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 1wde_1_A DATA FIRST_RESID 6 DATA SEQUENCE EAVTLLLVGW GYAPGXQTLE ALDAVRRADV VYVESYTXPG SSWLYKSVVE DATA SEQUENCE AAGEARVVEA SRRDLEERSR EIVSRALDAV VAVVTAGDPX VATTHSSLAA DATA SEQUENCE EALEAGVAVR YIPGVSGVQA ARGATXLSFY RFGGTVTLPG PWRGVTPISV DATA SEQUENCE ARRIYLNLcA GLHTTALLDV DERGVQLSPG QGVSLLLEAD REYAREAGAP DATA SEQUENCE ALLARLPSVL VEAGAGGGHR VLYWSSLERL STADVEGGVY SIVIPARLSG DATA SEQUENCE VEEWLLAAAS GQRRPLEYDR SVYETVEENc KKGVYXEPV 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.606 176.600 0.009 0.000 1.382 6 E CA 0.000 56.404 56.400 0.007 0.000 0.976 6 E CB 0.000 29.704 29.700 0.006 0.000 0.812 7 A N 0.816 123.642 122.820 0.010 0.000 2.583 7 A HA 0.102 4.423 4.320 0.002 0.000 0.231 7 A C 0.778 178.371 177.584 0.015 0.000 1.065 7 A CA 0.069 52.113 52.037 0.012 0.000 0.760 7 A CB 0.240 19.247 19.000 0.012 0.000 1.001 7 A HN 0.278 nan 8.150 nan 0.000 0.509 8 V N 2.481 122.405 119.914 0.017 0.000 2.611 8 V HA 0.076 4.197 4.120 0.002 0.000 0.296 8 V C 0.728 176.836 176.094 0.024 0.000 1.006 8 V CA 1.174 63.486 62.300 0.021 0.000 1.194 8 V CB -1.104 30.732 31.823 0.021 0.000 0.871 8 V HN 0.836 nan 8.190 nan 0.000 0.470 9 T N 6.585 121.155 114.554 0.027 0.000 2.881 9 T HA 0.575 4.925 4.350 0.002 0.000 0.290 9 T C -0.652 174.071 174.700 0.038 0.000 1.000 9 T CA -0.457 61.661 62.100 0.030 0.000 0.978 9 T CB 1.664 70.548 68.868 0.027 0.000 0.997 9 T HN 0.497 nan 8.240 nan 0.000 0.443 10 L N 4.517 125.765 121.223 0.041 0.000 2.307 10 L HA 0.663 5.004 4.340 0.002 0.000 0.284 10 L C -1.390 175.514 176.870 0.056 0.000 1.023 10 L CA -0.537 54.332 54.840 0.048 0.000 0.810 10 L CB 0.668 42.750 42.059 0.039 0.000 1.231 10 L HN 0.591 nan 8.230 nan 0.000 0.423 11 L N 6.717 127.976 121.223 0.060 0.000 2.316 11 L HA 0.426 4.767 4.340 0.002 0.000 0.280 11 L C -0.740 176.179 176.870 0.082 0.000 1.006 11 L CA -0.509 54.375 54.840 0.073 0.000 0.836 11 L CB 1.410 43.508 42.059 0.064 0.000 1.221 11 L HN 0.525 nan 8.230 nan 0.000 0.418 12 L N 5.018 126.311 121.223 0.116 0.000 2.270 12 L HA 0.394 4.735 4.340 0.002 0.000 0.286 12 L C -0.469 176.521 176.870 0.200 0.000 1.059 12 L CA -0.519 54.398 54.840 0.129 0.000 0.839 12 L CB 1.388 43.529 42.059 0.137 0.000 1.221 12 L HN 0.335 nan 8.230 nan 0.000 0.431 13 V N 2.377 122.390 119.914 0.166 0.000 2.370 13 V HA 0.449 4.570 4.120 0.002 0.000 0.283 13 V C 0.770 177.023 176.094 0.265 0.000 1.023 13 V CA -0.667 61.763 62.300 0.215 0.000 0.857 13 V CB 1.467 33.425 31.823 0.225 0.000 0.985 13 V HN 0.786 nan 8.190 nan 0.000 0.443 14 G N 2.982 111.948 108.800 0.277 0.000 2.339 14 G HA2 0.260 4.220 3.960 0.002 0.000 0.287 14 G HA3 0.260 4.220 3.960 0.002 0.000 0.287 14 G C 0.119 175.227 174.900 0.347 0.000 1.163 14 G CA -0.354 44.918 45.100 0.288 0.000 0.872 14 G HN 0.958 nan 8.290 nan 0.000 0.464 15 W N 2.926 124.291 121.300 0.109 0.000 3.278 15 W HA 0.322 4.983 4.660 0.001 0.000 0.308 15 W C 1.015 177.647 176.519 0.189 0.000 1.253 15 W CA 0.564 57.983 57.345 0.123 0.000 1.759 15 W CB 0.432 29.946 29.460 0.090 0.000 1.093 15 W HN 1.022 nan 8.180 nan 0.000 0.648 16 G N 1.107 110.072 108.800 0.276 0.000 2.746 16 G HA2 -0.369 3.592 3.960 0.002 0.000 0.685 16 G HA3 -0.369 3.592 3.960 0.002 0.000 0.685 16 G C -0.668 174.451 174.900 0.365 0.000 1.350 16 G CA -0.103 45.100 45.100 0.171 0.000 0.837 16 G HN 0.456 nan 8.290 nan 0.000 0.564 17 Y N -1.490 118.940 120.300 0.216 0.000 2.524 17 Y HA 0.752 5.303 4.550 0.001 0.000 0.266 17 Y C 0.855 176.742 175.900 -0.023 0.000 1.180 17 Y CA 0.208 58.483 58.100 0.291 0.000 1.244 17 Y CB -0.177 38.381 38.460 0.164 0.000 1.125 17 Y HN 1.635 nan 8.280 nan 0.000 0.524 18 A N 0.631 123.012 122.820 -0.731 0.000 2.612 18 A HA 0.615 4.936 4.320 0.002 0.000 0.293 18 A C -3.037 173.862 177.584 -1.142 0.000 1.075 18 A CA -1.812 49.447 52.037 -1.296 0.000 0.680 18 A CB 0.756 19.296 19.000 -0.767 0.000 1.279 18 A HN -0.042 nan 8.150 nan 0.000 0.411 19 P HA 0.422 nan 4.420 nan 0.000 0.266 19 P C 0.632 177.759 177.300 -0.289 0.000 1.195 19 P CA 1.833 64.715 63.100 -0.364 0.000 0.768 19 P CB 0.593 32.194 31.700 -0.165 0.000 0.838 23 T N -1.603 112.772 114.554 -0.297 0.000 2.874 23 T HA 0.525 4.875 4.350 0.002 0.000 0.281 23 T C 1.179 175.768 174.700 -0.184 0.000 0.994 23 T CA -0.734 61.252 62.100 -0.191 0.000 1.015 23 T CB 0.513 69.302 68.868 -0.132 0.000 1.028 23 T HN 0.556 nan 8.240 nan 0.000 0.523 24 L N 0.763 121.910 121.223 -0.126 0.000 2.012 24 L HA -0.117 4.224 4.340 0.002 0.000 0.210 24 L C 3.007 179.833 176.870 -0.072 0.000 1.073 24 L CA 2.035 56.818 54.840 -0.095 0.000 0.748 24 L CB -0.846 41.172 42.059 -0.069 0.000 0.891 24 L HN 0.894 nan 8.230 nan 0.000 0.431 25 E N 0.692 120.854 120.200 -0.064 0.000 2.150 25 E HA -0.178 4.173 4.350 0.002 0.000 0.193 25 E C 2.164 178.756 176.600 -0.014 0.000 0.985 25 E CA 1.067 57.445 56.400 -0.037 0.000 0.814 25 E CB -0.262 29.414 29.700 -0.041 0.000 0.752 25 E HN 0.434 nan 8.360 nan 0.000 0.466 26 A N 1.844 124.639 122.820 -0.041 0.000 1.873 26 A HA -0.053 4.268 4.320 0.002 0.000 0.215 26 A C 2.283 179.930 177.584 0.105 0.000 1.186 26 A CA 0.987 53.043 52.037 0.032 0.000 0.616 26 A CB -0.675 18.287 19.000 -0.063 0.000 0.823 26 A HN 0.229 nan 8.150 nan 0.000 0.442 27 L N -0.421 120.763 121.223 -0.065 0.000 1.989 27 L HA -0.234 4.107 4.340 0.002 0.000 0.211 27 L C 2.515 179.450 176.870 0.108 0.000 1.071 27 L CA 1.828 56.690 54.840 0.037 0.000 0.749 27 L CB -0.624 41.392 42.059 -0.071 0.000 0.890 27 L HN 0.417 nan 8.230 nan 0.000 0.431 28 D N 0.032 120.458 120.400 0.043 0.000 2.103 28 D HA -0.217 4.424 4.640 0.002 0.000 0.190 28 D C 2.140 178.474 176.300 0.057 0.000 0.997 28 D CA 1.709 55.732 54.000 0.038 0.000 0.833 28 D CB -0.001 40.806 40.800 0.011 0.000 0.961 28 D HN 0.257 nan 8.370 nan 0.000 0.447 29 A N 0.075 122.936 122.820 0.067 0.000 1.892 29 A HA -0.191 4.130 4.320 0.002 0.000 0.218 29 A C 2.670 180.300 177.584 0.077 0.000 1.188 29 A CA 2.133 54.212 52.037 0.070 0.000 0.631 29 A CB -1.022 18.027 19.000 0.082 0.000 0.822 29 A HN 0.247 nan 8.150 nan 0.000 0.447 30 V N -0.307 119.685 119.914 0.129 0.000 2.515 30 V HA -0.213 3.908 4.120 0.002 0.000 0.250 30 V C 2.604 178.720 176.094 0.036 0.000 1.058 30 V CA 2.093 64.440 62.300 0.080 0.000 1.064 30 V CB -0.766 31.127 31.823 0.117 0.000 0.675 30 V HN 0.528 nan 8.190 nan 0.000 0.461 31 R N -0.270 120.267 120.500 0.062 0.000 2.115 31 R HA 0.008 4.349 4.340 0.002 0.000 0.226 31 R C 2.310 178.616 176.300 0.009 0.000 1.100 31 R CA 0.885 57.003 56.100 0.030 0.000 0.980 31 R CB -0.184 30.140 30.300 0.040 0.000 0.875 31 R HN 0.434 nan 8.270 nan 0.000 0.445 32 R N 0.383 120.892 120.500 0.015 0.000 2.276 32 R HA 0.182 4.523 4.340 0.002 0.000 0.196 32 R C 0.603 176.902 176.300 -0.002 0.000 0.961 32 R CA 0.081 56.184 56.100 0.006 0.000 1.024 32 R CB 0.322 30.628 30.300 0.011 0.000 0.940 32 R HN 0.069 nan 8.270 nan 0.000 0.480 33 A N 1.015 123.832 122.820 -0.006 0.000 2.327 33 A HA 0.043 4.364 4.320 0.002 0.000 0.255 33 A C 0.262 177.824 177.584 -0.036 0.000 1.099 33 A CA -0.209 51.817 52.037 -0.018 0.000 0.801 33 A CB 0.387 19.372 19.000 -0.025 0.000 1.062 33 A HN 0.061 nan 8.150 nan 0.000 0.496 34 D N -1.064 119.311 120.400 -0.041 0.000 2.324 34 D HA 0.170 4.811 4.640 0.002 0.000 0.212 34 D C -0.034 176.212 176.300 -0.090 0.000 0.984 34 D CA 1.072 55.041 54.000 -0.052 0.000 0.885 34 D CB 0.420 41.199 40.800 -0.034 0.000 0.996 34 D HN 0.214 nan 8.370 nan 0.000 0.505 35 V N 0.943 120.786 119.914 -0.118 0.000 2.876 35 V HA 0.437 4.558 4.120 0.002 0.000 0.312 35 V C -0.379 175.555 176.094 -0.266 0.000 1.085 35 V CA -0.880 61.284 62.300 -0.228 0.000 0.945 35 V CB 3.053 34.709 31.823 -0.278 0.000 1.017 35 V HN -0.270 nan 8.190 nan 0.000 0.428 36 V N 3.689 123.384 119.914 -0.365 0.000 2.462 36 V HA 0.430 4.551 4.120 0.002 0.000 0.288 36 V C -1.275 174.613 176.094 -0.343 0.000 1.020 36 V CA -0.647 61.475 62.300 -0.297 0.000 0.857 36 V CB 1.133 32.809 31.823 -0.245 0.000 1.013 36 V HN 0.746 nan 8.190 nan 0.000 0.431 37 Y N 3.044 123.289 120.300 -0.093 0.000 2.310 37 Y HA 0.648 5.199 4.550 0.001 0.000 0.326 37 Y C 0.270 176.104 175.900 -0.111 0.000 1.151 37 Y CA -0.657 57.399 58.100 -0.074 0.000 1.195 37 Y CB 1.755 40.180 38.460 -0.059 0.000 1.210 37 Y HN 0.361 nan 8.280 nan 0.000 0.483 38 V N 3.074 123.032 119.914 0.073 0.000 2.483 38 V HA 0.377 4.498 4.120 0.002 0.000 0.297 38 V C -1.030 175.071 176.094 0.012 0.000 1.027 38 V CA -0.995 61.285 62.300 -0.033 0.000 0.855 38 V CB 1.647 33.420 31.823 -0.083 0.000 0.995 38 V HN 0.767 nan 8.190 nan 0.000 0.424 39 E N 2.715 122.883 120.200 -0.054 0.000 2.176 39 E HA 0.610 4.961 4.350 0.002 0.000 0.267 39 E C -0.059 176.450 176.600 -0.152 0.000 0.893 39 E CA -0.594 55.770 56.400 -0.061 0.000 0.761 39 E CB 1.801 31.417 29.700 -0.140 0.000 1.133 39 E HN 0.459 nan 8.360 nan 0.000 0.409 40 S N 1.844 117.498 115.700 -0.077 0.000 2.664 40 S HA 0.092 4.563 4.470 0.002 0.000 0.245 40 S C 0.277 174.871 174.600 -0.011 0.000 1.019 40 S CA -0.421 57.726 58.200 -0.088 0.000 0.996 40 S CB -0.879 62.270 63.200 -0.086 0.000 0.878 40 S HN 0.650 nan 8.310 nan 0.000 0.493 41 Y N 1.415 121.724 120.300 0.016 0.000 2.509 41 Y HA 0.317 4.868 4.550 0.002 0.000 0.270 41 Y C 0.939 176.860 175.900 0.035 0.000 1.103 41 Y CA 0.038 58.149 58.100 0.018 0.000 1.278 41 Y CB -1.198 37.270 38.460 0.013 0.000 1.087 41 Y HN 0.249 nan 8.280 nan 0.000 0.542 45 G N 1.190 110.063 108.800 0.122 0.000 2.225 45 G HA2 -0.215 3.746 3.960 0.002 0.000 0.267 45 G HA3 -0.215 3.746 3.960 0.002 0.000 0.267 45 G C 0.451 175.526 174.900 0.291 0.000 1.024 45 G CA 0.696 45.897 45.100 0.169 0.000 0.784 45 G HN 1.312 nan 8.290 nan 0.000 0.507 46 S N -1.115 114.700 115.700 0.191 0.000 2.602 46 S HA 0.481 4.952 4.470 0.002 0.000 0.246 46 S C 1.781 176.307 174.600 -0.123 0.000 1.009 46 S CA 0.795 59.038 58.200 0.072 0.000 1.052 46 S CB 0.671 63.857 63.200 -0.023 0.000 0.778 46 S HN 0.372 nan 8.310 nan 0.000 0.455 47 S N 1.921 117.660 115.700 0.065 0.000 2.399 47 S HA -0.062 4.409 4.470 0.002 0.000 0.231 47 S C 1.694 176.303 174.600 0.014 0.000 1.022 47 S CA 1.108 59.327 58.200 0.032 0.000 0.983 47 S CB -0.464 62.794 63.200 0.096 0.000 0.803 47 S HN 1.000 nan 8.310 nan 0.000 0.480 48 W N 1.899 123.245 121.300 0.077 0.000 2.465 48 W HA 0.013 4.674 4.660 0.001 0.000 0.268 48 W C 1.450 178.033 176.519 0.107 0.000 1.242 48 W CA 0.131 57.529 57.345 0.088 0.000 1.248 48 W CB -1.166 28.343 29.460 0.082 0.000 1.118 48 W HN 0.239 nan 8.180 nan 0.000 0.587 49 L N 1.465 121.992 121.223 -1.160 0.000 1.956 49 L HA -0.248 4.093 4.340 0.002 0.000 0.216 49 L C 2.784 179.379 176.870 -0.458 0.000 1.073 49 L CA 2.545 56.721 54.840 -1.107 0.000 0.762 49 L CB -1.831 39.688 42.059 -0.900 0.000 0.889 49 L HN 0.046 nan 8.230 nan 0.000 0.433 50 Y N 0.768 120.843 120.300 -0.375 0.000 2.030 50 Y HA -0.416 4.135 4.550 0.002 0.000 0.272 50 Y C 2.840 178.639 175.900 -0.170 0.000 1.185 50 Y CA 2.921 60.875 58.100 -0.244 0.000 1.120 50 Y CB -0.518 37.848 38.460 -0.157 0.000 0.955 50 Y HN 0.374 nan 8.280 nan 0.000 0.495 51 K N -0.676 119.746 120.400 0.037 0.000 2.044 51 K HA -0.249 4.072 4.320 0.002 0.000 0.210 51 K C 2.527 179.128 176.600 0.003 0.000 1.049 51 K CA 1.903 58.202 56.287 0.020 0.000 0.927 51 K CB -0.614 31.959 32.500 0.121 0.000 0.713 51 K HN 0.370 nan 8.250 nan 0.000 0.443 52 S N -0.107 115.640 115.700 0.079 0.000 2.368 52 S HA -0.093 4.378 4.470 0.002 0.000 0.225 52 S C 1.920 176.605 174.600 0.141 0.000 1.030 52 S CA 1.284 59.629 58.200 0.242 0.000 0.999 52 S CB -0.182 63.364 63.200 0.577 0.000 0.844 52 S HN 0.258 nan 8.310 nan 0.000 0.459 53 V N 1.357 121.136 119.914 -0.224 0.000 2.229 53 V HA -0.115 4.006 4.120 0.002 0.000 0.243 53 V C 2.505 178.432 176.094 -0.279 0.000 1.042 53 V CA 1.816 63.825 62.300 -0.485 0.000 1.000 53 V CB -0.933 30.445 31.823 -0.741 0.000 0.637 53 V HN 0.416 nan 8.190 nan 0.000 0.446 54 V N 0.094 119.796 119.914 -0.354 0.000 2.313 54 V HA -0.398 3.723 4.120 0.002 0.000 0.253 54 V C 2.503 178.515 176.094 -0.136 0.000 1.070 54 V CA 2.615 64.735 62.300 -0.300 0.000 1.057 54 V CB -0.642 30.953 31.823 -0.380 0.000 0.653 54 V HN 0.710 nan 8.190 nan 0.000 0.450 55 E N -0.404 119.759 120.200 -0.063 0.000 2.110 55 E HA -0.211 4.140 4.350 0.002 0.000 0.193 55 E C 2.178 178.803 176.600 0.041 0.000 0.988 55 E CA 1.355 57.763 56.400 0.012 0.000 0.804 55 E CB -0.200 29.541 29.700 0.069 0.000 0.745 55 E HN 0.623 nan 8.360 nan 0.000 0.458 56 A N 0.574 123.444 122.820 0.084 0.000 1.898 56 A HA 0.133 4.454 4.320 0.002 0.000 0.214 56 A C 2.233 179.850 177.584 0.055 0.000 1.183 56 A CA 1.283 53.402 52.037 0.136 0.000 0.622 56 A CB -0.355 18.866 19.000 0.369 0.000 0.824 56 A HN 0.372 nan 8.150 nan 0.000 0.444 57 A N -1.966 120.840 122.820 -0.023 0.000 1.903 57 A HA 0.425 4.746 4.320 0.002 0.000 0.213 57 A C 1.718 179.266 177.584 -0.060 0.000 1.185 57 A CA 1.677 53.679 52.037 -0.057 0.000 0.628 57 A CB -0.379 18.544 19.000 -0.127 0.000 0.830 57 A HN 1.702 nan 8.150 nan 0.000 0.446 58 G N -0.888 107.867 108.800 -0.075 0.000 2.240 58 G HA2 0.043 4.004 3.960 0.002 0.000 0.181 58 G HA3 0.043 4.004 3.960 0.002 0.000 0.181 58 G C 0.163 175.017 174.900 -0.076 0.000 1.028 58 G CA 0.680 45.743 45.100 -0.062 0.000 0.760 58 G HN 1.375 nan 8.290 nan 0.000 0.508 59 E N -2.121 118.011 120.200 -0.113 0.000 3.426 59 E HA -0.304 4.047 4.350 0.002 0.000 0.291 59 E C 1.107 177.652 176.600 -0.092 0.000 0.898 59 E CA 2.130 58.460 56.400 -0.117 0.000 0.970 59 E CB -1.618 28.038 29.700 -0.073 0.000 1.489 59 E HN 1.818 nan 8.360 nan 0.000 0.461 60 A N -0.075 122.691 122.820 -0.090 0.000 2.508 60 A HA 0.422 4.743 4.320 0.002 0.000 0.257 60 A C 1.624 179.153 177.584 -0.091 0.000 1.226 60 A CA 0.254 52.247 52.037 -0.073 0.000 0.947 60 A CB 0.406 19.373 19.000 -0.055 0.000 1.079 60 A HN 0.260 nan 8.150 nan 0.000 0.531 61 R N -1.474 118.950 120.500 -0.126 0.000 2.635 61 R HA 0.202 4.543 4.340 0.002 0.000 0.241 61 R C -0.334 175.841 176.300 -0.208 0.000 0.941 61 R CA 0.046 56.053 56.100 -0.156 0.000 1.014 61 R CB 0.573 30.785 30.300 -0.147 0.000 1.517 61 R HN 0.204 nan 8.270 nan 0.000 0.594 62 V N 2.570 122.350 119.914 -0.223 0.000 2.694 62 V HA 0.064 4.185 4.120 0.002 0.000 0.306 62 V C 0.116 176.121 176.094 -0.148 0.000 1.054 62 V CA 0.431 62.569 62.300 -0.270 0.000 1.161 62 V CB 1.271 32.821 31.823 -0.456 0.000 0.916 62 V HN -0.091 nan 8.190 nan 0.000 0.490 63 V N 3.871 123.738 119.914 -0.079 0.000 2.711 63 V HA 0.308 4.429 4.120 0.002 0.000 0.304 63 V C -0.172 176.040 176.094 0.197 0.000 1.097 63 V CA -0.891 61.449 62.300 0.067 0.000 0.906 63 V CB 1.917 33.710 31.823 -0.050 0.000 1.015 63 V HN 0.823 nan 8.190 nan 0.000 0.427 64 E N 2.875 123.214 120.200 0.233 0.000 2.376 64 E HA 0.459 4.810 4.350 0.002 0.000 0.266 64 E C 0.005 176.689 176.600 0.141 0.000 1.009 64 E CA 0.134 56.617 56.400 0.138 0.000 0.902 64 E CB 1.725 31.403 29.700 -0.036 0.000 0.972 64 E HN 0.843 nan 8.360 nan 0.000 0.439 65 A N 3.027 125.934 122.820 0.146 0.000 2.331 65 A HA 0.438 4.759 4.320 0.002 0.000 0.320 65 A C 0.132 177.812 177.584 0.159 0.000 1.138 65 A CA -0.620 51.495 52.037 0.131 0.000 0.790 65 A CB 1.070 20.136 19.000 0.111 0.000 1.206 65 A HN 0.580 nan 8.150 nan 0.000 0.470 66 S N 1.898 117.641 115.700 0.071 0.000 2.707 66 S HA 0.407 4.878 4.470 0.002 0.000 0.276 66 S C 1.197 175.698 174.600 -0.166 0.000 1.179 66 S CA -0.073 58.115 58.200 -0.021 0.000 0.992 66 S CB 1.044 64.191 63.200 -0.090 0.000 1.030 66 S HN 0.859 nan 8.310 nan 0.000 0.554 67 R N 0.641 120.725 120.500 -0.693 0.000 2.070 67 R HA -0.022 4.319 4.340 0.002 0.000 0.233 67 R C 2.414 178.550 176.300 -0.274 0.000 1.137 67 R CA 1.479 57.067 56.100 -0.853 0.000 0.945 67 R CB -0.399 29.276 30.300 -1.042 0.000 0.845 67 R HN 0.768 nan 8.270 nan 0.000 0.430 68 R N 0.338 120.709 120.500 -0.214 0.000 2.159 68 R HA -0.117 4.224 4.340 0.002 0.000 0.237 68 R C 1.765 178.016 176.300 -0.081 0.000 1.131 68 R CA 1.494 57.525 56.100 -0.115 0.000 0.982 68 R CB -0.207 30.035 30.300 -0.097 0.000 0.868 68 R HN 0.436 nan 8.270 nan 0.000 0.453 69 D N 0.662 121.012 120.400 -0.083 0.000 2.097 69 D HA -0.119 4.522 4.640 0.002 0.000 0.197 69 D C 1.926 178.183 176.300 -0.071 0.000 0.984 69 D CA 1.157 55.114 54.000 -0.072 0.000 0.826 69 D CB 0.037 40.795 40.800 -0.069 0.000 0.973 69 D HN 0.235 nan 8.370 nan 0.000 0.460 70 L N 0.547 121.754 121.223 -0.026 0.000 2.270 70 L HA 0.009 4.350 4.340 0.002 0.000 0.210 70 L C 2.141 179.027 176.870 0.027 0.000 1.104 70 L CA 0.688 55.530 54.840 0.002 0.000 0.804 70 L CB -0.120 42.005 42.059 0.110 0.000 0.937 70 L HN -0.056 nan 8.230 nan 0.000 0.450 71 E N -0.297 119.914 120.200 0.019 0.000 2.099 71 E HA -0.063 4.288 4.350 0.002 0.000 0.191 71 E C 1.889 178.483 176.600 -0.009 0.000 0.962 71 E CA 0.349 56.759 56.400 0.017 0.000 0.826 71 E CB 0.264 29.970 29.700 0.010 0.000 0.788 71 E HN 0.364 nan 8.360 nan 0.000 0.461 72 E N 1.075 121.259 120.200 -0.028 0.000 2.060 72 E HA -0.008 4.343 4.350 0.002 0.000 0.189 72 E C 1.310 177.891 176.600 -0.031 0.000 0.974 72 E CA 0.663 57.045 56.400 -0.029 0.000 0.808 72 E CB 0.002 29.680 29.700 -0.037 0.000 0.768 72 E HN 0.067 nan 8.360 nan 0.000 0.453 73 R N 1.685 122.160 120.500 -0.041 0.000 2.893 73 R HA 0.140 4.481 4.340 0.002 0.000 0.317 73 R C 1.545 177.808 176.300 -0.061 0.000 1.239 73 R CA 0.091 56.163 56.100 -0.047 0.000 1.128 73 R CB 0.040 30.309 30.300 -0.052 0.000 1.377 73 R HN 0.068 nan 8.270 nan 0.000 0.583 74 S N 0.348 116.019 115.700 -0.049 0.000 2.474 74 S HA -0.170 4.301 4.470 0.002 0.000 0.235 74 S C 1.653 176.221 174.600 -0.053 0.000 0.997 74 S CA 0.442 58.608 58.200 -0.056 0.000 0.949 74 S CB -0.041 63.144 63.200 -0.026 0.000 0.766 74 S HN 0.402 nan 8.310 nan 0.000 0.517 75 R N 1.098 121.574 120.500 -0.039 0.000 2.237 75 R HA 0.194 4.535 4.340 0.002 0.000 0.219 75 R C 2.043 178.323 176.300 -0.033 0.000 1.080 75 R CA 0.938 57.021 56.100 -0.029 0.000 0.995 75 R CB -0.288 30.001 30.300 -0.019 0.000 0.875 75 R HN 0.324 nan 8.270 nan 0.000 0.462 76 E N 1.004 121.174 120.200 -0.050 0.000 2.060 76 E HA -0.029 4.322 4.350 0.002 0.000 0.189 76 E C 1.894 178.457 176.600 -0.062 0.000 0.974 76 E CA 0.714 57.087 56.400 -0.046 0.000 0.808 76 E CB 0.039 29.707 29.700 -0.052 0.000 0.768 76 E HN 0.170 nan 8.360 nan 0.000 0.453 77 I N 0.915 121.402 120.570 -0.138 0.000 2.335 77 I HA -0.214 3.957 4.170 0.002 0.000 0.251 77 I C 1.921 178.005 176.117 -0.055 0.000 1.129 77 I CA 0.802 61.988 61.300 -0.189 0.000 1.402 77 I CB -0.512 37.303 38.000 -0.308 0.000 1.069 77 I HN -0.126 nan 8.210 nan 0.000 0.424 78 V N 0.641 120.530 119.914 -0.042 0.000 3.515 78 V HA -0.035 4.086 4.120 0.002 0.000 0.298 78 V C 1.285 177.382 176.094 0.006 0.000 1.206 78 V CA 0.295 62.588 62.300 -0.011 0.000 1.253 78 V CB -1.728 30.088 31.823 -0.012 0.000 1.035 78 V HN 0.447 nan 8.190 nan 0.000 0.428 79 S N 2.134 117.843 115.700 0.016 0.000 3.238 79 S HA -0.163 4.308 4.470 0.002 0.000 0.362 79 S C 0.963 175.578 174.600 0.025 0.000 0.778 79 S CA 0.110 58.328 58.200 0.030 0.000 2.155 79 S CB -0.555 62.684 63.200 0.064 0.000 1.157 79 S HN 0.502 nan 8.310 nan 0.000 0.668 80 R N 2.907 123.417 120.500 0.016 0.000 3.863 80 R HA 0.472 4.813 4.340 0.002 0.000 0.304 80 R C 0.809 177.116 176.300 0.012 0.000 1.485 80 R CA 0.403 56.511 56.100 0.014 0.000 1.355 80 R CB -0.367 29.939 30.300 0.010 0.000 1.457 80 R HN 0.654 nan 8.270 nan 0.000 0.669 81 A N -0.548 122.281 122.820 0.015 0.000 1.989 81 A HA 0.332 4.653 4.320 0.002 0.000 0.201 81 A C 0.935 178.527 177.584 0.013 0.000 1.720 81 A CA 0.094 52.139 52.037 0.013 0.000 0.956 81 A CB 0.131 19.140 19.000 0.015 0.000 1.094 81 A HN 0.278 nan 8.150 nan 0.000 0.561 82 L N -0.608 120.624 121.223 0.016 0.000 2.674 82 L HA 0.445 4.786 4.340 0.002 0.000 0.182 82 L C -0.951 175.927 176.870 0.013 0.000 1.867 82 L CA -0.319 54.529 54.840 0.013 0.000 2.994 82 L CB 0.451 42.517 42.059 0.012 0.000 2.945 82 L HN 0.287 nan 8.230 nan 0.000 0.729 83 D N -0.247 120.161 120.400 0.013 0.000 2.354 83 D HA 0.603 5.244 4.640 0.002 0.000 0.230 83 D C -1.224 175.083 176.300 0.012 0.000 1.361 83 D CA 0.037 54.045 54.000 0.013 0.000 0.992 83 D CB 1.843 42.649 40.800 0.010 0.000 1.409 83 D HN 0.605 nan 8.370 nan 0.000 0.573 84 A N 0.874 123.703 122.820 0.016 0.000 2.581 84 A HA 0.746 5.067 4.320 0.002 0.000 0.290 84 A C -1.438 176.157 177.584 0.018 0.000 1.119 84 A CA -0.724 51.321 52.037 0.013 0.000 0.670 84 A CB 1.223 20.229 19.000 0.010 0.000 1.280 84 A HN 0.256 nan 8.150 nan 0.000 0.425 85 V N 1.134 121.054 119.914 0.011 0.000 2.348 85 V HA 0.471 4.592 4.120 0.002 0.000 0.270 85 V C -0.405 175.697 176.094 0.013 0.000 1.037 85 V CA -0.377 61.932 62.300 0.014 0.000 0.872 85 V CB 0.683 32.511 31.823 0.008 0.000 1.002 85 V HN 0.580 nan 8.190 nan 0.000 0.464 86 V N 4.274 124.210 119.914 0.037 0.000 2.459 86 V HA 0.828 4.949 4.120 0.002 0.000 0.295 86 V C 0.377 176.511 176.094 0.066 0.000 1.029 86 V CA -0.432 61.904 62.300 0.060 0.000 0.874 86 V CB 1.807 33.717 31.823 0.145 0.000 0.985 86 V HN 0.946 nan 8.190 nan 0.000 0.438 87 A N 4.455 127.302 122.820 0.045 0.000 2.342 87 A HA 0.867 5.188 4.320 0.002 0.000 0.323 87 A C -0.932 176.695 177.584 0.071 0.000 1.125 87 A CA -0.557 51.504 52.037 0.040 0.000 0.785 87 A CB 1.673 20.670 19.000 -0.004 0.000 1.221 87 A HN 0.648 nan 8.150 nan 0.000 0.463 88 V N 3.187 123.129 119.914 0.047 0.000 2.378 88 V HA 0.402 4.523 4.120 0.002 0.000 0.288 88 V C -0.408 175.666 176.094 -0.033 0.000 1.016 88 V CA -0.451 61.854 62.300 0.008 0.000 0.840 88 V CB 1.419 33.194 31.823 -0.080 0.000 0.994 88 V HN 0.662 nan 8.190 nan 0.000 0.431 89 V N 4.112 123.981 119.914 -0.075 0.000 2.435 89 V HA 0.604 4.725 4.120 0.002 0.000 0.290 89 V C 0.266 176.313 176.094 -0.078 0.000 1.030 89 V CA -0.216 62.026 62.300 -0.096 0.000 0.881 89 V CB 1.911 33.550 31.823 -0.307 0.000 0.983 89 V HN 0.900 nan 8.190 nan 0.000 0.445 90 T N 3.302 117.875 114.554 0.031 0.000 2.863 90 T HA 0.690 5.041 4.350 0.002 0.000 0.285 90 T C 0.110 174.892 174.700 0.136 0.000 1.009 90 T CA -0.271 61.865 62.100 0.059 0.000 0.989 90 T CB 1.809 70.765 68.868 0.148 0.000 1.004 90 T HN 0.965 nan 8.240 nan 0.000 0.455 91 A N 1.787 124.670 122.820 0.105 0.000 2.407 91 A HA 0.704 5.025 4.320 0.002 0.000 0.248 91 A C 1.269 179.021 177.584 0.280 0.000 1.082 91 A CA 0.631 52.819 52.037 0.252 0.000 0.785 91 A CB -0.808 18.338 19.000 0.243 0.000 1.020 91 A HN 1.635 nan 8.150 nan 0.000 0.489 92 G N 0.592 109.609 108.800 0.362 0.000 2.514 92 G HA2 -0.179 3.782 3.960 0.002 0.000 0.265 92 G HA3 -0.179 3.782 3.960 0.002 0.000 0.265 92 G C -0.207 174.839 174.900 0.242 0.000 1.150 92 G CA 0.405 45.683 45.100 0.296 0.000 0.959 92 G HN 1.206 nan 8.290 nan 0.000 0.556 93 D N 1.694 122.211 120.400 0.195 0.000 2.505 93 D HA 0.545 5.186 4.640 0.002 0.000 0.249 93 D C -1.953 174.451 176.300 0.173 0.000 1.082 93 D CA -1.176 52.951 54.000 0.212 0.000 0.839 93 D CB 2.460 43.384 40.800 0.205 0.000 1.317 93 D HN 0.272 nan 8.370 nan 0.000 0.497 97 A N 2.942 125.736 122.820 -0.044 0.000 2.846 97 A HA 0.032 4.353 4.320 0.002 0.000 0.287 97 A C 0.445 177.975 177.584 -0.089 0.000 1.469 97 A CA 1.825 53.832 52.037 -0.050 0.000 0.757 97 A CB -1.722 17.261 19.000 -0.029 0.000 1.033 97 A HN 2.340 nan 8.150 nan 0.000 0.516 98 T N -4.297 110.171 114.554 -0.143 0.000 2.792 98 T HA 0.714 5.065 4.350 0.002 0.000 0.303 98 T C 0.321 174.882 174.700 -0.232 0.000 1.310 98 T CA 0.476 62.411 62.100 -0.275 0.000 1.007 98 T CB 1.415 69.939 68.868 -0.572 0.000 1.335 98 T HN 1.473 nan 8.240 nan 0.000 0.504 99 T N -1.290 113.122 114.554 -0.237 0.000 3.214 99 T HA 0.203 4.554 4.350 0.002 0.000 0.264 99 T C 0.789 175.490 174.700 0.002 0.000 1.012 99 T CA -0.254 61.796 62.100 -0.083 0.000 0.901 99 T CB -0.619 68.243 68.868 -0.011 0.000 1.070 99 T HN 0.695 nan 8.240 nan 0.000 0.561 100 H N 1.968 121.034 119.070 -0.008 0.000 2.543 100 H HA 0.004 4.561 4.556 0.001 0.000 0.286 100 H C 2.459 177.768 175.328 -0.032 0.000 1.037 100 H CA 0.932 56.970 56.048 -0.016 0.000 1.250 100 H CB -0.326 29.422 29.762 -0.024 0.000 1.373 100 H HN 0.657 nan 8.280 nan 0.000 0.580 101 S N -0.763 114.968 115.700 0.052 0.000 2.423 101 S HA -0.093 4.378 4.470 0.002 0.000 0.231 101 S C 2.263 176.874 174.600 0.018 0.000 1.014 101 S CA 0.926 59.128 58.200 0.003 0.000 0.965 101 S CB -0.114 63.066 63.200 -0.033 0.000 0.785 101 S HN 0.197 nan 8.310 nan 0.000 0.495 102 S N 1.703 117.423 115.700 0.033 0.000 2.383 102 S HA 0.147 4.618 4.470 0.002 0.000 0.227 102 S C 1.688 176.306 174.600 0.030 0.000 1.026 102 S CA 0.857 59.074 58.200 0.028 0.000 0.981 102 S CB -0.539 62.680 63.200 0.032 0.000 0.818 102 S HN 0.475 nan 8.310 nan 0.000 0.472 103 L N 1.168 122.419 121.223 0.046 0.000 2.017 103 L HA -0.168 4.173 4.340 0.002 0.000 0.208 103 L C 2.583 179.462 176.870 0.014 0.000 1.073 103 L CA 1.504 56.358 54.840 0.023 0.000 0.745 103 L CB -0.610 41.455 42.059 0.009 0.000 0.894 103 L HN 0.366 nan 8.230 nan 0.000 0.432 104 A N -0.448 122.384 122.820 0.021 0.000 1.933 104 A HA -0.185 4.136 4.320 0.002 0.000 0.218 104 A C 2.386 179.980 177.584 0.016 0.000 1.175 104 A CA 1.686 53.735 52.037 0.019 0.000 0.628 104 A CB -0.702 18.308 19.000 0.016 0.000 0.814 104 A HN 0.565 nan 8.150 nan 0.000 0.444 105 A N 0.821 123.649 122.820 0.013 0.000 1.873 105 A HA -0.156 4.165 4.320 0.002 0.000 0.215 105 A C 1.981 179.572 177.584 0.011 0.000 1.186 105 A CA 1.573 53.617 52.037 0.012 0.000 0.616 105 A CB -0.630 18.376 19.000 0.009 0.000 0.823 105 A HN 0.755 nan 8.150 nan 0.000 0.442 106 E N 0.141 120.347 120.200 0.009 0.000 2.106 106 E HA -0.052 4.299 4.350 0.002 0.000 0.192 106 E C 2.045 178.649 176.600 0.007 0.000 0.984 106 E CA 1.026 57.430 56.400 0.007 0.000 0.806 106 E CB -0.462 29.240 29.700 0.003 0.000 0.750 106 E HN 0.479 nan 8.360 nan 0.000 0.458 107 A N 2.240 125.065 122.820 0.008 0.000 1.858 107 A HA -0.125 4.196 4.320 0.002 0.000 0.216 107 A C 2.358 179.950 177.584 0.014 0.000 1.190 107 A CA 1.312 53.355 52.037 0.011 0.000 0.617 107 A CB -0.873 18.135 19.000 0.013 0.000 0.827 107 A HN 0.227 nan 8.150 nan 0.000 0.443 108 L N -0.510 120.723 121.223 0.017 0.000 2.013 108 L HA -0.255 4.085 4.340 0.002 0.000 0.212 108 L C 2.640 179.519 176.870 0.015 0.000 1.073 108 L CA 1.904 56.755 54.840 0.018 0.000 0.753 108 L CB -0.594 41.477 42.059 0.020 0.000 0.890 108 L HN 0.494 nan 8.230 nan 0.000 0.432 109 E N -0.257 119.950 120.200 0.012 0.000 2.204 109 E HA -0.133 4.218 4.350 0.002 0.000 0.194 109 E C 1.792 178.398 176.600 0.009 0.000 0.989 109 E CA 0.912 57.318 56.400 0.010 0.000 0.824 109 E CB -0.070 29.636 29.700 0.009 0.000 0.756 109 E HN 0.481 nan 8.360 nan 0.000 0.477 110 A N 0.208 123.034 122.820 0.009 0.000 2.327 110 A HA 0.332 4.653 4.320 0.002 0.000 0.228 110 A C 1.583 179.172 177.584 0.010 0.000 1.275 110 A CA 0.732 52.774 52.037 0.008 0.000 0.875 110 A CB -0.318 18.686 19.000 0.006 0.000 0.925 110 A HN 0.319 nan 8.150 nan 0.000 0.493 111 G N -1.452 107.354 108.800 0.011 0.000 2.284 111 G HA2 -0.259 3.702 3.960 0.002 0.000 0.247 111 G HA3 -0.259 3.702 3.960 0.002 0.000 0.247 111 G C 0.376 175.285 174.900 0.015 0.000 1.012 111 G CA 0.127 45.235 45.100 0.013 0.000 0.618 111 G HN 0.836 nan 8.290 nan 0.000 0.521 112 V N 2.056 121.980 119.914 0.016 0.000 2.655 112 V HA 0.489 4.610 4.120 0.002 0.000 0.300 112 V C 1.181 177.289 176.094 0.023 0.000 1.044 112 V CA 0.174 62.486 62.300 0.019 0.000 1.095 112 V CB 1.141 32.976 31.823 0.020 0.000 0.952 112 V HN 1.232 nan 8.190 nan 0.000 0.485 113 A N 5.309 128.144 122.820 0.025 0.000 2.401 113 A HA 0.598 4.919 4.320 0.002 0.000 0.259 113 A C -0.371 177.235 177.584 0.036 0.000 1.103 113 A CA -0.279 51.775 52.037 0.029 0.000 0.789 113 A CB 0.464 19.480 19.000 0.027 0.000 1.035 113 A HN 0.691 nan 8.150 nan 0.000 0.491 114 V N 4.553 124.493 119.914 0.043 0.000 2.448 114 V HA 0.488 4.609 4.120 0.002 0.000 0.295 114 V C -0.314 175.825 176.094 0.075 0.000 1.025 114 V CA -0.799 61.534 62.300 0.056 0.000 0.859 114 V CB 1.536 33.392 31.823 0.055 0.000 0.988 114 V HN 0.914 nan 8.190 nan 0.000 0.431 115 R N 3.490 124.042 120.500 0.086 0.000 2.437 115 R HA 0.395 4.736 4.340 0.002 0.000 0.310 115 R C -1.266 175.133 176.300 0.164 0.000 0.955 115 R CA -0.720 55.440 56.100 0.099 0.000 0.851 115 R CB 2.024 32.363 30.300 0.065 0.000 1.161 115 R HN 0.734 nan 8.270 nan 0.000 0.446 116 Y N 4.583 124.906 120.300 0.038 0.000 2.385 116 Y HA 0.326 4.877 4.550 0.001 0.000 0.341 116 Y C -0.751 175.178 175.900 0.047 0.000 0.965 116 Y CA -1.450 56.678 58.100 0.046 0.000 1.180 116 Y CB 0.723 39.209 38.460 0.045 0.000 1.139 116 Y HN 0.382 nan 8.280 nan 0.000 0.502 117 I N 9.892 130.467 120.570 0.009 0.000 2.307 117 I HA 0.289 4.460 4.170 0.002 0.000 0.289 117 I C -2.340 173.655 176.117 -0.203 0.000 1.021 117 I CA -2.873 58.340 61.300 -0.146 0.000 1.224 117 I CB 0.866 38.874 38.000 0.014 0.000 1.376 117 I HN 0.477 nan 8.210 nan 0.000 0.470 118 P HA 0.281 nan 4.420 nan 0.000 0.272 118 P C -0.020 177.277 177.300 -0.004 0.000 1.223 118 P CA -0.051 62.921 63.100 -0.214 0.000 0.784 118 P CB 1.347 32.865 31.700 -0.304 0.000 0.923 119 G N 0.248 109.111 108.800 0.104 0.000 2.574 119 G HA2 0.462 4.423 3.960 0.002 0.000 0.299 119 G HA3 0.462 4.423 3.960 0.002 0.000 0.299 119 G C -1.123 173.843 174.900 0.111 0.000 1.298 119 G CA -0.673 44.486 45.100 0.099 0.000 0.952 119 G HN 0.305 nan 8.290 nan 0.000 0.477 120 V N 1.624 121.595 119.914 0.095 0.000 2.479 120 V HA 0.347 4.468 4.120 0.002 0.000 0.281 120 V C 0.978 177.222 176.094 0.250 0.000 1.031 120 V CA -0.168 62.214 62.300 0.136 0.000 1.038 120 V CB 0.598 32.489 31.823 0.115 0.000 0.981 120 V HN 0.897 nan 8.190 nan 0.000 0.478 121 S N 3.897 119.709 115.700 0.188 0.000 2.616 121 S HA 0.466 4.937 4.470 0.002 0.000 0.277 121 S C 1.350 175.976 174.600 0.043 0.000 1.234 121 S CA -0.052 58.248 58.200 0.166 0.000 1.028 121 S CB 1.686 64.938 63.200 0.087 0.000 0.988 121 S HN 0.880 nan 8.310 nan 0.000 0.522 122 G N 1.100 109.807 108.800 -0.155 0.000 2.448 122 G HA2 -0.100 3.861 3.960 0.002 0.000 0.219 122 G HA3 -0.100 3.861 3.960 0.002 0.000 0.219 122 G C 1.099 175.804 174.900 -0.325 0.000 1.127 122 G CA 0.770 45.491 45.100 -0.632 0.000 0.766 122 G HN 0.643 nan 8.290 nan 0.000 0.552 123 V N 0.656 120.472 119.914 -0.163 0.000 2.295 123 V HA -0.262 3.859 4.120 0.002 0.000 0.246 123 V C 2.789 178.793 176.094 -0.151 0.000 1.049 123 V CA 2.302 64.526 62.300 -0.126 0.000 1.024 123 V CB -0.499 31.280 31.823 -0.073 0.000 0.648 123 V HN 0.551 nan 8.190 nan 0.000 0.447 124 Q N 0.293 120.025 119.800 -0.114 0.000 2.084 124 Q HA -0.211 4.129 4.340 0.002 0.000 0.202 124 Q C 2.223 178.134 176.000 -0.149 0.000 0.978 124 Q CA 2.147 57.881 55.803 -0.115 0.000 0.844 124 Q CB -0.279 28.433 28.738 -0.043 0.000 0.898 124 Q HN 0.588 nan 8.270 nan 0.000 0.426 125 A N 0.942 123.678 122.820 -0.139 0.000 1.933 125 A HA -0.071 4.250 4.320 0.002 0.000 0.218 125 A C 2.302 179.707 177.584 -0.297 0.000 1.175 125 A CA 1.688 53.611 52.037 -0.189 0.000 0.628 125 A CB -0.867 18.083 19.000 -0.083 0.000 0.814 125 A HN 0.582 nan 8.150 nan 0.000 0.444 126 A N -0.080 122.588 122.820 -0.252 0.000 1.855 126 A HA -0.152 4.169 4.320 0.002 0.000 0.215 126 A C 2.235 179.725 177.584 -0.157 0.000 1.191 126 A CA 1.523 53.448 52.037 -0.186 0.000 0.613 126 A CB -0.502 18.420 19.000 -0.130 0.000 0.829 126 A HN 0.532 nan 8.150 nan 0.000 0.442 127 R N -0.868 119.500 120.500 -0.219 0.000 2.091 127 R HA -0.135 4.206 4.340 0.002 0.000 0.238 127 R C 2.365 178.548 176.300 -0.194 0.000 1.136 127 R CA 1.296 57.197 56.100 -0.332 0.000 0.959 127 R CB -0.719 29.093 30.300 -0.813 0.000 0.856 127 R HN 0.547 nan 8.270 nan 0.000 0.437 128 G N 0.548 109.233 108.800 -0.192 0.000 2.422 128 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 128 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 128 G C 1.519 176.358 174.900 -0.102 0.000 1.146 128 G CA 0.747 45.773 45.100 -0.123 0.000 0.769 128 G HN 0.425 nan 8.290 nan 0.000 0.547 129 A N 0.445 123.160 122.820 -0.174 0.000 2.019 129 A HA 0.137 4.458 4.320 0.002 0.000 0.219 129 A C 2.015 179.590 177.584 -0.015 0.000 1.164 129 A CA 1.870 53.832 52.037 -0.125 0.000 0.644 129 A CB -0.986 17.898 19.000 -0.193 0.000 0.805 129 A HN 0.582 nan 8.150 nan 0.000 0.449 133 S N 0.285 116.160 115.700 0.291 0.000 2.515 133 S HA 0.066 4.537 4.470 0.002 0.000 0.285 133 S C 0.823 175.662 174.600 0.397 0.000 1.265 133 S CA 0.028 58.421 58.200 0.323 0.000 1.079 133 S CB 0.038 63.408 63.200 0.283 0.000 0.877 133 S HN 0.518 nan 8.310 nan 0.000 0.493 134 F N 6.543 126.607 119.950 0.189 0.000 2.120 134 F HA -0.180 4.348 4.527 0.001 0.000 0.300 134 F C 1.135 176.995 175.800 0.099 0.000 1.095 134 F CA 1.694 59.764 58.000 0.117 0.000 1.249 134 F CB -0.415 38.428 39.000 -0.261 0.000 0.995 134 F HN 0.823 nan 8.300 nan 0.000 0.480 135 Y N 0.268 120.598 120.300 0.051 0.000 2.403 135 Y HA -0.089 4.462 4.550 0.001 0.000 0.291 135 Y C 2.233 178.034 175.900 -0.165 0.000 1.143 135 Y CA 1.251 59.292 58.100 -0.099 0.000 1.257 135 Y CB -0.639 37.849 38.460 0.046 0.000 0.984 135 Y HN 0.032 nan 8.280 nan 0.000 0.550 136 R N -0.966 119.509 120.500 -0.040 0.000 2.317 136 R HA 0.093 4.434 4.340 0.002 0.000 0.208 136 R C -0.470 175.573 176.300 -0.428 0.000 0.914 136 R CA -0.197 55.719 56.100 -0.307 0.000 1.060 136 R CB -0.090 29.862 30.300 -0.580 0.000 1.015 136 R HN 0.127 nan 8.270 nan 0.000 0.498 137 F N 0.507 120.346 119.950 -0.186 0.000 2.484 137 F HA 0.179 4.707 4.527 0.001 0.000 0.360 137 F C 1.498 177.211 175.800 -0.144 0.000 1.101 137 F CA 0.228 58.161 58.000 -0.112 0.000 1.251 137 F CB 0.903 39.824 39.000 -0.131 0.000 1.132 137 F HN -0.028 nan 8.300 nan 0.000 0.570 138 G N 1.587 110.408 108.800 0.035 0.000 3.099 138 G HA2 0.505 4.466 3.960 0.002 0.000 0.151 138 G HA3 0.505 4.466 3.960 0.002 0.000 0.151 138 G C 0.136 175.056 174.900 0.033 0.000 1.265 138 G CA -0.374 44.727 45.100 0.001 0.000 0.981 138 G HN 0.884 nan 8.290 nan 0.000 0.601 139 G N -1.018 107.787 108.800 0.008 0.000 2.630 139 G HA2 0.426 4.387 3.960 0.002 0.000 0.236 139 G HA3 0.426 4.387 3.960 0.002 0.000 0.236 139 G C -0.383 174.527 174.900 0.017 0.000 1.248 139 G CA 0.317 45.421 45.100 0.006 0.000 0.844 139 G HN 0.493 nan 8.290 nan 0.000 0.588 140 T N 0.150 114.708 114.554 0.008 0.000 2.829 140 T HA 0.553 4.904 4.350 0.002 0.000 0.280 140 T C 0.212 174.904 174.700 -0.015 0.000 0.999 140 T CA -0.326 61.778 62.100 0.006 0.000 0.983 140 T CB 1.548 70.420 68.868 0.007 0.000 0.968 140 T HN 0.893 nan 8.240 nan 0.000 0.446 141 V N 0.500 120.400 119.914 -0.024 0.000 3.126 141 V HA 0.913 5.033 4.120 0.002 0.000 0.314 141 V C -0.499 175.572 176.094 -0.038 0.000 1.138 141 V CA -0.815 61.461 62.300 -0.039 0.000 1.034 141 V CB 2.112 33.900 31.823 -0.060 0.000 1.075 141 V HN 0.785 nan 8.190 nan 0.000 0.442 142 T N 3.311 117.838 114.554 -0.044 0.000 2.812 142 T HA 0.608 4.959 4.350 0.002 0.000 0.282 142 T C -0.403 174.257 174.700 -0.066 0.000 0.990 142 T CA -0.323 61.752 62.100 -0.042 0.000 0.960 142 T CB 1.115 69.966 68.868 -0.029 0.000 0.948 142 T HN 0.672 nan 8.240 nan 0.000 0.438 143 L N 6.134 127.314 121.223 -0.073 0.000 2.283 143 L HA 0.339 4.680 4.340 0.002 0.000 0.287 143 L C -1.823 174.962 176.870 -0.141 0.000 1.073 143 L CA -2.015 52.763 54.840 -0.104 0.000 0.822 143 L CB 0.378 42.376 42.059 -0.101 0.000 1.186 143 L HN 0.318 nan 8.230 nan 0.000 0.436 144 P HA 0.077 nan 4.420 nan 0.000 0.271 144 P C 0.057 177.078 177.300 -0.466 0.000 1.218 144 P CA -0.123 62.801 63.100 -0.293 0.000 0.780 144 P CB 1.125 32.676 31.700 -0.248 0.000 0.901 145 G N 2.359 110.616 108.800 -0.904 0.000 2.562 145 G HA2 0.287 4.248 3.960 0.002 0.000 0.275 145 G HA3 0.287 4.248 3.960 0.002 0.000 0.275 145 G C -1.455 172.865 174.900 -0.967 0.000 1.196 145 G CA -1.341 42.971 45.100 -1.313 0.000 0.908 145 G HN 0.352 nan 8.290 nan 0.000 0.524 146 P HA -0.063 nan 4.420 nan 0.000 0.230 146 P C 0.970 178.206 177.300 -0.106 0.000 1.158 146 P CA 0.815 63.786 63.100 -0.216 0.000 0.769 146 P CB -0.001 31.671 31.700 -0.046 0.000 0.807 147 W N 0.493 121.789 121.300 -0.007 0.000 3.077 147 W HA 0.208 4.869 4.660 0.001 0.000 0.245 147 W C 1.521 178.035 176.519 -0.008 0.000 1.316 147 W CA -0.239 57.102 57.345 -0.006 0.000 1.537 147 W CB -1.067 28.390 29.460 -0.006 0.000 1.131 147 W HN -0.218 nan 8.180 nan 0.000 0.695 148 R N 1.034 121.390 120.500 -0.240 0.000 2.254 148 R HA 0.186 4.527 4.340 0.002 0.000 0.195 148 R C 1.663 177.925 176.300 -0.064 0.000 0.957 148 R CA 0.733 56.756 56.100 -0.129 0.000 1.024 148 R CB -0.539 29.613 30.300 -0.247 0.000 0.952 148 R HN 0.329 nan 8.270 nan 0.000 0.484 149 G N 1.735 110.494 108.800 -0.069 0.000 2.249 149 G HA2 -0.245 3.715 3.960 0.002 0.000 0.273 149 G HA3 -0.245 3.715 3.960 0.002 0.000 0.273 149 G C -0.148 174.723 174.900 -0.049 0.000 1.036 149 G CA 0.369 45.446 45.100 -0.037 0.000 0.824 149 G HN 0.172 nan 8.290 nan 0.000 0.504 150 V N -0.214 119.651 119.914 -0.081 0.000 2.638 150 V HA 0.575 4.695 4.120 0.002 0.000 0.306 150 V C 0.356 176.403 176.094 -0.078 0.000 1.052 150 V CA -0.536 61.722 62.300 -0.070 0.000 0.885 150 V CB 2.161 33.941 31.823 -0.071 0.000 0.999 150 V HN 0.270 nan 8.190 nan 0.000 0.424 151 T N 7.135 121.657 114.554 -0.053 0.000 2.729 151 T HA 0.260 4.611 4.350 0.002 0.000 0.296 151 T C -2.092 172.579 174.700 -0.047 0.000 0.928 151 T CA -0.827 61.245 62.100 -0.047 0.000 1.045 151 T CB 1.034 69.889 68.868 -0.021 0.000 0.902 151 T HN 0.543 nan 8.240 nan 0.000 0.500 152 P HA 0.165 nan 4.420 nan 0.000 0.238 152 P C 0.726 177.984 177.300 -0.069 0.000 1.729 152 P CA 0.086 63.143 63.100 -0.072 0.000 1.055 152 P CB -0.324 31.322 31.700 -0.090 0.000 1.980 153 I N 0.962 121.501 120.570 -0.052 0.000 2.286 153 I HA -0.223 3.947 4.170 0.002 0.000 0.245 153 I C 2.516 178.518 176.117 -0.192 0.000 1.104 153 I CA 1.737 62.998 61.300 -0.064 0.000 1.397 153 I CB -0.552 37.459 38.000 0.019 0.000 1.072 153 I HN 0.216 nan 8.210 nan 0.000 0.417 154 S N 0.376 115.994 115.700 -0.136 0.000 2.423 154 S HA -0.099 4.372 4.470 0.002 0.000 0.231 154 S C 1.974 176.473 174.600 -0.167 0.000 1.014 154 S CA 0.847 58.953 58.200 -0.155 0.000 0.965 154 S CB -0.817 62.332 63.200 -0.086 0.000 0.785 154 S HN 0.233 nan 8.310 nan 0.000 0.495 155 V N 2.312 122.143 119.914 -0.138 0.000 2.358 155 V HA -0.085 4.036 4.120 0.002 0.000 0.246 155 V C 3.130 179.131 176.094 -0.155 0.000 1.047 155 V CA 1.595 63.819 62.300 -0.126 0.000 1.035 155 V CB -1.413 30.347 31.823 -0.105 0.000 0.658 155 V HN 0.669 nan 8.190 nan 0.000 0.452 156 A N 0.215 122.930 122.820 -0.175 0.000 1.877 156 A HA -0.280 4.041 4.320 0.002 0.000 0.216 156 A C 2.374 179.855 177.584 -0.172 0.000 1.186 156 A CA 2.176 54.118 52.037 -0.158 0.000 0.620 156 A CB -0.617 18.363 19.000 -0.034 0.000 0.822 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 R N -0.352 119.906 120.500 -0.402 0.000 2.103 157 R HA -0.159 4.182 4.340 0.002 0.000 0.242 157 R C 2.309 178.557 176.300 -0.087 0.000 1.142 157 R CA 1.759 57.672 56.100 -0.313 0.000 0.960 157 R CB -0.284 29.719 30.300 -0.494 0.000 0.858 157 R HN 0.517 nan 8.270 nan 0.000 0.439 158 R N 0.061 120.492 120.500 -0.116 0.000 2.120 158 R HA -0.083 4.258 4.340 0.002 0.000 0.234 158 R C 2.292 178.540 176.300 -0.087 0.000 1.123 158 R CA 1.501 57.556 56.100 -0.074 0.000 0.975 158 R CB -0.271 29.987 30.300 -0.071 0.000 0.866 158 R HN 0.364 nan 8.270 nan 0.000 0.446 159 I N -0.517 119.965 120.570 -0.147 0.000 2.252 159 I HA -0.277 3.894 4.170 0.002 0.000 0.245 159 I C 1.724 177.696 176.117 -0.242 0.000 1.102 159 I CA 1.430 62.603 61.300 -0.211 0.000 1.385 159 I CB -0.328 37.483 38.000 -0.315 0.000 1.064 159 I HN 0.115 nan 8.210 nan 0.000 0.414 160 Y N 0.713 120.870 120.300 -0.238 0.000 2.274 160 Y HA -0.190 4.361 4.550 0.002 0.000 0.290 160 Y C 2.439 178.191 175.900 -0.248 0.000 1.145 160 Y CA 0.969 58.827 58.100 -0.403 0.000 1.203 160 Y CB -0.279 37.646 38.460 -0.893 0.000 0.984 160 Y HN 0.095 nan 8.280 nan 0.000 0.533 161 L N -0.352 120.878 121.223 0.012 0.000 2.083 161 L HA -0.254 4.087 4.340 0.002 0.000 0.209 161 L C 2.023 178.899 176.870 0.009 0.000 1.083 161 L CA 1.018 55.880 54.840 0.037 0.000 0.752 161 L CB -0.476 41.603 42.059 0.034 0.000 0.899 161 L HN 0.290 nan 8.230 nan 0.000 0.433 162 N N 0.198 118.884 118.700 -0.024 0.000 2.106 162 N HA -0.128 4.613 4.740 0.002 0.000 0.188 162 N C 1.969 177.463 175.510 -0.027 0.000 1.029 162 N CA 1.179 54.208 53.050 -0.034 0.000 0.848 162 N CB -0.342 38.116 38.487 -0.048 0.000 1.007 162 N HN 0.236 nan 8.380 nan 0.000 0.423 163 L N 0.339 121.548 121.223 -0.023 0.000 2.013 163 L HA -0.220 4.121 4.340 0.002 0.000 0.212 163 L C 2.343 179.245 176.870 0.052 0.000 1.073 163 L CA 1.019 55.873 54.840 0.023 0.000 0.753 163 L CB -0.573 41.502 42.059 0.027 0.000 0.890 163 L HN 0.219 nan 8.230 nan 0.000 0.432 164 c N -0.318 118.322 118.600 0.067 0.000 2.419 164 c HA -0.040 4.531 4.570 0.002 0.000 0.283 164 c C 2.726 176.847 174.090 0.052 0.000 1.373 164 c CA 0.625 57.012 56.329 0.096 0.000 1.781 164 c CB -1.248 41.348 42.510 0.144 0.000 1.886 164 c HN 0.582 nan 8.230 nan 0.000 0.520 165 A N -0.513 122.319 122.820 0.020 0.000 2.308 165 A HA 0.470 4.791 4.320 0.002 0.000 0.217 165 A C 1.684 179.245 177.584 -0.038 0.000 1.216 165 A CA 0.995 53.029 52.037 -0.005 0.000 0.864 165 A CB -0.547 18.445 19.000 -0.013 0.000 0.902 165 A HN 1.156 nan 8.150 nan 0.000 0.499 166 G N -0.631 108.142 108.800 -0.044 0.000 2.160 166 G HA2 -0.195 3.766 3.960 0.002 0.000 0.244 166 G HA3 -0.195 3.766 3.960 0.002 0.000 0.244 166 G C -0.119 174.666 174.900 -0.192 0.000 1.022 166 G CA 0.433 45.477 45.100 -0.094 0.000 0.741 166 G HN 0.470 nan 8.290 nan 0.000 0.508 167 L N 0.590 121.711 121.223 -0.171 0.000 2.334 167 L HA 0.561 4.902 4.340 0.002 0.000 0.273 167 L C 0.402 177.143 176.870 -0.214 0.000 1.013 167 L CA -1.462 53.224 54.840 -0.256 0.000 0.816 167 L CB 1.238 43.210 42.059 -0.145 0.000 1.278 167 L HN 0.102 nan 8.230 nan 0.000 0.431 168 H N 0.776 119.689 119.070 -0.261 0.000 2.610 168 H HA 0.223 4.780 4.556 0.002 0.000 0.336 168 H C -0.360 174.871 175.328 -0.163 0.000 1.087 168 H CA -0.329 55.534 56.048 -0.308 0.000 1.405 168 H CB 0.975 30.319 29.762 -0.698 0.000 1.460 168 H HN 0.455 nan 8.280 nan 0.000 0.538 169 T N 2.922 117.498 114.554 0.036 0.000 2.845 169 T HA 0.232 4.583 4.350 0.002 0.000 0.288 169 T C 0.402 175.157 174.700 0.093 0.000 0.980 169 T CA -0.449 61.673 62.100 0.037 0.000 1.071 169 T CB 0.653 69.503 68.868 -0.030 0.000 0.941 169 T HN 0.455 nan 8.240 nan 0.000 0.487 170 T N 2.940 117.563 114.554 0.116 0.000 2.771 170 T HA 0.616 4.967 4.350 0.002 0.000 0.281 170 T C -0.247 174.473 174.700 0.033 0.000 0.982 170 T CA -0.594 61.573 62.100 0.112 0.000 0.978 170 T CB 0.950 69.886 68.868 0.115 0.000 0.930 170 T HN 0.687 nan 8.240 nan 0.000 0.447 171 A N 4.626 127.453 122.820 0.010 0.000 2.291 171 A HA 0.720 5.041 4.320 0.002 0.000 0.311 171 A C -0.233 177.342 177.584 -0.014 0.000 1.224 171 A CA -0.705 51.320 52.037 -0.020 0.000 0.821 171 A CB 0.401 19.371 19.000 -0.049 0.000 1.172 171 A HN 0.835 nan 8.150 nan 0.000 0.494 172 L N 2.187 123.402 121.223 -0.013 0.000 2.421 172 L HA 0.489 4.830 4.340 0.002 0.000 0.263 172 L C -0.390 176.477 176.870 -0.004 0.000 1.122 172 L CA -0.559 54.280 54.840 -0.002 0.000 0.804 172 L CB 1.049 43.108 42.059 -0.000 0.000 1.150 172 L HN 0.560 nan 8.230 nan 0.000 0.457 173 L N 1.066 122.301 121.223 0.020 0.000 2.307 173 L HA 0.324 4.665 4.340 0.002 0.000 0.284 173 L C 0.025 176.930 176.870 0.059 0.000 1.023 173 L CA -0.701 54.154 54.840 0.026 0.000 0.810 173 L CB 1.519 43.611 42.059 0.056 0.000 1.231 173 L HN 0.526 nan 8.230 nan 0.000 0.423 174 D N 1.768 122.195 120.400 0.045 0.000 2.364 174 D HA 0.237 4.878 4.640 0.002 0.000 0.236 174 D C -0.758 175.708 176.300 0.277 0.000 1.221 174 D CA 0.178 54.251 54.000 0.121 0.000 0.891 174 D CB 1.170 41.960 40.800 -0.017 0.000 1.190 174 D HN 0.218 nan 8.370 nan 0.000 0.449 175 V N -0.582 119.559 119.914 0.377 0.000 2.686 175 V HA 0.496 4.617 4.120 0.002 0.000 0.306 175 V C -0.406 175.854 176.094 0.277 0.000 1.065 175 V CA -1.015 61.465 62.300 0.300 0.000 0.894 175 V CB 1.689 33.613 31.823 0.168 0.000 1.004 175 V HN 0.597 nan 8.190 nan 0.000 0.424 176 D N 2.357 122.688 120.400 -0.114 0.000 2.469 176 D HA 0.284 4.925 4.640 0.002 0.000 0.278 176 D C 0.974 177.077 176.300 -0.328 0.000 1.231 176 D CA 0.073 53.682 54.000 -0.651 0.000 1.075 176 D CB 0.536 40.500 40.800 -1.394 0.000 1.121 176 D HN 0.620 nan 8.370 nan 0.000 0.571 177 E N -0.540 119.426 120.200 -0.391 0.000 2.033 177 E HA -0.260 4.091 4.350 0.002 0.000 0.199 177 E C 2.022 178.536 176.600 -0.143 0.000 1.011 177 E CA 1.072 57.343 56.400 -0.215 0.000 0.815 177 E CB -0.226 29.346 29.700 -0.214 0.000 0.755 177 E HN 0.337 nan 8.360 nan 0.000 0.451 178 R N -0.083 120.321 120.500 -0.160 0.000 2.316 178 R HA -0.120 4.221 4.340 0.002 0.000 0.232 178 R C 0.824 177.089 176.300 -0.058 0.000 1.137 178 R CA 0.806 56.846 56.100 -0.100 0.000 1.012 178 R CB -0.268 29.970 30.300 -0.103 0.000 0.859 178 R HN 0.425 nan 8.270 nan 0.000 0.474 179 G N -0.241 108.527 108.800 -0.054 0.000 2.149 179 G HA2 -0.217 3.744 3.960 0.002 0.000 0.235 179 G HA3 -0.217 3.744 3.960 0.002 0.000 0.235 179 G C -0.228 174.679 174.900 0.011 0.000 1.018 179 G CA 0.072 45.174 45.100 0.002 0.000 0.728 179 G HN 0.167 nan 8.290 nan 0.000 0.508 180 V N 1.001 120.901 119.914 -0.022 0.000 2.407 180 V HA 0.436 4.557 4.120 0.002 0.000 0.278 180 V C 0.810 176.940 176.094 0.059 0.000 1.037 180 V CA -0.429 61.874 62.300 0.006 0.000 0.900 180 V CB 1.721 33.528 31.823 -0.028 0.000 0.983 180 V HN 0.535 nan 8.190 nan 0.000 0.459 181 Q N 3.685 123.542 119.800 0.095 0.000 2.352 181 Q HA 0.321 4.662 4.340 0.002 0.000 0.260 181 Q C -0.251 175.860 176.000 0.185 0.000 0.976 181 Q CA -0.439 55.451 55.803 0.146 0.000 0.881 181 Q CB 1.036 29.847 28.738 0.123 0.000 1.235 181 Q HN 0.690 nan 8.270 nan 0.000 0.419 182 L N 3.174 124.546 121.223 0.249 0.000 2.485 182 L HA 0.038 4.379 4.340 0.002 0.000 0.275 182 L C 0.067 177.015 176.870 0.130 0.000 1.207 182 L CA 0.195 55.173 54.840 0.230 0.000 0.855 182 L CB 0.691 42.837 42.059 0.146 0.000 1.114 182 L HN 0.885 nan 8.230 nan 0.000 0.485 183 S N 3.909 119.666 115.700 0.095 0.000 2.592 183 S HA 0.245 4.716 4.470 0.002 0.000 0.271 183 S C -1.872 172.712 174.600 -0.026 0.000 1.326 183 S CA -1.153 57.078 58.200 0.051 0.000 1.024 183 S CB 1.185 64.403 63.200 0.030 0.000 0.921 183 S HN 0.506 nan 8.310 nan 0.000 0.527 184 P HA -0.017 nan 4.420 nan 0.000 0.215 184 P C 1.769 178.935 177.300 -0.222 0.000 1.153 184 P CA 1.687 64.659 63.100 -0.214 0.000 0.853 184 P CB -0.434 31.024 31.700 -0.403 0.000 0.788 185 G N -0.309 108.364 108.800 -0.211 0.000 2.418 185 G HA2 -0.309 3.652 3.960 0.002 0.000 0.217 185 G HA3 -0.309 3.652 3.960 0.002 0.000 0.217 185 G C 1.687 176.513 174.900 -0.124 0.000 1.158 185 G CA 0.894 45.882 45.100 -0.186 0.000 0.771 185 G HN 0.325 nan 8.290 nan 0.000 0.545 186 Q N 0.008 119.759 119.800 -0.082 0.000 2.083 186 Q HA 0.068 4.409 4.340 0.002 0.000 0.198 186 Q C 2.649 178.596 176.000 -0.089 0.000 0.969 186 Q CA 1.521 57.286 55.803 -0.063 0.000 0.838 186 Q CB -0.561 28.165 28.738 -0.020 0.000 0.900 186 Q HN 0.347 nan 8.270 nan 0.000 0.436 187 G N 0.094 108.837 108.800 -0.095 0.000 2.446 187 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 187 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 187 G C 1.388 176.215 174.900 -0.121 0.000 1.168 187 G CA 1.117 46.151 45.100 -0.111 0.000 0.771 187 G HN 0.302 nan 8.290 nan 0.000 0.551 188 V N 0.818 120.650 119.914 -0.137 0.000 2.427 188 V HA -0.144 3.977 4.120 0.002 0.000 0.248 188 V C 3.077 179.102 176.094 -0.115 0.000 1.051 188 V CA 2.016 64.231 62.300 -0.142 0.000 1.048 188 V CB -0.420 31.290 31.823 -0.187 0.000 0.666 188 V HN 0.345 nan 8.190 nan 0.000 0.456 189 S N 0.298 115.934 115.700 -0.106 0.000 2.359 189 S HA -0.199 4.272 4.470 0.002 0.000 0.224 189 S C 1.890 176.449 174.600 -0.069 0.000 1.035 189 S CA 1.938 60.090 58.200 -0.080 0.000 1.018 189 S CB -0.415 62.743 63.200 -0.068 0.000 0.876 189 S HN 0.468 nan 8.310 nan 0.000 0.448 190 L N 1.538 122.714 121.223 -0.079 0.000 2.217 190 L HA 0.136 4.477 4.340 0.002 0.000 0.211 190 L C 1.862 178.690 176.870 -0.071 0.000 1.107 190 L CA 1.275 56.070 54.840 -0.076 0.000 0.783 190 L CB -0.534 41.464 42.059 -0.101 0.000 0.919 190 L HN 0.303 nan 8.230 nan 0.000 0.442 191 L N -1.199 119.975 121.223 -0.082 0.000 2.027 191 L HA -0.207 4.133 4.340 0.002 0.000 0.206 191 L C 2.391 179.231 176.870 -0.050 0.000 1.074 191 L CA 1.643 56.436 54.840 -0.078 0.000 0.745 191 L CB -0.196 41.803 42.059 -0.100 0.000 0.898 191 L HN 0.333 nan 8.230 nan 0.000 0.433 192 L N -0.260 120.932 121.223 -0.051 0.000 2.141 192 L HA -0.211 4.130 4.340 0.002 0.000 0.209 192 L C 2.512 179.381 176.870 -0.001 0.000 1.094 192 L CA 1.073 55.897 54.840 -0.026 0.000 0.763 192 L CB -0.520 41.517 42.059 -0.038 0.000 0.908 192 L HN 0.309 nan 8.230 nan 0.000 0.437 193 E N 0.956 121.148 120.200 -0.013 0.000 2.106 193 E HA -0.187 4.164 4.350 0.002 0.000 0.192 193 E C 2.108 178.720 176.600 0.020 0.000 0.984 193 E CA 1.526 57.926 56.400 -0.000 0.000 0.806 193 E CB -0.071 29.620 29.700 -0.014 0.000 0.750 193 E HN 0.341 nan 8.360 nan 0.000 0.458 194 A N 0.561 123.389 122.820 0.014 0.000 1.933 194 A HA -0.187 4.134 4.320 0.002 0.000 0.218 194 A C 2.120 179.772 177.584 0.114 0.000 1.175 194 A CA 1.853 53.913 52.037 0.040 0.000 0.628 194 A CB -0.884 18.115 19.000 -0.001 0.000 0.814 194 A HN 0.400 nan 8.150 nan 0.000 0.444 195 D N -0.523 119.945 120.400 0.114 0.000 2.117 195 D HA -0.140 4.501 4.640 0.002 0.000 0.197 195 D C 2.169 178.585 176.300 0.193 0.000 0.987 195 D CA 1.300 55.429 54.000 0.215 0.000 0.829 195 D CB -0.181 40.713 40.800 0.156 0.000 0.961 195 D HN 0.417 nan 8.370 nan 0.000 0.460 196 R N -0.031 120.533 120.500 0.107 0.000 2.096 196 R HA -0.076 4.265 4.340 0.002 0.000 0.235 196 R C 2.333 178.670 176.300 0.062 0.000 1.127 196 R CA 1.146 57.288 56.100 0.069 0.000 0.968 196 R CB -0.160 30.163 30.300 0.039 0.000 0.861 196 R HN 0.352 nan 8.270 nan 0.000 0.440 197 E N -0.270 119.978 120.200 0.080 0.000 2.072 197 E HA -0.204 4.147 4.350 0.002 0.000 0.190 197 E C 1.681 178.346 176.600 0.109 0.000 0.982 197 E CA 0.904 57.348 56.400 0.074 0.000 0.803 197 E CB -0.055 29.687 29.700 0.071 0.000 0.755 197 E HN 0.253 nan 8.360 nan 0.000 0.453 198 Y N 0.717 121.039 120.300 0.037 0.000 2.163 198 Y HA -0.136 4.415 4.550 0.002 0.000 0.288 198 Y C 1.946 177.864 175.900 0.030 0.000 1.136 198 Y CA 1.573 59.700 58.100 0.045 0.000 1.147 198 Y CB -0.693 37.819 38.460 0.087 0.000 0.987 198 Y HN 0.065 nan 8.280 nan 0.000 0.509 199 A N 1.017 123.740 122.820 -0.162 0.000 1.933 199 A HA -0.203 4.118 4.320 0.002 0.000 0.218 199 A C 2.457 179.909 177.584 -0.219 0.000 1.175 199 A CA 1.705 53.577 52.037 -0.276 0.000 0.628 199 A CB -0.871 18.088 19.000 -0.070 0.000 0.814 199 A HN 0.550 nan 8.150 nan 0.000 0.444 200 R N 0.501 120.934 120.500 -0.113 0.000 2.080 200 R HA -0.229 4.112 4.340 0.002 0.000 0.236 200 R C 2.158 178.393 176.300 -0.109 0.000 1.137 200 R CA 2.135 58.185 56.100 -0.083 0.000 0.943 200 R CB -0.383 29.896 30.300 -0.035 0.000 0.846 200 R HN 0.817 nan 8.270 nan 0.000 0.431 201 E N -0.712 119.421 120.200 -0.111 0.000 2.285 201 E HA -0.050 4.301 4.350 0.002 0.000 0.194 201 E C 1.437 177.936 176.600 -0.168 0.000 0.997 201 E CA 0.872 57.213 56.400 -0.098 0.000 0.845 201 E CB 0.015 29.698 29.700 -0.029 0.000 0.782 201 E HN 0.397 nan 8.360 nan 0.000 0.491 202 A N 1.430 124.055 122.820 -0.325 0.000 2.178 202 A HA 0.346 4.667 4.320 0.002 0.000 0.211 202 A C 1.657 179.061 177.584 -0.301 0.000 1.157 202 A CA 0.473 52.272 52.037 -0.397 0.000 0.780 202 A CB -0.377 18.147 19.000 -0.792 0.000 0.828 202 A HN 0.464 nan 8.150 nan 0.000 0.476 203 G N -1.372 107.286 108.800 -0.237 0.000 2.368 203 G HA2 0.307 4.268 3.960 0.002 0.000 0.290 203 G HA3 0.307 4.268 3.960 0.002 0.000 0.290 203 G C 0.016 174.794 174.900 -0.202 0.000 1.098 203 G CA 0.382 45.373 45.100 -0.181 0.000 1.073 203 G HN 1.865 nan 8.290 nan 0.000 0.511 204 A N 0.335 123.033 122.820 -0.203 0.000 2.608 204 A HA 0.942 5.263 4.320 0.002 0.000 0.292 204 A C -2.643 174.873 177.584 -0.113 0.000 1.066 204 A CA -0.589 51.341 52.037 -0.179 0.000 0.676 204 A CB 1.683 20.516 19.000 -0.278 0.000 1.277 204 A HN 0.544 nan 8.150 nan 0.000 0.413 205 P HA 0.421 nan 4.420 nan 0.000 0.272 205 P C -0.099 177.219 177.300 0.029 0.000 1.223 205 P CA 0.237 63.330 63.100 -0.011 0.000 0.784 205 P CB 0.959 32.663 31.700 0.007 0.000 0.923 206 A N 2.852 125.704 122.820 0.052 0.000 2.362 206 A HA 0.339 4.660 4.320 0.002 0.000 0.276 206 A C 0.972 178.636 177.584 0.133 0.000 1.153 206 A CA -0.338 51.769 52.037 0.116 0.000 0.813 206 A CB -0.483 18.569 19.000 0.087 0.000 1.081 206 A HN 0.609 nan 8.150 nan 0.000 0.507 207 L N 2.422 123.782 121.223 0.229 0.000 2.840 207 L HA 0.132 4.473 4.340 0.002 0.000 0.249 207 L C 1.702 178.592 176.870 0.033 0.000 1.119 207 L CA 0.103 55.031 54.840 0.147 0.000 0.930 207 L CB -0.197 41.993 42.059 0.218 0.000 1.295 207 L HN 0.752 nan 8.230 nan 0.000 0.534 208 L N 0.641 121.866 121.223 0.003 0.000 2.079 208 L HA -0.214 4.127 4.340 0.002 0.000 0.210 208 L C 2.872 179.680 176.870 -0.104 0.000 1.081 208 L CA 1.472 56.228 54.840 -0.139 0.000 0.752 208 L CB -0.811 41.134 42.059 -0.189 0.000 0.896 208 L HN 0.314 nan 8.230 nan 0.000 0.433 209 A N 0.094 122.883 122.820 -0.052 0.000 1.978 209 A HA -0.191 4.130 4.320 0.002 0.000 0.220 209 A C 2.340 179.896 177.584 -0.046 0.000 1.170 209 A CA 1.387 53.396 52.037 -0.047 0.000 0.636 209 A CB -0.449 18.539 19.000 -0.020 0.000 0.810 209 A HN 0.362 nan 8.150 nan 0.000 0.448 210 R N -0.935 119.537 120.500 -0.046 0.000 2.299 210 R HA 0.203 4.544 4.340 0.002 0.000 0.197 210 R C -0.271 175.976 176.300 -0.087 0.000 0.971 210 R CA -0.067 56.008 56.100 -0.041 0.000 1.030 210 R CB -0.269 30.015 30.300 -0.026 0.000 0.932 210 R HN 0.424 nan 8.270 nan 0.000 0.477 211 L N 2.942 124.073 121.223 -0.154 0.000 2.371 211 L HA 0.253 4.593 4.340 0.002 0.000 0.272 211 L C -1.887 174.897 176.870 -0.144 0.000 1.124 211 L CA -2.071 52.629 54.840 -0.233 0.000 0.816 211 L CB 0.690 42.583 42.059 -0.276 0.000 1.129 211 L HN -0.150 nan 8.230 nan 0.000 0.448 212 P HA 0.195 nan 4.420 nan 0.000 0.276 212 P C -1.050 176.155 177.300 -0.159 0.000 1.261 212 P CA -0.316 62.692 63.100 -0.154 0.000 0.800 212 P CB 1.559 33.181 31.700 -0.130 0.000 1.066 213 S N -1.297 114.280 115.700 -0.206 0.000 2.588 213 S HA 0.559 5.030 4.470 0.002 0.000 0.269 213 S C -1.178 173.380 174.600 -0.069 0.000 1.157 213 S CA -0.745 57.388 58.200 -0.111 0.000 0.824 213 S CB 0.856 63.996 63.200 -0.100 0.000 1.126 213 S HN 0.198 nan 8.310 nan 0.000 0.464 214 V N 1.485 121.407 119.914 0.013 0.000 2.540 214 V HA 0.664 4.785 4.120 0.002 0.000 0.302 214 V C -0.954 175.199 176.094 0.098 0.000 1.035 214 V CA -0.661 61.700 62.300 0.102 0.000 0.873 214 V CB 1.329 33.218 31.823 0.110 0.000 0.992 214 V HN 0.893 nan 8.190 nan 0.000 0.428 215 L N 6.297 127.621 121.223 0.167 0.000 2.287 215 L HA 0.789 5.130 4.340 0.002 0.000 0.287 215 L C -0.573 176.402 176.870 0.175 0.000 1.022 215 L CA 0.182 55.066 54.840 0.073 0.000 0.814 215 L CB 1.450 43.485 42.059 -0.040 0.000 1.217 215 L HN 0.508 nan 8.230 nan 0.000 0.420 216 V N 4.098 124.139 119.914 0.211 0.000 2.735 216 V HA 0.550 4.671 4.120 0.002 0.000 0.310 216 V C -0.676 175.586 176.094 0.281 0.000 1.061 216 V CA -0.771 61.668 62.300 0.231 0.000 0.913 216 V CB 1.869 33.758 31.823 0.110 0.000 1.005 216 V HN 0.762 nan 8.190 nan 0.000 0.428 217 E N 2.389 122.705 120.200 0.193 0.000 2.220 217 E HA 0.686 5.037 4.350 0.002 0.000 0.256 217 E C -0.349 176.278 176.600 0.045 0.000 0.881 217 E CA -0.578 55.829 56.400 0.013 0.000 0.766 217 E CB 1.649 31.251 29.700 -0.163 0.000 1.187 217 E HN 0.968 nan 8.360 nan 0.000 0.419 218 A N 3.172 125.970 122.820 -0.037 0.000 2.407 218 A HA 0.639 4.960 4.320 0.002 0.000 0.248 218 A C 0.387 178.132 177.584 0.270 0.000 1.082 218 A CA 0.477 52.554 52.037 0.066 0.000 0.785 218 A CB 0.894 19.666 19.000 -0.381 0.000 1.020 218 A HN 0.678 nan 8.150 nan 0.000 0.489 219 G N -0.864 108.251 108.800 0.525 0.000 2.818 219 G HA2 0.719 4.680 3.960 0.002 0.000 0.286 219 G HA3 0.719 4.680 3.960 0.002 0.000 0.286 219 G C -0.309 174.673 174.900 0.136 0.000 1.364 219 G CA -0.092 45.155 45.100 0.245 0.000 0.938 219 G HN 1.398 nan 8.290 nan 0.000 0.490 220 A N -1.464 121.315 122.820 -0.068 0.000 2.286 220 A HA 0.647 4.968 4.320 0.002 0.000 0.286 220 A C 1.404 178.880 177.584 -0.180 0.000 1.097 220 A CA 0.675 52.602 52.037 -0.184 0.000 0.821 220 A CB 0.156 19.013 19.000 -0.238 0.000 1.076 220 A HN 2.586 nan 8.150 nan 0.000 0.490 221 G N -0.537 108.163 108.800 -0.168 0.000 2.296 221 G HA2 0.142 4.103 3.960 0.002 0.000 0.282 221 G HA3 0.142 4.103 3.960 0.002 0.000 0.282 221 G C 1.573 176.373 174.900 -0.167 0.000 1.014 221 G CA 1.339 46.353 45.100 -0.143 0.000 0.812 221 G HN 2.772 nan 8.290 nan 0.000 0.508 222 G N -1.936 106.723 108.800 -0.236 0.000 2.162 222 G HA2 0.139 4.100 3.960 0.002 0.000 0.260 222 G HA3 0.139 4.100 3.960 0.002 0.000 0.260 222 G C 1.074 175.608 174.900 -0.610 0.000 0.976 222 G CA 0.997 45.874 45.100 -0.371 0.000 0.655 222 G HN 2.107 nan 8.290 nan 0.000 0.533 223 G N 0.921 109.420 108.800 -0.501 0.000 3.343 223 G HA2 0.530 4.491 3.960 0.002 0.000 0.279 223 G HA3 0.530 4.491 3.960 0.002 0.000 0.279 223 G C 0.179 174.897 174.900 -0.303 0.000 0.919 223 G CA -0.405 44.503 45.100 -0.321 0.000 1.812 223 G HN 0.557 nan 8.290 nan 0.000 0.584 224 H N 0.854 119.939 119.070 0.025 0.000 2.488 224 H HA 0.431 4.988 4.556 0.002 0.000 0.347 224 H C 0.044 175.395 175.328 0.039 0.000 1.174 224 H CA -0.208 55.860 56.048 0.033 0.000 1.307 224 H CB 1.606 31.388 29.762 0.033 0.000 1.517 224 H HN 0.266 nan 8.280 nan 0.000 0.554 225 R N 0.985 121.593 120.500 0.180 0.000 2.437 225 R HA 0.480 4.821 4.340 0.002 0.000 0.310 225 R C -1.142 175.264 176.300 0.177 0.000 0.955 225 R CA -0.772 55.420 56.100 0.154 0.000 0.851 225 R CB 1.903 32.298 30.300 0.158 0.000 1.161 225 R HN 0.236 nan 8.270 nan 0.000 0.446 226 V N 5.421 125.423 119.914 0.146 0.000 2.409 226 V HA 0.345 4.466 4.120 0.002 0.000 0.290 226 V C -0.835 175.340 176.094 0.135 0.000 1.017 226 V CA -0.815 61.569 62.300 0.141 0.000 0.841 226 V CB 1.680 33.566 31.823 0.105 0.000 1.003 226 V HN 0.491 nan 8.190 nan 0.000 0.426 227 L N 4.997 126.323 121.223 0.173 0.000 2.325 227 L HA 0.474 4.815 4.340 0.002 0.000 0.281 227 L C -0.559 176.400 176.870 0.148 0.000 1.004 227 L CA -0.613 54.309 54.840 0.137 0.000 0.823 227 L CB 1.175 43.359 42.059 0.209 0.000 1.236 227 L HN 0.679 nan 8.230 nan 0.000 0.415 228 Y N 2.756 123.003 120.300 -0.089 0.000 2.359 228 Y HA 0.313 4.864 4.550 0.002 0.000 0.334 228 Y C -1.033 174.706 175.900 -0.267 0.000 1.058 228 Y CA -0.277 57.781 58.100 -0.069 0.000 1.244 228 Y CB 0.811 39.235 38.460 -0.060 0.000 1.187 228 Y HN 0.510 nan 8.280 nan 0.000 0.510 229 W N 5.380 126.305 121.300 -0.624 0.000 2.411 229 W HA 0.290 4.951 4.660 0.001 0.000 0.317 229 W C 1.184 177.293 176.519 -0.684 0.000 1.030 229 W CA -0.395 56.675 57.345 -0.458 0.000 1.239 229 W CB 1.716 31.010 29.460 -0.277 0.000 1.304 229 W HN 0.712 nan 8.180 nan 0.000 0.437 230 S N 0.940 116.476 115.700 -0.273 0.000 2.440 230 S HA -0.100 4.371 4.470 0.002 0.000 0.240 230 S C 0.689 175.296 174.600 0.013 0.000 1.014 230 S CA 1.137 59.303 58.200 -0.056 0.000 0.980 230 S CB -0.334 62.947 63.200 0.135 0.000 0.775 230 S HN 0.453 nan 8.310 nan 0.000 0.499 231 S N -1.138 114.580 115.700 0.030 0.000 2.547 231 S HA 0.554 5.025 4.470 0.002 0.000 0.270 231 S C 0.069 174.673 174.600 0.006 0.000 1.150 231 S CA -0.940 57.271 58.200 0.018 0.000 0.850 231 S CB 0.761 63.986 63.200 0.042 0.000 1.118 231 S HN 0.114 nan 8.310 nan 0.000 0.461 232 L N 0.820 122.010 121.223 -0.055 0.000 2.291 232 L HA 0.024 4.365 4.340 0.002 0.000 0.214 232 L C 2.694 179.510 176.870 -0.090 0.000 1.120 232 L CA 1.442 56.221 54.840 -0.102 0.000 0.799 232 L CB -0.393 41.592 42.059 -0.122 0.000 0.925 232 L HN 0.916 nan 8.230 nan 0.000 0.446 233 E N 0.856 121.030 120.200 -0.044 0.000 2.058 233 E HA -0.226 4.125 4.350 0.002 0.000 0.194 233 E C 2.254 178.843 176.600 -0.017 0.000 0.997 233 E CA 1.544 57.926 56.400 -0.029 0.000 0.801 233 E CB 0.022 29.720 29.700 -0.003 0.000 0.746 233 E HN 0.221 nan 8.360 nan 0.000 0.450 234 R N -0.470 120.053 120.500 0.039 0.000 2.081 234 R HA -0.127 4.214 4.340 0.002 0.000 0.235 234 R C 2.390 178.695 176.300 0.010 0.000 1.131 234 R CA 1.332 57.503 56.100 0.118 0.000 0.960 234 R CB -0.525 29.942 30.300 0.279 0.000 0.856 234 R HN 0.245 nan 8.270 nan 0.000 0.436 235 L N 1.149 122.257 121.223 -0.192 0.000 2.093 235 L HA -0.122 4.219 4.340 0.002 0.000 0.208 235 L C 2.238 178.836 176.870 -0.453 0.000 1.085 235 L CA 1.960 56.373 54.840 -0.711 0.000 0.755 235 L CB -0.569 40.997 42.059 -0.822 0.000 0.904 235 L HN 0.144 nan 8.230 nan 0.000 0.435 236 S N -1.935 113.612 115.700 -0.256 0.000 2.419 236 S HA -0.174 4.297 4.470 0.002 0.000 0.235 236 S C 1.601 176.117 174.600 -0.141 0.000 1.019 236 S CA 1.448 59.539 58.200 -0.181 0.000 0.982 236 S CB -1.240 61.889 63.200 -0.118 0.000 0.789 236 S HN 0.667 nan 8.310 nan 0.000 0.490 237 T N -1.651 112.832 114.554 -0.117 0.000 3.085 237 T HA 0.677 5.028 4.350 0.002 0.000 0.264 237 T C 0.279 174.943 174.700 -0.061 0.000 1.019 237 T CA -0.000 62.060 62.100 -0.067 0.000 0.910 237 T CB 0.228 69.081 68.868 -0.024 0.000 1.059 237 T HN 0.523 nan 8.240 nan 0.000 0.542 238 A N 1.606 124.347 122.820 -0.132 0.000 2.301 238 A HA 0.553 4.873 4.320 0.002 0.000 0.298 238 A C -0.169 177.359 177.584 -0.093 0.000 1.185 238 A CA -0.572 51.412 52.037 -0.089 0.000 0.830 238 A CB 0.402 19.289 19.000 -0.189 0.000 1.112 238 A HN 0.311 nan 8.150 nan 0.000 0.508 239 D N 2.771 123.164 120.400 -0.011 0.000 2.524 239 D HA 0.327 4.968 4.640 0.002 0.000 0.222 239 D C 0.364 176.684 176.300 0.033 0.000 1.142 239 D CA -0.234 53.766 54.000 0.001 0.000 0.973 239 D CB 0.099 40.913 40.800 0.022 0.000 1.025 239 D HN 0.439 nan 8.370 nan 0.000 0.519 240 V N 0.705 120.621 119.914 0.003 0.000 3.264 240 V HA 0.414 4.535 4.120 0.002 0.000 0.304 240 V C 0.616 176.782 176.094 0.120 0.000 1.086 240 V CA -0.801 61.540 62.300 0.068 0.000 1.090 240 V CB 0.637 32.448 31.823 -0.020 0.000 1.112 240 V HN 0.257 nan 8.190 nan 0.000 0.472 241 E N 1.420 121.726 120.200 0.176 0.000 2.437 241 E HA 0.399 4.750 4.350 0.002 0.000 0.263 241 E C 0.735 177.487 176.600 0.254 0.000 1.030 241 E CA 1.067 57.579 56.400 0.187 0.000 0.934 241 E CB 0.153 29.965 29.700 0.186 0.000 0.943 241 E HN 1.146 nan 8.360 nan 0.000 0.444 242 G N 0.726 109.627 108.800 0.168 0.000 2.554 242 G HA2 0.462 4.423 3.960 0.002 0.000 0.238 242 G HA3 0.462 4.423 3.960 0.002 0.000 0.238 242 G C 0.069 175.021 174.900 0.086 0.000 1.259 242 G CA 0.212 45.404 45.100 0.154 0.000 0.843 242 G HN 0.589 nan 8.290 nan 0.000 0.582 243 G N -1.737 107.045 108.800 -0.031 0.000 2.328 243 G HA2 0.461 4.422 3.960 0.002 0.000 0.295 243 G HA3 0.461 4.422 3.960 0.002 0.000 0.295 243 G C -1.567 173.062 174.900 -0.451 0.000 1.413 243 G CA -0.526 44.321 45.100 -0.422 0.000 0.817 243 G HN 1.051 nan 8.290 nan 0.000 0.546 244 V N 1.597 121.249 119.914 -0.437 0.000 2.304 244 V HA 0.492 4.613 4.120 0.002 0.000 0.269 244 V C -0.729 175.199 176.094 -0.277 0.000 1.036 244 V CA -0.391 61.784 62.300 -0.207 0.000 0.840 244 V CB -0.652 31.123 31.823 -0.080 0.000 1.036 244 V HN 0.543 nan 8.190 nan 0.000 0.466 245 Y N 1.964 122.271 120.300 0.011 0.000 2.602 245 Y HA 0.747 5.298 4.550 0.002 0.000 0.330 245 Y C 0.747 176.636 175.900 -0.020 0.000 1.114 245 Y CA -0.705 57.393 58.100 -0.004 0.000 1.182 245 Y CB 2.144 40.602 38.460 -0.003 0.000 1.305 245 Y HN 0.602 nan 8.280 nan 0.000 0.502 246 S N 0.445 116.250 115.700 0.176 0.000 2.595 246 S HA 0.795 5.266 4.470 0.002 0.000 0.281 246 S C -1.327 173.312 174.600 0.065 0.000 1.117 246 S CA -0.826 57.419 58.200 0.074 0.000 0.873 246 S CB 1.601 64.814 63.200 0.020 0.000 1.108 246 S HN 0.529 nan 8.310 nan 0.000 0.477 247 I N 1.562 122.143 120.570 0.019 0.000 2.474 247 I HA 0.502 4.673 4.170 0.002 0.000 0.294 247 I C -1.083 175.043 176.117 0.016 0.000 1.005 247 I CA -1.108 60.188 61.300 -0.008 0.000 1.113 247 I CB 2.157 40.115 38.000 -0.069 0.000 1.289 247 I HN 0.436 nan 8.210 nan 0.000 0.436 248 V N 7.272 127.203 119.914 0.030 0.000 2.384 248 V HA 0.418 4.539 4.120 0.002 0.000 0.287 248 V C -0.039 176.045 176.094 -0.017 0.000 1.020 248 V CA -0.414 61.916 62.300 0.050 0.000 0.850 248 V CB 1.750 33.642 31.823 0.115 0.000 0.987 248 V HN 0.456 nan 8.190 nan 0.000 0.436 249 I N 8.372 128.923 120.570 -0.032 0.000 2.347 249 I HA 0.326 4.497 4.170 0.002 0.000 0.283 249 I C -2.115 173.980 176.117 -0.037 0.000 1.058 249 I CA -1.776 59.489 61.300 -0.059 0.000 1.202 249 I CB 1.711 39.659 38.000 -0.088 0.000 1.386 249 I HN 0.444 nan 8.210 nan 0.000 0.475 250 P HA 0.217 nan 4.420 nan 0.000 0.274 250 P C -0.365 177.036 177.300 0.169 0.000 1.237 250 P CA -0.208 62.873 63.100 -0.033 0.000 0.793 250 P CB 1.399 32.944 31.700 -0.258 0.000 0.977 251 A N 2.458 125.455 122.820 0.294 0.000 2.240 251 A HA 0.347 4.668 4.320 0.002 0.000 0.292 251 A C 0.452 177.903 177.584 -0.222 0.000 1.121 251 A CA -0.717 51.364 52.037 0.073 0.000 0.851 251 A CB -0.093 18.866 19.000 -0.068 0.000 1.167 251 A HN 0.579 nan 8.150 nan 0.000 0.503 252 R N -0.019 120.105 120.500 -0.627 0.000 2.486 252 R HA 0.139 4.480 4.340 0.002 0.000 0.303 252 R C -0.642 175.470 176.300 -0.314 0.000 0.958 252 R CA 0.202 55.787 56.100 -0.859 0.000 1.077 252 R CB -0.686 29.229 30.300 -0.642 0.000 0.921 252 R HN 0.546 nan 8.270 nan 0.000 0.406 253 L N 3.731 124.823 121.223 -0.219 0.000 2.461 253 L HA 0.063 4.404 4.340 0.002 0.000 0.272 253 L C 0.901 177.770 176.870 -0.001 0.000 1.197 253 L CA -0.025 54.796 54.840 -0.032 0.000 0.836 253 L CB 0.949 43.009 42.059 0.003 0.000 1.105 253 L HN 0.770 nan 8.230 nan 0.000 0.477 254 S N 1.381 117.104 115.700 0.039 0.000 2.603 254 S HA 0.221 4.692 4.470 0.002 0.000 0.268 254 S C 1.264 175.905 174.600 0.068 0.000 1.317 254 S CA -0.261 57.964 58.200 0.041 0.000 1.012 254 S CB 1.542 64.774 63.200 0.054 0.000 0.926 254 S HN 0.778 nan 8.310 nan 0.000 0.539 255 G N 1.063 109.897 108.800 0.057 0.000 2.476 255 G HA2 -0.179 3.782 3.960 0.002 0.000 0.218 255 G HA3 -0.179 3.782 3.960 0.002 0.000 0.218 255 G C 1.237 176.205 174.900 0.113 0.000 1.164 255 G CA 1.008 46.148 45.100 0.066 0.000 0.768 255 G HN 0.700 nan 8.290 nan 0.000 0.560 256 V N 0.566 120.554 119.914 0.122 0.000 2.490 256 V HA -0.151 3.970 4.120 0.002 0.000 0.250 256 V C 2.661 178.930 176.094 0.292 0.000 1.061 256 V CA 2.124 64.559 62.300 0.224 0.000 1.064 256 V CB -0.380 31.557 31.823 0.191 0.000 0.670 256 V HN 0.486 nan 8.190 nan 0.000 0.461 257 E N -0.249 120.063 120.200 0.186 0.000 2.106 257 E HA -0.225 4.126 4.350 0.002 0.000 0.192 257 E C 2.242 178.913 176.600 0.118 0.000 0.984 257 E CA 1.220 57.707 56.400 0.145 0.000 0.806 257 E CB -0.091 29.678 29.700 0.114 0.000 0.750 257 E HN 0.680 nan 8.360 nan 0.000 0.458 258 E N -0.027 120.252 120.200 0.132 0.000 2.110 258 E HA -0.211 4.140 4.350 0.002 0.000 0.193 258 E C 1.691 178.372 176.600 0.135 0.000 0.988 258 E CA 1.047 57.513 56.400 0.111 0.000 0.804 258 E CB -0.165 29.609 29.700 0.124 0.000 0.745 258 E HN 0.353 nan 8.360 nan 0.000 0.458 259 W N 1.436 122.736 121.300 0.000 0.000 2.379 259 W HA -0.115 4.546 4.660 0.001 0.000 0.307 259 W C 1.656 178.176 176.519 0.001 0.000 1.200 259 W CA 1.135 58.478 57.345 -0.003 0.000 1.297 259 W CB -0.363 29.100 29.460 0.005 0.000 1.140 259 W HN -0.064 nan 8.180 nan 0.000 0.507 260 L N 0.260 121.425 121.223 -0.097 0.000 2.017 260 L HA -0.215 4.126 4.340 0.002 0.000 0.208 260 L C 2.520 179.278 176.870 -0.187 0.000 1.073 260 L CA 1.338 56.007 54.840 -0.285 0.000 0.745 260 L CB -1.367 40.647 42.059 -0.074 0.000 0.894 260 L HN 0.100 nan 8.230 nan 0.000 0.432 261 L N 0.164 121.341 121.223 -0.077 0.000 2.083 261 L HA -0.118 4.223 4.340 0.002 0.000 0.209 261 L C 2.598 179.411 176.870 -0.094 0.000 1.083 261 L CA 1.895 56.703 54.840 -0.053 0.000 0.752 261 L CB -0.676 41.376 42.059 -0.012 0.000 0.899 261 L HN 0.148 nan 8.230 nan 0.000 0.433 262 A N -0.476 122.269 122.820 -0.125 0.000 1.902 262 A HA -0.096 4.225 4.320 0.002 0.000 0.217 262 A C 2.455 179.955 177.584 -0.140 0.000 1.181 262 A CA 1.779 53.730 52.037 -0.144 0.000 0.623 262 A CB -1.147 17.794 19.000 -0.098 0.000 0.818 262 A HN 0.556 nan 8.150 nan 0.000 0.443 263 A N -0.179 122.517 122.820 -0.207 0.000 1.902 263 A HA 0.181 4.502 4.320 0.002 0.000 0.217 263 A C 2.501 180.005 177.584 -0.132 0.000 1.181 263 A CA 2.040 53.952 52.037 -0.209 0.000 0.623 263 A CB -1.002 17.776 19.000 -0.369 0.000 0.818 263 A HN 1.058 nan 8.150 nan 0.000 0.443 264 A N 0.201 122.951 122.820 -0.117 0.000 1.933 264 A HA -0.063 4.258 4.320 0.002 0.000 0.218 264 A C 2.312 179.890 177.584 -0.011 0.000 1.175 264 A CA 2.171 54.178 52.037 -0.050 0.000 0.628 264 A CB -0.747 18.235 19.000 -0.029 0.000 0.814 264 A HN 1.020 nan 8.150 nan 0.000 0.444 265 S N -1.750 113.942 115.700 -0.013 0.000 2.575 265 S HA 0.400 4.871 4.470 0.002 0.000 0.215 265 S C 1.183 175.778 174.600 -0.009 0.000 0.966 265 S CA 0.800 59.011 58.200 0.018 0.000 0.911 265 S CB -0.411 62.825 63.200 0.060 0.000 0.780 265 S HN 1.907 nan 8.310 nan 0.000 0.514 266 G N 0.622 109.402 108.800 -0.033 0.000 2.295 266 G HA2 -0.244 3.717 3.960 0.002 0.000 0.287 266 G HA3 -0.244 3.717 3.960 0.002 0.000 0.287 266 G C -0.307 174.566 174.900 -0.046 0.000 1.055 266 G CA 0.393 45.471 45.100 -0.035 0.000 0.922 266 G HN 0.682 nan 8.290 nan 0.000 0.503 267 Q N -1.003 118.755 119.800 -0.070 0.000 2.416 267 Q HA 0.782 5.123 4.340 0.002 0.000 0.279 267 Q C 0.377 176.329 176.000 -0.082 0.000 1.101 267 Q CA -0.845 54.904 55.803 -0.090 0.000 0.830 267 Q CB 1.059 29.701 28.738 -0.160 0.000 1.402 267 Q HN 0.450 nan 8.270 nan 0.000 0.445 268 R N 1.180 121.637 120.500 -0.072 0.000 2.460 268 R HA 0.524 4.865 4.340 0.002 0.000 0.303 268 R C -0.587 175.683 176.300 -0.049 0.000 0.968 268 R CA -0.825 55.250 56.100 -0.042 0.000 0.889 268 R CB 1.516 31.802 30.300 -0.025 0.000 1.123 268 R HN 0.430 nan 8.270 nan 0.000 0.455 269 R N 1.971 122.463 120.500 -0.013 0.000 2.490 269 R HA 0.220 4.561 4.340 0.002 0.000 0.278 269 R C -1.991 174.305 176.300 -0.007 0.000 1.069 269 R CA -1.312 54.784 56.100 -0.005 0.000 1.080 269 R CB 0.441 30.770 30.300 0.050 0.000 1.030 269 R HN 0.383 nan 8.270 nan 0.000 0.491 270 P HA 0.091 nan 4.420 nan 0.000 0.275 270 P C -0.735 176.532 177.300 -0.055 0.000 1.227 270 P CA -0.249 62.833 63.100 -0.029 0.000 0.781 270 P CB 0.581 32.256 31.700 -0.042 0.000 0.906 271 L N 2.316 123.501 121.223 -0.064 0.000 2.426 271 L HA 0.145 4.486 4.340 0.002 0.000 0.271 271 L C 0.870 177.747 176.870 0.011 0.000 1.169 271 L CA 0.067 54.823 54.840 -0.140 0.000 0.836 271 L CB 0.198 42.105 42.059 -0.253 0.000 1.112 271 L HN 0.386 nan 8.230 nan 0.000 0.465 272 E N 2.710 122.974 120.200 0.106 0.000 2.191 272 E HA 0.525 4.876 4.350 0.002 0.000 0.278 272 E C -1.513 175.294 176.600 0.344 0.000 0.972 272 E CA -0.418 56.049 56.400 0.112 0.000 0.804 272 E CB 1.683 31.435 29.700 0.087 0.000 1.110 272 E HN 0.417 nan 8.360 nan 0.000 0.394 273 Y N -1.233 119.170 120.300 0.172 0.000 2.732 273 Y HA 0.171 4.722 4.550 0.002 0.000 0.342 273 Y C -1.206 174.761 175.900 0.112 0.000 1.203 273 Y CA -1.579 56.617 58.100 0.159 0.000 1.092 273 Y CB 0.359 38.956 38.460 0.229 0.000 1.345 273 Y HN 0.299 nan 8.280 nan 0.000 0.458 274 D N 1.850 122.448 120.400 0.330 0.000 2.426 274 D HA 0.038 4.679 4.640 0.002 0.000 0.261 274 D C 0.374 176.818 176.300 0.240 0.000 1.245 274 D CA 0.451 54.566 54.000 0.192 0.000 0.917 274 D CB 0.648 41.522 40.800 0.123 0.000 1.123 274 D HN 0.729 nan 8.370 nan 0.000 0.508 275 R N 1.878 122.430 120.500 0.086 0.000 2.325 275 R HA 0.016 4.357 4.340 0.002 0.000 0.214 275 R C 1.213 177.592 176.300 0.132 0.000 0.961 275 R CA 0.245 56.398 56.100 0.088 0.000 1.086 275 R CB 0.192 30.475 30.300 -0.028 0.000 1.037 275 R HN 0.376 nan 8.270 nan 0.000 0.493 276 S N -2.311 113.466 115.700 0.128 0.000 2.649 276 S HA 0.013 4.484 4.470 0.002 0.000 0.246 276 S C 1.495 176.159 174.600 0.106 0.000 1.057 276 S CA -0.294 57.971 58.200 0.108 0.000 1.051 276 S CB 0.323 63.564 63.200 0.069 0.000 1.018 276 S HN 0.091 nan 8.310 nan 0.000 0.569 277 V N 1.525 121.485 119.914 0.078 0.000 2.295 277 V HA -0.154 3.967 4.120 0.002 0.000 0.246 277 V C 1.904 177.990 176.094 -0.013 0.000 1.049 277 V CA 1.847 64.138 62.300 -0.015 0.000 1.024 277 V CB -0.749 30.990 31.823 -0.140 0.000 0.648 277 V HN 0.629 nan 8.190 nan 0.000 0.447 278 Y N 0.041 120.413 120.300 0.120 0.000 2.224 278 Y HA -0.148 4.403 4.550 0.002 0.000 0.289 278 Y C 2.748 178.707 175.900 0.099 0.000 1.146 278 Y CA 1.800 59.960 58.100 0.100 0.000 1.182 278 Y CB -0.137 38.381 38.460 0.097 0.000 0.983 278 Y HN 0.276 nan 8.280 nan 0.000 0.524 279 E N 0.032 120.380 120.200 0.246 0.000 2.106 279 E HA -0.138 4.212 4.350 0.002 0.000 0.192 279 E C 1.847 178.527 176.600 0.133 0.000 0.984 279 E CA 1.542 58.041 56.400 0.165 0.000 0.806 279 E CB -0.085 29.693 29.700 0.129 0.000 0.750 279 E HN 0.384 nan 8.360 nan 0.000 0.458 280 T N 0.476 115.103 114.554 0.122 0.000 2.867 280 T HA -0.061 4.290 4.350 0.002 0.000 0.268 280 T C 2.011 176.796 174.700 0.142 0.000 1.057 280 T CA 1.036 63.197 62.100 0.102 0.000 1.136 280 T CB -0.058 68.858 68.868 0.080 0.000 0.874 280 T HN -0.007 nan 8.240 nan 0.000 0.466 281 V N 1.547 121.572 119.914 0.184 0.000 2.307 281 V HA -0.169 3.952 4.120 0.002 0.000 0.245 281 V C 2.571 178.828 176.094 0.271 0.000 1.045 281 V CA 1.819 64.285 62.300 0.277 0.000 1.024 281 V CB -0.567 31.406 31.823 0.250 0.000 0.651 281 V HN 0.558 nan 8.190 nan 0.000 0.449 282 E N 0.324 120.647 120.200 0.206 0.000 2.070 282 E HA -0.322 4.029 4.350 0.002 0.000 0.197 282 E C 2.142 178.815 176.600 0.122 0.000 1.004 282 E CA 2.105 58.601 56.400 0.160 0.000 0.805 282 E CB -0.126 29.654 29.700 0.133 0.000 0.744 282 E HN 0.725 nan 8.360 nan 0.000 0.451 283 E N 0.022 120.281 120.200 0.098 0.000 2.058 283 E HA -0.192 4.159 4.350 0.002 0.000 0.194 283 E C 1.940 178.549 176.600 0.015 0.000 0.997 283 E CA 1.644 58.073 56.400 0.049 0.000 0.801 283 E CB -0.110 29.611 29.700 0.035 0.000 0.746 283 E HN 0.343 nan 8.360 nan 0.000 0.450 284 N N -0.487 118.225 118.700 0.020 0.000 2.309 284 N HA -0.105 4.636 4.740 0.002 0.000 0.182 284 N C 1.551 176.979 175.510 -0.137 0.000 1.018 284 N CA 0.760 53.725 53.050 -0.141 0.000 0.876 284 N CB 0.026 38.357 38.487 -0.259 0.000 0.972 284 N HN 0.138 nan 8.380 nan 0.000 0.434 285 c N 1.051 119.731 118.600 0.133 0.000 2.453 285 c HA -0.041 4.530 4.570 0.002 0.000 0.277 285 c C 2.292 176.423 174.090 0.068 0.000 1.262 285 c CA 0.655 57.102 56.329 0.198 0.000 1.718 285 c CB -0.661 41.992 42.510 0.237 0.000 2.031 285 c HN 0.472 nan 8.230 nan 0.000 0.480 286 K N 0.770 121.198 120.400 0.046 0.000 2.209 286 K HA -0.134 4.187 4.320 0.002 0.000 0.204 286 K C 1.846 178.437 176.600 -0.014 0.000 1.048 286 K CA 1.184 57.483 56.287 0.020 0.000 0.940 286 K CB -0.133 32.380 32.500 0.021 0.000 0.729 286 K HN 0.544 nan 8.250 nan 0.000 0.451 287 K N -0.517 119.854 120.400 -0.049 0.000 2.432 287 K HA 0.002 4.323 4.320 0.002 0.000 0.196 287 K C 0.995 177.540 176.600 -0.092 0.000 1.038 287 K CA 0.625 56.865 56.287 -0.078 0.000 0.986 287 K CB 0.327 32.758 32.500 -0.116 0.000 0.782 287 K HN 0.349 nan 8.250 nan 0.000 0.485 288 G N 0.822 109.571 108.800 -0.086 0.000 2.143 288 G HA2 -0.265 3.696 3.960 0.002 0.000 0.249 288 G HA3 -0.265 3.696 3.960 0.002 0.000 0.249 288 G C 0.898 175.718 174.900 -0.134 0.000 0.981 288 G CA 0.323 45.382 45.100 -0.068 0.000 0.665 288 G HN 0.115 nan 8.290 nan 0.000 0.528 289 V N -0.456 119.281 119.914 -0.296 0.000 2.324 289 V HA -0.107 4.014 4.120 0.002 0.000 0.250 289 V C 1.908 177.783 176.094 -0.365 0.000 1.060 289 V CA 2.095 64.124 62.300 -0.451 0.000 1.042 289 V CB -0.694 30.639 31.823 -0.818 0.000 0.650 289 V HN 0.487 nan 8.190 nan 0.000 0.450 293 P HA 0.681 nan 4.420 nan 0.000 0.332 293 P C -0.730 176.618 177.300 0.079 0.000 1.298 293 P CA -0.709 62.431 63.100 0.068 0.000 0.755 293 P CB 0.644 32.369 31.700 0.042 0.000 1.465 294 V N 0.000 119.955 119.914 0.068 0.000 2.409 294 V HA 0.000 4.121 4.120 0.002 0.000 0.244 294 V CA 0.000 62.341 62.300 0.069 0.000 1.235 294 V CB 0.000 31.890 31.823 0.111 0.000 1.184 294 V HN 0.000 nan 8.190 nan 0.000 0.556