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 2qam_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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 E N 3.467 123.650 120.200 -0.027 0.000 2.218 2 E HA 0.630 4.980 4.350 -0.000 0.000 0.263 2 E C -2.100 174.455 176.600 -0.076 0.000 0.879 2 E CA -0.392 55.979 56.400 -0.049 0.000 0.762 2 E CB 1.556 31.237 29.700 -0.031 0.000 1.166 2 E HN 0.718 nan 8.360 nan 0.000 0.415 3 L N 5.316 126.469 121.223 -0.117 0.000 2.298 3 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 3 L C -0.569 176.240 176.870 -0.103 0.000 1.013 3 L CA -0.865 53.889 54.840 -0.144 0.000 0.824 3 L CB 1.539 43.438 42.059 -0.267 0.000 1.221 3 L HN 0.385 nan 8.230 nan 0.000 0.418 4 V N 5.833 125.702 119.914 -0.075 0.000 2.763 4 V HA -0.063 4.056 4.120 -0.000 0.000 0.306 4 V C 1.329 177.391 176.094 -0.055 0.000 1.059 4 V CA 0.040 62.308 62.300 -0.053 0.000 1.138 4 V CB 1.146 32.946 31.823 -0.038 0.000 0.940 4 V HN 0.606 nan 8.190 nan 0.000 0.489 5 L N 5.280 126.477 121.223 -0.042 0.000 2.779 5 L HA 0.155 4.495 4.340 -0.000 0.000 0.239 5 L C 1.317 178.174 176.870 -0.021 0.000 1.245 5 L CA 0.377 55.196 54.840 -0.035 0.000 1.064 5 L CB -0.795 41.246 42.059 -0.029 0.000 1.350 5 L HN 0.840 nan 8.230 nan 0.000 0.455 6 K N 0.776 121.164 120.400 -0.021 0.000 1.867 6 K HA -0.360 3.960 4.320 -0.000 0.000 0.140 6 K C 1.094 177.689 176.600 -0.008 0.000 1.408 6 K CA 2.305 58.586 56.287 -0.010 0.000 0.461 6 K CB -1.153 31.348 32.500 0.001 0.000 0.594 6 K HN 0.612 nan 8.250 nan 0.000 0.888 7 D N 0.183 120.581 120.400 -0.003 0.000 2.205 7 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 7 D C 1.764 178.059 176.300 -0.009 0.000 1.002 7 D CA 2.796 56.793 54.000 -0.006 0.000 0.848 7 D CB -0.715 40.081 40.800 -0.005 0.000 0.975 7 D HN 0.643 nan 8.370 nan 0.000 0.449 8 A N -0.548 122.266 122.820 -0.009 0.000 2.009 8 A HA -0.309 4.011 4.320 -0.000 0.000 0.222 8 A C 1.339 178.915 177.584 -0.012 0.000 1.175 8 A CA 2.159 54.189 52.037 -0.011 0.000 0.651 8 A CB -0.951 18.042 19.000 -0.011 0.000 0.815 8 A HN 0.342 nan 8.150 nan 0.000 0.459 9 Q N -1.981 117.811 119.800 -0.014 0.000 2.460 9 Q HA -0.130 4.210 4.340 -0.000 0.000 0.311 9 Q C 0.382 176.372 176.000 -0.017 0.000 1.396 9 Q CA 0.868 56.662 55.803 -0.016 0.000 0.838 9 Q CB -1.912 26.818 28.738 -0.013 0.000 1.140 9 Q HN 0.545 nan 8.270 nan 0.000 0.415 10 S N -1.265 114.423 115.700 -0.020 0.000 2.730 10 S HA 0.651 5.121 4.470 -0.000 0.000 0.244 10 S C 0.432 175.016 174.600 -0.026 0.000 1.022 10 S CA 0.062 58.250 58.200 -0.020 0.000 1.014 10 S CB 0.890 64.080 63.200 -0.018 0.000 0.963 10 S HN 1.064 nan 8.310 nan 0.000 0.540 11 A N 1.262 124.062 122.820 -0.033 0.000 6.641 11 A HA -0.115 4.205 4.320 -0.000 0.000 0.244 11 A C 0.403 177.955 177.584 -0.054 0.000 2.164 11 A CA 0.537 52.548 52.037 -0.043 0.000 0.704 11 A CB -1.108 17.870 19.000 -0.036 0.000 0.982 11 A HN 0.363 nan 8.150 nan 0.000 0.376 12 L N -1.633 119.548 121.223 -0.070 0.000 2.860 12 L HA 0.229 4.569 4.340 -0.000 0.000 0.251 12 L C 0.988 177.815 176.870 -0.072 0.000 1.041 12 L CA 2.102 56.892 54.840 -0.084 0.000 0.985 12 L CB -0.970 41.005 42.059 -0.141 0.000 1.656 12 L HN 1.624 nan 8.230 nan 0.000 0.526 13 T N 1.125 115.637 114.554 -0.070 0.000 2.626 13 T HA -0.056 4.294 4.350 -0.000 0.000 0.494 13 T C -0.093 174.584 174.700 -0.039 0.000 0.803 13 T CA 0.736 62.810 62.100 -0.044 0.000 2.618 13 T CB -1.671 67.183 68.868 -0.024 0.000 1.693 13 T HN 0.268 nan 8.240 nan 0.000 0.539 14 V N -1.231 118.657 119.914 -0.043 0.000 3.184 14 V HA 0.965 5.085 4.120 -0.000 0.000 0.308 14 V C 0.681 176.829 176.094 0.090 0.000 1.243 14 V CA -0.690 61.619 62.300 0.014 0.000 1.058 14 V CB 1.978 33.754 31.823 -0.080 0.000 1.183 14 V HN 0.704 nan 8.190 nan 0.000 0.471 15 S N -0.786 115.025 115.700 0.185 0.000 2.523 15 S HA 0.211 4.681 4.470 -0.000 0.000 0.275 15 S C 0.708 175.412 174.600 0.173 0.000 1.281 15 S CA 0.128 58.416 58.200 0.146 0.000 1.050 15 S CB 0.607 63.877 63.200 0.115 0.000 0.937 15 S HN 0.953 nan 8.310 nan 0.000 0.492 16 E N 2.581 122.843 120.200 0.103 0.000 2.481 16 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 16 E C 0.813 177.454 176.600 0.068 0.000 1.047 16 E CA 0.686 57.142 56.400 0.093 0.000 0.867 16 E CB 0.106 29.841 29.700 0.058 0.000 0.858 16 E HN 0.795 nan 8.360 nan 0.000 0.513 17 T N -1.028 113.554 114.554 0.046 0.000 3.067 17 T HA -0.070 4.280 4.350 -0.000 0.000 0.257 17 T C 1.780 176.461 174.700 -0.031 0.000 1.105 17 T CA 1.276 63.382 62.100 0.010 0.000 1.104 17 T CB 0.213 69.083 68.868 0.003 0.000 0.925 17 T HN 0.247 nan 8.240 nan 0.000 0.498 18 T N -1.482 113.042 114.554 -0.050 0.000 2.971 18 T HA 0.271 4.621 4.350 -0.000 0.000 0.252 18 T C 0.841 175.292 174.700 -0.416 0.000 1.022 18 T CA -0.186 61.775 62.100 -0.231 0.000 0.980 18 T CB -0.153 68.543 68.868 -0.287 0.000 1.044 18 T HN 0.232 nan 8.240 nan 0.000 0.501 19 F N 0.692 120.639 119.950 -0.006 0.000 2.781 19 F HA 0.594 5.121 4.527 -0.000 0.000 0.322 19 F C 1.814 177.614 175.800 0.000 0.000 1.108 19 F CA -0.580 57.417 58.000 -0.005 0.000 1.179 19 F CB 1.213 40.208 39.000 -0.008 0.000 1.072 19 F HN 0.344 nan 8.300 nan 0.000 0.545 20 G N -0.457 108.422 108.800 0.131 0.000 3.342 20 G HA2 0.118 4.078 3.960 -0.000 0.000 0.252 20 G HA3 0.118 4.078 3.960 -0.000 0.000 0.252 20 G C 0.445 175.378 174.900 0.055 0.000 1.011 20 G CA -0.314 44.839 45.100 0.089 0.000 0.869 20 G HN 0.010 nan 8.290 nan 0.000 0.514 21 R N 1.749 122.270 120.500 0.036 0.000 2.811 21 R HA 0.209 4.549 4.340 -0.000 0.000 0.265 21 R C -0.210 176.124 176.300 0.057 0.000 1.026 21 R CA 0.203 56.319 56.100 0.028 0.000 1.142 21 R CB 0.155 30.454 30.300 -0.001 0.000 1.027 21 R HN 0.320 nan 8.270 nan 0.000 0.465 22 D N 1.628 122.065 120.400 0.061 0.000 2.294 22 D HA 0.162 4.802 4.640 -0.000 0.000 0.250 22 D C -0.715 175.680 176.300 0.159 0.000 1.058 22 D CA -0.568 53.490 54.000 0.097 0.000 0.950 22 D CB 0.310 41.152 40.800 0.070 0.000 1.158 22 D HN 0.338 nan 8.370 nan 0.000 0.453 23 F N 0.794 120.742 119.950 -0.004 0.000 2.538 23 F HA 0.177 4.703 4.527 -0.000 0.000 0.371 23 F C 0.567 176.366 175.800 -0.002 0.000 1.087 23 F CA -0.409 57.589 58.000 -0.004 0.000 1.250 23 F CB 0.216 39.216 39.000 -0.000 0.000 1.110 23 F HN 0.508 nan 8.300 nan 0.000 0.570 24 N N 4.483 122.928 118.700 -0.425 0.000 2.818 24 N HA 0.044 4.784 4.740 -0.000 0.000 0.301 24 N C 1.123 176.296 175.510 -0.562 0.000 1.821 24 N CA -0.091 52.746 53.050 -0.354 0.000 0.930 24 N CB 0.116 38.494 38.487 -0.182 0.000 1.263 24 N HN 0.864 nan 8.380 nan 0.000 0.487 25 E N 1.196 120.873 120.200 -0.871 0.000 2.095 25 E HA -0.325 4.025 4.350 -0.000 0.000 0.212 25 E C 1.742 178.188 176.600 -0.256 0.000 1.044 25 E CA 2.064 58.060 56.400 -0.673 0.000 0.857 25 E CB -0.043 29.457 29.700 -0.334 0.000 0.764 25 E HN 0.625 nan 8.360 nan 0.000 0.462 26 A N 0.510 123.230 122.820 -0.167 0.000 1.997 26 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 26 A C 2.069 179.640 177.584 -0.021 0.000 1.172 26 A CA 1.703 53.703 52.037 -0.062 0.000 0.645 26 A CB -0.648 18.319 19.000 -0.056 0.000 0.813 26 A HN 0.406 nan 8.150 nan 0.000 0.454 27 L N 0.117 121.290 121.223 -0.083 0.000 1.971 27 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 27 L C 2.630 179.481 176.870 -0.031 0.000 1.083 27 L CA 2.326 57.133 54.840 -0.054 0.000 0.753 27 L CB -0.751 41.258 42.059 -0.083 0.000 0.893 27 L HN 0.380 nan 8.230 nan 0.000 0.436 28 V N -1.842 118.025 119.914 -0.077 0.000 2.278 28 V HA -0.406 3.714 4.120 -0.000 0.000 0.251 28 V C 2.550 178.656 176.094 0.019 0.000 1.062 28 V CA 2.450 64.732 62.300 -0.029 0.000 1.038 28 V CB -1.885 29.907 31.823 -0.052 0.000 0.646 28 V HN 0.804 nan 8.190 nan 0.000 0.447 29 H N 0.622 119.660 119.070 -0.054 0.000 2.466 29 H HA -0.221 4.335 4.556 -0.000 0.000 0.297 29 H C 2.298 177.629 175.328 0.004 0.000 1.113 29 H CA 2.453 58.492 56.048 -0.016 0.000 1.273 29 H CB -0.116 29.629 29.762 -0.028 0.000 1.371 29 H HN 0.747 nan 8.280 nan 0.000 0.528 30 Q N -0.592 119.174 119.800 -0.056 0.000 2.089 30 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 30 Q C 2.231 178.205 176.000 -0.043 0.000 0.963 30 Q CA 1.288 57.047 55.803 -0.073 0.000 0.834 30 Q CB 0.140 28.879 28.738 0.000 0.000 0.906 30 Q HN 0.396 nan 8.270 nan 0.000 0.452 31 V N 1.525 121.447 119.914 0.013 0.000 2.261 31 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 31 V C 2.576 178.721 176.094 0.085 0.000 1.047 31 V CA 1.742 64.089 62.300 0.078 0.000 1.015 31 V CB -1.019 30.888 31.823 0.139 0.000 0.642 31 V HN 0.557 nan 8.190 nan 0.000 0.446 32 V N -1.350 118.589 119.914 0.042 0.000 2.380 32 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 32 V C 2.209 178.321 176.094 0.031 0.000 1.063 32 V CA 2.326 64.652 62.300 0.043 0.000 1.055 32 V CB -1.099 30.732 31.823 0.012 0.000 0.657 32 V HN 0.299 nan 8.190 nan 0.000 0.455 33 V N 0.859 120.731 119.914 -0.070 0.000 2.358 33 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 33 V C 3.124 179.210 176.094 -0.014 0.000 1.047 33 V CA 2.035 64.282 62.300 -0.088 0.000 1.035 33 V CB -1.139 30.565 31.823 -0.197 0.000 0.658 33 V HN 0.701 nan 8.190 nan 0.000 0.452 34 A N -0.958 121.866 122.820 0.007 0.000 1.892 34 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 34 A C 2.148 179.748 177.584 0.027 0.000 1.188 34 A CA 2.351 54.397 52.037 0.013 0.000 0.631 34 A CB -0.892 18.121 19.000 0.022 0.000 0.822 34 A HN 0.604 nan 8.150 nan 0.000 0.447 35 Y N 0.195 120.482 120.300 -0.021 0.000 2.242 35 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 35 Y C 2.729 178.620 175.900 -0.015 0.000 1.137 35 Y CA 0.949 59.044 58.100 -0.009 0.000 1.181 35 Y CB -0.398 38.074 38.460 0.021 0.000 0.989 35 Y HN 0.364 nan 8.280 nan 0.000 0.527 36 A N 0.708 123.610 122.820 0.136 0.000 1.849 36 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 36 A C 1.849 179.426 177.584 -0.012 0.000 1.202 36 A CA 1.463 53.536 52.037 0.059 0.000 0.629 36 A CB -1.602 17.407 19.000 0.015 0.000 0.834 36 A HN 0.446 nan 8.150 nan 0.000 0.447 37 A N -3.122 119.679 122.820 -0.032 0.000 2.261 37 A HA 0.450 4.770 4.320 -0.000 0.000 0.275 37 A C 2.028 179.569 177.584 -0.073 0.000 1.246 37 A CA 0.675 52.681 52.037 -0.053 0.000 0.810 37 A CB -0.991 18.002 19.000 -0.012 0.000 1.168 37 A HN 2.256 nan 8.150 nan 0.000 0.506 38 G N -1.679 107.093 108.800 -0.047 0.000 3.078 38 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.227 38 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.227 38 G C 1.502 176.341 174.900 -0.101 0.000 1.306 38 G CA 1.615 46.665 45.100 -0.083 0.000 0.841 38 G HN 2.051 nan 8.290 nan 0.000 0.530 39 A N 0.909 123.651 122.820 -0.131 0.000 2.209 39 A HA 0.335 4.655 4.320 -0.000 0.000 0.212 39 A C 1.531 179.077 177.584 -0.064 0.000 1.158 39 A CA 1.181 53.155 52.037 -0.105 0.000 0.742 39 A CB -0.160 18.786 19.000 -0.089 0.000 0.790 39 A HN 0.425 nan 8.150 nan 0.000 0.472 40 R N 0.542 121.000 120.500 -0.069 0.000 2.594 40 R HA 0.194 4.534 4.340 -0.000 0.000 0.272 40 R C -0.110 176.183 176.300 -0.012 0.000 1.074 40 R CA 0.130 56.179 56.100 -0.084 0.000 1.105 40 R CB 0.404 30.573 30.300 -0.219 0.000 1.008 40 R HN 0.607 nan 8.270 nan 0.000 0.472 41 Q N 0.555 120.350 119.800 -0.008 0.000 2.337 41 Q HA 0.357 4.697 4.340 -0.000 0.000 0.266 41 Q C 0.476 176.514 176.000 0.063 0.000 1.023 41 Q CA -0.518 55.301 55.803 0.027 0.000 0.829 41 Q CB 1.780 30.523 28.738 0.009 0.000 1.306 41 Q HN 0.773 nan 8.270 nan 0.000 0.449 42 G N 1.128 109.978 108.800 0.082 0.000 2.620 42 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.180 42 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.180 42 G C -0.087 174.849 174.900 0.059 0.000 1.545 42 G CA 0.899 46.056 45.100 0.093 0.000 0.866 42 G HN 1.291 nan 8.290 nan 0.000 0.432 43 T N -1.435 113.141 114.554 0.037 0.000 2.851 43 T HA -0.143 4.207 4.350 -0.000 0.000 0.470 43 T C -0.290 174.428 174.700 0.030 0.000 0.782 43 T CA 0.710 62.825 62.100 0.026 0.000 2.467 43 T CB -1.496 67.384 68.868 0.020 0.000 1.668 43 T HN 0.657 nan 8.240 nan 0.000 0.572 44 R N 1.725 122.242 120.500 0.028 0.000 2.513 44 R HA 0.823 5.163 4.340 -0.000 0.000 0.301 44 R C 1.059 177.373 176.300 0.022 0.000 0.968 44 R CA -0.158 55.959 56.100 0.030 0.000 0.872 44 R CB 1.709 32.032 30.300 0.038 0.000 1.177 44 R HN 0.700 nan 8.270 nan 0.000 0.444 45 A N 2.597 125.429 122.820 0.021 0.000 3.534 45 A HA 0.081 4.400 4.320 -0.000 0.000 0.160 45 A C -0.455 177.140 177.584 0.018 0.000 1.460 45 A CA 0.545 52.592 52.037 0.017 0.000 0.851 45 A CB -0.242 18.766 19.000 0.015 0.000 1.068 45 A HN 0.655 nan 8.150 nan 0.000 0.487 46 Q N -1.430 118.380 119.800 0.018 0.000 3.185 46 Q HA -0.108 4.232 4.340 -0.000 0.000 0.034 46 Q C -1.218 174.789 176.000 0.012 0.000 1.683 46 Q CA 1.019 56.834 55.803 0.019 0.000 0.263 46 Q CB -0.932 27.825 28.738 0.031 0.000 0.583 46 Q HN 0.702 nan 8.270 nan 0.000 0.322 47 K N 1.609 122.011 120.400 0.004 0.000 2.579 47 K HA 0.380 4.700 4.320 -0.000 0.000 0.250 47 K C 0.296 176.886 176.600 -0.016 0.000 0.952 47 K CA -0.236 56.048 56.287 -0.004 0.000 0.857 47 K CB 1.649 34.145 32.500 -0.006 0.000 1.123 47 K HN 0.735 nan 8.250 nan 0.000 0.433 48 T N -0.616 113.926 114.554 -0.020 0.000 2.724 48 T HA -0.029 4.321 4.350 -0.000 0.000 0.324 48 T C 1.313 175.981 174.700 -0.054 0.000 1.071 48 T CA -0.189 61.886 62.100 -0.041 0.000 1.061 48 T CB 0.595 69.441 68.868 -0.036 0.000 0.990 48 T HN 0.772 nan 8.240 nan 0.000 0.543 49 R N 0.569 121.022 120.500 -0.079 0.000 2.371 49 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 49 R C 1.939 178.191 176.300 -0.080 0.000 1.132 49 R CA 1.192 57.237 56.100 -0.090 0.000 1.027 49 R CB -0.801 29.425 30.300 -0.124 0.000 0.848 49 R HN 0.650 nan 8.270 nan 0.000 0.479 50 A N 1.842 124.624 122.820 -0.063 0.000 1.909 50 A HA 0.001 4.321 4.320 -0.000 0.000 0.209 50 A C 1.878 179.439 177.584 -0.039 0.000 1.247 50 A CA 0.383 52.389 52.037 -0.052 0.000 0.660 50 A CB -0.042 18.932 19.000 -0.044 0.000 0.910 50 A HN 0.387 nan 8.150 nan 0.000 0.465 51 E N 0.576 120.757 120.200 -0.031 0.000 2.097 51 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 51 E C 0.284 176.871 176.600 -0.022 0.000 1.000 51 E CA 0.892 57.279 56.400 -0.021 0.000 0.804 51 E CB -0.663 29.028 29.700 -0.015 0.000 0.740 51 E HN 0.330 nan 8.360 nan 0.000 0.454 52 V N 2.956 122.854 119.914 -0.026 0.000 2.814 52 V HA -0.079 4.041 4.120 -0.000 0.000 0.307 52 V C 0.953 177.033 176.094 -0.024 0.000 1.089 52 V CA 0.751 63.038 62.300 -0.022 0.000 1.212 52 V CB 0.586 32.394 31.823 -0.026 0.000 0.912 52 V HN 0.357 nan 8.190 nan 0.000 0.497 53 T N 2.225 116.770 114.554 -0.016 0.000 2.899 53 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 53 T C 0.342 175.031 174.700 -0.018 0.000 1.033 53 T CA 0.300 62.391 62.100 -0.015 0.000 1.084 53 T CB 1.547 70.410 68.868 -0.008 0.000 0.979 53 T HN 1.399 nan 8.240 nan 0.000 0.532 54 G N 0.635 109.422 108.800 -0.021 0.000 2.566 54 G HA2 0.445 4.405 3.960 -0.000 0.000 0.138 54 G HA3 0.445 4.405 3.960 -0.000 0.000 0.138 54 G C -0.842 174.043 174.900 -0.026 0.000 1.133 54 G CA -0.053 45.033 45.100 -0.023 0.000 1.037 54 G HN 1.204 nan 8.290 nan 0.000 0.491 55 S N -1.499 114.178 115.700 -0.038 0.000 2.537 55 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 55 S C 1.088 175.656 174.600 -0.055 0.000 1.142 55 S CA 0.836 59.015 58.200 -0.035 0.000 0.870 55 S CB 1.182 64.370 63.200 -0.020 0.000 1.112 55 S HN 1.824 nan 8.310 nan 0.000 0.466 56 G N 2.272 111.045 108.800 -0.046 0.000 2.432 56 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.219 56 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.219 56 G C 0.624 175.490 174.900 -0.057 0.000 1.135 56 G CA 0.645 45.711 45.100 -0.056 0.000 0.767 56 G HN 0.748 nan 8.290 nan 0.000 0.550 57 K N 0.500 120.882 120.400 -0.029 0.000 2.559 57 K HA 0.059 4.379 4.320 -0.000 0.000 0.279 57 K C -0.540 176.034 176.600 -0.044 0.000 0.967 57 K CA 0.467 56.749 56.287 -0.007 0.000 1.000 57 K CB 0.240 32.746 32.500 0.010 0.000 0.890 57 K HN -0.002 nan 8.250 nan 0.000 0.501 58 K N 4.453 124.843 120.400 -0.016 0.000 2.316 58 K HA 0.279 4.599 4.320 -0.000 0.000 0.251 58 K C -2.180 174.446 176.600 0.044 0.000 0.934 58 K CA -1.991 54.236 56.287 -0.100 0.000 0.802 58 K CB 1.479 33.785 32.500 -0.323 0.000 1.171 58 K HN 0.291 nan 8.250 nan 0.000 0.426 59 P HA -0.105 nan 4.420 nan 0.000 0.231 59 P C 0.043 177.492 177.300 0.248 0.000 1.158 59 P CA 0.345 63.530 63.100 0.141 0.000 0.763 59 P CB 0.103 31.915 31.700 0.187 0.000 0.805 60 W N -0.107 121.211 121.300 0.031 0.000 1.286 60 W HA -0.446 4.214 4.660 -0.000 0.000 0.260 60 W C 1.700 178.239 176.519 0.032 0.000 0.806 60 W CA 0.516 57.875 57.345 0.023 0.000 0.866 60 W CB -0.425 29.035 29.460 0.000 0.000 0.875 60 W HN -0.101 nan 8.180 nan 0.000 0.578 61 R N -0.940 119.721 120.500 0.269 0.000 3.405 61 R HA -0.282 4.058 4.340 -0.000 0.000 0.458 61 R C 1.104 177.303 176.300 -0.168 0.000 0.589 61 R CA 2.091 58.202 56.100 0.017 0.000 1.480 61 R CB -1.971 28.382 30.300 0.088 0.000 2.107 61 R HN 0.712 nan 8.270 nan 0.000 0.379 62 Q N 0.178 119.854 119.800 -0.206 0.000 2.398 62 Q HA -0.306 4.034 4.340 -0.000 0.000 0.434 62 Q C -0.668 175.254 176.000 -0.130 0.000 0.559 62 Q CA 2.984 58.508 55.803 -0.465 0.000 0.984 62 Q CB -0.693 27.331 28.738 -1.190 0.000 2.232 62 Q HN 0.530 nan 8.270 nan 0.000 0.978 63 K N -0.017 120.270 120.400 -0.189 0.000 2.149 63 K HA 0.386 4.706 4.320 -0.000 0.000 0.245 63 K C 0.961 177.526 176.600 -0.058 0.000 1.024 63 K CA 0.174 56.409 56.287 -0.086 0.000 0.899 63 K CB 0.372 32.815 32.500 -0.096 0.000 1.038 63 K HN 0.805 nan 8.250 nan 0.000 0.496 64 G N -0.038 108.745 108.800 -0.028 0.000 2.812 64 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 64 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 64 G C 0.406 175.308 174.900 0.004 0.000 1.275 64 G CA 0.407 45.497 45.100 -0.016 0.000 0.769 64 G HN 0.695 nan 8.290 nan 0.000 0.527 65 T N 1.260 115.824 114.554 0.017 0.000 2.897 65 T HA 0.522 4.872 4.350 -0.000 0.000 0.294 65 T C 1.814 176.542 174.700 0.045 0.000 1.004 65 T CA 0.751 62.874 62.100 0.038 0.000 1.106 65 T CB 1.057 69.963 68.868 0.063 0.000 0.949 65 T HN 1.220 nan 8.240 nan 0.000 0.520 66 G N 4.128 112.952 108.800 0.040 0.000 2.432 66 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.219 66 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.219 66 G C 0.753 175.683 174.900 0.051 0.000 1.135 66 G CA 0.601 45.723 45.100 0.037 0.000 0.767 66 G HN 0.909 nan 8.290 nan 0.000 0.550 67 R N 0.441 120.980 120.500 0.065 0.000 2.905 67 R HA 0.481 4.821 4.340 -0.000 0.000 0.273 67 R C 0.091 176.458 176.300 0.113 0.000 1.033 67 R CA 0.318 56.464 56.100 0.078 0.000 1.182 67 R CB 0.061 30.417 30.300 0.094 0.000 1.097 67 R HN 0.104 nan 8.270 nan 0.000 0.504 68 A N 1.517 124.410 122.820 0.122 0.000 2.310 68 A HA 0.406 4.726 4.320 -0.000 0.000 0.299 68 A C 0.340 178.069 177.584 0.242 0.000 1.147 68 A CA -0.784 51.346 52.037 0.154 0.000 0.818 68 A CB 0.483 19.553 19.000 0.116 0.000 1.096 68 A HN 0.750 nan 8.150 nan 0.000 0.495 69 R N 1.153 121.819 120.500 0.277 0.000 3.090 69 R HA -0.313 4.027 4.340 -0.000 0.000 0.631 69 R C 0.761 177.202 176.300 0.236 0.000 0.534 69 R CA 2.204 58.540 56.100 0.393 0.000 0.927 69 R CB -2.017 28.418 30.300 0.225 0.000 0.610 69 R HN 2.306 nan 8.270 nan 0.000 0.362 70 S N -1.981 113.667 115.700 -0.088 0.000 2.791 70 S HA 0.022 4.492 4.470 -0.000 0.000 0.855 70 S C 0.309 174.252 174.600 -1.095 0.000 0.833 70 S CA 1.117 59.095 58.200 -0.370 0.000 1.520 70 S CB -1.063 62.188 63.200 0.084 0.000 1.092 70 S HN 1.106 nan 8.310 nan 0.000 0.298 71 G N 1.701 109.900 108.800 -1.002 0.000 2.945 71 G HA2 0.549 4.509 3.960 -0.000 0.000 0.225 71 G HA3 0.549 4.509 3.960 -0.000 0.000 0.225 71 G C 0.148 174.601 174.900 -0.745 0.000 1.046 71 G CA 0.684 45.174 45.100 -1.015 0.000 0.842 71 G HN 1.876 nan 8.290 nan 0.000 0.543 72 S N -0.892 114.329 115.700 -0.799 0.000 2.556 72 S HA 0.266 4.736 4.470 -0.000 0.000 0.280 72 S C -0.637 173.469 174.600 -0.824 0.000 1.141 72 S CA -0.638 57.188 58.200 -0.624 0.000 0.883 72 S CB 1.105 64.036 63.200 -0.448 0.000 1.103 72 S HN 0.207 nan 8.310 nan 0.000 0.453 73 I N 3.531 123.804 120.570 -0.495 0.000 3.688 73 I HA 0.315 4.485 4.170 -0.000 0.000 0.307 73 I C 0.616 176.607 176.117 -0.209 0.000 1.287 73 I CA 0.429 61.525 61.300 -0.341 0.000 1.192 73 I CB -0.466 37.503 38.000 -0.052 0.000 1.043 73 I HN 0.590 nan 8.210 nan 0.000 0.442 74 K N -0.495 119.719 120.400 -0.310 0.000 2.517 74 K HA 0.233 4.553 4.320 -0.000 0.000 0.210 74 K C 0.457 176.943 176.600 -0.190 0.000 1.166 74 K CA -0.147 56.038 56.287 -0.170 0.000 1.030 74 K CB 0.804 33.215 32.500 -0.148 0.000 0.974 74 K HN 0.094 nan 8.250 nan 0.000 0.585 75 S N 3.394 118.880 115.700 -0.358 0.000 2.596 75 S HA -0.004 4.466 4.470 -0.000 0.000 0.298 75 S C -1.852 172.722 174.600 -0.043 0.000 1.255 75 S CA -0.675 57.351 58.200 -0.290 0.000 1.083 75 S CB 0.523 63.380 63.200 -0.572 0.000 0.837 75 S HN 0.049 nan 8.310 nan 0.000 0.499 76 P HA -0.174 nan 4.420 nan 0.000 0.218 76 P C 0.917 178.248 177.300 0.052 0.000 1.147 76 P CA 1.186 64.269 63.100 -0.028 0.000 0.827 76 P CB -0.003 31.637 31.700 -0.099 0.000 0.778 77 I N -3.498 117.149 120.570 0.128 0.000 2.193 77 I HA -0.124 4.046 4.170 -0.000 0.000 0.240 77 I C 1.704 177.973 176.117 0.253 0.000 1.084 77 I CA 0.415 61.829 61.300 0.189 0.000 1.365 77 I CB -0.780 37.383 38.000 0.272 0.000 1.064 77 I HN -0.021 nan 8.210 nan 0.000 0.410 78 W N 2.678 123.943 121.300 -0.057 0.000 2.456 78 W HA -0.160 4.500 4.660 -0.000 0.000 0.343 78 W C 1.989 178.483 176.519 -0.040 0.000 1.211 78 W CA 0.001 57.316 57.345 -0.050 0.000 1.353 78 W CB 0.304 29.728 29.460 -0.060 0.000 1.189 78 W HN 0.229 nan 8.180 nan 0.000 0.587 79 R N 1.690 122.221 120.500 0.052 0.000 2.325 79 R HA -0.181 4.159 4.340 -0.000 0.000 0.208 79 R C 1.107 177.443 176.300 0.060 0.000 1.043 79 R CA 2.100 58.211 56.100 0.018 0.000 0.829 79 R CB -0.895 29.386 30.300 -0.032 0.000 0.763 79 R HN 0.468 nan 8.270 nan 0.000 0.446 80 S N -0.480 115.258 115.700 0.064 0.000 2.576 80 S HA 0.442 4.912 4.470 -0.000 0.000 0.276 80 S C 0.095 174.733 174.600 0.064 0.000 1.339 80 S CA -0.325 57.907 58.200 0.053 0.000 1.039 80 S CB 1.264 64.489 63.200 0.041 0.000 0.902 80 S HN 0.953 nan 8.310 nan 0.000 0.516 81 G N 0.998 109.819 108.800 0.035 0.000 3.000 81 G HA2 0.419 4.379 3.960 -0.000 0.000 0.686 81 G HA3 0.419 4.379 3.960 -0.000 0.000 0.686 81 G C 0.249 175.158 174.900 0.015 0.000 1.114 81 G CA -0.304 44.806 45.100 0.018 0.000 0.902 81 G HN 2.096 nan 8.290 nan 0.000 0.564 82 G N -0.644 108.150 108.800 -0.010 0.000 2.168 82 G HA2 0.555 4.515 3.960 -0.000 0.000 0.066 82 G HA3 0.555 4.515 3.960 -0.000 0.000 0.066 82 G C 0.325 175.198 174.900 -0.045 0.000 0.769 82 G CA 1.205 46.288 45.100 -0.029 0.000 1.176 82 G HN 2.427 nan 8.290 nan 0.000 0.423 83 V N 1.482 121.372 119.914 -0.040 0.000 4.959 83 V HA -0.241 3.879 4.120 -0.000 0.000 0.370 83 V C 1.795 177.824 176.094 -0.109 0.000 0.656 83 V CA 1.614 63.889 62.300 -0.042 0.000 1.480 83 V CB -2.439 29.377 31.823 -0.012 0.000 1.789 83 V HN 1.309 nan 8.190 nan 0.000 0.474 84 T N 2.237 116.673 114.554 -0.197 0.000 2.564 84 T HA -0.214 4.136 4.350 -0.000 0.000 0.264 84 T C 0.468 174.810 174.700 -0.597 0.000 1.100 84 T CA 2.716 64.525 62.100 -0.484 0.000 1.171 84 T CB -0.199 68.251 68.868 -0.696 0.000 0.863 84 T HN 0.557 nan 8.240 nan 0.000 0.430 85 F N 1.356 121.306 119.950 -0.001 0.000 2.319 85 F HA 0.621 5.148 4.527 -0.000 0.000 0.356 85 F C 0.397 176.196 175.800 -0.001 0.000 1.100 85 F CA -1.613 56.386 58.000 -0.003 0.000 1.220 85 F CB -0.064 38.935 39.000 -0.001 0.000 1.506 85 F HN 0.088 nan 8.300 nan 0.000 0.512 86 A N 2.155 125.034 122.820 0.097 0.000 2.513 86 A HA 0.491 4.811 4.320 -0.000 0.000 0.274 86 A C 0.865 178.493 177.584 0.074 0.000 1.115 86 A CA -0.012 52.063 52.037 0.064 0.000 0.792 86 A CB -0.688 18.328 19.000 0.026 0.000 1.053 86 A HN 0.777 nan 8.150 nan 0.000 0.515 87 A N 4.258 127.122 122.820 0.072 0.000 2.520 87 A HA 0.500 4.820 4.320 -0.000 0.000 0.235 87 A C 0.699 178.305 177.584 0.038 0.000 1.065 87 A CA 0.209 52.280 52.037 0.056 0.000 0.764 87 A CB 0.168 19.200 19.000 0.054 0.000 1.002 87 A HN 0.832 nan 8.150 nan 0.000 0.502 88 R N 0.496 121.011 120.500 0.026 0.000 2.888 88 R HA 0.483 4.823 4.340 -0.000 0.000 0.264 88 R C -3.063 173.243 176.300 0.009 0.000 1.045 88 R CA -2.547 53.562 56.100 0.015 0.000 0.962 88 R CB -0.215 30.091 30.300 0.009 0.000 1.210 88 R HN 0.380 nan 8.270 nan 0.000 0.479 89 P HA -0.033 nan 4.420 nan 0.000 0.255 89 P C -0.435 176.853 177.300 -0.020 0.000 1.173 89 P CA 0.738 63.841 63.100 0.005 0.000 0.780 89 P CB 0.354 32.055 31.700 0.002 0.000 0.758 90 Q N 2.038 121.823 119.800 -0.025 0.000 2.207 90 Q HA 0.478 4.818 4.340 -0.000 0.000 0.237 90 Q C -0.510 175.395 176.000 -0.158 0.000 0.998 90 Q CA -0.562 55.155 55.803 -0.144 0.000 0.951 90 Q CB 1.103 29.669 28.738 -0.287 0.000 1.213 90 Q HN 0.304 nan 8.270 nan 0.000 0.499 91 D N -0.178 120.032 120.400 -0.317 0.000 2.323 91 D HA 0.188 4.828 4.640 -0.000 0.000 0.242 91 D C -1.533 174.622 176.300 -0.242 0.000 1.347 91 D CA -0.386 53.514 54.000 -0.167 0.000 0.988 91 D CB 0.305 41.050 40.800 -0.092 0.000 1.314 91 D HN 0.446 nan 8.370 nan 0.000 0.564 92 H N 1.367 120.418 119.070 -0.033 0.000 2.640 92 H HA 0.447 5.003 4.556 -0.000 0.000 0.220 92 H C -0.350 174.950 175.328 -0.046 0.000 1.852 92 H CA -0.522 55.505 56.048 -0.035 0.000 1.275 92 H CB 0.295 30.038 29.762 -0.031 0.000 1.675 92 H HN 0.017 nan 8.280 nan 0.000 0.523 93 S N 2.106 117.820 115.700 0.024 0.000 2.488 93 S HA 0.163 4.633 4.470 -0.000 0.000 0.310 93 S C 0.221 174.808 174.600 -0.022 0.000 1.093 93 S CA -0.800 57.394 58.200 -0.010 0.000 1.129 93 S CB 0.387 63.568 63.200 -0.032 0.000 0.989 93 S HN 0.554 nan 8.310 nan 0.000 0.479 94 Q N 1.875 121.664 119.800 -0.018 0.000 2.471 94 Q HA 0.227 4.567 4.340 -0.000 0.000 0.223 94 Q C 1.281 177.260 176.000 -0.036 0.000 1.045 94 Q CA -0.289 55.502 55.803 -0.021 0.000 0.956 94 Q CB 0.860 29.589 28.738 -0.015 0.000 1.249 94 Q HN 0.469 nan 8.270 nan 0.000 0.549 95 K N 0.112 120.493 120.400 -0.031 0.000 2.019 95 K HA 0.002 4.322 4.320 -0.000 0.000 0.209 95 K C -0.367 176.208 176.600 -0.041 0.000 1.032 95 K CA 0.727 56.992 56.287 -0.037 0.000 0.947 95 K CB 0.182 32.667 32.500 -0.026 0.000 0.757 95 K HN 0.434 nan 8.250 nan 0.000 0.444 96 V N 3.073 122.975 119.914 -0.021 0.000 4.190 96 V HA -0.203 3.917 4.120 -0.000 0.000 0.437 96 V C -0.794 175.297 176.094 -0.005 0.000 0.680 96 V CA 0.277 62.573 62.300 -0.005 0.000 1.799 96 V CB -1.709 30.110 31.823 -0.006 0.000 2.188 96 V HN 0.597 nan 8.190 nan 0.000 0.488 97 N N 4.849 123.556 118.700 0.011 0.000 2.273 97 N HA 0.013 4.753 4.740 -0.000 0.000 0.227 97 N C 1.282 176.823 175.510 0.052 0.000 1.292 97 N CA 0.392 53.453 53.050 0.018 0.000 0.875 97 N CB 0.736 39.234 38.487 0.018 0.000 1.105 97 N HN 0.882 nan 8.380 nan 0.000 0.434 98 K N 1.433 121.863 120.400 0.051 0.000 2.020 98 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 98 K C 1.174 177.846 176.600 0.120 0.000 1.050 98 K CA 1.509 57.854 56.287 0.097 0.000 0.929 98 K CB -0.104 32.434 32.500 0.063 0.000 0.714 98 K HN 0.404 nan 8.250 nan 0.000 0.443 99 K N 0.087 120.527 120.400 0.067 0.000 2.147 99 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 99 K C 2.192 178.820 176.600 0.047 0.000 1.049 99 K CA 1.774 58.087 56.287 0.044 0.000 0.936 99 K CB -0.118 32.396 32.500 0.023 0.000 0.722 99 K HN 0.288 nan 8.250 nan 0.000 0.446 100 M N -0.564 119.075 119.600 0.064 0.000 2.476 100 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 100 M C 1.784 178.152 176.300 0.113 0.000 1.079 100 M CA 0.992 56.329 55.300 0.061 0.000 1.104 100 M CB -0.010 32.621 32.600 0.052 0.000 1.409 100 M HN 0.141 nan 8.290 nan 0.000 0.467 101 Y N 1.291 121.586 120.300 -0.009 0.000 2.153 101 Y HA -0.079 4.471 4.550 -0.000 0.000 0.289 101 Y C 2.356 178.246 175.900 -0.015 0.000 1.119 101 Y CA 1.437 59.534 58.100 -0.004 0.000 1.116 101 Y CB -0.221 38.243 38.460 0.007 0.000 1.004 101 Y HN 0.020 nan 8.280 nan 0.000 0.501 102 R N 0.205 120.650 120.500 -0.092 0.000 2.094 102 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 102 R C 2.570 178.770 176.300 -0.168 0.000 1.137 102 R CA 1.361 57.342 56.100 -0.198 0.000 0.943 102 R CB -1.879 28.370 30.300 -0.084 0.000 0.850 102 R HN 0.528 nan 8.270 nan 0.000 0.433 103 G N 1.148 109.897 108.800 -0.085 0.000 2.505 103 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 103 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 103 G C 1.674 176.520 174.900 -0.090 0.000 1.145 103 G CA 1.605 46.662 45.100 -0.073 0.000 0.761 103 G HN 0.496 nan 8.290 nan 0.000 0.571 104 A N 0.389 123.155 122.820 -0.090 0.000 1.841 104 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 104 A C 1.875 179.381 177.584 -0.131 0.000 1.195 104 A CA 0.657 52.644 52.037 -0.084 0.000 0.611 104 A CB -0.452 18.532 19.000 -0.027 0.000 0.835 104 A HN 0.307 nan 8.150 nan 0.000 0.443 105 L N -0.378 120.691 121.223 -0.257 0.000 2.858 105 L HA 0.026 4.366 4.340 -0.000 0.000 0.243 105 L C 0.983 177.708 176.870 -0.242 0.000 1.416 105 L CA 0.521 55.187 54.840 -0.289 0.000 1.182 105 L CB -0.467 41.296 42.059 -0.493 0.000 1.564 105 L HN 0.510 nan 8.230 nan 0.000 0.436 106 K N -1.526 118.773 120.400 -0.168 0.000 3.157 106 K HA -0.008 4.312 4.320 -0.000 0.000 0.227 106 K C 1.804 178.362 176.600 -0.069 0.000 2.067 106 K CA 0.697 56.881 56.287 -0.172 0.000 1.439 106 K CB 0.050 32.455 32.500 -0.159 0.000 2.372 106 K HN 0.234 nan 8.250 nan 0.000 0.557 107 S N 1.604 117.299 115.700 -0.009 0.000 2.507 107 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 107 S C 1.649 176.402 174.600 0.255 0.000 0.988 107 S CA 0.576 58.846 58.200 0.116 0.000 0.944 107 S CB 0.016 63.255 63.200 0.064 0.000 0.762 107 S HN 0.216 nan 8.310 nan 0.000 0.526 108 I N 0.005 120.653 120.570 0.129 0.000 3.645 108 I HA 0.280 4.450 4.170 -0.000 0.000 0.300 108 I C 1.552 177.708 176.117 0.065 0.000 1.260 108 I CA 0.372 61.769 61.300 0.163 0.000 1.365 108 I CB 0.069 38.115 38.000 0.077 0.000 1.077 108 I HN 0.316 nan 8.210 nan 0.000 0.439 109 L N -0.335 120.890 121.223 0.003 0.000 2.200 109 L HA 0.101 4.441 4.340 -0.000 0.000 0.200 109 L C 2.494 179.385 176.870 0.036 0.000 1.072 109 L CA 1.439 56.268 54.840 -0.018 0.000 0.787 109 L CB -0.593 41.381 42.059 -0.142 0.000 0.957 109 L HN -0.026 nan 8.230 nan 0.000 0.459 110 S N -0.595 115.120 115.700 0.024 0.000 2.370 110 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 110 S C 1.955 176.586 174.600 0.052 0.000 1.033 110 S CA 1.278 59.523 58.200 0.076 0.000 1.011 110 S CB -0.287 62.949 63.200 0.059 0.000 0.852 110 S HN 0.435 nan 8.310 nan 0.000 0.457 111 E N 1.241 121.457 120.200 0.027 0.000 2.097 111 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 111 E C 2.034 178.596 176.600 -0.063 0.000 1.000 111 E CA 1.136 57.487 56.400 -0.081 0.000 0.804 111 E CB -0.587 28.988 29.700 -0.208 0.000 0.740 111 E HN 0.529 nan 8.360 nan 0.000 0.454 112 L N -0.298 120.917 121.223 -0.013 0.000 2.013 112 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 112 L C 2.631 179.508 176.870 0.011 0.000 1.073 112 L CA 1.128 55.968 54.840 0.001 0.000 0.753 112 L CB -0.651 41.426 42.059 0.030 0.000 0.890 112 L HN 0.036 nan 8.230 nan 0.000 0.432 113 V N -0.214 119.727 119.914 0.045 0.000 2.233 113 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 113 V C 2.667 178.767 176.094 0.010 0.000 1.050 113 V CA 1.915 64.241 62.300 0.043 0.000 1.010 113 V CB -0.594 31.283 31.823 0.090 0.000 0.637 113 V HN 0.415 nan 8.190 nan 0.000 0.444 114 R N -0.379 120.121 120.500 0.001 0.000 2.094 114 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 114 R C 2.105 178.385 176.300 -0.034 0.000 1.137 114 R CA 1.791 57.879 56.100 -0.020 0.000 0.943 114 R CB -0.358 29.919 30.300 -0.040 0.000 0.850 114 R HN 0.574 nan 8.270 nan 0.000 0.433 115 Q N 1.262 121.033 119.800 -0.049 0.000 2.387 115 Q HA -0.038 4.302 4.340 -0.000 0.000 0.211 115 Q C -0.974 175.009 176.000 -0.027 0.000 0.952 115 Q CA 0.243 56.017 55.803 -0.049 0.000 0.957 115 Q CB -0.256 28.440 28.738 -0.070 0.000 1.002 115 Q HN 0.434 nan 8.270 nan 0.000 0.502 116 D N -0.197 120.192 120.400 -0.018 0.000 2.980 116 D HA -0.240 4.400 4.640 -0.000 0.000 0.218 116 D C -0.343 175.952 176.300 -0.008 0.000 1.225 116 D CA 0.618 54.611 54.000 -0.011 0.000 0.804 116 D CB -0.698 40.095 40.800 -0.011 0.000 0.906 116 D HN 0.295 nan 8.370 nan 0.000 0.396 117 R N 0.432 120.930 120.500 -0.004 0.000 2.592 117 R HA 0.332 4.672 4.340 -0.000 0.000 0.439 117 R C -0.275 176.026 176.300 0.002 0.000 0.995 117 R CA -0.568 55.532 56.100 0.000 0.000 1.141 117 R CB 0.864 31.165 30.300 0.001 0.000 1.495 117 R HN 0.395 nan 8.270 nan 0.000 0.579 118 L N 2.398 123.622 121.223 0.001 0.000 2.384 118 L HA 0.444 4.784 4.340 -0.000 0.000 0.261 118 L C -0.763 176.098 176.870 -0.014 0.000 1.024 118 L CA -0.662 54.178 54.840 -0.000 0.000 0.899 118 L CB 1.010 43.082 42.059 0.021 0.000 1.243 118 L HN 0.114 nan 8.230 nan 0.000 0.449 119 I N 4.653 125.214 120.570 -0.015 0.000 2.227 119 I HA 0.079 4.249 4.170 -0.000 0.000 0.297 119 I C 0.431 176.544 176.117 -0.007 0.000 1.173 119 I CA -0.025 61.270 61.300 -0.008 0.000 1.356 119 I CB 0.743 38.746 38.000 0.006 0.000 1.485 119 I HN 0.134 nan 8.210 nan 0.000 0.604 120 V N 8.347 128.248 119.914 -0.021 0.000 2.427 120 V HA 0.409 4.529 4.120 -0.000 0.000 0.268 120 V C 0.121 176.215 176.094 -0.000 0.000 1.046 120 V CA -0.170 62.117 62.300 -0.021 0.000 0.970 120 V CB 1.336 33.123 31.823 -0.060 0.000 1.001 120 V HN 0.447 nan 8.190 nan 0.000 0.476 121 V N 3.867 123.801 119.914 0.032 0.000 2.960 121 V HA 0.770 4.890 4.120 -0.000 0.000 0.315 121 V C -0.369 175.751 176.094 0.043 0.000 1.087 121 V CA -0.948 61.379 62.300 0.045 0.000 0.982 121 V CB 2.028 33.905 31.823 0.089 0.000 1.039 121 V HN 0.913 nan 8.190 nan 0.000 0.437 122 E N 2.518 122.733 120.200 0.025 0.000 1.795 122 E HA 0.421 4.771 4.350 -0.000 0.000 0.261 122 E C -0.465 176.153 176.600 0.031 0.000 1.238 122 E CA -0.085 56.326 56.400 0.019 0.000 1.001 122 E CB -0.763 28.939 29.700 0.004 0.000 1.065 122 E HN 0.711 nan 8.360 nan 0.000 0.418 123 K N 0.873 121.307 120.400 0.056 0.000 6.750 123 K HA -0.167 4.153 4.320 -0.000 0.000 0.600 123 K C -1.069 175.608 176.600 0.128 0.000 2.563 123 K CA 0.217 56.550 56.287 0.077 0.000 2.004 123 K CB -0.512 32.009 32.500 0.036 0.000 2.501 123 K HN 0.483 nan 8.250 nan 0.000 0.183 124 F N 1.930 121.876 119.950 -0.007 0.000 2.574 124 F HA 0.658 5.185 4.527 -0.000 0.000 0.313 124 F C -0.555 175.246 175.800 0.000 0.000 1.130 124 F CA 0.073 58.070 58.000 -0.006 0.000 0.936 124 F CB 2.193 41.187 39.000 -0.010 0.000 1.219 124 F HN 0.518 nan 8.300 nan 0.000 0.445 125 S N 3.913 119.586 115.700 -0.046 0.000 2.615 125 S HA 0.749 5.219 4.470 -0.000 0.000 0.268 125 S C -2.409 172.151 174.600 -0.066 0.000 1.146 125 S CA -0.520 57.718 58.200 0.063 0.000 0.818 125 S CB 1.192 64.418 63.200 0.043 0.000 1.111 125 S HN 0.858 nan 8.310 nan 0.000 0.465 126 V N 1.968 121.893 119.914 0.019 0.000 2.960 126 V HA 0.600 4.720 4.120 -0.000 0.000 0.315 126 V C 0.443 176.537 176.094 -0.001 0.000 1.087 126 V CA -0.425 61.872 62.300 -0.004 0.000 0.982 126 V CB 1.906 33.755 31.823 0.043 0.000 1.039 126 V HN 1.038 nan 8.190 nan 0.000 0.437 127 E N 2.716 122.909 120.200 -0.010 0.000 2.016 127 E HA 0.192 4.542 4.350 -0.000 0.000 0.190 127 E C 0.487 177.091 176.600 0.008 0.000 0.985 127 E CA 1.371 57.768 56.400 -0.005 0.000 0.802 127 E CB -0.117 29.576 29.700 -0.012 0.000 0.762 127 E HN 0.758 nan 8.360 nan 0.000 0.448 128 A N 0.919 123.745 122.820 0.011 0.000 2.469 128 A HA 0.540 4.860 4.320 -0.000 0.000 0.299 128 A C -2.628 174.968 177.584 0.022 0.000 1.098 128 A CA -1.731 50.316 52.037 0.016 0.000 0.737 128 A CB 1.313 20.319 19.000 0.011 0.000 1.312 128 A HN -0.172 nan 8.150 nan 0.000 0.414 129 P HA 0.108 nan 4.420 nan 0.000 0.248 129 P C -0.986 176.322 177.300 0.014 0.000 1.550 129 P CA 0.786 63.901 63.100 0.025 0.000 1.252 129 P CB -0.182 31.534 31.700 0.027 0.000 1.869 130 K N 1.098 121.507 120.400 0.014 0.000 2.601 130 K HA 0.202 4.522 4.320 -0.000 0.000 0.249 130 K C 0.496 177.103 176.600 0.011 0.000 0.966 130 K CA -0.312 55.981 56.287 0.010 0.000 0.827 130 K CB 1.538 34.044 32.500 0.009 0.000 1.178 130 K HN 0.093 nan 8.250 nan 0.000 0.437 131 T N -0.729 113.829 114.554 0.005 0.000 3.722 131 T HA 0.099 4.449 4.350 -0.000 0.000 0.247 131 T C 0.859 175.568 174.700 0.016 0.000 1.004 131 T CA 0.524 62.629 62.100 0.009 0.000 0.947 131 T CB -0.018 68.850 68.868 -0.000 0.000 1.114 131 T HN 0.512 nan 8.240 nan 0.000 0.633 132 K N -0.168 120.242 120.400 0.016 0.000 2.485 132 K HA 0.319 4.639 4.320 -0.000 0.000 0.200 132 K C 1.830 178.439 176.600 0.016 0.000 1.344 132 K CA -0.075 56.222 56.287 0.015 0.000 0.948 132 K CB 0.152 32.658 32.500 0.010 0.000 1.454 132 K HN 0.317 nan 8.250 nan 0.000 0.502 133 L N 1.722 122.953 121.223 0.013 0.000 2.017 133 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 133 L C 2.465 179.344 176.870 0.016 0.000 1.073 133 L CA 0.842 55.686 54.840 0.007 0.000 0.745 133 L CB -0.632 41.429 42.059 0.002 0.000 0.894 133 L HN 0.211 nan 8.230 nan 0.000 0.432 134 L N 0.800 122.046 121.223 0.037 0.000 2.131 134 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 134 L C 2.533 179.447 176.870 0.075 0.000 1.092 134 L CA 1.826 56.711 54.840 0.076 0.000 0.759 134 L CB -0.795 41.324 42.059 0.100 0.000 0.903 134 L HN 0.140 nan 8.230 nan 0.000 0.435 135 A N -1.181 121.668 122.820 0.049 0.000 2.067 135 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 135 A C 2.194 179.800 177.584 0.038 0.000 1.158 135 A CA 1.451 53.515 52.037 0.045 0.000 0.661 135 A CB -0.404 18.616 19.000 0.033 0.000 0.801 135 A HN 0.584 nan 8.150 nan 0.000 0.452 136 Q N 0.142 119.958 119.800 0.027 0.000 2.084 136 Q HA -0.039 4.301 4.340 -0.000 0.000 0.194 136 Q C 1.974 177.981 176.000 0.012 0.000 0.969 136 Q CA 1.906 57.717 55.803 0.014 0.000 0.829 136 Q CB -0.314 28.425 28.738 0.002 0.000 0.904 136 Q HN 0.360 nan 8.270 nan 0.000 0.464 137 K N 0.190 120.590 120.400 0.000 0.000 2.163 137 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 137 K C 1.747 178.365 176.600 0.031 0.000 1.048 137 K CA 1.807 58.077 56.287 -0.029 0.000 0.928 137 K CB -0.625 31.824 32.500 -0.085 0.000 0.716 137 K HN 0.359 nan 8.250 nan 0.000 0.459 138 L N 0.270 121.541 121.223 0.079 0.000 1.961 138 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 138 L C 2.591 179.494 176.870 0.056 0.000 1.075 138 L CA 1.943 56.840 54.840 0.095 0.000 0.749 138 L CB -0.750 41.362 42.059 0.089 0.000 0.890 138 L HN 0.274 nan 8.230 nan 0.000 0.433 139 K N 0.240 120.664 120.400 0.040 0.000 2.127 139 K HA -0.297 4.023 4.320 -0.000 0.000 0.212 139 K C 1.615 178.227 176.600 0.020 0.000 1.050 139 K CA 2.441 58.744 56.287 0.027 0.000 0.929 139 K CB -0.174 32.338 32.500 0.020 0.000 0.715 139 K HN 0.300 nan 8.250 nan 0.000 0.457 140 D N 0.356 120.765 120.400 0.014 0.000 2.084 140 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 140 D C 1.708 178.015 176.300 0.011 0.000 0.990 140 D CA 1.703 55.706 54.000 0.004 0.000 0.826 140 D CB -0.162 40.630 40.800 -0.012 0.000 0.971 140 D HN 0.397 nan 8.370 nan 0.000 0.453 141 M N -0.030 119.585 119.600 0.025 0.000 2.628 141 M HA 0.321 4.801 4.480 -0.000 0.000 0.232 141 M C 0.407 176.731 176.300 0.041 0.000 1.128 141 M CA 0.095 55.418 55.300 0.038 0.000 1.040 141 M CB 0.231 32.875 32.600 0.073 0.000 1.608 141 M HN -0.053 nan 8.290 nan 0.000 0.507 142 A N 1.627 124.468 122.820 0.035 0.000 2.362 142 A HA -0.154 4.166 4.320 -0.000 0.000 0.290 142 A C -0.427 177.181 177.584 0.039 0.000 1.441 142 A CA 0.554 52.610 52.037 0.031 0.000 0.743 142 A CB -2.072 16.942 19.000 0.023 0.000 1.125 142 A HN 0.574 nan 8.150 nan 0.000 0.378 143 L N 0.369 121.622 121.223 0.050 0.000 2.381 143 L HA 0.701 5.041 4.340 -0.000 0.000 0.274 143 L C 0.119 177.019 176.870 0.049 0.000 0.988 143 L CA -0.341 54.530 54.840 0.052 0.000 0.824 143 L CB 1.965 44.066 42.059 0.071 0.000 1.263 143 L HN 0.778 nan 8.230 nan 0.000 0.410 144 E N 2.356 122.583 120.200 0.044 0.000 2.308 144 E HA 0.291 4.641 4.350 -0.000 0.000 0.275 144 E C -0.976 175.661 176.600 0.061 0.000 0.890 144 E CA -0.806 55.624 56.400 0.048 0.000 0.754 144 E CB 2.029 31.754 29.700 0.042 0.000 1.207 144 E HN 0.477 nan 8.360 nan 0.000 0.426 145 D N 1.362 121.811 120.400 0.082 0.000 2.760 145 D HA -0.127 4.513 4.640 -0.000 0.000 0.244 145 D C -1.249 175.193 176.300 0.236 0.000 1.123 145 D CA 0.632 54.727 54.000 0.158 0.000 0.719 145 D CB -0.752 40.094 40.800 0.076 0.000 1.045 145 D HN 0.313 nan 8.370 nan 0.000 0.426 146 V N 1.751 121.733 119.914 0.113 0.000 2.881 146 V HA 0.369 4.489 4.120 -0.000 0.000 0.316 146 V C 1.377 177.203 176.094 -0.447 0.000 1.070 146 V CA -1.055 61.198 62.300 -0.078 0.000 0.976 146 V CB 1.919 33.682 31.823 -0.100 0.000 1.038 146 V HN 0.222 nan 8.190 nan 0.000 0.446 147 L N 2.336 123.224 121.223 -0.558 0.000 2.121 147 L HA 0.297 4.637 4.340 -0.000 0.000 0.200 147 L C 0.774 177.342 176.870 -0.504 0.000 1.077 147 L CA 1.358 55.721 54.840 -0.795 0.000 0.766 147 L CB -0.059 41.674 42.059 -0.542 0.000 0.931 147 L HN 0.701 nan 8.230 nan 0.000 0.452 148 I N 1.310 121.639 120.570 -0.401 0.000 6.526 148 I HA -0.234 3.936 4.170 -0.000 0.000 0.126 148 I C 0.055 175.990 176.117 -0.302 0.000 1.826 148 I CA 0.483 61.520 61.300 -0.439 0.000 2.038 148 I CB -1.875 35.802 38.000 -0.539 0.000 3.502 148 I HN 0.318 nan 8.210 nan 0.000 0.169 149 I N 3.186 123.624 120.570 -0.219 0.000 2.291 149 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 149 I C 0.999 177.061 176.117 -0.093 0.000 1.064 149 I CA 0.146 61.367 61.300 -0.131 0.000 1.269 149 I CB 1.373 39.318 38.000 -0.092 0.000 1.418 149 I HN 0.533 nan 8.210 nan 0.000 0.485 150 T N 3.802 118.316 114.554 -0.067 0.000 2.732 150 T HA 0.348 4.698 4.350 -0.000 0.000 0.287 150 T C 1.146 175.841 174.700 -0.007 0.000 0.993 150 T CA 0.251 62.339 62.100 -0.021 0.000 0.966 150 T CB 1.304 70.176 68.868 0.005 0.000 1.047 150 T HN 0.783 nan 8.240 nan 0.000 0.527 151 G N -0.355 108.451 108.800 0.010 0.000 2.833 151 G HA2 0.193 4.153 3.960 -0.000 0.000 0.210 151 G HA3 0.193 4.153 3.960 -0.000 0.000 0.210 151 G C 1.060 175.965 174.900 0.007 0.000 1.139 151 G CA 0.311 45.417 45.100 0.010 0.000 0.771 151 G HN 0.660 nan 8.290 nan 0.000 0.535 152 E N -1.260 118.944 120.200 0.007 0.000 2.646 152 E HA 0.241 4.591 4.350 -0.000 0.000 0.207 152 E C 0.492 177.088 176.600 -0.006 0.000 0.922 152 E CA -0.505 55.895 56.400 0.001 0.000 1.482 152 E CB 0.259 29.963 29.700 0.007 0.000 1.509 152 E HN 0.185 nan 8.360 nan 0.000 0.831 153 L N 1.390 122.615 121.223 0.003 0.000 0.591 153 L HA -0.200 4.140 4.340 -0.000 0.000 0.356 153 L C -2.015 174.860 176.870 0.008 0.000 1.007 153 L CA 1.220 56.061 54.840 0.001 0.000 1.223 153 L CB 0.198 42.230 42.059 -0.046 0.000 0.022 153 L HN 0.373 nan 8.230 nan 0.000 0.093 154 D N 1.181 121.599 120.400 0.031 0.000 2.787 154 D HA 0.173 4.813 4.640 -0.000 0.000 0.215 154 D C -0.263 176.104 176.300 0.111 0.000 1.246 154 D CA -0.499 53.530 54.000 0.047 0.000 0.798 154 D CB 1.025 41.860 40.800 0.058 0.000 1.649 154 D HN 0.606 nan 8.370 nan 0.000 0.507 155 E N 1.074 121.337 120.200 0.105 0.000 2.533 155 E HA -0.113 4.237 4.350 -0.000 0.000 0.203 155 E C 0.829 177.553 176.600 0.205 0.000 1.101 155 E CA 0.439 56.977 56.400 0.231 0.000 0.894 155 E CB -0.065 29.736 29.700 0.168 0.000 0.843 155 E HN 0.546 nan 8.360 nan 0.000 0.552 156 N N 0.501 119.287 118.700 0.143 0.000 2.258 156 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 156 N C 1.642 177.218 175.510 0.110 0.000 1.029 156 N CA 0.447 53.559 53.050 0.103 0.000 0.857 156 N CB -0.026 38.505 38.487 0.074 0.000 1.008 156 N HN 0.121 nan 8.380 nan 0.000 0.433 157 L N -0.361 120.943 121.223 0.135 0.000 2.240 157 L HA 0.235 4.575 4.340 -0.000 0.000 0.211 157 L C 1.713 178.676 176.870 0.156 0.000 1.106 157 L CA 1.249 56.174 54.840 0.141 0.000 0.793 157 L CB -0.851 41.308 42.059 0.166 0.000 0.927 157 L HN 0.281 nan 8.230 nan 0.000 0.446 158 F N -0.915 119.055 119.950 0.033 0.000 2.206 158 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 158 F C 1.902 177.719 175.800 0.028 0.000 1.090 158 F CA 0.918 58.933 58.000 0.024 0.000 1.323 158 F CB 0.067 39.078 39.000 0.019 0.000 1.028 158 F HN 0.106 nan 8.300 nan 0.000 0.492 159 L N 0.512 121.739 121.223 0.006 0.000 2.265 159 L HA 0.050 4.390 4.340 -0.000 0.000 0.215 159 L C 1.342 178.146 176.870 -0.110 0.000 1.117 159 L CA 1.019 55.810 54.840 -0.081 0.000 0.782 159 L CB -1.540 40.532 42.059 0.022 0.000 0.914 159 L HN 0.182 nan 8.230 nan 0.000 0.441 160 A N -2.715 120.068 122.820 -0.062 0.000 2.256 160 A HA 0.637 4.957 4.320 -0.000 0.000 0.318 160 A C 1.334 178.874 177.584 -0.074 0.000 1.103 160 A CA 0.085 52.100 52.037 -0.037 0.000 0.860 160 A CB 0.670 19.685 19.000 0.025 0.000 1.182 160 A HN 0.630 nan 8.150 nan 0.000 0.501 161 A N -0.757 122.041 122.820 -0.038 0.000 3.721 161 A HA -0.227 4.093 4.320 -0.000 0.000 0.270 161 A C 1.859 179.395 177.584 -0.080 0.000 1.036 161 A CA 1.925 53.940 52.037 -0.037 0.000 1.102 161 A CB -1.879 17.102 19.000 -0.032 0.000 1.100 161 A HN 0.841 nan 8.150 nan 0.000 0.887 162 R N -0.497 119.913 120.500 -0.150 0.000 2.078 162 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 162 R C 2.032 178.292 176.300 -0.066 0.000 1.149 162 R CA 1.392 57.383 56.100 -0.182 0.000 0.916 162 R CB -0.523 29.631 30.300 -0.243 0.000 0.821 162 R HN 0.748 nan 8.270 nan 0.000 0.434 163 N N 1.029 119.701 118.700 -0.045 0.000 2.104 163 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 163 N C 0.323 175.851 175.510 0.030 0.000 1.024 163 N CA 0.502 53.547 53.050 -0.007 0.000 0.853 163 N CB -0.092 38.390 38.487 -0.009 0.000 1.008 163 N HN 0.081 nan 8.380 nan 0.000 0.424 164 L N 2.178 123.418 121.223 0.029 0.000 2.700 164 L HA -0.117 4.223 4.340 -0.000 0.000 0.272 164 L C 1.761 178.700 176.870 0.115 0.000 1.176 164 L CA -0.196 54.682 54.840 0.064 0.000 0.961 164 L CB 0.264 42.349 42.059 0.043 0.000 1.249 164 L HN 0.281 nan 8.230 nan 0.000 0.487 165 H N 4.971 124.057 119.070 0.027 0.000 2.650 165 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 165 H C 0.553 175.931 175.328 0.082 0.000 1.038 165 H CA 1.572 57.642 56.048 0.036 0.000 1.103 165 H CB 0.300 30.074 29.762 0.020 0.000 1.451 165 H HN 0.290 nan 8.280 nan 0.000 0.680 166 K N 1.104 121.363 120.400 -0.236 0.000 2.079 166 K HA 0.245 4.565 4.320 -0.000 0.000 0.255 166 K C -0.891 175.809 176.600 0.166 0.000 1.114 166 K CA 0.237 56.438 56.287 -0.143 0.000 1.056 166 K CB -0.845 31.574 32.500 -0.135 0.000 1.176 166 K HN 0.277 nan 8.250 nan 0.000 0.353 167 V N 1.868 121.943 119.914 0.269 0.000 2.776 167 V HA 0.084 4.204 4.120 -0.000 0.000 0.245 167 V C -2.326 173.765 176.094 -0.005 0.000 1.802 167 V CA -0.926 61.399 62.300 0.043 0.000 0.847 167 V CB 1.927 33.747 31.823 -0.005 0.000 1.304 167 V HN 0.651 nan 8.190 nan 0.000 0.487 168 D N 4.846 125.140 120.400 -0.177 0.000 2.602 168 D HA 0.444 5.084 4.640 -0.000 0.000 0.245 168 D C -0.318 175.923 176.300 -0.098 0.000 1.325 168 D CA 0.053 54.015 54.000 -0.063 0.000 0.952 168 D CB 2.134 42.949 40.800 0.026 0.000 1.317 168 D HN 1.038 nan 8.370 nan 0.000 0.577 169 V N 2.552 122.478 119.914 0.020 0.000 2.326 169 V HA 0.540 4.660 4.120 -0.000 0.000 0.249 169 V C 0.493 176.630 176.094 0.072 0.000 1.114 169 V CA -0.480 61.835 62.300 0.024 0.000 1.028 169 V CB -0.442 31.439 31.823 0.097 0.000 1.170 169 V HN 0.276 nan 8.190 nan 0.000 0.494 170 R N 2.722 123.213 120.500 -0.015 0.000 2.596 170 R HA 0.547 4.887 4.340 -0.000 0.000 0.267 170 R C -0.165 176.114 176.300 -0.035 0.000 1.026 170 R CA -0.648 55.442 56.100 -0.016 0.000 1.087 170 R CB 1.111 31.401 30.300 -0.018 0.000 1.132 170 R HN 0.849 nan 8.270 nan 0.000 0.531 171 D N -0.099 120.279 120.400 -0.037 0.000 2.383 171 D HA 0.212 4.852 4.640 -0.000 0.000 0.248 171 D C 0.863 177.153 176.300 -0.017 0.000 1.170 171 D CA 0.174 54.156 54.000 -0.031 0.000 0.977 171 D CB 1.151 41.929 40.800 -0.037 0.000 1.120 171 D HN 0.456 nan 8.370 nan 0.000 0.481 172 A N 0.515 123.329 122.820 -0.009 0.000 1.892 172 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 172 A C 2.120 179.707 177.584 0.007 0.000 1.188 172 A CA 2.836 54.873 52.037 0.001 0.000 0.631 172 A CB -1.576 17.429 19.000 0.008 0.000 0.822 172 A HN 0.761 nan 8.150 nan 0.000 0.447 173 T N -3.029 111.531 114.554 0.010 0.000 2.951 173 T HA 0.116 4.466 4.350 -0.000 0.000 0.268 173 T C 1.663 176.383 174.700 0.033 0.000 1.073 173 T CA 1.234 63.349 62.100 0.025 0.000 1.134 173 T CB -0.661 68.221 68.868 0.022 0.000 0.884 173 T HN 0.492 nan 8.240 nan 0.000 0.479 174 G N 1.084 109.894 108.800 0.016 0.000 2.916 174 G HA2 0.164 4.124 3.960 -0.000 0.000 0.205 174 G HA3 0.164 4.124 3.960 -0.000 0.000 0.205 174 G C 0.511 175.430 174.900 0.032 0.000 1.163 174 G CA -0.393 44.721 45.100 0.023 0.000 0.821 174 G HN 0.676 nan 8.290 nan 0.000 0.515 175 I N -0.272 120.315 120.570 0.028 0.000 3.205 175 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 175 I C -0.461 175.678 176.117 0.036 0.000 1.266 175 I CA 0.342 61.650 61.300 0.014 0.000 1.378 175 I CB 0.825 38.825 38.000 -0.000 0.000 1.347 175 I HN 0.006 nan 8.210 nan 0.000 0.603 176 D N 5.342 125.733 120.400 -0.015 0.000 2.937 176 D HA 0.287 4.927 4.640 -0.000 0.000 0.215 176 D C -2.413 173.789 176.300 -0.163 0.000 1.274 176 D CA -1.413 52.533 54.000 -0.090 0.000 0.869 176 D CB 2.316 43.044 40.800 -0.120 0.000 1.675 176 D HN 0.065 nan 8.370 nan 0.000 0.538 177 P HA -0.133 nan 4.420 nan 0.000 0.210 177 P C 1.578 178.774 177.300 -0.174 0.000 1.189 177 P CA 0.682 63.693 63.100 -0.149 0.000 0.920 177 P CB 0.288 31.962 31.700 -0.043 0.000 0.782 178 V N -0.551 119.175 119.914 -0.314 0.000 2.688 178 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 178 V C 2.036 178.072 176.094 -0.096 0.000 1.084 178 V CA 2.422 64.615 62.300 -0.179 0.000 1.103 178 V CB -1.150 30.561 31.823 -0.186 0.000 0.688 178 V HN 0.083 nan 8.190 nan 0.000 0.480 179 S N -0.272 115.361 115.700 -0.111 0.000 2.362 179 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 179 S C 1.729 176.394 174.600 0.108 0.000 1.032 179 S CA 1.384 59.620 58.200 0.060 0.000 0.973 179 S CB -0.218 63.015 63.200 0.056 0.000 0.849 179 S HN 0.572 nan 8.310 nan 0.000 0.465 180 L N 1.226 122.459 121.223 0.017 0.000 2.043 180 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 180 L C 2.359 179.260 176.870 0.051 0.000 1.075 180 L CA 1.357 56.210 54.840 0.021 0.000 0.752 180 L CB -0.530 41.520 42.059 -0.014 0.000 0.891 180 L HN 0.327 nan 8.230 nan 0.000 0.432 181 I N -0.359 120.236 120.570 0.040 0.000 2.493 181 I HA -0.094 4.076 4.170 -0.000 0.000 0.254 181 I C 1.631 177.779 176.117 0.053 0.000 1.160 181 I CA 0.227 61.556 61.300 0.048 0.000 1.445 181 I CB 0.083 38.114 38.000 0.052 0.000 1.086 181 I HN 0.177 nan 8.210 nan 0.000 0.433 182 A N 0.033 122.895 122.820 0.070 0.000 2.259 182 A HA 0.443 4.763 4.320 -0.000 0.000 0.278 182 A C -0.205 177.487 177.584 0.181 0.000 1.107 182 A CA -0.274 51.785 52.037 0.037 0.000 0.828 182 A CB -0.089 18.887 19.000 -0.040 0.000 1.111 182 A HN 0.362 nan 8.150 nan 0.000 0.498 183 F N -1.760 118.164 119.950 -0.043 0.000 2.146 183 F HA -0.197 4.330 4.527 -0.000 0.000 0.469 183 F C 0.781 176.557 175.800 -0.041 0.000 1.272 183 F CA 0.829 58.797 58.000 -0.052 0.000 1.486 183 F CB -0.493 38.471 39.000 -0.059 0.000 3.030 183 F HN 0.799 nan 8.300 nan 0.000 0.636 184 D N 1.319 121.810 120.400 0.152 0.000 2.087 184 D HA -0.084 4.556 4.640 -0.000 0.000 0.192 184 D C 0.674 177.016 176.300 0.070 0.000 0.993 184 D CA 1.859 55.905 54.000 0.077 0.000 0.828 184 D CB 0.092 40.925 40.800 0.056 0.000 0.968 184 D HN 0.393 nan 8.370 nan 0.000 0.448 185 K N -0.881 119.562 120.400 0.072 0.000 2.480 185 K HA 0.543 4.863 4.320 -0.000 0.000 0.258 185 K C -1.451 175.137 176.600 -0.019 0.000 0.990 185 K CA -0.745 55.557 56.287 0.025 0.000 0.857 185 K CB 3.630 36.136 32.500 0.010 0.000 1.384 185 K HN -0.168 nan 8.250 nan 0.000 0.446 186 V N 2.217 122.104 119.914 -0.045 0.000 2.735 186 V HA 0.274 4.394 4.120 -0.000 0.000 0.310 186 V C 0.208 176.247 176.094 -0.093 0.000 1.061 186 V CA -0.439 61.798 62.300 -0.105 0.000 0.913 186 V CB 1.836 33.606 31.823 -0.088 0.000 1.005 186 V HN 0.646 nan 8.190 nan 0.000 0.428 187 V N 5.495 125.321 119.914 -0.146 0.000 2.300 187 V HA 0.214 4.334 4.120 -0.000 0.000 0.233 187 V C 1.128 177.174 176.094 -0.080 0.000 1.052 187 V CA 1.294 63.522 62.300 -0.119 0.000 1.026 187 V CB -0.447 31.240 31.823 -0.227 0.000 0.661 187 V HN 1.109 nan 8.190 nan 0.000 0.470 188 M N 0.752 120.291 119.600 -0.101 0.000 4.043 188 M HA -0.159 4.321 4.480 -0.000 0.000 0.157 188 M C -0.001 176.285 176.300 -0.023 0.000 1.532 188 M CA 0.479 55.748 55.300 -0.051 0.000 1.096 188 M CB -0.621 31.969 32.600 -0.015 0.000 1.346 188 M HN 0.559 nan 8.290 nan 0.000 0.195 189 T N 3.343 117.893 114.554 -0.007 0.000 2.860 189 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 189 T C 1.325 176.030 174.700 0.008 0.000 1.045 189 T CA 0.309 62.423 62.100 0.022 0.000 1.071 189 T CB 1.213 70.107 68.868 0.043 0.000 0.985 189 T HN 1.061 nan 8.240 nan 0.000 0.537 190 A N 2.505 125.329 122.820 0.006 0.000 2.084 190 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 190 A C 2.000 179.583 177.584 -0.002 0.000 1.161 190 A CA 2.182 54.214 52.037 -0.010 0.000 0.653 190 A CB -0.837 18.158 19.000 -0.009 0.000 0.802 190 A HN 0.961 nan 8.150 nan 0.000 0.457 191 D N -0.392 120.014 120.400 0.010 0.000 2.110 191 D HA 0.072 4.712 4.640 -0.000 0.000 0.202 191 D C 2.140 178.451 176.300 0.018 0.000 0.975 191 D CA 1.510 55.518 54.000 0.013 0.000 0.839 191 D CB -0.335 40.475 40.800 0.017 0.000 0.996 191 D HN 0.270 nan 8.370 nan 0.000 0.464 192 A N 0.325 123.156 122.820 0.018 0.000 1.902 192 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 192 A C 2.517 180.130 177.584 0.049 0.000 1.181 192 A CA 1.752 53.804 52.037 0.025 0.000 0.623 192 A CB -0.940 18.068 19.000 0.013 0.000 0.818 192 A HN 0.205 nan 8.150 nan 0.000 0.443 193 V N 0.600 120.539 119.914 0.041 0.000 2.660 193 V HA -0.257 3.863 4.120 -0.000 0.000 0.257 193 V C 2.510 178.656 176.094 0.086 0.000 1.088 193 V CA 2.279 64.616 62.300 0.062 0.000 1.106 193 V CB -0.681 31.110 31.823 -0.053 0.000 0.686 193 V HN 0.606 nan 8.190 nan 0.000 0.481 194 K N 0.001 120.431 120.400 0.050 0.000 2.137 194 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 194 K C 2.110 178.747 176.600 0.062 0.000 1.052 194 K CA 1.164 57.482 56.287 0.051 0.000 0.961 194 K CB 0.114 32.629 32.500 0.025 0.000 0.741 194 K HN 0.591 nan 8.250 nan 0.000 0.452 195 Q N 0.139 119.970 119.800 0.052 0.000 2.123 195 Q HA -0.010 4.330 4.340 -0.000 0.000 0.196 195 Q C 1.938 177.966 176.000 0.047 0.000 0.958 195 Q CA 0.950 56.778 55.803 0.041 0.000 0.841 195 Q CB 0.084 28.839 28.738 0.028 0.000 0.915 195 Q HN 0.009 nan 8.270 nan 0.000 0.455 196 V N 1.635 121.589 119.914 0.066 0.000 3.026 196 V HA -0.213 3.907 4.120 -0.000 0.000 0.265 196 V C 2.026 178.148 176.094 0.047 0.000 1.121 196 V CA 1.831 64.162 62.300 0.052 0.000 1.142 196 V CB -0.545 31.332 31.823 0.091 0.000 0.730 196 V HN 0.354 nan 8.190 nan 0.000 0.503 197 E N 1.420 121.689 120.200 0.115 0.000 2.075 197 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 197 E C 2.230 178.857 176.600 0.046 0.000 0.969 197 E CA 1.402 57.879 56.400 0.129 0.000 0.815 197 E CB -0.268 29.555 29.700 0.204 0.000 0.776 197 E HN 0.732 nan 8.360 nan 0.000 0.457 198 E N 0.591 120.816 120.200 0.042 0.000 2.046 198 E HA -0.229 4.121 4.350 -0.000 0.000 0.190 198 E C 2.297 178.902 176.600 0.009 0.000 0.982 198 E CA 1.190 57.603 56.400 0.023 0.000 0.800 198 E CB -0.631 29.084 29.700 0.025 0.000 0.756 198 E HN 0.342 nan 8.360 nan 0.000 0.449 199 M N 0.737 120.341 119.600 0.007 0.000 2.143 199 M HA -0.103 4.377 4.480 -0.000 0.000 0.258 199 M C 0.382 176.672 176.300 -0.016 0.000 1.071 199 M CA 1.109 56.409 55.300 0.001 0.000 1.088 199 M CB 0.072 32.672 32.600 -0.000 0.000 1.360 199 M HN 0.042 nan 8.290 nan 0.000 0.404 200 L N 1.235 122.433 121.223 -0.042 0.000 2.371 200 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 200 L C 0.753 177.599 176.870 -0.040 0.000 1.124 200 L CA 0.614 55.412 54.840 -0.069 0.000 0.816 200 L CB -0.102 41.881 42.059 -0.128 0.000 1.129 200 L HN 0.570 nan 8.230 nan 0.000 0.448 201 A N 0.000 122.799 122.820 -0.035 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 201 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486