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 2gya_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 1.569 121.768 120.200 -0.001 0.000 2.244 2 E HA 0.537 4.887 4.350 -0.000 0.000 0.260 2 E C -1.811 174.787 176.600 -0.003 0.000 0.884 2 E CA -0.597 55.802 56.400 -0.001 0.000 0.777 2 E CB 2.442 32.140 29.700 -0.003 0.000 1.197 2 E HN 0.181 nan 8.360 nan 0.000 0.416 3 L N 2.944 124.166 121.223 -0.002 0.000 2.283 3 L HA 0.132 4.472 4.340 -0.000 0.000 0.287 3 L C -0.041 176.823 176.870 -0.010 0.000 1.073 3 L CA -0.284 54.552 54.840 -0.007 0.000 0.822 3 L CB 1.105 43.161 42.059 -0.005 0.000 1.186 3 L HN 0.383 nan 8.230 nan 0.000 0.436 4 V N 6.203 126.109 119.914 -0.013 0.000 2.450 4 V HA 0.108 4.228 4.120 -0.000 0.000 0.281 4 V C 0.320 176.403 176.094 -0.019 0.000 1.019 4 V CA -0.277 62.014 62.300 -0.015 0.000 1.062 4 V CB 0.342 32.155 31.823 -0.016 0.000 0.979 4 V HN 0.512 nan 8.190 nan 0.000 0.477 5 L N 7.375 128.587 121.223 -0.018 0.000 2.475 5 L HA 0.496 4.836 4.340 -0.000 0.000 0.253 5 L C 0.475 177.328 176.870 -0.028 0.000 1.198 5 L CA 0.425 55.252 54.840 -0.021 0.000 0.814 5 L CB 0.549 42.599 42.059 -0.015 0.000 1.134 5 L HN 0.592 nan 8.230 nan 0.000 0.478 6 K N 0.064 120.444 120.400 -0.033 0.000 2.371 6 K HA 0.375 4.695 4.320 -0.000 0.000 0.251 6 K C -1.192 175.377 176.600 -0.052 0.000 0.934 6 K CA -0.879 55.383 56.287 -0.041 0.000 0.798 6 K CB 2.038 34.515 32.500 -0.038 0.000 1.204 6 K HN 0.530 nan 8.250 nan 0.000 0.427 7 D N 0.521 120.878 120.400 -0.071 0.000 2.451 7 D HA 0.270 4.910 4.640 -0.000 0.000 0.259 7 D C 1.010 177.261 176.300 -0.082 0.000 1.201 7 D CA -0.009 53.926 54.000 -0.108 0.000 1.028 7 D CB 1.157 41.869 40.800 -0.147 0.000 1.095 7 D HN 0.488 nan 8.370 nan 0.000 0.539 8 A N 0.120 122.884 122.820 -0.094 0.000 1.978 8 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 8 A C 1.829 179.389 177.584 -0.041 0.000 1.170 8 A CA 1.538 53.548 52.037 -0.045 0.000 0.636 8 A CB -0.743 18.241 19.000 -0.027 0.000 0.810 8 A HN 0.683 nan 8.150 nan 0.000 0.448 9 Q N 0.413 120.178 119.800 -0.059 0.000 2.415 9 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 9 Q C 0.522 176.498 176.000 -0.040 0.000 0.946 9 Q CA 0.837 56.613 55.803 -0.045 0.000 0.951 9 Q CB -0.313 28.393 28.738 -0.053 0.000 1.026 9 Q HN 0.905 nan 8.270 nan 0.000 0.510 10 S N -2.345 113.330 115.700 -0.042 0.000 3.581 10 S HA -0.265 4.204 4.470 -0.000 0.000 0.354 10 S C 0.269 174.847 174.600 -0.037 0.000 1.059 10 S CA 0.342 58.520 58.200 -0.036 0.000 1.060 10 S CB -2.608 60.576 63.200 -0.027 0.000 0.908 10 S HN 0.635 nan 8.310 nan 0.000 0.475 11 A N 0.411 123.204 122.820 -0.046 0.000 2.583 11 A HA 0.484 4.804 4.320 -0.000 0.000 0.231 11 A C 1.440 179.003 177.584 -0.035 0.000 1.065 11 A CA 0.431 52.442 52.037 -0.043 0.000 0.760 11 A CB -0.069 18.898 19.000 -0.055 0.000 1.001 11 A HN 1.410 nan 8.150 nan 0.000 0.509 12 L N 1.331 122.536 121.223 -0.029 0.000 2.127 12 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 12 L C 1.148 178.003 176.870 -0.024 0.000 1.089 12 L CA 2.816 57.642 54.840 -0.024 0.000 0.757 12 L CB -0.387 41.660 42.059 -0.020 0.000 0.899 12 L HN 0.939 nan 8.230 nan 0.000 0.434 13 T N -3.182 111.356 114.554 -0.028 0.000 2.853 13 T HA 0.603 4.953 4.350 -0.000 0.000 0.311 13 T C -0.433 174.249 174.700 -0.031 0.000 1.307 13 T CA -0.141 61.944 62.100 -0.026 0.000 1.019 13 T CB 0.839 69.695 68.868 -0.020 0.000 1.264 13 T HN -0.148 nan 8.240 nan 0.000 0.497 14 V N 1.365 121.262 119.914 -0.027 0.000 6.889 14 V HA 0.534 4.654 4.120 -0.000 0.000 0.264 14 V C 0.902 176.987 176.094 -0.016 0.000 1.608 14 V CA -0.488 61.796 62.300 -0.028 0.000 0.757 14 V CB 0.695 32.499 31.823 -0.032 0.000 1.805 14 V HN 0.865 nan 8.190 nan 0.000 0.352 15 S N 0.330 116.025 115.700 -0.009 0.000 2.481 15 S HA 0.531 5.001 4.470 -0.000 0.000 0.267 15 S C -0.480 174.118 174.600 -0.003 0.000 1.174 15 S CA -0.327 57.872 58.200 -0.002 0.000 1.027 15 S CB 0.383 63.587 63.200 0.006 0.000 1.117 15 S HN 0.801 nan 8.310 nan 0.000 0.495 16 E N -1.030 119.171 120.200 0.001 0.000 2.392 16 E HA 0.671 5.021 4.350 -0.000 0.000 0.279 16 E C -1.033 175.571 176.600 0.006 0.000 0.964 16 E CA -0.821 55.579 56.400 0.001 0.000 0.777 16 E CB 1.980 31.680 29.700 -0.000 0.000 1.249 16 E HN 0.494 nan 8.360 nan 0.000 0.449 17 T N -0.116 114.443 114.554 0.008 0.000 2.658 17 T HA 0.614 4.964 4.350 -0.000 0.000 0.305 17 T C -1.668 173.047 174.700 0.026 0.000 1.551 17 T CA 0.395 62.506 62.100 0.018 0.000 0.985 17 T CB 1.888 70.769 68.868 0.021 0.000 1.731 17 T HN 0.845 nan 8.240 nan 0.000 0.486 18 T N 0.332 114.916 114.554 0.049 0.000 2.669 18 T HA 0.521 4.870 4.350 -0.000 0.000 0.305 18 T C -2.419 172.370 174.700 0.149 0.000 1.838 18 T CA -0.500 61.644 62.100 0.073 0.000 0.978 18 T CB 0.729 69.619 68.868 0.037 0.000 1.851 18 T HN 0.613 nan 8.240 nan 0.000 0.503 19 F N 1.080 121.017 119.950 -0.022 0.000 2.540 19 F HA 0.740 5.267 4.527 -0.000 0.000 0.317 19 F C 0.148 175.945 175.800 -0.005 0.000 1.104 19 F CA -0.231 57.760 58.000 -0.015 0.000 0.913 19 F CB 2.031 41.019 39.000 -0.021 0.000 1.170 19 F HN 0.727 nan 8.300 nan 0.000 0.450 20 G N 4.212 112.617 108.800 -0.659 0.000 2.468 20 G HA2 0.574 4.534 3.960 -0.000 0.000 0.320 20 G HA3 0.574 4.534 3.960 -0.000 0.000 0.320 20 G C -1.474 173.117 174.900 -0.515 0.000 1.137 20 G CA -0.595 44.251 45.100 -0.424 0.000 0.984 20 G HN 0.669 nan 8.290 nan 0.000 0.462 21 R N 2.404 122.792 120.500 -0.188 0.000 3.008 21 R HA 0.117 4.457 4.340 -0.000 0.000 0.284 21 R C -1.088 175.273 176.300 0.101 0.000 1.187 21 R CA -0.755 55.323 56.100 -0.037 0.000 1.139 21 R CB 0.370 30.731 30.300 0.102 0.000 1.273 21 R HN 0.556 nan 8.270 nan 0.000 0.410 22 D N 4.416 124.852 120.400 0.060 0.000 2.999 22 D HA -0.164 4.476 4.640 -0.000 0.000 0.276 22 D C -0.373 176.003 176.300 0.127 0.000 1.481 22 D CA 0.495 54.541 54.000 0.076 0.000 1.095 22 D CB -0.086 40.730 40.800 0.026 0.000 1.165 22 D HN 0.319 nan 8.370 nan 0.000 0.599 23 F N 3.880 123.857 119.950 0.046 0.000 2.607 23 F HA 0.176 4.703 4.527 -0.000 0.000 0.374 23 F C -0.158 175.662 175.800 0.034 0.000 1.104 23 F CA -0.294 57.736 58.000 0.051 0.000 1.296 23 F CB 0.351 39.380 39.000 0.048 0.000 1.085 23 F HN 0.270 nan 8.300 nan 0.000 0.584 24 N N 5.595 123.809 118.700 -0.811 0.000 2.442 24 N HA 0.057 4.797 4.740 -0.000 0.000 0.274 24 N C -0.025 174.877 175.510 -1.012 0.000 1.002 24 N CA -0.406 52.205 53.050 -0.733 0.000 0.910 24 N CB 1.484 39.799 38.487 -0.287 0.000 1.244 24 N HN 0.802 nan 8.380 nan 0.000 0.492 25 E N 1.677 121.341 120.200 -0.894 0.000 2.505 25 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 25 E C 0.695 177.178 176.600 -0.194 0.000 1.111 25 E CA 0.178 56.324 56.400 -0.423 0.000 0.887 25 E CB 0.164 29.765 29.700 -0.165 0.000 0.913 25 E HN 0.646 nan 8.360 nan 0.000 0.517 26 A N 0.098 122.780 122.820 -0.230 0.000 2.390 26 A HA 0.178 4.497 4.320 -0.000 0.000 0.232 26 A C 0.693 178.235 177.584 -0.070 0.000 1.233 26 A CA -0.223 51.740 52.037 -0.123 0.000 0.907 26 A CB 0.599 19.526 19.000 -0.121 0.000 0.967 26 A HN 0.258 nan 8.150 nan 0.000 0.512 27 L N 0.685 121.857 121.223 -0.084 0.000 3.347 27 L HA 0.248 4.588 4.340 -0.000 0.000 0.306 27 L C -0.228 176.692 176.870 0.083 0.000 1.301 27 L CA 0.485 55.324 54.840 -0.002 0.000 0.985 27 L CB 0.863 42.911 42.059 -0.018 0.000 1.400 27 L HN 0.375 nan 8.230 nan 0.000 0.601 28 V N -3.856 116.140 119.914 0.137 0.000 3.535 28 V HA 0.408 4.528 4.120 -0.000 0.000 0.439 28 V C -0.037 176.089 176.094 0.054 0.000 1.462 28 V CA -0.312 62.067 62.300 0.132 0.000 1.966 28 V CB 0.341 32.273 31.823 0.182 0.000 1.026 28 V HN 0.331 nan 8.190 nan 0.000 0.579 29 H N 0.285 119.373 119.070 0.031 0.000 2.129 29 H HA 0.190 4.746 4.556 -0.000 0.000 0.165 29 H C 1.647 177.031 175.328 0.092 0.000 0.928 29 H CA 1.030 57.113 56.048 0.059 0.000 0.904 29 H CB 0.501 30.298 29.762 0.058 0.000 0.940 29 H HN 0.503 nan 8.280 nan 0.000 0.394 30 Q N 0.958 120.868 119.800 0.184 0.000 2.123 30 Q HA 0.006 4.346 4.340 -0.000 0.000 0.193 30 Q C 1.477 177.538 176.000 0.101 0.000 0.981 30 Q CA 1.389 57.265 55.803 0.122 0.000 0.833 30 Q CB 0.070 28.858 28.738 0.083 0.000 0.914 30 Q HN 0.112 nan 8.270 nan 0.000 0.484 31 V N 1.079 121.043 119.914 0.084 0.000 2.408 31 V HA -0.438 3.682 4.120 -0.000 0.000 0.236 31 V C 2.302 178.459 176.094 0.106 0.000 1.064 31 V CA 2.476 64.812 62.300 0.061 0.000 1.095 31 V CB -1.031 30.872 31.823 0.134 0.000 0.921 31 V HN 0.451 nan 8.190 nan 0.000 0.474 32 V N 0.232 120.316 119.914 0.283 0.000 3.217 32 V HA -0.101 4.019 4.120 -0.000 0.000 0.264 32 V C 2.182 178.419 176.094 0.238 0.000 1.135 32 V CA 1.414 63.974 62.300 0.434 0.000 1.142 32 V CB 0.059 32.054 31.823 0.287 0.000 0.754 32 V HN 0.667 nan 8.190 nan 0.000 0.484 33 V N -0.854 119.146 119.914 0.143 0.000 2.591 33 V HA 0.034 4.154 4.120 -0.000 0.000 0.249 33 V C 2.379 178.507 176.094 0.056 0.000 1.053 33 V CA 1.739 64.094 62.300 0.091 0.000 1.068 33 V CB -0.651 31.216 31.823 0.073 0.000 0.689 33 V HN 0.340 nan 8.190 nan 0.000 0.462 34 A N -1.033 121.805 122.820 0.029 0.000 1.968 34 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 34 A C 2.008 179.572 177.584 -0.034 0.000 1.169 34 A CA 1.518 53.529 52.037 -0.043 0.000 0.638 34 A CB -0.779 18.153 19.000 -0.112 0.000 0.812 34 A HN 0.615 nan 8.150 nan 0.000 0.446 35 Y N -0.051 120.251 120.300 0.004 0.000 2.163 35 Y HA -0.040 4.509 4.550 -0.000 0.000 0.288 35 Y C 2.904 178.802 175.900 -0.003 0.000 1.136 35 Y CA 0.751 58.848 58.100 -0.004 0.000 1.147 35 Y CB -0.628 37.838 38.460 0.009 0.000 0.987 35 Y HN 0.314 nan 8.280 nan 0.000 0.509 36 A N -0.399 122.527 122.820 0.177 0.000 1.972 36 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 36 A C 2.337 179.949 177.584 0.047 0.000 1.169 36 A CA 1.925 54.017 52.037 0.092 0.000 0.635 36 A CB -1.046 17.995 19.000 0.070 0.000 0.810 36 A HN 0.406 nan 8.150 nan 0.000 0.446 37 A N -0.829 122.005 122.820 0.023 0.000 1.859 37 A HA 0.341 4.661 4.320 -0.000 0.000 0.212 37 A C 2.432 180.018 177.584 0.003 0.000 1.238 37 A CA 1.363 53.384 52.037 -0.028 0.000 0.613 37 A CB -1.430 17.524 19.000 -0.076 0.000 0.904 37 A HN 0.706 nan 8.150 nan 0.000 0.457 38 G N -0.170 108.632 108.800 0.004 0.000 2.442 38 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.219 38 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.219 38 G C 1.609 176.533 174.900 0.040 0.000 1.141 38 G CA 1.468 46.575 45.100 0.011 0.000 0.763 38 G HN 0.845 nan 8.290 nan 0.000 0.554 39 A N -0.001 122.861 122.820 0.069 0.000 2.125 39 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 39 A C 1.663 179.281 177.584 0.056 0.000 1.156 39 A CA 0.419 52.501 52.037 0.076 0.000 0.671 39 A CB -0.036 19.025 19.000 0.102 0.000 0.794 39 A HN 0.335 nan 8.150 nan 0.000 0.459 40 R N 1.181 121.714 120.500 0.055 0.000 2.346 40 R HA 0.314 4.654 4.340 -0.000 0.000 0.309 40 R C -0.779 175.566 176.300 0.075 0.000 1.119 40 R CA -0.507 55.627 56.100 0.058 0.000 1.112 40 R CB 0.480 30.813 30.300 0.055 0.000 1.132 40 R HN 0.411 nan 8.270 nan 0.000 0.538 41 Q N -0.219 119.617 119.800 0.060 0.000 3.217 41 Q HA -0.169 4.171 4.340 -0.000 0.000 0.025 41 Q C -0.147 175.890 176.000 0.062 0.000 1.708 41 Q CA 1.294 57.130 55.803 0.056 0.000 0.234 41 Q CB -0.771 28.000 28.738 0.055 0.000 0.989 41 Q HN 0.986 nan 8.270 nan 0.000 0.321 42 G N 0.255 109.080 108.800 0.041 0.000 2.213 42 G HA2 0.278 4.237 3.960 -0.000 0.000 0.249 42 G HA3 0.278 4.237 3.960 -0.000 0.000 0.249 42 G C -0.615 174.300 174.900 0.025 0.000 2.618 42 G CA 0.070 45.193 45.100 0.038 0.000 0.788 42 G HN 0.686 nan 8.290 nan 0.000 0.498 43 T N 2.252 116.815 114.554 0.016 0.000 2.961 43 T HA 0.206 4.556 4.350 -0.000 0.000 0.270 43 T C 1.895 176.609 174.700 0.024 0.000 0.926 43 T CA 0.147 62.259 62.100 0.020 0.000 1.112 43 T CB -0.104 68.773 68.868 0.015 0.000 0.926 43 T HN 0.553 nan 8.240 nan 0.000 0.612 44 R N 3.346 123.861 120.500 0.025 0.000 2.234 44 R HA 0.261 4.601 4.340 -0.000 0.000 0.209 44 R C 1.545 177.863 176.300 0.030 0.000 1.077 44 R CA 1.414 57.529 56.100 0.025 0.000 0.866 44 R CB -0.343 29.970 30.300 0.021 0.000 0.764 44 R HN 0.750 nan 8.270 nan 0.000 0.459 45 A N -1.760 121.079 122.820 0.031 0.000 3.522 45 A HA -0.112 4.208 4.320 -0.000 0.000 0.100 45 A C 1.323 178.925 177.584 0.031 0.000 1.309 45 A CA 0.268 52.327 52.037 0.036 0.000 1.277 45 A CB -0.847 18.174 19.000 0.036 0.000 0.983 45 A HN 0.361 nan 8.150 nan 0.000 0.456 46 Q N 0.220 120.035 119.800 0.026 0.000 2.224 46 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 46 Q C -0.161 175.849 176.000 0.016 0.000 0.970 46 Q CA 0.955 56.770 55.803 0.020 0.000 0.865 46 Q CB -0.107 28.642 28.738 0.017 0.000 0.922 46 Q HN 0.364 nan 8.270 nan 0.000 0.445 47 K N 2.199 122.609 120.400 0.017 0.000 2.046 47 K HA 0.001 4.321 4.320 -0.000 0.000 0.248 47 K C -0.602 176.006 176.600 0.013 0.000 1.123 47 K CA 0.588 56.883 56.287 0.014 0.000 1.145 47 K CB -0.613 31.895 32.500 0.014 0.000 1.028 47 K HN 0.219 nan 8.250 nan 0.000 0.354 48 T N -0.095 114.464 114.554 0.009 0.000 3.247 48 T HA 0.095 4.445 4.350 -0.000 0.000 0.395 48 T C 0.043 174.744 174.700 0.002 0.000 1.772 48 T CA -0.849 61.254 62.100 0.006 0.000 1.117 48 T CB 0.564 69.435 68.868 0.006 0.000 1.626 48 T HN 0.679 nan 8.240 nan 0.000 0.481 49 R N 2.360 122.859 120.500 -0.002 0.000 2.335 49 R HA 0.624 4.964 4.340 -0.000 0.000 0.223 49 R C 0.827 177.122 176.300 -0.010 0.000 0.940 49 R CA 0.161 56.258 56.100 -0.004 0.000 1.086 49 R CB -0.309 29.989 30.300 -0.004 0.000 1.073 49 R HN 0.604 nan 8.270 nan 0.000 0.504 50 A N 1.697 124.510 122.820 -0.013 0.000 2.587 50 A HA 0.035 4.355 4.320 -0.000 0.000 0.235 50 A C -0.161 177.411 177.584 -0.020 0.000 1.044 50 A CA 0.372 52.396 52.037 -0.023 0.000 0.754 50 A CB 0.216 19.198 19.000 -0.029 0.000 0.968 50 A HN 0.453 nan 8.150 nan 0.000 0.509 51 E N 0.600 120.785 120.200 -0.025 0.000 2.445 51 E HA 0.573 4.923 4.350 -0.000 0.000 0.273 51 E C -1.167 175.418 176.600 -0.025 0.000 0.961 51 E CA -0.715 55.672 56.400 -0.020 0.000 0.807 51 E CB 1.867 31.558 29.700 -0.015 0.000 1.362 51 E HN 0.355 nan 8.360 nan 0.000 0.453 52 V N 0.994 120.897 119.914 -0.019 0.000 2.547 52 V HA 0.200 4.320 4.120 -0.000 0.000 0.299 52 V C 1.335 177.421 176.094 -0.014 0.000 1.040 52 V CA -0.151 62.138 62.300 -0.018 0.000 0.913 52 V CB 1.447 33.263 31.823 -0.012 0.000 0.992 52 V HN 0.927 nan 8.190 nan 0.000 0.449 53 T N 0.260 114.805 114.554 -0.014 0.000 3.035 53 T HA 0.376 4.725 4.350 -0.000 0.000 0.259 53 T C 1.036 175.734 174.700 -0.003 0.000 1.078 53 T CA 0.652 62.747 62.100 -0.009 0.000 1.132 53 T CB 0.040 68.903 68.868 -0.008 0.000 0.900 53 T HN 1.706 nan 8.240 nan 0.000 0.480 54 G N 1.601 110.401 108.800 -0.001 0.000 2.615 54 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 54 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 54 G C -0.060 174.845 174.900 0.008 0.000 1.339 54 G CA -0.311 44.790 45.100 0.003 0.000 0.884 54 G HN 1.316 nan 8.290 nan 0.000 0.559 55 S N -0.403 115.302 115.700 0.009 0.000 2.600 55 S HA 0.576 5.046 4.470 -0.000 0.000 0.265 55 S C 1.602 176.211 174.600 0.015 0.000 1.325 55 S CA 1.135 59.343 58.200 0.013 0.000 1.002 55 S CB 1.273 64.478 63.200 0.008 0.000 0.921 55 S HN 2.901 nan 8.310 nan 0.000 0.554 56 G N 0.630 109.444 108.800 0.022 0.000 2.141 56 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 56 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 56 G C 0.514 175.431 174.900 0.027 0.000 0.982 56 G CA 0.628 45.742 45.100 0.023 0.000 0.662 56 G HN 0.935 nan 8.290 nan 0.000 0.527 57 K N 0.625 121.045 120.400 0.033 0.000 1.970 57 K HA -0.011 4.309 4.320 -0.000 0.000 0.225 57 K C 1.155 177.776 176.600 0.035 0.000 1.045 57 K CA 2.103 58.407 56.287 0.028 0.000 1.002 57 K CB -0.080 32.439 32.500 0.032 0.000 0.743 57 K HN 0.510 nan 8.250 nan 0.000 0.445 58 K N -0.378 120.058 120.400 0.061 0.000 2.422 58 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 58 K C -2.646 174.029 176.600 0.125 0.000 0.933 58 K CA -2.347 53.980 56.287 0.067 0.000 0.798 58 K CB 2.040 34.564 32.500 0.040 0.000 1.238 58 K HN -0.114 nan 8.250 nan 0.000 0.428 59 P HA -0.134 nan 4.420 nan 0.000 0.169 59 P C -1.477 175.987 177.300 0.274 0.000 0.959 59 P CA 0.718 63.900 63.100 0.137 0.000 1.293 59 P CB -0.200 31.561 31.700 0.103 0.000 1.566 60 W N 2.653 123.952 121.300 -0.003 0.000 3.265 60 W HA 0.122 4.782 4.660 0.000 0.000 0.321 60 W C -1.691 174.827 176.519 -0.001 0.000 1.062 60 W CA -0.647 56.698 57.345 -0.000 0.000 1.059 60 W CB 0.814 30.274 29.460 0.000 0.000 1.418 60 W HN -0.234 nan 8.180 nan 0.000 0.558 61 R N 3.801 124.109 120.500 -0.321 0.000 2.291 61 R HA 0.175 4.515 4.340 -0.000 0.000 0.333 61 R C -0.665 175.771 176.300 0.226 0.000 1.082 61 R CA 0.450 56.495 56.100 -0.092 0.000 0.948 61 R CB 0.117 30.264 30.300 -0.257 0.000 1.009 61 R HN 0.460 nan 8.270 nan 0.000 0.460 62 Q N 4.185 124.096 119.800 0.184 0.000 2.394 62 Q HA 0.231 4.571 4.340 -0.000 0.000 0.261 62 Q C -0.575 175.474 176.000 0.082 0.000 1.023 62 Q CA -0.610 55.293 55.803 0.166 0.000 0.720 62 Q CB 2.126 30.949 28.738 0.141 0.000 1.241 62 Q HN 0.274 nan 8.270 nan 0.000 0.483 63 K N 0.801 121.246 120.400 0.074 0.000 2.530 63 K HA -0.013 4.306 4.320 -0.000 0.000 0.280 63 K C 0.816 177.431 176.600 0.026 0.000 1.004 63 K CA 0.182 56.496 56.287 0.046 0.000 1.071 63 K CB 0.275 32.807 32.500 0.054 0.000 0.876 63 K HN 0.689 nan 8.250 nan 0.000 0.487 64 G N 3.301 112.112 108.800 0.017 0.000 2.924 64 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.273 64 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.273 64 G C 0.352 175.253 174.900 0.002 0.000 0.734 64 G CA -0.367 44.737 45.100 0.006 0.000 2.065 64 G HN 0.641 nan 8.290 nan 0.000 0.580 65 T N -1.185 113.364 114.554 -0.008 0.000 2.902 65 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 65 T C 1.027 175.708 174.700 -0.031 0.000 0.992 65 T CA -0.192 61.901 62.100 -0.012 0.000 1.015 65 T CB 2.019 70.877 68.868 -0.016 0.000 1.044 65 T HN 0.344 nan 8.240 nan 0.000 0.520 66 G N 2.008 110.794 108.800 -0.023 0.000 2.789 66 G HA2 0.231 4.191 3.960 -0.000 0.000 0.281 66 G HA3 0.231 4.191 3.960 -0.000 0.000 0.281 66 G C 0.425 175.284 174.900 -0.068 0.000 0.708 66 G CA -0.451 44.631 45.100 -0.030 0.000 2.067 66 G HN 0.481 nan 8.290 nan 0.000 0.554 67 R N 0.350 120.802 120.500 -0.081 0.000 2.541 67 R HA 0.787 5.127 4.340 -0.000 0.000 0.263 67 R C -0.088 176.157 176.300 -0.092 0.000 1.112 67 R CA -0.250 55.778 56.100 -0.119 0.000 1.170 67 R CB 1.530 31.760 30.300 -0.117 0.000 1.167 67 R HN 0.592 nan 8.270 nan 0.000 0.582 68 A N 0.623 123.380 122.820 -0.105 0.000 2.562 68 A HA 0.390 4.710 4.320 -0.000 0.000 0.305 68 A C 0.153 177.692 177.584 -0.076 0.000 1.059 68 A CA -0.116 51.877 52.037 -0.074 0.000 0.835 68 A CB 0.947 19.913 19.000 -0.057 0.000 1.299 68 A HN 0.758 nan 8.150 nan 0.000 0.392 69 R N 0.443 120.909 120.500 -0.056 0.000 1.384 69 R HA -0.335 4.005 4.340 -0.000 0.000 0.053 69 R C 1.187 177.449 176.300 -0.062 0.000 0.951 69 R CA 3.287 59.357 56.100 -0.050 0.000 1.970 69 R CB -1.697 28.578 30.300 -0.041 0.000 0.294 69 R HN 2.176 nan 8.270 nan 0.000 0.723 70 S N -1.759 113.888 115.700 -0.088 0.000 2.436 70 S HA 0.198 4.667 4.470 -0.000 0.000 0.207 70 S C -0.304 174.196 174.600 -0.166 0.000 0.847 70 S CA 0.086 58.223 58.200 -0.104 0.000 1.623 70 S CB 0.802 63.958 63.200 -0.074 0.000 1.267 70 S HN 0.808 nan 8.310 nan 0.000 0.591 71 G N 1.651 110.328 108.800 -0.205 0.000 2.682 71 G HA2 0.579 4.539 3.960 -0.000 0.000 0.300 71 G HA3 0.579 4.539 3.960 -0.000 0.000 0.300 71 G C -0.519 174.112 174.900 -0.448 0.000 1.391 71 G CA -0.023 44.856 45.100 -0.369 0.000 0.990 71 G HN 0.894 nan 8.290 nan 0.000 0.501 72 S N -0.093 115.130 115.700 -0.794 0.000 2.592 72 S HA 0.738 5.208 4.470 -0.000 0.000 0.271 72 S C 0.176 174.538 174.600 -0.396 0.000 1.326 72 S CA -0.031 57.824 58.200 -0.575 0.000 1.024 72 S CB 1.071 63.931 63.200 -0.567 0.000 0.921 72 S HN 1.412 nan 8.310 nan 0.000 0.527 73 I N -2.095 118.404 120.570 -0.119 0.000 3.464 73 I HA 0.654 4.824 4.170 -0.000 0.000 0.317 73 I C 0.552 176.698 176.117 0.049 0.000 1.229 73 I CA -1.168 60.151 61.300 0.032 0.000 0.926 73 I CB 0.503 38.516 38.000 0.022 0.000 1.341 73 I HN 0.816 nan 8.210 nan 0.000 0.479 74 K N -0.096 120.342 120.400 0.063 0.000 9.127 74 K HA -0.263 4.057 4.320 -0.000 0.000 0.501 74 K C 0.668 177.308 176.600 0.066 0.000 0.371 74 K CA 1.991 58.309 56.287 0.052 0.000 1.951 74 K CB -1.626 30.892 32.500 0.029 0.000 0.721 74 K HN 0.989 nan 8.250 nan 0.000 1.023 75 S N 1.953 117.696 115.700 0.072 0.000 2.544 75 S HA 0.123 4.592 4.470 -0.000 0.000 0.290 75 S C -1.860 172.806 174.600 0.110 0.000 1.276 75 S CA -0.571 57.678 58.200 0.082 0.000 1.075 75 S CB 1.100 64.351 63.200 0.085 0.000 0.849 75 S HN 0.239 nan 8.310 nan 0.000 0.494 76 P HA -0.116 nan 4.420 nan 0.000 0.222 76 P C 1.183 178.539 177.300 0.094 0.000 1.142 76 P CA 0.665 63.817 63.100 0.086 0.000 0.788 76 P CB 0.070 31.810 31.700 0.067 0.000 0.767 77 I N -2.580 118.058 120.570 0.113 0.000 2.252 77 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 77 I C 1.320 177.530 176.117 0.153 0.000 1.102 77 I CA 0.939 62.312 61.300 0.121 0.000 1.385 77 I CB -1.095 36.988 38.000 0.138 0.000 1.064 77 I HN 0.136 nan 8.210 nan 0.000 0.414 78 W N 3.362 124.672 121.300 0.017 0.000 2.516 78 W HA 0.311 4.971 4.660 -0.000 0.000 0.343 78 W C 0.406 176.932 176.519 0.011 0.000 1.094 78 W CA -0.839 56.514 57.345 0.013 0.000 1.250 78 W CB 1.226 30.693 29.460 0.012 0.000 1.308 78 W HN 0.096 nan 8.180 nan 0.000 0.588 79 R N 1.854 122.226 120.500 -0.213 0.000 2.971 79 R HA 0.046 4.386 4.340 -0.000 0.000 0.278 79 R C 1.040 177.468 176.300 0.212 0.000 1.022 79 R CA 1.261 57.341 56.100 -0.034 0.000 1.187 79 R CB -0.547 29.650 30.300 -0.171 0.000 1.126 79 R HN 0.730 nan 8.270 nan 0.000 0.510 80 S N -3.934 111.836 115.700 0.117 0.000 3.017 80 S HA -0.214 4.256 4.470 -0.000 0.000 0.283 80 S C 0.722 175.389 174.600 0.113 0.000 1.304 80 S CA 0.965 59.234 58.200 0.115 0.000 1.224 80 S CB -2.423 60.864 63.200 0.145 0.000 1.480 80 S HN 1.299 nan 8.310 nan 0.000 0.698 81 G N 0.888 109.768 108.800 0.134 0.000 2.588 81 G HA2 0.580 4.540 3.960 -0.000 0.000 0.281 81 G HA3 0.580 4.540 3.960 -0.000 0.000 0.281 81 G C 0.421 175.368 174.900 0.078 0.000 1.236 81 G CA -0.248 44.919 45.100 0.113 0.000 0.969 81 G HN 1.220 nan 8.290 nan 0.000 0.504 82 G N -1.409 107.432 108.800 0.068 0.000 2.406 82 G HA2 0.410 4.370 3.960 -0.000 0.000 0.251 82 G HA3 0.410 4.370 3.960 -0.000 0.000 0.251 82 G C 0.132 175.074 174.900 0.071 0.000 1.271 82 G CA -0.336 44.800 45.100 0.060 0.000 0.859 82 G HN 0.582 nan 8.290 nan 0.000 0.540 83 V N 1.411 121.371 119.914 0.076 0.000 2.740 83 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 83 V C 1.669 177.846 176.094 0.138 0.000 1.054 83 V CA 0.624 62.992 62.300 0.114 0.000 1.106 83 V CB 1.501 33.390 31.823 0.109 0.000 0.957 83 V HN 0.850 nan 8.190 nan 0.000 0.486 84 T N 4.083 118.755 114.554 0.197 0.000 3.272 84 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 84 T C 0.328 175.020 174.700 -0.014 0.000 1.082 84 T CA 0.232 62.384 62.100 0.088 0.000 0.968 84 T CB -0.588 68.299 68.868 0.031 0.000 1.015 84 T HN 0.390 nan 8.240 nan 0.000 0.563 85 F N 0.826 120.780 119.950 0.006 0.000 2.932 85 F HA 0.791 5.317 4.527 -0.000 0.000 0.267 85 F C 0.415 176.219 175.800 0.006 0.000 1.396 85 F CA -1.098 56.905 58.000 0.005 0.000 0.988 85 F CB 0.576 39.578 39.000 0.003 0.000 1.938 85 F HN 0.017 nan 8.300 nan 0.000 0.471 86 A N -0.167 122.804 122.820 0.250 0.000 2.497 86 A HA 0.676 4.996 4.320 -0.000 0.000 0.280 86 A C -1.013 176.626 177.584 0.093 0.000 1.065 86 A CA -0.131 51.980 52.037 0.122 0.000 0.781 86 A CB 0.536 19.583 19.000 0.078 0.000 1.289 86 A HN 1.826 nan 8.150 nan 0.000 0.415 87 A N 2.128 124.988 122.820 0.067 0.000 4.288 87 A HA 0.415 4.735 4.320 -0.000 0.000 0.214 87 A C -0.208 177.400 177.584 0.040 0.000 1.140 87 A CA 0.651 52.716 52.037 0.047 0.000 0.816 87 A CB -1.411 17.614 19.000 0.042 0.000 0.932 87 A HN 2.753 nan 8.150 nan 0.000 0.427 88 R N -0.142 120.380 120.500 0.038 0.000 4.706 88 R HA 0.445 4.785 4.340 -0.000 0.000 0.289 88 R C -1.944 174.375 176.300 0.031 0.000 0.971 88 R CA -0.058 56.061 56.100 0.032 0.000 1.370 88 R CB -0.552 29.767 30.300 0.031 0.000 1.266 88 R HN 0.156 nan 8.270 nan 0.000 0.563 89 P HA -0.108 nan 4.420 nan 0.000 0.214 89 P C -0.317 176.997 177.300 0.024 0.000 1.162 89 P CA 1.226 64.339 63.100 0.022 0.000 0.874 89 P CB 0.437 32.145 31.700 0.013 0.000 0.784 90 Q N 0.161 119.975 119.800 0.024 0.000 2.997 90 Q HA 0.151 4.491 4.340 -0.000 0.000 0.195 90 Q C 0.988 177.008 176.000 0.034 0.000 1.138 90 Q CA -0.315 55.505 55.803 0.028 0.000 0.552 90 Q CB -0.499 28.257 28.738 0.030 0.000 4.881 90 Q HN 0.214 nan 8.270 nan 0.000 0.330 91 D N 0.017 120.445 120.400 0.046 0.000 2.252 91 D HA -0.077 4.562 4.640 -0.000 0.000 0.289 91 D C 0.000 176.371 176.300 0.118 0.000 1.161 91 D CA -0.108 53.912 54.000 0.034 0.000 1.060 91 D CB -0.754 40.042 40.800 -0.005 0.000 1.143 91 D HN 0.673 nan 8.370 nan 0.000 0.519 92 H N -1.579 117.487 119.070 -0.007 0.000 3.460 92 H HA 0.404 4.960 4.556 -0.000 0.000 0.238 92 H C -0.270 175.054 175.328 -0.006 0.000 1.752 92 H CA -0.734 55.309 56.048 -0.008 0.000 1.503 92 H CB -0.206 29.550 29.762 -0.010 0.000 1.830 92 H HN 0.171 nan 8.280 nan 0.000 0.614 93 S N 1.860 117.624 115.700 0.105 0.000 2.709 93 S HA 0.184 4.653 4.470 -0.000 0.000 0.302 93 S C -0.652 173.951 174.600 0.006 0.000 1.127 93 S CA -1.006 57.209 58.200 0.025 0.000 0.905 93 S CB 1.713 64.930 63.200 0.028 0.000 1.151 93 S HN 0.565 nan 8.310 nan 0.000 0.510 94 Q N 2.447 122.236 119.800 -0.018 0.000 2.349 94 Q HA 0.344 4.684 4.340 -0.000 0.000 0.254 94 Q C -0.493 175.495 176.000 -0.019 0.000 0.980 94 Q CA -0.042 55.751 55.803 -0.017 0.000 0.924 94 Q CB 0.857 29.580 28.738 -0.026 0.000 1.209 94 Q HN 0.504 nan 8.270 nan 0.000 0.445 95 K N 0.569 120.966 120.400 -0.006 0.000 2.336 95 K HA 0.357 4.676 4.320 -0.000 0.000 0.262 95 K C 0.241 176.835 176.600 -0.010 0.000 0.992 95 K CA -0.110 56.174 56.287 -0.005 0.000 0.927 95 K CB 0.768 33.271 32.500 0.005 0.000 0.956 95 K HN 0.363 nan 8.250 nan 0.000 0.495 96 V N -0.459 119.450 119.914 -0.009 0.000 3.613 96 V HA 0.149 4.269 4.120 -0.000 0.000 0.323 96 V C -1.752 174.342 176.094 0.000 0.000 1.914 96 V CA -0.722 61.574 62.300 -0.005 0.000 0.935 96 V CB 1.644 33.459 31.823 -0.013 0.000 0.889 96 V HN 1.030 nan 8.190 nan 0.000 0.476 97 N N -0.816 117.915 118.700 0.051 0.000 3.204 97 N HA 0.410 5.150 4.740 -0.000 0.000 0.285 97 N C -0.179 175.411 175.510 0.133 0.000 1.536 97 N CA -0.082 53.004 53.050 0.060 0.000 0.832 97 N CB 2.034 40.549 38.487 0.046 0.000 1.645 97 N HN 0.484 nan 8.380 nan 0.000 0.586 98 K N 0.908 121.391 120.400 0.137 0.000 2.152 98 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 98 K C 1.302 178.028 176.600 0.210 0.000 1.048 98 K CA 1.744 58.181 56.287 0.250 0.000 0.933 98 K CB -0.046 32.548 32.500 0.157 0.000 0.721 98 K HN 0.344 nan 8.250 nan 0.000 0.447 99 K N -0.333 120.127 120.400 0.099 0.000 2.044 99 K HA 0.134 4.454 4.320 -0.000 0.000 0.204 99 K C 1.931 178.538 176.600 0.012 0.000 1.049 99 K CA 1.008 57.316 56.287 0.035 0.000 0.945 99 K CB -0.034 32.482 32.500 0.028 0.000 0.724 99 K HN -0.007 nan 8.250 nan 0.000 0.440 100 M N -0.091 119.536 119.600 0.045 0.000 2.175 100 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 100 M C 2.189 178.523 176.300 0.057 0.000 1.063 100 M CA 1.409 56.733 55.300 0.039 0.000 1.119 100 M CB -0.858 31.768 32.600 0.044 0.000 1.377 100 M HN 0.197 nan 8.290 nan 0.000 0.415 101 Y N 1.407 121.711 120.300 0.007 0.000 2.165 101 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 101 Y C 2.255 178.189 175.900 0.058 0.000 1.155 101 Y CA 1.719 59.827 58.100 0.013 0.000 1.164 101 Y CB -0.690 37.759 38.460 -0.018 0.000 0.978 101 Y HN 0.111 nan 8.280 nan 0.000 0.513 102 R N 0.036 120.151 120.500 -0.642 0.000 2.075 102 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 102 R C 2.713 178.877 176.300 -0.227 0.000 1.114 102 R CA 0.917 56.639 56.100 -0.630 0.000 0.972 102 R CB -0.906 29.131 30.300 -0.439 0.000 0.869 102 R HN 0.535 nan 8.270 nan 0.000 0.437 103 G N 0.881 109.616 108.800 -0.108 0.000 2.475 103 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.220 103 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.220 103 G C 1.481 176.385 174.900 0.006 0.000 1.125 103 G CA 0.972 46.059 45.100 -0.022 0.000 0.755 103 G HN 0.420 nan 8.290 nan 0.000 0.565 104 A N 0.206 123.025 122.820 -0.002 0.000 1.968 104 A HA 0.203 4.522 4.320 -0.000 0.000 0.217 104 A C 2.247 179.849 177.584 0.029 0.000 1.169 104 A CA 1.154 53.218 52.037 0.045 0.000 0.638 104 A CB -0.263 18.787 19.000 0.083 0.000 0.812 104 A HN 0.357 nan 8.150 nan 0.000 0.446 105 L N -0.791 120.404 121.223 -0.045 0.000 2.093 105 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 105 L C 1.969 178.790 176.870 -0.083 0.000 1.085 105 L CA 2.179 56.973 54.840 -0.077 0.000 0.755 105 L CB -0.769 41.188 42.059 -0.170 0.000 0.904 105 L HN 0.235 nan 8.230 nan 0.000 0.435 106 K N 0.426 120.820 120.400 -0.010 0.000 1.991 106 K HA -0.069 4.250 4.320 -0.000 0.000 0.207 106 K C 2.283 179.013 176.600 0.216 0.000 1.045 106 K CA 1.701 58.065 56.287 0.128 0.000 0.937 106 K CB -0.739 31.898 32.500 0.227 0.000 0.720 106 K HN 0.478 nan 8.250 nan 0.000 0.438 107 S N 1.531 117.350 115.700 0.200 0.000 2.374 107 S HA -0.207 4.262 4.470 -0.000 0.000 0.227 107 S C 1.945 176.724 174.600 0.298 0.000 1.037 107 S CA 1.308 59.671 58.200 0.273 0.000 1.024 107 S CB -0.603 62.712 63.200 0.191 0.000 0.861 107 S HN 0.220 nan 8.310 nan 0.000 0.456 108 I N 1.587 122.243 120.570 0.143 0.000 2.179 108 I HA -0.083 4.087 4.170 -0.000 0.000 0.242 108 I C 2.082 178.133 176.117 -0.110 0.000 1.088 108 I CA 1.301 62.631 61.300 0.050 0.000 1.357 108 I CB -1.115 36.884 38.000 -0.001 0.000 1.051 108 I HN 0.265 nan 8.210 nan 0.000 0.409 109 L N 0.567 121.627 121.223 -0.272 0.000 2.189 109 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 109 L C 2.829 179.521 176.870 -0.296 0.000 1.097 109 L CA 1.884 56.380 54.840 -0.574 0.000 0.764 109 L CB -1.368 39.788 42.059 -1.505 0.000 0.900 109 L HN 0.249 nan 8.230 nan 0.000 0.436 110 S N -1.275 114.474 115.700 0.081 0.000 2.425 110 S HA -0.151 4.318 4.470 -0.000 0.000 0.225 110 S C 1.991 176.536 174.600 -0.093 0.000 1.024 110 S CA 0.743 59.107 58.200 0.274 0.000 0.951 110 S CB -0.127 63.329 63.200 0.427 0.000 0.796 110 S HN 0.549 nan 8.310 nan 0.000 0.498 111 E N 0.222 120.206 120.200 -0.360 0.000 2.219 111 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 111 E C 1.616 177.921 176.600 -0.492 0.000 0.998 111 E CA 1.118 56.945 56.400 -0.955 0.000 0.818 111 E CB -0.133 29.025 29.700 -0.903 0.000 0.741 111 E HN 0.421 nan 8.360 nan 0.000 0.477 112 L N 0.370 121.431 121.223 -0.270 0.000 2.131 112 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 112 L C 2.268 179.062 176.870 -0.126 0.000 1.092 112 L CA 1.228 55.964 54.840 -0.173 0.000 0.759 112 L CB -0.752 41.231 42.059 -0.127 0.000 0.903 112 L HN 0.214 nan 8.230 nan 0.000 0.435 113 V N -2.420 117.436 119.914 -0.098 0.000 3.478 113 V HA 0.177 4.297 4.120 -0.000 0.000 0.323 113 V C 0.791 176.843 176.094 -0.070 0.000 1.241 113 V CA -0.381 61.889 62.300 -0.050 0.000 1.274 113 V CB -0.951 30.876 31.823 0.007 0.000 1.115 113 V HN 0.215 nan 8.190 nan 0.000 0.424 114 R N 0.070 120.495 120.500 -0.125 0.000 2.532 114 R HA 0.508 4.848 4.340 -0.000 0.000 0.295 114 R C 1.089 177.349 176.300 -0.068 0.000 0.968 114 R CA -0.370 55.666 56.100 -0.105 0.000 0.916 114 R CB 1.515 31.698 30.300 -0.194 0.000 1.124 114 R HN 0.263 nan 8.270 nan 0.000 0.463 115 Q N 1.152 120.933 119.800 -0.032 0.000 1.998 115 Q HA -0.130 4.210 4.340 -0.000 0.000 0.209 115 Q C -0.069 175.918 176.000 -0.022 0.000 1.002 115 Q CA 2.131 57.922 55.803 -0.020 0.000 0.858 115 Q CB -0.012 28.724 28.738 -0.003 0.000 0.932 115 Q HN 0.642 nan 8.270 nan 0.000 0.416 116 D N 1.242 121.633 120.400 -0.014 0.000 2.885 116 D HA 0.047 4.687 4.640 -0.000 0.000 0.234 116 D C 0.262 176.545 176.300 -0.030 0.000 1.129 116 D CA 0.209 54.204 54.000 -0.008 0.000 0.991 116 D CB 0.256 41.065 40.800 0.015 0.000 1.137 116 D HN 0.075 nan 8.370 nan 0.000 0.459 117 R N -0.472 119.999 120.500 -0.048 0.000 3.515 117 R HA 0.463 4.803 4.340 -0.000 0.000 0.239 117 R C 0.823 177.089 176.300 -0.057 0.000 1.336 117 R CA -0.629 55.427 56.100 -0.073 0.000 0.959 117 R CB -0.355 29.867 30.300 -0.129 0.000 1.524 117 R HN 0.075 nan 8.270 nan 0.000 0.466 118 L N -0.583 120.598 121.223 -0.071 0.000 2.739 118 L HA 0.649 4.989 4.340 -0.000 0.000 0.175 118 L C 0.072 176.911 176.870 -0.051 0.000 1.140 118 L CA -0.482 54.324 54.840 -0.057 0.000 1.033 118 L CB -0.012 42.006 42.059 -0.067 0.000 1.834 118 L HN 0.387 nan 8.230 nan 0.000 0.498 119 I N -1.205 119.336 120.570 -0.048 0.000 2.828 119 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 119 I C -1.027 175.064 176.117 -0.045 0.000 1.459 119 I CA -0.338 60.937 61.300 -0.042 0.000 1.015 119 I CB 2.186 40.164 38.000 -0.035 0.000 1.345 119 I HN 0.338 nan 8.210 nan 0.000 0.449 120 V N 6.520 126.410 119.914 -0.039 0.000 2.530 120 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 120 V C -0.164 175.908 176.094 -0.038 0.000 1.048 120 V CA -0.477 61.800 62.300 -0.038 0.000 0.997 120 V CB 1.158 32.964 31.823 -0.028 0.000 0.987 120 V HN 0.480 nan 8.190 nan 0.000 0.477 121 V N 3.163 123.051 119.914 -0.044 0.000 2.581 121 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 121 V C 0.183 176.264 176.094 -0.021 0.000 1.041 121 V CA -0.810 61.465 62.300 -0.043 0.000 0.907 121 V CB 1.854 33.636 31.823 -0.068 0.000 0.994 121 V HN 0.957 nan 8.190 nan 0.000 0.442 122 E N 2.824 123.026 120.200 0.003 0.000 2.442 122 E HA -0.019 4.331 4.350 -0.000 0.000 0.260 122 E C 1.340 178.005 176.600 0.108 0.000 1.148 122 E CA 0.472 56.913 56.400 0.069 0.000 0.976 122 E CB 0.524 30.270 29.700 0.076 0.000 0.967 122 E HN 0.698 nan 8.360 nan 0.000 0.454 123 K N 1.431 121.930 120.400 0.165 0.000 2.147 123 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 123 K C 1.712 178.355 176.600 0.072 0.000 1.049 123 K CA 1.473 57.801 56.287 0.069 0.000 0.936 123 K CB -0.434 32.068 32.500 0.003 0.000 0.722 123 K HN 0.383 nan 8.250 nan 0.000 0.446 124 F N 3.238 123.166 119.950 -0.036 0.000 2.271 124 F HA -0.240 4.287 4.527 -0.000 0.000 0.302 124 F C 2.690 178.471 175.800 -0.031 0.000 1.063 124 F CA 1.424 59.412 58.000 -0.019 0.000 1.362 124 F CB -0.837 38.156 39.000 -0.012 0.000 1.060 124 F HN 0.260 nan 8.300 nan 0.000 0.521 125 S N 0.363 116.115 115.700 0.087 0.000 2.374 125 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 125 S C 2.162 176.630 174.600 -0.220 0.000 1.037 125 S CA 1.534 59.674 58.200 -0.100 0.000 1.024 125 S CB -1.576 61.489 63.200 -0.225 0.000 0.861 125 S HN 0.358 nan 8.310 nan 0.000 0.456 126 V N 0.517 120.334 119.914 -0.163 0.000 2.982 126 V HA -0.084 4.035 4.120 -0.000 0.000 0.265 126 V C 2.269 178.568 176.094 0.342 0.000 1.122 126 V CA 2.060 64.373 62.300 0.021 0.000 1.143 126 V CB -1.136 30.699 31.823 0.019 0.000 0.726 126 V HN 0.644 nan 8.190 nan 0.000 0.507 127 E N 1.551 121.879 120.200 0.214 0.000 2.122 127 E HA 0.138 4.488 4.350 -0.000 0.000 0.190 127 E C 1.414 178.156 176.600 0.236 0.000 0.977 127 E CA 0.580 57.088 56.400 0.179 0.000 0.820 127 E CB -0.225 29.533 29.700 0.096 0.000 0.770 127 E HN 0.739 nan 8.360 nan 0.000 0.462 128 A N 2.355 125.378 122.820 0.339 0.000 2.540 128 A HA -0.029 4.291 4.320 -0.000 0.000 0.268 128 A C -1.902 175.752 177.584 0.117 0.000 1.061 128 A CA -0.656 51.562 52.037 0.301 0.000 0.821 128 A CB -0.078 19.190 19.000 0.446 0.000 0.970 128 A HN 0.236 nan 8.150 nan 0.000 0.524 129 P HA -0.041 nan 4.420 nan 0.000 0.214 129 P C 0.237 177.459 177.300 -0.130 0.000 1.162 129 P CA 0.941 63.988 63.100 -0.088 0.000 0.871 129 P CB 0.160 31.839 31.700 -0.036 0.000 0.783 130 K N -0.449 119.916 120.400 -0.058 0.000 2.126 130 K HA 0.192 4.512 4.320 -0.000 0.000 0.257 130 K C 1.285 177.858 176.600 -0.044 0.000 1.007 130 K CA 0.255 56.511 56.287 -0.052 0.000 0.928 130 K CB -0.228 32.261 32.500 -0.018 0.000 1.013 130 K HN -0.066 nan 8.250 nan 0.000 0.473 131 T N 1.654 116.181 114.554 -0.044 0.000 2.896 131 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 131 T C 1.543 176.249 174.700 0.010 0.000 1.050 131 T CA 1.045 63.135 62.100 -0.017 0.000 1.140 131 T CB 0.068 68.920 68.868 -0.026 0.000 0.877 131 T HN 0.461 nan 8.240 nan 0.000 0.457 132 K N 0.876 121.277 120.400 0.001 0.000 2.113 132 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 132 K C 1.947 178.557 176.600 0.016 0.000 1.047 132 K CA 1.063 57.353 56.287 0.004 0.000 0.928 132 K CB -0.399 32.102 32.500 0.001 0.000 0.716 132 K HN 0.170 nan 8.250 nan 0.000 0.446 133 L N 0.744 121.985 121.223 0.031 0.000 2.083 133 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 133 L C 2.118 179.022 176.870 0.057 0.000 1.083 133 L CA 1.375 56.242 54.840 0.045 0.000 0.752 133 L CB -0.574 41.523 42.059 0.064 0.000 0.899 133 L HN 0.168 nan 8.230 nan 0.000 0.433 134 L N -0.739 120.533 121.223 0.082 0.000 2.027 134 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 134 L C 2.732 179.621 176.870 0.032 0.000 1.074 134 L CA 1.931 56.824 54.840 0.089 0.000 0.745 134 L CB -1.775 40.374 42.059 0.151 0.000 0.898 134 L HN 0.305 nan 8.230 nan 0.000 0.433 135 A N -0.437 122.389 122.820 0.011 0.000 1.948 135 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 135 A C 2.263 179.840 177.584 -0.012 0.000 1.177 135 A CA 2.134 54.159 52.037 -0.019 0.000 0.636 135 A CB -0.513 18.467 19.000 -0.033 0.000 0.815 135 A HN 0.461 nan 8.150 nan 0.000 0.449 136 Q N 0.015 119.815 119.800 -0.000 0.000 2.046 136 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 136 Q C 2.027 178.026 176.000 -0.002 0.000 0.975 136 Q CA 2.255 58.058 55.803 -0.001 0.000 0.836 136 Q CB -0.333 28.408 28.738 0.005 0.000 0.896 136 Q HN 0.646 nan 8.270 nan 0.000 0.428 137 K N -0.535 119.867 120.400 0.004 0.000 2.360 137 K HA -0.078 4.242 4.320 -0.000 0.000 0.201 137 K C 1.557 178.151 176.600 -0.010 0.000 1.046 137 K CA 0.864 57.149 56.287 -0.003 0.000 0.945 137 K CB -0.007 32.494 32.500 0.002 0.000 0.750 137 K HN 0.304 nan 8.250 nan 0.000 0.464 138 L N 0.094 121.312 121.223 -0.010 0.000 2.307 138 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 138 L C 2.506 179.368 176.870 -0.014 0.000 1.099 138 L CA 0.294 55.125 54.840 -0.015 0.000 0.816 138 L CB -0.258 41.789 42.059 -0.020 0.000 0.952 138 L HN 0.053 nan 8.230 nan 0.000 0.455 139 K N 1.466 121.859 120.400 -0.013 0.000 1.991 139 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 139 K C 1.570 178.165 176.600 -0.009 0.000 1.045 139 K CA 2.256 58.537 56.287 -0.010 0.000 0.937 139 K CB -0.275 32.219 32.500 -0.009 0.000 0.720 139 K HN 0.401 nan 8.250 nan 0.000 0.438 140 D N 0.322 120.716 120.400 -0.010 0.000 2.221 140 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 140 D C 1.999 178.292 176.300 -0.012 0.000 0.982 140 D CA 1.085 55.079 54.000 -0.011 0.000 0.857 140 D CB -0.454 40.339 40.800 -0.012 0.000 0.934 140 D HN 0.253 nan 8.370 nan 0.000 0.475 141 M N -0.203 119.389 119.600 -0.014 0.000 2.394 141 M HA 0.065 4.544 4.480 -0.000 0.000 0.264 141 M C 0.921 177.214 176.300 -0.012 0.000 1.073 141 M CA 1.360 56.651 55.300 -0.015 0.000 1.111 141 M CB 0.010 32.599 32.600 -0.018 0.000 1.401 141 M HN 0.195 nan 8.290 nan 0.000 0.448 142 A N -0.127 122.688 122.820 -0.009 0.000 3.028 142 A HA -0.130 4.190 4.320 -0.000 0.000 0.248 142 A C 0.230 177.813 177.584 -0.002 0.000 1.316 142 A CA 0.723 52.757 52.037 -0.004 0.000 1.003 142 A CB -2.112 16.886 19.000 -0.004 0.000 1.148 142 A HN 0.465 nan 8.150 nan 0.000 0.828 143 L N 0.205 121.425 121.223 -0.005 0.000 3.168 143 L HA 0.201 4.540 4.340 -0.000 0.000 0.277 143 L C 1.646 178.515 176.870 -0.002 0.000 1.308 143 L CA 1.014 55.853 54.840 -0.001 0.000 0.976 143 L CB -0.573 41.482 42.059 -0.006 0.000 1.383 143 L HN 0.791 nan 8.230 nan 0.000 0.572 144 E N -1.069 119.129 120.200 -0.003 0.000 2.208 144 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 144 E C 1.070 177.673 176.600 0.004 0.000 0.988 144 E CA 1.175 57.569 56.400 -0.011 0.000 0.828 144 E CB 0.142 29.834 29.700 -0.014 0.000 0.763 144 E HN 0.262 nan 8.360 nan 0.000 0.478 145 D N 0.711 121.122 120.400 0.019 0.000 2.350 145 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 145 D C 1.554 177.882 176.300 0.046 0.000 0.968 145 D CA 0.407 54.428 54.000 0.037 0.000 0.894 145 D CB 0.263 41.084 40.800 0.035 0.000 0.909 145 D HN 0.092 nan 8.370 nan 0.000 0.520 146 V N 0.538 120.472 119.914 0.034 0.000 3.305 146 V HA -0.128 3.992 4.120 -0.000 0.000 0.269 146 V C 2.255 178.378 176.094 0.049 0.000 1.157 146 V CA 0.689 63.013 62.300 0.040 0.000 1.157 146 V CB -0.474 31.361 31.823 0.020 0.000 0.772 146 V HN 0.387 nan 8.190 nan 0.000 0.498 147 L N -0.551 120.701 121.223 0.048 0.000 2.191 147 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 147 L C 2.249 179.192 176.870 0.123 0.000 1.103 147 L CA 1.039 55.922 54.840 0.072 0.000 0.769 147 L CB -0.404 41.675 42.059 0.034 0.000 0.908 147 L HN 0.286 nan 8.230 nan 0.000 0.438 148 I N -0.748 119.885 120.570 0.104 0.000 2.761 148 I HA -0.165 4.005 4.170 -0.000 0.000 0.261 148 I C 2.198 178.364 176.117 0.081 0.000 1.198 148 I CA 1.122 62.469 61.300 0.078 0.000 1.482 148 I CB -0.554 37.477 38.000 0.051 0.000 1.100 148 I HN 0.156 nan 8.210 nan 0.000 0.445 149 I N -0.354 120.275 120.570 0.099 0.000 2.558 149 I HA -0.040 4.130 4.170 -0.000 0.000 0.229 149 I C 1.361 177.537 176.117 0.098 0.000 1.060 149 I CA 1.320 62.697 61.300 0.128 0.000 1.396 149 I CB -0.385 37.673 38.000 0.098 0.000 1.207 149 I HN 0.259 nan 8.210 nan 0.000 0.423 150 T N -2.813 111.779 114.554 0.064 0.000 2.677 150 T HA 0.511 4.861 4.350 -0.000 0.000 0.249 150 T C -1.443 173.273 174.700 0.028 0.000 2.199 150 T CA -0.158 61.971 62.100 0.048 0.000 0.942 150 T CB -0.076 68.815 68.868 0.039 0.000 2.325 150 T HN 0.658 nan 8.240 nan 0.000 0.373 151 G N -0.042 108.768 108.800 0.018 0.000 2.576 151 G HA2 0.659 4.619 3.960 -0.000 0.000 0.290 151 G HA3 0.659 4.619 3.960 -0.000 0.000 0.290 151 G C -1.948 172.950 174.900 -0.004 0.000 1.442 151 G CA -0.300 44.804 45.100 0.006 0.000 0.792 151 G HN 0.765 nan 8.290 nan 0.000 0.491 152 E N -1.666 118.521 120.200 -0.023 0.000 2.415 152 E HA 0.679 5.029 4.350 -0.000 0.000 0.271 152 E C -0.691 175.872 176.600 -0.062 0.000 1.094 152 E CA -0.617 55.765 56.400 -0.031 0.000 0.881 152 E CB 2.562 32.237 29.700 -0.042 0.000 1.581 152 E HN 0.807 nan 8.360 nan 0.000 0.460 153 L N -2.471 118.716 121.223 -0.060 0.000 2.626 153 L HA 0.624 4.964 4.340 -0.000 0.000 0.280 153 L C -0.963 175.873 176.870 -0.057 0.000 0.798 153 L CA -0.666 54.120 54.840 -0.090 0.000 1.129 153 L CB 0.754 42.733 42.059 -0.134 0.000 1.650 153 L HN 0.637 nan 8.230 nan 0.000 0.341 154 D N -1.533 118.837 120.400 -0.050 0.000 3.625 154 D HA 0.172 4.812 4.640 -0.000 0.000 0.181 154 D C 1.080 177.375 176.300 -0.009 0.000 1.109 154 D CA 0.745 54.727 54.000 -0.030 0.000 1.379 154 D CB 0.172 40.951 40.800 -0.034 0.000 1.015 154 D HN 0.845 nan 8.370 nan 0.000 0.231 155 E N 0.080 120.275 120.200 -0.008 0.000 2.686 155 E HA -0.350 3.999 4.350 -0.000 0.000 0.240 155 E C -0.260 176.350 176.600 0.016 0.000 0.925 155 E CA 1.752 58.154 56.400 0.003 0.000 1.203 155 E CB -0.935 28.767 29.700 0.003 0.000 1.211 155 E HN 0.320 nan 8.360 nan 0.000 0.506 156 N N -0.082 118.641 118.700 0.038 0.000 2.545 156 N HA 0.405 5.144 4.740 -0.000 0.000 0.289 156 N C -1.006 174.551 175.510 0.078 0.000 1.279 156 N CA -0.524 52.554 53.050 0.046 0.000 0.824 156 N CB 1.129 39.642 38.487 0.043 0.000 1.395 156 N HN 0.447 nan 8.380 nan 0.000 0.526 157 L N -1.217 120.046 121.223 0.067 0.000 2.499 157 L HA 0.384 4.723 4.340 -0.000 0.000 0.273 157 L C -0.561 176.398 176.870 0.149 0.000 1.195 157 L CA -0.149 54.744 54.840 0.087 0.000 0.882 157 L CB -0.054 42.033 42.059 0.047 0.000 1.133 157 L HN 0.366 nan 8.230 nan 0.000 0.483 158 F N 4.645 124.590 119.950 -0.008 0.000 2.439 158 F HA 0.184 4.711 4.527 -0.000 0.000 0.356 158 F C 0.802 176.599 175.800 -0.004 0.000 1.161 158 F CA -0.629 57.367 58.000 -0.006 0.000 1.151 158 F CB 1.024 40.021 39.000 -0.005 0.000 1.222 158 F HN 0.631 nan 8.300 nan 0.000 0.558 159 L N 5.875 126.918 121.223 -0.299 0.000 2.131 159 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 159 L C 2.118 178.767 176.870 -0.368 0.000 1.092 159 L CA 2.253 56.934 54.840 -0.265 0.000 0.759 159 L CB -0.753 41.177 42.059 -0.216 0.000 0.903 159 L HN 0.610 nan 8.230 nan 0.000 0.435 160 A N -1.228 121.120 122.820 -0.788 0.000 2.066 160 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 160 A C 2.273 179.731 177.584 -0.211 0.000 1.157 160 A CA 1.234 52.925 52.037 -0.577 0.000 0.670 160 A CB -0.639 17.886 19.000 -0.792 0.000 0.804 160 A HN 0.528 nan 8.150 nan 0.000 0.453 161 A N -0.556 122.243 122.820 -0.034 0.000 2.035 161 A HA 0.155 4.475 4.320 -0.000 0.000 0.208 161 A C 1.992 179.632 177.584 0.093 0.000 1.206 161 A CA 0.521 52.682 52.037 0.207 0.000 0.773 161 A CB -0.246 19.036 19.000 0.470 0.000 0.878 161 A HN 0.427 nan 8.150 nan 0.000 0.469 162 R N 0.546 121.077 120.500 0.051 0.000 2.153 162 R HA -0.225 4.115 4.340 -0.000 0.000 0.252 162 R C 2.104 178.420 176.300 0.027 0.000 1.158 162 R CA 1.669 57.789 56.100 0.033 0.000 0.975 162 R CB -0.482 29.820 30.300 0.002 0.000 0.871 162 R HN 0.644 nan 8.270 nan 0.000 0.450 163 N N 1.378 120.085 118.700 0.012 0.000 2.058 163 N HA -0.112 4.628 4.740 -0.000 0.000 0.191 163 N C 0.552 176.093 175.510 0.053 0.000 1.037 163 N CA 0.685 53.747 53.050 0.021 0.000 0.848 163 N CB -0.117 38.372 38.487 0.002 0.000 1.021 163 N HN 0.052 nan 8.380 nan 0.000 0.422 164 L N 1.544 122.794 121.223 0.045 0.000 2.557 164 L HA -0.162 4.178 4.340 -0.000 0.000 0.308 164 L C 0.634 177.584 176.870 0.133 0.000 1.283 164 L CA 0.362 55.227 54.840 0.042 0.000 0.847 164 L CB -0.240 41.824 42.059 0.007 0.000 1.088 164 L HN 0.385 nan 8.230 nan 0.000 0.537 165 H N 2.554 121.635 119.070 0.019 0.000 3.115 165 H HA -0.071 4.485 4.556 -0.000 0.000 0.324 165 H C 0.312 175.649 175.328 0.016 0.000 1.007 165 H CA -0.252 55.805 56.048 0.014 0.000 1.385 165 H CB 0.069 29.838 29.762 0.012 0.000 1.351 165 H HN 0.423 nan 8.280 nan 0.000 0.592 166 K N 0.385 120.857 120.400 0.121 0.000 3.139 166 K HA -0.202 4.118 4.320 -0.000 0.000 0.261 166 K C -0.814 175.825 176.600 0.066 0.000 0.895 166 K CA 0.067 56.395 56.287 0.067 0.000 0.664 166 K CB -1.196 31.337 32.500 0.056 0.000 1.388 166 K HN 0.206 nan 8.250 nan 0.000 0.472 167 V N 1.764 121.719 119.914 0.068 0.000 2.385 167 V HA 0.085 4.205 4.120 -0.000 0.000 0.269 167 V C 0.381 176.500 176.094 0.042 0.000 1.043 167 V CA -0.231 62.103 62.300 0.057 0.000 0.906 167 V CB 1.367 33.230 31.823 0.066 0.000 0.995 167 V HN 0.180 nan 8.190 nan 0.000 0.467 168 D N 4.058 124.477 120.400 0.032 0.000 2.456 168 D HA 0.161 4.801 4.640 -0.000 0.000 0.287 168 D C 0.006 176.317 176.300 0.019 0.000 1.186 168 D CA -0.141 53.871 54.000 0.020 0.000 0.916 168 D CB 1.897 42.701 40.800 0.007 0.000 1.029 168 D HN 0.352 nan 8.370 nan 0.000 0.498 169 V N 2.125 122.059 119.914 0.034 0.000 2.843 169 V HA -0.013 4.107 4.120 -0.000 0.000 0.305 169 V C 0.112 176.219 176.094 0.021 0.000 1.120 169 V CA 0.962 63.288 62.300 0.042 0.000 1.254 169 V CB 0.698 32.562 31.823 0.067 0.000 0.901 169 V HN 0.513 nan 8.190 nan 0.000 0.503 170 R N 3.850 124.360 120.500 0.016 0.000 2.710 170 R HA 0.483 4.823 4.340 -0.000 0.000 0.270 170 R C -1.690 174.611 176.300 0.000 0.000 1.021 170 R CA -0.563 55.538 56.100 0.001 0.000 0.889 170 R CB 1.700 31.989 30.300 -0.017 0.000 1.243 170 R HN 0.783 nan 8.270 nan 0.000 0.464 171 D N 1.760 122.158 120.400 -0.003 0.000 2.198 171 D HA 0.315 4.955 4.640 -0.000 0.000 0.247 171 D C 0.415 176.706 176.300 -0.016 0.000 1.010 171 D CA -0.029 53.968 54.000 -0.005 0.000 0.880 171 D CB 2.005 42.806 40.800 0.002 0.000 1.209 171 D HN 0.668 nan 8.370 nan 0.000 0.451 172 A N 1.531 124.338 122.820 -0.021 0.000 2.204 172 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 172 A C 1.076 178.647 177.584 -0.021 0.000 1.165 172 A CA 1.300 53.320 52.037 -0.028 0.000 0.671 172 A CB -0.687 18.297 19.000 -0.028 0.000 0.792 172 A HN 0.526 nan 8.150 nan 0.000 0.473 173 T N -4.446 110.101 114.554 -0.012 0.000 2.963 173 T HA 0.564 4.914 4.350 -0.000 0.000 0.343 173 T C 0.561 175.261 174.700 -0.000 0.000 1.146 173 T CA 0.250 62.348 62.100 -0.004 0.000 1.016 173 T CB 0.727 69.596 68.868 0.001 0.000 1.046 173 T HN 1.487 nan 8.240 nan 0.000 0.496 174 G N 3.181 111.982 108.800 0.001 0.000 2.260 174 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.179 174 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.179 174 G C 0.174 175.073 174.900 -0.001 0.000 1.002 174 G CA -0.358 44.746 45.100 0.007 0.000 0.677 174 G HN 1.102 nan 8.290 nan 0.000 0.486 175 I N 0.962 121.523 120.570 -0.015 0.000 2.741 175 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 175 I C -0.657 175.448 176.117 -0.021 0.000 1.192 175 I CA 0.020 61.302 61.300 -0.031 0.000 1.426 175 I CB -0.108 37.863 38.000 -0.047 0.000 1.367 175 I HN 0.053 nan 8.210 nan 0.000 0.563 176 D N 7.815 128.187 120.400 -0.045 0.000 2.326 176 D HA 0.359 4.999 4.640 -0.000 0.000 0.248 176 D C -1.907 174.364 176.300 -0.048 0.000 1.001 176 D CA -1.488 52.490 54.000 -0.037 0.000 0.961 176 D CB 1.493 42.179 40.800 -0.190 0.000 1.183 176 D HN 0.258 nan 8.370 nan 0.000 0.502 177 P HA -0.180 nan 4.420 nan 0.000 0.217 177 P C 1.648 178.943 177.300 -0.009 0.000 1.151 177 P CA 0.701 63.844 63.100 0.072 0.000 0.849 177 P CB 0.294 32.160 31.700 0.276 0.000 0.787 178 V N -0.676 119.161 119.914 -0.128 0.000 2.324 178 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 178 V C 2.404 178.451 176.094 -0.078 0.000 1.060 178 V CA 2.771 64.996 62.300 -0.124 0.000 1.042 178 V CB -1.177 30.484 31.823 -0.270 0.000 0.650 178 V HN 0.169 nan 8.190 nan 0.000 0.450 179 S N -0.702 114.942 115.700 -0.093 0.000 2.338 179 S HA -0.081 4.389 4.470 -0.000 0.000 0.218 179 S C 1.938 176.504 174.600 -0.055 0.000 1.032 179 S CA 1.494 59.656 58.200 -0.063 0.000 0.999 179 S CB -0.400 62.762 63.200 -0.063 0.000 0.905 179 S HN 0.492 nan 8.310 nan 0.000 0.439 180 L N 1.704 122.889 121.223 -0.063 0.000 2.270 180 L HA 0.005 4.345 4.340 -0.000 0.000 0.217 180 L C 0.833 177.658 176.870 -0.074 0.000 1.107 180 L CA 1.590 56.385 54.840 -0.076 0.000 0.772 180 L CB -1.280 40.727 42.059 -0.085 0.000 0.902 180 L HN 0.616 nan 8.230 nan 0.000 0.439 181 I N -3.997 116.538 120.570 -0.058 0.000 2.678 181 I HA 0.339 4.509 4.170 -0.000 0.000 0.269 181 I C 0.113 176.211 176.117 -0.032 0.000 1.323 181 I CA -0.675 60.583 61.300 -0.070 0.000 0.982 181 I CB 0.645 38.583 38.000 -0.104 0.000 1.321 181 I HN -0.180 nan 8.210 nan 0.000 0.519 182 A N 5.477 128.300 122.820 0.004 0.000 2.981 182 A HA 0.453 4.773 4.320 -0.000 0.000 0.280 182 A C 0.056 177.738 177.584 0.162 0.000 1.797 182 A CA 0.153 52.226 52.037 0.060 0.000 1.456 182 A CB -0.936 18.096 19.000 0.055 0.000 1.057 182 A HN 1.356 nan 8.150 nan 0.000 0.602 183 F N 1.792 121.720 119.950 -0.037 0.000 2.247 183 F HA -0.184 4.343 4.527 -0.000 0.000 0.509 183 F C 0.183 175.923 175.800 -0.100 0.000 1.264 183 F CA 0.192 58.152 58.000 -0.068 0.000 1.625 183 F CB -2.163 36.807 39.000 -0.050 0.000 2.563 183 F HN 0.973 nan 8.300 nan 0.000 0.731 184 D N 1.571 121.611 120.400 -0.601 0.000 2.781 184 D HA -0.195 4.444 4.640 -0.000 0.000 0.225 184 D C -0.303 175.711 176.300 -0.476 0.000 1.177 184 D CA 1.649 55.309 54.000 -0.568 0.000 0.620 184 D CB -0.385 39.925 40.800 -0.818 0.000 1.038 184 D HN 0.574 nan 8.370 nan 0.000 0.415 185 K N -1.276 118.947 120.400 -0.295 0.000 2.568 185 K HA 0.833 5.153 4.320 -0.000 0.000 0.273 185 K C -0.691 175.862 176.600 -0.078 0.000 0.951 185 K CA -0.851 55.340 56.287 -0.159 0.000 0.854 185 K CB 2.494 34.947 32.500 -0.077 0.000 1.424 185 K HN 0.058 nan 8.250 nan 0.000 0.427 186 V N -0.356 119.518 119.914 -0.065 0.000 3.209 186 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 186 V C -1.834 174.230 176.094 -0.050 0.000 1.707 186 V CA -0.575 61.696 62.300 -0.049 0.000 0.982 186 V CB 1.967 33.751 31.823 -0.066 0.000 1.040 186 V HN 0.516 nan 8.190 nan 0.000 0.485 187 V N 1.521 121.404 119.914 -0.052 0.000 3.036 187 V HA 0.684 4.804 4.120 -0.000 0.000 0.280 187 V C -1.270 174.787 176.094 -0.062 0.000 1.497 187 V CA -0.114 62.153 62.300 -0.054 0.000 0.982 187 V CB 2.000 33.798 31.823 -0.042 0.000 1.171 187 V HN 0.939 nan 8.190 nan 0.000 0.444 188 M N 3.300 122.859 119.600 -0.068 0.000 2.907 188 M HA 0.700 5.180 4.480 -0.000 0.000 0.282 188 M C -0.268 175.987 176.300 -0.076 0.000 1.259 188 M CA -0.581 54.675 55.300 -0.073 0.000 0.753 188 M CB 2.666 35.223 32.600 -0.072 0.000 1.744 188 M HN 0.789 nan 8.290 nan 0.000 0.434 189 T N -1.962 112.547 114.554 -0.075 0.000 2.927 189 T HA 0.737 5.087 4.350 -0.000 0.000 0.286 189 T C 0.703 175.377 174.700 -0.043 0.000 1.040 189 T CA -0.296 61.763 62.100 -0.069 0.000 1.010 189 T CB 1.524 70.338 68.868 -0.089 0.000 1.177 189 T HN 0.662 nan 8.240 nan 0.000 0.546 190 A N 1.070 123.875 122.820 -0.025 0.000 1.841 190 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 190 A C 1.987 179.566 177.584 -0.010 0.000 1.199 190 A CA 1.940 53.972 52.037 -0.009 0.000 0.621 190 A CB -1.324 17.684 19.000 0.013 0.000 0.835 190 A HN 0.945 nan 8.150 nan 0.000 0.445 191 D N 0.096 120.490 120.400 -0.011 0.000 2.158 191 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 191 D C 2.214 178.503 176.300 -0.017 0.000 0.995 191 D CA 1.558 55.551 54.000 -0.012 0.000 0.846 191 D CB -0.478 40.311 40.800 -0.017 0.000 0.941 191 D HN 0.456 nan 8.370 nan 0.000 0.456 192 A N 1.024 123.827 122.820 -0.029 0.000 1.883 192 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 192 A C 2.626 180.190 177.584 -0.033 0.000 1.186 192 A CA 1.592 53.608 52.037 -0.035 0.000 0.624 192 A CB -0.894 18.077 19.000 -0.049 0.000 0.822 192 A HN 0.163 nan 8.150 nan 0.000 0.444 193 V N 0.236 120.132 119.914 -0.030 0.000 2.392 193 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 193 V C 2.534 178.628 176.094 0.001 0.000 1.059 193 V CA 2.495 64.782 62.300 -0.022 0.000 1.051 193 V CB -0.719 31.098 31.823 -0.011 0.000 0.658 193 V HN 0.700 nan 8.190 nan 0.000 0.455 194 K N -0.611 119.791 120.400 0.004 0.000 2.025 194 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 194 K C 2.362 178.970 176.600 0.013 0.000 1.049 194 K CA 1.227 57.523 56.287 0.015 0.000 0.933 194 K CB -0.107 32.400 32.500 0.010 0.000 0.714 194 K HN 0.370 nan 8.250 nan 0.000 0.438 195 Q N 0.382 120.183 119.800 0.001 0.000 2.084 195 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 195 Q C 2.185 178.183 176.000 -0.002 0.000 0.978 195 Q CA 1.395 57.197 55.803 -0.001 0.000 0.844 195 Q CB -0.265 28.468 28.738 -0.009 0.000 0.898 195 Q HN 0.209 nan 8.270 nan 0.000 0.426 196 V N 1.628 121.530 119.914 -0.019 0.000 2.720 196 V HA -0.227 3.892 4.120 -0.000 0.000 0.256 196 V C 2.039 178.129 176.094 -0.006 0.000 1.082 196 V CA 1.485 63.760 62.300 -0.042 0.000 1.101 196 V CB -0.635 31.128 31.823 -0.100 0.000 0.693 196 V HN 0.380 nan 8.190 nan 0.000 0.479 197 E N 0.232 120.460 120.200 0.047 0.000 2.147 197 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 197 E C 1.071 177.740 176.600 0.116 0.000 1.005 197 E CA 1.010 57.487 56.400 0.129 0.000 0.810 197 E CB -0.045 29.716 29.700 0.102 0.000 0.736 197 E HN 0.738 nan 8.360 nan 0.000 0.460 198 E N 0.000 120.237 120.200 0.061 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.430 56.400 0.050 0.000 0.976 198 E CB 0.000 29.718 29.700 0.030 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440