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 2vhn_1_E 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 DAVKQVEEML DATA SEQUENCE A 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 E N 1.765 121.976 120.200 0.018 0.000 2.121 2 E HA 0.322 4.672 4.350 -0.000 0.000 0.194 2 E C 0.421 177.029 176.600 0.014 0.000 0.940 2 E CA 1.030 57.440 56.400 0.015 0.000 0.884 2 E CB 0.825 30.531 29.700 0.011 0.000 0.874 2 E HN 0.535 nan 8.360 nan 0.000 0.471 3 L N 0.996 122.226 121.223 0.011 0.000 3.452 3 L HA -0.136 4.204 4.340 -0.000 0.000 0.455 3 L C 0.581 177.454 176.870 0.005 0.000 1.254 3 L CA -0.135 54.711 54.840 0.009 0.000 0.846 3 L CB -1.524 40.541 42.059 0.010 0.000 1.948 3 L HN 0.269 nan 8.230 nan 0.000 0.659 4 V N 0.165 120.082 119.914 0.004 0.000 2.374 4 V HA -0.015 4.105 4.120 -0.000 0.000 0.241 4 V C 1.616 177.710 176.094 -0.001 0.000 1.034 4 V CA 1.701 64.002 62.300 0.002 0.000 1.037 4 V CB 0.341 32.165 31.823 0.002 0.000 0.682 4 V HN 0.432 nan 8.190 nan 0.000 0.463 5 L N -0.538 120.684 121.223 -0.001 0.000 2.638 5 L HA 0.456 4.796 4.340 -0.000 0.000 0.158 5 L C 0.280 177.145 176.870 -0.009 0.000 1.081 5 L CA 0.082 54.920 54.840 -0.004 0.000 1.434 5 L CB -0.448 41.609 42.059 -0.002 0.000 2.076 5 L HN 0.105 nan 8.230 nan 0.000 0.470 6 K N -1.788 118.605 120.400 -0.011 0.000 3.324 6 K HA 0.096 4.416 4.320 -0.000 0.000 0.384 6 K C -1.910 174.677 176.600 -0.023 0.000 1.159 6 K CA -0.645 55.631 56.287 -0.019 0.000 0.926 6 K CB 0.425 32.911 32.500 -0.023 0.000 1.352 6 K HN 0.624 nan 8.250 nan 0.000 0.433 7 D N 1.264 121.645 120.400 -0.032 0.000 2.493 7 D HA 0.649 5.289 4.640 -0.000 0.000 0.235 7 D C -0.497 175.770 176.300 -0.055 0.000 1.117 7 D CA 0.432 54.410 54.000 -0.037 0.000 0.930 7 D CB 1.183 41.962 40.800 -0.035 0.000 1.010 7 D HN 0.698 nan 8.370 nan 0.000 0.514 8 A N 2.155 124.948 122.820 -0.046 0.000 5.463 8 A HA 0.260 4.580 4.320 -0.000 0.000 0.118 8 A C 0.415 177.977 177.584 -0.036 0.000 1.089 8 A CA -0.136 51.870 52.037 -0.052 0.000 1.812 8 A CB 0.251 19.213 19.000 -0.063 0.000 2.637 8 A HN 0.242 nan 8.150 nan 0.000 1.194 9 Q N -0.885 118.894 119.800 -0.034 0.000 2.530 9 Q HA 0.303 4.643 4.340 -0.000 0.000 0.198 9 Q C 1.223 177.210 176.000 -0.022 0.000 0.956 9 Q CA 0.983 56.771 55.803 -0.025 0.000 0.870 9 Q CB -0.179 28.545 28.738 -0.023 0.000 1.050 9 Q HN 0.748 nan 8.270 nan 0.000 0.604 10 S N 0.907 116.593 115.700 -0.024 0.000 3.361 10 S HA 0.209 4.679 4.470 -0.000 0.000 0.246 10 S C 0.561 175.148 174.600 -0.021 0.000 1.237 10 S CA 0.231 58.418 58.200 -0.020 0.000 1.240 10 S CB -0.879 62.309 63.200 -0.021 0.000 1.154 10 S HN 0.472 nan 8.310 nan 0.000 0.461 11 A N 2.046 124.854 122.820 -0.021 0.000 2.626 11 A HA 0.383 4.703 4.320 -0.000 0.000 0.238 11 A C 0.680 178.255 177.584 -0.015 0.000 1.641 11 A CA 0.021 52.045 52.037 -0.021 0.000 1.449 11 A CB -0.575 18.413 19.000 -0.020 0.000 0.888 11 A HN 0.743 nan 8.150 nan 0.000 0.628 12 L N -1.730 119.484 121.223 -0.014 0.000 2.726 12 L HA 0.508 4.848 4.340 -0.000 0.000 0.220 12 L C 0.705 177.570 176.870 -0.008 0.000 1.692 12 L CA -0.764 54.071 54.840 -0.009 0.000 2.831 12 L CB -0.813 41.241 42.059 -0.008 0.000 2.626 12 L HN 0.129 nan 8.230 nan 0.000 0.786 13 T N 0.792 115.342 114.554 -0.006 0.000 0.542 13 T HA -0.042 4.308 4.350 -0.000 0.000 0.774 13 T C -0.896 173.804 174.700 -0.001 0.000 0.992 13 T CA 0.284 62.382 62.100 -0.003 0.000 4.077 13 T CB -0.306 68.559 68.868 -0.004 0.000 2.303 13 T HN 0.406 nan 8.240 nan 0.000 0.398 14 V N 2.911 122.826 119.914 0.002 0.000 2.752 14 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 14 V C 0.428 176.526 176.094 0.007 0.000 1.133 14 V CA -0.595 61.707 62.300 0.004 0.000 0.919 14 V CB 2.313 34.138 31.823 0.003 0.000 1.026 14 V HN 0.925 nan 8.190 nan 0.000 0.429 15 S N 0.963 116.670 115.700 0.010 0.000 2.511 15 S HA 0.067 4.537 4.470 -0.000 0.000 0.214 15 S C 0.545 175.154 174.600 0.016 0.000 0.997 15 S CA -0.055 58.153 58.200 0.014 0.000 0.908 15 S CB -0.148 63.063 63.200 0.017 0.000 0.803 15 S HN 1.026 nan 8.310 nan 0.000 0.504 16 E N 1.915 122.123 120.200 0.013 0.000 0.910 16 E HA -0.226 4.124 4.350 -0.000 0.000 0.355 16 E C 0.084 176.694 176.600 0.016 0.000 0.593 16 E CA 0.715 57.122 56.400 0.012 0.000 1.336 16 E CB -0.958 28.746 29.700 0.008 0.000 0.397 16 E HN 0.271 nan 8.360 nan 0.000 0.365 17 T N 0.844 115.410 114.554 0.020 0.000 2.589 17 T HA 0.325 4.675 4.350 -0.000 0.000 0.246 17 T C -0.666 174.058 174.700 0.039 0.000 1.637 17 T CA 1.756 63.874 62.100 0.029 0.000 1.007 17 T CB 0.183 69.072 68.868 0.036 0.000 2.110 17 T HN 1.410 nan 8.240 nan 0.000 0.407 18 T N 0.316 114.908 114.554 0.063 0.000 0.541 18 T HA -0.158 4.192 4.350 -0.000 0.000 0.774 18 T C -0.112 174.689 174.700 0.167 0.000 0.992 18 T CA 0.889 63.049 62.100 0.099 0.000 4.077 18 T CB -1.668 67.247 68.868 0.078 0.000 2.303 18 T HN 1.235 nan 8.240 nan 0.000 0.398 19 F N 1.930 121.889 119.950 0.015 0.000 2.777 19 F HA 0.546 5.073 4.527 -0.000 0.000 0.361 19 F C 0.725 176.534 175.800 0.015 0.000 1.254 19 F CA 0.148 58.158 58.000 0.016 0.000 1.181 19 F CB 0.456 39.466 39.000 0.017 0.000 1.082 19 F HN 1.016 nan 8.300 nan 0.000 0.510 20 G N 2.297 111.108 108.800 0.019 0.000 2.370 20 G HA2 0.428 4.388 3.960 -0.000 0.000 0.317 20 G HA3 0.428 4.388 3.960 -0.000 0.000 0.317 20 G C -0.291 174.580 174.900 -0.048 0.000 1.162 20 G CA -0.582 44.520 45.100 0.004 0.000 0.922 20 G HN 0.180 nan 8.290 nan 0.000 0.454 21 R N 0.984 121.454 120.500 -0.050 0.000 2.840 21 R HA 0.087 4.427 4.340 -0.000 0.000 0.282 21 R C 0.584 176.898 176.300 0.024 0.000 1.133 21 R CA -0.072 56.013 56.100 -0.024 0.000 1.208 21 R CB 0.622 30.927 30.300 0.008 0.000 1.160 21 R HN 0.697 nan 8.270 nan 0.000 0.576 22 D N 0.261 120.692 120.400 0.052 0.000 2.460 22 D HA 0.000 4.640 4.640 -0.000 0.000 0.229 22 D C -0.620 175.799 176.300 0.198 0.000 1.170 22 D CA 0.091 54.141 54.000 0.083 0.000 0.827 22 D CB -0.137 40.696 40.800 0.055 0.000 0.973 22 D HN 0.140 nan 8.370 nan 0.000 0.496 23 F N 0.903 120.840 119.950 -0.021 0.000 2.730 23 F HA 0.298 4.825 4.527 -0.000 0.000 0.335 23 F C -0.351 175.442 175.800 -0.012 0.000 1.212 23 F CA -1.191 56.799 58.000 -0.016 0.000 1.016 23 F CB 0.970 39.959 39.000 -0.017 0.000 1.290 23 F HN -0.217 nan 8.300 nan 0.000 0.495 24 N N 4.645 123.182 118.700 -0.272 0.000 2.276 24 N HA -0.127 4.613 4.740 -0.000 0.000 0.279 24 N C 0.485 175.855 175.510 -0.234 0.000 1.379 24 N CA 0.444 53.350 53.050 -0.239 0.000 0.886 24 N CB 0.689 39.003 38.487 -0.288 0.000 1.199 24 N HN 0.696 nan 8.380 nan 0.000 0.493 25 E N 2.792 122.957 120.200 -0.058 0.000 2.175 25 E HA 0.237 4.587 4.350 -0.000 0.000 0.193 25 E C 0.874 177.486 176.600 0.020 0.000 0.962 25 E CA 0.172 56.584 56.400 0.020 0.000 0.981 25 E CB -0.177 29.575 29.700 0.088 0.000 1.093 25 E HN 0.609 nan 8.360 nan 0.000 0.483 26 A N 0.593 123.439 122.820 0.042 0.000 2.116 26 A HA 0.006 4.326 4.320 -0.000 0.000 0.330 26 A C 0.163 177.772 177.584 0.042 0.000 1.457 26 A CA 0.314 52.383 52.037 0.053 0.000 0.991 26 A CB -0.597 18.446 19.000 0.071 0.000 1.198 26 A HN 0.279 nan 8.150 nan 0.000 0.544 27 L N 0.455 121.710 121.223 0.054 0.000 2.998 27 L HA 0.112 4.452 4.340 -0.000 0.000 0.234 27 L C 1.864 178.769 176.870 0.058 0.000 1.350 27 L CA 0.898 55.784 54.840 0.076 0.000 1.202 27 L CB -0.491 41.613 42.059 0.075 0.000 1.583 27 L HN 0.630 nan 8.230 nan 0.000 0.456 28 V N -0.509 119.421 119.914 0.026 0.000 2.313 28 V HA -0.436 3.684 4.120 -0.000 0.000 0.261 28 V C 2.452 178.587 176.094 0.068 0.000 1.096 28 V CA 2.633 64.936 62.300 0.006 0.000 1.090 28 V CB -0.421 31.383 31.823 -0.032 0.000 0.683 28 V HN 0.769 nan 8.190 nan 0.000 0.452 29 H N 0.511 119.564 119.070 -0.027 0.000 2.254 29 H HA -0.212 4.344 4.556 -0.000 0.000 0.294 29 H C 2.365 177.693 175.328 0.000 0.000 1.071 29 H CA 2.833 58.873 56.048 -0.015 0.000 1.228 29 H CB -0.783 28.974 29.762 -0.009 0.000 1.358 29 H HN 0.696 nan 8.280 nan 0.000 0.495 30 Q N -0.288 119.520 119.800 0.013 0.000 2.297 30 Q HA -0.104 4.236 4.340 -0.000 0.000 0.208 30 Q C 2.050 178.047 176.000 -0.006 0.000 0.981 30 Q CA 1.608 57.380 55.803 -0.052 0.000 0.876 30 Q CB 0.139 28.872 28.738 -0.010 0.000 0.921 30 Q HN 0.370 nan 8.270 nan 0.000 0.446 31 V N -1.027 118.899 119.914 0.021 0.000 2.492 31 V HA -0.125 3.995 4.120 -0.000 0.000 0.241 31 V C 2.118 178.243 176.094 0.051 0.000 1.041 31 V CA 0.960 63.280 62.300 0.033 0.000 1.057 31 V CB 0.088 31.903 31.823 -0.014 0.000 0.711 31 V HN 0.184 nan 8.190 nan 0.000 0.468 32 V N -0.094 119.833 119.914 0.021 0.000 2.307 32 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 32 V C 2.454 178.601 176.094 0.088 0.000 1.045 32 V CA 1.729 64.043 62.300 0.024 0.000 1.024 32 V CB -0.588 31.227 31.823 -0.013 0.000 0.651 32 V HN 0.365 nan 8.190 nan 0.000 0.449 33 V N 0.694 120.636 119.914 0.047 0.000 2.255 33 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 33 V C 2.835 178.961 176.094 0.052 0.000 1.051 33 V CA 2.234 64.547 62.300 0.023 0.000 1.018 33 V CB -1.333 30.435 31.823 -0.092 0.000 0.641 33 V HN 0.564 nan 8.190 nan 0.000 0.445 34 A N -1.340 121.508 122.820 0.047 0.000 1.997 34 A HA -0.333 3.987 4.320 -0.000 0.000 0.221 34 A C 2.122 179.762 177.584 0.094 0.000 1.172 34 A CA 2.581 54.654 52.037 0.059 0.000 0.645 34 A CB -0.775 18.268 19.000 0.071 0.000 0.813 34 A HN 0.723 nan 8.150 nan 0.000 0.454 35 Y N -0.193 120.122 120.300 0.025 0.000 2.153 35 Y HA 0.083 4.633 4.550 -0.000 0.000 0.289 35 Y C 2.727 178.638 175.900 0.019 0.000 1.119 35 Y CA 1.382 59.504 58.100 0.036 0.000 1.116 35 Y CB -0.487 37.998 38.460 0.041 0.000 1.004 35 Y HN 0.291 nan 8.280 nan 0.000 0.501 36 A N 0.838 123.855 122.820 0.328 0.000 1.948 36 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 36 A C 2.331 179.952 177.584 0.062 0.000 1.177 36 A CA 1.961 54.122 52.037 0.207 0.000 0.636 36 A CB -1.574 17.510 19.000 0.139 0.000 0.815 36 A HN 0.664 nan 8.150 nan 0.000 0.449 37 A N -0.383 122.463 122.820 0.042 0.000 1.948 37 A HA 0.051 4.371 4.320 -0.000 0.000 0.220 37 A C 2.133 179.697 177.584 -0.033 0.000 1.177 37 A CA 1.690 53.738 52.037 0.019 0.000 0.636 37 A CB -1.364 17.649 19.000 0.023 0.000 0.815 37 A HN 0.998 nan 8.150 nan 0.000 0.449 38 G N -1.473 107.259 108.800 -0.113 0.000 3.229 38 G HA2 0.318 4.278 3.960 -0.000 0.000 0.214 38 G HA3 0.318 4.278 3.960 -0.000 0.000 0.214 38 G C 0.816 175.606 174.900 -0.182 0.000 1.256 38 G CA 0.956 45.938 45.100 -0.196 0.000 1.042 38 G HN 0.748 nan 8.290 nan 0.000 0.497 39 A N 1.074 123.831 122.820 -0.105 0.000 2.106 39 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 39 A C 2.356 179.886 177.584 -0.090 0.000 1.718 39 A CA 0.809 52.799 52.037 -0.078 0.000 0.768 39 A CB -0.104 18.879 19.000 -0.029 0.000 1.321 39 A HN 0.266 nan 8.150 nan 0.000 0.567 40 R N 1.253 121.699 120.500 -0.091 0.000 2.136 40 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 40 R C 1.282 177.453 176.300 -0.216 0.000 1.131 40 R CA 1.597 57.613 56.100 -0.140 0.000 0.937 40 R CB -1.480 28.726 30.300 -0.156 0.000 0.863 40 R HN 0.814 nan 8.270 nan 0.000 0.435 41 Q N -0.778 118.839 119.800 -0.305 0.000 1.577 41 Q HA -0.269 4.071 4.340 -0.000 0.000 0.454 41 Q C 0.840 176.592 176.000 -0.413 0.000 0.937 41 Q CA 1.102 56.669 55.803 -0.393 0.000 0.626 41 Q CB -1.682 26.941 28.738 -0.192 0.000 4.674 41 Q HN 0.497 nan 8.270 nan 0.000 0.683 42 G N -1.184 107.478 108.800 -0.231 0.000 2.683 42 G HA2 0.379 4.339 3.960 -0.000 0.000 0.260 42 G HA3 0.379 4.339 3.960 -0.000 0.000 0.260 42 G C 0.469 175.314 174.900 -0.092 0.000 1.238 42 G CA 1.033 46.053 45.100 -0.133 0.000 0.934 42 G HN 1.340 nan 8.290 nan 0.000 0.534 43 T N -3.915 110.612 114.554 -0.045 0.000 5.258 43 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 43 T C 0.487 175.182 174.700 -0.008 0.000 2.220 43 T CA 0.250 62.334 62.100 -0.027 0.000 3.798 43 T CB -1.160 67.688 68.868 -0.033 0.000 0.133 43 T HN 1.071 nan 8.240 nan 0.000 0.372 44 R N 1.657 122.159 120.500 0.003 0.000 2.308 44 R HA 0.827 5.167 4.340 -0.000 0.000 0.305 44 R C -0.258 176.060 176.300 0.029 0.000 1.053 44 R CA -0.165 55.949 56.100 0.024 0.000 0.957 44 R CB 1.130 31.458 30.300 0.046 0.000 1.022 44 R HN 0.551 nan 8.270 nan 0.000 0.461 45 A N 3.691 126.527 122.820 0.026 0.000 3.307 45 A HA 0.174 4.494 4.320 -0.000 0.000 0.289 45 A C -1.090 176.509 177.584 0.025 0.000 1.138 45 A CA -1.033 51.019 52.037 0.025 0.000 0.860 45 A CB 0.601 19.611 19.000 0.018 0.000 1.318 45 A HN 0.797 nan 8.150 nan 0.000 0.551 46 Q N 0.196 120.015 119.800 0.031 0.000 2.421 46 Q HA 0.382 4.722 4.340 -0.000 0.000 0.255 46 Q C -0.123 175.893 176.000 0.028 0.000 1.013 46 Q CA 0.076 55.898 55.803 0.030 0.000 0.895 46 Q CB 0.464 29.225 28.738 0.037 0.000 1.271 46 Q HN 0.329 nan 8.270 nan 0.000 0.460 47 K N 1.621 122.035 120.400 0.023 0.000 2.278 47 K HA 0.110 4.430 4.320 -0.000 0.000 0.237 47 K C 0.067 176.676 176.600 0.015 0.000 1.229 47 K CA 0.191 56.489 56.287 0.017 0.000 1.155 47 K CB -0.563 31.945 32.500 0.014 0.000 1.590 47 K HN 0.755 nan 8.250 nan 0.000 0.290 48 T N 2.456 117.022 114.554 0.020 0.000 2.371 48 T HA -0.192 4.158 4.350 -0.000 0.000 0.235 48 T C -0.111 174.585 174.700 -0.007 0.000 1.379 48 T CA 1.122 63.232 62.100 0.017 0.000 1.284 48 T CB -0.153 68.733 68.868 0.030 0.000 0.867 48 T HN 0.600 nan 8.240 nan 0.000 0.390 49 R N 2.118 122.610 120.500 -0.012 0.000 4.642 49 R HA -0.068 4.272 4.340 -0.000 0.000 0.146 49 R C 0.152 176.429 176.300 -0.038 0.000 0.272 49 R CA 0.382 56.465 56.100 -0.028 0.000 0.889 49 R CB -1.869 28.419 30.300 -0.019 0.000 0.978 49 R HN 0.523 nan 8.270 nan 0.000 0.252 50 A N 3.505 126.289 122.820 -0.059 0.000 3.227 50 A HA -0.048 4.272 4.320 -0.000 0.000 0.283 50 A C 0.980 178.525 177.584 -0.065 0.000 2.055 50 A CA 0.788 52.784 52.037 -0.068 0.000 1.475 50 A CB -0.730 18.212 19.000 -0.098 0.000 0.905 50 A HN 0.882 nan 8.150 nan 0.000 0.593 51 E N -0.792 119.380 120.200 -0.048 0.000 2.569 51 E HA 0.169 4.519 4.350 -0.000 0.000 0.085 51 E C -0.676 175.907 176.600 -0.030 0.000 0.760 51 E CA 0.206 56.579 56.400 -0.044 0.000 1.499 51 E CB -1.198 28.476 29.700 -0.043 0.000 0.969 51 E HN 0.832 nan 8.360 nan 0.000 0.392 52 V N -1.386 118.514 119.914 -0.023 0.000 2.624 52 V HA 0.736 4.856 4.120 -0.000 0.000 0.294 52 V C -0.157 175.933 176.094 -0.007 0.000 1.077 52 V CA 0.061 62.353 62.300 -0.013 0.000 0.905 52 V CB 0.957 32.775 31.823 -0.009 0.000 1.025 52 V HN 0.217 nan 8.190 nan 0.000 0.440 53 T N -0.001 114.551 114.554 -0.004 0.000 3.862 53 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 53 T C 0.847 175.551 174.700 0.007 0.000 0.900 53 T CA 0.526 62.628 62.100 0.004 0.000 0.776 53 T CB -0.034 68.839 68.868 0.008 0.000 1.186 53 T HN 2.340 nan 8.240 nan 0.000 0.832 54 G N 1.562 110.363 108.800 0.002 0.000 2.898 54 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.267 54 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.267 54 G C -0.126 174.777 174.900 0.005 0.000 1.061 54 G CA 0.013 45.115 45.100 0.004 0.000 1.230 54 G HN 0.526 nan 8.290 nan 0.000 0.569 55 S N -0.733 114.965 115.700 -0.003 0.000 3.831 55 S HA 1.019 5.489 4.470 -0.000 0.000 0.222 55 S C 1.182 175.777 174.600 -0.008 0.000 1.036 55 S CA 0.433 58.629 58.200 -0.008 0.000 1.519 55 S CB 1.534 64.719 63.200 -0.025 0.000 1.039 55 S HN 2.065 nan 8.310 nan 0.000 0.690 56 G N 0.032 108.822 108.800 -0.017 0.000 2.593 56 G HA2 0.500 4.460 3.960 -0.000 0.000 0.103 56 G HA3 0.500 4.460 3.960 -0.000 0.000 0.103 56 G C -2.077 172.810 174.900 -0.022 0.000 1.103 56 G CA -0.448 44.644 45.100 -0.013 0.000 1.109 56 G HN 0.409 nan 8.290 nan 0.000 0.516 57 K N 0.526 120.916 120.400 -0.016 0.000 2.588 57 K HA 0.516 4.836 4.320 -0.000 0.000 0.250 57 K C -0.545 176.053 176.600 -0.003 0.000 0.972 57 K CA -0.778 55.498 56.287 -0.018 0.000 0.821 57 K CB 1.689 34.182 32.500 -0.011 0.000 1.249 57 K HN 0.582 nan 8.250 nan 0.000 0.442 58 K N 3.151 123.543 120.400 -0.013 0.000 3.476 58 K HA -0.208 4.112 4.320 -0.000 0.000 0.453 58 K C -2.043 174.610 176.600 0.088 0.000 1.425 58 K CA 0.535 56.836 56.287 0.024 0.000 1.099 58 K CB 0.009 32.523 32.500 0.023 0.000 1.515 58 K HN 0.387 nan 8.250 nan 0.000 0.346 59 P HA 0.056 nan 4.420 nan 0.000 0.209 59 P C -0.135 177.312 177.300 0.246 0.000 1.185 59 P CA 0.573 63.809 63.100 0.226 0.000 0.902 59 P CB -0.126 31.824 31.700 0.416 0.000 0.750 60 W N 0.806 122.156 121.300 0.083 0.000 2.253 60 W HA 0.512 5.172 4.660 -0.000 0.000 0.348 60 W C 0.835 177.378 176.519 0.040 0.000 1.229 60 W CA -0.902 56.481 57.345 0.063 0.000 1.335 60 W CB -0.841 28.665 29.460 0.077 0.000 1.165 60 W HN -0.191 nan 8.180 nan 0.000 0.631 61 R N 0.394 121.057 120.500 0.270 0.000 2.919 61 R HA 0.055 4.395 4.340 -0.000 0.000 0.284 61 R C 1.533 177.903 176.300 0.116 0.000 1.104 61 R CA -0.232 55.958 56.100 0.150 0.000 1.207 61 R CB -0.131 30.233 30.300 0.106 0.000 1.162 61 R HN 0.599 nan 8.270 nan 0.000 0.561 62 Q N 1.024 120.858 119.800 0.057 0.000 1.916 62 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 62 Q C -0.266 175.742 176.000 0.014 0.000 0.983 62 Q CA 1.603 57.415 55.803 0.015 0.000 0.846 62 Q CB 0.070 28.811 28.738 0.005 0.000 0.909 62 Q HN 0.356 nan 8.270 nan 0.000 0.427 63 K N -0.246 120.167 120.400 0.023 0.000 2.202 63 K HA 0.475 4.795 4.320 -0.000 0.000 0.264 63 K C -0.550 176.077 176.600 0.045 0.000 1.010 63 K CA 0.507 56.807 56.287 0.022 0.000 0.940 63 K CB 1.058 33.569 32.500 0.017 0.000 0.983 63 K HN 0.613 nan 8.250 nan 0.000 0.475 64 G N 0.078 108.903 108.800 0.043 0.000 2.555 64 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 64 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 64 G C 0.331 175.284 174.900 0.088 0.000 1.275 64 G CA 0.329 45.466 45.100 0.062 0.000 0.871 64 G HN 1.018 nan 8.290 nan 0.000 0.603 65 T N -3.625 110.986 114.554 0.096 0.000 10.123 65 T HA 0.054 4.404 4.350 -0.000 0.000 0.405 65 T C 2.329 177.094 174.700 0.109 0.000 1.550 65 T CA 2.934 65.112 62.100 0.130 0.000 2.509 65 T CB -1.552 67.456 68.868 0.234 0.000 2.883 65 T HN 3.253 nan 8.240 nan 0.000 1.132 66 G N 2.098 110.935 108.800 0.062 0.000 4.890 66 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 66 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 66 G C 0.145 175.022 174.900 -0.039 0.000 1.472 66 G CA 0.484 45.594 45.100 0.016 0.000 0.962 66 G HN 1.156 nan 8.290 nan 0.000 0.671 67 R N 2.513 123.004 120.500 -0.015 0.000 2.695 67 R HA 0.404 4.744 4.340 -0.000 0.000 0.304 67 R C 1.222 177.261 176.300 -0.434 0.000 0.836 67 R CA 0.956 56.956 56.100 -0.167 0.000 1.135 67 R CB -0.666 29.629 30.300 -0.008 0.000 0.882 67 R HN 1.307 nan 8.270 nan 0.000 0.413 68 A N 4.198 126.825 122.820 -0.322 0.000 2.482 68 A HA -0.019 4.301 4.320 -0.000 0.000 0.249 68 A C 0.051 177.439 177.584 -0.327 0.000 1.114 68 A CA -0.103 51.783 52.037 -0.252 0.000 0.797 68 A CB 0.148 19.058 19.000 -0.150 0.000 1.067 68 A HN 0.745 nan 8.150 nan 0.000 0.514 69 R N 0.995 121.378 120.500 -0.194 0.000 3.253 69 R HA 0.033 4.373 4.340 -0.000 0.000 0.319 69 R C -0.342 175.848 176.300 -0.183 0.000 1.047 69 R CA 0.302 56.305 56.100 -0.161 0.000 0.970 69 R CB -0.723 29.521 30.300 -0.093 0.000 1.000 69 R HN 0.555 nan 8.270 nan 0.000 0.423 70 S N 0.962 116.490 115.700 -0.286 0.000 2.562 70 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 70 S C 0.457 175.001 174.600 -0.093 0.000 1.281 70 S CA -0.657 57.384 58.200 -0.264 0.000 1.045 70 S CB 2.049 64.734 63.200 -0.858 0.000 0.962 70 S HN 0.706 nan 8.310 nan 0.000 0.503 71 G N 0.545 109.273 108.800 -0.121 0.000 2.269 71 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 71 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 71 G C -0.919 173.797 174.900 -0.306 0.000 1.340 71 G CA -0.680 44.331 45.100 -0.149 0.000 1.240 71 G HN 0.909 nan 8.290 nan 0.000 0.596 72 S N 0.917 116.438 115.700 -0.297 0.000 2.918 72 S HA -0.154 4.316 4.470 -0.000 0.000 0.837 72 S C 1.329 175.597 174.600 -0.554 0.000 0.719 72 S CA -0.162 57.838 58.200 -0.333 0.000 1.551 72 S CB -0.803 62.237 63.200 -0.266 0.000 1.093 72 S HN 0.910 nan 8.310 nan 0.000 0.622 73 I N 1.798 122.158 120.570 -0.349 0.000 2.502 73 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 73 I C 2.120 178.125 176.117 -0.186 0.000 1.172 73 I CA 2.008 63.157 61.300 -0.252 0.000 1.430 73 I CB -0.928 37.054 38.000 -0.030 0.000 1.086 73 I HN 0.632 nan 8.210 nan 0.000 0.440 74 K N 0.671 120.948 120.400 -0.205 0.000 2.379 74 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 74 K C 0.936 177.453 176.600 -0.139 0.000 1.031 74 K CA -0.006 56.213 56.287 -0.113 0.000 1.037 74 K CB -0.635 31.813 32.500 -0.087 0.000 0.824 74 K HN 0.019 nan 8.250 nan 0.000 0.516 75 S N 2.939 118.447 115.700 -0.319 0.000 2.952 75 S HA -0.062 4.408 4.470 -0.000 0.000 0.351 75 S C -1.116 173.449 174.600 -0.058 0.000 1.211 75 S CA -0.775 57.251 58.200 -0.291 0.000 1.002 75 S CB 0.357 63.157 63.200 -0.667 0.000 0.702 75 S HN 0.234 nan 8.310 nan 0.000 0.495 76 P HA -0.173 nan 4.420 nan 0.000 0.215 76 P C 1.584 178.938 177.300 0.091 0.000 1.157 76 P CA 1.377 64.483 63.100 0.010 0.000 0.874 76 P CB -0.178 31.501 31.700 -0.035 0.000 0.790 77 I N -3.125 117.520 120.570 0.125 0.000 2.657 77 I HA -0.157 4.013 4.170 -0.000 0.000 0.261 77 I C 1.654 177.959 176.117 0.314 0.000 1.212 77 I CA 0.996 62.415 61.300 0.198 0.000 1.453 77 I CB -1.114 37.017 38.000 0.219 0.000 1.092 77 I HN -0.015 nan 8.210 nan 0.000 0.452 78 W N 0.961 122.269 121.300 0.013 0.000 1.940 78 W HA 0.303 4.963 4.660 -0.000 0.000 0.516 78 W C 1.219 177.753 176.519 0.025 0.000 2.058 78 W CA -0.437 56.925 57.345 0.028 0.000 2.332 78 W CB -0.049 29.435 29.460 0.040 0.000 1.870 78 W HN -0.235 nan 8.180 nan 0.000 0.766 79 R N 1.451 122.119 120.500 0.280 0.000 2.477 79 R HA 0.331 4.671 4.340 -0.000 0.000 0.285 79 R C -0.168 176.218 176.300 0.143 0.000 1.415 79 R CA 0.818 56.998 56.100 0.134 0.000 1.446 79 R CB 0.032 30.355 30.300 0.037 0.000 1.110 79 R HN 0.700 nan 8.270 nan 0.000 0.590 80 S N -0.223 115.555 115.700 0.130 0.000 1.574 80 S HA -0.001 4.469 4.470 -0.000 0.000 0.114 80 S C 0.126 174.772 174.600 0.077 0.000 0.516 80 S CA -0.054 58.202 58.200 0.094 0.000 1.633 80 S CB -0.407 62.853 63.200 0.101 0.000 0.859 80 S HN 0.542 nan 8.310 nan 0.000 0.309 81 G N -0.406 108.446 108.800 0.088 0.000 2.695 81 G HA2 0.708 4.668 3.960 -0.000 0.000 0.290 81 G HA3 0.708 4.668 3.960 -0.000 0.000 0.290 81 G C 0.152 175.078 174.900 0.044 0.000 1.410 81 G CA -0.175 44.956 45.100 0.053 0.000 0.844 81 G HN 1.801 nan 8.290 nan 0.000 0.478 82 G N -1.575 107.235 108.800 0.017 0.000 3.081 82 G HA2 0.262 4.222 3.960 -0.000 0.000 0.603 82 G HA3 0.262 4.222 3.960 -0.000 0.000 0.603 82 G C 0.013 174.917 174.900 0.006 0.000 1.106 82 G CA 0.245 45.342 45.100 -0.004 0.000 1.001 82 G HN 2.064 nan 8.290 nan 0.000 0.445 83 V N 1.375 121.290 119.914 0.002 0.000 2.812 83 V HA 0.648 4.768 4.120 -0.000 0.000 0.344 83 V C 1.705 177.801 176.094 0.004 0.000 1.244 83 V CA 1.128 63.443 62.300 0.024 0.000 1.447 83 V CB -0.382 31.467 31.823 0.043 0.000 1.534 83 V HN 2.191 nan 8.190 nan 0.000 0.590 84 T N 1.627 116.140 114.554 -0.068 0.000 11.348 84 T HA -0.401 3.949 4.350 -0.000 0.000 0.418 84 T C 0.606 175.017 174.700 -0.482 0.000 1.441 84 T CA 3.371 65.324 62.100 -0.244 0.000 2.408 84 T CB -0.804 67.978 68.868 -0.143 0.000 2.894 84 T HN 0.729 nan 8.240 nan 0.000 0.989 85 F N 0.644 120.596 119.950 0.004 0.000 2.071 85 F HA 0.657 5.184 4.527 0.000 0.000 0.206 85 F C 1.561 177.362 175.800 0.003 0.000 1.258 85 F CA 0.546 58.547 58.000 0.001 0.000 1.283 85 F CB -0.563 38.437 39.000 -0.001 0.000 1.834 85 F HN 0.654 nan 8.300 nan 0.000 0.216 86 A N 0.587 123.575 122.820 0.281 0.000 6.225 86 A HA 0.277 4.597 4.320 -0.000 0.000 0.246 86 A C -0.197 177.456 177.584 0.114 0.000 2.218 86 A CA 0.270 52.390 52.037 0.138 0.000 0.703 86 A CB -1.834 17.224 19.000 0.097 0.000 0.991 86 A HN 1.950 nan 8.150 nan 0.000 0.360 87 A N -2.096 120.769 122.820 0.076 0.000 2.573 87 A HA 0.811 5.131 4.320 -0.000 0.000 0.310 87 A C -0.206 177.409 177.584 0.052 0.000 1.142 87 A CA 0.300 52.374 52.037 0.063 0.000 0.620 87 A CB 0.287 19.319 19.000 0.053 0.000 1.382 87 A HN 1.777 nan 8.150 nan 0.000 0.545 88 R N -0.264 120.267 120.500 0.051 0.000 2.730 88 R HA 0.650 4.990 4.340 -0.000 0.000 0.228 88 R C -2.083 174.250 176.300 0.055 0.000 1.312 88 R CA -1.378 54.748 56.100 0.044 0.000 1.093 88 R CB -0.773 29.549 30.300 0.037 0.000 1.583 88 R HN 0.372 nan 8.270 nan 0.000 0.535 89 P HA -0.239 nan 4.420 nan 0.000 0.201 89 P C -0.854 176.497 177.300 0.085 0.000 1.046 89 P CA 1.219 64.342 63.100 0.039 0.000 0.942 89 P CB -0.031 31.675 31.700 0.011 0.000 0.733 90 Q N -2.712 117.132 119.800 0.073 0.000 3.218 90 Q HA -0.146 4.194 4.340 -0.000 0.000 0.025 90 Q C -0.558 175.549 176.000 0.178 0.000 1.707 90 Q CA 0.512 56.392 55.803 0.127 0.000 0.237 90 Q CB -1.732 27.100 28.738 0.158 0.000 0.924 90 Q HN 0.111 nan 8.270 nan 0.000 0.321 91 D N 0.668 121.172 120.400 0.173 0.000 2.149 91 D HA -0.026 4.614 4.640 -0.000 0.000 0.206 91 D C 0.961 177.392 176.300 0.217 0.000 0.967 91 D CA 2.287 56.352 54.000 0.108 0.000 0.848 91 D CB 0.047 40.880 40.800 0.055 0.000 0.998 91 D HN 0.684 nan 8.370 nan 0.000 0.474 92 H N -1.155 117.903 119.070 -0.021 0.000 4.891 92 H HA -0.239 4.317 4.556 -0.000 0.000 0.059 92 H C 0.671 175.983 175.328 -0.028 0.000 0.587 92 H CA 0.959 56.993 56.048 -0.023 0.000 0.970 92 H CB -1.771 27.977 29.762 -0.024 0.000 0.535 92 H HN 0.158 nan 8.280 nan 0.000 0.802 93 S N 3.001 118.771 115.700 0.118 0.000 3.116 93 S HA -0.148 4.322 4.470 -0.000 0.000 0.373 93 S C 0.815 175.425 174.600 0.017 0.000 1.193 93 S CA 0.673 58.889 58.200 0.026 0.000 0.972 93 S CB 0.479 63.668 63.200 -0.018 0.000 0.671 93 S HN 0.300 nan 8.310 nan 0.000 0.488 94 Q N 2.379 122.182 119.800 0.004 0.000 2.897 94 Q HA 0.459 4.799 4.340 -0.000 0.000 0.201 94 Q C -0.213 175.786 176.000 -0.001 0.000 1.137 94 Q CA -0.425 55.380 55.803 0.003 0.000 0.620 94 Q CB 0.349 29.090 28.738 0.006 0.000 4.785 94 Q HN 0.645 nan 8.270 nan 0.000 0.362 95 K N 0.671 121.074 120.400 0.005 0.000 2.589 95 K HA 0.195 4.515 4.320 -0.000 0.000 0.298 95 K C -2.055 174.556 176.600 0.019 0.000 1.136 95 K CA -0.132 56.158 56.287 0.005 0.000 1.020 95 K CB 1.409 33.907 32.500 -0.002 0.000 1.345 95 K HN 0.376 nan 8.250 nan 0.000 0.478 96 V N 4.038 123.974 119.914 0.038 0.000 2.539 96 V HA 0.395 4.515 4.120 -0.000 0.000 0.292 96 V C 0.054 176.175 176.094 0.046 0.000 1.045 96 V CA -0.318 62.019 62.300 0.061 0.000 0.945 96 V CB 1.152 33.051 31.823 0.128 0.000 0.993 96 V HN 0.849 nan 8.190 nan 0.000 0.464 97 N N 4.709 123.434 118.700 0.041 0.000 2.253 97 N HA 0.060 4.800 4.740 -0.000 0.000 0.250 97 N C 0.805 176.337 175.510 0.037 0.000 1.292 97 N CA 0.652 53.718 53.050 0.026 0.000 0.871 97 N CB -0.000 38.498 38.487 0.018 0.000 1.013 97 N HN 0.788 nan 8.380 nan 0.000 0.457 98 K N -0.427 119.987 120.400 0.023 0.000 2.225 98 K HA 0.240 4.560 4.320 -0.000 0.000 0.204 98 K C 1.167 177.799 176.600 0.053 0.000 1.047 98 K CA 0.074 56.381 56.287 0.034 0.000 0.970 98 K CB -0.075 32.426 32.500 0.001 0.000 0.939 98 K HN -0.037 nan 8.250 nan 0.000 0.472 99 K N 1.013 121.421 120.400 0.013 0.000 2.366 99 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 99 K C 1.824 178.421 176.600 -0.006 0.000 1.045 99 K CA 1.543 57.819 56.287 -0.018 0.000 0.934 99 K CB -0.287 32.185 32.500 -0.046 0.000 0.746 99 K HN 0.399 nan 8.250 nan 0.000 0.470 100 M N -2.170 117.454 119.600 0.040 0.000 2.557 100 M HA 0.001 4.481 4.480 -0.000 0.000 0.262 100 M C 1.998 178.351 176.300 0.088 0.000 1.168 100 M CA 0.558 55.888 55.300 0.049 0.000 1.194 100 M CB -0.419 32.211 32.600 0.050 0.000 1.311 100 M HN -0.047 nan 8.290 nan 0.000 0.489 101 Y N 1.993 122.298 120.300 0.010 0.000 2.014 101 Y HA -0.265 4.285 4.550 -0.000 0.000 0.270 101 Y C 2.459 178.369 175.900 0.017 0.000 1.145 101 Y CA 1.921 60.034 58.100 0.022 0.000 1.106 101 Y CB -0.132 38.346 38.460 0.029 0.000 0.968 101 Y HN 0.016 nan 8.280 nan 0.000 0.484 102 R N 0.563 121.263 120.500 0.333 0.000 2.211 102 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 102 R C 1.993 178.334 176.300 0.068 0.000 1.144 102 R CA 0.637 56.848 56.100 0.186 0.000 0.992 102 R CB -0.962 29.419 30.300 0.136 0.000 0.869 102 R HN 0.530 nan 8.270 nan 0.000 0.462 103 G N 0.890 109.714 108.800 0.041 0.000 2.781 103 G HA2 0.027 3.987 3.960 -0.000 0.000 0.157 103 G HA3 0.027 3.987 3.960 -0.000 0.000 0.157 103 G C 1.271 176.184 174.900 0.021 0.000 1.823 103 G CA 0.868 45.972 45.100 0.007 0.000 0.932 103 G HN 0.285 nan 8.290 nan 0.000 0.398 104 A N -0.188 122.640 122.820 0.013 0.000 1.317 104 A HA -0.323 3.997 4.320 -0.000 0.000 0.377 104 A C 2.326 179.877 177.584 -0.055 0.000 4.993 104 A CA 2.722 54.742 52.037 -0.028 0.000 1.006 104 A CB -1.414 17.539 19.000 -0.079 0.000 0.619 104 A HN 0.719 nan 8.150 nan 0.000 0.524 105 L N 0.517 121.673 121.223 -0.112 0.000 2.450 105 L HA -0.268 4.072 4.340 -0.000 0.000 0.225 105 L C 2.461 179.317 176.870 -0.023 0.000 1.145 105 L CA 2.022 56.797 54.840 -0.108 0.000 0.801 105 L CB -0.666 41.310 42.059 -0.138 0.000 0.924 105 L HN 0.862 nan 8.230 nan 0.000 0.447 106 K N -0.465 119.947 120.400 0.021 0.000 2.218 106 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 106 K C 0.911 177.526 176.600 0.025 0.000 1.046 106 K CA 1.126 57.448 56.287 0.058 0.000 0.933 106 K CB -0.418 32.161 32.500 0.132 0.000 0.728 106 K HN 0.049 nan 8.250 nan 0.000 0.454 107 S N 1.749 117.446 115.700 -0.004 0.000 3.024 107 S HA 0.174 4.644 4.470 -0.000 0.000 0.316 107 S C 0.753 175.332 174.600 -0.036 0.000 1.197 107 S CA -0.261 57.922 58.200 -0.028 0.000 1.097 107 S CB -0.495 62.673 63.200 -0.053 0.000 1.471 107 S HN 0.415 nan 8.310 nan 0.000 0.543 108 I N -0.667 119.892 120.570 -0.019 0.000 3.861 108 I HA 0.356 4.526 4.170 -0.000 0.000 0.267 108 I C 0.325 176.438 176.117 -0.007 0.000 0.933 108 I CA -0.417 60.875 61.300 -0.013 0.000 2.302 108 I CB 0.017 38.017 38.000 0.000 0.000 1.574 108 I HN 0.220 nan 8.210 nan 0.000 0.472 109 L N 3.033 124.258 121.223 0.004 0.000 2.437 109 L HA 0.259 4.599 4.340 -0.000 0.000 0.243 109 L C 0.251 177.130 176.870 0.017 0.000 1.346 109 L CA 0.446 55.292 54.840 0.010 0.000 1.233 109 L CB -0.483 41.584 42.059 0.013 0.000 1.436 109 L HN 0.653 nan 8.230 nan 0.000 0.416 110 S N -1.856 113.849 115.700 0.009 0.000 3.113 110 S HA 0.014 4.484 4.470 -0.000 0.000 0.265 110 S C 1.293 175.903 174.600 0.017 0.000 1.079 110 S CA -0.441 57.773 58.200 0.023 0.000 0.892 110 S CB 0.627 63.825 63.200 -0.002 0.000 0.880 110 S HN 0.397 nan 8.310 nan 0.000 0.444 111 E N 1.416 121.572 120.200 -0.073 0.000 2.001 111 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 111 E C 0.975 177.585 176.600 0.017 0.000 1.002 111 E CA 1.207 57.512 56.400 -0.158 0.000 0.819 111 E CB -0.062 29.532 29.700 -0.177 0.000 0.769 111 E HN 0.396 nan 8.360 nan 0.000 0.454 112 L N 0.363 121.598 121.223 0.020 0.000 2.769 112 L HA 0.045 4.385 4.340 -0.000 0.000 0.240 112 L C 1.065 177.962 176.870 0.045 0.000 1.163 112 L CA -0.352 54.519 54.840 0.052 0.000 0.962 112 L CB 0.827 42.907 42.059 0.034 0.000 1.258 112 L HN 0.093 nan 8.230 nan 0.000 0.513 113 V N 0.642 120.580 119.914 0.040 0.000 0.675 113 V HA -0.581 3.539 4.120 -0.000 0.000 0.092 113 V C 2.528 178.637 176.094 0.025 0.000 1.032 113 V CA 2.981 65.301 62.300 0.032 0.000 3.151 113 V CB -1.490 30.357 31.823 0.041 0.000 0.330 113 V HN 0.825 nan 8.190 nan 0.000 0.301 114 R N 1.177 121.693 120.500 0.026 0.000 2.234 114 R HA -0.407 3.933 4.340 -0.000 0.000 0.262 114 R C 1.992 178.304 176.300 0.020 0.000 1.150 114 R CA 3.089 59.202 56.100 0.021 0.000 0.981 114 R CB -0.934 29.379 30.300 0.021 0.000 0.899 114 R HN 0.789 nan 8.270 nan 0.000 0.458 115 Q N 1.596 121.409 119.800 0.022 0.000 2.032 115 Q HA -0.282 4.058 4.340 -0.000 0.000 0.217 115 Q C -0.477 175.535 176.000 0.020 0.000 1.058 115 Q CA 2.661 58.476 55.803 0.021 0.000 0.911 115 Q CB -0.127 28.622 28.738 0.020 0.000 1.045 115 Q HN 0.813 nan 8.270 nan 0.000 0.429 116 D N -3.641 116.770 120.400 0.019 0.000 2.540 116 D HA 0.038 4.678 4.640 -0.000 0.000 0.201 116 D C -0.829 175.480 176.300 0.016 0.000 0.980 116 D CA -0.382 53.628 54.000 0.017 0.000 0.896 116 D CB 0.148 40.958 40.800 0.017 0.000 3.727 116 D HN 0.367 nan 8.370 nan 0.000 0.466 117 R N 1.268 121.775 120.500 0.013 0.000 2.636 117 R HA 0.216 4.556 4.340 -0.000 0.000 0.259 117 R C 0.298 176.604 176.300 0.010 0.000 0.970 117 R CA -0.161 55.947 56.100 0.013 0.000 1.107 117 R CB -0.140 30.168 30.300 0.014 0.000 1.687 117 R HN 0.560 nan 8.270 nan 0.000 0.527 118 L N 3.907 125.135 121.223 0.008 0.000 4.675 118 L HA -0.201 4.139 4.340 -0.000 0.000 0.582 118 L C 0.048 176.919 176.870 0.000 0.000 0.971 118 L CA 0.819 55.661 54.840 0.004 0.000 0.471 118 L CB -0.536 41.526 42.059 0.004 0.000 0.347 118 L HN 0.005 nan 8.230 nan 0.000 1.167 119 I N 4.199 124.766 120.570 -0.005 0.000 2.440 119 I HA 0.550 4.720 4.170 -0.000 0.000 0.294 119 I C 0.856 176.958 176.117 -0.024 0.000 0.995 119 I CA -0.192 61.102 61.300 -0.010 0.000 1.306 119 I CB 1.479 39.474 38.000 -0.009 0.000 1.407 119 I HN 0.545 nan 8.210 nan 0.000 0.501 120 V N 5.174 125.069 119.914 -0.033 0.000 6.889 120 V HA 0.435 4.555 4.120 -0.000 0.000 0.264 120 V C -0.441 175.598 176.094 -0.091 0.000 1.608 120 V CA -0.461 61.800 62.300 -0.065 0.000 0.757 120 V CB 1.450 33.239 31.823 -0.057 0.000 1.805 120 V HN 0.353 nan 8.190 nan 0.000 0.352 121 V N 0.928 120.768 119.914 -0.123 0.000 2.791 121 V HA 0.301 4.421 4.120 -0.000 0.000 0.258 121 V C 0.375 176.433 176.094 -0.061 0.000 0.875 121 V CA -0.281 61.935 62.300 -0.140 0.000 0.922 121 V CB 0.220 31.876 31.823 -0.277 0.000 1.034 121 V HN 0.758 nan 8.190 nan 0.000 0.492 122 E N 1.490 121.692 120.200 0.003 0.000 3.678 122 E HA -0.287 4.063 4.350 -0.000 0.000 0.453 122 E C 0.508 177.195 176.600 0.144 0.000 1.637 122 E CA 1.710 58.137 56.400 0.046 0.000 1.607 122 E CB 0.092 29.794 29.700 0.004 0.000 1.315 122 E HN 0.573 nan 8.360 nan 0.000 0.372 123 K N 1.092 121.519 120.400 0.044 0.000 2.262 123 K HA 0.245 4.565 4.320 -0.000 0.000 0.282 123 K C -0.448 176.223 176.600 0.117 0.000 1.066 123 K CA -0.225 56.053 56.287 -0.015 0.000 0.901 123 K CB 0.388 32.734 32.500 -0.257 0.000 1.089 123 K HN 0.180 nan 8.250 nan 0.000 0.476 124 F N -0.572 119.320 119.950 -0.097 0.000 3.342 124 F HA 0.512 5.039 4.527 -0.000 0.000 0.323 124 F C 1.309 177.075 175.800 -0.057 0.000 1.398 124 F CA -0.988 56.971 58.000 -0.068 0.000 1.025 124 F CB -0.038 38.932 39.000 -0.051 0.000 1.638 124 F HN 0.434 nan 8.300 nan 0.000 0.473 125 S N -0.800 114.887 115.700 -0.022 0.000 4.024 125 S HA -0.235 4.235 4.470 -0.000 0.000 0.420 125 S C -0.215 174.354 174.600 -0.052 0.000 1.771 125 S CA 1.637 59.784 58.200 -0.090 0.000 4.062 125 S CB -1.512 61.500 63.200 -0.313 0.000 0.800 125 S HN 1.056 nan 8.310 nan 0.000 0.459 126 V N 2.249 122.102 119.914 -0.103 0.000 3.040 126 V HA 0.526 4.646 4.120 -0.000 0.000 0.312 126 V C 0.049 176.102 176.094 -0.069 0.000 1.115 126 V CA -0.022 62.240 62.300 -0.063 0.000 0.998 126 V CB 2.064 33.851 31.823 -0.059 0.000 1.042 126 V HN 0.657 nan 8.190 nan 0.000 0.433 127 E N 3.200 123.373 120.200 -0.045 0.000 2.474 127 E HA 0.394 4.744 4.350 -0.000 0.000 0.195 127 E C 0.454 177.032 176.600 -0.037 0.000 1.039 127 E CA 0.107 56.480 56.400 -0.045 0.000 0.881 127 E CB 0.682 30.365 29.700 -0.029 0.000 0.970 127 E HN 0.631 nan 8.360 nan 0.000 0.486 128 A N 3.838 126.636 122.820 -0.037 0.000 2.347 128 A HA 0.249 4.569 4.320 -0.000 0.000 0.287 128 A C -2.099 175.467 177.584 -0.030 0.000 1.199 128 A CA -1.532 50.489 52.037 -0.028 0.000 0.851 128 A CB -0.127 18.858 19.000 -0.025 0.000 1.118 128 A HN 0.043 nan 8.150 nan 0.000 0.525 129 P HA 0.214 nan 4.420 nan 0.000 0.268 129 P C -0.558 176.736 177.300 -0.010 0.000 1.282 129 P CA 0.415 63.510 63.100 -0.009 0.000 0.880 129 P CB 0.228 31.930 31.700 0.004 0.000 0.971 130 K N 1.702 122.092 120.400 -0.016 0.000 2.617 130 K HA 0.405 4.725 4.320 -0.000 0.000 0.293 130 K C -0.888 175.702 176.600 -0.018 0.000 1.034 130 K CA -0.659 55.620 56.287 -0.013 0.000 0.884 130 K CB 1.401 33.890 32.500 -0.017 0.000 1.541 130 K HN 0.248 nan 8.250 nan 0.000 0.409 131 T N 0.980 115.525 114.554 -0.016 0.000 2.743 131 T HA 0.438 4.788 4.350 -0.000 0.000 0.293 131 T C -0.450 174.231 174.700 -0.032 0.000 0.945 131 T CA -0.829 61.261 62.100 -0.018 0.000 1.030 131 T CB 0.699 69.561 68.868 -0.010 0.000 0.912 131 T HN 0.297 nan 8.240 nan 0.000 0.483 132 K N 2.645 123.018 120.400 -0.045 0.000 2.185 132 K HA 0.349 4.669 4.320 -0.000 0.000 0.240 132 K C 0.443 177.011 176.600 -0.054 0.000 0.983 132 K CA -1.094 55.157 56.287 -0.060 0.000 0.873 132 K CB 1.890 34.332 32.500 -0.096 0.000 1.118 132 K HN 0.529 nan 8.250 nan 0.000 0.441 133 L N 3.840 125.033 121.223 -0.051 0.000 2.949 133 L HA -0.056 4.284 4.340 -0.000 0.000 0.263 133 L C 1.525 178.360 176.870 -0.059 0.000 1.190 133 L CA 0.078 54.893 54.840 -0.042 0.000 1.022 133 L CB -0.635 41.405 42.059 -0.032 0.000 1.313 133 L HN 0.525 nan 8.230 nan 0.000 0.413 134 L N -1.132 120.039 121.223 -0.086 0.000 2.129 134 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 134 L C 1.642 178.467 176.870 -0.074 0.000 1.087 134 L CA 1.341 56.100 54.840 -0.135 0.000 0.757 134 L CB -2.030 39.927 42.059 -0.169 0.000 0.896 134 L HN 0.443 nan 8.230 nan 0.000 0.434 135 A N 0.697 123.495 122.820 -0.037 0.000 3.196 135 A HA 0.097 4.417 4.320 -0.000 0.000 0.275 135 A C 1.318 178.905 177.584 0.005 0.000 2.036 135 A CA 0.412 52.444 52.037 -0.009 0.000 1.503 135 A CB -0.598 18.399 19.000 -0.005 0.000 0.918 135 A HN 0.767 nan 8.150 nan 0.000 0.599 136 Q N -0.741 119.071 119.800 0.021 0.000 2.010 136 Q HA 0.059 4.399 4.340 -0.000 0.000 0.215 136 Q C 1.277 177.320 176.000 0.071 0.000 0.697 136 Q CA -0.364 55.462 55.803 0.038 0.000 0.855 136 Q CB -0.003 28.752 28.738 0.028 0.000 1.235 136 Q HN 0.476 nan 8.270 nan 0.000 0.442 137 K N 1.174 121.651 120.400 0.127 0.000 2.515 137 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 137 K C 1.252 177.909 176.600 0.095 0.000 1.038 137 K CA 0.675 57.066 56.287 0.172 0.000 0.967 137 K CB 0.271 33.005 32.500 0.391 0.000 0.780 137 K HN 0.221 nan 8.250 nan 0.000 0.483 138 L N -0.116 121.149 121.223 0.071 0.000 3.039 138 L HA 0.061 4.401 4.340 -0.000 0.000 0.269 138 L C 1.774 178.663 176.870 0.031 0.000 1.169 138 L CA 0.048 54.913 54.840 0.042 0.000 0.986 138 L CB 0.140 42.220 42.059 0.035 0.000 1.377 138 L HN 0.032 nan 8.230 nan 0.000 0.575 139 K N -0.844 119.576 120.400 0.033 0.000 2.189 139 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 139 K C 0.361 176.974 176.600 0.022 0.000 1.046 139 K CA 1.831 58.133 56.287 0.025 0.000 0.928 139 K CB -0.407 32.107 32.500 0.024 0.000 0.720 139 K HN 0.076 nan 8.250 nan 0.000 0.458 140 D N 0.314 120.728 120.400 0.023 0.000 2.801 140 D HA -0.005 4.635 4.640 -0.000 0.000 0.249 140 D C 0.654 176.964 176.300 0.016 0.000 1.273 140 D CA 0.685 54.695 54.000 0.018 0.000 0.953 140 D CB 0.143 40.952 40.800 0.016 0.000 1.134 140 D HN 0.503 nan 8.370 nan 0.000 0.449 141 M N -1.500 118.110 119.600 0.016 0.000 1.361 141 M HA 0.112 4.592 4.480 -0.000 0.000 0.169 141 M C -1.290 175.020 176.300 0.017 0.000 1.136 141 M CA 0.219 55.529 55.300 0.016 0.000 0.595 141 M CB 0.449 33.059 32.600 0.015 0.000 1.679 141 M HN -0.077 nan 8.290 nan 0.000 0.645 142 A N 1.811 124.642 122.820 0.018 0.000 2.330 142 A HA 0.467 4.787 4.320 -0.000 0.000 0.303 142 A C -0.674 176.921 177.584 0.019 0.000 1.150 142 A CA -0.602 51.447 52.037 0.020 0.000 0.921 142 A CB -0.034 18.980 19.000 0.023 0.000 1.462 142 A HN 0.364 nan 8.150 nan 0.000 0.388 143 L N 0.263 121.497 121.223 0.017 0.000 2.591 143 L HA 0.271 4.611 4.340 -0.000 0.000 0.228 143 L C 0.772 177.654 176.870 0.021 0.000 1.133 143 L CA 1.006 55.853 54.840 0.012 0.000 0.880 143 L CB -1.584 40.481 42.059 0.010 0.000 1.033 143 L HN 0.809 nan 8.230 nan 0.000 0.450 144 E N -1.080 119.137 120.200 0.028 0.000 3.085 144 E HA 0.084 4.434 4.350 -0.000 0.000 0.179 144 E C 0.014 176.635 176.600 0.036 0.000 0.951 144 E CA -0.033 56.388 56.400 0.036 0.000 1.326 144 E CB 0.616 30.336 29.700 0.033 0.000 1.043 144 E HN 0.063 nan 8.360 nan 0.000 0.457 145 D N 0.326 120.747 120.400 0.036 0.000 2.469 145 D HA 0.145 4.785 4.640 -0.000 0.000 0.213 145 D C -0.459 175.869 176.300 0.046 0.000 1.135 145 D CA 0.334 54.355 54.000 0.036 0.000 0.834 145 D CB 1.848 42.665 40.800 0.029 0.000 1.009 145 D HN -0.082 nan 8.370 nan 0.000 0.507 146 V N 1.649 121.600 119.914 0.061 0.000 4.902 146 V HA -0.012 4.108 4.120 -0.000 0.000 0.257 146 V C 0.704 176.878 176.094 0.134 0.000 0.964 146 V CA -0.274 62.084 62.300 0.096 0.000 1.428 146 V CB 0.548 32.430 31.823 0.099 0.000 0.523 146 V HN 0.118 nan 8.190 nan 0.000 0.462 147 L N 2.375 123.665 121.223 0.111 0.000 3.461 147 L HA -0.260 4.080 4.340 -0.000 0.000 0.094 147 L C 0.696 177.534 176.870 -0.053 0.000 4.424 147 L CA 1.462 56.367 54.840 0.109 0.000 0.523 147 L CB -1.419 40.844 42.059 0.340 0.000 3.542 147 L HN 1.450 nan 8.230 nan 0.000 0.792 148 I N -0.812 119.655 120.570 -0.172 0.000 8.673 148 I HA -0.157 4.013 4.170 -0.000 0.000 0.126 148 I C 0.149 175.911 176.117 -0.592 0.000 1.860 148 I CA 0.556 61.665 61.300 -0.317 0.000 2.038 148 I CB -0.281 37.646 38.000 -0.122 0.000 3.874 148 I HN 0.387 nan 8.210 nan 0.000 0.169 149 I N 4.349 124.529 120.570 -0.651 0.000 2.978 149 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 149 I C 1.526 177.496 176.117 -0.245 0.000 1.218 149 I CA 0.917 61.877 61.300 -0.567 0.000 1.393 149 I CB -1.022 36.829 38.000 -0.248 0.000 1.394 149 I HN 0.669 nan 8.210 nan 0.000 0.541 150 T N 2.692 117.097 114.554 -0.247 0.000 3.418 150 T HA 0.547 4.897 4.350 -0.000 0.000 0.239 150 T C 0.967 175.481 174.700 -0.309 0.000 0.905 150 T CA -0.065 61.977 62.100 -0.097 0.000 0.929 150 T CB -0.304 68.495 68.868 -0.114 0.000 1.121 150 T HN 0.864 nan 8.240 nan 0.000 0.608 151 G N 1.228 109.984 108.800 -0.074 0.000 2.542 151 G HA2 0.482 4.442 3.960 -0.000 0.000 0.208 151 G HA3 0.482 4.442 3.960 -0.000 0.000 0.208 151 G C 0.184 175.216 174.900 0.221 0.000 1.976 151 G CA 0.145 45.201 45.100 -0.075 0.000 0.722 151 G HN 0.474 nan 8.290 nan 0.000 0.798 152 E N -0.395 119.897 120.200 0.153 0.000 3.440 152 E HA -0.285 4.065 4.350 -0.000 0.000 0.328 152 E C -0.469 176.236 176.600 0.174 0.000 1.514 152 E CA 1.111 57.605 56.400 0.156 0.000 1.926 152 E CB -1.092 28.697 29.700 0.149 0.000 1.874 152 E HN 0.786 nan 8.360 nan 0.000 0.471 153 L N 2.208 123.528 121.223 0.162 0.000 3.206 153 L HA 0.102 4.442 4.340 -0.000 0.000 0.260 153 L C -0.545 176.379 176.870 0.089 0.000 0.959 153 L CA 0.464 55.398 54.840 0.158 0.000 1.061 153 L CB 1.496 43.630 42.059 0.124 0.000 1.760 153 L HN 0.925 nan 8.230 nan 0.000 0.495 154 D N 2.071 122.520 120.400 0.080 0.000 2.559 154 D HA 0.056 4.696 4.640 -0.000 0.000 0.296 154 D C -0.351 175.975 176.300 0.043 0.000 1.118 154 D CA 0.377 54.394 54.000 0.029 0.000 0.967 154 D CB 1.003 41.782 40.800 -0.036 0.000 1.607 154 D HN 0.617 nan 8.370 nan 0.000 0.493 155 E N 0.398 120.643 120.200 0.075 0.000 3.047 155 E HA -0.103 4.247 4.350 -0.000 0.000 0.202 155 E C -0.694 175.934 176.600 0.047 0.000 1.286 155 E CA 0.414 56.861 56.400 0.079 0.000 0.784 155 E CB -1.310 28.426 29.700 0.060 0.000 1.125 155 E HN 0.372 nan 8.360 nan 0.000 0.417 156 N N 0.402 119.128 118.700 0.044 0.000 3.313 156 N HA 0.165 4.905 4.740 -0.000 0.000 0.257 156 N C -0.892 174.634 175.510 0.027 0.000 1.427 156 N CA 0.032 53.092 53.050 0.016 0.000 0.967 156 N CB -0.145 38.329 38.487 -0.022 0.000 3.255 156 N HN 0.171 nan 8.380 nan 0.000 0.507 157 L N 0.718 121.926 121.223 -0.026 0.000 2.544 157 L HA 0.423 4.763 4.340 -0.000 0.000 0.240 157 L C -0.129 176.745 176.870 0.007 0.000 1.421 157 L CA 0.177 55.009 54.840 -0.014 0.000 1.206 157 L CB -1.179 40.847 42.059 -0.055 0.000 1.463 157 L HN 0.277 nan 8.230 nan 0.000 0.437 158 F N 0.863 120.810 119.950 -0.006 0.000 2.916 158 F HA 0.273 4.800 4.527 -0.000 0.000 0.294 158 F C 1.019 176.815 175.800 -0.007 0.000 1.189 158 F CA -0.536 57.460 58.000 -0.007 0.000 1.369 158 F CB 0.693 39.693 39.000 0.000 0.000 0.961 158 F HN 0.381 nan 8.300 nan 0.000 0.508 159 L N 0.609 121.950 121.223 0.197 0.000 2.611 159 L HA 0.207 4.547 4.340 -0.000 0.000 0.229 159 L C 1.625 178.555 176.870 0.100 0.000 1.137 159 L CA 0.442 55.349 54.840 0.112 0.000 0.901 159 L CB -0.837 41.259 42.059 0.063 0.000 1.098 159 L HN 0.178 nan 8.230 nan 0.000 0.456 160 A N 0.299 123.212 122.820 0.155 0.000 3.019 160 A HA 0.522 4.842 4.320 -0.000 0.000 0.262 160 A C 1.112 178.784 177.584 0.146 0.000 1.509 160 A CA 0.482 52.591 52.037 0.120 0.000 1.159 160 A CB -0.468 18.593 19.000 0.102 0.000 1.042 160 A HN 0.246 nan 8.150 nan 0.000 0.641 161 A N 0.110 122.982 122.820 0.088 0.000 2.806 161 A HA 0.607 4.927 4.320 -0.000 0.000 0.266 161 A C 0.142 177.726 177.584 0.000 0.000 0.926 161 A CA -0.398 51.646 52.037 0.011 0.000 1.068 161 A CB 0.264 19.225 19.000 -0.066 0.000 1.189 161 A HN 0.176 nan 8.150 nan 0.000 0.481 162 R N 1.192 121.701 120.500 0.016 0.000 2.850 162 R HA 0.349 4.689 4.340 -0.000 0.000 0.266 162 R C -2.046 174.264 176.300 0.017 0.000 1.782 162 R CA -0.521 55.587 56.100 0.014 0.000 1.310 162 R CB -0.054 30.253 30.300 0.013 0.000 1.337 162 R HN 0.395 nan 8.270 nan 0.000 0.546 163 N N 3.419 122.136 118.700 0.028 0.000 2.540 163 N HA 0.205 4.945 4.740 -0.000 0.000 0.275 163 N C 0.436 175.994 175.510 0.080 0.000 1.053 163 N CA -0.636 52.438 53.050 0.040 0.000 0.876 163 N CB 1.627 40.138 38.487 0.039 0.000 1.284 163 N HN 0.276 nan 8.380 nan 0.000 0.518 164 L N 0.935 122.220 121.223 0.103 0.000 2.362 164 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 164 L C 1.342 178.322 176.870 0.183 0.000 1.134 164 L CA 1.307 56.225 54.840 0.130 0.000 0.807 164 L CB -0.053 42.085 42.059 0.132 0.000 0.927 164 L HN 0.678 nan 8.230 nan 0.000 0.447 165 H N -0.472 118.611 119.070 0.021 0.000 2.266 165 H HA -0.047 4.509 4.556 -0.000 0.000 0.309 165 H C 1.517 176.865 175.328 0.034 0.000 1.054 165 H CA 1.043 57.105 56.048 0.023 0.000 1.328 165 H CB 0.420 30.193 29.762 0.019 0.000 1.407 165 H HN 0.263 nan 8.280 nan 0.000 0.508 166 K N 0.680 121.188 120.400 0.180 0.000 2.890 166 K HA 0.135 4.455 4.320 -0.000 0.000 0.187 166 K C 0.315 176.992 176.600 0.127 0.000 1.103 166 K CA 0.177 56.540 56.287 0.125 0.000 1.284 166 K CB -0.168 32.392 32.500 0.101 0.000 1.754 166 K HN -0.000 nan 8.250 nan 0.000 0.471 167 V N 2.213 122.185 119.914 0.096 0.000 2.385 167 V HA 0.064 4.184 4.120 -0.000 0.000 0.269 167 V C -0.262 175.868 176.094 0.060 0.000 1.043 167 V CA -0.653 61.700 62.300 0.088 0.000 0.906 167 V CB 0.665 32.467 31.823 -0.035 0.000 0.995 167 V HN 0.441 nan 8.190 nan 0.000 0.467 168 D N 4.657 125.110 120.400 0.088 0.000 1.865 168 D HA 0.082 4.722 4.640 -0.000 0.000 0.279 168 D C 1.100 177.380 176.300 -0.033 0.000 1.015 168 D CA 1.314 55.338 54.000 0.039 0.000 0.925 168 D CB 0.002 40.833 40.800 0.051 0.000 1.252 168 D HN 0.564 nan 8.370 nan 0.000 0.480 169 V N -2.239 117.645 119.914 -0.050 0.000 5.893 169 V HA 0.101 4.221 4.120 -0.000 0.000 0.099 169 V C -0.931 175.070 176.094 -0.156 0.000 1.101 169 V CA 0.172 62.350 62.300 -0.203 0.000 0.792 169 V CB -0.598 31.033 31.823 -0.320 0.000 1.048 169 V HN 0.370 nan 8.190 nan 0.000 0.700 170 R N 2.990 123.433 120.500 -0.096 0.000 3.211 170 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 170 R C -0.355 175.907 176.300 -0.062 0.000 0.915 170 R CA 0.985 57.059 56.100 -0.043 0.000 0.621 170 R CB -1.983 28.334 30.300 0.028 0.000 1.008 170 R HN 0.920 nan 8.270 nan 0.000 0.471 171 D N -0.649 119.653 120.400 -0.164 0.000 2.357 171 D HA 0.341 4.981 4.640 -0.000 0.000 0.242 171 D C 0.776 177.076 176.300 -0.001 0.000 1.153 171 D CA 0.213 54.141 54.000 -0.121 0.000 0.918 171 D CB 1.432 42.056 40.800 -0.292 0.000 1.181 171 D HN 0.184 nan 8.370 nan 0.000 0.435 172 A N 0.340 123.194 122.820 0.056 0.000 1.782 172 A HA 0.119 4.439 4.320 -0.000 0.000 0.177 172 A C 1.245 178.874 177.584 0.075 0.000 2.025 172 A CA 0.878 52.954 52.037 0.065 0.000 1.604 172 A CB -0.241 18.793 19.000 0.057 0.000 1.619 172 A HN 0.750 nan 8.150 nan 0.000 0.290 173 T N -0.856 113.746 114.554 0.080 0.000 10.012 173 T HA -0.215 4.135 4.350 -0.000 0.000 0.364 173 T C 1.035 175.778 174.700 0.072 0.000 1.801 173 T CA 2.320 64.463 62.100 0.072 0.000 2.812 173 T CB -1.789 67.118 68.868 0.064 0.000 2.543 173 T HN 2.060 nan 8.240 nan 0.000 1.030 174 G N 2.701 111.544 108.800 0.072 0.000 2.661 174 G HA2 0.418 4.378 3.960 -0.000 0.000 0.292 174 G HA3 0.418 4.378 3.960 -0.000 0.000 0.292 174 G C 0.642 175.597 174.900 0.092 0.000 0.781 174 G CA -0.328 44.822 45.100 0.083 0.000 1.860 174 G HN 0.620 nan 8.290 nan 0.000 0.512 175 I N 1.159 121.789 120.570 0.100 0.000 3.665 175 I HA 0.006 4.176 4.170 -0.000 0.000 0.224 175 I C 0.223 176.392 176.117 0.087 0.000 1.375 175 I CA 0.776 62.129 61.300 0.088 0.000 1.087 175 I CB 0.561 38.614 38.000 0.088 0.000 1.499 175 I HN 0.370 nan 8.210 nan 0.000 0.808 176 D N 0.770 121.184 120.400 0.024 0.000 2.301 176 D HA 0.222 4.862 4.640 -0.000 0.000 0.203 176 D C -1.981 174.209 176.300 -0.183 0.000 1.300 176 D CA -0.770 53.193 54.000 -0.061 0.000 0.899 176 D CB 1.381 42.142 40.800 -0.065 0.000 1.597 176 D HN -0.024 nan 8.370 nan 0.000 0.538 177 P HA -0.277 nan 4.420 nan 0.000 0.216 177 P C 1.586 178.727 177.300 -0.264 0.000 1.151 177 P CA 2.443 65.378 63.100 -0.275 0.000 0.953 177 P CB -0.000 31.501 31.700 -0.331 0.000 0.789 178 V N -0.866 118.815 119.914 -0.389 0.000 2.227 178 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 178 V C 2.211 178.154 176.094 -0.251 0.000 1.046 178 V CA 3.342 65.452 62.300 -0.316 0.000 1.015 178 V CB -2.467 29.120 31.823 -0.392 0.000 0.648 178 V HN 0.248 nan 8.190 nan 0.000 0.460 179 S N 0.654 116.205 115.700 -0.247 0.000 2.461 179 S HA -0.156 4.314 4.470 -0.000 0.000 0.246 179 S C 1.814 176.414 174.600 -0.000 0.000 1.007 179 S CA 1.925 60.014 58.200 -0.185 0.000 0.976 179 S CB -0.885 62.297 63.200 -0.029 0.000 0.763 179 S HN 0.527 nan 8.310 nan 0.000 0.508 180 L N 0.997 122.206 121.223 -0.022 0.000 1.925 180 L HA 0.100 4.440 4.340 -0.000 0.000 0.214 180 L C 2.247 179.130 176.870 0.021 0.000 1.091 180 L CA 1.559 56.420 54.840 0.035 0.000 0.768 180 L CB -0.551 41.495 42.059 -0.023 0.000 0.887 180 L HN 0.316 nan 8.230 nan 0.000 0.433 181 I N 0.325 120.866 120.570 -0.049 0.000 3.528 181 I HA -0.129 4.041 4.170 -0.000 0.000 0.298 181 I C 1.854 177.918 176.117 -0.088 0.000 1.281 181 I CA 0.253 61.520 61.300 -0.055 0.000 1.269 181 I CB -0.344 37.610 38.000 -0.076 0.000 1.013 181 I HN 0.284 nan 8.210 nan 0.000 0.512 182 A N 0.086 122.814 122.820 -0.154 0.000 2.115 182 A HA 0.217 4.537 4.320 -0.000 0.000 0.211 182 A C 0.738 178.114 177.584 -0.348 0.000 1.169 182 A CA 0.192 52.062 52.037 -0.278 0.000 0.787 182 A CB 0.098 18.855 19.000 -0.404 0.000 0.858 182 A HN 0.185 nan 8.150 nan 0.000 0.474 183 F N 0.158 120.089 119.950 -0.033 0.000 2.403 183 F HA 0.393 4.920 4.527 -0.000 0.000 0.326 183 F C 1.378 177.167 175.800 -0.019 0.000 1.099 183 F CA -0.426 57.562 58.000 -0.020 0.000 1.036 183 F CB 0.781 39.772 39.000 -0.014 0.000 1.336 183 F HN 0.235 nan 8.300 nan 0.000 0.497 184 D N -1.278 119.256 120.400 0.223 0.000 2.473 184 D HA 0.070 4.710 4.640 -0.000 0.000 0.230 184 D C 0.015 176.366 176.300 0.086 0.000 1.097 184 D CA 0.324 54.390 54.000 0.110 0.000 0.861 184 D CB 0.080 40.924 40.800 0.074 0.000 1.114 184 D HN 0.014 nan 8.370 nan 0.000 0.500 185 K N 0.679 121.130 120.400 0.084 0.000 2.464 185 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 185 K C -0.983 175.601 176.600 -0.028 0.000 1.000 185 K CA -0.727 55.572 56.287 0.021 0.000 0.951 185 K CB 1.598 34.099 32.500 0.001 0.000 1.183 185 K HN -0.116 nan 8.250 nan 0.000 0.445 186 V N 4.120 124.032 119.914 -0.002 0.000 2.468 186 V HA 0.117 4.237 4.120 -0.000 0.000 0.256 186 V C -0.244 175.849 176.094 -0.002 0.000 0.998 186 V CA -1.089 61.200 62.300 -0.018 0.000 1.114 186 V CB 0.767 32.612 31.823 0.038 0.000 1.378 186 V HN 0.466 nan 8.190 nan 0.000 0.573 187 V N 1.072 120.982 119.914 -0.005 0.000 2.529 187 V HA 0.257 4.377 4.120 -0.000 0.000 0.292 187 V C 1.075 177.177 176.094 0.015 0.000 1.028 187 V CA 0.345 62.650 62.300 0.008 0.000 1.074 187 V CB 1.289 33.118 31.823 0.011 0.000 0.958 187 V HN 0.552 nan 8.190 nan 0.000 0.481 188 M N 4.306 123.918 119.600 0.020 0.000 2.369 188 M HA 0.167 4.647 4.480 -0.000 0.000 0.254 188 M C 1.463 177.781 176.300 0.029 0.000 1.136 188 M CA 2.087 57.404 55.300 0.029 0.000 1.190 188 M CB -0.946 31.672 32.600 0.030 0.000 1.289 188 M HN 1.085 nan 8.290 nan 0.000 0.468 189 T N 0.971 115.536 114.554 0.019 0.000 3.580 189 T HA -0.200 4.150 4.350 -0.000 0.000 0.376 189 T C 0.731 175.441 174.700 0.015 0.000 0.765 189 T CA 0.546 62.652 62.100 0.010 0.000 1.870 189 T CB -2.305 66.563 68.868 -0.001 0.000 1.788 189 T HN 0.615 nan 8.240 nan 0.000 0.692 190 A N 0.231 123.066 122.820 0.025 0.000 2.236 190 A HA 0.247 4.567 4.320 -0.000 0.000 0.214 190 A C 1.368 178.962 177.584 0.017 0.000 1.287 190 A CA 0.771 52.825 52.037 0.028 0.000 0.909 190 A CB -0.266 18.758 19.000 0.040 0.000 0.839 190 A HN 0.702 nan 8.150 nan 0.000 0.486 191 D N -1.710 118.695 120.400 0.009 0.000 4.493 191 D HA -0.326 4.314 4.640 -0.000 0.000 0.184 191 D C 1.426 177.728 176.300 0.005 0.000 0.799 191 D CA 2.599 56.599 54.000 0.001 0.000 1.795 191 D CB -1.690 39.108 40.800 -0.003 0.000 1.062 191 D HN 0.746 nan 8.370 nan 0.000 0.445 192 A N 0.358 123.183 122.820 0.008 0.000 2.014 192 A HA 0.274 4.594 4.320 -0.000 0.000 0.210 192 A C 2.054 179.647 177.584 0.015 0.000 1.188 192 A CA 1.503 53.545 52.037 0.010 0.000 0.731 192 A CB 0.019 19.024 19.000 0.008 0.000 0.858 192 A HN 0.454 nan 8.150 nan 0.000 0.464 193 V N 0.143 120.069 119.914 0.020 0.000 3.241 193 V HA -0.052 4.068 4.120 -0.000 0.000 0.269 193 V C 1.357 177.467 176.094 0.027 0.000 1.151 193 V CA 1.639 63.954 62.300 0.025 0.000 1.158 193 V CB -0.919 30.922 31.823 0.031 0.000 0.764 193 V HN 0.438 nan 8.190 nan 0.000 0.508 194 K N 1.288 121.702 120.400 0.023 0.000 2.773 194 K HA 0.058 4.378 4.320 -0.000 0.000 0.222 194 K C 0.747 177.361 176.600 0.023 0.000 0.985 194 K CA 0.156 56.457 56.287 0.023 0.000 1.126 194 K CB -0.467 32.044 32.500 0.018 0.000 0.919 194 K HN 0.651 nan 8.250 nan 0.000 0.487 195 Q N -0.129 119.685 119.800 0.024 0.000 2.361 195 Q HA -0.051 4.289 4.340 -0.000 0.000 0.276 195 Q C 1.258 177.275 176.000 0.028 0.000 1.022 195 Q CA -0.174 55.643 55.803 0.023 0.000 0.898 195 Q CB 1.040 29.792 28.738 0.023 0.000 1.246 195 Q HN -0.004 nan 8.270 nan 0.000 0.410 196 V N 2.500 122.430 119.914 0.027 0.000 2.285 196 V HA -0.360 3.760 4.120 -0.000 0.000 0.260 196 V C 1.953 178.070 176.094 0.038 0.000 1.089 196 V CA 2.234 64.553 62.300 0.031 0.000 1.082 196 V CB -0.381 31.461 31.823 0.031 0.000 0.681 196 V HN 0.764 nan 8.190 nan 0.000 0.452 197 E N -1.914 118.308 120.200 0.036 0.000 2.052 197 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 197 E C 1.913 178.538 176.600 0.042 0.000 0.958 197 E CA 1.295 57.719 56.400 0.041 0.000 0.835 197 E CB 0.648 30.369 29.700 0.037 0.000 0.811 197 E HN 0.732 nan 8.360 nan 0.000 0.462 198 E N -2.735 117.487 120.200 0.036 0.000 3.040 198 E HA 0.149 4.499 4.350 -0.000 0.000 0.286 198 E C 0.207 176.825 176.600 0.031 0.000 1.136 198 E CA 0.379 56.802 56.400 0.037 0.000 2.027 198 E CB 0.504 30.231 29.700 0.045 0.000 2.092 198 E HN 0.018 nan 8.360 nan 0.000 1.029 199 M N -0.730 118.887 119.600 0.028 0.000 1.457 199 M HA 0.279 4.759 4.480 -0.000 0.000 0.568 199 M C -1.815 174.498 176.300 0.021 0.000 2.223 199 M CA -0.162 55.153 55.300 0.024 0.000 0.525 199 M CB 0.410 33.024 32.600 0.024 0.000 4.343 199 M HN 0.037 nan 8.290 nan 0.000 0.435 200 L N 1.760 122.996 121.223 0.021 0.000 2.352 200 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 200 L C -0.361 176.520 176.870 0.019 0.000 1.109 200 L CA -0.328 54.522 54.840 0.018 0.000 0.952 200 L CB 0.069 42.138 42.059 0.017 0.000 1.314 200 L HN 0.575 nan 8.230 nan 0.000 0.427 201 A N 0.000 122.830 122.820 0.017 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.047 52.037 0.016 0.000 0.836 201 A CB 0.000 19.010 19.000 0.017 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486