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 2qbk_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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 E N 3.306 123.492 120.200 -0.024 0.000 2.210 2 E HA 0.635 4.985 4.350 -0.000 0.000 0.266 2 E C -1.658 174.896 176.600 -0.077 0.000 0.883 2 E CA -0.360 56.012 56.400 -0.047 0.000 0.761 2 E CB 2.049 31.731 29.700 -0.029 0.000 1.156 2 E HN 0.679 nan 8.360 nan 0.000 0.412 3 L N 3.680 124.838 121.223 -0.108 0.000 2.319 3 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 3 L C -0.456 176.359 176.870 -0.091 0.000 1.005 3 L CA -0.918 53.844 54.840 -0.129 0.000 0.828 3 L CB 1.678 43.604 42.059 -0.222 0.000 1.227 3 L HN 0.274 nan 8.230 nan 0.000 0.415 4 V N 5.325 125.198 119.914 -0.069 0.000 2.493 4 V HA -0.057 4.063 4.120 -0.000 0.000 0.292 4 V C 1.520 177.581 176.094 -0.054 0.000 1.016 4 V CA -0.022 62.247 62.300 -0.052 0.000 1.097 4 V CB 0.892 32.691 31.823 -0.040 0.000 0.947 4 V HN 0.594 nan 8.190 nan 0.000 0.479 5 L N 5.544 126.739 121.223 -0.048 0.000 2.855 5 L HA 0.030 4.370 4.340 -0.000 0.000 0.257 5 L C 1.666 178.513 176.870 -0.039 0.000 1.206 5 L CA 0.596 55.410 54.840 -0.044 0.000 1.042 5 L CB -1.018 41.018 42.059 -0.038 0.000 1.321 5 L HN 0.904 nan 8.230 nan 0.000 0.417 6 K N 0.604 120.982 120.400 -0.037 0.000 1.824 6 K HA -0.384 3.936 4.320 -0.000 0.000 0.120 6 K C 1.175 177.755 176.600 -0.035 0.000 1.268 6 K CA 2.414 58.681 56.287 -0.034 0.000 0.420 6 K CB -1.020 31.460 32.500 -0.034 0.000 0.586 6 K HN 0.553 nan 8.250 nan 0.000 0.907 7 D N 0.325 120.701 120.400 -0.040 0.000 2.230 7 D HA -0.240 4.400 4.640 -0.000 0.000 0.189 7 D C 1.712 177.990 176.300 -0.036 0.000 1.006 7 D CA 2.860 56.836 54.000 -0.041 0.000 0.853 7 D CB -1.125 39.642 40.800 -0.054 0.000 0.959 7 D HN 0.631 nan 8.370 nan 0.000 0.449 8 A N -0.561 122.237 122.820 -0.037 0.000 1.986 8 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 8 A C 1.489 179.056 177.584 -0.028 0.000 1.171 8 A CA 2.350 54.368 52.037 -0.031 0.000 0.640 8 A CB -0.886 18.096 19.000 -0.031 0.000 0.811 8 A HN 0.327 nan 8.150 nan 0.000 0.451 9 Q N -1.687 118.096 119.800 -0.029 0.000 2.481 9 Q HA -0.144 4.196 4.340 -0.000 0.000 0.272 9 Q C 0.606 176.591 176.000 -0.026 0.000 1.157 9 Q CA 0.875 56.662 55.803 -0.027 0.000 0.935 9 Q CB -2.132 26.592 28.738 -0.023 0.000 1.338 9 Q HN 0.551 nan 8.270 nan 0.000 0.494 10 S N -1.160 114.524 115.700 -0.027 0.000 2.614 10 S HA 0.596 5.066 4.470 -0.000 0.000 0.230 10 S C 0.674 175.257 174.600 -0.029 0.000 0.952 10 S CA 0.233 58.418 58.200 -0.025 0.000 0.949 10 S CB 0.316 63.502 63.200 -0.023 0.000 0.786 10 S HN 0.944 nan 8.310 nan 0.000 0.478 11 A N 1.057 123.857 122.820 -0.034 0.000 6.366 11 A HA -0.110 4.210 4.320 -0.000 0.000 0.248 11 A C 0.437 177.991 177.584 -0.050 0.000 2.181 11 A CA 0.601 52.614 52.037 -0.040 0.000 0.702 11 A CB -1.171 17.809 19.000 -0.032 0.000 1.003 11 A HN 0.405 nan 8.150 nan 0.000 0.367 12 L N -2.379 118.809 121.223 -0.058 0.000 2.195 12 L HA 0.252 4.592 4.340 -0.000 0.000 0.222 12 L C 0.826 177.662 176.870 -0.057 0.000 1.132 12 L CA 2.309 57.107 54.840 -0.070 0.000 1.159 12 L CB -0.930 41.059 42.059 -0.118 0.000 2.382 12 L HN 1.821 nan 8.230 nan 0.000 0.523 13 T N 0.802 115.322 114.554 -0.058 0.000 2.995 13 T HA -0.045 4.305 4.350 -0.000 0.000 0.456 13 T C -0.139 174.549 174.700 -0.021 0.000 0.777 13 T CA 0.725 62.806 62.100 -0.031 0.000 2.404 13 T CB -1.955 66.904 68.868 -0.015 0.000 1.682 13 T HN 0.390 nan 8.240 nan 0.000 0.624 14 V N -1.446 118.452 119.914 -0.026 0.000 3.284 14 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 14 V C 0.800 176.983 176.094 0.149 0.000 1.190 14 V CA -0.772 61.557 62.300 0.049 0.000 1.038 14 V CB 2.040 33.800 31.823 -0.105 0.000 1.198 14 V HN 0.654 nan 8.190 nan 0.000 0.465 15 S N -0.454 115.414 115.700 0.280 0.000 2.481 15 S HA 0.154 4.624 4.470 -0.000 0.000 0.276 15 S C 0.831 175.562 174.600 0.219 0.000 1.247 15 S CA 0.152 58.467 58.200 0.192 0.000 1.053 15 S CB 0.156 63.426 63.200 0.117 0.000 0.925 15 S HN 0.978 nan 8.310 nan 0.000 0.491 16 E N 3.018 123.294 120.200 0.127 0.000 2.472 16 E HA -0.071 4.279 4.350 -0.000 0.000 0.200 16 E C 0.863 177.505 176.600 0.070 0.000 1.046 16 E CA 1.008 57.473 56.400 0.109 0.000 0.871 16 E CB 0.105 29.845 29.700 0.066 0.000 0.806 16 E HN 0.772 nan 8.360 nan 0.000 0.533 17 T N -1.261 113.314 114.554 0.036 0.000 3.044 17 T HA -0.067 4.283 4.350 -0.000 0.000 0.255 17 T C 1.750 176.401 174.700 -0.081 0.000 1.073 17 T CA 1.135 63.227 62.100 -0.014 0.000 1.125 17 T CB 0.210 69.067 68.868 -0.019 0.000 0.908 17 T HN 0.251 nan 8.240 nan 0.000 0.480 18 T N -1.182 113.280 114.554 -0.154 0.000 3.069 18 T HA 0.314 4.664 4.350 -0.000 0.000 0.252 18 T C 0.569 174.805 174.700 -0.773 0.000 1.053 18 T CA -0.224 61.609 62.100 -0.445 0.000 0.964 18 T CB -0.281 68.243 68.868 -0.574 0.000 1.005 18 T HN 0.257 nan 8.240 nan 0.000 0.532 19 F N -0.380 119.567 119.950 -0.005 0.000 3.031 19 F HA 0.516 5.043 4.527 -0.000 0.000 0.365 19 F C 1.854 177.657 175.800 0.004 0.000 1.128 19 F CA -0.593 57.405 58.000 -0.002 0.000 1.068 19 F CB 0.511 39.508 39.000 -0.005 0.000 1.280 19 F HN 0.262 nan 8.300 nan 0.000 0.529 20 G N -0.362 108.516 108.800 0.130 0.000 2.748 20 G HA2 0.077 4.037 3.960 -0.000 0.000 0.204 20 G HA3 0.077 4.037 3.960 -0.000 0.000 0.204 20 G C 0.545 175.480 174.900 0.058 0.000 1.095 20 G CA -0.278 44.877 45.100 0.091 0.000 0.775 20 G HN 0.018 nan 8.290 nan 0.000 0.531 21 R N 1.975 122.495 120.500 0.033 0.000 2.474 21 R HA -0.012 4.328 4.340 -0.000 0.000 0.275 21 R C -0.437 175.897 176.300 0.057 0.000 0.945 21 R CA 0.591 56.706 56.100 0.024 0.000 1.115 21 R CB -0.075 30.220 30.300 -0.008 0.000 0.874 21 R HN 0.423 nan 8.270 nan 0.000 0.421 22 D N 3.127 123.562 120.400 0.058 0.000 2.329 22 D HA 0.109 4.749 4.640 -0.000 0.000 0.246 22 D C -0.310 176.077 176.300 0.146 0.000 1.111 22 D CA -0.513 53.544 54.000 0.095 0.000 0.941 22 D CB 0.262 41.104 40.800 0.070 0.000 1.169 22 D HN 0.338 nan 8.370 nan 0.000 0.441 23 F N 0.789 120.739 119.950 0.001 0.000 2.572 23 F HA 0.113 4.640 4.527 -0.000 0.000 0.370 23 F C 0.691 176.493 175.800 0.002 0.000 1.103 23 F CA -0.158 57.843 58.000 0.002 0.000 1.286 23 F CB 0.249 39.253 39.000 0.007 0.000 1.105 23 F HN 0.457 nan 8.300 nan 0.000 0.583 24 N N 4.262 122.625 118.700 -0.562 0.000 2.696 24 N HA 0.045 4.785 4.740 -0.000 0.000 0.308 24 N C 1.029 176.146 175.510 -0.654 0.000 1.915 24 N CA -0.086 52.707 53.050 -0.428 0.000 0.906 24 N CB 0.112 38.460 38.487 -0.233 0.000 1.284 24 N HN 0.881 nan 8.380 nan 0.000 0.488 25 E N 1.167 120.801 120.200 -0.944 0.000 2.240 25 E HA -0.373 3.977 4.350 -0.000 0.000 0.236 25 E C 1.707 178.152 176.600 -0.258 0.000 1.085 25 E CA 2.521 58.539 56.400 -0.638 0.000 0.979 25 E CB -0.079 29.532 29.700 -0.148 0.000 0.845 25 E HN 0.624 nan 8.360 nan 0.000 0.483 26 A N 0.562 123.284 122.820 -0.163 0.000 1.870 26 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 26 A C 2.175 179.748 177.584 -0.018 0.000 1.224 26 A CA 2.096 54.095 52.037 -0.065 0.000 0.650 26 A CB -1.182 17.781 19.000 -0.062 0.000 0.836 26 A HN 0.437 nan 8.150 nan 0.000 0.454 27 L N 0.414 121.588 121.223 -0.082 0.000 1.941 27 L HA -0.234 4.106 4.340 -0.000 0.000 0.224 27 L C 2.631 179.478 176.870 -0.038 0.000 1.081 27 L CA 3.144 57.948 54.840 -0.059 0.000 0.784 27 L CB -0.997 41.005 42.059 -0.096 0.000 0.894 27 L HN 0.604 nan 8.230 nan 0.000 0.436 28 V N -2.099 117.754 119.914 -0.101 0.000 2.363 28 V HA -0.402 3.718 4.120 -0.000 0.000 0.254 28 V C 2.488 178.596 176.094 0.023 0.000 1.074 28 V CA 2.479 64.752 62.300 -0.046 0.000 1.069 28 V CB -1.713 30.065 31.823 -0.075 0.000 0.659 28 V HN 0.837 nan 8.190 nan 0.000 0.455 29 H N 0.847 119.890 119.070 -0.045 0.000 2.290 29 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 29 H C 2.292 177.631 175.328 0.019 0.000 1.087 29 H CA 2.370 58.420 56.048 0.003 0.000 1.291 29 H CB -0.334 29.424 29.762 -0.007 0.000 1.369 29 H HN 0.580 nan 8.280 nan 0.000 0.492 30 Q N 0.209 120.042 119.800 0.054 0.000 2.557 30 Q HA -0.045 4.295 4.340 -0.000 0.000 0.217 30 Q C 0.830 176.827 176.000 -0.004 0.000 0.978 30 Q CA 0.763 56.574 55.803 0.014 0.000 0.950 30 Q CB 0.258 29.035 28.738 0.066 0.000 0.991 30 Q HN 0.477 nan 8.270 nan 0.000 0.533 31 V N -1.186 118.725 119.914 -0.005 0.000 3.013 31 V HA -0.091 4.029 4.120 -0.000 0.000 0.238 31 V C 2.044 178.176 176.094 0.064 0.000 1.161 31 V CA 0.960 63.293 62.300 0.055 0.000 1.170 31 V CB 0.487 32.357 31.823 0.078 0.000 0.917 31 V HN 0.362 nan 8.190 nan 0.000 0.478 32 V N -1.193 118.723 119.914 0.002 0.000 2.343 32 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 32 V C 2.152 178.257 176.094 0.017 0.000 1.051 32 V CA 2.096 64.405 62.300 0.014 0.000 1.036 32 V CB -1.037 30.776 31.823 -0.016 0.000 0.654 32 V HN 0.288 nan 8.190 nan 0.000 0.451 33 V N 1.064 120.916 119.914 -0.104 0.000 2.453 33 V HA -0.049 4.071 4.120 -0.000 0.000 0.247 33 V C 3.089 179.179 176.094 -0.007 0.000 1.048 33 V CA 1.793 64.042 62.300 -0.086 0.000 1.049 33 V CB -1.150 30.560 31.823 -0.187 0.000 0.672 33 V HN 0.630 nan 8.190 nan 0.000 0.457 34 A N -1.232 121.594 122.820 0.010 0.000 2.024 34 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 34 A C 2.101 179.717 177.584 0.054 0.000 1.164 34 A CA 1.959 54.015 52.037 0.032 0.000 0.643 34 A CB -0.619 18.409 19.000 0.046 0.000 0.806 34 A HN 0.654 nan 8.150 nan 0.000 0.451 35 Y N -0.576 119.715 120.300 -0.014 0.000 2.503 35 Y HA 0.301 4.851 4.550 -0.000 0.000 0.278 35 Y C 2.478 178.372 175.900 -0.011 0.000 1.111 35 Y CA 0.293 58.392 58.100 -0.003 0.000 1.270 35 Y CB -0.167 38.306 38.460 0.023 0.000 1.063 35 Y HN 0.302 nan 8.280 nan 0.000 0.548 36 A N 1.058 123.951 122.820 0.121 0.000 1.865 36 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 36 A C 1.820 179.386 177.584 -0.030 0.000 1.191 36 A CA 1.285 53.355 52.037 0.054 0.000 0.623 36 A CB -1.406 17.606 19.000 0.020 0.000 0.826 36 A HN 0.427 nan 8.150 nan 0.000 0.444 37 A N -2.975 119.819 122.820 -0.042 0.000 2.256 37 A HA 0.459 4.779 4.320 -0.000 0.000 0.276 37 A C 1.987 179.505 177.584 -0.109 0.000 1.259 37 A CA 0.566 52.567 52.037 -0.061 0.000 0.813 37 A CB -0.921 18.082 19.000 0.005 0.000 1.200 37 A HN 2.081 nan 8.150 nan 0.000 0.506 38 G N -2.102 106.651 108.800 -0.077 0.000 2.480 38 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.246 38 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.246 38 G C 1.277 176.091 174.900 -0.143 0.000 1.073 38 G CA 1.527 46.554 45.100 -0.122 0.000 0.643 38 G HN 1.995 nan 8.290 nan 0.000 0.525 39 A N 0.009 122.731 122.820 -0.162 0.000 2.218 39 A HA 0.482 4.802 4.320 -0.000 0.000 0.209 39 A C 1.429 178.958 177.584 -0.093 0.000 1.168 39 A CA 0.625 52.586 52.037 -0.127 0.000 0.804 39 A CB 0.017 18.951 19.000 -0.110 0.000 0.834 39 A HN 0.300 nan 8.150 nan 0.000 0.482 40 R N 1.139 121.571 120.500 -0.114 0.000 2.347 40 R HA 0.154 4.494 4.340 -0.000 0.000 0.304 40 R C -0.248 176.015 176.300 -0.063 0.000 1.072 40 R CA 0.081 56.084 56.100 -0.161 0.000 0.980 40 R CB 0.432 30.488 30.300 -0.407 0.000 0.986 40 R HN 0.623 nan 8.270 nan 0.000 0.448 41 Q N 1.912 121.683 119.800 -0.047 0.000 2.290 41 Q HA 0.309 4.649 4.340 -0.000 0.000 0.259 41 Q C 0.663 176.689 176.000 0.044 0.000 0.941 41 Q CA -0.406 55.401 55.803 0.005 0.000 0.912 41 Q CB 1.485 30.220 28.738 -0.005 0.000 1.244 41 Q HN 0.770 nan 8.270 nan 0.000 0.441 42 G N 1.997 110.846 108.800 0.082 0.000 2.887 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.189 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.189 42 G C 0.052 174.990 174.900 0.062 0.000 1.467 42 G CA 1.008 46.169 45.100 0.102 0.000 0.818 42 G HN 1.341 nan 8.290 nan 0.000 0.641 43 T N -1.387 113.191 114.554 0.039 0.000 2.964 43 T HA -0.158 4.192 4.350 -0.000 0.000 0.458 43 T C -0.085 174.633 174.700 0.030 0.000 0.776 43 T CA 0.934 63.050 62.100 0.027 0.000 2.376 43 T CB -1.362 67.517 68.868 0.019 0.000 1.655 43 T HN 0.636 nan 8.240 nan 0.000 0.574 44 R N 1.438 121.957 120.500 0.030 0.000 2.686 44 R HA 0.848 5.188 4.340 -0.000 0.000 0.286 44 R C 0.979 177.293 176.300 0.024 0.000 0.969 44 R CA -0.190 55.929 56.100 0.032 0.000 0.898 44 R CB 1.936 32.261 30.300 0.042 0.000 1.183 44 R HN 0.667 nan 8.270 nan 0.000 0.456 45 A N 1.987 124.820 122.820 0.022 0.000 3.894 45 A HA 0.170 4.490 4.320 -0.000 0.000 0.155 45 A C -0.565 177.031 177.584 0.019 0.000 1.539 45 A CA 0.469 52.516 52.037 0.017 0.000 1.073 45 A CB -0.197 18.813 19.000 0.015 0.000 1.250 45 A HN 0.625 nan 8.150 nan 0.000 0.538 46 Q N -1.399 118.412 119.800 0.018 0.000 3.177 46 Q HA -0.099 4.241 4.340 -0.000 0.000 0.038 46 Q C -1.304 174.703 176.000 0.011 0.000 1.678 46 Q CA 1.027 56.842 55.803 0.019 0.000 0.268 46 Q CB -0.978 27.779 28.738 0.030 0.000 0.584 46 Q HN 0.702 nan 8.270 nan 0.000 0.322 47 K N 1.386 121.787 120.400 0.003 0.000 2.613 47 K HA 0.370 4.690 4.320 -0.000 0.000 0.248 47 K C 0.288 176.877 176.600 -0.018 0.000 0.959 47 K CA -0.198 56.085 56.287 -0.006 0.000 0.855 47 K CB 1.751 34.247 32.500 -0.006 0.000 1.143 47 K HN 0.749 nan 8.250 nan 0.000 0.437 48 T N -0.555 113.985 114.554 -0.024 0.000 2.663 48 T HA -0.036 4.314 4.350 -0.000 0.000 0.325 48 T C 1.181 175.847 174.700 -0.056 0.000 1.059 48 T CA -0.099 61.972 62.100 -0.047 0.000 1.039 48 T CB 0.484 69.325 68.868 -0.044 0.000 0.996 48 T HN 0.752 nan 8.240 nan 0.000 0.539 49 R N 0.395 120.846 120.500 -0.080 0.000 2.395 49 R HA 0.205 4.545 4.340 -0.000 0.000 0.203 49 R C 1.784 178.040 176.300 -0.074 0.000 1.076 49 R CA 0.788 56.835 56.100 -0.087 0.000 1.059 49 R CB -0.718 29.508 30.300 -0.122 0.000 0.860 49 R HN 0.610 nan 8.270 nan 0.000 0.476 50 A N 1.637 124.423 122.820 -0.056 0.000 1.909 50 A HA 0.014 4.334 4.320 -0.000 0.000 0.209 50 A C 1.839 179.403 177.584 -0.034 0.000 1.247 50 A CA 0.129 52.140 52.037 -0.044 0.000 0.660 50 A CB 0.041 19.019 19.000 -0.036 0.000 0.910 50 A HN 0.267 nan 8.150 nan 0.000 0.465 51 E N 0.820 121.004 120.200 -0.027 0.000 2.038 51 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 51 E C 0.600 177.188 176.600 -0.020 0.000 1.000 51 E CA 0.846 57.235 56.400 -0.019 0.000 0.803 51 E CB -1.205 28.487 29.700 -0.014 0.000 0.750 51 E HN 0.264 nan 8.360 nan 0.000 0.448 52 V N 3.437 123.337 119.914 -0.023 0.000 2.889 52 V HA -0.144 3.976 4.120 -0.000 0.000 0.293 52 V C 0.761 176.843 176.094 -0.019 0.000 1.273 52 V CA 1.371 63.659 62.300 -0.021 0.000 1.365 52 V CB -0.558 31.248 31.823 -0.028 0.000 0.837 52 V HN 0.351 nan 8.190 nan 0.000 0.492 53 T N 2.918 117.465 114.554 -0.012 0.000 2.978 53 T HA 0.566 4.916 4.350 -0.000 0.000 0.278 53 T C 0.379 175.073 174.700 -0.011 0.000 0.945 53 T CA 0.141 62.235 62.100 -0.010 0.000 1.070 53 T CB 0.398 69.262 68.868 -0.006 0.000 0.948 53 T HN 1.170 nan 8.240 nan 0.000 0.617 54 G N 0.924 109.714 108.800 -0.017 0.000 2.721 54 G HA2 0.601 4.561 3.960 -0.000 0.000 0.296 54 G HA3 0.601 4.561 3.960 -0.000 0.000 0.296 54 G C -1.248 173.638 174.900 -0.022 0.000 1.383 54 G CA -0.890 44.199 45.100 -0.018 0.000 0.788 54 G HN 0.642 nan 8.290 nan 0.000 0.500 55 S N -1.373 114.313 115.700 -0.024 0.000 2.565 55 S HA 0.536 5.006 4.470 -0.000 0.000 0.290 55 S C 1.484 176.061 174.600 -0.039 0.000 1.150 55 S CA 0.412 58.598 58.200 -0.024 0.000 1.058 55 S CB 1.228 64.420 63.200 -0.015 0.000 1.032 55 S HN 1.388 nan 8.310 nan 0.000 0.510 56 G N 2.647 111.427 108.800 -0.033 0.000 2.598 56 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.215 56 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.215 56 G C 0.576 175.451 174.900 -0.041 0.000 1.131 56 G CA 0.063 45.139 45.100 -0.041 0.000 0.785 56 G HN 0.738 nan 8.290 nan 0.000 0.539 57 K N 0.576 120.959 120.400 -0.029 0.000 2.485 57 K HA 0.102 4.422 4.320 -0.000 0.000 0.277 57 K C -0.589 175.970 176.600 -0.067 0.000 0.990 57 K CA 0.177 56.453 56.287 -0.018 0.000 0.994 57 K CB 0.261 32.760 32.500 -0.002 0.000 0.906 57 K HN -0.074 nan 8.250 nan 0.000 0.488 58 K N 5.342 125.700 120.400 -0.071 0.000 2.449 58 K HA 0.291 4.611 4.320 -0.000 0.000 0.257 58 K C -2.602 173.865 176.600 -0.222 0.000 0.989 58 K CA -2.011 54.119 56.287 -0.262 0.000 0.916 58 K CB 1.459 33.685 32.500 -0.457 0.000 1.136 58 K HN 0.344 nan 8.250 nan 0.000 0.439 59 P HA -0.040 nan 4.420 nan 0.000 0.257 59 P C -0.604 176.666 177.300 -0.050 0.000 1.227 59 P CA 0.155 63.231 63.100 -0.039 0.000 0.981 59 P CB 0.073 31.779 31.700 0.010 0.000 1.044 60 W N 2.083 123.405 121.300 0.036 0.000 1.931 60 W HA 0.341 5.001 4.660 -0.000 0.000 0.642 60 W C 0.805 177.343 176.519 0.032 0.000 1.377 60 W CA -0.729 56.634 57.345 0.030 0.000 1.021 60 W CB 0.473 29.941 29.460 0.013 0.000 3.491 60 W HN -0.047 nan 8.180 nan 0.000 0.756 61 R N 0.803 121.558 120.500 0.426 0.000 3.701 61 R HA -0.202 4.138 4.340 -0.000 0.000 0.350 61 R C 0.935 177.312 176.300 0.128 0.000 1.134 61 R CA 0.906 57.105 56.100 0.164 0.000 0.884 61 R CB -2.285 28.105 30.300 0.150 0.000 1.505 61 R HN 0.712 nan 8.270 nan 0.000 0.500 62 Q N 0.823 120.664 119.800 0.068 0.000 2.310 62 Q HA -0.264 4.076 4.340 -0.000 0.000 0.223 62 Q C -0.262 175.761 176.000 0.038 0.000 1.090 62 Q CA 2.736 58.504 55.803 -0.060 0.000 0.968 62 Q CB 0.014 28.349 28.738 -0.671 0.000 1.059 62 Q HN 0.527 nan 8.270 nan 0.000 0.497 63 K N -1.493 118.880 120.400 -0.045 0.000 2.118 63 K HA 0.461 4.781 4.320 -0.000 0.000 0.254 63 K C 0.401 177.005 176.600 0.007 0.000 0.961 63 K CA 0.019 56.300 56.287 -0.009 0.000 0.876 63 K CB 1.660 34.138 32.500 -0.038 0.000 1.077 63 K HN 0.548 nan 8.250 nan 0.000 0.440 64 G N 0.698 109.509 108.800 0.019 0.000 2.850 64 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.207 64 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.207 64 G C 0.459 175.380 174.900 0.035 0.000 1.302 64 G CA 0.166 45.279 45.100 0.021 0.000 0.832 64 G HN 0.656 nan 8.290 nan 0.000 0.543 65 T N 1.157 115.743 114.554 0.054 0.000 2.802 65 T HA 0.494 4.844 4.350 -0.000 0.000 0.305 65 T C 1.821 176.557 174.700 0.060 0.000 1.053 65 T CA 0.922 63.059 62.100 0.061 0.000 1.058 65 T CB 0.963 69.883 68.868 0.087 0.000 0.988 65 T HN 1.223 nan 8.240 nan 0.000 0.539 66 G N 2.474 111.304 108.800 0.049 0.000 2.396 66 G HA2 0.019 3.979 3.960 -0.000 0.000 0.214 66 G HA3 0.019 3.979 3.960 -0.000 0.000 0.214 66 G C 0.697 175.627 174.900 0.050 0.000 1.166 66 G CA 0.352 45.477 45.100 0.042 0.000 0.793 66 G HN 0.976 nan 8.290 nan 0.000 0.533 67 R N 0.503 121.036 120.500 0.055 0.000 2.873 67 R HA 0.476 4.816 4.340 -0.000 0.000 0.267 67 R C 0.707 177.064 176.300 0.095 0.000 1.009 67 R CA 0.233 56.367 56.100 0.057 0.000 1.152 67 R CB 0.275 30.607 30.300 0.053 0.000 1.047 67 R HN 0.151 nan 8.270 nan 0.000 0.470 68 A N 1.747 124.625 122.820 0.097 0.000 2.251 68 A HA 0.110 4.430 4.320 -0.000 0.000 0.277 68 A C 1.127 178.831 177.584 0.199 0.000 1.313 68 A CA -0.105 52.013 52.037 0.135 0.000 0.813 68 A CB -0.034 19.044 19.000 0.130 0.000 1.210 68 A HN 0.835 nan 8.150 nan 0.000 0.509 69 R N 0.427 121.052 120.500 0.209 0.000 2.196 69 R HA -0.153 4.187 4.340 -0.000 0.000 0.227 69 R C 0.978 177.344 176.300 0.111 0.000 1.108 69 R CA 1.919 58.166 56.100 0.244 0.000 0.884 69 R CB -2.093 28.308 30.300 0.167 0.000 0.839 69 R HN 1.731 nan 8.270 nan 0.000 0.431 70 S N -2.260 113.455 115.700 0.024 0.000 3.432 70 S HA -0.081 4.389 4.470 -0.000 0.000 0.521 70 S C 0.535 174.634 174.600 -0.835 0.000 0.696 70 S CA 0.493 58.599 58.200 -0.158 0.000 1.382 70 S CB -1.526 61.799 63.200 0.207 0.000 0.981 70 S HN 0.723 nan 8.310 nan 0.000 0.813 71 G N 0.520 108.797 108.800 -0.871 0.000 3.228 71 G HA2 0.524 4.484 3.960 -0.000 0.000 0.245 71 G HA3 0.524 4.484 3.960 -0.000 0.000 0.245 71 G C 0.034 174.513 174.900 -0.701 0.000 1.051 71 G CA 0.418 44.916 45.100 -1.003 0.000 0.809 71 G HN 1.974 nan 8.290 nan 0.000 0.531 72 S N -0.725 114.561 115.700 -0.690 0.000 2.604 72 S HA 0.171 4.641 4.470 -0.000 0.000 0.296 72 S C -0.773 173.478 174.600 -0.582 0.000 1.097 72 S CA -0.673 57.220 58.200 -0.511 0.000 0.883 72 S CB 0.723 63.686 63.200 -0.396 0.000 1.081 72 S HN 0.296 nan 8.310 nan 0.000 0.448 73 I N 4.045 124.429 120.570 -0.309 0.000 3.648 73 I HA 0.345 4.515 4.170 -0.000 0.000 0.305 73 I C 0.364 176.397 176.117 -0.140 0.000 1.345 73 I CA 0.371 61.583 61.300 -0.147 0.000 1.325 73 I CB -0.757 37.241 38.000 -0.003 0.000 1.188 73 I HN 0.658 nan 8.210 nan 0.000 0.460 74 K N -0.089 120.142 120.400 -0.281 0.000 2.603 74 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 74 K C 0.421 176.877 176.600 -0.240 0.000 1.279 74 K CA -0.169 56.008 56.287 -0.184 0.000 1.056 74 K CB 0.805 33.211 32.500 -0.156 0.000 1.062 74 K HN 0.092 nan 8.250 nan 0.000 0.606 75 S N 3.203 118.624 115.700 -0.465 0.000 2.555 75 S HA 0.038 4.508 4.470 -0.000 0.000 0.293 75 S C -1.779 172.755 174.600 -0.111 0.000 1.248 75 S CA -0.890 57.036 58.200 -0.456 0.000 1.096 75 S CB 0.604 63.157 63.200 -1.080 0.000 0.881 75 S HN 0.036 nan 8.310 nan 0.000 0.498 76 P HA -0.152 nan 4.420 nan 0.000 0.219 76 P C 0.800 178.134 177.300 0.056 0.000 1.144 76 P CA 1.187 64.264 63.100 -0.038 0.000 0.806 76 P CB 0.052 31.690 31.700 -0.105 0.000 0.771 77 I N -3.879 116.776 120.570 0.142 0.000 2.480 77 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 77 I C 1.784 178.108 176.117 0.345 0.000 1.124 77 I CA 0.262 61.706 61.300 0.241 0.000 1.444 77 I CB -0.541 37.659 38.000 0.333 0.000 1.098 77 I HN -0.011 nan 8.210 nan 0.000 0.428 78 W N 2.075 123.342 121.300 -0.055 0.000 2.055 78 W HA -0.076 4.584 4.660 -0.000 0.000 0.356 78 W C 1.976 178.469 176.519 -0.042 0.000 1.331 78 W CA -0.389 56.925 57.345 -0.052 0.000 1.364 78 W CB 0.344 29.766 29.460 -0.063 0.000 1.274 78 W HN 0.122 nan 8.180 nan 0.000 0.645 79 R N 0.771 121.328 120.500 0.096 0.000 1.860 79 R HA -0.111 4.229 4.340 -0.000 0.000 0.139 79 R C 0.844 177.183 176.300 0.065 0.000 0.745 79 R CA 1.427 57.546 56.100 0.033 0.000 1.556 79 R CB -0.958 29.328 30.300 -0.024 0.000 0.584 79 R HN 0.453 nan 8.270 nan 0.000 0.653 80 S N -0.319 115.414 115.700 0.054 0.000 2.533 80 S HA 0.410 4.880 4.470 -0.000 0.000 0.282 80 S C 0.056 174.688 174.600 0.053 0.000 1.304 80 S CA -0.136 58.089 58.200 0.043 0.000 1.063 80 S CB 0.998 64.215 63.200 0.029 0.000 0.881 80 S HN 0.943 nan 8.310 nan 0.000 0.493 81 G N 1.753 110.572 108.800 0.031 0.000 3.402 81 G HA2 0.442 4.402 3.960 -0.000 0.000 0.686 81 G HA3 0.442 4.402 3.960 -0.000 0.000 0.686 81 G C 0.093 175.000 174.900 0.012 0.000 0.983 81 G CA -0.335 44.774 45.100 0.015 0.000 0.821 81 G HN 1.735 nan 8.290 nan 0.000 0.500 82 G N -0.439 108.356 108.800 -0.009 0.000 3.262 82 G HA2 0.683 4.643 3.960 -0.000 0.000 0.148 82 G HA3 0.683 4.643 3.960 -0.000 0.000 0.148 82 G C 0.332 175.203 174.900 -0.048 0.000 1.197 82 G CA 1.034 46.118 45.100 -0.027 0.000 1.469 82 G HN 2.300 nan 8.290 nan 0.000 0.717 83 V N 1.693 121.583 119.914 -0.041 0.000 4.438 83 V HA -0.238 3.882 4.120 -0.000 0.000 0.425 83 V C 1.663 177.687 176.094 -0.115 0.000 0.682 83 V CA 1.261 63.533 62.300 -0.046 0.000 1.725 83 V CB -2.404 29.408 31.823 -0.018 0.000 2.088 83 V HN 1.022 nan 8.190 nan 0.000 0.484 84 T N 3.320 117.754 114.554 -0.201 0.000 2.555 84 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 84 T C 0.535 174.895 174.700 -0.566 0.000 1.083 84 T CA 2.504 64.310 62.100 -0.489 0.000 1.179 84 T CB -0.180 68.233 68.868 -0.758 0.000 0.863 84 T HN 0.564 nan 8.240 nan 0.000 0.412 85 F N 1.837 121.786 119.950 -0.002 0.000 2.461 85 F HA 0.614 5.141 4.527 -0.000 0.000 0.321 85 F C 0.638 176.437 175.800 -0.002 0.000 1.203 85 F CA -1.533 56.465 58.000 -0.003 0.000 1.238 85 F CB -0.618 38.381 39.000 -0.002 0.000 1.528 85 F HN 0.104 nan 8.300 nan 0.000 0.554 86 A N 1.623 124.490 122.820 0.079 0.000 2.532 86 A HA 0.369 4.689 4.320 -0.000 0.000 0.269 86 A C 0.950 178.577 177.584 0.071 0.000 1.079 86 A CA 0.208 52.279 52.037 0.057 0.000 0.800 86 A CB -0.720 18.291 19.000 0.020 0.000 1.000 86 A HN 0.711 nan 8.150 nan 0.000 0.522 87 A N 4.257 127.120 122.820 0.070 0.000 2.448 87 A HA 0.561 4.881 4.320 -0.000 0.000 0.239 87 A C 0.765 178.372 177.584 0.037 0.000 1.080 87 A CA 0.159 52.229 52.037 0.055 0.000 0.779 87 A CB 0.218 19.250 19.000 0.053 0.000 1.026 87 A HN 0.857 nan 8.150 nan 0.000 0.499 88 R N -0.075 120.440 120.500 0.025 0.000 2.817 88 R HA 0.463 4.803 4.340 -0.000 0.000 0.268 88 R C -3.077 173.229 176.300 0.011 0.000 1.027 88 R CA -2.386 53.724 56.100 0.017 0.000 0.928 88 R CB 0.107 30.413 30.300 0.011 0.000 1.228 88 R HN 0.396 nan 8.270 nan 0.000 0.469 89 P HA -0.046 nan 4.420 nan 0.000 0.255 89 P C -0.644 176.650 177.300 -0.010 0.000 1.161 89 P CA 0.774 63.882 63.100 0.013 0.000 0.768 89 P CB 0.376 32.081 31.700 0.009 0.000 0.746 90 Q N 1.860 121.651 119.800 -0.015 0.000 2.333 90 Q HA 0.532 4.872 4.340 -0.000 0.000 0.266 90 Q C -0.670 175.269 176.000 -0.102 0.000 1.053 90 Q CA -0.670 55.060 55.803 -0.122 0.000 0.890 90 Q CB 1.387 29.942 28.738 -0.305 0.000 1.337 90 Q HN 0.281 nan 8.270 nan 0.000 0.474 91 D N -0.739 119.545 120.400 -0.192 0.000 2.346 91 D HA 0.238 4.878 4.640 -0.000 0.000 0.255 91 D C -0.816 175.411 176.300 -0.121 0.000 1.276 91 D CA -0.280 53.677 54.000 -0.073 0.000 0.941 91 D CB 0.362 41.134 40.800 -0.048 0.000 1.199 91 D HN 0.496 nan 8.370 nan 0.000 0.537 92 H N 0.726 119.778 119.070 -0.030 0.000 2.572 92 H HA 0.226 4.782 4.556 -0.000 0.000 0.278 92 H C 0.251 175.555 175.328 -0.041 0.000 1.050 92 H CA 0.001 56.031 56.048 -0.031 0.000 1.168 92 H CB -0.030 29.715 29.762 -0.028 0.000 1.316 92 H HN 0.110 nan 8.280 nan 0.000 0.610 93 S N 1.883 117.610 115.700 0.045 0.000 2.457 93 S HA 0.019 4.489 4.470 -0.000 0.000 0.294 93 S C 0.651 175.244 174.600 -0.012 0.000 1.201 93 S CA -0.196 58.003 58.200 -0.002 0.000 1.112 93 S CB 0.277 63.463 63.200 -0.024 0.000 1.018 93 S HN 0.490 nan 8.310 nan 0.000 0.511 94 Q N 1.923 121.716 119.800 -0.011 0.000 2.370 94 Q HA 0.272 4.612 4.340 -0.000 0.000 0.186 94 Q C 1.372 177.358 176.000 -0.022 0.000 1.093 94 Q CA -0.552 55.244 55.803 -0.011 0.000 1.142 94 Q CB 0.354 29.092 28.738 -0.001 0.000 1.175 94 Q HN 0.351 nan 8.270 nan 0.000 0.625 95 K N -0.437 119.953 120.400 -0.015 0.000 2.290 95 K HA 0.128 4.448 4.320 -0.000 0.000 0.225 95 K C -0.544 176.047 176.600 -0.016 0.000 1.060 95 K CA 0.478 56.753 56.287 -0.020 0.000 0.903 95 K CB 0.183 32.675 32.500 -0.013 0.000 1.158 95 K HN 0.437 nan 8.250 nan 0.000 0.460 96 V N 3.532 123.448 119.914 0.003 0.000 3.585 96 V HA -0.210 3.910 4.120 -0.000 0.000 0.489 96 V C -0.599 175.510 176.094 0.024 0.000 0.682 96 V CA -0.007 62.307 62.300 0.024 0.000 2.013 96 V CB -1.093 30.754 31.823 0.040 0.000 2.442 96 V HN 0.502 nan 8.190 nan 0.000 0.504 97 N N 4.434 123.154 118.700 0.032 0.000 2.305 97 N HA 0.002 4.742 4.740 -0.000 0.000 0.232 97 N C 1.151 176.698 175.510 0.062 0.000 1.274 97 N CA 0.509 53.579 53.050 0.033 0.000 0.870 97 N CB 0.471 38.976 38.487 0.029 0.000 1.105 97 N HN 0.822 nan 8.380 nan 0.000 0.436 98 K N 0.966 121.397 120.400 0.051 0.000 2.360 98 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 98 K C 0.927 177.595 176.600 0.114 0.000 1.046 98 K CA 1.214 57.550 56.287 0.082 0.000 0.945 98 K CB 0.204 32.733 32.500 0.048 0.000 0.750 98 K HN 0.388 nan 8.250 nan 0.000 0.464 99 K N -0.601 119.843 120.400 0.073 0.000 2.202 99 K HA 0.110 4.430 4.320 -0.000 0.000 0.201 99 K C 1.901 178.527 176.600 0.044 0.000 1.051 99 K CA 0.614 56.930 56.287 0.048 0.000 0.977 99 K CB 0.124 32.637 32.500 0.023 0.000 0.792 99 K HN 0.069 nan 8.250 nan 0.000 0.469 100 M N -0.008 119.627 119.600 0.059 0.000 2.296 100 M HA -0.136 4.344 4.480 -0.000 0.000 0.265 100 M C 1.948 178.297 176.300 0.081 0.000 1.064 100 M CA 1.321 56.650 55.300 0.048 0.000 1.109 100 M CB -0.177 32.452 32.600 0.048 0.000 1.396 100 M HN 0.152 nan 8.290 nan 0.000 0.430 101 Y N 1.271 121.567 120.300 -0.007 0.000 2.163 101 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 101 Y C 2.284 178.175 175.900 -0.015 0.000 1.136 101 Y CA 1.643 59.742 58.100 -0.002 0.000 1.147 101 Y CB -0.261 38.205 38.460 0.009 0.000 0.987 101 Y HN 0.037 nan 8.280 nan 0.000 0.509 102 R N -0.184 120.222 120.500 -0.157 0.000 2.066 102 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 102 R C 2.575 178.754 176.300 -0.202 0.000 1.131 102 R CA 1.071 57.017 56.100 -0.257 0.000 0.955 102 R CB -1.102 29.131 30.300 -0.111 0.000 0.851 102 R HN 0.530 nan 8.270 nan 0.000 0.432 103 G N 1.268 110.000 108.800 -0.112 0.000 2.628 103 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.217 103 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.217 103 G C 1.577 176.410 174.900 -0.113 0.000 1.240 103 G CA 1.410 46.453 45.100 -0.094 0.000 0.792 103 G HN 0.443 nan 8.290 nan 0.000 0.593 104 A N 0.361 123.121 122.820 -0.101 0.000 1.896 104 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 104 A C 1.968 179.482 177.584 -0.118 0.000 1.206 104 A CA 1.332 53.314 52.037 -0.092 0.000 0.647 104 A CB -0.634 18.335 19.000 -0.052 0.000 0.828 104 A HN 0.388 nan 8.150 nan 0.000 0.455 105 L N -0.801 120.291 121.223 -0.219 0.000 2.697 105 L HA 0.075 4.415 4.340 -0.000 0.000 0.239 105 L C 1.096 177.832 176.870 -0.223 0.000 1.430 105 L CA 0.481 55.170 54.840 -0.251 0.000 1.193 105 L CB -0.318 41.479 42.059 -0.438 0.000 1.516 105 L HN 0.482 nan 8.230 nan 0.000 0.439 106 K N -1.731 118.576 120.400 -0.156 0.000 2.644 106 K HA -0.049 4.271 4.320 -0.000 0.000 0.156 106 K C 1.620 178.180 176.600 -0.067 0.000 1.957 106 K CA 0.466 56.651 56.287 -0.169 0.000 1.331 106 K CB 0.136 32.531 32.500 -0.175 0.000 2.145 106 K HN 0.160 nan 8.250 nan 0.000 0.574 107 S N 0.955 116.646 115.700 -0.014 0.000 2.478 107 S HA 0.108 4.578 4.470 -0.000 0.000 0.222 107 S C 1.633 176.382 174.600 0.248 0.000 1.008 107 S CA 0.119 58.376 58.200 0.094 0.000 0.928 107 S CB 0.278 63.487 63.200 0.016 0.000 0.781 107 S HN 0.275 nan 8.310 nan 0.000 0.518 108 I N 0.670 121.331 120.570 0.152 0.000 2.852 108 I HA 0.185 4.355 4.170 -0.000 0.000 0.264 108 I C 1.638 177.810 176.117 0.092 0.000 1.179 108 I CA 0.607 62.023 61.300 0.193 0.000 1.480 108 I CB -0.207 37.860 38.000 0.111 0.000 1.111 108 I HN 0.353 nan 8.210 nan 0.000 0.441 109 L N 0.060 121.308 121.223 0.041 0.000 2.145 109 L HA 0.062 4.402 4.340 -0.000 0.000 0.201 109 L C 2.526 179.452 176.870 0.095 0.000 1.075 109 L CA 1.432 56.298 54.840 0.044 0.000 0.773 109 L CB -0.538 41.505 42.059 -0.026 0.000 0.936 109 L HN -0.015 nan 8.230 nan 0.000 0.451 110 S N -0.274 115.473 115.700 0.078 0.000 2.365 110 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 110 S C 1.860 176.510 174.600 0.084 0.000 1.039 110 S CA 1.409 59.675 58.200 0.110 0.000 1.033 110 S CB -0.293 62.956 63.200 0.083 0.000 0.887 110 S HN 0.423 nan 8.310 nan 0.000 0.447 111 E N 1.219 121.459 120.200 0.067 0.000 2.058 111 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 111 E C 2.053 178.639 176.600 -0.024 0.000 0.997 111 E CA 0.868 57.255 56.400 -0.021 0.000 0.801 111 E CB -0.524 29.086 29.700 -0.151 0.000 0.746 111 E HN 0.456 nan 8.360 nan 0.000 0.450 112 L N 0.010 121.238 121.223 0.008 0.000 2.129 112 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 112 L C 2.455 179.338 176.870 0.022 0.000 1.087 112 L CA 0.859 55.707 54.840 0.013 0.000 0.757 112 L CB -0.301 41.779 42.059 0.036 0.000 0.896 112 L HN 0.048 nan 8.230 nan 0.000 0.434 113 V N -0.535 119.409 119.914 0.050 0.000 2.323 113 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 113 V C 2.459 178.563 176.094 0.017 0.000 1.041 113 V CA 1.581 63.906 62.300 0.043 0.000 1.025 113 V CB -0.569 31.304 31.823 0.083 0.000 0.656 113 V HN 0.418 nan 8.190 nan 0.000 0.451 114 R N -0.189 120.320 120.500 0.014 0.000 2.152 114 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 114 R C 1.997 178.286 176.300 -0.018 0.000 1.117 114 R CA 0.985 57.084 56.100 -0.002 0.000 0.981 114 R CB -0.203 30.093 30.300 -0.007 0.000 0.870 114 R HN 0.541 nan 8.270 nan 0.000 0.451 115 Q N 0.944 120.729 119.800 -0.026 0.000 2.280 115 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 115 Q C -0.941 175.050 176.000 -0.016 0.000 0.903 115 Q CA 0.004 55.789 55.803 -0.031 0.000 0.948 115 Q CB 0.258 28.968 28.738 -0.047 0.000 1.058 115 Q HN 0.352 nan 8.270 nan 0.000 0.493 116 D N -0.017 120.377 120.400 -0.010 0.000 2.704 116 D HA -0.229 4.411 4.640 -0.000 0.000 0.232 116 D C 0.067 176.366 176.300 -0.003 0.000 1.183 116 D CA 0.557 54.553 54.000 -0.007 0.000 0.647 116 D CB -0.700 40.096 40.800 -0.008 0.000 1.013 116 D HN 0.282 nan 8.370 nan 0.000 0.415 117 R N -0.327 120.173 120.500 0.000 0.000 2.509 117 R HA 0.282 4.622 4.340 -0.000 0.000 0.297 117 R C 0.309 176.612 176.300 0.005 0.000 0.951 117 R CA -0.453 55.650 56.100 0.006 0.000 1.103 117 R CB 0.857 31.162 30.300 0.008 0.000 1.283 117 R HN 0.307 nan 8.270 nan 0.000 0.534 118 L N 2.821 124.045 121.223 0.002 0.000 2.475 118 L HA 0.326 4.666 4.340 -0.000 0.000 0.253 118 L C -0.448 176.415 176.870 -0.012 0.000 1.137 118 L CA -0.482 54.357 54.840 -0.002 0.000 1.058 118 L CB 0.560 42.621 42.059 0.004 0.000 1.382 118 L HN 0.092 nan 8.230 nan 0.000 0.416 119 I N 3.155 123.725 120.570 -0.000 0.000 2.532 119 I HA -0.008 4.162 4.170 -0.000 0.000 0.302 119 I C 0.628 176.751 176.117 0.010 0.000 1.176 119 I CA 0.362 61.665 61.300 0.005 0.000 1.975 119 I CB -0.061 37.954 38.000 0.024 0.000 1.536 119 I HN 0.105 nan 8.210 nan 0.000 0.919 120 V N 7.689 127.593 119.914 -0.016 0.000 2.572 120 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 120 V C 0.103 176.190 176.094 -0.012 0.000 1.039 120 V CA -0.080 62.209 62.300 -0.019 0.000 1.055 120 V CB 1.453 33.236 31.823 -0.066 0.000 0.969 120 V HN 0.445 nan 8.190 nan 0.000 0.482 121 V N 3.723 123.644 119.914 0.012 0.000 2.971 121 V HA 0.746 4.866 4.120 -0.000 0.000 0.309 121 V C -0.818 175.281 176.094 0.007 0.000 1.130 121 V CA -1.030 61.268 62.300 -0.003 0.000 0.964 121 V CB 2.114 33.926 31.823 -0.018 0.000 1.029 121 V HN 0.904 nan 8.190 nan 0.000 0.427 122 E N 3.272 123.465 120.200 -0.012 0.000 2.081 122 E HA 0.484 4.834 4.350 -0.000 0.000 0.270 122 E C -0.378 176.226 176.600 0.005 0.000 1.180 122 E CA -0.081 56.316 56.400 -0.004 0.000 0.926 122 E CB -0.379 29.312 29.700 -0.015 0.000 1.035 122 E HN 0.759 nan 8.360 nan 0.000 0.418 123 K N 0.949 121.374 120.400 0.041 0.000 5.504 123 K HA -0.131 4.189 4.320 -0.000 0.000 0.578 123 K C -0.878 175.801 176.600 0.131 0.000 2.575 123 K CA 0.204 56.534 56.287 0.072 0.000 2.024 123 K CB -0.434 32.087 32.500 0.036 0.000 2.552 123 K HN 0.487 nan 8.250 nan 0.000 0.185 124 F N 0.889 120.837 119.950 -0.004 0.000 2.639 124 F HA 0.588 5.115 4.527 -0.000 0.000 0.320 124 F C -0.890 174.913 175.800 0.004 0.000 1.128 124 F CA -0.061 57.938 58.000 -0.002 0.000 1.037 124 F CB 2.167 41.163 39.000 -0.006 0.000 1.288 124 F HN 0.574 nan 8.300 nan 0.000 0.463 125 S N 2.875 118.918 115.700 0.572 0.000 2.656 125 S HA 0.753 5.223 4.470 -0.000 0.000 0.265 125 S C -2.401 172.343 174.600 0.240 0.000 1.110 125 S CA -0.412 57.972 58.200 0.306 0.000 0.821 125 S CB 1.218 64.512 63.200 0.156 0.000 1.099 125 S HN 0.888 nan 8.310 nan 0.000 0.471 126 V N 2.133 122.137 119.914 0.149 0.000 2.914 126 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 126 V C 0.425 176.561 176.094 0.069 0.000 1.084 126 V CA -0.446 61.918 62.300 0.107 0.000 0.963 126 V CB 1.923 33.804 31.823 0.097 0.000 1.025 126 V HN 1.017 nan 8.190 nan 0.000 0.432 127 E N 2.957 123.188 120.200 0.052 0.000 2.015 127 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 127 E C 0.548 177.169 176.600 0.035 0.000 0.991 127 E CA 1.526 57.948 56.400 0.038 0.000 0.802 127 E CB -0.191 29.526 29.700 0.028 0.000 0.759 127 E HN 0.771 nan 8.360 nan 0.000 0.447 128 A N 0.827 123.667 122.820 0.033 0.000 2.469 128 A HA 0.537 4.857 4.320 -0.000 0.000 0.299 128 A C -2.607 174.994 177.584 0.029 0.000 1.098 128 A CA -1.793 50.262 52.037 0.029 0.000 0.737 128 A CB 1.315 20.329 19.000 0.023 0.000 1.312 128 A HN -0.162 nan 8.150 nan 0.000 0.414 129 P HA 0.106 nan 4.420 nan 0.000 0.254 129 P C -0.942 176.364 177.300 0.010 0.000 1.467 129 P CA 0.746 63.858 63.100 0.020 0.000 1.281 129 P CB -0.130 31.583 31.700 0.022 0.000 1.754 130 K N 1.422 121.828 120.400 0.011 0.000 2.613 130 K HA 0.184 4.504 4.320 -0.000 0.000 0.248 130 K C 0.564 177.167 176.600 0.007 0.000 0.959 130 K CA -0.234 56.057 56.287 0.008 0.000 0.855 130 K CB 1.429 33.937 32.500 0.014 0.000 1.143 130 K HN 0.127 nan 8.250 nan 0.000 0.437 131 T N -0.654 113.897 114.554 -0.004 0.000 3.658 131 T HA 0.031 4.381 4.350 -0.000 0.000 0.250 131 T C 1.013 175.719 174.700 0.009 0.000 1.060 131 T CA 0.604 62.701 62.100 -0.004 0.000 0.962 131 T CB 0.019 68.876 68.868 -0.017 0.000 1.075 131 T HN 0.511 nan 8.240 nan 0.000 0.610 132 K N 0.335 120.744 120.400 0.015 0.000 2.362 132 K HA 0.258 4.578 4.320 -0.000 0.000 0.203 132 K C 1.905 178.521 176.600 0.026 0.000 1.198 132 K CA -0.024 56.274 56.287 0.018 0.000 0.908 132 K CB 0.010 32.518 32.500 0.014 0.000 1.236 132 K HN 0.360 nan 8.250 nan 0.000 0.487 133 L N 1.659 122.900 121.223 0.030 0.000 2.017 133 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 133 L C 2.522 179.426 176.870 0.057 0.000 1.073 133 L CA 0.646 55.509 54.840 0.038 0.000 0.745 133 L CB -0.824 41.259 42.059 0.040 0.000 0.894 133 L HN 0.194 nan 8.230 nan 0.000 0.432 134 L N 1.049 122.311 121.223 0.065 0.000 2.043 134 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 134 L C 2.677 179.598 176.870 0.085 0.000 1.075 134 L CA 2.114 57.009 54.840 0.093 0.000 0.752 134 L CB -1.021 41.073 42.059 0.058 0.000 0.891 134 L HN 0.216 nan 8.230 nan 0.000 0.432 135 A N -1.400 121.454 122.820 0.056 0.000 1.933 135 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 135 A C 2.239 179.852 177.584 0.049 0.000 1.175 135 A CA 1.638 53.705 52.037 0.050 0.000 0.628 135 A CB -0.573 18.448 19.000 0.035 0.000 0.814 135 A HN 0.566 nan 8.150 nan 0.000 0.444 136 Q N 0.116 119.942 119.800 0.044 0.000 2.046 136 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 136 Q C 2.008 178.030 176.000 0.037 0.000 0.975 136 Q CA 2.192 58.015 55.803 0.034 0.000 0.836 136 Q CB -0.314 28.439 28.738 0.026 0.000 0.896 136 Q HN 0.481 nan 8.270 nan 0.000 0.428 137 K N -0.045 120.389 120.400 0.057 0.000 2.113 137 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 137 K C 1.863 178.503 176.600 0.067 0.000 1.047 137 K CA 1.453 57.773 56.287 0.056 0.000 0.928 137 K CB -0.519 32.062 32.500 0.135 0.000 0.716 137 K HN 0.323 nan 8.250 nan 0.000 0.446 138 L N 0.621 121.903 121.223 0.098 0.000 1.961 138 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 138 L C 2.625 179.526 176.870 0.053 0.000 1.072 138 L CA 2.049 56.945 54.840 0.093 0.000 0.749 138 L CB -0.851 41.260 42.059 0.087 0.000 0.889 138 L HN 0.298 nan 8.230 nan 0.000 0.432 139 K N 0.378 120.802 120.400 0.040 0.000 2.059 139 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 139 K C 1.651 178.259 176.600 0.014 0.000 1.050 139 K CA 2.421 58.723 56.287 0.025 0.000 0.927 139 K CB -0.201 32.311 32.500 0.021 0.000 0.714 139 K HN 0.252 nan 8.250 nan 0.000 0.447 140 D N 0.359 120.763 120.400 0.008 0.000 2.117 140 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 140 D C 1.609 177.899 176.300 -0.016 0.000 0.987 140 D CA 1.455 55.450 54.000 -0.009 0.000 0.829 140 D CB -0.038 40.749 40.800 -0.022 0.000 0.961 140 D HN 0.395 nan 8.370 nan 0.000 0.460 141 M N -0.309 119.285 119.600 -0.011 0.000 2.505 141 M HA 0.322 4.802 4.480 -0.000 0.000 0.230 141 M C 0.525 176.832 176.300 0.011 0.000 1.153 141 M CA -0.100 55.192 55.300 -0.013 0.000 0.997 141 M CB 0.491 33.079 32.600 -0.020 0.000 1.606 141 M HN -0.085 nan 8.290 nan 0.000 0.481 142 A N 1.637 124.466 122.820 0.015 0.000 2.511 142 A HA -0.171 4.149 4.320 -0.000 0.000 0.297 142 A C -0.286 177.317 177.584 0.032 0.000 1.476 142 A CA 0.757 52.806 52.037 0.021 0.000 0.757 142 A CB -2.109 16.898 19.000 0.012 0.000 1.072 142 A HN 0.593 nan 8.150 nan 0.000 0.413 143 L N -0.687 120.565 121.223 0.048 0.000 2.386 143 L HA 0.738 5.078 4.340 -0.000 0.000 0.271 143 L C 0.090 177.001 176.870 0.069 0.000 0.993 143 L CA -0.590 54.287 54.840 0.062 0.000 0.819 143 L CB 2.144 44.252 42.059 0.083 0.000 1.294 143 L HN 0.685 nan 8.230 nan 0.000 0.414 144 E N 1.134 121.374 120.200 0.068 0.000 2.366 144 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 144 E C -1.262 175.392 176.600 0.089 0.000 0.923 144 E CA -0.922 55.522 56.400 0.072 0.000 0.761 144 E CB 2.102 31.836 29.700 0.057 0.000 1.231 144 E HN 0.459 nan 8.360 nan 0.000 0.443 145 D N 0.666 121.131 120.400 0.109 0.000 2.828 145 D HA -0.133 4.507 4.640 -0.000 0.000 0.241 145 D C -1.313 175.158 176.300 0.285 0.000 1.142 145 D CA 0.575 54.677 54.000 0.169 0.000 0.755 145 D CB -0.729 40.123 40.800 0.087 0.000 1.014 145 D HN 0.353 nan 8.370 nan 0.000 0.420 146 V N 1.957 122.019 119.914 0.247 0.000 3.019 146 V HA 0.377 4.497 4.120 -0.000 0.000 0.317 146 V C 1.284 177.231 176.094 -0.245 0.000 1.094 146 V CA -1.111 61.225 62.300 0.059 0.000 1.000 146 V CB 1.892 33.730 31.823 0.026 0.000 1.060 146 V HN 0.205 nan 8.190 nan 0.000 0.443 147 L N 2.124 123.067 121.223 -0.467 0.000 2.145 147 L HA 0.264 4.604 4.340 -0.000 0.000 0.201 147 L C 1.182 177.815 176.870 -0.396 0.000 1.075 147 L CA 1.375 55.775 54.840 -0.733 0.000 0.773 147 L CB -0.180 41.527 42.059 -0.587 0.000 0.936 147 L HN 0.763 nan 8.230 nan 0.000 0.451 148 I N 0.777 121.186 120.570 -0.269 0.000 6.341 148 I HA -0.265 3.905 4.170 -0.000 0.000 0.126 148 I C 0.468 176.447 176.117 -0.230 0.000 1.823 148 I CA 0.413 61.546 61.300 -0.279 0.000 2.045 148 I CB -2.369 35.390 38.000 -0.401 0.000 3.471 148 I HN 0.286 nan 8.210 nan 0.000 0.172 149 I N 1.703 122.176 120.570 -0.163 0.000 2.483 149 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 149 I C 1.208 177.281 176.117 -0.073 0.000 1.112 149 I CA 0.554 61.788 61.300 -0.110 0.000 1.350 149 I CB 0.949 38.899 38.000 -0.082 0.000 1.419 149 I HN 0.424 nan 8.210 nan 0.000 0.523 150 T N 4.085 118.596 114.554 -0.071 0.000 2.729 150 T HA 0.373 4.723 4.350 -0.000 0.000 0.298 150 T C 1.124 175.817 174.700 -0.013 0.000 1.013 150 T CA 0.204 62.281 62.100 -0.038 0.000 0.957 150 T CB 1.265 70.109 68.868 -0.040 0.000 1.130 150 T HN 0.775 nan 8.240 nan 0.000 0.526 151 G N -0.466 108.335 108.800 0.003 0.000 2.576 151 G HA2 0.126 4.086 3.960 -0.000 0.000 0.210 151 G HA3 0.126 4.086 3.960 -0.000 0.000 0.210 151 G C 1.110 176.011 174.900 0.001 0.000 1.143 151 G CA 0.373 45.477 45.100 0.007 0.000 0.819 151 G HN 0.633 nan 8.290 nan 0.000 0.534 152 E N -1.016 119.183 120.200 -0.001 0.000 2.702 152 E HA 0.291 4.641 4.350 -0.000 0.000 0.225 152 E C 0.500 177.090 176.600 -0.017 0.000 0.942 152 E CA -0.511 55.884 56.400 -0.008 0.000 1.210 152 E CB 0.192 29.891 29.700 -0.001 0.000 1.143 152 E HN 0.369 nan 8.360 nan 0.000 0.544 153 L N 0.774 121.987 121.223 -0.016 0.000 0.591 153 L HA -0.192 4.147 4.340 -0.000 0.000 0.356 153 L C -1.971 174.896 176.870 -0.006 0.000 1.007 153 L CA 1.147 55.975 54.840 -0.020 0.000 1.223 153 L CB 0.090 42.115 42.059 -0.058 0.000 0.022 153 L HN 0.283 nan 8.230 nan 0.000 0.093 154 D N 0.715 121.125 120.400 0.016 0.000 2.521 154 D HA 0.130 4.770 4.640 -0.000 0.000 0.195 154 D C 0.057 176.419 176.300 0.104 0.000 1.286 154 D CA -0.171 53.852 54.000 0.039 0.000 0.854 154 D CB 0.913 41.739 40.800 0.043 0.000 1.723 154 D HN 0.759 nan 8.370 nan 0.000 0.550 155 E N 1.783 122.052 120.200 0.115 0.000 2.273 155 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 155 E C 1.269 177.979 176.600 0.184 0.000 1.002 155 E CA 0.979 57.532 56.400 0.254 0.000 0.828 155 E CB -0.094 29.727 29.700 0.203 0.000 0.747 155 E HN 0.594 nan 8.360 nan 0.000 0.491 156 N N 0.484 119.250 118.700 0.110 0.000 2.364 156 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 156 N C 1.563 177.115 175.510 0.070 0.000 1.022 156 N CA 0.571 53.666 53.050 0.076 0.000 0.883 156 N CB 0.105 38.627 38.487 0.059 0.000 0.965 156 N HN 0.125 nan 8.380 nan 0.000 0.438 157 L N -1.472 119.804 121.223 0.088 0.000 2.577 157 L HA 0.357 4.697 4.340 -0.000 0.000 0.225 157 L C 1.493 178.403 176.870 0.067 0.000 1.053 157 L CA 0.564 55.441 54.840 0.061 0.000 0.866 157 L CB -0.865 41.220 42.059 0.044 0.000 1.132 157 L HN 0.113 nan 8.230 nan 0.000 0.486 158 F N -0.064 119.872 119.950 -0.023 0.000 2.171 158 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 158 F C 1.840 177.635 175.800 -0.008 0.000 1.090 158 F CA 1.498 59.486 58.000 -0.021 0.000 1.293 158 F CB 0.001 38.992 39.000 -0.015 0.000 1.013 158 F HN 0.148 nan 8.300 nan 0.000 0.486 159 L N 0.628 121.790 121.223 -0.102 0.000 2.131 159 L HA 0.019 4.359 4.340 -0.000 0.000 0.210 159 L C 1.736 178.497 176.870 -0.183 0.000 1.092 159 L CA 1.230 55.961 54.840 -0.183 0.000 0.759 159 L CB -1.432 40.613 42.059 -0.024 0.000 0.903 159 L HN 0.218 nan 8.230 nan 0.000 0.435 160 A N -2.104 120.651 122.820 -0.108 0.000 2.272 160 A HA 0.529 4.848 4.320 -0.000 0.000 0.275 160 A C 1.428 178.943 177.584 -0.114 0.000 1.096 160 A CA 0.182 52.173 52.037 -0.076 0.000 0.822 160 A CB 0.106 19.093 19.000 -0.023 0.000 1.088 160 A HN 0.755 nan 8.150 nan 0.000 0.495 161 A N -1.003 121.774 122.820 -0.071 0.000 3.420 161 A HA -0.231 4.089 4.320 -0.000 0.000 0.269 161 A C 1.840 179.369 177.584 -0.091 0.000 1.122 161 A CA 1.934 53.934 52.037 -0.062 0.000 1.023 161 A CB -1.832 17.128 19.000 -0.066 0.000 1.099 161 A HN 0.845 nan 8.150 nan 0.000 0.860 162 R N -0.516 119.896 120.500 -0.146 0.000 2.072 162 R HA -0.066 4.274 4.340 -0.000 0.000 0.221 162 R C 1.877 178.135 176.300 -0.071 0.000 1.166 162 R CA 1.199 57.198 56.100 -0.168 0.000 0.917 162 R CB -0.543 29.622 30.300 -0.224 0.000 0.815 162 R HN 0.690 nan 8.270 nan 0.000 0.444 163 N N 1.125 119.794 118.700 -0.052 0.000 2.258 163 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 163 N C 0.293 175.813 175.510 0.015 0.000 1.012 163 N CA 0.594 53.635 53.050 -0.016 0.000 0.870 163 N CB -0.122 38.355 38.487 -0.016 0.000 0.977 163 N HN 0.121 nan 8.380 nan 0.000 0.434 164 L N 1.643 122.872 121.223 0.010 0.000 2.500 164 L HA -0.059 4.281 4.340 -0.000 0.000 0.272 164 L C 1.718 178.634 176.870 0.075 0.000 1.149 164 L CA -0.221 54.644 54.840 0.041 0.000 0.897 164 L CB 0.550 42.622 42.059 0.023 0.000 1.178 164 L HN 0.194 nan 8.230 nan 0.000 0.473 165 H N 4.782 123.849 119.070 -0.005 0.000 2.568 165 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 165 H C 0.578 175.907 175.328 0.002 0.000 1.033 165 H CA 1.462 57.503 56.048 -0.012 0.000 1.148 165 H CB 0.351 30.099 29.762 -0.024 0.000 1.446 165 H HN 0.274 nan 8.280 nan 0.000 0.638 166 K N 1.127 121.377 120.400 -0.250 0.000 2.086 166 K HA 0.168 4.488 4.320 -0.000 0.000 0.215 166 K C -0.914 175.727 176.600 0.069 0.000 1.207 166 K CA 0.274 56.410 56.287 -0.251 0.000 1.206 166 K CB -1.181 31.249 32.500 -0.117 0.000 1.253 166 K HN 0.245 nan 8.250 nan 0.000 0.234 167 V N 1.004 121.019 119.914 0.169 0.000 2.863 167 V HA 0.136 4.256 4.120 -0.000 0.000 0.259 167 V C -2.305 173.875 176.094 0.144 0.000 1.683 167 V CA -0.895 61.532 62.300 0.212 0.000 0.892 167 V CB 2.035 33.901 31.823 0.070 0.000 1.222 167 V HN 0.474 nan 8.190 nan 0.000 0.469 168 D N 4.754 125.210 120.400 0.094 0.000 2.479 168 D HA 0.408 5.048 4.640 -0.000 0.000 0.246 168 D C -0.297 175.978 176.300 -0.043 0.000 1.336 168 D CA -0.006 54.028 54.000 0.057 0.000 0.967 168 D CB 2.091 42.992 40.800 0.168 0.000 1.275 168 D HN 0.938 nan 8.370 nan 0.000 0.577 169 V N 2.321 122.229 119.914 -0.010 0.000 2.364 169 V HA 0.521 4.641 4.120 -0.000 0.000 0.252 169 V C 0.616 176.724 176.094 0.024 0.000 1.075 169 V CA -0.441 61.835 62.300 -0.040 0.000 1.033 169 V CB -0.103 31.700 31.823 -0.033 0.000 1.116 169 V HN 0.266 nan 8.190 nan 0.000 0.488 170 R N 2.946 123.423 120.500 -0.037 0.000 2.596 170 R HA 0.537 4.877 4.340 -0.000 0.000 0.267 170 R C 0.008 176.285 176.300 -0.039 0.000 1.026 170 R CA -0.485 55.602 56.100 -0.023 0.000 1.087 170 R CB 1.121 31.402 30.300 -0.033 0.000 1.132 170 R HN 0.915 nan 8.270 nan 0.000 0.531 171 D N -0.384 119.996 120.400 -0.034 0.000 2.478 171 D HA 0.289 4.929 4.640 -0.000 0.000 0.269 171 D C 0.554 176.843 176.300 -0.018 0.000 1.232 171 D CA 0.220 54.201 54.000 -0.031 0.000 1.059 171 D CB 1.030 41.809 40.800 -0.035 0.000 1.104 171 D HN 0.432 nan 8.370 nan 0.000 0.566 172 A N -0.833 121.982 122.820 -0.008 0.000 1.970 172 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 172 A C 1.978 179.569 177.584 0.012 0.000 1.170 172 A CA 1.997 54.036 52.037 0.003 0.000 0.645 172 A CB -1.026 17.980 19.000 0.011 0.000 0.816 172 A HN 0.675 nan 8.150 nan 0.000 0.447 173 T N -3.505 111.056 114.554 0.012 0.000 3.043 173 T HA 0.144 4.494 4.350 -0.000 0.000 0.263 173 T C 1.574 176.295 174.700 0.034 0.000 1.094 173 T CA 1.079 63.195 62.100 0.026 0.000 1.127 173 T CB -0.321 68.558 68.868 0.018 0.000 0.905 173 T HN 0.345 nan 8.240 nan 0.000 0.490 174 G N 1.158 109.968 108.800 0.017 0.000 3.155 174 G HA2 0.263 4.223 3.960 -0.000 0.000 0.213 174 G HA3 0.263 4.223 3.960 -0.000 0.000 0.213 174 G C 0.410 175.327 174.900 0.030 0.000 1.196 174 G CA -0.577 44.538 45.100 0.023 0.000 0.846 174 G HN 0.678 nan 8.290 nan 0.000 0.516 175 I N 0.307 120.895 120.570 0.030 0.000 2.872 175 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 175 I C -0.735 175.401 176.117 0.031 0.000 1.216 175 I CA 0.156 61.464 61.300 0.015 0.000 1.424 175 I CB 0.846 38.852 38.000 0.010 0.000 1.351 175 I HN -0.024 nan 8.210 nan 0.000 0.592 176 D N 7.753 128.138 120.400 -0.025 0.000 2.863 176 D HA 0.346 4.986 4.640 -0.000 0.000 0.245 176 D C -2.372 173.832 176.300 -0.160 0.000 1.211 176 D CA -1.867 52.073 54.000 -0.101 0.000 0.888 176 D CB 2.558 43.288 40.800 -0.117 0.000 1.483 176 D HN 0.155 nan 8.370 nan 0.000 0.533 177 P HA -0.139 nan 4.420 nan 0.000 0.211 177 P C 1.592 178.794 177.300 -0.163 0.000 1.179 177 P CA 0.574 63.579 63.100 -0.158 0.000 0.910 177 P CB 0.338 31.981 31.700 -0.096 0.000 0.785 178 V N -0.549 119.189 119.914 -0.293 0.000 2.568 178 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 178 V C 2.090 178.152 176.094 -0.053 0.000 1.072 178 V CA 2.416 64.626 62.300 -0.149 0.000 1.084 178 V CB -1.125 30.605 31.823 -0.154 0.000 0.676 178 V HN 0.088 nan 8.190 nan 0.000 0.469 179 S N -0.205 115.453 115.700 -0.070 0.000 2.357 179 S HA -0.017 4.453 4.470 -0.000 0.000 0.221 179 S C 1.764 176.419 174.600 0.091 0.000 1.031 179 S CA 1.509 59.759 58.200 0.084 0.000 0.982 179 S CB -0.272 62.964 63.200 0.059 0.000 0.853 179 S HN 0.557 nan 8.310 nan 0.000 0.458 180 L N 1.107 122.327 121.223 -0.006 0.000 2.013 180 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 180 L C 2.346 179.238 176.870 0.037 0.000 1.073 180 L CA 1.389 56.222 54.840 -0.012 0.000 0.753 180 L CB -0.453 41.590 42.059 -0.027 0.000 0.890 180 L HN 0.329 nan 8.230 nan 0.000 0.432 181 I N -0.607 119.990 120.570 0.045 0.000 2.676 181 I HA -0.069 4.101 4.170 -0.000 0.000 0.259 181 I C 1.668 177.836 176.117 0.085 0.000 1.194 181 I CA 0.141 61.476 61.300 0.059 0.000 1.473 181 I CB 0.058 38.096 38.000 0.063 0.000 1.096 181 I HN 0.173 nan 8.210 nan 0.000 0.443 182 A N 0.091 122.990 122.820 0.133 0.000 2.260 182 A HA 0.426 4.746 4.320 -0.000 0.000 0.278 182 A C 0.295 178.068 177.584 0.315 0.000 1.269 182 A CA -0.215 51.922 52.037 0.167 0.000 0.824 182 A CB -0.127 18.976 19.000 0.171 0.000 1.238 182 A HN 0.396 nan 8.150 nan 0.000 0.507 183 F N -2.519 117.413 119.950 -0.029 0.000 2.183 183 F HA -0.248 4.279 4.527 -0.000 0.000 0.318 183 F C 1.092 176.880 175.800 -0.021 0.000 0.129 183 F CA 1.749 59.729 58.000 -0.033 0.000 0.912 183 F CB -0.751 38.227 39.000 -0.037 0.000 4.135 183 F HN 0.624 nan 8.300 nan 0.000 0.137 184 D N -0.733 119.811 120.400 0.240 0.000 2.318 184 D HA 0.217 4.857 4.640 -0.000 0.000 0.294 184 D C -0.306 176.047 176.300 0.089 0.000 1.091 184 D CA 0.578 54.647 54.000 0.116 0.000 0.883 184 D CB 0.677 41.527 40.800 0.083 0.000 1.545 184 D HN 0.286 nan 8.370 nan 0.000 0.513 185 K N 0.485 120.943 120.400 0.096 0.000 2.523 185 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 185 K C -1.691 174.898 176.600 -0.018 0.000 0.932 185 K CA -0.604 55.706 56.287 0.038 0.000 0.812 185 K CB 3.602 36.125 32.500 0.039 0.000 1.326 185 K HN -0.208 nan 8.250 nan 0.000 0.433 186 V N 4.480 124.373 119.914 -0.035 0.000 2.459 186 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 186 V C 0.362 176.433 176.094 -0.039 0.000 1.029 186 V CA -0.293 61.958 62.300 -0.082 0.000 0.874 186 V CB 1.607 33.386 31.823 -0.072 0.000 0.985 186 V HN 0.681 nan 8.190 nan 0.000 0.438 187 V N 6.111 125.997 119.914 -0.047 0.000 2.278 187 V HA 0.170 4.290 4.120 -0.000 0.000 0.231 187 V C 1.132 177.234 176.094 0.013 0.000 1.048 187 V CA 1.295 63.604 62.300 0.016 0.000 1.015 187 V CB -0.527 31.325 31.823 0.047 0.000 0.652 187 V HN 1.127 nan 8.190 nan 0.000 0.466 188 M N 1.000 120.598 119.600 -0.003 0.000 4.046 188 M HA -0.146 4.334 4.480 -0.000 0.000 0.157 188 M C 0.078 176.393 176.300 0.025 0.000 1.532 188 M CA 0.587 55.889 55.300 0.004 0.000 1.097 188 M CB -0.660 31.944 32.600 0.006 0.000 1.346 188 M HN 0.719 nan 8.290 nan 0.000 0.191 189 T N 2.726 117.301 114.554 0.035 0.000 2.816 189 T HA 0.736 5.086 4.350 -0.000 0.000 0.282 189 T C 1.314 176.022 174.700 0.014 0.000 0.993 189 T CA -0.367 61.759 62.100 0.043 0.000 0.994 189 T CB 1.466 70.371 68.868 0.060 0.000 1.025 189 T HN 1.159 nan 8.240 nan 0.000 0.529 190 A N 0.132 122.955 122.820 0.006 0.000 2.032 190 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 190 A C 1.945 179.528 177.584 -0.001 0.000 1.165 190 A CA 2.135 54.166 52.037 -0.011 0.000 0.645 190 A CB -1.197 17.797 19.000 -0.012 0.000 0.807 190 A HN 1.034 nan 8.150 nan 0.000 0.453 191 D N -1.169 119.237 120.400 0.011 0.000 2.201 191 D HA 0.179 4.819 4.640 -0.000 0.000 0.209 191 D C 2.116 178.428 176.300 0.021 0.000 0.961 191 D CA 1.008 55.017 54.000 0.015 0.000 0.861 191 D CB -0.140 40.670 40.800 0.017 0.000 0.997 191 D HN 0.302 nan 8.370 nan 0.000 0.486 192 A N 0.186 123.019 122.820 0.022 0.000 1.865 192 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 192 A C 2.385 179.997 177.584 0.047 0.000 1.191 192 A CA 1.800 53.853 52.037 0.027 0.000 0.623 192 A CB -1.079 17.933 19.000 0.019 0.000 0.826 192 A HN 0.212 nan 8.150 nan 0.000 0.444 193 V N 0.544 120.483 119.914 0.042 0.000 2.453 193 V HA -0.324 3.796 4.120 -0.000 0.000 0.252 193 V C 2.507 178.662 176.094 0.101 0.000 1.068 193 V CA 2.492 64.835 62.300 0.072 0.000 1.070 193 V CB -0.848 30.948 31.823 -0.045 0.000 0.664 193 V HN 0.721 nan 8.190 nan 0.000 0.461 194 K N -0.027 120.405 120.400 0.054 0.000 2.057 194 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 194 K C 2.253 178.889 176.600 0.058 0.000 1.049 194 K CA 1.760 58.079 56.287 0.052 0.000 0.931 194 K CB -0.096 32.421 32.500 0.029 0.000 0.714 194 K HN 0.594 nan 8.250 nan 0.000 0.440 195 Q N 0.038 119.868 119.800 0.049 0.000 2.049 195 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 195 Q C 2.008 178.036 176.000 0.046 0.000 0.971 195 Q CA 1.383 57.209 55.803 0.039 0.000 0.833 195 Q CB 0.094 28.849 28.738 0.029 0.000 0.896 195 Q HN 0.120 nan 8.270 nan 0.000 0.434 196 V N 1.357 121.310 119.914 0.066 0.000 3.078 196 V HA -0.187 3.933 4.120 -0.000 0.000 0.265 196 V C 1.981 178.112 176.094 0.061 0.000 1.122 196 V CA 1.531 63.867 62.300 0.060 0.000 1.141 196 V CB -0.524 31.359 31.823 0.100 0.000 0.735 196 V HN 0.280 nan 8.190 nan 0.000 0.498 197 E N 1.674 121.941 120.200 0.112 0.000 2.028 197 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 197 E C 2.281 178.904 176.600 0.039 0.000 0.984 197 E CA 1.639 58.112 56.400 0.122 0.000 0.800 197 E CB -0.190 29.601 29.700 0.152 0.000 0.758 197 E HN 0.767 nan 8.360 nan 0.000 0.448 198 E N -0.050 120.169 120.200 0.033 0.000 2.385 198 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 198 E C 1.984 178.586 176.600 0.003 0.000 1.013 198 E CA 0.504 56.913 56.400 0.016 0.000 0.866 198 E CB -0.402 29.310 29.700 0.020 0.000 0.832 198 E HN 0.270 nan 8.360 nan 0.000 0.500 199 M N 0.924 120.526 119.600 0.002 0.000 2.213 199 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 199 M C 0.238 176.521 176.300 -0.028 0.000 1.062 199 M CA 1.092 56.390 55.300 -0.003 0.000 1.105 199 M CB 0.168 32.767 32.600 -0.002 0.000 1.385 199 M HN -0.043 nan 8.290 nan 0.000 0.417 200 L N 0.973 122.159 121.223 -0.061 0.000 2.317 200 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 200 L C 0.512 177.343 176.870 -0.066 0.000 1.024 200 L CA 0.109 54.892 54.840 -0.095 0.000 0.810 200 L CB -0.006 41.949 42.059 -0.174 0.000 1.240 200 L HN 0.476 nan 8.230 nan 0.000 0.427 201 A N 0.000 122.788 122.820 -0.053 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 201 A CB 0.000 18.977 19.000 -0.037 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486