.000 1.134 153 R CB -1.073 29.252 30.300 0.043 0.000 1.241 153 R HN 0.774 nan 8.270 nan 0.000 0.640 154 N N -1.311 117.392 118.700 0.006 0.000 2.291 154 N HA -0.082 4.658 4.740 -0.000 0.000 0.326 154 N C -0.642 174.859 175.510 -0.015 0.000 1.121 154 N CA -0.354 52.694 53.050 -0.003 0.000 1.320 154 N CB -0.134 38.351 38.487 -0.004 0.000 2.071 154 N HN 0.053 nan 8.380 nan 0.000 0.954 155 L N 2.821 124.026 121.223 -0.030 0.000 2.380 155 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 155 L C 1.971 178.824 176.870 -0.029 0.000 1.138 155 L CA 0.522 55.335 54.840 -0.044 0.000 0.832 155 L CB 0.726 42.732 42.059 -0.088 0.000 1.124 155 L HN 0.188 nan 8.230 nan 0.000 0.454 156 E N 2.496 122.681 120.200 -0.025 0.000 2.136 156 E HA -0.242 4.108 4.350 -0.000 0.000 0.208 156 E C 1.816 178.407 176.600 -0.014 0.000 1.035 156 E CA 1.843 58.233 56.400 -0.017 0.000 0.838 156 E CB 0.191 29.881 29.700 -0.016 0.000 0.748 156 E HN 0.641 nan 8.360 nan 0.000 0.459 157 L N 0.272 121.483 121.223 -0.020 0.000 2.156 157 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 157 L C 2.604 179.473 176.870 -0.001 0.000 1.095 157 L CA 0.329 55.161 54.840 -0.013 0.000 0.770 157 L CB -0.429 41.618 42.059 -0.020 0.000 0.914 157 L HN 0.149 nan 8.230 nan 0.000 0.439 158 I N 0.268 120.834 120.570 -0.006 0.000 2.091 158 I HA -0.367 3.803 4.170 -0.000 0.000 0.240 158 I C 2.754 178.887 176.117 0.028 0.000 1.046 158 I CA 1.642 62.957 61.300 0.024 0.000 1.306 158 I CB -1.072 36.939 38.000 0.017 0.000 1.018 158 I HN 0.316 nan 8.210 nan 0.000 0.404 159 R N 1.209 121.716 120.500 0.011 0.000 2.148 159 R HA -0.229 4.111 4.340 -0.000 0.000 0.230 159 R C 2.323 178.626 176.300 0.004 0.000 1.120 159 R CA 1.848 57.952 56.100 0.006 0.000 0.902 159 R CB -0.860 29.440 30.300 -0.001 0.000 0.839 159 R HN 0.319 nan 8.270 nan 0.000 0.431 160 Q N 0.168 119.968 119.800 0.001 0.000 2.105 160 Q HA -0.277 4.063 4.340 -0.000 0.000 0.217 160 Q C 1.928 177.929 176.000 0.003 0.000 1.029 160 Q CA 2.559 58.362 55.803 -0.000 0.000 0.899 160 Q CB -0.955 27.782 28.738 -0.001 0.000 1.000 160 Q HN 0.454 nan 8.270 nan 0.000 0.414 161 N N -0.210 118.498 118.700 0.012 0.000 2.048 161 N HA -0.044 4.696 4.740 -0.000 0.000 0.193 161 N C 1.954 177.461 175.510 -0.005 0.000 1.061 161 N CA 1.135 54.196 53.050 0.017 0.000 0.849 161 N CB -0.547 37.970 38.487 0.050 0.000 1.044 161 N HN 0.142 nan 8.380 nan 0.000 0.429 162 L N 0.630 121.855 121.223 0.005 0.000 2.129 162 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 162 L C 2.260 179.105 176.870 -0.040 0.000 1.087 162 L CA 1.298 56.116 54.840 -0.037 0.000 0.757 162 L CB -0.475 41.589 42.059 0.008 0.000 0.896 162 L HN 0.379 nan 8.230 nan 0.000 0.434 163 E N 0.491 120.680 120.200 -0.019 0.000 2.011 163 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 163 E C 2.280 178.867 176.600 -0.022 0.000 0.979 163 E CA 1.012 57.401 56.400 -0.018 0.000 0.822 163 E CB -0.122 29.572 29.700 -0.009 0.000 0.782 163 E HN 0.315 nan 8.360 nan 0.000 0.459 164 A N 0.896 123.706 122.820 -0.017 0.000 1.978 164 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 164 A C 2.069 179.640 177.584 -0.023 0.000 1.170 164 A CA 1.933 53.960 52.037 -0.017 0.000 0.636 164 A CB -0.759 18.234 19.000 -0.012 0.000 0.810 164 A HN 0.506 nan 8.150 nan 0.000 0.448 165 M N 0.670 120.252 119.600 -0.030 0.000 2.661 165 M HA -0.125 4.355 4.480 -0.000 0.000 0.273 165 M C 0.593 176.863 176.300 -0.051 0.000 1.068 165 M CA 1.639 56.911 55.300 -0.046 0.000 1.079 165 M CB -1.046 31.507 32.600 -0.078 0.000 1.223 165 M HN 0.253 nan 8.290 nan 0.000 0.495 166 K N 1.883 122.245 120.400 -0.062 0.000 4.678 166 K HA -0.143 4.177 4.320 -0.000 0.000 0.256 166 K C 0.452 177.027 176.600 -0.042 0.000 0.721 166 K CA 0.691 56.944 56.287 -0.056 0.000 0.722 166 K CB -2.181 30.292 32.500 -0.044 0.000 2.169 166 K HN 0.819 nan 8.250 nan 0.000 0.381 167 G N 1.188 109.961 108.800 -0.044 0.000 3.262 167 G HA2 0.050 4.010 3.960 -0.000 0.000 0.148 167 G HA3 0.050 4.010 3.960 -0.000 0.000 0.148 167 G C -0.912 173.970 174.900 -0.029 0.000 1.197 167 G CA -0.859 44.222 45.100 -0.031 0.000 1.469 167 G HN 0.360 nan 8.290 nan 0.000 0.717 168 R N 0.844 121.330 120.500 -0.023 0.000 2.840 168 R HA 0.323 4.663 4.340 -0.000 0.000 0.272 168 R C 0.289 176.575 176.300 -0.023 0.000 0.975 168 R CA 0.587 56.678 56.100 -0.016 0.000 1.132 168 R CB 0.156 30.451 30.300 -0.008 0.000 1.024 168 R HN 0.472 nan 8.270 nan 0.000 0.455 169 K N -0.115 120.279 120.400 -0.010 0.000 2.221 169 K HA 0.425 4.745 4.320 -0.000 0.000 0.243 169 K C -0.081 176.518 176.600 -0.002 0.000 0.968 169 K CA -0.827 55.454 56.287 -0.010 0.000 0.846 169 K CB 1.457 33.961 32.500 0.007 0.000 1.141 169 K HN 0.268 nan 8.250 nan 0.000 0.434 170 V N 0.494 120.402 119.914 -0.010 0.000 6.227 170 V HA 0.379 4.499 4.120 -0.000 0.000 0.208 170 V C 1.038 177.194 176.094 0.104 0.000 1.547 170 V CA 0.117 62.414 62.300 -0.005 0.000 0.816 170 V CB 0.186 31.940 31.823 -0.114 0.000 1.454 170 V HN 0.959 nan 8.190 nan 0.000 0.355 171 G N -0.694 108.223 108.800 0.195 0.000 2.938 171 G HA2 0.496 4.456 3.960 -0.000 0.000 0.258 171 G HA3 0.496 4.456 3.960 -0.000 0.000 0.258 171 G C -2.231 172.919 174.900 0.417 0.000 1.356 171 G CA -0.445 44.941 45.100 0.475 0.000 1.052 171 G HN 0.485 nan 8.290 nan 0.000 0.550 172 P HA 0.095 nan 4.420 nan 0.000 0.253 172 P C 0.203 177.775 177.300 0.452 0.000 1.260 172 P CA 0.374 63.664 63.100 0.316 0.000 0.800 172 P CB -0.143 31.662 31.700 0.174 0.000 1.162 173 W N -1.010 120.357 121.300 0.113 0.000 2.355 173 W HA 0.396 5.056 4.660 0.000 0.000 0.303 173 W C -0.830 175.856 176.519 0.279 0.000 0.939 173 W CA -0.437 57.044 57.345 0.227 0.000 1.377 173 W CB 0.104 29.759 29.460 0.325 0.000 1.048 173 W HN -0.367 nan 8.180 nan 0.000 0.542 174 L N 3.305 124.401 121.223 -0.212 0.000 2.319 174 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 174 L C -0.178 176.603 176.870 -0.148 0.000 1.005 174 L CA -0.821 53.749 54.840 -0.450 0.000 0.828 174 L CB 1.799 43.317 42.059 -0.902 0.000 1.227 174 L HN -0.083 nan 8.230 nan 0.000 0.415 175 S N 5.075 120.734 115.700 -0.070 0.000 2.399 175 S HA 0.367 4.837 4.470 -0.000 0.000 0.301 175 S C -0.022 174.549 174.600 -0.048 0.000 1.093 175 S CA -0.667 57.517 58.200 -0.026 0.000 1.077 175 S CB 0.273 63.479 63.200 0.011 0.000 0.980 175 S HN 0.522 nan 8.310 nan 0.000 0.494 176 L N 0.839 122.023 121.223 -0.066 0.000 2.334 176 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 176 L C -0.044 176.775 176.870 -0.086 0.000 1.108 176 L CA -0.320 54.461 54.840 -0.098 0.000 0.875 176 L CB 0.240 42.233 42.059 -0.111 0.000 1.246 176 L HN 0.408 nan 8.230 nan 0.000 0.439 177 D N 3.863 124.216 120.400 -0.079 0.000 2.518 177 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 177 D C 1.051 177.293 176.300 -0.095 0.000 1.138 177 D CA -0.370 53.595 54.000 -0.058 0.000 0.964 177 D CB 1.560 42.352 40.800 -0.013 0.000 1.011 177 D HN 0.534 nan 8.370 nan 0.000 0.517 178 V N 2.420 122.261 119.914 -0.122 0.000 3.186 178 V HA -0.157 3.963 4.120 -0.000 0.000 0.270 178 V C 1.919 177.965 176.094 -0.079 0.000 1.149 178 V CA 0.947 63.161 62.300 -0.144 0.000 1.160 178 V CB -0.904 30.847 31.823 -0.120 0.000 0.758 178 V HN 0.518 nan 8.190 nan 0.000 0.516 179 E N 1.539 121.711 120.200 -0.047 0.000 4.228 179 E HA -0.095 4.255 4.350 -0.000 0.000 0.560 179 E C 1.615 178.215 176.600 -0.000 0.000 0.656 179 E CA 0.814 57.203 56.400 -0.018 0.000 3.740 179 E CB -0.428 29.267 29.700 -0.009 0.000 1.471 179 E HN 0.486 nan 8.360 nan 0.000 0.348 180 G N 0.736 109.546 108.800 0.017 0.000 3.084 180 G HA2 0.150 4.110 3.960 -0.000 0.000 0.254 180 G HA3 0.150 4.110 3.960 -0.000 0.000 0.254 180 G C -0.314 174.630 174.900 0.073 0.000 0.834 180 G CA 0.056 45.179 45.100 0.038 0.000 1.999 180 G HN 0.319 nan 8.290 nan 0.000 0.611 181 M N 0.513 120.154 119.600 0.069 0.000 3.590 181 M HA -0.216 4.264 4.480 -0.000 0.000 0.160 181 M C 0.180 176.671 176.300 0.318 0.000 1.460 181 M CA 1.187 56.569 55.300 0.137 0.000 0.958 181 M CB -1.565 31.183 32.600 0.246 0.000 1.312 181 M HN 0.590 nan 8.290 nan 0.000 0.501 182 K N 0.750 121.292 120.400 0.236 0.000 2.553 182 K HA 0.827 5.147 4.320 -0.000 0.000 0.250 182 K C -0.199 176.536 176.600 0.225 0.000 0.953 182 K CA -0.728 55.734 56.287 0.291 0.000 0.800 182 K CB 2.015 34.595 32.500 0.133 0.000 1.243 182 K HN 0.428 nan 8.250 nan 0.000 0.435 183 G N 1.988 111.000 108.800 0.353 0.000 2.417 183 G HA2 0.534 4.494 3.960 -0.000 0.000 0.334 183 G HA3 0.534 4.494 3.960 -0.000 0.000 0.334 183 G C -1.096 173.864 174.900 0.100 0.000 1.150 183 G CA -0.556 44.669 45.100 0.208 0.000 0.923 183 G HN 0.291 nan 8.290 nan 0.000 0.485 184 K N 1.372 121.803 120.400 0.051 0.000 2.535 184 K HA 0.257 4.577 4.320 -0.000 0.000 0.250 184 K C -1.568 175.090 176.600 0.098 0.000 0.948 184 K CA -0.685 55.637 56.287 0.058 0.000 0.796 184 K CB 2.085 34.611 32.500 0.043 0.000 1.216 184 K HN 0.540 nan 8.250 nan 0.000 0.432 185 F N 4.581 124.479 119.950 -0.087 0.000 2.389 185 F HA 0.164 4.691 4.527 -0.000 0.000 0.337 185 F C 0.620 176.403 175.800 -0.029 0.000 1.112 185 F CA -0.470 57.467 58.000 -0.104 0.000 1.192 185 F CB 0.829 39.773 39.000 -0.093 0.000 1.185 185 F HN 0.464 nan 8.300 nan 0.000 0.552 186 L N 2.483 123.773 121.223 0.111 0.000 2.327 186 L HA 0.315 4.655 4.340 -0.000 0.000 0.192 186 L C -0.203 176.371 176.870 -0.493 0.000 1.158 186 L CA -0.060 54.696 54.840 -0.140 0.000 0.813 186 L CB -0.099 42.025 42.059 0.107 0.000 1.021 186 L HN 0.541 nan 8.230 nan 0.000 0.481 187 R N -0.783 119.481 120.500 -0.393 0.000 2.728 187 R HA 0.398 4.738 4.340 -0.000 0.000 0.274 187 R C -1.676 174.733 176.300 0.182 0.000 1.030 187 R CA -0.764 55.151 56.100 -0.308 0.000 0.876 187 R CB 0.468 30.715 30.300 -0.088 0.000 1.259 187 R HN 0.058 nan 8.270 nan 0.000 0.468 188 L N 3.762 125.101 121.223 0.194 0.000 2.999 188 L HA -0.064 4.276 4.340 -0.000 0.000 0.304 188 L C -1.518 175.506 176.870 0.257 0.000 1.104 188 L CA -0.293 54.736 54.840 0.315 0.000 0.911 188 L CB -0.557 41.584 42.059 0.138 0.000 1.341 188 L HN 0.503 nan 8.230 nan 0.000 0.487 189 P HA 0.007 nan 4.420 nan 0.000 0.271 189 P C -0.734 176.394 177.300 -0.286 0.000 1.238 189 P CA -0.047 62.713 63.100 -0.567 0.000 0.794 189 P CB 0.902 31.921 31.700 -1.136 0.000 0.959 190 D N 0.149 120.336 120.400 -0.355 0.000 2.879 190 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 190 D C 1.096 177.277 176.300 -0.198 0.000 1.171 190 D CA -0.531 53.358 54.000 -0.185 0.000 0.868 190 D CB 2.092 42.828 40.800 -0.105 0.000 1.598 190 D HN 0.237 nan 8.370 nan 0.000 0.497 191 R N 2.622 123.044 120.500 -0.130 0.000 2.363 191 R HA -0.357 3.983 4.340 -0.000 0.000 0.189 191 R C 1.190 177.407 176.300 -0.137 0.000 1.046 191 R CA 2.568 58.600 56.100 -0.112 0.000 0.394 191 R CB -1.021 29.238 30.300 -0.069 0.000 0.716 191 R HN 0.632 nan 8.270 nan 0.000 0.256 192 E N 1.173 121.308 120.200 -0.109 0.000 2.196 192 E HA -0.241 4.109 4.350 -0.000 0.000 0.222 192 E C 1.506 178.032 176.600 -0.124 0.000 1.072 192 E CA 2.323 58.665 56.400 -0.097 0.000 0.902 192 E CB -0.735 28.921 29.700 -0.073 0.000 0.780 192 E HN 0.805 nan 8.360 nan 0.000 0.467 193 D N 0.269 120.552 120.400 -0.194 0.000 2.392 193 D HA -0.106 4.534 4.640 -0.000 0.000 0.228 193 D C -0.137 175.983 176.300 -0.300 0.000 1.003 193 D CA 0.461 54.313 54.000 -0.245 0.000 0.917 193 D CB 0.049 40.622 40.800 -0.379 0.000 0.890 193 D HN 0.116 nan 8.370 nan 0.000 0.532 194 L N 1.171 122.245 121.223 -0.248 0.000 2.324 194 L HA 0.413 4.753 4.340 -0.000 0.000 0.274 194 L C 1.192 178.006 176.870 -0.093 0.000 1.012 194 L CA -0.941 53.793 54.840 -0.176 0.000 0.859 194 L CB 0.376 42.318 42.059 -0.196 0.000 1.224 194 L HN -0.154 nan 8.230 nan 0.000 0.429 195 A N 4.967 127.759 122.820 -0.046 0.000 2.546 195 A HA -0.066 4.254 4.320 -0.000 0.000 0.190 195 A C 0.777 178.333 177.584 -0.047 0.000 1.102 195 A CA 0.934 52.953 52.037 -0.030 0.000 0.909 195 A CB -0.968 18.034 19.000 0.004 0.000 0.818 195 A HN 0.835 nan 8.150 nan 0.000 0.557 196 L N -1.609 119.591 121.223 -0.039 0.000 3.581 196 L HA -0.093 4.247 4.340 -0.000 0.000 0.539 196 L C -2.304 174.510 176.870 -0.094 0.000 1.001 196 L CA -0.207 54.590 54.840 -0.071 0.000 1.082 196 L CB -2.228 39.782 42.059 -0.082 0.000 0.853 196 L HN 0.408 nan 8.230 nan 0.000 0.683 197 P HA 0.406 nan 4.420 nan 0.000 0.271 197 P C 0.410 177.645 177.300 -0.108 0.000 1.218 197 P CA 0.362 63.408 63.100 -0.090 0.000 0.780 197 P CB 2.211 33.861 31.700 -0.082 0.000 0.901 198 V N -1.010 118.846 119.914 -0.096 0.000 6.627 198 V HA 0.296 4.416 4.120 -0.000 0.000 0.066 198 V C 0.253 176.301 176.094 -0.078 0.000 0.866 198 V CA 0.403 62.642 62.300 -0.102 0.000 0.809 198 V CB -0.395 31.353 31.823 -0.126 0.000 1.383 198 V HN 0.806 nan 8.190 nan 0.000 0.689 199 N N 0.664 119.323 118.700 -0.069 0.000 2.962 199 N HA -0.076 4.664 4.740 -0.000 0.000 0.367 199 N C 0.321 175.810 175.510 -0.035 0.000 1.140 199 N CA 1.415 54.438 53.050 -0.045 0.000 0.860 199 N CB -0.498 37.966 38.487 -0.037 0.000 2.341 199 N HN 0.916 nan 8.380 nan 0.000 0.370 200 E N -1.094 119.099 120.200 -0.012 0.000 2.088 200 E HA 0.016 4.366 4.350 -0.000 0.000 0.273 200 E C 0.650 177.280 176.600 0.050 0.000 1.066 200 E CA 0.088 56.499 56.400 0.019 0.000 1.989 200 E CB -0.420 29.298 29.700 0.031 0.000 3.119 200 E HN 0.293 nan 8.360 nan 0.000 1.067 201 Q N 2.044 121.873 119.800 0.049 0.000 2.045 201 Q HA -0.234 4.106 4.340 -0.000 0.000 0.215 201 Q C 2.454 178.495 176.000 0.069 0.000 1.026 201 Q CA 2.534 58.376 55.803 0.064 0.000 0.885 201 Q CB -0.963 27.800 28.738 0.042 0.000 0.984 201 Q HN 0.522 nan 8.270 nan 0.000 0.414 202 L N -0.008 121.236 121.223 0.035 0.000 2.064 202 L HA -0.316 4.024 4.340 -0.000 0.000 0.234 202 L C 2.579 179.485 176.870 0.059 0.000 1.103 202 L CA 2.143 56.994 54.840 0.019 0.000 0.824 202 L CB -1.563 40.478 42.059 -0.030 0.000 0.919 202 L HN 0.098 nan 8.230 nan 0.000 0.447 203 V N -0.050 119.895 119.914 0.052 0.000 2.261 203 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 203 V C 2.372 178.659 176.094 0.321 0.000 1.047 203 V CA 2.187 64.563 62.300 0.127 0.000 1.015 203 V CB -0.535 31.346 31.823 0.098 0.000 0.642 203 V HN 0.293 nan 8.190 nan 0.000 0.446 204 I N 0.251 120.945 120.570 0.207 0.000 2.226 204 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 204 I C 2.426 178.678 176.117 0.225 0.000 1.100 204 I CA 1.566 62.976 61.300 0.183 0.000 1.374 204 I CB -0.768 37.363 38.000 0.219 0.000 1.057 204 I HN 0.339 nan 8.210 nan 0.000 0.413 205 E N 0.444 120.756 120.200 0.186 0.000 2.023 205 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 205 E C 2.186 178.871 176.600 0.141 0.000 1.003 205 E CA 1.734 58.218 56.400 0.140 0.000 0.809 205 E CB -0.533 29.227 29.700 0.100 0.000 0.755 205 E HN 0.457 nan 8.360 nan 0.000 0.449 206 F N 1.219 121.163 119.950 -0.010 0.000 2.063 206 F HA -0.393 4.134 4.527 -0.000 0.000 0.296 206 F C 2.033 177.751 175.800 -0.137 0.000 1.093 206 F CA 1.913 59.842 58.000 -0.119 0.000 1.229 206 F CB -0.612 38.284 39.000 -0.172 0.000 0.971 206 F HN 0.026 nan 8.300 nan 0.000 0.491 207 Y N 0.562 120.854 120.300 -0.014 0.000 2.089 207 Y HA -0.099 4.451 4.550 -0.000 0.000 0.282 207 Y C 2.006 177.834 175.900 -0.120 0.000 1.139 207 Y CA 1.508 59.503 58.100 -0.175 0.000 1.123 207 Y CB -1.378 36.919 38.460 -0.270 0.000 0.980 207 Y HN 0.086 nan 8.280 nan 0.000 0.493 208 S N 1.623 117.397 115.700 0.125 0.000 3.776 208 S HA -0.153 4.317 4.470 -0.000 0.000 0.453 208 S C -0.066 174.558 174.600 0.040 0.000 1.121 208 S CA 0.148 58.411 58.200 0.105 0.000 0.869 208 S CB -0.046 63.206 63.200 0.087 0.000 0.648 208 S HN 0.289 nan 8.310 nan 0.000 0.469 209 R N 0.000 120.536 120.500 0.060 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.117 56.100 0.028 0.000 0.921 209 R CB 0.000 30.312 30.300 0.019 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535