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 3exa_1_D DATA FIRST_RESID 2 DATA SEQUENCE KEKLVAIVGP TAVGKTKTSV XLAKRLNGEV ISGDSXQVYR GXDIGTAKIT DATA SEQUENCE AEEXDGVPHH LIDIKDPSES FSVADFQDLA TPLITEIHER GRLPFLVGGT DATA SEQUENCE GLYVNAVIHQ FNLGDIRADE DYRHELEAFV NSYGVQALHD KLSKIDPKAA DATA SEQUENCE AAIHPNNYRR VIRALEIIKL TGXXXXXXXX XXXXXXSPYN LVXIGLTXER DATA SEQUENCE DVLYDRINRR VDQXVEEGLI DEAKKLYDRG IRDCQSVQAI GYKEXYDYLD DATA SEQUENCE GNVTLEEAID TLKRNSRRYA KRQLTWFRNK ANVTWFDXTD VDFDKKIXEI DATA SEQUENCE HNFIAGKLEE KSKLEH 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.533 176.600 -0.111 0.000 0.988 2 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 2 K CB 0.000 32.425 32.500 -0.126 0.000 1.064 3 E N 2.599 122.758 120.200 -0.068 0.000 2.376 3 E HA 0.111 4.466 4.350 0.008 0.000 0.266 3 E C -0.826 175.837 176.600 0.105 0.000 1.009 3 E CA -0.061 56.283 56.400 -0.092 0.000 0.902 3 E CB 0.753 30.540 29.700 0.145 0.000 0.972 3 E HN 0.109 nan 8.360 nan 0.000 0.439 4 K N 2.531 122.967 120.400 0.061 0.000 2.276 4 K HA 0.317 4.642 4.320 0.008 0.000 0.283 4 K C -0.639 176.005 176.600 0.074 0.000 1.044 4 K CA -0.459 55.884 56.287 0.093 0.000 0.944 4 K CB 0.616 33.151 32.500 0.057 0.000 1.012 4 K HN 0.198 nan 8.250 nan 0.000 0.472 5 L N 2.909 124.069 121.223 -0.105 0.000 2.464 5 L HA 0.390 4.734 4.340 0.008 0.000 0.266 5 L C -1.522 175.174 176.870 -0.289 0.000 0.965 5 L CA -0.709 53.968 54.840 -0.271 0.000 0.833 5 L CB 2.149 43.955 42.059 -0.421 0.000 1.296 5 L HN 0.333 nan 8.230 nan 0.000 0.405 6 V N 3.832 123.492 119.914 -0.423 0.000 2.513 6 V HA 0.937 5.062 4.120 0.008 0.000 0.299 6 V C 0.050 176.011 176.094 -0.222 0.000 1.035 6 V CA -0.192 61.880 62.300 -0.380 0.000 0.889 6 V CB 1.372 32.744 31.823 -0.751 0.000 0.988 6 V HN 0.992 nan 8.190 nan 0.000 0.440 7 A N 5.753 128.510 122.820 -0.105 0.000 2.343 7 A HA 0.897 5.222 4.320 0.008 0.000 0.316 7 A C -0.890 176.668 177.584 -0.042 0.000 1.104 7 A CA -0.520 51.484 52.037 -0.055 0.000 0.768 7 A CB 0.964 19.928 19.000 -0.061 0.000 1.213 7 A HN 0.763 nan 8.150 nan 0.000 0.456 8 I N 3.581 124.135 120.570 -0.028 0.000 2.382 8 I HA 0.471 4.646 4.170 0.008 0.000 0.285 8 I C -0.167 175.846 176.117 -0.173 0.000 1.007 8 I CA -0.793 60.465 61.300 -0.069 0.000 1.142 8 I CB 1.614 39.619 38.000 0.008 0.000 1.289 8 I HN 0.571 nan 8.210 nan 0.000 0.453 9 V N 2.795 122.508 119.914 -0.335 0.000 3.158 9 V HA 1.133 5.258 4.120 0.008 0.000 0.315 9 V C 0.007 175.833 176.094 -0.446 0.000 1.148 9 V CA -0.509 61.436 62.300 -0.592 0.000 1.042 9 V CB 1.676 32.754 31.823 -1.243 0.000 1.101 9 V HN 0.951 nan 8.190 nan 0.000 0.448 10 G N 0.328 108.895 108.800 -0.388 0.000 2.353 10 G HA2 0.395 4.360 3.960 0.008 0.000 0.308 10 G HA3 0.395 4.360 3.960 0.008 0.000 0.308 10 G C -3.379 171.593 174.900 0.121 0.000 1.418 10 G CA -0.103 45.023 45.100 0.044 0.000 0.966 10 G HN 0.839 nan 8.290 nan 0.000 0.638 11 P HA 0.315 nan 4.420 nan 0.000 0.285 11 P C 0.198 177.572 177.300 0.124 0.000 1.282 11 P CA 0.196 63.388 63.100 0.153 0.000 0.778 11 P CB 0.218 32.010 31.700 0.152 0.000 1.222 12 T N -1.177 113.455 114.554 0.131 0.000 2.913 12 T HA 0.437 4.792 4.350 0.008 0.000 0.287 12 T C 0.681 175.446 174.700 0.108 0.000 1.008 12 T CA 0.718 62.892 62.100 0.123 0.000 1.067 12 T CB 0.339 69.297 68.868 0.151 0.000 0.996 12 T HN 0.651 nan 8.240 nan 0.000 0.513 13 A N 0.998 123.869 122.820 0.085 0.000 2.887 13 A HA -0.151 4.174 4.320 0.008 0.000 0.257 13 A C 1.194 178.822 177.584 0.074 0.000 1.372 13 A CA 0.855 52.935 52.037 0.072 0.000 0.879 13 A CB -2.517 16.530 19.000 0.077 0.000 1.082 13 A HN 1.495 nan 8.150 nan 0.000 0.703 14 V N -3.626 116.336 119.914 0.081 0.000 3.542 14 V HA 0.598 4.722 4.120 0.008 0.000 0.296 14 V C 1.648 177.794 176.094 0.087 0.000 1.364 14 V CA 0.702 63.056 62.300 0.088 0.000 1.118 14 V CB -0.394 31.494 31.823 0.110 0.000 0.972 14 V HN 2.432 nan 8.190 nan 0.000 0.430 15 G N 1.042 109.885 108.800 0.071 0.000 2.165 15 G HA2 -0.289 3.676 3.960 0.008 0.000 0.226 15 G HA3 -0.289 3.676 3.960 0.008 0.000 0.226 15 G C 0.604 175.550 174.900 0.077 0.000 1.035 15 G CA 0.511 45.656 45.100 0.074 0.000 0.744 15 G HN 0.523 nan 8.290 nan 0.000 0.501 16 K N -0.719 119.715 120.400 0.056 0.000 2.148 16 K HA 0.010 4.335 4.320 0.008 0.000 0.204 16 K C 2.663 179.283 176.600 0.032 0.000 1.050 16 K CA 1.864 58.174 56.287 0.039 0.000 0.942 16 K CB -0.092 32.423 32.500 0.026 0.000 0.724 16 K HN 0.395 nan 8.250 nan 0.000 0.446 17 T N 0.453 115.025 114.554 0.030 0.000 2.732 17 T HA -0.116 4.239 4.350 0.008 0.000 0.261 17 T C 1.687 176.394 174.700 0.012 0.000 1.040 17 T CA 1.200 63.315 62.100 0.025 0.000 1.145 17 T CB -0.074 68.801 68.868 0.011 0.000 0.866 17 T HN 0.237 nan 8.240 nan 0.000 0.427 18 K N 0.736 121.133 120.400 -0.006 0.000 2.032 18 K HA -0.161 4.163 4.320 0.008 0.000 0.209 18 K C 2.525 179.184 176.600 0.099 0.000 1.048 18 K CA 1.893 58.153 56.287 -0.044 0.000 0.927 18 K CB -0.378 32.004 32.500 -0.195 0.000 0.712 18 K HN 0.487 nan 8.250 nan 0.000 0.441 19 T N -1.268 113.414 114.554 0.214 0.000 2.881 19 T HA -0.131 4.224 4.350 0.008 0.000 0.270 19 T C 2.046 176.766 174.700 0.033 0.000 1.068 19 T CA 1.660 63.904 62.100 0.241 0.000 1.131 19 T CB -0.401 68.533 68.868 0.110 0.000 0.871 19 T HN 0.355 nan 8.240 nan 0.000 0.479 20 S N 1.807 117.487 115.700 -0.033 0.000 2.395 20 S HA 0.061 4.536 4.470 0.008 0.000 0.225 20 S C 1.309 175.743 174.600 -0.276 0.000 1.027 20 S CA 0.326 58.413 58.200 -0.189 0.000 0.965 20 S CB -1.227 61.897 63.200 -0.127 0.000 0.812 20 S HN 0.788 nan 8.310 nan 0.000 0.482 24 A N 0.369 122.897 122.820 -0.488 0.000 2.119 24 A HA -0.081 4.244 4.320 0.008 0.000 0.217 24 A C 1.976 179.509 177.584 -0.084 0.000 1.153 24 A CA 1.417 53.235 52.037 -0.365 0.000 0.692 24 A CB -0.182 18.535 19.000 -0.471 0.000 0.799 24 A HN 0.333 nan 8.150 nan 0.000 0.458 25 K N -0.150 120.209 120.400 -0.069 0.000 2.076 25 K HA -0.076 4.249 4.320 0.008 0.000 0.204 25 K C 1.843 178.447 176.600 0.007 0.000 1.051 25 K CA 1.293 57.568 56.287 -0.021 0.000 0.949 25 K CB -0.089 32.398 32.500 -0.023 0.000 0.726 25 K HN 0.591 nan 8.250 nan 0.000 0.443 26 R N 0.276 120.784 120.500 0.014 0.000 2.334 26 R HA 0.095 4.440 4.340 0.008 0.000 0.220 26 R C 0.757 177.134 176.300 0.128 0.000 0.917 26 R CA 0.382 56.493 56.100 0.020 0.000 1.073 26 R CB 0.207 30.444 30.300 -0.105 0.000 1.056 26 R HN 0.053 nan 8.270 nan 0.000 0.506 27 L N 1.078 122.393 121.223 0.153 0.000 3.135 27 L HA 0.203 4.548 4.340 0.008 0.000 0.279 27 L C -0.375 176.593 176.870 0.163 0.000 1.200 27 L CA -0.222 54.742 54.840 0.206 0.000 1.016 27 L CB -0.013 42.240 42.059 0.323 0.000 1.391 27 L HN 0.209 nan 8.230 nan 0.000 0.588 28 N N 0.319 119.085 118.700 0.110 0.000 2.642 28 N HA -0.132 4.613 4.740 0.008 0.000 0.269 28 N C -0.127 175.448 175.510 0.107 0.000 1.073 28 N CA 0.985 54.085 53.050 0.083 0.000 0.748 28 N CB -0.685 37.841 38.487 0.065 0.000 0.894 28 N HN 0.492 nan 8.380 nan 0.000 0.548 29 G N 0.372 109.254 108.800 0.136 0.000 2.658 29 G HA2 0.688 4.653 3.960 0.008 0.000 0.292 29 G HA3 0.688 4.653 3.960 0.008 0.000 0.292 29 G C -1.166 173.804 174.900 0.116 0.000 1.320 29 G CA -0.794 44.422 45.100 0.192 0.000 0.933 29 G HN 0.339 nan 8.290 nan 0.000 0.476 30 E N -0.950 119.325 120.200 0.124 0.000 2.263 30 E HA 0.565 4.920 4.350 0.008 0.000 0.264 30 E C -1.071 175.560 176.600 0.051 0.000 0.923 30 E CA -0.880 55.558 56.400 0.063 0.000 0.802 30 E CB 2.895 32.686 29.700 0.151 0.000 1.228 30 E HN 0.184 nan 8.360 nan 0.000 0.417 31 V N 2.348 122.179 119.914 -0.138 0.000 2.483 31 V HA 0.356 4.481 4.120 0.008 0.000 0.295 31 V C -0.173 175.916 176.094 -0.008 0.000 1.035 31 V CA -0.590 61.601 62.300 -0.181 0.000 0.896 31 V CB 1.155 32.575 31.823 -0.672 0.000 0.986 31 V HN 0.518 nan 8.190 nan 0.000 0.447 32 I N 3.350 123.962 120.570 0.071 0.000 2.339 32 I HA 0.306 4.481 4.170 0.008 0.000 0.290 32 I C 0.442 176.657 176.117 0.164 0.000 0.994 32 I CA -0.073 61.312 61.300 0.142 0.000 1.191 32 I CB 1.771 39.827 38.000 0.093 0.000 1.343 32 I HN 0.607 nan 8.210 nan 0.000 0.458 33 S N 3.943 119.755 115.700 0.187 0.000 2.528 33 S HA 0.346 4.821 4.470 0.008 0.000 0.277 33 S C 0.990 175.712 174.600 0.203 0.000 1.297 33 S CA -0.275 58.017 58.200 0.154 0.000 1.052 33 S CB 0.907 64.170 63.200 0.105 0.000 0.917 33 S HN 0.840 nan 8.310 nan 0.000 0.492 34 G N 2.763 111.613 108.800 0.084 0.000 3.159 34 G HA2 0.116 4.080 3.960 0.008 0.000 0.232 34 G HA3 0.116 4.080 3.960 0.008 0.000 0.232 34 G C -0.037 174.664 174.900 -0.333 0.000 1.116 34 G CA -0.276 44.745 45.100 -0.132 0.000 0.767 34 G HN 0.691 nan 8.290 nan 0.000 0.547 35 D N 2.033 122.324 120.400 -0.181 0.000 2.365 35 D HA 0.301 4.946 4.640 0.008 0.000 0.237 35 D C 1.285 177.430 176.300 -0.259 0.000 1.190 35 D CA -0.255 53.630 54.000 -0.191 0.000 0.867 35 D CB 0.757 41.516 40.800 -0.069 0.000 1.050 35 D HN 0.199 nan 8.370 nan 0.000 0.491 39 V N -2.063 117.636 119.914 -0.358 0.000 2.719 39 V HA 0.119 4.244 4.120 0.008 0.000 0.252 39 V C 0.698 176.521 176.094 -0.452 0.000 1.065 39 V CA 0.746 62.717 62.300 -0.548 0.000 1.086 39 V CB -0.623 30.545 31.823 -1.092 0.000 0.700 39 V HN 0.075 nan 8.190 nan 0.000 0.467 40 Y N 3.644 123.850 120.300 -0.156 0.000 2.393 40 Y HA 0.528 5.082 4.550 0.007 0.000 0.338 40 Y C 1.179 177.031 175.900 -0.080 0.000 1.029 40 Y CA -1.017 57.015 58.100 -0.113 0.000 1.239 40 Y CB 0.374 38.759 38.460 -0.125 0.000 1.170 40 Y HN 0.367 nan 8.280 nan 0.000 0.515 41 R N 2.008 122.558 120.500 0.083 0.000 2.500 41 R HA 0.751 5.096 4.340 0.008 0.000 0.275 41 R C 0.348 176.677 176.300 0.049 0.000 1.051 41 R CA -0.259 55.868 56.100 0.044 0.000 1.088 41 R CB 0.731 31.044 30.300 0.021 0.000 1.063 41 R HN 0.850 nan 8.270 nan 0.000 0.511 45 I N 1.839 122.444 120.570 0.058 0.000 2.235 45 I HA -0.003 4.171 4.170 0.008 0.000 0.241 45 I C 2.582 178.685 176.117 -0.023 0.000 1.085 45 I CA 1.825 63.132 61.300 0.012 0.000 1.378 45 I CB -0.340 37.659 38.000 -0.002 0.000 1.076 45 I HN 0.038 nan 8.210 nan 0.000 0.415 46 G N 0.440 109.211 108.800 -0.048 0.000 2.498 46 G HA2 -0.203 3.762 3.960 0.008 0.000 0.219 46 G HA3 -0.203 3.762 3.960 0.008 0.000 0.219 46 G C 1.479 176.335 174.900 -0.072 0.000 1.119 46 G CA 1.416 46.342 45.100 -0.290 0.000 0.766 46 G HN 0.491 nan 8.290 nan 0.000 0.552 47 T N -3.073 111.542 114.554 0.102 0.000 3.105 47 T HA 0.526 4.881 4.350 0.008 0.000 0.253 47 T C 1.348 176.078 174.700 0.049 0.000 1.047 47 T CA 0.799 62.965 62.100 0.110 0.000 0.944 47 T CB 0.266 69.228 68.868 0.157 0.000 1.016 47 T HN 1.249 nan 8.240 nan 0.000 0.544 48 A N 1.247 124.080 122.820 0.022 0.000 2.640 48 A HA -0.223 4.102 4.320 0.008 0.000 0.300 48 A C 0.472 178.062 177.584 0.010 0.000 1.499 48 A CA 1.005 53.047 52.037 0.009 0.000 0.759 48 A CB -2.339 16.667 19.000 0.010 0.000 1.048 48 A HN 0.753 nan 8.150 nan 0.000 0.450 49 K N 0.060 120.468 120.400 0.012 0.000 2.451 49 K HA 0.368 4.693 4.320 0.008 0.000 0.280 49 K C 0.595 177.180 176.600 -0.025 0.000 1.020 49 K CA -0.104 56.183 56.287 -0.001 0.000 1.008 49 K CB 0.306 32.808 32.500 0.003 0.000 0.917 49 K HN 0.726 nan 8.250 nan 0.000 0.478 50 I N 4.395 124.942 120.570 -0.039 0.000 2.683 50 I HA -0.042 4.133 4.170 0.008 0.000 0.286 50 I C 0.197 176.250 176.117 -0.107 0.000 1.175 50 I CA 0.083 61.337 61.300 -0.077 0.000 1.429 50 I CB 0.617 38.555 38.000 -0.103 0.000 1.371 50 I HN 0.759 nan 8.210 nan 0.000 0.569 51 T N 3.962 118.454 114.554 -0.104 0.000 2.913 51 T HA 0.466 4.821 4.350 0.008 0.000 0.287 51 T C 1.156 175.774 174.700 -0.138 0.000 1.008 51 T CA -0.242 61.798 62.100 -0.100 0.000 1.067 51 T CB 1.745 70.569 68.868 -0.073 0.000 0.996 51 T HN 0.753 nan 8.240 nan 0.000 0.513 52 A N 0.693 123.440 122.820 -0.120 0.000 2.032 52 A HA -0.123 4.202 4.320 0.008 0.000 0.221 52 A C 2.171 179.686 177.584 -0.115 0.000 1.165 52 A CA 1.924 53.884 52.037 -0.128 0.000 0.645 52 A CB -1.022 17.925 19.000 -0.089 0.000 0.807 52 A HN 1.028 nan 8.150 nan 0.000 0.453 53 E N -0.053 120.090 120.200 -0.094 0.000 2.274 53 E HA -0.077 4.278 4.350 0.008 0.000 0.194 53 E C 0.690 177.236 176.600 -0.091 0.000 0.996 53 E CA 0.273 56.625 56.400 -0.080 0.000 0.840 53 E CB 0.058 29.719 29.700 -0.065 0.000 0.772 53 E HN 0.788 nan 8.360 nan 0.000 0.491 57 G N -0.300 108.486 108.800 -0.022 0.000 2.363 57 G HA2 -0.298 3.667 3.960 0.008 0.000 0.238 57 G HA3 -0.298 3.667 3.960 0.008 0.000 0.238 57 G C 0.404 175.313 174.900 0.016 0.000 1.062 57 G CA 0.160 45.255 45.100 -0.007 0.000 0.629 57 G HN 0.729 nan 8.290 nan 0.000 0.514 58 V N 4.683 124.623 119.914 0.044 0.000 2.485 58 V HA 0.369 4.494 4.120 0.008 0.000 0.287 58 V C -1.046 175.157 176.094 0.181 0.000 1.022 58 V CA -0.581 61.769 62.300 0.082 0.000 1.067 58 V CB 0.893 32.768 31.823 0.086 0.000 0.967 58 V HN 0.404 nan 8.190 nan 0.000 0.479 59 P HA 0.199 nan 4.420 nan 0.000 0.276 59 P C -0.617 176.629 177.300 -0.089 0.000 1.235 59 P CA 0.082 63.182 63.100 -0.001 0.000 0.772 59 P CB 0.478 32.139 31.700 -0.065 0.000 0.871 60 H N 2.158 121.035 119.070 -0.321 0.000 2.524 60 H HA 0.403 4.964 4.556 0.008 0.000 0.353 60 H C -0.170 174.908 175.328 -0.416 0.000 1.136 60 H CA -0.513 55.378 56.048 -0.261 0.000 1.193 60 H CB 1.601 31.293 29.762 -0.117 0.000 1.558 60 H HN 0.612 nan 8.280 nan 0.000 0.515 61 H N 1.066 120.191 119.070 0.091 0.000 2.731 61 H HA 0.207 4.768 4.556 0.008 0.000 0.368 61 H C -0.140 175.231 175.328 0.071 0.000 1.168 61 H CA -0.906 55.181 56.048 0.065 0.000 1.181 61 H CB 1.542 31.329 29.762 0.041 0.000 1.743 61 H HN 0.369 nan 8.280 nan 0.000 0.547 62 L N 0.374 121.704 121.223 0.179 0.000 4.192 62 L HA -0.152 4.192 4.340 0.008 0.000 0.403 62 L C -1.267 175.589 176.870 -0.022 0.000 1.163 62 L CA 0.376 55.271 54.840 0.091 0.000 0.937 62 L CB -1.572 40.606 42.059 0.199 0.000 2.134 62 L HN 0.510 nan 8.230 nan 0.000 0.754 63 I N 0.214 120.777 120.570 -0.013 0.000 2.406 63 I HA 0.395 4.569 4.170 0.008 0.000 0.290 63 I C 0.618 176.695 176.117 -0.067 0.000 0.999 63 I CA -0.367 60.903 61.300 -0.051 0.000 1.124 63 I CB 1.483 39.474 38.000 -0.016 0.000 1.289 63 I HN 0.138 nan 8.210 nan 0.000 0.441 64 D N 4.762 125.103 120.400 -0.098 0.000 2.705 64 D HA -0.191 4.454 4.640 0.008 0.000 0.240 64 D C 0.801 177.058 176.300 -0.071 0.000 1.137 64 D CA 0.849 54.806 54.000 -0.071 0.000 0.677 64 D CB -0.581 40.198 40.800 -0.035 0.000 1.049 64 D HN 0.732 nan 8.370 nan 0.000 0.427 65 I N -4.395 116.098 120.570 -0.129 0.000 4.154 65 I HA 0.201 4.376 4.170 0.008 0.000 0.334 65 I C 0.374 176.434 176.117 -0.095 0.000 1.371 65 I CA -0.084 61.161 61.300 -0.092 0.000 1.110 65 I CB 0.466 38.414 38.000 -0.087 0.000 1.085 65 I HN -0.227 nan 8.210 nan 0.000 0.398 66 K N 1.933 122.240 120.400 -0.156 0.000 2.435 66 K HA 0.401 4.726 4.320 0.008 0.000 0.251 66 K C -1.531 175.106 176.600 0.063 0.000 0.954 66 K CA -0.509 55.727 56.287 -0.084 0.000 0.820 66 K CB 2.771 35.114 32.500 -0.262 0.000 1.292 66 K HN 0.014 nan 8.250 nan 0.000 0.436 67 D N 1.741 122.220 120.400 0.133 0.000 2.255 67 D HA 0.182 4.827 4.640 0.008 0.000 0.249 67 D C -1.325 175.119 176.300 0.240 0.000 1.078 67 D CA -1.905 52.182 54.000 0.145 0.000 0.896 67 D CB 1.165 42.018 40.800 0.087 0.000 1.194 67 D HN 0.072 nan 8.370 nan 0.000 0.429 68 P HA -0.183 nan 4.420 nan 0.000 0.224 68 P C 0.680 177.888 177.300 -0.153 0.000 1.142 68 P CA 0.884 63.908 63.100 -0.128 0.000 0.778 68 P CB -0.024 31.573 31.700 -0.173 0.000 0.764 69 S N -2.372 113.324 115.700 -0.006 0.000 2.503 69 S HA 0.059 4.534 4.470 0.008 0.000 0.217 69 S C 0.771 175.408 174.600 0.061 0.000 0.999 69 S CA -0.307 57.893 58.200 0.001 0.000 0.914 69 S CB -0.373 62.836 63.200 0.016 0.000 0.782 69 S HN 0.183 nan 8.310 nan 0.000 0.520 70 E N 2.146 122.441 120.200 0.158 0.000 2.280 70 E HA 0.467 4.822 4.350 0.008 0.000 0.264 70 E C -0.305 176.490 176.600 0.325 0.000 1.064 70 E CA -0.460 56.065 56.400 0.209 0.000 0.900 70 E CB 1.234 31.056 29.700 0.203 0.000 1.123 70 E HN 0.464 nan 8.360 nan 0.000 0.418 71 S N 0.500 116.355 115.700 0.259 0.000 2.690 71 S HA 0.555 5.029 4.470 0.008 0.000 0.291 71 S C -0.706 174.107 174.600 0.355 0.000 1.138 71 S CA -0.742 57.636 58.200 0.298 0.000 1.013 71 S CB 0.799 64.105 63.200 0.177 0.000 1.053 71 S HN 0.478 nan 8.310 nan 0.000 0.539 72 F N 2.318 122.373 119.950 0.175 0.000 2.959 72 F HA 0.413 4.948 4.527 0.013 0.000 0.379 72 F C 0.193 176.134 175.800 0.235 0.000 1.215 72 F CA -0.501 57.581 58.000 0.136 0.000 1.190 72 F CB 0.964 39.965 39.000 0.002 0.000 1.574 72 F HN 0.894 nan 8.300 nan 0.000 0.575 73 S N 2.372 118.012 115.700 -0.100 0.000 2.624 73 S HA 0.227 4.701 4.470 0.008 0.000 0.263 73 S C 1.162 175.541 174.600 -0.368 0.000 1.287 73 S CA -0.110 58.011 58.200 -0.131 0.000 0.990 73 S CB 1.545 64.679 63.200 -0.111 0.000 0.950 73 S HN 0.595 nan 8.310 nan 0.000 0.561 74 V N 1.217 120.786 119.914 -0.575 0.000 2.490 74 V HA -0.077 4.048 4.120 0.008 0.000 0.250 74 V C 2.602 178.545 176.094 -0.253 0.000 1.061 74 V CA 2.410 64.261 62.300 -0.748 0.000 1.064 74 V CB -1.383 30.055 31.823 -0.641 0.000 0.670 74 V HN 1.011 nan 8.190 nan 0.000 0.461 75 A N -0.500 122.205 122.820 -0.191 0.000 1.898 75 A HA -0.211 4.113 4.320 0.008 0.000 0.216 75 A C 1.988 179.496 177.584 -0.127 0.000 1.181 75 A CA 1.840 53.813 52.037 -0.107 0.000 0.620 75 A CB -0.670 18.283 19.000 -0.079 0.000 0.819 75 A HN 0.629 nan 8.150 nan 0.000 0.442 76 D N -0.964 119.302 120.400 -0.223 0.000 2.117 76 D HA -0.155 4.490 4.640 0.008 0.000 0.197 76 D C 1.704 177.856 176.300 -0.246 0.000 0.987 76 D CA 1.348 55.183 54.000 -0.274 0.000 0.829 76 D CB -0.458 40.045 40.800 -0.493 0.000 0.961 76 D HN 0.547 nan 8.370 nan 0.000 0.460 77 F N 1.607 121.255 119.950 -0.504 0.000 2.069 77 F HA -0.271 4.259 4.527 0.006 0.000 0.298 77 F C 2.691 178.499 175.800 0.013 0.000 1.113 77 F CA 1.815 59.745 58.000 -0.117 0.000 1.214 77 F CB -0.051 39.035 39.000 0.144 0.000 0.978 77 F HN -0.124 nan 8.300 nan 0.000 0.474 78 Q N 0.213 119.926 119.800 -0.144 0.000 2.135 78 Q HA -0.256 4.089 4.340 0.008 0.000 0.204 78 Q C 1.611 177.519 176.000 -0.153 0.000 0.981 78 Q CA 2.106 57.790 55.803 -0.198 0.000 0.856 78 Q CB -0.272 28.439 28.738 -0.046 0.000 0.902 78 Q HN 0.445 nan 8.270 nan 0.000 0.425 79 D N 0.196 120.538 120.400 -0.096 0.000 2.178 79 D HA -0.110 4.535 4.640 0.008 0.000 0.202 79 D C 1.859 178.126 176.300 -0.055 0.000 0.974 79 D CA 0.919 54.884 54.000 -0.057 0.000 0.841 79 D CB 0.016 40.796 40.800 -0.034 0.000 0.953 79 D HN 0.348 nan 8.370 nan 0.000 0.478 80 L N 0.291 121.477 121.223 -0.062 0.000 2.145 80 L HA 0.098 4.443 4.340 0.008 0.000 0.201 80 L C 2.541 179.344 176.870 -0.111 0.000 1.075 80 L CA 0.668 55.489 54.840 -0.031 0.000 0.773 80 L CB -0.431 41.679 42.059 0.085 0.000 0.936 80 L HN -0.076 nan 8.230 nan 0.000 0.451 81 A N 0.189 122.852 122.820 -0.263 0.000 1.873 81 A HA -0.245 4.080 4.320 0.008 0.000 0.218 81 A C 2.352 179.812 177.584 -0.207 0.000 1.193 81 A CA 2.658 54.488 52.037 -0.345 0.000 0.629 81 A CB -1.145 17.386 19.000 -0.782 0.000 0.826 81 A HN 0.383 nan 8.150 nan 0.000 0.447 82 T N 0.429 114.890 114.554 -0.154 0.000 2.665 82 T HA -0.101 4.254 4.350 0.008 0.000 0.268 82 T C -0.100 174.593 174.700 -0.011 0.000 1.035 82 T CA 2.029 64.112 62.100 -0.029 0.000 1.151 82 T CB -1.196 67.672 68.868 0.001 0.000 0.862 82 T HN 0.434 nan 8.240 nan 0.000 0.438 83 P HA 0.058 nan 4.420 nan 0.000 0.216 83 P C 1.648 178.916 177.300 -0.054 0.000 1.153 83 P CA 0.689 63.771 63.100 -0.030 0.000 0.848 83 P CB -0.166 31.514 31.700 -0.033 0.000 0.787 84 L N -0.994 120.169 121.223 -0.100 0.000 2.013 84 L HA -0.213 4.131 4.340 0.008 0.000 0.212 84 L C 2.388 179.172 176.870 -0.144 0.000 1.073 84 L CA 1.586 56.327 54.840 -0.166 0.000 0.753 84 L CB -0.837 41.090 42.059 -0.221 0.000 0.890 84 L HN -0.073 nan 8.230 nan 0.000 0.432 85 I N -0.684 119.818 120.570 -0.114 0.000 2.185 85 I HA -0.365 3.810 4.170 0.008 0.000 0.246 85 I C 2.383 178.518 176.117 0.029 0.000 1.088 85 I CA 1.854 63.096 61.300 -0.096 0.000 1.347 85 I CB -0.540 37.403 38.000 -0.094 0.000 1.041 85 I HN 0.337 nan 8.210 nan 0.000 0.415 86 T N -0.336 114.261 114.554 0.072 0.000 2.812 86 T HA -0.129 4.226 4.350 0.008 0.000 0.264 86 T C 1.729 176.464 174.700 0.058 0.000 1.042 86 T CA 1.112 63.277 62.100 0.109 0.000 1.140 86 T CB -0.181 68.727 68.868 0.066 0.000 0.870 86 T HN 0.385 nan 8.240 nan 0.000 0.445 87 E N 0.668 120.863 120.200 -0.009 0.000 2.110 87 E HA -0.033 4.322 4.350 0.008 0.000 0.193 87 E C 2.035 178.615 176.600 -0.033 0.000 0.988 87 E CA 0.810 57.194 56.400 -0.027 0.000 0.804 87 E CB -0.257 29.403 29.700 -0.067 0.000 0.745 87 E HN 0.482 nan 8.360 nan 0.000 0.458 88 I N 0.501 121.021 120.570 -0.083 0.000 2.252 88 I HA -0.238 3.937 4.170 0.008 0.000 0.245 88 I C 2.245 178.315 176.117 -0.080 0.000 1.102 88 I CA 0.911 62.148 61.300 -0.104 0.000 1.385 88 I CB -0.255 37.634 38.000 -0.185 0.000 1.064 88 I HN 0.192 nan 8.210 nan 0.000 0.414 89 H N 0.994 120.049 119.070 -0.024 0.000 2.457 89 H HA -0.076 4.485 4.556 0.007 0.000 0.294 89 H C 2.041 177.364 175.328 -0.009 0.000 1.064 89 H CA 0.983 57.021 56.048 -0.017 0.000 1.330 89 H CB 0.045 29.797 29.762 -0.017 0.000 1.395 89 H HN 0.356 nan 8.280 nan 0.000 0.541 90 E N 0.707 120.972 120.200 0.109 0.000 2.204 90 E HA -0.107 4.248 4.350 0.008 0.000 0.194 90 E C 2.049 178.677 176.600 0.046 0.000 0.989 90 E CA 0.440 56.877 56.400 0.061 0.000 0.824 90 E CB -0.028 29.694 29.700 0.037 0.000 0.756 90 E HN 0.463 nan 8.360 nan 0.000 0.477 91 R N -0.598 119.926 120.500 0.039 0.000 2.275 91 R HA 0.038 4.382 4.340 0.008 0.000 0.199 91 R C 1.188 177.511 176.300 0.039 0.000 0.989 91 R CA 0.616 56.736 56.100 0.033 0.000 1.016 91 R CB 0.317 30.634 30.300 0.029 0.000 0.918 91 R HN 0.239 nan 8.270 nan 0.000 0.473 92 G N 1.385 110.217 108.800 0.053 0.000 2.141 92 G HA2 -0.227 3.738 3.960 0.008 0.000 0.242 92 G HA3 -0.227 3.738 3.960 0.008 0.000 0.242 92 G C -0.082 174.848 174.900 0.050 0.000 0.982 92 G CA -0.241 44.896 45.100 0.061 0.000 0.662 92 G HN 0.084 nan 8.290 nan 0.000 0.527 93 R N -0.805 119.707 120.500 0.020 0.000 2.607 93 R HA 0.732 5.077 4.340 0.008 0.000 0.261 93 R C -0.205 176.047 176.300 -0.081 0.000 1.051 93 R CA -1.126 54.974 56.100 0.000 0.000 1.110 93 R CB 0.991 31.296 30.300 0.007 0.000 1.158 93 R HN 0.384 nan 8.270 nan 0.000 0.543 94 L N 3.788 124.980 121.223 -0.050 0.000 2.265 94 L HA 0.383 4.727 4.340 0.008 0.000 0.289 94 L C -2.270 174.484 176.870 -0.194 0.000 1.033 94 L CA -1.831 52.914 54.840 -0.159 0.000 0.814 94 L CB 1.337 43.349 42.059 -0.079 0.000 1.203 94 L HN 0.361 nan 8.230 nan 0.000 0.423 95 P HA 0.127 nan 4.420 nan 0.000 0.276 95 P C -1.289 175.817 177.300 -0.322 0.000 1.235 95 P CA 0.195 63.129 63.100 -0.277 0.000 0.772 95 P CB 0.389 31.865 31.700 -0.373 0.000 0.871 96 F N 3.075 122.945 119.950 -0.134 0.000 2.477 96 F HA 0.311 4.843 4.527 0.008 0.000 0.335 96 F C 0.211 175.959 175.800 -0.087 0.000 1.130 96 F CA -0.960 56.976 58.000 -0.107 0.000 0.948 96 F CB 1.757 40.696 39.000 -0.101 0.000 1.154 96 F HN 0.114 nan 8.300 nan 0.000 0.439 97 L N 6.089 127.345 121.223 0.054 0.000 2.265 97 L HA 0.684 5.029 4.340 0.008 0.000 0.289 97 L C -1.111 175.812 176.870 0.089 0.000 1.033 97 L CA -0.510 54.373 54.840 0.071 0.000 0.814 97 L CB 0.888 42.965 42.059 0.030 0.000 1.203 97 L HN 0.310 nan 8.230 nan 0.000 0.423 98 V N 5.766 125.735 119.914 0.092 0.000 2.448 98 V HA 0.898 5.023 4.120 0.008 0.000 0.295 98 V C 0.708 176.821 176.094 0.032 0.000 1.025 98 V CA 0.024 62.356 62.300 0.053 0.000 0.859 98 V CB 0.594 32.445 31.823 0.046 0.000 0.988 98 V HN 1.134 nan 8.190 nan 0.000 0.431 99 G N 3.297 112.088 108.800 -0.016 0.000 2.750 99 G HA2 0.409 4.374 3.960 0.008 0.000 0.228 99 G HA3 0.409 4.374 3.960 0.008 0.000 0.228 99 G C 0.325 175.224 174.900 -0.002 0.000 1.367 99 G CA -0.252 44.833 45.100 -0.025 0.000 0.871 99 G HN 2.604 nan 8.290 nan 0.000 0.560 100 G N -2.988 105.819 108.800 0.012 0.000 2.619 100 G HA2 0.527 4.492 3.960 0.008 0.000 0.686 100 G HA3 0.527 4.492 3.960 0.008 0.000 0.686 100 G C 0.219 175.230 174.900 0.186 0.000 1.256 100 G CA 0.568 45.667 45.100 -0.000 0.000 0.826 100 G HN 2.900 nan 8.290 nan 0.000 0.619 101 T N -1.031 113.588 114.554 0.108 0.000 2.874 101 T HA 0.589 4.944 4.350 0.008 0.000 0.281 101 T C 2.007 176.783 174.700 0.127 0.000 0.994 101 T CA 0.558 62.721 62.100 0.105 0.000 1.015 101 T CB 1.410 70.290 68.868 0.019 0.000 1.028 101 T HN 2.097 nan 8.240 nan 0.000 0.523 102 G N 0.443 109.052 108.800 -0.318 0.000 2.503 102 G HA2 -0.163 3.802 3.960 0.008 0.000 0.221 102 G HA3 -0.163 3.802 3.960 0.008 0.000 0.221 102 G C 1.354 176.325 174.900 0.120 0.000 1.131 102 G CA 0.888 45.858 45.100 -0.217 0.000 0.756 102 G HN 0.722 nan 8.290 nan 0.000 0.572 103 L N -1.161 120.074 121.223 0.020 0.000 1.994 103 L HA -0.100 4.244 4.340 0.008 0.000 0.208 103 L C 2.734 179.727 176.870 0.204 0.000 1.071 103 L CA 1.199 56.113 54.840 0.123 0.000 0.745 103 L CB -0.488 41.583 42.059 0.019 0.000 0.892 103 L HN 0.204 nan 8.230 nan 0.000 0.431 104 Y N -0.461 119.899 120.300 0.101 0.000 2.242 104 Y HA -0.186 4.371 4.550 0.013 0.000 0.291 104 Y C 2.524 178.626 175.900 0.338 0.000 1.137 104 Y CA 1.338 59.530 58.100 0.154 0.000 1.181 104 Y CB -1.018 37.281 38.460 -0.268 0.000 0.989 104 Y HN 0.067 nan 8.280 nan 0.000 0.527 105 V N -1.084 119.095 119.914 0.441 0.000 2.270 105 V HA -0.225 3.900 4.120 0.008 0.000 0.245 105 V C 1.943 178.213 176.094 0.293 0.000 1.043 105 V CA 2.149 64.689 62.300 0.399 0.000 1.014 105 V CB -0.837 31.233 31.823 0.411 0.000 0.645 105 V HN 0.302 nan 8.190 nan 0.000 0.447 106 N N 1.696 120.587 118.700 0.319 0.000 2.205 106 N HA -0.108 4.637 4.740 0.008 0.000 0.186 106 N C 1.958 177.510 175.510 0.070 0.000 1.015 106 N CA 1.967 55.170 53.050 0.254 0.000 0.862 106 N CB -0.619 38.185 38.487 0.528 0.000 0.986 106 N HN 0.679 nan 8.380 nan 0.000 0.429 107 A N 0.542 123.490 122.820 0.215 0.000 1.978 107 A HA -0.079 4.245 4.320 0.008 0.000 0.220 107 A C 2.451 180.054 177.584 0.031 0.000 1.170 107 A CA 1.291 53.431 52.037 0.173 0.000 0.636 107 A CB -0.398 18.749 19.000 0.243 0.000 0.810 107 A HN 0.136 nan 8.150 nan 0.000 0.448 108 V N 0.513 120.465 119.914 0.064 0.000 2.426 108 V HA -0.133 3.992 4.120 0.008 0.000 0.242 108 V C 2.413 178.517 176.094 0.017 0.000 1.036 108 V CA 1.378 63.687 62.300 0.014 0.000 1.044 108 V CB -0.690 31.121 31.823 -0.020 0.000 0.688 108 V HN 0.747 nan 8.190 nan 0.000 0.462 109 I N -1.030 119.488 120.570 -0.087 0.000 2.614 109 I HA -0.196 3.979 4.170 0.008 0.000 0.258 109 I C 1.972 177.924 176.117 -0.276 0.000 1.189 109 I CA 2.006 63.209 61.300 -0.162 0.000 1.462 109 I CB -0.636 37.177 38.000 -0.311 0.000 1.092 109 I HN 0.380 nan 8.210 nan 0.000 0.442 110 H N 0.361 119.303 119.070 -0.212 0.000 2.705 110 H HA 0.235 4.796 4.556 0.007 0.000 0.269 110 H C -0.078 175.028 175.328 -0.369 0.000 0.998 110 H CA -0.285 55.525 56.048 -0.397 0.000 1.193 110 H CB 0.414 29.649 29.762 -0.878 0.000 1.485 110 H HN 0.179 nan 8.280 nan 0.000 0.521 111 Q N 0.561 120.271 119.800 -0.150 0.000 2.439 111 Q HA -0.198 4.146 4.340 0.008 0.000 0.325 111 Q C -0.738 175.282 176.000 0.033 0.000 1.372 111 Q CA 0.512 56.287 55.803 -0.047 0.000 0.909 111 Q CB -1.929 26.781 28.738 -0.048 0.000 1.167 111 Q HN 0.372 nan 8.270 nan 0.000 0.418 112 F N 0.570 120.577 119.950 0.094 0.000 2.527 112 F HA -0.021 4.512 4.527 0.009 0.000 0.316 112 F C 2.259 178.075 175.800 0.026 0.000 1.258 112 F CA 0.371 58.407 58.000 0.060 0.000 1.314 112 F CB 0.014 39.053 39.000 0.064 0.000 1.200 112 F HN 0.261 nan 8.300 nan 0.000 0.577 113 N N 0.024 118.867 118.700 0.238 0.000 2.048 113 N HA -0.138 4.607 4.740 0.008 0.000 0.193 113 N C 0.758 176.315 175.510 0.079 0.000 1.061 113 N CA 1.484 54.597 53.050 0.105 0.000 0.849 113 N CB -0.030 38.486 38.487 0.049 0.000 1.044 113 N HN 0.582 nan 8.380 nan 0.000 0.429 114 L N -0.903 120.352 121.223 0.053 0.000 4.759 114 L HA -0.165 4.180 4.340 0.008 0.000 0.419 114 L C 0.622 177.495 176.870 0.005 0.000 1.093 114 L CA 0.146 55.001 54.840 0.025 0.000 1.037 114 L CB -2.339 39.745 42.059 0.041 0.000 2.095 114 L HN 0.359 nan 8.230 nan 0.000 0.739 115 G N 0.122 108.925 108.800 0.006 0.000 2.569 115 G HA2 0.349 4.314 3.960 0.008 0.000 0.249 115 G HA3 0.349 4.314 3.960 0.008 0.000 0.249 115 G C 0.063 174.958 174.900 -0.008 0.000 1.216 115 G CA -0.275 44.825 45.100 -0.000 0.000 0.845 115 G HN 0.147 nan 8.290 nan 0.000 0.568 116 D N -0.058 120.338 120.400 -0.007 0.000 2.362 116 D HA 0.047 4.691 4.640 0.008 0.000 0.242 116 D C 0.577 176.872 176.300 -0.009 0.000 1.132 116 D CA 0.159 54.154 54.000 -0.008 0.000 0.907 116 D CB 1.384 42.182 40.800 -0.004 0.000 1.195 116 D HN -0.032 nan 8.370 nan 0.000 0.429 117 I N 2.474 123.037 120.570 -0.011 0.000 2.260 117 I HA 0.128 4.303 4.170 0.008 0.000 0.297 117 I C 0.799 176.913 176.117 -0.005 0.000 1.143 117 I CA 0.120 61.414 61.300 -0.011 0.000 1.271 117 I CB -0.765 37.226 38.000 -0.015 0.000 1.461 117 I HN 0.110 nan 8.210 nan 0.000 0.530 118 R N 4.127 124.626 120.500 -0.001 0.000 2.740 118 R HA 0.767 5.111 4.340 0.008 0.000 0.282 118 R C -0.507 175.800 176.300 0.012 0.000 0.969 118 R CA -0.542 55.561 56.100 0.006 0.000 0.918 118 R CB 2.363 32.668 30.300 0.008 0.000 1.175 118 R HN 0.557 nan 8.270 nan 0.000 0.464 119 A N 1.734 124.568 122.820 0.023 0.000 2.386 119 A HA 0.089 4.414 4.320 0.008 0.000 0.246 119 A C -0.562 177.050 177.584 0.048 0.000 1.089 119 A CA -0.094 51.967 52.037 0.040 0.000 0.790 119 A CB 0.330 19.363 19.000 0.055 0.000 1.042 119 A HN 0.762 nan 8.150 nan 0.000 0.497 120 D N -0.577 119.867 120.400 0.073 0.000 2.392 120 D HA 0.260 4.905 4.640 0.008 0.000 0.228 120 D C 1.303 177.670 176.300 0.112 0.000 1.074 120 D CA -0.058 53.989 54.000 0.077 0.000 0.838 120 D CB 0.683 41.522 40.800 0.066 0.000 1.067 120 D HN 0.599 nan 8.370 nan 0.000 0.511 121 E N 2.062 122.312 120.200 0.083 0.000 2.219 121 E HA -0.275 4.080 4.350 0.008 0.000 0.198 121 E C 0.419 177.088 176.600 0.115 0.000 0.998 121 E CA 0.971 57.423 56.400 0.088 0.000 0.818 121 E CB 0.078 29.818 29.700 0.067 0.000 0.741 121 E HN 0.431 nan 8.360 nan 0.000 0.477 122 D N 0.387 120.853 120.400 0.110 0.000 2.117 122 D HA -0.155 4.489 4.640 0.008 0.000 0.198 122 D C 1.624 178.031 176.300 0.178 0.000 0.982 122 D CA 0.950 55.016 54.000 0.110 0.000 0.828 122 D CB -0.485 40.358 40.800 0.073 0.000 0.967 122 D HN 0.258 nan 8.370 nan 0.000 0.464 123 Y N 1.694 122.024 120.300 0.050 0.000 2.224 123 Y HA -0.110 4.438 4.550 -0.003 0.000 0.289 123 Y C 2.222 178.162 175.900 0.066 0.000 1.146 123 Y CA 1.281 59.409 58.100 0.046 0.000 1.182 123 Y CB -0.051 38.419 38.460 0.016 0.000 0.983 123 Y HN -0.184 nan 8.280 nan 0.000 0.524 124 R N -0.867 119.646 120.500 0.022 0.000 2.096 124 R HA -0.209 4.135 4.340 0.008 0.000 0.235 124 R C 2.361 178.651 176.300 -0.016 0.000 1.127 124 R CA 1.543 57.613 56.100 -0.049 0.000 0.968 124 R CB -0.726 29.593 30.300 0.031 0.000 0.861 124 R HN 0.494 nan 8.270 nan 0.000 0.440 125 H N 1.518 120.574 119.070 -0.024 0.000 2.293 125 H HA -0.132 4.426 4.556 0.004 0.000 0.300 125 H C 1.611 176.937 175.328 -0.004 0.000 1.082 125 H CA 2.110 58.159 56.048 0.002 0.000 1.308 125 H CB 0.060 29.837 29.762 0.024 0.000 1.375 125 H HN 0.461 nan 8.280 nan 0.000 0.495 126 E N 0.273 120.594 120.200 0.202 0.000 2.268 126 E HA -0.105 4.250 4.350 0.008 0.000 0.195 126 E C 2.462 179.079 176.600 0.028 0.000 0.995 126 E CA 0.675 57.163 56.400 0.146 0.000 0.836 126 E CB -0.322 29.456 29.700 0.130 0.000 0.763 126 E HN 0.407 nan 8.360 nan 0.000 0.491 127 L N 0.832 121.973 121.223 -0.137 0.000 2.109 127 L HA -0.091 4.254 4.340 0.008 0.000 0.207 127 L C 2.376 179.254 176.870 0.013 0.000 1.086 127 L CA 1.236 55.974 54.840 -0.171 0.000 0.760 127 L CB -0.187 41.658 42.059 -0.358 0.000 0.910 127 L HN 0.157 nan 8.230 nan 0.000 0.437 128 E N 0.062 120.252 120.200 -0.017 0.000 2.072 128 E HA -0.153 4.202 4.350 0.008 0.000 0.190 128 E C 2.284 178.887 176.600 0.005 0.000 0.982 128 E CA 0.989 57.387 56.400 -0.004 0.000 0.803 128 E CB -0.105 29.546 29.700 -0.081 0.000 0.755 128 E HN 0.458 nan 8.360 nan 0.000 0.453 129 A N 1.022 123.836 122.820 -0.010 0.000 1.972 129 A HA -0.179 4.146 4.320 0.008 0.000 0.219 129 A C 1.920 179.575 177.584 0.119 0.000 1.169 129 A CA 0.910 52.966 52.037 0.032 0.000 0.635 129 A CB -0.631 18.421 19.000 0.085 0.000 0.810 129 A HN 0.312 nan 8.150 nan 0.000 0.446 130 F N 1.301 121.266 119.950 0.026 0.000 2.051 130 F HA -0.197 4.336 4.527 0.010 0.000 0.296 130 F C 2.344 178.217 175.800 0.123 0.000 1.122 130 F CA 2.465 60.506 58.000 0.068 0.000 1.201 130 F CB -0.431 38.541 39.000 -0.046 0.000 0.978 130 F HN 0.115 nan 8.300 nan 0.000 0.472 131 V N -0.711 119.391 119.914 0.314 0.000 2.720 131 V HA -0.243 3.882 4.120 0.008 0.000 0.256 131 V C 1.985 178.080 176.094 0.002 0.000 1.082 131 V CA 2.187 64.583 62.300 0.159 0.000 1.101 131 V CB -1.507 30.391 31.823 0.124 0.000 0.693 131 V HN 0.464 nan 8.190 nan 0.000 0.479 132 N N 1.193 119.889 118.700 -0.006 0.000 2.142 132 N HA -0.106 4.638 4.740 0.008 0.000 0.186 132 N C 1.899 177.364 175.510 -0.076 0.000 1.023 132 N CA 1.836 54.854 53.050 -0.052 0.000 0.852 132 N CB -0.240 38.222 38.487 -0.041 0.000 0.998 132 N HN 0.566 nan 8.380 nan 0.000 0.424 133 S N -1.120 114.536 115.700 -0.073 0.000 2.377 133 S HA 0.066 4.541 4.470 0.008 0.000 0.223 133 S C 0.600 174.994 174.600 -0.343 0.000 1.030 133 S CA 0.782 58.871 58.200 -0.184 0.000 0.970 133 S CB -0.146 62.960 63.200 -0.157 0.000 0.830 133 S HN 0.311 nan 8.310 nan 0.000 0.473 134 Y N 0.570 120.661 120.300 -0.348 0.000 3.045 134 Y HA 0.643 5.198 4.550 0.009 0.000 0.391 134 Y C 1.327 177.114 175.900 -0.188 0.000 1.234 134 Y CA -0.454 57.452 58.100 -0.322 0.000 1.281 134 Y CB -0.138 37.976 38.460 -0.577 0.000 1.401 134 Y HN 0.212 nan 8.280 nan 0.000 0.837 135 G N -0.965 107.892 108.800 0.096 0.000 3.015 135 G HA2 0.400 4.365 3.960 0.008 0.000 0.281 135 G HA3 0.400 4.365 3.960 0.008 0.000 0.281 135 G C 0.212 175.172 174.900 0.100 0.000 1.386 135 G CA -0.198 44.930 45.100 0.046 0.000 0.959 135 G HN 0.605 nan 8.290 nan 0.000 0.522 136 V N -1.995 117.956 119.914 0.062 0.000 2.759 136 V HA -0.089 4.035 4.120 0.008 0.000 0.256 136 V C 2.269 178.470 176.094 0.178 0.000 1.080 136 V CA 2.493 64.870 62.300 0.129 0.000 1.101 136 V CB -0.472 31.423 31.823 0.120 0.000 0.698 136 V HN 0.581 nan 8.190 nan 0.000 0.477 137 Q N 1.599 121.480 119.800 0.135 0.000 2.062 137 Q HA 0.097 4.442 4.340 0.008 0.000 0.196 137 Q C 2.219 178.335 176.000 0.194 0.000 0.967 137 Q CA 2.299 58.179 55.803 0.129 0.000 0.832 137 Q CB -0.778 28.006 28.738 0.076 0.000 0.899 137 Q HN 0.637 nan 8.270 nan 0.000 0.442 138 A N 0.598 123.546 122.820 0.213 0.000 1.883 138 A HA -0.177 4.148 4.320 0.008 0.000 0.217 138 A C 2.092 179.896 177.584 0.366 0.000 1.186 138 A CA 1.653 53.852 52.037 0.270 0.000 0.624 138 A CB -1.075 18.060 19.000 0.224 0.000 0.822 138 A HN 0.499 nan 8.150 nan 0.000 0.444 139 L N -0.906 120.587 121.223 0.449 0.000 2.012 139 L HA -0.225 4.120 4.340 0.008 0.000 0.210 139 L C 2.503 179.422 176.870 0.083 0.000 1.073 139 L CA 2.711 57.676 54.840 0.208 0.000 0.748 139 L CB -0.656 41.545 42.059 0.237 0.000 0.891 139 L HN 0.644 nan 8.230 nan 0.000 0.431 140 H N -0.455 118.662 119.070 0.078 0.000 2.387 140 H HA -0.161 4.400 4.556 0.009 0.000 0.299 140 H C 1.591 176.932 175.328 0.022 0.000 1.090 140 H CA 1.947 58.023 56.048 0.048 0.000 1.332 140 H CB 0.028 29.831 29.762 0.069 0.000 1.386 140 H HN 0.465 nan 8.280 nan 0.000 0.516 141 D N 0.793 121.310 120.400 0.194 0.000 2.117 141 D HA -0.155 4.489 4.640 0.008 0.000 0.197 141 D C 2.206 178.506 176.300 -0.000 0.000 0.987 141 D CA 0.845 54.915 54.000 0.117 0.000 0.829 141 D CB -0.244 40.630 40.800 0.124 0.000 0.961 141 D HN 0.392 nan 8.370 nan 0.000 0.460 142 K N 0.689 121.062 120.400 -0.046 0.000 2.218 142 K HA -0.120 4.205 4.320 0.008 0.000 0.205 142 K C 2.134 178.656 176.600 -0.131 0.000 1.046 142 K CA 0.630 56.837 56.287 -0.134 0.000 0.933 142 K CB -0.105 32.199 32.500 -0.327 0.000 0.728 142 K HN 0.135 nan 8.250 nan 0.000 0.454 143 L N 0.251 121.384 121.223 -0.151 0.000 2.131 143 L HA -0.064 4.281 4.340 0.008 0.000 0.206 143 L C 1.749 178.529 176.870 -0.149 0.000 1.087 143 L CA 1.009 55.749 54.840 -0.167 0.000 0.767 143 L CB -0.034 41.879 42.059 -0.243 0.000 0.917 143 L HN 0.173 nan 8.230 nan 0.000 0.441 144 S N -0.324 115.289 115.700 -0.146 0.000 2.489 144 S HA -0.085 4.390 4.470 0.008 0.000 0.228 144 S C 1.567 176.142 174.600 -0.041 0.000 0.995 144 S CA 0.681 58.832 58.200 -0.081 0.000 0.934 144 S CB 0.016 63.204 63.200 -0.021 0.000 0.771 144 S HN 0.364 nan 8.310 nan 0.000 0.522 145 K N 1.292 121.666 120.400 -0.043 0.000 2.426 145 K HA 0.225 4.550 4.320 0.008 0.000 0.193 145 K C 1.231 177.811 176.600 -0.033 0.000 1.028 145 K CA 0.574 56.845 56.287 -0.028 0.000 1.047 145 K CB 0.090 32.575 32.500 -0.025 0.000 0.821 145 K HN 0.547 nan 8.250 nan 0.000 0.513 146 I N -3.964 116.579 120.570 -0.045 0.000 4.219 146 I HA 0.323 4.498 4.170 0.008 0.000 0.329 146 I C -0.667 175.425 176.117 -0.042 0.000 1.427 146 I CA -0.400 60.875 61.300 -0.040 0.000 1.151 146 I CB 1.036 39.011 38.000 -0.043 0.000 1.369 146 I HN -0.207 nan 8.210 nan 0.000 0.521 147 D N 2.225 122.596 120.400 -0.047 0.000 3.018 147 D HA 0.048 4.692 4.640 0.008 0.000 0.188 147 D C -2.246 174.021 176.300 -0.054 0.000 1.300 147 D CA -0.441 53.531 54.000 -0.046 0.000 1.411 147 D CB 1.079 41.850 40.800 -0.049 0.000 1.234 147 D HN 0.007 nan 8.370 nan 0.000 0.695 148 P HA -0.161 nan 4.420 nan 0.000 0.217 148 P C 1.291 178.578 177.300 -0.022 0.000 1.150 148 P CA 0.855 63.938 63.100 -0.028 0.000 0.832 148 P CB 0.762 32.455 31.700 -0.011 0.000 0.787 149 K N 0.501 120.889 120.400 -0.019 0.000 2.002 149 K HA -0.036 4.289 4.320 0.008 0.000 0.209 149 K C 2.449 179.040 176.600 -0.016 0.000 1.048 149 K CA 1.757 58.037 56.287 -0.012 0.000 0.930 149 K CB -1.349 31.145 32.500 -0.010 0.000 0.714 149 K HN 0.011 nan 8.250 nan 0.000 0.438 150 A N 0.800 123.603 122.820 -0.029 0.000 1.883 150 A HA -0.141 4.184 4.320 0.008 0.000 0.217 150 A C 2.343 179.899 177.584 -0.047 0.000 1.186 150 A CA 2.150 54.167 52.037 -0.033 0.000 0.624 150 A CB -1.036 17.939 19.000 -0.040 0.000 0.822 150 A HN 0.324 nan 8.150 nan 0.000 0.444 151 A N -0.424 122.339 122.820 -0.094 0.000 1.969 151 A HA 0.252 4.577 4.320 0.008 0.000 0.218 151 A C 2.218 179.794 177.584 -0.014 0.000 1.169 151 A CA 1.671 53.592 52.037 -0.194 0.000 0.635 151 A CB -0.746 18.035 19.000 -0.364 0.000 0.810 151 A HN 1.129 nan 8.150 nan 0.000 0.445 152 A N -1.107 121.726 122.820 0.022 0.000 2.252 152 A HA 0.514 4.839 4.320 0.008 0.000 0.207 152 A C 1.817 179.429 177.584 0.047 0.000 1.194 152 A CA 1.136 53.211 52.037 0.063 0.000 0.809 152 A CB -0.517 18.504 19.000 0.035 0.000 0.814 152 A HN 0.836 nan 8.150 nan 0.000 0.482 153 A N -0.069 122.776 122.820 0.041 0.000 2.055 153 A HA 0.459 4.784 4.320 0.008 0.000 0.205 153 A C 0.954 178.571 177.584 0.056 0.000 1.235 153 A CA 0.496 52.554 52.037 0.035 0.000 0.822 153 A CB -0.167 18.844 19.000 0.018 0.000 0.903 153 A HN 0.705 nan 8.150 nan 0.000 0.473 154 I N -3.459 117.160 120.570 0.082 0.000 2.676 154 I HA 0.450 4.625 4.170 0.008 0.000 0.309 154 I C 0.061 176.290 176.117 0.187 0.000 0.990 154 I CA -0.894 60.477 61.300 0.118 0.000 1.168 154 I CB 0.755 38.813 38.000 0.097 0.000 1.343 154 I HN 0.106 nan 8.210 nan 0.000 0.482 155 H N 6.195 125.321 119.070 0.093 0.000 2.803 155 H HA 0.216 4.776 4.556 0.007 0.000 0.330 155 H C -1.848 173.538 175.328 0.097 0.000 1.057 155 H CA -1.906 54.182 56.048 0.067 0.000 1.458 155 H CB 1.667 31.450 29.762 0.036 0.000 1.470 155 H HN 0.473 nan 8.280 nan 0.000 0.560 156 P HA -0.146 nan 4.420 nan 0.000 0.228 156 P C 0.874 178.321 177.300 0.245 0.000 1.151 156 P CA 1.112 64.196 63.100 -0.027 0.000 0.770 156 P CB 0.312 31.645 31.700 -0.611 0.000 0.786 157 N N -0.397 118.587 118.700 0.473 0.000 2.415 157 N HA -0.053 4.692 4.740 0.008 0.000 0.176 157 N C 1.008 176.644 175.510 0.210 0.000 1.042 157 N CA -0.142 53.049 53.050 0.234 0.000 0.902 157 N CB -0.162 38.327 38.487 0.004 0.000 0.986 157 N HN -0.140 nan 8.380 nan 0.000 0.447 158 N N 1.386 120.196 118.700 0.184 0.000 3.243 158 N HA -0.091 4.654 4.740 0.008 0.000 0.310 158 N C 0.466 176.020 175.510 0.073 0.000 1.313 158 N CA -0.178 52.918 53.050 0.076 0.000 1.204 158 N CB -0.397 38.127 38.487 0.063 0.000 1.483 158 N HN 0.409 nan 8.380 nan 0.000 0.553 159 Y N 0.135 120.479 120.300 0.072 0.000 2.538 159 Y HA -0.104 4.452 4.550 0.010 0.000 0.287 159 Y C 1.658 177.581 175.900 0.039 0.000 1.157 159 Y CA 0.798 58.938 58.100 0.068 0.000 1.338 159 Y CB -0.272 38.227 38.460 0.065 0.000 0.970 159 Y HN 0.110 nan 8.280 nan 0.000 0.564 160 R N 0.158 120.308 120.500 -0.584 0.000 2.057 160 R HA -0.048 4.296 4.340 0.008 0.000 0.229 160 R C 2.159 178.354 176.300 -0.175 0.000 1.136 160 R CA 1.235 57.059 56.100 -0.461 0.000 0.952 160 R CB -0.346 29.679 30.300 -0.459 0.000 0.848 160 R HN 0.224 nan 8.270 nan 0.000 0.430 161 R N 0.839 121.274 120.500 -0.109 0.000 2.075 161 R HA -0.036 4.309 4.340 0.008 0.000 0.232 161 R C 2.342 178.631 176.300 -0.018 0.000 1.126 161 R CA 0.857 56.931 56.100 -0.044 0.000 0.963 161 R CB -1.033 29.260 30.300 -0.013 0.000 0.858 161 R HN 0.039 nan 8.270 nan 0.000 0.435 162 V N 1.099 121.019 119.914 0.010 0.000 2.252 162 V HA -0.296 3.828 4.120 0.008 0.000 0.249 162 V C 2.242 178.329 176.094 -0.011 0.000 1.056 162 V CA 2.121 64.429 62.300 0.013 0.000 1.022 162 V CB -0.559 31.307 31.823 0.072 0.000 0.641 162 V HN 0.259 nan 8.190 nan 0.000 0.445 163 I N -0.589 119.978 120.570 -0.005 0.000 2.335 163 I HA -0.278 3.897 4.170 0.008 0.000 0.251 163 I C 2.774 178.877 176.117 -0.024 0.000 1.129 163 I CA 1.782 63.065 61.300 -0.029 0.000 1.402 163 I CB -0.408 37.583 38.000 -0.014 0.000 1.069 163 I HN 0.240 nan 8.210 nan 0.000 0.424 164 R N 0.890 121.378 120.500 -0.019 0.000 2.062 164 R HA -0.080 4.265 4.340 0.008 0.000 0.229 164 R C 2.476 178.779 176.300 0.005 0.000 1.128 164 R CA 1.291 57.388 56.100 -0.005 0.000 0.960 164 R CB -0.223 30.067 30.300 -0.015 0.000 0.855 164 R HN 0.316 nan 8.270 nan 0.000 0.432 165 A N 0.910 123.727 122.820 -0.006 0.000 1.940 165 A HA -0.165 4.160 4.320 0.008 0.000 0.219 165 A C 2.099 179.686 177.584 0.005 0.000 1.176 165 A CA 1.314 53.346 52.037 -0.008 0.000 0.631 165 A CB -0.534 18.451 19.000 -0.026 0.000 0.814 165 A HN 0.320 nan 8.150 nan 0.000 0.446 166 L N -1.441 119.790 121.223 0.014 0.000 2.109 166 L HA -0.112 4.232 4.340 0.008 0.000 0.207 166 L C 2.571 179.554 176.870 0.189 0.000 1.086 166 L CA 1.450 56.329 54.840 0.066 0.000 0.760 166 L CB -0.446 41.625 42.059 0.019 0.000 0.910 166 L HN 0.460 nan 8.230 nan 0.000 0.437 167 E N 0.359 120.659 120.200 0.166 0.000 2.204 167 E HA -0.156 4.199 4.350 0.008 0.000 0.194 167 E C 2.263 178.927 176.600 0.108 0.000 0.989 167 E CA 0.784 57.321 56.400 0.229 0.000 0.824 167 E CB 0.141 29.927 29.700 0.144 0.000 0.756 167 E HN 0.474 nan 8.360 nan 0.000 0.477 168 I N 0.679 121.283 120.570 0.057 0.000 2.406 168 I HA -0.183 3.992 4.170 0.008 0.000 0.249 168 I C 2.278 178.397 176.117 0.003 0.000 1.122 168 I CA 0.240 61.552 61.300 0.020 0.000 1.431 168 I CB 0.004 38.010 38.000 0.009 0.000 1.087 168 I HN 0.207 nan 8.210 nan 0.000 0.424 169 I N 1.368 121.943 120.570 0.007 0.000 2.567 169 I HA -0.252 3.922 4.170 0.008 0.000 0.257 169 I C 2.295 178.388 176.117 -0.039 0.000 1.184 169 I CA 1.550 62.841 61.300 -0.014 0.000 1.451 169 I CB -0.403 37.591 38.000 -0.010 0.000 1.089 169 I HN 0.169 nan 8.210 nan 0.000 0.441 170 K N 0.812 121.184 120.400 -0.047 0.000 2.044 170 K HA -0.041 4.283 4.320 0.008 0.000 0.204 170 K C 2.066 178.596 176.600 -0.117 0.000 1.049 170 K CA 1.074 57.270 56.287 -0.152 0.000 0.945 170 K CB -0.271 32.049 32.500 -0.300 0.000 0.724 170 K HN 0.246 nan 8.250 nan 0.000 0.440 171 L N 0.538 121.721 121.223 -0.066 0.000 2.079 171 L HA -0.239 4.106 4.340 0.008 0.000 0.210 171 L C 2.098 178.937 176.870 -0.052 0.000 1.081 171 L CA 1.722 56.531 54.840 -0.052 0.000 0.752 171 L CB -0.937 41.106 42.059 -0.026 0.000 0.896 171 L HN 0.308 nan 8.230 nan 0.000 0.433 172 T N -0.339 114.187 114.554 -0.047 0.000 2.529 172 T HA -0.126 4.228 4.350 0.008 0.000 0.261 172 T C 0.972 175.641 174.700 -0.050 0.000 1.110 172 T CA 1.329 63.403 62.100 -0.043 0.000 1.192 172 T CB -0.609 68.236 68.868 -0.038 0.000 0.864 172 T HN 0.519 nan 8.240 nan 0.000 0.407 189 P HA 0.118 nan 4.420 nan 0.000 0.227 189 P C 0.066 177.218 177.300 -0.246 0.000 1.161 189 P CA 0.465 63.435 63.100 -0.215 0.000 0.788 189 P CB -0.019 31.469 31.700 -0.354 0.000 0.822 190 Y N 0.362 120.626 120.300 -0.060 0.000 2.326 190 Y HA 0.230 4.784 4.550 0.007 0.000 0.324 190 Y C 1.421 177.280 175.900 -0.068 0.000 1.291 190 Y CA -0.939 57.121 58.100 -0.066 0.000 1.348 190 Y CB 0.155 38.574 38.460 -0.068 0.000 1.294 190 Y HN -0.205 nan 8.280 nan 0.000 0.525 191 N N 2.507 121.278 118.700 0.119 0.000 2.807 191 N HA 0.088 4.833 4.740 0.008 0.000 0.259 191 N C -1.193 174.322 175.510 0.009 0.000 1.149 191 N CA 0.132 53.194 53.050 0.020 0.000 1.042 191 N CB -0.463 38.010 38.487 -0.023 0.000 1.367 191 N HN 0.589 nan 8.380 nan 0.000 0.516 192 L N 2.223 123.455 121.223 0.016 0.000 2.395 192 L HA 0.415 4.760 4.340 0.008 0.000 0.269 192 L C -0.139 176.708 176.870 -0.038 0.000 1.133 192 L CA -0.378 54.448 54.840 -0.022 0.000 0.812 192 L CB 1.223 43.277 42.059 -0.009 0.000 1.125 192 L HN 0.088 nan 8.230 nan 0.000 0.452 196 G N 4.349 112.770 108.800 -0.632 0.000 2.495 196 G HA2 0.741 4.706 3.960 0.008 0.000 0.318 196 G HA3 0.741 4.706 3.960 0.008 0.000 0.318 196 G C -1.254 173.569 174.900 -0.129 0.000 1.257 196 G CA -0.945 43.589 45.100 -0.943 0.000 0.962 196 G HN 0.616 nan 8.290 nan 0.000 0.483 197 L N 2.243 123.532 121.223 0.110 0.000 2.298 197 L HA 0.458 4.803 4.340 0.008 0.000 0.284 197 L C 0.245 177.345 176.870 0.383 0.000 1.013 197 L CA -0.661 54.341 54.840 0.271 0.000 0.824 197 L CB 1.495 43.638 42.059 0.140 0.000 1.221 197 L HN 0.525 nan 8.230 nan 0.000 0.418 201 R N 1.367 121.746 120.500 -0.201 0.000 2.136 201 R HA -0.221 4.123 4.340 0.008 0.000 0.242 201 R C 1.076 177.119 176.300 -0.429 0.000 1.131 201 R CA 2.721 58.587 56.100 -0.390 0.000 0.937 201 R CB -0.289 29.801 30.300 -0.349 0.000 0.863 201 R HN 0.540 nan 8.270 nan 0.000 0.435 202 D N -0.792 119.483 120.400 -0.210 0.000 2.149 202 D HA -0.123 4.522 4.640 0.008 0.000 0.198 202 D C 1.933 178.218 176.300 -0.024 0.000 0.990 202 D CA 1.511 55.462 54.000 -0.081 0.000 0.839 202 D CB -0.237 40.549 40.800 -0.024 0.000 0.948 202 D HN 0.149 nan 8.370 nan 0.000 0.460 203 V N 0.836 120.727 119.914 -0.039 0.000 2.358 203 V HA -0.184 3.940 4.120 0.008 0.000 0.246 203 V C 2.438 178.546 176.094 0.022 0.000 1.047 203 V CA 0.980 63.281 62.300 0.001 0.000 1.035 203 V CB -0.475 31.347 31.823 -0.003 0.000 0.658 203 V HN 0.131 nan 8.190 nan 0.000 0.452 204 L N -0.834 120.381 121.223 -0.013 0.000 2.046 204 L HA -0.163 4.182 4.340 0.008 0.000 0.208 204 L C 2.395 179.368 176.870 0.171 0.000 1.077 204 L CA 2.102 56.967 54.840 0.041 0.000 0.747 204 L CB -0.717 41.331 42.059 -0.017 0.000 0.896 204 L HN 0.283 nan 8.230 nan 0.000 0.432 205 Y N 0.050 120.366 120.300 0.026 0.000 2.200 205 Y HA -0.189 4.366 4.550 0.008 0.000 0.290 205 Y C 2.528 178.438 175.900 0.018 0.000 1.137 205 Y CA 1.050 59.164 58.100 0.024 0.000 1.163 205 Y CB -0.994 37.477 38.460 0.020 0.000 0.988 205 Y HN 0.308 nan 8.280 nan 0.000 0.518 206 D N -0.347 120.162 120.400 0.181 0.000 2.144 206 D HA -0.125 4.519 4.640 0.008 0.000 0.199 206 D C 2.253 178.597 176.300 0.073 0.000 0.984 206 D CA 1.087 55.146 54.000 0.098 0.000 0.834 206 D CB -0.192 40.650 40.800 0.069 0.000 0.955 206 D HN 0.284 nan 8.370 nan 0.000 0.465 207 R N -0.056 120.492 120.500 0.080 0.000 2.148 207 R HA 0.086 4.431 4.340 0.008 0.000 0.223 207 R C 2.396 178.733 176.300 0.061 0.000 1.088 207 R CA 0.409 56.545 56.100 0.060 0.000 0.985 207 R CB -0.006 30.329 30.300 0.059 0.000 0.880 207 R HN 0.234 nan 8.270 nan 0.000 0.451 208 I N 0.890 121.513 120.570 0.089 0.000 2.286 208 I HA -0.227 3.948 4.170 0.008 0.000 0.245 208 I C 1.540 177.675 176.117 0.031 0.000 1.104 208 I CA 0.918 62.262 61.300 0.074 0.000 1.397 208 I CB -0.220 37.847 38.000 0.112 0.000 1.072 208 I HN 0.166 nan 8.210 nan 0.000 0.417 209 N N 0.919 119.635 118.700 0.027 0.000 2.142 209 N HA -0.206 4.539 4.740 0.008 0.000 0.186 209 N C 1.946 177.454 175.510 -0.004 0.000 1.023 209 N CA 1.099 54.148 53.050 -0.002 0.000 0.852 209 N CB -0.444 38.042 38.487 -0.000 0.000 0.998 209 N HN 0.174 nan 8.380 nan 0.000 0.424 210 R N 1.815 122.319 120.500 0.008 0.000 2.148 210 R HA 0.084 4.429 4.340 0.008 0.000 0.227 210 R C 1.979 178.275 176.300 -0.006 0.000 1.103 210 R CA 0.913 57.013 56.100 -0.000 0.000 0.983 210 R CB -0.310 29.994 30.300 0.007 0.000 0.874 210 R HN 0.105 nan 8.270 nan 0.000 0.451 211 R N -0.068 120.432 120.500 0.001 0.000 2.075 211 R HA -0.045 4.300 4.340 0.008 0.000 0.232 211 R C 1.834 178.120 176.300 -0.023 0.000 1.126 211 R CA 1.646 57.743 56.100 -0.005 0.000 0.963 211 R CB -0.290 30.015 30.300 0.008 0.000 0.858 211 R HN 0.207 nan 8.270 nan 0.000 0.435 212 V N 1.767 121.664 119.914 -0.029 0.000 2.295 212 V HA -0.239 3.886 4.120 0.008 0.000 0.246 212 V C 1.853 177.915 176.094 -0.052 0.000 1.049 212 V CA 2.048 64.318 62.300 -0.049 0.000 1.024 212 V CB -0.493 31.297 31.823 -0.054 0.000 0.648 212 V HN 0.306 nan 8.190 nan 0.000 0.447 213 D N -0.412 119.963 120.400 -0.042 0.000 2.123 213 D HA -0.122 4.522 4.640 0.008 0.000 0.196 213 D C 1.470 177.746 176.300 -0.040 0.000 0.992 213 D CA 0.791 54.766 54.000 -0.042 0.000 0.833 213 D CB -0.201 40.579 40.800 -0.032 0.000 0.954 213 D HN 0.571 nan 8.370 nan 0.000 0.455 217 E N 0.989 121.163 120.200 -0.043 0.000 2.106 217 E HA -0.210 4.145 4.350 0.008 0.000 0.192 217 E C 1.707 178.291 176.600 -0.028 0.000 0.984 217 E CA 1.696 58.075 56.400 -0.034 0.000 0.806 217 E CB 0.062 29.744 29.700 -0.030 0.000 0.750 217 E HN 0.679 nan 8.360 nan 0.000 0.458 218 E N -0.679 119.505 120.200 -0.028 0.000 2.358 218 E HA 0.014 4.369 4.350 0.008 0.000 0.195 218 E C 0.604 177.194 176.600 -0.017 0.000 1.010 218 E CA 0.421 56.809 56.400 -0.021 0.000 0.856 218 E CB 0.492 30.179 29.700 -0.021 0.000 0.795 218 E HN 0.305 nan 8.360 nan 0.000 0.504 219 G N 1.219 110.006 108.800 -0.022 0.000 2.468 219 G HA2 -0.178 3.787 3.960 0.008 0.000 0.143 219 G HA3 -0.178 3.787 3.960 0.008 0.000 0.143 219 G C 0.351 175.244 174.900 -0.011 0.000 1.065 219 G CA 0.001 45.093 45.100 -0.013 0.000 0.776 219 G HN 0.169 nan 8.290 nan 0.000 0.486 220 L N 0.421 121.623 121.223 -0.035 0.000 2.093 220 L HA 0.212 4.556 4.340 0.008 0.000 0.208 220 L C 2.662 179.520 176.870 -0.021 0.000 1.085 220 L CA 2.298 57.106 54.840 -0.053 0.000 0.755 220 L CB -0.357 41.637 42.059 -0.109 0.000 0.904 220 L HN 0.513 nan 8.230 nan 0.000 0.435 221 I N -0.371 120.187 120.570 -0.019 0.000 2.163 221 I HA -0.312 3.863 4.170 0.008 0.000 0.243 221 I C 2.110 178.251 176.117 0.040 0.000 1.085 221 I CA 1.559 62.866 61.300 0.012 0.000 1.347 221 I CB -0.639 37.360 38.000 -0.001 0.000 1.044 221 I HN 0.339 nan 8.210 nan 0.000 0.408 222 D N 0.532 120.952 120.400 0.032 0.000 2.097 222 D HA -0.236 4.409 4.640 0.008 0.000 0.195 222 D C 2.006 178.349 176.300 0.072 0.000 0.989 222 D CA 1.345 55.371 54.000 0.044 0.000 0.827 222 D CB -0.250 40.569 40.800 0.032 0.000 0.966 222 D HN 0.427 nan 8.370 nan 0.000 0.456 223 E N 0.583 120.833 120.200 0.082 0.000 2.130 223 E HA -0.190 4.165 4.350 0.008 0.000 0.196 223 E C 1.920 178.646 176.600 0.210 0.000 0.998 223 E CA 1.095 57.575 56.400 0.133 0.000 0.806 223 E CB 0.055 29.841 29.700 0.143 0.000 0.738 223 E HN 0.168 nan 8.360 nan 0.000 0.459 224 A N 0.678 123.628 122.820 0.215 0.000 1.970 224 A HA -0.103 4.222 4.320 0.008 0.000 0.216 224 A C 1.926 179.656 177.584 0.244 0.000 1.170 224 A CA 1.079 53.313 52.037 0.328 0.000 0.645 224 A CB -0.119 19.054 19.000 0.288 0.000 0.816 224 A HN 0.096 nan 8.150 nan 0.000 0.447 225 K N 0.038 120.510 120.400 0.119 0.000 2.155 225 K HA -0.057 4.268 4.320 0.008 0.000 0.203 225 K C 1.910 178.590 176.600 0.132 0.000 1.052 225 K CA 1.246 57.576 56.287 0.072 0.000 0.948 225 K CB -0.076 32.440 32.500 0.026 0.000 0.728 225 K HN 0.414 nan 8.250 nan 0.000 0.448 226 K N 0.937 121.411 120.400 0.123 0.000 2.002 226 K HA -0.127 4.198 4.320 0.008 0.000 0.209 226 K C 2.087 178.759 176.600 0.121 0.000 1.048 226 K CA 1.327 57.676 56.287 0.103 0.000 0.930 226 K CB -0.249 32.303 32.500 0.086 0.000 0.714 226 K HN 0.038 nan 8.250 nan 0.000 0.438 227 L N -0.234 121.088 121.223 0.164 0.000 1.989 227 L HA -0.245 4.100 4.340 0.008 0.000 0.211 227 L C 2.542 179.548 176.870 0.226 0.000 1.071 227 L CA 1.435 56.380 54.840 0.176 0.000 0.749 227 L CB -0.616 41.571 42.059 0.213 0.000 0.890 227 L HN 0.173 nan 8.230 nan 0.000 0.431 228 Y N 1.024 121.373 120.300 0.083 0.000 2.128 228 Y HA -0.339 4.216 4.550 0.008 0.000 0.284 228 Y C 2.408 178.261 175.900 -0.078 0.000 1.154 228 Y CA 2.025 60.049 58.100 -0.126 0.000 1.149 228 Y CB -0.240 38.018 38.460 -0.336 0.000 0.976 228 Y HN 0.204 nan 8.280 nan 0.000 0.505 229 D N -0.380 120.098 120.400 0.131 0.000 2.178 229 D HA -0.166 4.479 4.640 0.008 0.000 0.201 229 D C 1.963 178.258 176.300 -0.008 0.000 0.980 229 D CA 1.445 55.469 54.000 0.040 0.000 0.842 229 D CB -0.240 40.598 40.800 0.062 0.000 0.948 229 D HN 0.576 nan 8.370 nan 0.000 0.472 230 R N -0.599 119.909 120.500 0.013 0.000 2.323 230 R HA 0.178 4.523 4.340 0.008 0.000 0.198 230 R C 1.230 177.514 176.300 -0.025 0.000 0.988 230 R CA 0.811 56.910 56.100 -0.001 0.000 1.041 230 R CB -0.181 30.129 30.300 0.017 0.000 0.926 230 R HN 0.027 nan 8.270 nan 0.000 0.476 231 G N 1.182 109.944 108.800 -0.064 0.000 2.136 231 G HA2 -0.189 3.775 3.960 0.008 0.000 0.242 231 G HA3 -0.189 3.775 3.960 0.008 0.000 0.242 231 G C -0.057 174.814 174.900 -0.047 0.000 0.989 231 G CA -0.176 44.867 45.100 -0.094 0.000 0.682 231 G HN 0.232 nan 8.290 nan 0.000 0.522 232 I N 0.819 121.396 120.570 0.012 0.000 2.452 232 I HA 0.478 4.653 4.170 0.008 0.000 0.287 232 I C 0.798 176.993 176.117 0.129 0.000 1.079 232 I CA 0.205 61.533 61.300 0.046 0.000 1.387 232 I CB 0.907 38.932 38.000 0.043 0.000 1.404 232 I HN 0.424 nan 8.210 nan 0.000 0.522 233 R N 5.377 125.918 120.500 0.068 0.000 2.604 233 R HA 0.243 4.588 4.340 0.008 0.000 0.270 233 R C -0.854 175.467 176.300 0.034 0.000 1.052 233 R CA -0.385 55.784 56.100 0.116 0.000 0.902 233 R CB 1.290 31.638 30.300 0.080 0.000 1.233 233 R HN 0.593 nan 8.270 nan 0.000 0.455 234 D N 0.532 120.948 120.400 0.027 0.000 2.983 234 D HA -0.176 4.469 4.640 0.008 0.000 0.225 234 D C -0.575 175.708 176.300 -0.029 0.000 1.174 234 D CA 1.068 55.066 54.000 -0.002 0.000 0.831 234 D CB -1.649 39.158 40.800 0.013 0.000 1.104 234 D HN 0.397 nan 8.370 nan 0.000 0.421 235 C N -0.052 119.207 119.300 -0.068 0.000 2.325 235 C HA 0.267 4.732 4.460 0.008 0.000 0.370 235 C C 2.219 177.139 174.990 -0.117 0.000 1.217 235 C CA -0.633 58.335 59.018 -0.082 0.000 2.254 235 C CB 1.630 29.302 27.740 -0.114 0.000 2.282 235 C HN 0.332 nan 8.230 nan 0.000 0.564 236 Q N 1.093 120.844 119.800 -0.081 0.000 2.061 236 Q HA -0.183 4.162 4.340 0.008 0.000 0.204 236 Q C 2.193 178.073 176.000 -0.200 0.000 0.984 236 Q CA 2.636 58.406 55.803 -0.054 0.000 0.846 236 Q CB -0.125 28.670 28.738 0.095 0.000 0.902 236 Q HN 0.968 nan 8.270 nan 0.000 0.421 237 S N -0.460 114.953 115.700 -0.479 0.000 2.359 237 S HA -0.167 4.308 4.470 0.008 0.000 0.222 237 S C 1.930 176.195 174.600 -0.559 0.000 1.038 237 S CA 1.770 59.500 58.200 -0.783 0.000 1.051 237 S CB -1.029 61.478 63.200 -1.155 0.000 0.944 237 S HN 0.282 nan 8.310 nan 0.000 0.433 238 V N 2.130 121.741 119.914 -0.505 0.000 2.913 238 V HA -0.084 4.041 4.120 0.008 0.000 0.260 238 V C 2.504 178.394 176.094 -0.340 0.000 1.098 238 V CA 1.767 63.757 62.300 -0.517 0.000 1.121 238 V CB -0.974 30.485 31.823 -0.606 0.000 0.714 238 V HN 0.580 nan 8.190 nan 0.000 0.487 239 Q N -0.094 119.574 119.800 -0.220 0.000 2.425 239 Q HA 0.277 4.622 4.340 0.008 0.000 0.204 239 Q C 1.100 177.047 176.000 -0.088 0.000 0.933 239 Q CA 0.304 56.031 55.803 -0.126 0.000 0.939 239 Q CB 0.092 28.782 28.738 -0.080 0.000 1.044 239 Q HN 0.636 nan 8.270 nan 0.000 0.513 240 A N 1.257 124.029 122.820 -0.081 0.000 2.520 240 A HA -0.011 4.313 4.320 0.008 0.000 0.235 240 A C 0.379 177.936 177.584 -0.046 0.000 1.065 240 A CA -0.083 51.929 52.037 -0.043 0.000 0.764 240 A CB -0.009 19.009 19.000 0.030 0.000 1.002 240 A HN 0.500 nan 8.150 nan 0.000 0.502 241 I N 2.005 122.489 120.570 -0.143 0.000 2.872 241 I HA 0.216 4.391 4.170 0.008 0.000 0.278 241 I C 1.036 177.066 176.117 -0.146 0.000 1.005 241 I CA 1.062 62.258 61.300 -0.174 0.000 2.196 241 I CB -0.750 37.052 38.000 -0.330 0.000 1.438 241 I HN 0.733 nan 8.210 nan 0.000 0.935 242 G N 0.794 109.529 108.800 -0.109 0.000 4.211 242 G HA2 -0.045 3.920 3.960 0.008 0.000 0.192 242 G HA3 -0.045 3.920 3.960 0.008 0.000 0.192 242 G C 0.149 174.816 174.900 -0.388 0.000 0.951 242 G CA -0.072 44.898 45.100 -0.217 0.000 0.804 242 G HN 0.458 nan 8.290 nan 0.000 0.489 243 Y N 0.985 121.219 120.300 -0.111 0.000 2.572 243 Y HA 0.151 4.706 4.550 0.009 0.000 0.274 243 Y C 2.509 178.325 175.900 -0.140 0.000 1.135 243 Y CA 0.661 58.685 58.100 -0.128 0.000 1.230 243 Y CB 0.462 38.783 38.460 -0.231 0.000 1.293 243 Y HN 0.161 nan 8.280 nan 0.000 0.501 244 K N 0.794 121.191 120.400 -0.005 0.000 2.147 244 K HA -0.095 4.230 4.320 0.008 0.000 0.205 244 K C 0.127 176.769 176.600 0.070 0.000 1.049 244 K CA 1.251 57.534 56.287 -0.007 0.000 0.936 244 K CB -0.241 32.245 32.500 -0.023 0.000 0.722 244 K HN 0.140 nan 8.250 nan 0.000 0.446 248 D N 0.909 121.429 120.400 0.201 0.000 2.182 248 D HA -0.203 4.442 4.640 0.008 0.000 0.201 248 D C 1.489 177.832 176.300 0.070 0.000 0.986 248 D CA 1.903 55.974 54.000 0.118 0.000 0.847 248 D CB -0.227 40.635 40.800 0.104 0.000 0.942 248 D HN 0.411 nan 8.370 nan 0.000 0.467 249 Y N 1.386 121.671 120.300 -0.024 0.000 2.163 249 Y HA -0.145 4.409 4.550 0.008 0.000 0.288 249 Y C 1.984 177.811 175.900 -0.122 0.000 1.136 249 Y CA 0.895 58.958 58.100 -0.062 0.000 1.147 249 Y CB -0.470 37.952 38.460 -0.065 0.000 0.987 249 Y HN -0.174 nan 8.280 nan 0.000 0.509 250 L N 0.746 121.651 121.223 -0.530 0.000 2.265 250 L HA -0.154 4.191 4.340 0.008 0.000 0.215 250 L C 1.494 178.077 176.870 -0.477 0.000 1.117 250 L CA 1.532 55.907 54.840 -0.776 0.000 0.782 250 L CB -0.891 40.445 42.059 -1.205 0.000 0.914 250 L HN 0.236 nan 8.230 nan 0.000 0.441 251 D N -0.655 119.604 120.400 -0.236 0.000 2.355 251 D HA 0.117 4.761 4.640 0.008 0.000 0.218 251 D C 1.720 177.971 176.300 -0.081 0.000 1.004 251 D CA 0.937 54.908 54.000 -0.050 0.000 0.880 251 D CB 0.200 41.022 40.800 0.038 0.000 0.911 251 D HN 0.309 nan 8.370 nan 0.000 0.528 252 G N 1.142 109.846 108.800 -0.161 0.000 2.143 252 G HA2 -0.358 3.607 3.960 0.008 0.000 0.248 252 G HA3 -0.358 3.607 3.960 0.008 0.000 0.248 252 G C 0.865 175.743 174.900 -0.037 0.000 0.991 252 G CA 0.402 45.433 45.100 -0.114 0.000 0.689 252 G HN 0.401 nan 8.290 nan 0.000 0.522 253 N N -1.005 117.688 118.700 -0.011 0.000 2.405 253 N HA 0.328 5.073 4.740 0.008 0.000 0.175 253 N C 0.716 176.249 175.510 0.038 0.000 1.051 253 N CA 0.923 53.984 53.050 0.019 0.000 0.899 253 N CB 0.655 39.160 38.487 0.030 0.000 1.000 253 N HN 0.805 nan 8.380 nan 0.000 0.451 254 V N -2.222 117.731 119.914 0.067 0.000 3.114 254 V HA 0.512 4.636 4.120 0.008 0.000 0.308 254 V C 0.121 176.307 176.094 0.153 0.000 1.168 254 V CA -1.163 61.188 62.300 0.085 0.000 1.015 254 V CB 1.257 33.127 31.823 0.078 0.000 1.050 254 V HN 0.042 nan 8.190 nan 0.000 0.433 255 T N 0.143 114.765 114.554 0.112 0.000 2.868 255 T HA 0.385 4.740 4.350 0.008 0.000 0.292 255 T C 0.960 175.689 174.700 0.048 0.000 1.028 255 T CA 0.294 62.469 62.100 0.125 0.000 1.059 255 T CB 1.268 70.164 68.868 0.047 0.000 0.991 255 T HN 1.125 nan 8.240 nan 0.000 0.531 256 L N 1.253 122.402 121.223 -0.124 0.000 2.043 256 L HA -0.117 4.228 4.340 0.008 0.000 0.212 256 L C 2.681 179.386 176.870 -0.275 0.000 1.075 256 L CA 2.161 56.671 54.840 -0.550 0.000 0.752 256 L CB -1.083 40.566 42.059 -0.684 0.000 0.891 256 L HN 0.916 nan 8.230 nan 0.000 0.432 257 E N -0.785 119.324 120.200 -0.152 0.000 2.150 257 E HA -0.251 4.104 4.350 0.008 0.000 0.193 257 E C 1.857 178.412 176.600 -0.076 0.000 0.985 257 E CA 1.421 57.759 56.400 -0.104 0.000 0.814 257 E CB -0.567 29.091 29.700 -0.069 0.000 0.752 257 E HN 0.699 nan 8.360 nan 0.000 0.466 258 E N 1.069 121.238 120.200 -0.052 0.000 2.047 258 E HA -0.092 4.263 4.350 0.008 0.000 0.191 258 E C 2.154 178.734 176.600 -0.033 0.000 0.987 258 E CA 1.147 57.531 56.400 -0.027 0.000 0.799 258 E CB -0.116 29.585 29.700 0.001 0.000 0.752 258 E HN 0.388 nan 8.360 nan 0.000 0.449 259 A N 1.095 123.890 122.820 -0.042 0.000 1.902 259 A HA -0.189 4.136 4.320 0.008 0.000 0.217 259 A C 2.136 179.679 177.584 -0.069 0.000 1.181 259 A CA 1.157 53.171 52.037 -0.038 0.000 0.623 259 A CB -0.605 18.376 19.000 -0.032 0.000 0.818 259 A HN 0.165 nan 8.150 nan 0.000 0.443 260 I N -0.394 120.115 120.570 -0.101 0.000 2.226 260 I HA -0.227 3.948 4.170 0.008 0.000 0.245 260 I C 2.284 178.358 176.117 -0.073 0.000 1.100 260 I CA 1.786 63.028 61.300 -0.096 0.000 1.374 260 I CB -0.363 37.573 38.000 -0.107 0.000 1.057 260 I HN 0.344 nan 8.210 nan 0.000 0.413 261 D N 0.462 120.824 120.400 -0.063 0.000 2.144 261 D HA -0.156 4.489 4.640 0.008 0.000 0.200 261 D C 2.075 178.345 176.300 -0.049 0.000 0.978 261 D CA 1.518 55.486 54.000 -0.052 0.000 0.833 261 D CB 0.070 40.844 40.800 -0.042 0.000 0.961 261 D HN 0.150 nan 8.370 nan 0.000 0.470 262 T N 0.375 114.904 114.554 -0.043 0.000 2.777 262 T HA -0.106 4.248 4.350 0.008 0.000 0.266 262 T C 1.764 176.436 174.700 -0.046 0.000 1.040 262 T CA 0.944 63.023 62.100 -0.036 0.000 1.141 262 T CB -0.356 68.499 68.868 -0.020 0.000 0.868 262 T HN 0.113 nan 8.240 nan 0.000 0.444 263 L N 1.545 122.735 121.223 -0.055 0.000 2.012 263 L HA -0.073 4.272 4.340 0.008 0.000 0.210 263 L C 2.121 178.952 176.870 -0.066 0.000 1.073 263 L CA 1.844 56.644 54.840 -0.067 0.000 0.748 263 L CB -0.636 41.373 42.059 -0.083 0.000 0.891 263 L HN 0.095 nan 8.230 nan 0.000 0.431 264 K N -0.767 119.593 120.400 -0.067 0.000 2.026 264 K HA -0.225 4.100 4.320 0.008 0.000 0.208 264 K C 2.312 178.859 176.600 -0.089 0.000 1.048 264 K CA 1.797 58.042 56.287 -0.070 0.000 0.929 264 K CB -0.297 32.162 32.500 -0.068 0.000 0.713 264 K HN 0.320 nan 8.250 nan 0.000 0.439 265 R N 1.197 121.646 120.500 -0.086 0.000 2.073 265 R HA -0.134 4.210 4.340 0.008 0.000 0.234 265 R C 1.896 178.153 176.300 -0.072 0.000 1.134 265 R CA 1.769 57.811 56.100 -0.098 0.000 0.952 265 R CB -0.117 30.142 30.300 -0.069 0.000 0.850 265 R HN 0.157 nan 8.270 nan 0.000 0.433 266 N N 0.185 118.858 118.700 -0.045 0.000 2.149 266 N HA -0.126 4.619 4.740 0.008 0.000 0.188 266 N C 1.746 177.264 175.510 0.012 0.000 1.019 266 N CA 1.786 54.824 53.050 -0.020 0.000 0.857 266 N CB -0.302 38.161 38.487 -0.041 0.000 0.997 266 N HN 0.194 nan 8.380 nan 0.000 0.426 267 S N 0.754 116.450 115.700 -0.006 0.000 2.368 267 S HA 0.017 4.492 4.470 0.008 0.000 0.224 267 S C 1.890 176.538 174.600 0.080 0.000 1.029 267 S CA 0.661 58.892 58.200 0.052 0.000 0.988 267 S CB 0.049 63.259 63.200 0.016 0.000 0.838 267 S HN 0.354 nan 8.310 nan 0.000 0.462 268 R N 0.762 121.232 120.500 -0.051 0.000 2.075 268 R HA 0.064 4.409 4.340 0.008 0.000 0.232 268 R C 2.545 178.836 176.300 -0.016 0.000 1.126 268 R CA 1.020 57.014 56.100 -0.176 0.000 0.963 268 R CB -0.205 29.696 30.300 -0.665 0.000 0.858 268 R HN 0.135 nan 8.270 nan 0.000 0.435 269 R N -0.180 120.323 120.500 0.005 0.000 2.096 269 R HA -0.140 4.205 4.340 0.008 0.000 0.235 269 R C 1.903 178.304 176.300 0.168 0.000 1.127 269 R CA 1.421 57.569 56.100 0.079 0.000 0.968 269 R CB -0.586 29.753 30.300 0.064 0.000 0.861 269 R HN 0.333 nan 8.270 nan 0.000 0.440 270 Y N -0.106 120.218 120.300 0.040 0.000 2.200 270 Y HA -0.195 4.359 4.550 0.007 0.000 0.290 270 Y C 2.091 178.053 175.900 0.104 0.000 1.137 270 Y CA 1.345 59.481 58.100 0.060 0.000 1.163 270 Y CB -0.116 38.368 38.460 0.041 0.000 0.988 270 Y HN 0.140 nan 8.280 nan 0.000 0.518 271 A N 0.392 123.315 122.820 0.173 0.000 1.902 271 A HA -0.214 4.111 4.320 0.008 0.000 0.217 271 A C 2.229 179.885 177.584 0.119 0.000 1.181 271 A CA 1.813 53.925 52.037 0.126 0.000 0.623 271 A CB -0.699 18.433 19.000 0.219 0.000 0.818 271 A HN 0.483 nan 8.150 nan 0.000 0.443 272 K N -0.321 120.186 120.400 0.177 0.000 2.147 272 K HA -0.157 4.167 4.320 0.008 0.000 0.205 272 K C 2.242 178.898 176.600 0.093 0.000 1.049 272 K CA 1.492 57.871 56.287 0.153 0.000 0.936 272 K CB -0.174 32.450 32.500 0.207 0.000 0.722 272 K HN 0.470 nan 8.250 nan 0.000 0.446 273 R N 0.002 120.538 120.500 0.060 0.000 2.119 273 R HA -0.046 4.298 4.340 0.008 0.000 0.222 273 R C 2.156 178.470 176.300 0.024 0.000 1.088 273 R CA 0.873 56.996 56.100 0.039 0.000 0.984 273 R CB 0.127 30.440 30.300 0.022 0.000 0.884 273 R HN 0.201 nan 8.270 nan 0.000 0.447 274 Q N 0.563 120.326 119.800 -0.060 0.000 2.123 274 Q HA -0.112 4.232 4.340 0.008 0.000 0.199 274 Q C 2.172 178.361 176.000 0.316 0.000 0.966 274 Q CA 0.965 56.796 55.803 0.047 0.000 0.845 274 Q CB -0.042 28.676 28.738 -0.034 0.000 0.907 274 Q HN 0.406 nan 8.270 nan 0.000 0.439 275 L N 0.191 121.550 121.223 0.227 0.000 2.005 275 L HA -0.187 4.158 4.340 0.008 0.000 0.207 275 L C 2.325 179.300 176.870 0.175 0.000 1.072 275 L CA 1.448 56.424 54.840 0.227 0.000 0.744 275 L CB -0.568 41.530 42.059 0.064 0.000 0.895 275 L HN 0.214 nan 8.230 nan 0.000 0.433 276 T N -0.792 113.826 114.554 0.107 0.000 2.685 276 T HA -0.293 4.062 4.350 0.008 0.000 0.268 276 T C 1.387 176.158 174.700 0.118 0.000 1.034 276 T CA 1.769 63.912 62.100 0.071 0.000 1.149 276 T CB -0.414 68.496 68.868 0.070 0.000 0.860 276 T HN 0.517 nan 8.240 nan 0.000 0.449 277 W N 1.096 122.384 121.300 -0.019 0.000 2.352 277 W HA -0.142 4.522 4.660 0.007 0.000 0.322 277 W C 1.782 178.268 176.519 -0.055 0.000 1.208 277 W CA 1.019 58.300 57.345 -0.106 0.000 1.286 277 W CB -0.891 28.404 29.460 -0.276 0.000 1.167 277 W HN 0.305 nan 8.180 nan 0.000 0.469 278 F N 0.881 121.108 119.950 0.463 0.000 2.269 278 F HA -0.141 4.390 4.527 0.008 0.000 0.301 278 F C 2.646 178.775 175.800 0.548 0.000 1.082 278 F CA 1.313 59.594 58.000 0.468 0.000 1.360 278 F CB -0.660 38.678 39.000 0.564 0.000 1.041 278 F HN -0.244 nan 8.300 nan 0.000 0.512 279 R N 0.258 121.072 120.500 0.523 0.000 2.189 279 R HA -0.133 4.212 4.340 0.008 0.000 0.223 279 R C 1.629 178.003 176.300 0.124 0.000 1.092 279 R CA 0.827 57.041 56.100 0.191 0.000 0.989 279 R CB -0.923 29.248 30.300 -0.216 0.000 0.876 279 R HN 0.438 nan 8.270 nan 0.000 0.457 280 N N 0.447 119.163 118.700 0.026 0.000 2.422 280 N HA -0.040 4.705 4.740 0.008 0.000 0.181 280 N C -0.315 175.145 175.510 -0.083 0.000 1.080 280 N CA 0.057 53.052 53.050 -0.092 0.000 0.893 280 N CB 0.368 38.707 38.487 -0.246 0.000 0.973 280 N HN -0.044 nan 8.380 nan 0.000 0.456 281 K N 1.448 121.853 120.400 0.008 0.000 2.298 281 K HA 0.216 4.540 4.320 0.008 0.000 0.280 281 K C -0.421 176.252 176.600 0.121 0.000 1.032 281 K CA -0.216 56.102 56.287 0.052 0.000 0.958 281 K CB 1.618 34.219 32.500 0.168 0.000 0.978 281 K HN 0.072 nan 8.250 nan 0.000 0.472 282 A N 2.704 125.576 122.820 0.086 0.000 2.286 282 A HA 0.244 4.569 4.320 0.008 0.000 0.286 282 A C 0.139 177.781 177.584 0.097 0.000 1.097 282 A CA -0.332 51.758 52.037 0.088 0.000 0.821 282 A CB -0.072 18.965 19.000 0.061 0.000 1.076 282 A HN 1.012 nan 8.150 nan 0.000 0.490 283 N N -1.716 117.034 118.700 0.083 0.000 2.780 283 N HA -0.129 4.616 4.740 0.008 0.000 0.248 283 N C -0.969 174.567 175.510 0.043 0.000 1.102 283 N CA 0.415 53.508 53.050 0.071 0.000 0.697 283 N CB -1.133 37.399 38.487 0.075 0.000 1.028 283 N HN 0.379 nan 8.380 nan 0.000 0.554 284 V N 1.187 121.110 119.914 0.016 0.000 2.409 284 V HA 0.273 4.398 4.120 0.008 0.000 0.290 284 V C 0.327 176.266 176.094 -0.259 0.000 1.017 284 V CA -0.421 61.791 62.300 -0.145 0.000 0.841 284 V CB 1.856 33.553 31.823 -0.210 0.000 1.003 284 V HN 0.078 nan 8.190 nan 0.000 0.426 285 T N 4.791 119.178 114.554 -0.279 0.000 2.723 285 T HA 0.298 4.653 4.350 0.008 0.000 0.297 285 T C -0.365 174.028 174.700 -0.512 0.000 0.925 285 T CA -0.064 61.809 62.100 -0.380 0.000 1.030 285 T CB 0.109 68.646 68.868 -0.551 0.000 0.905 285 T HN 0.539 nan 8.240 nan 0.000 0.502 286 W N 2.817 123.920 121.300 -0.328 0.000 2.251 286 W HA 0.583 5.248 4.660 0.007 0.000 0.329 286 W C -0.355 175.856 176.519 -0.514 0.000 1.234 286 W CA -0.820 56.377 57.345 -0.248 0.000 1.228 286 W CB 0.508 29.885 29.460 -0.138 0.000 1.135 286 W HN 0.497 nan 8.180 nan 0.000 0.576 287 F N 1.961 122.006 119.950 0.158 0.000 2.547 287 F HA 0.178 4.710 4.527 0.007 0.000 0.316 287 F C 0.314 176.176 175.800 0.104 0.000 1.121 287 F CA -1.013 57.023 58.000 0.061 0.000 0.911 287 F CB 1.270 40.259 39.000 -0.019 0.000 1.179 287 F HN 0.172 nan 8.300 nan 0.000 0.443 291 D N 2.431 122.860 120.400 0.048 0.000 2.198 291 D HA 0.407 5.052 4.640 0.008 0.000 0.245 291 D C 1.079 177.417 176.300 0.064 0.000 1.079 291 D CA -0.348 53.680 54.000 0.046 0.000 0.854 291 D CB 1.780 42.604 40.800 0.040 0.000 1.148 291 D HN 0.201 nan 8.370 nan 0.000 0.456 292 V N -0.647 119.305 119.914 0.064 0.000 3.513 292 V HA 0.066 4.190 4.120 0.008 0.000 0.311 292 V C 0.438 176.596 176.094 0.107 0.000 1.218 292 V CA 0.025 62.377 62.300 0.087 0.000 1.266 292 V CB -0.537 31.323 31.823 0.062 0.000 1.074 292 V HN 0.337 nan 8.190 nan 0.000 0.421 293 D N 0.236 120.689 120.400 0.088 0.000 2.713 293 D HA 0.130 4.775 4.640 0.008 0.000 0.229 293 D C 0.862 177.216 176.300 0.089 0.000 1.136 293 D CA -0.469 53.579 54.000 0.080 0.000 1.010 293 D CB -0.083 40.743 40.800 0.044 0.000 1.084 293 D HN 0.425 nan 8.370 nan 0.000 0.495 294 F N 1.640 121.589 119.950 -0.002 0.000 2.065 294 F HA -0.259 4.273 4.527 0.008 0.000 0.298 294 F C 1.661 177.451 175.800 -0.016 0.000 1.112 294 F CA 1.630 59.623 58.000 -0.012 0.000 1.212 294 F CB 0.211 39.200 39.000 -0.017 0.000 0.975 294 F HN 0.156 nan 8.300 nan 0.000 0.476 295 D N 0.073 120.556 120.400 0.137 0.000 2.172 295 D HA -0.240 4.405 4.640 0.008 0.000 0.196 295 D C 2.160 178.421 176.300 -0.065 0.000 0.999 295 D CA 1.546 55.571 54.000 0.041 0.000 0.856 295 D CB -0.397 40.446 40.800 0.072 0.000 0.934 295 D HN 0.348 nan 8.370 nan 0.000 0.453 296 K N 0.202 120.569 120.400 -0.054 0.000 2.098 296 K HA -0.069 4.256 4.320 0.008 0.000 0.203 296 K C 1.902 178.442 176.600 -0.100 0.000 1.051 296 K CA 0.586 56.841 56.287 -0.053 0.000 0.957 296 K CB 0.283 32.774 32.500 -0.014 0.000 0.738 296 K HN -0.174 nan 8.250 nan 0.000 0.447 297 K N 1.129 121.434 120.400 -0.160 0.000 2.001 297 K HA -0.070 4.255 4.320 0.008 0.000 0.208 297 K C 1.580 177.980 176.600 -0.333 0.000 1.048 297 K CA 0.416 56.582 56.287 -0.201 0.000 0.932 297 K CB -0.480 31.894 32.500 -0.209 0.000 0.715 297 K HN 0.205 nan 8.250 nan 0.000 0.437 301 I N 2.294 122.758 120.570 -0.177 0.000 2.315 301 I HA -0.190 3.985 4.170 0.008 0.000 0.248 301 I C 2.614 178.712 176.117 -0.031 0.000 1.117 301 I CA 1.462 62.545 61.300 -0.362 0.000 1.404 301 I CB -0.466 37.120 38.000 -0.690 0.000 1.071 301 I HN 0.314 nan 8.210 nan 0.000 0.419 302 H N 1.481 120.508 119.070 -0.071 0.000 2.357 302 H HA -0.178 4.383 4.556 0.008 0.000 0.301 302 H C 1.921 177.273 175.328 0.041 0.000 1.082 302 H CA 1.693 57.740 56.048 -0.002 0.000 1.342 302 H CB -0.213 29.536 29.762 -0.021 0.000 1.389 302 H HN 0.356 nan 8.280 nan 0.000 0.511 303 N N 0.126 118.912 118.700 0.142 0.000 2.084 303 N HA -0.191 4.554 4.740 0.008 0.000 0.190 303 N C 2.134 177.665 175.510 0.035 0.000 1.030 303 N CA 1.351 54.456 53.050 0.092 0.000 0.849 303 N CB -0.456 38.123 38.487 0.152 0.000 1.012 303 N HN 0.323 nan 8.380 nan 0.000 0.423 304 F N 1.713 121.670 119.950 0.012 0.000 2.102 304 F HA -0.068 4.463 4.527 0.007 0.000 0.298 304 F C 2.264 178.057 175.800 -0.011 0.000 1.105 304 F CA 1.163 59.191 58.000 0.046 0.000 1.239 304 F CB -0.283 38.828 39.000 0.187 0.000 0.991 304 F HN 0.003 nan 8.300 nan 0.000 0.474 305 I N 0.317 120.895 120.570 0.013 0.000 2.113 305 I HA -0.300 3.874 4.170 0.008 0.000 0.238 305 I C 2.768 178.732 176.117 -0.256 0.000 1.070 305 I CA 1.268 62.500 61.300 -0.113 0.000 1.332 305 I CB -1.040 36.966 38.000 0.010 0.000 1.044 305 I HN 0.250 nan 8.210 nan 0.000 0.402 306 A N 0.946 123.577 122.820 -0.316 0.000 1.917 306 A HA -0.179 4.146 4.320 0.008 0.000 0.219 306 A C 2.389 179.838 177.584 -0.226 0.000 1.182 306 A CA 2.150 54.001 52.037 -0.309 0.000 0.633 306 A CB -1.488 17.222 19.000 -0.483 0.000 0.819 306 A HN 0.503 nan 8.150 nan 0.000 0.448 307 G N -0.632 108.027 108.800 -0.235 0.000 2.414 307 G HA2 -0.255 3.710 3.960 0.008 0.000 0.215 307 G HA3 -0.255 3.710 3.960 0.008 0.000 0.215 307 G C 1.654 176.405 174.900 -0.248 0.000 1.188 307 G CA 1.150 46.129 45.100 -0.202 0.000 0.783 307 G HN 0.567 nan 8.290 nan 0.000 0.537 308 K N -0.071 120.085 120.400 -0.406 0.000 2.063 308 K HA 0.014 4.339 4.320 0.008 0.000 0.208 308 K C 2.562 179.023 176.600 -0.231 0.000 1.048 308 K CA 0.892 56.953 56.287 -0.378 0.000 0.928 308 K CB -0.270 31.873 32.500 -0.596 0.000 0.713 308 K HN 0.326 nan 8.250 nan 0.000 0.442 309 L N 0.543 121.637 121.223 -0.213 0.000 2.046 309 L HA -0.202 4.142 4.340 0.008 0.000 0.208 309 L C 2.546 179.345 176.870 -0.119 0.000 1.077 309 L CA 1.423 56.173 54.840 -0.149 0.000 0.747 309 L CB -0.367 41.606 42.059 -0.142 0.000 0.896 309 L HN 0.278 nan 8.230 nan 0.000 0.432 310 E N 0.648 120.778 120.200 -0.117 0.000 2.072 310 E HA -0.248 4.107 4.350 0.008 0.000 0.191 310 E C 1.969 178.525 176.600 -0.074 0.000 0.985 310 E CA 1.557 57.907 56.400 -0.084 0.000 0.801 310 E CB 0.009 29.667 29.700 -0.071 0.000 0.750 310 E HN 0.605 nan 8.360 nan 0.000 0.452 311 E N 0.084 120.232 120.200 -0.087 0.000 2.208 311 E HA -0.170 4.185 4.350 0.008 0.000 0.193 311 E C 1.844 178.408 176.600 -0.060 0.000 0.988 311 E CA 0.915 57.275 56.400 -0.066 0.000 0.828 311 E CB -0.125 29.531 29.700 -0.073 0.000 0.763 311 E HN 0.109 nan 8.360 nan 0.000 0.478 312 K N 0.718 121.072 120.400 -0.077 0.000 2.103 312 K HA -0.036 4.288 4.320 0.008 0.000 0.204 312 K C 2.401 178.960 176.600 -0.068 0.000 1.052 312 K CA 1.116 57.364 56.287 -0.066 0.000 0.945 312 K CB -0.115 32.341 32.500 -0.072 0.000 0.722 312 K HN 0.034 nan 8.250 nan 0.000 0.443 313 S N 1.191 116.841 115.700 -0.083 0.000 2.356 313 S HA -0.140 4.335 4.470 0.008 0.000 0.223 313 S C 1.786 176.336 174.600 -0.084 0.000 1.032 313 S CA 1.386 59.519 58.200 -0.111 0.000 1.005 313 S CB 0.025 63.156 63.200 -0.116 0.000 0.867 313 S HN 0.171 nan 8.310 nan 0.000 0.449 314 K N 0.254 120.634 120.400 -0.033 0.000 2.057 314 K HA -0.058 4.267 4.320 0.008 0.000 0.207 314 K C 2.083 178.702 176.600 0.033 0.000 1.049 314 K CA 1.370 57.670 56.287 0.022 0.000 0.931 314 K CB -0.400 32.108 32.500 0.013 0.000 0.714 314 K HN 0.294 nan 8.250 nan 0.000 0.440 315 L N 1.903 123.127 121.223 0.001 0.000 2.079 315 L HA -0.195 4.149 4.340 0.008 0.000 0.210 315 L C 2.375 179.252 176.870 0.011 0.000 1.081 315 L CA 1.767 56.609 54.840 0.003 0.000 0.752 315 L CB -0.335 41.717 42.059 -0.012 0.000 0.896 315 L HN 0.200 nan 8.230 nan 0.000 0.433 316 E N -0.914 119.282 120.200 -0.008 0.000 2.150 316 E HA -0.183 4.172 4.350 0.008 0.000 0.193 316 E C 0.590 177.222 176.600 0.054 0.000 0.985 316 E CA 0.732 57.125 56.400 -0.013 0.000 0.814 316 E CB -0.130 29.527 29.700 -0.073 0.000 0.752 316 E HN 0.686 nan 8.360 nan 0.000 0.466 317 H N 0.000 119.054 119.070 -0.026 0.000 2.539 317 H HA 0.000 4.561 4.556 0.008 0.000 0.296 317 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 317 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 317 H HN 0.000 nan 8.280 nan 0.000 0.496