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 3b4v_1_G DATA FIRST_RESID 9 DATA SEQUENCE GGVcWLQQGQ EATcSLVLQT DVTRAEccAS GNIDTAWSNL THPGNKINLL DATA SEQUENCE GFLGLVHcLP cKDScDGVEc GPGKAcRMXX XXPRcEcAPD cSGLPARLQV DATA SEQUENCE cGSDGATYRD EcELRAARcR GHPDLSVMYR GRcRKScEHV VcPRPQScVV DATA SEQUENCE DQTGSAHcVV cRAAPcPVPS SPGQELcGNN NVTYISScHM RQATcFLGRS DATA SEQUENCE IGVRHAGScA 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 4.023 3.960 0.105 0.000 0.244 9 G C 0.000 175.001 174.900 0.168 0.000 0.946 9 G CA 0.000 45.203 45.100 0.171 0.000 0.502 10 G N -0.475 108.518 108.800 0.320 0.000 2.546 10 G HA2 0.629 4.652 3.960 0.105 0.000 0.239 10 G HA3 0.629 4.652 3.960 0.105 0.000 0.239 10 G C -0.532 174.311 174.900 -0.094 0.000 1.476 10 G CA -0.281 44.792 45.100 -0.046 0.000 1.064 10 G HN 1.198 nan 8.290 nan 0.000 0.561 11 V N -0.938 118.743 119.914 -0.388 0.000 2.656 11 V HA 0.434 4.616 4.120 0.105 0.000 0.307 11 V C -0.567 175.364 176.094 -0.271 0.000 1.051 11 V CA -0.891 61.234 62.300 -0.292 0.000 0.893 11 V CB 1.407 33.059 31.823 -0.286 0.000 0.999 11 V HN 0.793 nan 8.190 nan 0.000 0.426 12 c N 5.677 124.164 118.600 -0.188 0.000 2.281 12 c HA 0.769 5.402 4.570 0.105 0.000 0.325 12 c C -0.742 173.253 174.090 -0.159 0.000 1.282 12 c CA -0.646 55.703 56.329 0.032 0.000 1.640 12 c CB -0.612 41.985 42.510 0.146 0.000 2.288 12 c HN 0.865 nan 8.230 nan 0.000 0.507 13 W N 4.127 125.449 121.300 0.036 0.000 2.671 13 W HA 0.706 5.453 4.660 0.146 0.000 0.360 13 W C -0.484 176.052 176.519 0.028 0.000 1.128 13 W CA -0.890 56.461 57.345 0.010 0.000 1.184 13 W CB 0.991 30.442 29.460 -0.015 0.000 1.415 13 W HN 0.471 nan 8.180 nan 0.000 0.604 14 L N 1.581 122.982 121.223 0.297 0.000 2.322 14 L HA 0.384 4.787 4.340 0.105 0.000 0.281 14 L C -0.313 176.658 176.870 0.169 0.000 1.014 14 L CA -0.455 54.496 54.840 0.185 0.000 0.815 14 L CB 1.267 43.400 42.059 0.124 0.000 1.247 14 L HN 0.333 nan 8.230 nan 0.000 0.421 15 Q N 3.266 123.134 119.800 0.113 0.000 2.295 15 Q HA 0.136 4.539 4.340 0.105 0.000 0.259 15 Q C -0.283 175.750 176.000 0.055 0.000 0.976 15 Q CA -0.089 55.754 55.803 0.067 0.000 0.923 15 Q CB 1.977 30.742 28.738 0.046 0.000 1.185 15 Q HN 0.639 nan 8.270 nan 0.000 0.410 16 Q N 1.988 121.815 119.800 0.045 0.000 2.252 16 Q HA 0.148 4.551 4.340 0.105 0.000 0.195 16 Q C 0.719 176.735 176.000 0.027 0.000 0.974 16 Q CA 0.897 56.725 55.803 0.043 0.000 0.846 16 Q CB 0.031 28.800 28.738 0.052 0.000 0.943 16 Q HN 0.795 nan 8.270 nan 0.000 0.516 17 G N -0.263 108.547 108.800 0.016 0.000 2.611 17 G HA2 -0.014 4.009 3.960 0.105 0.000 0.273 17 G HA3 -0.014 4.009 3.960 0.105 0.000 0.273 17 G C 0.142 175.046 174.900 0.007 0.000 1.305 17 G CA -0.121 44.984 45.100 0.009 0.000 1.010 17 G HN 0.281 nan 8.290 nan 0.000 0.509 18 Q N -0.808 118.995 119.800 0.005 0.000 2.172 18 Q HA 0.057 4.460 4.340 0.105 0.000 0.200 18 Q C 2.592 178.591 176.000 -0.001 0.000 0.964 18 Q CA 2.177 57.983 55.803 0.004 0.000 0.855 18 Q CB -0.233 28.508 28.738 0.005 0.000 0.918 18 Q HN 0.735 nan 8.270 nan 0.000 0.444 19 E N -0.503 119.692 120.200 -0.008 0.000 2.502 19 E HA 0.448 4.861 4.350 0.105 0.000 0.194 19 E C 0.722 177.307 176.600 -0.024 0.000 1.062 19 E CA 0.649 57.039 56.400 -0.016 0.000 0.867 19 E CB -0.772 28.915 29.700 -0.023 0.000 0.888 19 E HN 0.628 nan 8.360 nan 0.000 0.510 20 A N 0.717 123.527 122.820 -0.017 0.000 2.578 20 A HA -0.093 4.290 4.320 0.105 0.000 0.298 20 A C 0.895 178.451 177.584 -0.048 0.000 1.472 20 A CA 0.850 52.876 52.037 -0.018 0.000 0.734 20 A CB -2.634 16.362 19.000 -0.008 0.000 1.091 20 A HN 1.219 nan 8.150 nan 0.000 0.426 21 T N -1.561 112.958 114.554 -0.057 0.000 2.869 21 T HA 0.479 4.892 4.350 0.105 0.000 0.295 21 T C 0.335 174.970 174.700 -0.108 0.000 0.987 21 T CA -0.149 61.887 62.100 -0.106 0.000 1.109 21 T CB 1.191 70.001 68.868 -0.097 0.000 0.932 21 T HN 0.907 nan 8.240 nan 0.000 0.518 22 c N 4.054 122.516 118.600 -0.229 0.000 2.416 22 c HA 0.420 5.053 4.570 0.105 0.000 0.355 22 c C 1.922 175.882 174.090 -0.216 0.000 1.211 22 c CA -0.259 55.921 56.329 -0.248 0.000 1.699 22 c CB -1.316 40.801 42.510 -0.655 0.000 2.310 22 c HN 1.109 nan 8.230 nan 0.000 0.539 23 S N 1.965 117.720 115.700 0.093 0.000 2.524 23 S HA 0.225 4.758 4.470 0.105 0.000 0.222 23 S C -0.081 174.731 174.600 0.354 0.000 1.040 23 S CA -0.019 58.290 58.200 0.182 0.000 0.915 23 S CB 0.030 63.313 63.200 0.139 0.000 0.831 23 S HN 0.492 nan 8.310 nan 0.000 0.492 24 L N 3.111 124.565 121.223 0.384 0.000 2.316 24 L HA 0.539 4.941 4.340 0.105 0.000 0.280 24 L C -0.859 176.090 176.870 0.132 0.000 1.006 24 L CA -0.566 54.416 54.840 0.237 0.000 0.836 24 L CB 1.736 43.889 42.059 0.157 0.000 1.221 24 L HN 0.041 nan 8.230 nan 0.000 0.418 25 V N 6.102 125.921 119.914 -0.159 0.000 2.479 25 V HA -0.006 4.176 4.120 0.105 0.000 0.281 25 V C 1.028 176.972 176.094 -0.250 0.000 1.031 25 V CA 0.027 62.020 62.300 -0.511 0.000 1.038 25 V CB 1.075 32.521 31.823 -0.628 0.000 0.981 25 V HN 0.671 nan 8.190 nan 0.000 0.478 26 L N 4.448 125.533 121.223 -0.230 0.000 2.185 26 L HA 0.283 4.685 4.340 0.105 0.000 0.198 26 L C 1.210 178.002 176.870 -0.129 0.000 1.079 26 L CA 1.714 56.486 54.840 -0.114 0.000 0.780 26 L CB -0.510 41.524 42.059 -0.042 0.000 0.955 26 L HN 0.840 nan 8.230 nan 0.000 0.462 27 Q N -0.928 118.773 119.800 -0.165 0.000 2.331 27 Q HA 0.626 5.028 4.340 0.105 0.000 0.272 27 Q C -0.309 175.587 176.000 -0.174 0.000 1.062 27 Q CA -0.300 55.428 55.803 -0.125 0.000 0.806 27 Q CB 0.753 29.465 28.738 -0.043 0.000 1.312 27 Q HN 0.357 nan 8.270 nan 0.000 0.431 28 T N -1.880 112.589 114.554 -0.143 0.000 2.912 28 T HA 0.550 4.963 4.350 0.105 0.000 0.280 28 T C 0.209 174.881 174.700 -0.048 0.000 0.989 28 T CA 0.355 62.378 62.100 -0.127 0.000 0.995 28 T CB 1.070 69.864 68.868 -0.122 0.000 1.077 28 T HN 1.082 nan 8.240 nan 0.000 0.531 29 D N -0.749 119.637 120.400 -0.024 0.000 2.689 29 D HA -0.131 4.572 4.640 0.105 0.000 0.237 29 D C -0.234 176.099 176.300 0.055 0.000 1.148 29 D CA 1.108 55.118 54.000 0.017 0.000 0.656 29 D CB -1.415 39.386 40.800 0.001 0.000 1.050 29 D HN 0.857 nan 8.370 nan 0.000 0.426 30 V N -2.596 117.388 119.914 0.115 0.000 2.876 30 V HA 0.796 4.979 4.120 0.105 0.000 0.312 30 V C 0.599 176.883 176.094 0.316 0.000 1.085 30 V CA -0.306 62.090 62.300 0.159 0.000 0.945 30 V CB 1.819 33.719 31.823 0.129 0.000 1.017 30 V HN 0.131 nan 8.190 nan 0.000 0.428 31 T N 1.627 116.276 114.554 0.159 0.000 2.766 31 T HA 0.227 4.639 4.350 0.105 0.000 0.295 31 T C 1.114 175.617 174.700 -0.328 0.000 1.024 31 T CA 0.391 62.506 62.100 0.025 0.000 1.018 31 T CB 0.793 69.617 68.868 -0.074 0.000 1.002 31 T HN 0.919 nan 8.240 nan 0.000 0.532 32 R N 0.923 120.798 120.500 -1.042 0.000 2.115 32 R HA -0.003 4.399 4.340 0.105 0.000 0.230 32 R C 2.398 178.367 176.300 -0.551 0.000 1.111 32 R CA 1.272 56.532 56.100 -1.400 0.000 0.976 32 R CB -0.673 28.695 30.300 -1.553 0.000 0.870 32 R HN 0.747 nan 8.270 nan 0.000 0.445 33 A N 0.747 123.350 122.820 -0.360 0.000 1.898 33 A HA -0.155 4.228 4.320 0.105 0.000 0.216 33 A C 1.838 179.348 177.584 -0.124 0.000 1.181 33 A CA 1.267 53.187 52.037 -0.195 0.000 0.620 33 A CB -0.271 18.642 19.000 -0.145 0.000 0.819 33 A HN 0.389 nan 8.150 nan 0.000 0.442 34 E N -1.087 119.052 120.200 -0.102 0.000 2.047 34 E HA -0.180 4.232 4.350 0.105 0.000 0.191 34 E C 2.092 178.679 176.600 -0.021 0.000 0.987 34 E CA 1.131 57.505 56.400 -0.043 0.000 0.799 34 E CB -0.327 29.365 29.700 -0.014 0.000 0.752 34 E HN 0.671 nan 8.360 nan 0.000 0.449 35 c N 0.247 118.839 118.600 -0.014 0.000 2.422 35 c HA -0.117 4.515 4.570 0.105 0.000 0.279 35 c C 2.297 176.410 174.090 0.038 0.000 1.305 35 c CA 0.668 57.032 56.329 0.058 0.000 1.757 35 c CB -0.798 41.825 42.510 0.189 0.000 1.962 35 c HN 0.515 nan 8.230 nan 0.000 0.499 36 c N 0.652 119.243 118.600 -0.015 0.000 2.974 36 c HA 0.462 5.095 4.570 0.105 0.000 0.282 36 c C 2.528 176.609 174.090 -0.014 0.000 1.292 36 c CA 0.129 56.455 56.329 -0.006 0.000 1.710 36 c CB -1.536 40.958 42.510 -0.027 0.000 2.036 36 c HN 0.729 nan 8.230 nan 0.000 0.629 37 A N 0.423 123.232 122.820 -0.019 0.000 2.067 37 A HA 0.064 4.446 4.320 0.105 0.000 0.217 37 A C 1.482 179.063 177.584 -0.005 0.000 1.156 37 A CA 0.841 52.868 52.037 -0.017 0.000 0.683 37 A CB -0.210 18.777 19.000 -0.021 0.000 0.808 37 A HN 0.468 nan 8.150 nan 0.000 0.455 38 S N -1.029 114.673 115.700 0.004 0.000 2.589 38 S HA 0.367 4.899 4.470 0.105 0.000 0.265 38 S C 1.308 175.915 174.600 0.012 0.000 1.342 38 S CA 0.085 58.291 58.200 0.010 0.000 1.005 38 S CB 1.019 64.229 63.200 0.018 0.000 0.909 38 S HN 0.490 nan 8.310 nan 0.000 0.555 39 G N 2.265 111.073 108.800 0.012 0.000 2.985 39 G HA2 0.020 4.043 3.960 0.105 0.000 0.209 39 G HA3 0.020 4.043 3.960 0.105 0.000 0.209 39 G C 0.554 175.464 174.900 0.018 0.000 1.165 39 G CA -0.366 44.741 45.100 0.012 0.000 0.776 39 G HN 0.736 nan 8.290 nan 0.000 0.541 40 N N 1.025 119.739 118.700 0.023 0.000 2.454 40 N HA 0.027 4.830 4.740 0.105 0.000 0.260 40 N C 1.212 176.743 175.510 0.034 0.000 1.218 40 N CA -0.141 52.926 53.050 0.029 0.000 0.904 40 N CB 0.992 39.500 38.487 0.035 0.000 1.065 40 N HN 0.139 nan 8.380 nan 0.000 0.462 41 I N 2.804 123.394 120.570 0.032 0.000 2.333 41 I HA -0.173 4.059 4.170 0.105 0.000 0.246 41 I C 0.625 176.767 176.117 0.042 0.000 1.106 41 I CA 1.251 62.571 61.300 0.033 0.000 1.411 41 I CB 0.054 38.070 38.000 0.027 0.000 1.082 41 I HN 0.569 nan 8.210 nan 0.000 0.420 42 D N -0.158 120.270 120.400 0.047 0.000 2.460 42 D HA 0.037 4.740 4.640 0.105 0.000 0.229 42 D C 0.613 176.960 176.300 0.077 0.000 1.170 42 D CA -0.137 53.896 54.000 0.055 0.000 0.827 42 D CB -0.486 40.343 40.800 0.048 0.000 0.973 42 D HN 0.032 nan 8.370 nan 0.000 0.496 43 T N -0.340 114.264 114.554 0.083 0.000 2.897 43 T HA 0.609 5.021 4.350 0.105 0.000 0.294 43 T C -0.451 174.336 174.700 0.144 0.000 1.004 43 T CA -0.356 61.812 62.100 0.113 0.000 1.106 43 T CB 0.717 69.643 68.868 0.097 0.000 0.949 43 T HN 0.310 nan 8.240 nan 0.000 0.520 44 A N 3.654 126.599 122.820 0.208 0.000 2.556 44 A HA 0.724 5.107 4.320 0.105 0.000 0.294 44 A C -1.876 175.943 177.584 0.392 0.000 1.091 44 A CA -0.889 51.297 52.037 0.248 0.000 0.704 44 A CB 1.210 20.317 19.000 0.178 0.000 1.300 44 A HN 0.907 nan 8.150 nan 0.000 0.406 45 W N 0.483 121.883 121.300 0.166 0.000 2.864 45 W HA 0.717 5.437 4.660 0.099 0.000 0.343 45 W C -0.235 176.402 176.519 0.197 0.000 1.109 45 W CA -0.069 57.394 57.345 0.196 0.000 1.192 45 W CB 2.236 31.762 29.460 0.110 0.000 1.426 45 W HN 0.792 nan 8.180 nan 0.000 0.529 46 S N 2.796 118.132 115.700 -0.607 0.000 2.540 46 S HA 0.172 4.705 4.470 0.105 0.000 0.275 46 S C 0.161 174.141 174.600 -1.034 0.000 1.123 46 S CA -0.552 57.344 58.200 -0.508 0.000 0.907 46 S CB 1.363 64.508 63.200 -0.092 0.000 1.081 46 S HN 0.602 nan 8.310 nan 0.000 0.476 47 N N 2.380 120.727 118.700 -0.589 0.000 2.270 47 N HA 0.074 4.877 4.740 0.105 0.000 0.181 47 N C 0.569 175.914 175.510 -0.276 0.000 1.016 47 N CA 1.344 54.129 53.050 -0.442 0.000 0.870 47 N CB -0.457 37.963 38.487 -0.112 0.000 0.979 47 N HN 0.663 nan 8.380 nan 0.000 0.431 48 L N -0.107 121.001 121.223 -0.192 0.000 2.307 48 L HA 0.672 5.075 4.340 0.105 0.000 0.282 48 L C 0.447 177.232 176.870 -0.141 0.000 1.051 48 L CA -0.499 54.255 54.840 -0.142 0.000 0.804 48 L CB 0.787 42.802 42.059 -0.073 0.000 1.197 48 L HN 0.077 nan 8.230 nan 0.000 0.431 49 T N 1.188 115.597 114.554 -0.242 0.000 2.885 49 T HA 0.746 5.159 4.350 0.105 0.000 0.285 49 T C -1.009 173.419 174.700 -0.454 0.000 1.019 49 T CA -0.248 61.727 62.100 -0.208 0.000 1.010 49 T CB 0.987 69.776 68.868 -0.131 0.000 1.022 49 T HN 0.858 nan 8.240 nan 0.000 0.466 50 H N 1.163 120.226 119.070 -0.012 0.000 2.768 50 H HA 0.492 5.107 4.556 0.098 0.000 0.371 50 H C -2.334 172.983 175.328 -0.017 0.000 1.151 50 H CA -1.612 54.431 56.048 -0.009 0.000 1.165 50 H CB 1.285 31.047 29.762 -0.001 0.000 1.722 50 H HN 0.366 nan 8.280 nan 0.000 0.543 51 P HA 0.158 nan 4.420 nan 0.000 0.272 51 P C 0.847 178.171 177.300 0.040 0.000 1.223 51 P CA 0.426 63.552 63.100 0.043 0.000 0.784 51 P CB 0.765 32.486 31.700 0.035 0.000 0.923 52 G N 3.318 112.128 108.800 0.017 0.000 2.614 52 G HA2 -0.362 3.660 3.960 0.105 0.000 0.303 52 G HA3 -0.362 3.660 3.960 0.105 0.000 0.303 52 G C 0.808 175.711 174.900 0.006 0.000 1.270 52 G CA 0.718 45.824 45.100 0.011 0.000 0.988 52 G HN 0.751 nan 8.290 nan 0.000 0.551 53 N N 0.832 119.541 118.700 0.015 0.000 2.521 53 N HA 0.049 4.852 4.740 0.105 0.000 0.188 53 N C 1.572 177.082 175.510 0.001 0.000 1.146 53 N CA 1.526 54.585 53.050 0.016 0.000 0.893 53 N CB 0.073 38.594 38.487 0.056 0.000 0.975 53 N HN 0.565 nan 8.380 nan 0.000 0.451 54 K N 0.345 120.751 120.400 0.010 0.000 2.147 54 K HA -0.058 4.325 4.320 0.105 0.000 0.205 54 K C 1.551 178.123 176.600 -0.047 0.000 1.049 54 K CA 0.539 56.819 56.287 -0.013 0.000 0.936 54 K CB -0.309 32.201 32.500 0.016 0.000 0.722 54 K HN 0.283 nan 8.250 nan 0.000 0.446 55 I N 2.407 122.981 120.570 0.007 0.000 2.226 55 I HA -0.293 3.940 4.170 0.105 0.000 0.245 55 I C 1.166 177.242 176.117 -0.067 0.000 1.100 55 I CA 1.532 62.852 61.300 0.034 0.000 1.374 55 I CB -0.331 37.681 38.000 0.020 0.000 1.057 55 I HN 0.141 nan 8.210 nan 0.000 0.413 56 N N 0.331 118.905 118.700 -0.211 0.000 2.061 56 N HA -0.244 4.559 4.740 0.105 0.000 0.193 56 N C 1.733 176.654 175.510 -0.982 0.000 1.030 56 N CA 1.737 54.461 53.050 -0.544 0.000 0.856 56 N CB -0.647 37.629 38.487 -0.353 0.000 1.023 56 N HN 0.332 nan 8.380 nan 0.000 0.424 57 L N 0.456 121.430 121.223 -0.415 0.000 2.042 57 L HA -0.051 4.352 4.340 0.105 0.000 0.210 57 L C 1.893 178.677 176.870 -0.145 0.000 1.076 57 L CA 1.280 56.039 54.840 -0.134 0.000 0.749 57 L CB -0.760 41.313 42.059 0.023 0.000 0.893 57 L HN 0.205 nan 8.230 nan 0.000 0.432 58 L N -0.476 120.655 121.223 -0.153 0.000 2.079 58 L HA -0.088 4.314 4.340 0.105 0.000 0.210 58 L C 2.281 179.080 176.870 -0.119 0.000 1.081 58 L CA 2.009 56.779 54.840 -0.116 0.000 0.752 58 L CB -1.163 40.853 42.059 -0.073 0.000 0.896 58 L HN 0.350 nan 8.230 nan 0.000 0.433 59 G N -1.222 107.513 108.800 -0.108 0.000 2.414 59 G HA2 -0.263 3.760 3.960 0.105 0.000 0.215 59 G HA3 -0.263 3.760 3.960 0.105 0.000 0.215 59 G C 1.318 176.194 174.900 -0.040 0.000 1.188 59 G CA 0.779 45.827 45.100 -0.086 0.000 0.783 59 G HN 0.362 nan 8.290 nan 0.000 0.537 60 F N 0.830 120.817 119.950 0.061 0.000 2.161 60 F HA 0.059 4.651 4.527 0.108 0.000 0.300 60 F C 2.416 178.211 175.800 -0.010 0.000 1.089 60 F CA 0.368 58.383 58.000 0.024 0.000 1.282 60 F CB -0.691 38.322 39.000 0.022 0.000 1.010 60 F HN 0.039 nan 8.300 nan 0.000 0.485 61 L N -0.729 120.565 121.223 0.118 0.000 2.558 61 L HA 0.229 4.631 4.340 0.105 0.000 0.225 61 L C 1.512 178.369 176.870 -0.021 0.000 1.128 61 L CA 0.540 55.406 54.840 0.043 0.000 0.868 61 L CB -0.833 41.235 42.059 0.015 0.000 1.006 61 L HN 0.369 nan 8.230 nan 0.000 0.454 62 G N 1.042 109.808 108.800 -0.056 0.000 2.272 62 G HA2 -0.275 3.748 3.960 0.105 0.000 0.280 62 G HA3 -0.275 3.748 3.960 0.105 0.000 0.280 62 G C 0.405 175.201 174.900 -0.173 0.000 1.067 62 G CA 0.133 45.161 45.100 -0.120 0.000 0.902 62 G HN 0.377 nan 8.290 nan 0.000 0.500 63 L N -0.638 120.473 121.223 -0.186 0.000 2.910 63 L HA 0.270 4.673 4.340 0.105 0.000 0.252 63 L C 0.704 177.427 176.870 -0.245 0.000 1.195 63 L CA -0.426 54.301 54.840 -0.188 0.000 1.003 63 L CB 0.631 42.629 42.059 -0.101 0.000 1.328 63 L HN 0.110 nan 8.230 nan 0.000 0.540 64 V N 0.046 119.736 119.914 -0.374 0.000 2.461 64 V HA 0.144 4.327 4.120 0.105 0.000 0.275 64 V C 0.257 176.079 176.094 -0.453 0.000 1.047 64 V CA -0.415 61.607 62.300 -0.464 0.000 0.955 64 V CB 0.726 31.989 31.823 -0.933 0.000 0.988 64 V HN 0.221 nan 8.190 nan 0.000 0.471 65 H N 3.097 122.023 119.070 -0.241 0.000 2.705 65 H HA 0.299 4.835 4.556 -0.033 0.000 0.291 65 H C -0.554 174.660 175.328 -0.191 0.000 1.085 65 H CA -0.305 55.640 56.048 -0.172 0.000 1.357 65 H CB 1.268 30.969 29.762 -0.102 0.000 1.419 65 H HN 0.597 nan 8.280 nan 0.000 0.462 66 c N 4.808 123.341 118.600 -0.111 0.000 2.376 66 c HA 0.443 5.076 4.570 0.105 0.000 0.335 66 c C 0.231 174.327 174.090 0.010 0.000 1.229 66 c CA -0.600 55.667 56.329 -0.104 0.000 1.867 66 c CB 0.714 43.114 42.510 -0.184 0.000 2.319 66 c HN 0.682 nan 8.230 nan 0.000 0.515 67 L N 5.378 126.651 121.223 0.083 0.000 2.319 67 L HA 0.394 4.796 4.340 0.105 0.000 0.281 67 L C -2.176 174.778 176.870 0.140 0.000 1.005 67 L CA -1.389 53.525 54.840 0.124 0.000 0.828 67 L CB 1.721 43.891 42.059 0.185 0.000 1.227 67 L HN 0.436 nan 8.230 nan 0.000 0.415 68 P HA 0.005 nan 4.420 nan 0.000 0.267 68 P C 0.301 177.660 177.300 0.098 0.000 1.200 68 P CA -0.204 62.950 63.100 0.090 0.000 0.772 68 P CB 0.759 32.493 31.700 0.058 0.000 0.855 69 c N 1.918 120.577 118.600 0.098 0.000 2.466 69 c HA -0.017 4.615 4.570 0.105 0.000 0.278 69 c C 1.035 175.152 174.090 0.044 0.000 1.288 69 c CA 0.940 57.313 56.329 0.074 0.000 1.722 69 c CB -0.745 41.807 42.510 0.070 0.000 2.017 69 c HN 0.453 nan 8.230 nan 0.000 0.488 70 K N 2.057 122.482 120.400 0.042 0.000 2.244 70 K HA 0.224 4.607 4.320 0.105 0.000 0.260 70 K C -0.297 176.320 176.600 0.029 0.000 0.951 70 K CA 0.030 56.334 56.287 0.029 0.000 0.826 70 K CB 1.080 33.595 32.500 0.025 0.000 1.108 70 K HN 0.435 nan 8.250 nan 0.000 0.433 71 D N -0.437 119.977 120.400 0.023 0.000 2.433 71 D HA 0.095 4.797 4.640 0.105 0.000 0.211 71 D C 0.075 176.385 176.300 0.016 0.000 1.114 71 D CA -0.152 53.861 54.000 0.021 0.000 0.837 71 D CB 0.661 41.473 40.800 0.021 0.000 0.984 71 D HN 0.154 nan 8.370 nan 0.000 0.505 72 S N -1.280 114.429 115.700 0.014 0.000 2.880 72 S HA 0.302 4.835 4.470 0.105 0.000 0.308 72 S C 0.145 174.752 174.600 0.011 0.000 1.195 72 S CA -0.456 57.751 58.200 0.012 0.000 0.866 72 S CB 1.237 64.442 63.200 0.009 0.000 1.254 72 S HN 0.203 nan 8.310 nan 0.000 0.571 73 c N 1.777 120.383 118.600 0.009 0.000 2.799 73 c HA 0.259 4.891 4.570 0.105 0.000 0.267 73 c C 0.193 174.287 174.090 0.007 0.000 1.257 73 c CA -0.533 55.802 56.329 0.009 0.000 1.702 73 c CB -0.950 41.565 42.510 0.008 0.000 1.934 73 c HN 0.618 nan 8.230 nan 0.000 0.594 74 D N 1.397 121.801 120.400 0.006 0.000 2.434 74 D HA 0.297 5.000 4.640 0.105 0.000 0.252 74 D C 1.048 177.351 176.300 0.004 0.000 1.185 74 D CA 1.452 55.454 54.000 0.004 0.000 0.886 74 D CB 0.457 41.259 40.800 0.003 0.000 1.148 74 D HN 0.548 nan 8.370 nan 0.000 0.483 75 G N 1.655 110.457 108.800 0.004 0.000 2.248 75 G HA2 -0.156 3.867 3.960 0.105 0.000 0.263 75 G HA3 -0.156 3.867 3.960 0.105 0.000 0.263 75 G C 0.177 175.081 174.900 0.006 0.000 1.082 75 G CA 0.299 45.401 45.100 0.003 0.000 0.863 75 G HN 0.637 nan 8.290 nan 0.000 0.495 76 V N -3.621 116.297 119.914 0.007 0.000 2.769 76 V HA 0.946 5.129 4.120 0.105 0.000 0.312 76 V C -0.373 175.727 176.094 0.009 0.000 1.061 76 V CA -1.367 60.939 62.300 0.010 0.000 0.931 76 V CB 2.308 34.138 31.823 0.012 0.000 1.010 76 V HN 0.205 nan 8.190 nan 0.000 0.433 77 E N 2.649 122.855 120.200 0.010 0.000 2.331 77 E HA 0.333 4.746 4.350 0.105 0.000 0.243 77 E C -0.129 176.477 176.600 0.010 0.000 0.925 77 E CA -0.334 56.072 56.400 0.009 0.000 0.760 77 E CB 1.475 31.179 29.700 0.008 0.000 1.254 77 E HN 0.893 nan 8.360 nan 0.000 0.419 78 c N 2.095 120.700 118.600 0.010 0.000 2.464 78 c HA 0.229 4.862 4.570 0.105 0.000 0.278 78 c C 1.409 175.505 174.090 0.009 0.000 1.375 78 c CA 0.944 57.280 56.329 0.011 0.000 1.761 78 c CB -0.864 41.653 42.510 0.011 0.000 1.944 78 c HN 0.989 nan 8.230 nan 0.000 0.509 79 G N 0.580 109.385 108.800 0.008 0.000 2.548 79 G HA2 -0.055 3.968 3.960 0.105 0.000 0.208 79 G HA3 -0.055 3.968 3.960 0.105 0.000 0.208 79 G C -3.033 171.870 174.900 0.005 0.000 1.308 79 G CA -0.716 44.388 45.100 0.006 0.000 0.924 79 G HN 0.166 nan 8.290 nan 0.000 0.540 80 P HA 0.472 nan 4.420 nan 0.000 0.282 80 P C 0.806 178.108 177.300 0.003 0.000 1.274 80 P CA 1.475 64.576 63.100 0.003 0.000 0.770 80 P CB 0.859 32.560 31.700 0.002 0.000 0.867 81 G N 2.141 110.943 108.800 0.002 0.000 2.162 81 G HA2 -0.261 3.762 3.960 0.105 0.000 0.260 81 G HA3 -0.261 3.762 3.960 0.105 0.000 0.260 81 G C 0.009 174.912 174.900 0.005 0.000 0.976 81 G CA 0.017 45.118 45.100 0.002 0.000 0.655 81 G HN 0.573 nan 8.290 nan 0.000 0.533 82 K N -0.040 120.364 120.400 0.006 0.000 2.316 82 K HA 0.799 5.181 4.320 0.105 0.000 0.251 82 K C -0.029 176.576 176.600 0.008 0.000 0.934 82 K CA -0.054 56.238 56.287 0.008 0.000 0.802 82 K CB 2.198 34.704 32.500 0.010 0.000 1.171 82 K HN 0.581 nan 8.250 nan 0.000 0.426 83 A N 0.951 123.776 122.820 0.009 0.000 2.479 83 A HA 0.556 4.939 4.320 0.105 0.000 0.296 83 A C -1.348 176.242 177.584 0.010 0.000 1.121 83 A CA -0.698 51.344 52.037 0.008 0.000 0.743 83 A CB 1.442 20.446 19.000 0.007 0.000 1.323 83 A HN 0.838 nan 8.150 nan 0.000 0.415 84 c N 0.684 119.289 118.600 0.009 0.000 2.350 84 c HA 0.885 5.518 4.570 0.105 0.000 0.348 84 c C 0.211 174.307 174.090 0.010 0.000 1.260 84 c CA -0.213 56.122 56.329 0.010 0.000 1.966 84 c CB -0.207 42.310 42.510 0.010 0.000 2.380 84 c HN 0.879 nan 8.230 nan 0.000 0.535 85 R N 4.635 125.141 120.500 0.010 0.000 2.707 85 R HA 0.554 4.957 4.340 0.105 0.000 0.272 85 R C -0.599 175.707 176.300 0.010 0.000 1.011 85 R CA -0.772 55.334 56.100 0.009 0.000 0.893 85 R CB 1.621 31.926 30.300 0.009 0.000 1.233 85 R HN 0.636 nan 8.270 nan 0.000 0.464 92 R N 0.634 121.143 120.500 0.015 0.000 2.725 92 R HA 0.506 4.909 4.340 0.105 0.000 0.277 92 R C -1.011 175.298 176.300 0.016 0.000 0.987 92 R CA -0.463 55.647 56.100 0.016 0.000 0.901 92 R CB 2.132 32.441 30.300 0.016 0.000 1.207 92 R HN 0.579 nan 8.270 nan 0.000 0.463 93 c N 2.623 121.233 118.600 0.017 0.000 2.252 93 c HA 0.241 4.874 4.570 0.105 0.000 0.342 93 c C 0.345 174.445 174.090 0.016 0.000 1.110 93 c CA -0.315 56.024 56.329 0.016 0.000 1.581 93 c CB -1.078 41.442 42.510 0.016 0.000 2.087 93 c HN 0.544 nan 8.230 nan 0.000 0.500 94 E N 1.071 121.280 120.200 0.015 0.000 2.283 94 E HA 0.253 4.665 4.350 0.105 0.000 0.271 94 E C -0.350 176.259 176.600 0.015 0.000 1.031 94 E CA -0.562 55.848 56.400 0.016 0.000 0.868 94 E CB 0.850 30.559 29.700 0.015 0.000 1.094 94 E HN 0.579 nan 8.360 nan 0.000 0.401 95 c N 2.509 121.119 118.600 0.017 0.000 2.651 95 c HA 0.328 4.960 4.570 0.105 0.000 0.410 95 c C 0.562 174.658 174.090 0.011 0.000 1.372 95 c CA -0.165 56.173 56.329 0.015 0.000 1.707 95 c CB -1.353 41.169 42.510 0.018 0.000 2.501 95 c HN 0.640 nan 8.230 nan 0.000 0.598 96 A N 6.712 129.537 122.820 0.008 0.000 2.978 96 A HA 0.542 4.925 4.320 0.105 0.000 0.341 96 A C -2.094 175.492 177.584 0.002 0.000 1.105 96 A CA -0.865 51.175 52.037 0.006 0.000 0.819 96 A CB 0.021 19.025 19.000 0.006 0.000 1.080 96 A HN 0.749 nan 8.150 nan 0.000 0.476 97 P HA 0.072 nan 4.420 nan 0.000 0.271 97 P C -0.686 176.612 177.300 -0.004 0.000 1.218 97 P CA -0.037 63.060 63.100 -0.005 0.000 0.780 97 P CB 0.847 32.540 31.700 -0.011 0.000 0.901 98 D N 2.227 122.624 120.400 -0.005 0.000 2.348 98 D HA 0.020 4.722 4.640 0.105 0.000 0.259 98 D C -0.192 176.105 176.300 -0.006 0.000 1.296 98 D CA -0.178 53.820 54.000 -0.004 0.000 0.931 98 D CB 0.039 40.837 40.800 -0.003 0.000 1.067 98 D HN 0.229 nan 8.370 nan 0.000 0.503 99 c N 3.163 121.760 118.600 -0.005 0.000 2.492 99 c HA 0.093 4.726 4.570 0.105 0.000 0.317 99 c C 2.223 176.311 174.090 -0.003 0.000 1.347 99 c CA -0.471 55.855 56.329 -0.005 0.000 1.759 99 c CB -1.701 40.806 42.510 -0.004 0.000 2.127 99 c HN 0.655 nan 8.230 nan 0.000 0.579 100 S N 0.771 116.470 115.700 -0.002 0.000 2.515 100 S HA 0.022 4.555 4.470 0.105 0.000 0.231 100 S C 1.521 176.120 174.600 -0.001 0.000 0.987 100 S CA 1.628 59.828 58.200 -0.001 0.000 0.936 100 S CB -0.062 63.138 63.200 -0.001 0.000 0.766 100 S HN 0.717 nan 8.310 nan 0.000 0.528 101 G N 0.494 109.293 108.800 -0.002 0.000 3.695 101 G HA2 0.396 4.419 3.960 0.105 0.000 0.277 101 G HA3 0.396 4.419 3.960 0.105 0.000 0.277 101 G C -0.123 174.776 174.900 -0.001 0.000 1.001 101 G CA -0.396 44.704 45.100 -0.001 0.000 0.837 101 G HN 0.404 nan 8.290 nan 0.000 0.492 102 L N 1.128 122.350 121.223 -0.002 0.000 2.360 102 L HA 0.460 4.863 4.340 0.105 0.000 0.271 102 L C -2.158 174.712 176.870 0.001 0.000 1.057 102 L CA -2.091 52.747 54.840 -0.003 0.000 0.803 102 L CB 1.256 43.311 42.059 -0.007 0.000 1.207 102 L HN -0.143 nan 8.230 nan 0.000 0.445 103 P HA 0.255 nan 4.420 nan 0.000 0.279 103 P C -0.592 176.712 177.300 0.007 0.000 1.318 103 P CA -0.277 62.827 63.100 0.006 0.000 0.819 103 P CB 0.854 32.559 31.700 0.009 0.000 0.927 104 A N 3.491 126.315 122.820 0.006 0.000 2.386 104 A HA 0.524 4.907 4.320 0.105 0.000 0.248 104 A C 1.610 179.199 177.584 0.009 0.000 1.082 104 A CA 0.502 52.544 52.037 0.007 0.000 0.789 104 A CB -0.312 18.692 19.000 0.006 0.000 1.025 104 A HN 0.701 nan 8.150 nan 0.000 0.490 105 R N -0.300 120.207 120.500 0.011 0.000 3.902 105 R HA -0.199 4.204 4.340 0.105 0.000 0.445 105 R C 0.276 176.584 176.300 0.013 0.000 0.709 105 R CA 1.931 58.038 56.100 0.011 0.000 1.607 105 R CB -2.894 27.411 30.300 0.008 0.000 2.233 105 R HN 0.913 nan 8.270 nan 0.000 0.430 106 L N 2.684 123.916 121.223 0.015 0.000 2.315 106 L HA 0.229 4.632 4.340 0.105 0.000 0.283 106 L C 0.869 177.753 176.870 0.025 0.000 1.089 106 L CA -0.345 54.507 54.840 0.019 0.000 0.833 106 L CB 1.483 43.554 42.059 0.019 0.000 1.170 106 L HN 0.568 nan 8.230 nan 0.000 0.442 107 Q N 2.775 122.591 119.800 0.026 0.000 2.349 107 Q HA 0.261 4.664 4.340 0.105 0.000 0.287 107 Q C -0.427 175.596 176.000 0.038 0.000 1.044 107 Q CA -0.046 55.777 55.803 0.033 0.000 0.918 107 Q CB 1.225 29.977 28.738 0.023 0.000 1.242 107 Q HN 0.524 nan 8.270 nan 0.000 0.405 108 V N -1.456 118.484 119.914 0.045 0.000 2.962 108 V HA 0.524 4.707 4.120 0.105 0.000 0.313 108 V C -0.791 175.300 176.094 -0.005 0.000 1.099 108 V CA -1.311 60.999 62.300 0.017 0.000 0.971 108 V CB 1.844 33.665 31.823 -0.002 0.000 1.028 108 V HN 0.957 nan 8.190 nan 0.000 0.430 109 c N 3.480 121.992 118.600 -0.146 0.000 2.255 109 c HA 0.818 5.450 4.570 0.105 0.000 0.326 109 c C 1.098 175.041 174.090 -0.245 0.000 1.258 109 c CA 0.394 56.550 56.329 -0.290 0.000 1.676 109 c CB -0.676 41.344 42.510 -0.817 0.000 2.314 109 c HN 1.422 nan 8.230 nan 0.000 0.509 110 G N 4.188 112.969 108.800 -0.031 0.000 2.483 110 G HA2 0.322 4.345 3.960 0.105 0.000 0.248 110 G HA3 0.322 4.345 3.960 0.105 0.000 0.248 110 G C 0.951 175.804 174.900 -0.078 0.000 1.248 110 G CA 0.334 45.420 45.100 -0.022 0.000 0.838 110 G HN 1.267 nan 8.290 nan 0.000 0.566 111 S N 0.107 115.768 115.700 -0.064 0.000 2.571 111 S HA -0.142 4.391 4.470 0.105 0.000 0.245 111 S C 1.231 175.842 174.600 0.019 0.000 0.976 111 S CA 1.339 59.526 58.200 -0.022 0.000 0.954 111 S CB -0.086 63.113 63.200 -0.002 0.000 0.756 111 S HN 0.688 nan 8.310 nan 0.000 0.535 112 D N 0.027 120.440 120.400 0.022 0.000 2.349 112 D HA 0.246 4.949 4.640 0.105 0.000 0.214 112 D C 1.346 177.652 176.300 0.011 0.000 1.063 112 D CA 0.436 54.462 54.000 0.043 0.000 0.847 112 D CB -0.755 40.080 40.800 0.059 0.000 0.933 112 D HN 0.501 nan 8.370 nan 0.000 0.513 113 G N -0.263 108.505 108.800 -0.053 0.000 2.143 113 G HA2 -0.092 3.931 3.960 0.105 0.000 0.248 113 G HA3 -0.092 3.931 3.960 0.105 0.000 0.248 113 G C 0.309 175.150 174.900 -0.099 0.000 0.991 113 G CA 0.142 45.166 45.100 -0.125 0.000 0.689 113 G HN 0.854 nan 8.290 nan 0.000 0.522 114 A N -0.154 122.626 122.820 -0.066 0.000 2.330 114 A HA 0.833 5.216 4.320 0.105 0.000 0.327 114 A C 0.439 177.924 177.584 -0.164 0.000 1.155 114 A CA 0.358 52.307 52.037 -0.148 0.000 0.803 114 A CB 1.044 19.900 19.000 -0.240 0.000 1.208 114 A HN 0.658 nan 8.150 nan 0.000 0.477 115 T N 2.300 116.725 114.554 -0.216 0.000 2.884 115 T HA 0.420 4.833 4.350 0.105 0.000 0.298 115 T C -0.904 173.610 174.700 -0.310 0.000 0.998 115 T CA 1.041 63.049 62.100 -0.153 0.000 1.124 115 T CB -0.203 68.599 68.868 -0.110 0.000 0.931 115 T HN 0.391 nan 8.240 nan 0.000 0.531 116 Y N 0.866 121.122 120.300 -0.073 0.000 2.485 116 Y HA 0.395 5.007 4.550 0.104 0.000 0.345 116 Y C 1.532 177.406 175.900 -0.044 0.000 0.998 116 Y CA -1.224 56.841 58.100 -0.059 0.000 1.059 116 Y CB 1.424 39.845 38.460 -0.065 0.000 1.234 116 Y HN 0.500 nan 8.280 nan 0.000 0.461 117 R N 0.663 121.224 120.500 0.102 0.000 2.103 117 R HA -0.149 4.254 4.340 0.105 0.000 0.242 117 R C -0.527 175.806 176.300 0.054 0.000 1.142 117 R CA 2.159 58.291 56.100 0.052 0.000 0.960 117 R CB -0.173 30.149 30.300 0.036 0.000 0.858 117 R HN 0.859 nan 8.270 nan 0.000 0.439 118 D N -3.506 116.935 120.400 0.068 0.000 2.692 118 D HA -0.044 4.658 4.640 0.105 0.000 0.290 118 D C -0.058 176.253 176.300 0.018 0.000 1.281 118 D CA -0.700 53.323 54.000 0.038 0.000 0.804 118 D CB 0.394 41.207 40.800 0.022 0.000 1.331 118 D HN -0.102 nan 8.370 nan 0.000 0.432 119 E N -0.379 119.817 120.200 -0.007 0.000 2.130 119 E HA -0.260 4.153 4.350 0.105 0.000 0.196 119 E C 1.625 178.194 176.600 -0.052 0.000 0.998 119 E CA 1.970 58.344 56.400 -0.042 0.000 0.806 119 E CB -0.125 29.556 29.700 -0.032 0.000 0.738 119 E HN 0.481 nan 8.360 nan 0.000 0.459 120 c N 1.073 119.658 118.600 -0.024 0.000 2.413 120 c HA -0.122 4.511 4.570 0.105 0.000 0.276 120 c C 2.428 176.505 174.090 -0.022 0.000 1.236 120 c CA 1.331 57.648 56.329 -0.020 0.000 1.735 120 c CB -0.941 41.566 42.510 -0.005 0.000 2.031 120 c HN 0.510 nan 8.230 nan 0.000 0.474 121 E N 0.280 120.481 120.200 0.001 0.000 2.106 121 E HA -0.204 4.209 4.350 0.105 0.000 0.192 121 E C 2.099 178.673 176.600 -0.043 0.000 0.984 121 E CA 1.268 57.686 56.400 0.030 0.000 0.806 121 E CB -0.657 29.110 29.700 0.111 0.000 0.750 121 E HN 0.787 nan 8.360 nan 0.000 0.458 122 L N 1.336 122.444 121.223 -0.191 0.000 2.042 122 L HA -0.207 4.195 4.340 0.105 0.000 0.210 122 L C 2.495 179.198 176.870 -0.278 0.000 1.076 122 L CA 1.455 55.990 54.840 -0.508 0.000 0.749 122 L CB -0.050 41.670 42.059 -0.565 0.000 0.893 122 L HN -0.028 nan 8.230 nan 0.000 0.432 123 R N 0.129 120.537 120.500 -0.154 0.000 2.105 123 R HA -0.147 4.255 4.340 0.105 0.000 0.239 123 R C 2.215 178.479 176.300 -0.059 0.000 1.135 123 R CA 1.437 57.482 56.100 -0.091 0.000 0.967 123 R CB -1.075 29.191 30.300 -0.057 0.000 0.861 123 R HN 0.588 nan 8.270 nan 0.000 0.442 124 A N 1.173 123.965 122.820 -0.046 0.000 1.873 124 A HA 0.002 4.385 4.320 0.105 0.000 0.215 124 A C 2.408 179.992 177.584 0.000 0.000 1.186 124 A CA 1.581 53.611 52.037 -0.011 0.000 0.616 124 A CB -0.582 18.422 19.000 0.006 0.000 0.823 124 A HN 0.329 nan 8.150 nan 0.000 0.442 125 A N -0.202 122.606 122.820 -0.019 0.000 1.978 125 A HA -0.181 4.201 4.320 0.105 0.000 0.220 125 A C 2.196 179.787 177.584 0.011 0.000 1.170 125 A CA 1.879 53.915 52.037 -0.001 0.000 0.636 125 A CB -0.484 18.514 19.000 -0.002 0.000 0.810 125 A HN 0.592 nan 8.150 nan 0.000 0.448 126 R N -0.668 119.812 120.500 -0.033 0.000 2.066 126 R HA -0.168 4.235 4.340 0.105 0.000 0.232 126 R C 2.301 178.630 176.300 0.048 0.000 1.131 126 R CA 1.837 57.946 56.100 0.014 0.000 0.955 126 R CB -0.996 29.283 30.300 -0.035 0.000 0.851 126 R HN 0.556 nan 8.270 nan 0.000 0.432 127 c N 1.502 120.116 118.600 0.024 0.000 2.403 127 c HA -0.013 4.619 4.570 0.105 0.000 0.279 127 c C 1.194 175.311 174.090 0.044 0.000 1.269 127 c CA 0.537 56.881 56.329 0.025 0.000 1.774 127 c CB -1.039 41.480 42.510 0.015 0.000 1.993 127 c HN 0.387 nan 8.230 nan 0.000 0.496 128 R N 0.454 121.001 120.500 0.078 0.000 4.496 128 R HA 0.294 4.697 4.340 0.105 0.000 0.211 128 R C 1.270 177.651 176.300 0.136 0.000 1.738 128 R CA 0.586 56.747 56.100 0.102 0.000 1.528 128 R CB -0.684 29.687 30.300 0.119 0.000 1.414 128 R HN 0.678 nan 8.270 nan 0.000 0.812 129 G N 1.090 109.913 108.800 0.038 0.000 2.179 129 G HA2 -0.306 3.717 3.960 0.105 0.000 0.257 129 G HA3 -0.306 3.717 3.960 0.105 0.000 0.257 129 G C -0.324 174.409 174.900 -0.278 0.000 1.010 129 G CA 0.181 45.228 45.100 -0.089 0.000 0.736 129 G HN 0.660 nan 8.290 nan 0.000 0.513 130 H N -0.379 118.692 119.070 0.001 0.000 2.348 130 H HA 0.352 4.971 4.556 0.104 0.000 0.232 130 H C -1.374 173.945 175.328 -0.014 0.000 1.419 130 H CA -1.205 54.842 56.048 -0.002 0.000 1.416 130 H CB 1.298 31.062 29.762 0.005 0.000 1.510 130 H HN 0.187 nan 8.280 nan 0.000 0.507 131 P HA -0.095 nan 4.420 nan 0.000 0.226 131 P C 0.428 177.739 177.300 0.019 0.000 1.153 131 P CA 0.932 64.042 63.100 0.017 0.000 0.777 131 P CB 0.705 32.403 31.700 -0.003 0.000 0.794 132 D N -0.569 119.850 120.400 0.032 0.000 2.348 132 D HA 0.026 4.729 4.640 0.105 0.000 0.211 132 D C 0.878 177.191 176.300 0.022 0.000 0.998 132 D CA -0.000 54.015 54.000 0.025 0.000 0.873 132 D CB -0.131 40.686 40.800 0.028 0.000 0.925 132 D HN 0.147 nan 8.370 nan 0.000 0.524 133 L N 1.663 122.904 121.223 0.030 0.000 2.499 133 L HA 0.111 4.514 4.340 0.105 0.000 0.273 133 L C 0.239 177.074 176.870 -0.060 0.000 1.195 133 L CA 0.231 55.061 54.840 -0.017 0.000 0.882 133 L CB 0.402 42.435 42.059 -0.043 0.000 1.133 133 L HN -0.068 nan 8.230 nan 0.000 0.483 134 S N 3.133 118.790 115.700 -0.072 0.000 2.638 134 S HA 0.571 5.104 4.470 0.105 0.000 0.274 134 S C -0.824 173.717 174.600 -0.098 0.000 1.157 134 S CA -0.992 57.160 58.200 -0.079 0.000 0.826 134 S CB 1.082 64.258 63.200 -0.040 0.000 1.139 134 S HN 0.377 nan 8.310 nan 0.000 0.474 135 V N 3.133 122.992 119.914 -0.091 0.000 2.409 135 V HA 0.089 4.272 4.120 0.105 0.000 0.270 135 V C 1.500 177.559 176.094 -0.058 0.000 1.019 135 V CA 0.306 62.554 62.300 -0.087 0.000 1.066 135 V CB -0.140 31.649 31.823 -0.057 0.000 1.021 135 V HN 0.980 nan 8.190 nan 0.000 0.476 136 M N 5.863 125.399 119.600 -0.107 0.000 2.160 136 M HA 0.091 4.633 4.480 0.105 0.000 0.264 136 M C 0.257 176.589 176.300 0.053 0.000 1.073 136 M CA 1.626 56.889 55.300 -0.062 0.000 1.142 136 M CB 0.343 32.857 32.600 -0.143 0.000 1.358 136 M HN 0.752 nan 8.290 nan 0.000 0.422 137 Y N -2.746 117.560 120.300 0.010 0.000 2.689 137 Y HA 0.580 5.193 4.550 0.105 0.000 0.333 137 Y C -1.181 174.728 175.900 0.015 0.000 1.208 137 Y CA -1.969 56.139 58.100 0.013 0.000 1.055 137 Y CB 0.320 38.789 38.460 0.017 0.000 1.304 137 Y HN -0.204 nan 8.280 nan 0.000 0.455 138 R N 1.381 122.038 120.500 0.262 0.000 2.582 138 R HA 0.586 4.989 4.340 0.105 0.000 0.271 138 R C 0.371 176.794 176.300 0.206 0.000 1.078 138 R CA 0.340 56.534 56.100 0.157 0.000 1.127 138 R CB 0.578 30.942 30.300 0.108 0.000 1.038 138 R HN 1.354 nan 8.270 nan 0.000 0.500 139 G N 1.432 110.303 108.800 0.119 0.000 2.781 139 G HA2 -0.266 3.756 3.960 0.105 0.000 0.683 139 G HA3 -0.266 3.756 3.960 0.105 0.000 0.683 139 G C -0.398 174.561 174.900 0.098 0.000 1.390 139 G CA -0.230 44.935 45.100 0.109 0.000 0.850 139 G HN 0.824 nan 8.290 nan 0.000 0.557 140 R N -1.198 119.344 120.500 0.071 0.000 2.827 140 R HA 0.423 4.825 4.340 0.105 0.000 0.269 140 R C 0.356 176.712 176.300 0.093 0.000 1.048 140 R CA 0.101 56.227 56.100 0.043 0.000 1.173 140 R CB -0.140 30.172 30.300 0.019 0.000 1.070 140 R HN 0.648 nan 8.270 nan 0.000 0.498 141 c N 2.144 120.759 118.600 0.025 0.000 2.632 141 c HA 0.273 4.905 4.570 0.105 0.000 0.415 141 c C 0.470 174.632 174.090 0.121 0.000 1.332 141 c CA -0.534 55.830 56.329 0.059 0.000 1.874 141 c CB -0.422 42.050 42.510 -0.062 0.000 2.596 141 c HN 0.626 nan 8.230 nan 0.000 0.590 142 R N 2.638 123.268 120.500 0.216 0.000 2.674 142 R HA 0.340 4.742 4.340 0.105 0.000 0.266 142 R C 0.250 176.601 176.300 0.086 0.000 1.016 142 R CA -0.592 55.583 56.100 0.124 0.000 1.062 142 R CB 0.639 31.003 30.300 0.107 0.000 1.142 142 R HN 0.559 nan 8.270 nan 0.000 0.517 143 K N 0.294 120.730 120.400 0.061 0.000 2.493 143 K HA 0.194 4.576 4.320 0.105 0.000 0.207 143 K C 0.010 176.641 176.600 0.051 0.000 1.033 143 K CA -0.007 56.310 56.287 0.051 0.000 1.161 143 K CB 0.375 32.897 32.500 0.037 0.000 0.873 143 K HN 0.523 nan 8.250 nan 0.000 0.491 144 S N -1.394 114.337 115.700 0.051 0.000 2.595 144 S HA 0.132 4.664 4.470 0.105 0.000 0.270 144 S C 0.105 174.709 174.600 0.008 0.000 1.145 144 S CA -0.686 57.536 58.200 0.037 0.000 0.825 144 S CB 0.753 63.982 63.200 0.050 0.000 1.107 144 S HN 0.211 nan 8.310 nan 0.000 0.461 145 c N 1.829 120.417 118.600 -0.020 0.000 2.594 145 c HA 0.282 4.914 4.570 0.105 0.000 0.265 145 c C 2.357 176.388 174.090 -0.099 0.000 1.351 145 c CA 0.276 56.564 56.329 -0.069 0.000 1.744 145 c CB -1.277 41.203 42.510 -0.051 0.000 1.890 145 c HN 0.961 nan 8.230 nan 0.000 0.551 146 E N 0.376 120.515 120.200 -0.102 0.000 2.209 146 E HA -0.194 4.219 4.350 0.105 0.000 0.196 146 E C 1.018 177.362 176.600 -0.428 0.000 0.993 146 E CA 1.025 57.275 56.400 -0.250 0.000 0.819 146 E CB 0.003 29.537 29.700 -0.277 0.000 0.745 146 E HN 0.744 nan 8.360 nan 0.000 0.477 147 H N -1.283 117.751 119.070 -0.060 0.000 2.784 147 H HA 0.199 4.818 4.556 0.105 0.000 0.273 147 H C -0.217 175.052 175.328 -0.099 0.000 1.112 147 H CA -0.139 55.875 56.048 -0.056 0.000 1.162 147 H CB 0.938 30.683 29.762 -0.028 0.000 1.586 147 H HN -0.076 nan 8.280 nan 0.000 0.548 148 V N 2.422 122.270 119.914 -0.111 0.000 2.546 148 V HA 0.119 4.302 4.120 0.105 0.000 0.284 148 V C 0.385 176.356 176.094 -0.205 0.000 1.050 148 V CA -0.385 61.728 62.300 -0.311 0.000 0.981 148 V CB 2.044 33.510 31.823 -0.597 0.000 0.990 148 V HN -0.038 nan 8.190 nan 0.000 0.474 149 V N 4.175 123.992 119.914 -0.162 0.000 2.357 149 V HA 0.259 4.442 4.120 0.105 0.000 0.281 149 V C -0.014 176.063 176.094 -0.028 0.000 1.015 149 V CA -0.593 61.669 62.300 -0.064 0.000 0.827 149 V CB 1.191 33.008 31.823 -0.009 0.000 1.018 149 V HN 0.977 nan 8.190 nan 0.000 0.432 150 c N 6.471 125.056 118.600 -0.026 0.000 2.644 150 c HA 0.355 4.987 4.570 0.105 0.000 0.417 150 c C -1.672 172.447 174.090 0.048 0.000 1.304 150 c CA -0.806 55.544 56.329 0.033 0.000 2.035 150 c CB 0.101 42.630 42.510 0.031 0.000 2.673 150 c HN 0.629 nan 8.230 nan 0.000 0.602 151 P HA 0.103 nan 4.420 nan 0.000 0.264 151 P C 0.053 177.380 177.300 0.045 0.000 1.193 151 P CA 0.217 63.348 63.100 0.052 0.000 0.763 151 P CB 0.316 32.050 31.700 0.055 0.000 0.810 152 R N 4.639 125.161 120.500 0.037 0.000 2.583 152 R HA 0.031 4.433 4.340 0.105 0.000 0.274 152 R C -1.445 174.878 176.300 0.039 0.000 0.998 152 R CA -0.410 55.712 56.100 0.036 0.000 1.081 152 R CB -0.011 30.305 30.300 0.028 0.000 0.940 152 R HN 0.454 nan 8.270 nan 0.000 0.413 153 P HA 0.152 nan 4.420 nan 0.000 0.263 153 P C -0.799 176.550 177.300 0.082 0.000 1.821 153 P CA -0.242 62.895 63.100 0.061 0.000 1.186 153 P CB 0.550 32.288 31.700 0.064 0.000 1.623 154 Q N 0.303 120.142 119.800 0.066 0.000 2.417 154 Q HA 0.382 4.785 4.340 0.105 0.000 0.241 154 Q C -0.049 175.992 176.000 0.069 0.000 1.008 154 Q CA 0.147 55.987 55.803 0.063 0.000 0.901 154 Q CB 0.631 29.404 28.738 0.059 0.000 1.259 154 Q HN 0.138 nan 8.270 nan 0.000 0.489 155 S N 0.109 115.840 115.700 0.052 0.000 2.578 155 S HA 0.370 4.903 4.470 0.105 0.000 0.301 155 S C -0.926 173.692 174.600 0.029 0.000 1.091 155 S CA -0.864 57.366 58.200 0.051 0.000 1.032 155 S CB 1.577 64.802 63.200 0.041 0.000 1.064 155 S HN 0.699 nan 8.310 nan 0.000 0.508 156 c N 3.607 122.217 118.600 0.017 0.000 2.330 156 c HA 0.831 5.464 4.570 0.105 0.000 0.344 156 c C -0.087 174.014 174.090 0.018 0.000 1.273 156 c CA -0.211 56.121 56.329 0.005 0.000 1.879 156 c CB -1.265 41.210 42.510 -0.058 0.000 2.376 156 c HN 0.760 nan 8.230 nan 0.000 0.534 157 V N 5.546 125.490 119.914 0.051 0.000 2.962 157 V HA 0.888 5.071 4.120 0.105 0.000 0.313 157 V C -0.374 175.781 176.094 0.100 0.000 1.099 157 V CA -0.542 61.782 62.300 0.040 0.000 0.971 157 V CB 1.195 33.013 31.823 -0.009 0.000 1.028 157 V HN 1.055 nan 8.190 nan 0.000 0.430 158 V N 0.428 120.384 119.914 0.070 0.000 2.581 158 V HA 0.806 4.989 4.120 0.105 0.000 0.303 158 V C -0.155 175.975 176.094 0.059 0.000 1.041 158 V CA -0.288 62.075 62.300 0.105 0.000 0.907 158 V CB 1.216 33.082 31.823 0.072 0.000 0.994 158 V HN 1.165 nan 8.190 nan 0.000 0.442 159 D N 3.607 124.059 120.400 0.087 0.000 2.447 159 D HA 0.127 4.829 4.640 0.105 0.000 0.265 159 D C 1.269 177.586 176.300 0.028 0.000 1.250 159 D CA -0.040 53.973 54.000 0.022 0.000 1.046 159 D CB 0.278 41.097 40.800 0.031 0.000 1.095 159 D HN 0.629 nan 8.370 nan 0.000 0.555 160 Q N -0.812 118.996 119.800 0.013 0.000 2.439 160 Q HA -0.112 4.290 4.340 0.105 0.000 0.211 160 Q C 0.828 176.843 176.000 0.025 0.000 0.978 160 Q CA 1.385 57.196 55.803 0.014 0.000 0.897 160 Q CB -0.881 27.860 28.738 0.005 0.000 0.956 160 Q HN 0.513 nan 8.270 nan 0.000 0.483 161 T N -0.410 114.168 114.554 0.041 0.000 3.051 161 T HA 0.280 4.692 4.350 0.105 0.000 0.255 161 T C 1.119 175.846 174.700 0.046 0.000 1.085 161 T CA 0.987 63.113 62.100 0.043 0.000 1.109 161 T CB 0.103 69.005 68.868 0.056 0.000 0.921 161 T HN 0.631 nan 8.240 nan 0.000 0.488 162 G N 1.950 110.784 108.800 0.057 0.000 2.176 162 G HA2 -0.247 3.776 3.960 0.105 0.000 0.232 162 G HA3 -0.247 3.776 3.960 0.105 0.000 0.232 162 G C 0.394 175.336 174.900 0.071 0.000 0.986 162 G CA 0.221 45.354 45.100 0.055 0.000 0.643 162 G HN 0.852 nan 8.290 nan 0.000 0.522 163 S N 0.031 115.787 115.700 0.094 0.000 2.601 163 S HA 0.810 5.343 4.470 0.105 0.000 0.271 163 S C 0.401 175.086 174.600 0.140 0.000 1.305 163 S CA 0.527 58.779 58.200 0.087 0.000 1.022 163 S CB 2.076 65.305 63.200 0.048 0.000 0.940 163 S HN 1.878 nan 8.310 nan 0.000 0.525 164 A N 2.593 125.468 122.820 0.092 0.000 2.306 164 A HA 0.637 5.019 4.320 0.105 0.000 0.314 164 A C -0.078 177.583 177.584 0.130 0.000 1.164 164 A CA -0.693 51.429 52.037 0.143 0.000 0.822 164 A CB 0.307 19.345 19.000 0.064 0.000 1.130 164 A HN 0.978 nan 8.150 nan 0.000 0.496 165 H N -0.385 118.790 119.070 0.174 0.000 2.865 165 H HA 0.410 5.029 4.556 0.104 0.000 0.372 165 H C -1.255 174.178 175.328 0.174 0.000 1.173 165 H CA -0.533 55.644 56.048 0.215 0.000 1.147 165 H CB 2.003 31.825 29.762 0.101 0.000 1.805 165 H HN 0.656 nan 8.280 nan 0.000 0.553 166 c N 2.509 121.311 118.600 0.337 0.000 2.322 166 c HA 0.586 5.219 4.570 0.105 0.000 0.324 166 c C 0.120 174.294 174.090 0.140 0.000 1.284 166 c CA -0.455 55.998 56.329 0.206 0.000 1.606 166 c CB 0.505 43.158 42.510 0.239 0.000 2.251 166 c HN 0.422 nan 8.230 nan 0.000 0.502 167 V N 3.394 123.353 119.914 0.075 0.000 3.114 167 V HA 0.551 4.733 4.120 0.105 0.000 0.308 167 V C -0.581 175.508 176.094 -0.008 0.000 1.168 167 V CA -0.631 61.683 62.300 0.024 0.000 1.015 167 V CB 2.341 34.156 31.823 -0.013 0.000 1.050 167 V HN 0.597 nan 8.190 nan 0.000 0.433 168 V N 3.643 123.543 119.914 -0.024 0.000 2.318 168 V HA 0.424 4.607 4.120 0.105 0.000 0.271 168 V C 0.138 176.173 176.094 -0.098 0.000 1.030 168 V CA -0.216 62.064 62.300 -0.034 0.000 0.844 168 V CB 0.350 32.171 31.823 -0.003 0.000 1.015 168 V HN 1.010 nan 8.190 nan 0.000 0.460 169 c N 6.054 124.539 118.600 -0.192 0.000 2.580 169 c HA 0.380 5.013 4.570 0.105 0.000 0.371 169 c C 0.923 174.893 174.090 -0.200 0.000 1.308 169 c CA -0.585 55.524 56.329 -0.367 0.000 2.428 169 c CB 0.223 42.131 42.510 -1.002 0.000 2.529 169 c HN 0.971 nan 8.230 nan 0.000 0.657 170 R N 1.203 121.595 120.500 -0.181 0.000 2.351 170 R HA 0.257 4.660 4.340 0.105 0.000 0.318 170 R C 0.757 177.114 176.300 0.095 0.000 1.055 170 R CA 0.343 56.417 56.100 -0.043 0.000 0.968 170 R CB 0.302 30.569 30.300 -0.056 0.000 0.974 170 R HN 0.932 nan 8.270 nan 0.000 0.439 171 A N 4.578 127.471 122.820 0.121 0.000 1.975 171 A HA 0.128 4.511 4.320 0.105 0.000 0.215 171 A C 0.891 178.538 177.584 0.105 0.000 1.170 171 A CA 0.860 53.004 52.037 0.179 0.000 0.656 171 A CB 0.047 19.121 19.000 0.123 0.000 0.821 171 A HN 0.774 nan 8.150 nan 0.000 0.449 172 A N 0.677 123.531 122.820 0.057 0.000 2.407 172 A HA 0.533 4.916 4.320 0.105 0.000 0.248 172 A C -2.423 175.170 177.584 0.014 0.000 1.082 172 A CA -1.306 50.747 52.037 0.028 0.000 0.785 172 A CB -0.468 18.539 19.000 0.011 0.000 1.020 172 A HN 0.214 nan 8.150 nan 0.000 0.489 173 P HA 0.066 nan 4.420 nan 0.000 0.264 173 P C -0.443 176.820 177.300 -0.061 0.000 1.183 173 P CA -0.000 63.095 63.100 -0.008 0.000 0.763 173 P CB 0.147 31.857 31.700 0.017 0.000 0.807 174 c N 5.784 124.273 118.600 -0.185 0.000 2.652 174 c HA 0.224 4.857 4.570 0.105 0.000 0.412 174 c C -1.695 172.328 174.090 -0.112 0.000 1.294 174 c CA -0.742 55.402 56.329 -0.309 0.000 2.127 174 c CB -0.602 41.356 42.510 -0.920 0.000 2.691 174 c HN 0.540 nan 8.230 nan 0.000 0.615 175 P HA 0.189 nan 4.420 nan 0.000 0.271 175 P C -0.890 176.509 177.300 0.166 0.000 1.216 175 P CA -0.013 63.123 63.100 0.059 0.000 0.776 175 P CB 0.263 31.986 31.700 0.038 0.000 0.881 176 V N 5.781 125.780 119.914 0.143 0.000 2.368 176 V HA 0.217 4.399 4.120 0.105 0.000 0.266 176 V C -1.784 174.358 176.094 0.080 0.000 1.045 176 V CA -1.404 60.979 62.300 0.138 0.000 0.899 176 V CB 0.278 32.157 31.823 0.093 0.000 1.006 176 V HN 0.587 nan 8.190 nan 0.000 0.470 177 P HA 0.149 nan 4.420 nan 0.000 0.268 177 P C 0.925 178.244 177.300 0.032 0.000 1.204 177 P CA -0.035 63.095 63.100 0.050 0.000 0.768 177 P CB 0.759 32.487 31.700 0.047 0.000 0.842 178 S N 0.462 116.178 115.700 0.027 0.000 2.335 178 S HA -0.053 4.479 4.470 0.105 0.000 0.217 178 S C 1.076 175.685 174.600 0.016 0.000 1.032 178 S CA 0.510 58.721 58.200 0.019 0.000 0.985 178 S CB -0.506 62.705 63.200 0.018 0.000 0.896 178 S HN 0.484 nan 8.310 nan 0.000 0.445 179 S N 3.077 118.787 115.700 0.016 0.000 2.525 179 S HA 0.585 5.118 4.470 0.105 0.000 0.278 179 S C -2.443 172.166 174.600 0.015 0.000 1.234 179 S CA -1.657 56.551 58.200 0.014 0.000 1.058 179 S CB 0.348 63.556 63.200 0.013 0.000 0.983 179 S HN 0.197 nan 8.310 nan 0.000 0.495 180 P HA 0.462 nan 4.420 nan 0.000 0.286 180 P C 0.701 178.010 177.300 0.016 0.000 1.293 180 P CA 0.171 63.279 63.100 0.012 0.000 0.770 180 P CB 0.108 31.813 31.700 0.008 0.000 1.206 181 G N -1.404 107.407 108.800 0.018 0.000 2.176 181 G HA2 -0.233 3.789 3.960 0.105 0.000 0.232 181 G HA3 -0.233 3.789 3.960 0.105 0.000 0.232 181 G C 0.666 175.583 174.900 0.028 0.000 0.986 181 G CA 0.026 45.139 45.100 0.022 0.000 0.643 181 G HN 0.538 nan 8.290 nan 0.000 0.522 182 Q N -0.159 119.658 119.800 0.029 0.000 2.247 182 Q HA 0.202 4.605 4.340 0.105 0.000 0.211 182 Q C 0.340 176.365 176.000 0.043 0.000 0.861 182 Q CA -0.034 55.791 55.803 0.037 0.000 0.949 182 Q CB 0.450 29.213 28.738 0.041 0.000 1.115 182 Q HN 0.689 nan 8.270 nan 0.000 0.507 183 E N 0.971 121.192 120.200 0.035 0.000 2.415 183 E HA 0.165 4.578 4.350 0.105 0.000 0.262 183 E C -0.797 175.835 176.600 0.053 0.000 1.038 183 E CA 0.633 57.054 56.400 0.035 0.000 0.921 183 E CB 0.564 30.276 29.700 0.021 0.000 0.950 183 E HN 0.094 nan 8.360 nan 0.000 0.438 184 L N 1.544 122.805 121.223 0.065 0.000 2.431 184 L HA 0.410 4.813 4.340 0.105 0.000 0.266 184 L C -1.159 175.734 176.870 0.038 0.000 0.978 184 L CA -1.066 53.811 54.840 0.062 0.000 0.822 184 L CB 2.036 44.150 42.059 0.091 0.000 1.310 184 L HN 0.588 nan 8.230 nan 0.000 0.409 185 c N 2.696 121.240 118.600 -0.093 0.000 2.251 185 c HA 0.756 5.389 4.570 0.105 0.000 0.323 185 c C 1.002 175.019 174.090 -0.121 0.000 1.241 185 c CA -0.486 55.728 56.329 -0.193 0.000 1.601 185 c CB -0.365 41.814 42.510 -0.551 0.000 2.251 185 c HN 0.921 nan 8.230 nan 0.000 0.488 186 G N 4.645 113.480 108.800 0.058 0.000 2.651 186 G HA2 0.115 4.138 3.960 0.105 0.000 0.260 186 G HA3 0.115 4.138 3.960 0.105 0.000 0.260 186 G C 0.787 175.698 174.900 0.019 0.000 1.216 186 G CA -0.281 44.881 45.100 0.103 0.000 0.913 186 G HN 0.818 nan 8.290 nan 0.000 0.535 187 N N 0.494 119.213 118.700 0.032 0.000 2.459 187 N HA -0.114 4.689 4.740 0.105 0.000 0.181 187 N C 1.668 177.195 175.510 0.029 0.000 1.046 187 N CA 0.928 53.990 53.050 0.020 0.000 0.904 187 N CB -0.060 38.440 38.487 0.021 0.000 0.964 187 N HN 0.643 nan 8.380 nan 0.000 0.444 188 N N 0.771 119.502 118.700 0.053 0.000 2.449 188 N HA -0.046 4.757 4.740 0.105 0.000 0.191 188 N C -0.163 175.356 175.510 0.014 0.000 1.161 188 N CA 0.084 53.161 53.050 0.046 0.000 0.863 188 N CB -0.380 38.156 38.487 0.081 0.000 0.980 188 N HN -0.111 nan 8.380 nan 0.000 0.458 189 N N -1.287 117.412 118.700 -0.003 0.000 2.800 189 N HA -0.136 4.666 4.740 0.105 0.000 0.250 189 N C -1.189 174.273 175.510 -0.080 0.000 1.078 189 N CA 0.661 53.691 53.050 -0.034 0.000 0.804 189 N CB -1.600 36.877 38.487 -0.016 0.000 1.135 189 N HN 0.212 nan 8.380 nan 0.000 0.565 190 V N 0.827 120.665 119.914 -0.126 0.000 2.539 190 V HA 0.308 4.491 4.120 0.105 0.000 0.292 190 V C 0.935 176.783 176.094 -0.411 0.000 1.045 190 V CA -0.316 61.799 62.300 -0.309 0.000 0.945 190 V CB 1.938 33.469 31.823 -0.487 0.000 0.993 190 V HN 0.080 nan 8.190 nan 0.000 0.464 191 T N 4.697 119.026 114.554 -0.376 0.000 2.729 191 T HA 0.452 4.865 4.350 0.105 0.000 0.296 191 T C -0.712 173.748 174.700 -0.400 0.000 0.928 191 T CA 0.203 62.136 62.100 -0.279 0.000 1.045 191 T CB -0.205 68.574 68.868 -0.149 0.000 0.902 191 T HN 0.429 nan 8.240 nan 0.000 0.500 192 Y N 2.547 122.823 120.300 -0.040 0.000 2.341 192 Y HA 0.351 4.963 4.550 0.105 0.000 0.337 192 Y C 1.618 177.474 175.900 -0.073 0.000 1.014 192 Y CA -1.203 56.875 58.100 -0.036 0.000 1.111 192 Y CB 0.759 39.231 38.460 0.019 0.000 1.194 192 Y HN 0.590 nan 8.280 nan 0.000 0.462 193 I N -0.480 120.054 120.570 -0.061 0.000 3.111 193 I HA 0.064 4.296 4.170 0.105 0.000 0.272 193 I C 0.345 176.457 176.117 -0.007 0.000 1.268 193 I CA 0.294 61.518 61.300 -0.127 0.000 1.467 193 I CB -0.302 37.527 38.000 -0.284 0.000 1.087 193 I HN 0.443 nan 8.210 nan 0.000 0.467 194 S N -0.879 114.897 115.700 0.127 0.000 2.611 194 S HA 0.352 4.885 4.470 0.105 0.000 0.268 194 S C 0.472 175.169 174.600 0.163 0.000 1.156 194 S CA -0.197 58.110 58.200 0.178 0.000 0.817 194 S CB 1.491 64.835 63.200 0.241 0.000 1.122 194 S HN 0.061 nan 8.310 nan 0.000 0.466 195 S N 0.297 116.049 115.700 0.087 0.000 2.359 195 S HA -0.164 4.369 4.470 0.105 0.000 0.224 195 S C 2.111 176.714 174.600 0.004 0.000 1.035 195 S CA 1.400 59.617 58.200 0.027 0.000 1.018 195 S CB -1.215 61.991 63.200 0.010 0.000 0.876 195 S HN 0.879 nan 8.310 nan 0.000 0.448 196 c N 2.292 120.901 118.600 0.016 0.000 2.398 196 c HA -0.185 4.447 4.570 0.105 0.000 0.276 196 c C 2.508 176.555 174.090 -0.071 0.000 1.222 196 c CA 1.387 57.687 56.329 -0.049 0.000 1.746 196 c CB -1.557 40.906 42.510 -0.080 0.000 2.039 196 c HN 0.638 nan 8.230 nan 0.000 0.470 197 H N -0.359 118.717 119.070 0.010 0.000 2.352 197 H HA -0.145 4.474 4.556 0.105 0.000 0.299 197 H C 2.299 177.587 175.328 -0.067 0.000 1.097 197 H CA 2.469 58.547 56.048 0.049 0.000 1.311 197 H CB -0.331 29.515 29.762 0.141 0.000 1.377 197 H HN 0.531 nan 8.280 nan 0.000 0.504 198 M N 0.081 119.628 119.600 -0.089 0.000 2.254 198 M HA -0.135 4.408 4.480 0.105 0.000 0.265 198 M C 1.893 177.988 176.300 -0.341 0.000 1.066 198 M CA 1.392 56.376 55.300 -0.527 0.000 1.123 198 M CB 0.170 32.503 32.600 -0.446 0.000 1.388 198 M HN 0.126 nan 8.290 nan 0.000 0.425 199 R N -0.340 120.050 120.500 -0.184 0.000 2.075 199 R HA -0.183 4.219 4.340 0.105 0.000 0.232 199 R C 2.296 178.499 176.300 -0.162 0.000 1.126 199 R CA 1.951 57.957 56.100 -0.157 0.000 0.963 199 R CB -0.500 29.728 30.300 -0.120 0.000 0.858 199 R HN 0.534 nan 8.270 nan 0.000 0.435 200 Q N 0.335 120.061 119.800 -0.123 0.000 2.061 200 Q HA -0.181 4.221 4.340 0.105 0.000 0.204 200 Q C 2.043 178.054 176.000 0.018 0.000 0.984 200 Q CA 1.896 57.651 55.803 -0.080 0.000 0.846 200 Q CB -0.108 28.651 28.738 0.035 0.000 0.902 200 Q HN 0.391 nan 8.270 nan 0.000 0.421 201 A N -0.138 122.702 122.820 0.032 0.000 1.898 201 A HA -0.166 4.216 4.320 0.105 0.000 0.216 201 A C 2.244 179.838 177.584 0.017 0.000 1.181 201 A CA 1.875 53.969 52.037 0.094 0.000 0.620 201 A CB -1.058 17.996 19.000 0.089 0.000 0.819 201 A HN 0.505 nan 8.150 nan 0.000 0.442 202 T N -0.899 113.590 114.554 -0.108 0.000 2.635 202 T HA -0.247 4.165 4.350 0.105 0.000 0.267 202 T C 1.978 176.630 174.700 -0.081 0.000 1.040 202 T CA 1.635 63.678 62.100 -0.097 0.000 1.156 202 T CB -0.884 67.902 68.868 -0.137 0.000 0.863 202 T HN 0.616 nan 8.240 nan 0.000 0.430 203 c N 0.484 118.991 118.600 -0.155 0.000 2.429 203 c HA -0.004 4.628 4.570 0.105 0.000 0.277 203 c C 2.367 176.323 174.090 -0.224 0.000 1.262 203 c CA 0.330 56.514 56.329 -0.242 0.000 1.733 203 c CB -1.683 40.592 42.510 -0.391 0.000 2.010 203 c HN 0.607 nan 8.230 nan 0.000 0.483 204 F N -0.086 119.851 119.950 -0.020 0.000 2.502 204 F HA 0.012 4.602 4.527 0.105 0.000 0.298 204 F C 1.973 177.770 175.800 -0.005 0.000 1.111 204 F CA 0.370 58.365 58.000 -0.009 0.000 1.445 204 F CB -0.221 38.778 39.000 -0.002 0.000 1.081 204 F HN 0.202 nan 8.300 nan 0.000 0.558 205 L N -0.156 121.152 121.223 0.141 0.000 2.270 205 L HA 0.234 4.636 4.340 0.105 0.000 0.210 205 L C 1.847 178.747 176.870 0.049 0.000 1.104 205 L CA 1.612 56.503 54.840 0.086 0.000 0.804 205 L CB -0.544 41.554 42.059 0.064 0.000 0.937 205 L HN 0.228 nan 8.230 nan 0.000 0.450 206 G N -0.309 108.507 108.800 0.026 0.000 2.176 206 G HA2 -0.259 3.763 3.960 0.105 0.000 0.232 206 G HA3 -0.259 3.763 3.960 0.105 0.000 0.232 206 G C 0.409 175.312 174.900 0.005 0.000 0.986 206 G CA 0.237 45.345 45.100 0.013 0.000 0.643 206 G HN 0.659 nan 8.290 nan 0.000 0.522 207 R N -1.107 119.392 120.500 -0.002 0.000 2.690 207 R HA 0.632 5.035 4.340 0.105 0.000 0.269 207 R C -0.640 175.651 176.300 -0.015 0.000 1.037 207 R CA -0.248 55.851 56.100 -0.003 0.000 0.877 207 R CB 0.236 30.541 30.300 0.008 0.000 1.255 207 R HN 0.198 nan 8.270 nan 0.000 0.467 208 S N 1.358 117.047 115.700 -0.018 0.000 2.537 208 S HA 0.151 4.684 4.470 0.105 0.000 0.286 208 S C 1.233 175.824 174.600 -0.016 0.000 1.299 208 S CA -0.302 57.882 58.200 -0.026 0.000 1.067 208 S CB 0.369 63.556 63.200 -0.023 0.000 0.864 208 S HN 0.484 nan 8.310 nan 0.000 0.494 209 I N 1.990 122.544 120.570 -0.027 0.000 2.499 209 I HA 0.241 4.474 4.170 0.105 0.000 0.243 209 I C 1.257 177.371 176.117 -0.004 0.000 1.085 209 I CA 0.566 61.863 61.300 -0.006 0.000 1.422 209 I CB -0.605 37.393 38.000 -0.004 0.000 1.165 209 I HN 0.834 nan 8.210 nan 0.000 0.440 210 G N 1.445 110.230 108.800 -0.025 0.000 2.722 210 G HA2 -0.112 3.911 3.960 0.105 0.000 0.686 210 G HA3 -0.112 3.911 3.960 0.105 0.000 0.686 210 G C -0.505 174.391 174.900 -0.006 0.000 1.282 210 G CA -0.380 44.711 45.100 -0.016 0.000 0.817 210 G HN 0.522 nan 8.290 nan 0.000 0.605 211 V N 1.662 121.570 119.914 -0.009 0.000 2.432 211 V HA 0.670 4.853 4.120 0.105 0.000 0.271 211 V C 1.571 177.656 176.094 -0.015 0.000 1.046 211 V CA 0.471 62.764 62.300 -0.012 0.000 0.945 211 V CB 1.411 33.230 31.823 -0.007 0.000 0.992 211 V HN 1.091 nan 8.190 nan 0.000 0.471 212 R N 3.151 123.619 120.500 -0.054 0.000 2.062 212 R HA 0.057 4.459 4.340 0.105 0.000 0.231 212 R C 0.485 176.808 176.300 0.040 0.000 1.136 212 R CA 1.867 57.950 56.100 -0.028 0.000 0.948 212 R CB 0.050 30.316 30.300 -0.058 0.000 0.845 212 R HN 1.070 nan 8.270 nan 0.000 0.430 213 H N -4.315 114.773 119.070 0.030 0.000 2.981 213 H HA 0.587 5.205 4.556 0.105 0.000 0.327 213 H C -1.376 173.969 175.328 0.029 0.000 1.342 213 H CA -0.602 55.460 56.048 0.024 0.000 1.123 213 H CB 0.852 30.624 29.762 0.018 0.000 1.851 213 H HN 0.111 nan 8.280 nan 0.000 0.531 214 A N 0.643 123.594 122.820 0.218 0.000 2.327 214 A HA 0.642 5.025 4.320 0.105 0.000 0.255 214 A C 1.168 178.898 177.584 0.244 0.000 1.099 214 A CA 0.384 52.513 52.037 0.153 0.000 0.801 214 A CB -0.935 18.125 19.000 0.101 0.000 1.062 214 A HN 1.968 nan 8.150 nan 0.000 0.496 215 G N -0.436 108.446 108.800 0.136 0.000 2.860 215 G HA2 0.030 4.053 3.960 0.105 0.000 0.553 215 G HA3 0.030 4.053 3.960 0.105 0.000 0.553 215 G C 0.221 175.201 174.900 0.134 0.000 1.439 215 G CA -0.147 45.028 45.100 0.124 0.000 0.879 215 G HN 1.447 nan 8.290 nan 0.000 0.545 216 S N -0.926 114.832 115.700 0.097 0.000 2.566 216 S HA 0.299 4.832 4.470 0.105 0.000 0.280 216 S C 1.200 175.890 174.600 0.149 0.000 1.343 216 S CA 0.288 58.530 58.200 0.069 0.000 1.036 216 S CB 0.110 63.330 63.200 0.034 0.000 0.866 216 S HN 0.937 nan 8.310 nan 0.000 0.526 217 c N 2.662 121.299 118.600 0.062 0.000 2.700 217 c HA 0.629 5.261 4.570 0.105 0.000 0.397 217 c C 1.189 175.332 174.090 0.088 0.000 1.301 217 c CA 0.149 56.533 56.329 0.092 0.000 2.219 217 c CB -0.990 41.519 42.510 -0.002 0.000 2.699 217 c HN 1.200 nan 8.230 nan 0.000 0.669 218 A N 0.000 122.879 122.820 0.098 0.000 2.254 218 A HA 0.000 4.383 4.320 0.105 0.000 0.244 218 A CA 0.000 52.066 52.037 0.048 0.000 0.836 218 A CB 0.000 19.014 19.000 0.024 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486