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 2wzy_1_B DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RRA 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.347 176.300 0.079 0.000 2.045 -3 D CA 0.000 54.027 54.000 0.045 0.000 0.868 -3 D CB 0.000 40.814 40.800 0.024 0.000 0.688 -2 D N 1.271 121.693 120.400 0.037 0.000 2.363 -2 D HA 0.024 4.664 4.640 -0.001 0.000 0.220 -2 D C 1.611 177.956 176.300 0.075 0.000 0.994 -2 D CA 0.603 54.625 54.000 0.037 0.000 0.890 -2 D CB 0.091 40.866 40.800 -0.042 0.000 0.906 -2 D HN 0.166 nan 8.370 nan 0.000 0.530 -1 K N 0.244 120.677 120.400 0.055 0.000 2.097 -1 K HA -0.019 4.300 4.320 -0.001 0.000 0.205 -1 K C 1.930 178.563 176.600 0.054 0.000 1.050 -1 K CA 0.805 57.119 56.287 0.046 0.000 0.938 -1 K CB -0.098 32.418 32.500 0.028 0.000 0.718 -1 K HN 0.249 nan 8.250 nan 0.000 0.442 0 L N -0.266 120.997 121.223 0.067 0.000 2.093 0 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 0 L C 2.239 179.129 176.870 0.033 0.000 1.085 0 L CA 1.245 56.110 54.840 0.042 0.000 0.755 0 L CB -0.514 41.569 42.059 0.040 0.000 0.904 0 L HN 0.210 nan 8.230 nan 0.000 0.435 1 H N -1.098 117.970 119.070 -0.004 0.000 2.293 1 H HA -0.178 4.377 4.556 -0.000 0.000 0.300 1 H C 2.657 177.986 175.328 0.002 0.000 1.082 1 H CA 2.014 58.061 56.048 -0.001 0.000 1.308 1 H CB -0.140 29.622 29.762 0.001 0.000 1.375 1 H HN 0.146 nan 8.280 nan 0.000 0.495 2 S N -0.215 115.564 115.700 0.131 0.000 2.370 2 S HA -0.233 4.237 4.470 -0.001 0.000 0.226 2 S C 2.041 176.659 174.600 0.031 0.000 1.033 2 S CA 1.615 59.860 58.200 0.074 0.000 1.011 2 S CB -0.124 63.113 63.200 0.061 0.000 0.852 2 S HN 0.463 nan 8.310 nan 0.000 0.457 3 Q N 0.148 119.957 119.800 0.015 0.000 2.050 3 Q HA -0.026 4.313 4.340 -0.001 0.000 0.202 3 Q C 2.547 178.523 176.000 -0.041 0.000 0.980 3 Q CA 1.485 57.278 55.803 -0.017 0.000 0.840 3 Q CB -0.421 28.307 28.738 -0.017 0.000 0.898 3 Q HN 0.681 nan 8.270 nan 0.000 0.424 4 A N 1.392 124.182 122.820 -0.049 0.000 1.940 4 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 4 A C 1.751 179.301 177.584 -0.057 0.000 1.176 4 A CA 1.685 53.676 52.037 -0.075 0.000 0.631 4 A CB -0.565 18.357 19.000 -0.130 0.000 0.814 4 A HN 0.325 nan 8.150 nan 0.000 0.446 5 N N -0.363 118.321 118.700 -0.026 0.000 2.120 5 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 5 N C 1.601 177.098 175.510 -0.022 0.000 1.024 5 N CA 1.475 54.540 53.050 0.024 0.000 0.852 5 N CB -0.497 38.032 38.487 0.070 0.000 1.003 5 N HN 0.433 nan 8.380 nan 0.000 0.424 6 L N 1.086 122.266 121.223 -0.072 0.000 2.027 6 L HA 0.045 4.385 4.340 -0.001 0.000 0.206 6 L C 2.182 178.915 176.870 -0.228 0.000 1.074 6 L CA 1.335 56.075 54.840 -0.166 0.000 0.745 6 L CB -0.580 41.410 42.059 -0.116 0.000 0.898 6 L HN 0.071 nan 8.230 nan 0.000 0.433 7 M N -0.941 118.565 119.600 -0.157 0.000 2.108 7 M HA -0.257 4.223 4.480 -0.001 0.000 0.261 7 M C 2.466 178.674 176.300 -0.154 0.000 1.066 7 M CA 2.036 57.240 55.300 -0.160 0.000 1.107 7 M CB -0.453 32.081 32.600 -0.110 0.000 1.356 7 M HN 0.240 nan 8.290 nan 0.000 0.406 8 R N 0.657 121.097 120.500 -0.100 0.000 2.081 8 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 8 R C 2.136 178.392 176.300 -0.074 0.000 1.131 8 R CA 1.501 57.578 56.100 -0.037 0.000 0.960 8 R CB -0.382 29.940 30.300 0.037 0.000 0.856 8 R HN 0.289 nan 8.270 nan 0.000 0.436 9 L N 1.338 122.416 121.223 -0.242 0.000 2.017 9 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 9 L C 1.771 178.309 176.870 -0.555 0.000 1.073 9 L CA 1.903 56.339 54.840 -0.674 0.000 0.745 9 L CB -0.293 41.091 42.059 -1.127 0.000 0.894 9 L HN 0.087 nan 8.230 nan 0.000 0.432 10 K N -1.030 119.058 120.400 -0.520 0.000 2.057 10 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 10 K C 2.339 178.906 176.600 -0.055 0.000 1.050 10 K CA 1.371 57.440 56.287 -0.364 0.000 0.935 10 K CB -0.394 31.783 32.500 -0.538 0.000 0.715 10 K HN 0.373 nan 8.250 nan 0.000 0.439 11 S N 1.308 116.941 115.700 -0.111 0.000 2.353 11 S HA -0.194 4.276 4.470 -0.001 0.000 0.222 11 S C 1.450 176.066 174.600 0.026 0.000 1.035 11 S CA 1.789 59.972 58.200 -0.028 0.000 1.025 11 S CB -0.309 62.865 63.200 -0.044 0.000 0.902 11 S HN 0.198 nan 8.310 nan 0.000 0.440 12 D N 1.287 121.686 120.400 -0.001 0.000 2.092 12 D HA -0.083 4.556 4.640 -0.001 0.000 0.193 12 D C 2.005 178.319 176.300 0.023 0.000 0.994 12 D CA 1.185 55.202 54.000 0.029 0.000 0.828 12 D CB -0.606 40.236 40.800 0.069 0.000 0.963 12 D HN 0.387 nan 8.370 nan 0.000 0.450 13 L N -0.778 120.435 121.223 -0.018 0.000 2.083 13 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 13 L C 2.159 178.956 176.870 -0.122 0.000 1.083 13 L CA 0.914 55.713 54.840 -0.069 0.000 0.752 13 L CB -0.283 41.698 42.059 -0.129 0.000 0.899 13 L HN -0.017 nan 8.230 nan 0.000 0.433 14 F N -1.000 118.930 119.950 -0.033 0.000 2.582 14 F HA 0.058 4.585 4.527 -0.000 0.000 0.290 14 F C 2.070 177.873 175.800 0.004 0.000 1.115 14 F CA 0.348 58.346 58.000 -0.002 0.000 1.445 14 F CB 0.019 39.005 39.000 -0.023 0.000 1.126 14 F HN 0.061 nan 8.300 nan 0.000 0.574 15 N N -0.832 117.963 118.700 0.157 0.000 2.503 15 N HA 0.131 4.871 4.740 -0.001 0.000 0.210 15 N C 1.497 177.043 175.510 0.059 0.000 1.077 15 N CA 0.315 53.421 53.050 0.094 0.000 0.855 15 N CB 0.072 38.600 38.487 0.068 0.000 1.323 15 N HN 0.135 nan 8.380 nan 0.000 0.452 16 R N -0.024 120.508 120.500 0.053 0.000 2.290 16 R HA 0.328 4.668 4.340 -0.001 0.000 0.197 16 R C -0.087 176.237 176.300 0.039 0.000 0.913 16 R CA 0.189 56.314 56.100 0.042 0.000 1.040 16 R CB 0.553 30.878 30.300 0.041 0.000 0.992 16 R HN -0.091 nan 8.270 nan 0.000 0.500 17 S N 1.008 116.730 115.700 0.037 0.000 2.536 17 S HA 0.420 4.890 4.470 -0.001 0.000 0.298 17 S C -2.504 172.110 174.600 0.024 0.000 1.083 17 S CA -1.376 56.842 58.200 0.030 0.000 0.995 17 S CB 1.996 65.212 63.200 0.027 0.000 1.058 17 S HN -0.013 nan 8.310 nan 0.000 0.488 18 P HA 0.156 nan 4.420 nan 0.000 0.269 18 P C -0.716 176.600 177.300 0.027 0.000 1.209 18 P CA -0.351 62.766 63.100 0.028 0.000 0.776 18 P CB 0.350 32.066 31.700 0.027 0.000 0.876 19 M N 2.651 122.271 119.600 0.033 0.000 2.288 19 M HA 0.213 4.692 4.480 -0.001 0.000 0.334 19 M C -0.185 176.170 176.300 0.091 0.000 1.150 19 M CA -0.786 54.543 55.300 0.047 0.000 1.118 19 M CB 0.173 32.807 32.600 0.057 0.000 1.501 19 M HN 0.265 nan 8.290 nan 0.000 0.462 20 Y N 5.434 125.726 120.300 -0.013 0.000 2.650 20 Y HA 0.199 4.748 4.550 -0.001 0.000 0.331 20 Y C -1.573 174.306 175.900 -0.036 0.000 1.165 20 Y CA -1.317 56.758 58.100 -0.043 0.000 1.473 20 Y CB 0.336 38.768 38.460 -0.047 0.000 1.224 20 Y HN 0.501 nan 8.280 nan 0.000 0.533 21 P HA 0.278 nan 4.420 nan 0.000 0.261 21 P C 0.039 176.970 177.300 -0.615 0.000 1.352 21 P CA 0.789 63.656 63.100 -0.388 0.000 0.891 21 P CB 0.045 31.600 31.700 -0.242 0.000 1.383 22 G N 1.602 109.508 108.800 -1.489 0.000 2.707 22 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.686 22 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.686 22 G C -3.244 170.987 174.900 -1.114 0.000 1.315 22 G CA -0.843 43.362 45.100 -1.493 0.000 0.832 22 G HN 0.122 nan 8.290 nan 0.000 0.573 23 P HA 0.571 nan 4.420 nan 0.000 0.279 23 P C -0.175 177.007 177.300 -0.195 0.000 1.252 23 P CA -0.024 62.837 63.100 -0.398 0.000 0.811 23 P CB 1.978 33.426 31.700 -0.421 0.000 1.035 24 T N -0.716 113.777 114.554 -0.101 0.000 2.887 24 T HA 0.264 4.614 4.350 -0.001 0.000 0.292 24 T C 1.260 175.960 174.700 0.000 0.000 1.087 24 T CA -0.741 61.349 62.100 -0.016 0.000 1.009 24 T CB 0.965 69.817 68.868 -0.028 0.000 1.203 24 T HN 0.246 nan 8.240 nan 0.000 0.518 25 K N 0.647 121.062 120.400 0.025 0.000 2.074 25 K HA -0.123 4.197 4.320 -0.001 0.000 0.209 25 K C 1.064 177.635 176.600 -0.048 0.000 1.048 25 K CA 1.894 58.185 56.287 0.007 0.000 0.926 25 K CB -0.161 32.344 32.500 0.009 0.000 0.713 25 K HN 0.500 nan 8.250 nan 0.000 0.444 26 D N 0.486 120.861 120.400 -0.042 0.000 2.348 26 D HA -0.078 4.562 4.640 -0.001 0.000 0.216 26 D C -0.136 176.139 176.300 -0.042 0.000 0.970 26 D CA 0.974 54.944 54.000 -0.050 0.000 0.889 26 D CB 0.066 40.843 40.800 -0.039 0.000 0.912 26 D HN 0.139 nan 8.370 nan 0.000 0.524 27 D N -0.174 120.204 120.400 -0.036 0.000 2.468 27 D HA 0.149 4.789 4.640 -0.001 0.000 0.272 27 D C -2.684 173.596 176.300 -0.034 0.000 1.221 27 D CA -2.012 51.971 54.000 -0.029 0.000 0.860 27 D CB 1.049 41.838 40.800 -0.018 0.000 1.190 27 D HN -0.111 nan 8.370 nan 0.000 0.509 28 P HA 0.273 nan 4.420 nan 0.000 0.274 28 P C -0.857 176.422 177.300 -0.035 0.000 1.246 28 P CA -0.762 62.323 63.100 -0.025 0.000 0.795 28 P CB 1.373 33.078 31.700 0.009 0.000 1.006 29 L N 1.111 122.302 121.223 -0.053 0.000 2.406 29 L HA 0.382 4.722 4.340 -0.001 0.000 0.272 29 L C -0.448 176.422 176.870 0.001 0.000 0.980 29 L CA -0.127 54.684 54.840 -0.048 0.000 0.831 29 L CB 1.571 43.554 42.059 -0.126 0.000 1.253 29 L HN 0.229 nan 8.230 nan 0.000 0.406 30 T N 4.309 118.882 114.554 0.033 0.000 2.799 30 T HA 0.425 4.774 4.350 -0.001 0.000 0.296 30 T C -0.286 174.483 174.700 0.115 0.000 0.947 30 T CA -0.039 62.098 62.100 0.061 0.000 1.141 30 T CB 0.464 69.362 68.868 0.051 0.000 0.891 30 T HN 0.365 nan 8.240 nan 0.000 0.533 31 V N 4.610 124.592 119.914 0.114 0.000 2.444 31 V HA 0.363 4.483 4.120 -0.001 0.000 0.294 31 V C 0.321 176.487 176.094 0.120 0.000 1.022 31 V CA -0.834 61.563 62.300 0.162 0.000 0.850 31 V CB 1.974 33.871 31.823 0.123 0.000 0.992 31 V HN 0.928 nan 8.190 nan 0.000 0.426 32 T N 6.479 121.110 114.554 0.130 0.000 2.795 32 T HA 0.671 5.021 4.350 -0.001 0.000 0.282 32 T C -0.610 174.111 174.700 0.034 0.000 0.980 32 T CA -0.235 61.905 62.100 0.067 0.000 1.012 32 T CB 1.348 70.245 68.868 0.049 0.000 0.936 32 T HN 0.420 nan 8.240 nan 0.000 0.457 33 L N 2.613 123.822 121.223 -0.024 0.000 2.381 33 L HA 0.918 5.257 4.340 -0.001 0.000 0.268 33 L C -0.244 176.511 176.870 -0.192 0.000 0.997 33 L CA -0.020 54.738 54.840 -0.138 0.000 0.818 33 L CB 1.739 43.715 42.059 -0.139 0.000 1.310 33 L HN 0.786 nan 8.230 nan 0.000 0.416 34 G N 2.526 111.107 108.800 -0.365 0.000 2.692 34 G HA2 0.623 4.583 3.960 -0.001 0.000 0.291 34 G HA3 0.623 4.583 3.960 -0.001 0.000 0.291 34 G C -2.056 172.507 174.900 -0.561 0.000 1.423 34 G CA -0.496 44.427 45.100 -0.295 0.000 0.843 34 G HN 0.375 nan 8.290 nan 0.000 0.486 35 F N 0.132 119.996 119.950 -0.142 0.000 2.520 35 F HA 0.557 5.083 4.527 -0.001 0.000 0.322 35 F C 0.382 176.145 175.800 -0.061 0.000 1.103 35 F CA -0.659 57.247 58.000 -0.157 0.000 0.926 35 F CB 3.064 41.879 39.000 -0.309 0.000 1.154 35 F HN 0.231 nan 8.300 nan 0.000 0.453 36 T N 4.580 119.230 114.554 0.160 0.000 2.801 36 T HA 0.334 4.684 4.350 -0.001 0.000 0.306 36 T C -0.702 174.037 174.700 0.064 0.000 1.020 36 T CA -0.385 61.770 62.100 0.093 0.000 0.948 36 T CB 0.587 69.504 68.868 0.082 0.000 0.962 36 T HN 0.307 nan 8.240 nan 0.000 0.465 37 L N 4.021 125.299 121.223 0.093 0.000 2.315 37 L HA 0.316 4.656 4.340 -0.001 0.000 0.283 37 L C 1.290 178.246 176.870 0.143 0.000 1.089 37 L CA 0.408 55.335 54.840 0.146 0.000 0.833 37 L CB 0.926 43.078 42.059 0.156 0.000 1.170 37 L HN 0.671 nan 8.230 nan 0.000 0.442 38 Q N 1.952 121.744 119.800 -0.012 0.000 2.226 38 Q HA 0.100 4.440 4.340 -0.001 0.000 0.199 38 Q C -0.535 175.278 176.000 -0.311 0.000 0.945 38 Q CA 0.599 56.296 55.803 -0.177 0.000 0.861 38 Q CB 0.607 29.146 28.738 -0.331 0.000 0.953 38 Q HN 0.771 nan 8.270 nan 0.000 0.490 39 D N -1.016 119.295 120.400 -0.148 0.000 2.836 39 D HA 0.239 4.879 4.640 -0.001 0.000 0.215 39 D C -1.515 174.840 176.300 0.090 0.000 1.255 39 D CA -0.393 53.492 54.000 -0.193 0.000 0.822 39 D CB 1.368 42.080 40.800 -0.147 0.000 1.656 39 D HN 0.093 nan 8.370 nan 0.000 0.511 40 I N 4.208 124.904 120.570 0.210 0.000 2.291 40 I HA 0.128 4.297 4.170 -0.001 0.000 0.292 40 I C 1.404 177.618 176.117 0.162 0.000 1.064 40 I CA -0.498 60.858 61.300 0.092 0.000 1.269 40 I CB 1.375 39.311 38.000 -0.107 0.000 1.418 40 I HN 0.293 nan 8.210 nan 0.000 0.485 41 V N 5.348 125.322 119.914 0.099 0.000 2.407 41 V HA -0.043 4.076 4.120 -0.001 0.000 0.245 41 V C 0.857 177.064 176.094 0.189 0.000 1.041 41 V CA 1.396 63.771 62.300 0.126 0.000 1.040 41 V CB -0.355 31.503 31.823 0.058 0.000 0.671 41 V HN 0.696 nan 8.190 nan 0.000 0.455 42 K N -0.554 119.914 120.400 0.113 0.000 2.543 42 K HA 0.642 4.961 4.320 -0.001 0.000 0.255 42 K C -1.746 174.846 176.600 -0.013 0.000 0.934 42 K CA -0.261 56.096 56.287 0.117 0.000 0.810 42 K CB 2.175 34.716 32.500 0.068 0.000 1.315 42 K HN 0.124 nan 8.250 nan 0.000 0.433 43 A N 3.183 126.024 122.820 0.036 0.000 2.375 43 A HA 0.302 4.622 4.320 -0.001 0.000 0.291 43 A C -1.502 176.109 177.584 0.045 0.000 1.160 43 A CA -0.611 51.406 52.037 -0.033 0.000 0.747 43 A CB 1.055 19.996 19.000 -0.099 0.000 1.170 43 A HN 0.652 nan 8.150 nan 0.000 0.458 44 D N 2.820 123.220 120.400 -0.001 0.000 2.443 44 D HA 0.236 4.875 4.640 -0.001 0.000 0.221 44 D C 1.197 177.496 176.300 -0.002 0.000 1.097 44 D CA 0.305 54.311 54.000 0.009 0.000 0.865 44 D CB 1.190 41.986 40.800 -0.006 0.000 1.034 44 D HN 0.433 nan 8.370 nan 0.000 0.511 45 S N 1.352 117.061 115.700 0.016 0.000 2.561 45 S HA -0.111 4.359 4.470 -0.001 0.000 0.225 45 S C 1.583 176.182 174.600 -0.000 0.000 0.977 45 S CA 0.565 58.769 58.200 0.007 0.000 0.926 45 S CB -0.088 63.123 63.200 0.019 0.000 0.769 45 S HN 0.349 nan 8.310 nan 0.000 0.533 46 S N 1.147 116.847 115.700 0.001 0.000 2.503 46 S HA 0.036 4.506 4.470 -0.001 0.000 0.215 46 S C 1.563 176.159 174.600 -0.007 0.000 1.003 46 S CA 0.518 58.717 58.200 -0.001 0.000 0.910 46 S CB -0.459 62.743 63.200 0.004 0.000 0.790 46 S HN 0.692 nan 8.310 nan 0.000 0.514 47 T N -1.882 112.664 114.554 -0.014 0.000 3.040 47 T HA 0.288 4.637 4.350 -0.001 0.000 0.266 47 T C 0.146 174.826 174.700 -0.034 0.000 1.005 47 T CA -0.268 61.820 62.100 -0.020 0.000 0.906 47 T CB -0.413 68.444 68.868 -0.019 0.000 1.082 47 T HN 0.186 nan 8.240 nan 0.000 0.531 48 N N 2.240 120.916 118.700 -0.041 0.000 2.714 48 N HA -0.128 4.612 4.740 -0.001 0.000 0.253 48 N C -0.949 174.493 175.510 -0.112 0.000 1.024 48 N CA 0.861 53.872 53.050 -0.065 0.000 0.726 48 N CB -1.188 37.270 38.487 -0.049 0.000 0.908 48 N HN 0.763 nan 8.380 nan 0.000 0.542 49 E N -0.626 119.500 120.200 -0.122 0.000 2.222 49 E HA 0.651 5.001 4.350 -0.001 0.000 0.267 49 E C -0.486 175.980 176.600 -0.224 0.000 0.884 49 E CA -0.848 55.444 56.400 -0.179 0.000 0.764 49 E CB 2.343 31.985 29.700 -0.098 0.000 1.169 49 E HN -0.053 nan 8.360 nan 0.000 0.413 50 V N 2.195 121.874 119.914 -0.391 0.000 2.769 50 V HA 0.329 4.449 4.120 -0.001 0.000 0.312 50 V C -1.014 174.987 176.094 -0.155 0.000 1.061 50 V CA -0.881 61.224 62.300 -0.325 0.000 0.931 50 V CB 2.282 33.831 31.823 -0.458 0.000 1.010 50 V HN 0.639 nan 8.190 nan 0.000 0.433 51 D N 2.836 123.208 120.400 -0.047 0.000 2.278 51 D HA 0.686 5.325 4.640 -0.001 0.000 0.245 51 D C -1.018 175.335 176.300 0.088 0.000 1.052 51 D CA -0.210 53.823 54.000 0.055 0.000 0.834 51 D CB 1.981 42.800 40.800 0.032 0.000 1.194 51 D HN 0.123 nan 8.370 nan 0.000 0.481 52 L N 1.922 123.247 121.223 0.169 0.000 2.365 52 L HA 0.503 4.843 4.340 -0.001 0.000 0.273 52 L C -0.734 176.193 176.870 0.096 0.000 1.000 52 L CA -0.983 53.969 54.840 0.187 0.000 0.819 52 L CB 2.191 44.458 42.059 0.345 0.000 1.284 52 L HN 0.141 nan 8.230 nan 0.000 0.418 53 V N 4.446 124.387 119.914 0.045 0.000 2.417 53 V HA 0.611 4.730 4.120 -0.001 0.000 0.291 53 V C -0.906 175.176 176.094 -0.021 0.000 1.024 53 V CA -0.623 61.626 62.300 -0.085 0.000 0.861 53 V CB 1.127 32.893 31.823 -0.096 0.000 0.985 53 V HN 0.712 nan 8.190 nan 0.000 0.436 54 Y N 3.227 123.526 120.300 -0.003 0.000 2.655 54 Y HA 0.803 5.353 4.550 0.000 0.000 0.336 54 Y C -1.823 174.128 175.900 0.085 0.000 1.154 54 Y CA -1.946 56.135 58.100 -0.032 0.000 1.055 54 Y CB 1.240 39.750 38.460 0.083 0.000 1.295 54 Y HN 0.403 nan 8.280 nan 0.000 0.465 55 Y N 0.937 121.390 120.300 0.255 0.000 2.331 55 Y HA 0.411 4.960 4.550 -0.001 0.000 0.338 55 Y C -0.087 175.874 175.900 0.101 0.000 0.992 55 Y CA -1.935 56.224 58.100 0.097 0.000 1.121 55 Y CB 1.667 40.132 38.460 0.009 0.000 1.184 55 Y HN 0.740 nan 8.280 nan 0.000 0.469 56 E N 3.665 123.945 120.200 0.132 0.000 2.063 56 E HA 0.181 4.530 4.350 -0.001 0.000 0.265 56 E C -0.905 175.510 176.600 -0.308 0.000 0.919 56 E CA -0.588 55.660 56.400 -0.254 0.000 0.756 56 E CB 0.678 30.268 29.700 -0.183 0.000 1.120 56 E HN 0.728 nan 8.360 nan 0.000 0.414 57 Q N 3.745 123.356 119.800 -0.315 0.000 2.288 57 Q HA 0.113 4.453 4.340 -0.001 0.000 0.258 57 Q C -0.963 174.941 176.000 -0.160 0.000 0.957 57 Q CA 0.055 55.739 55.803 -0.198 0.000 0.919 57 Q CB 0.853 29.511 28.738 -0.133 0.000 1.185 57 Q HN 0.555 nan 8.270 nan 0.000 0.408 58 Q N 3.485 123.276 119.800 -0.015 0.000 2.323 58 Q HA 0.540 4.880 4.340 -0.001 0.000 0.271 58 Q C -1.276 174.903 176.000 0.299 0.000 1.048 58 Q CA -0.665 55.249 55.803 0.186 0.000 0.792 58 Q CB 2.676 31.623 28.738 0.349 0.000 1.280 58 Q HN 0.449 nan 8.270 nan 0.000 0.441 59 R N 2.229 122.930 120.500 0.335 0.000 2.533 59 R HA 0.590 4.930 4.340 -0.001 0.000 0.288 59 R C -1.983 174.545 176.300 0.380 0.000 1.039 59 R CA -0.402 55.808 56.100 0.185 0.000 0.909 59 R CB 1.298 31.620 30.300 0.037 0.000 1.195 59 R HN 0.740 nan 8.270 nan 0.000 0.438 60 W N 2.062 123.375 121.300 0.022 0.000 3.018 60 W HA 0.599 5.259 4.660 -0.001 0.000 0.352 60 W C -1.834 174.656 176.519 -0.049 0.000 1.230 60 W CA -1.107 56.242 57.345 0.007 0.000 1.162 60 W CB 1.045 30.552 29.460 0.078 0.000 1.483 60 W HN 0.341 nan 8.180 nan 0.000 0.584 61 K N 1.784 122.214 120.400 0.050 0.000 2.482 61 K HA 0.668 4.988 4.320 -0.001 0.000 0.251 61 K C -1.916 174.622 176.600 -0.104 0.000 0.936 61 K CA -0.610 55.614 56.287 -0.105 0.000 0.791 61 K CB 1.614 34.059 32.500 -0.092 0.000 1.213 61 K HN 0.741 nan 8.250 nan 0.000 0.428 62 L N 3.585 124.711 121.223 -0.161 0.000 2.408 62 L HA 0.372 4.712 4.340 -0.001 0.000 0.268 62 L C 0.804 177.596 176.870 -0.131 0.000 0.986 62 L CA -1.041 53.675 54.840 -0.206 0.000 0.820 62 L CB 1.854 43.725 42.059 -0.312 0.000 1.303 62 L HN 0.679 nan 8.230 nan 0.000 0.411 63 N N 0.548 119.187 118.700 -0.102 0.000 2.381 63 N HA -0.128 4.611 4.740 -0.001 0.000 0.182 63 N C 1.619 177.123 175.510 -0.011 0.000 1.025 63 N CA 1.435 54.457 53.050 -0.047 0.000 0.888 63 N CB 0.155 38.625 38.487 -0.029 0.000 0.965 63 N HN 0.727 nan 8.380 nan 0.000 0.438 64 S N -0.309 115.380 115.700 -0.018 0.000 2.562 64 S HA 0.114 4.584 4.470 -0.001 0.000 0.221 64 S C 1.328 175.949 174.600 0.036 0.000 0.975 64 S CA 0.103 58.315 58.200 0.019 0.000 0.918 64 S CB -0.102 63.118 63.200 0.034 0.000 0.772 64 S HN 0.206 nan 8.310 nan 0.000 0.531 65 L N 0.707 121.953 121.223 0.038 0.000 2.965 65 L HA 0.467 4.807 4.340 -0.001 0.000 0.254 65 L C 0.119 177.134 176.870 0.241 0.000 1.220 65 L CA -0.123 54.796 54.840 0.132 0.000 1.023 65 L CB 0.019 42.115 42.059 0.062 0.000 1.355 65 L HN 0.274 nan 8.230 nan 0.000 0.545 66 M N 0.475 120.171 119.600 0.161 0.000 2.367 66 M HA 0.383 4.863 4.480 -0.001 0.000 0.339 66 M C -1.016 175.473 176.300 0.315 0.000 1.177 66 M CA -0.330 55.028 55.300 0.096 0.000 1.068 66 M CB 1.560 34.160 32.600 0.002 0.000 1.602 66 M HN 0.144 nan 8.290 nan 0.000 0.457 67 W N 0.944 122.315 121.300 0.120 0.000 3.248 67 W HA 0.451 5.111 4.660 -0.000 0.000 0.311 67 W C -1.931 174.714 176.519 0.209 0.000 1.258 67 W CA -0.984 56.462 57.345 0.169 0.000 1.191 67 W CB 0.361 29.874 29.460 0.087 0.000 1.389 67 W HN 0.433 nan 8.180 nan 0.000 0.561 68 D N 3.268 123.923 120.400 0.425 0.000 2.336 68 D HA 0.304 4.943 4.640 -0.001 0.000 0.249 68 D C -1.354 175.222 176.300 0.459 0.000 1.213 68 D CA -2.311 51.843 54.000 0.258 0.000 0.870 68 D CB 1.786 42.689 40.800 0.172 0.000 1.076 68 D HN 0.099 nan 8.370 nan 0.000 0.483 69 P HA -0.129 nan 4.420 nan 0.000 0.217 69 P C 0.734 178.172 177.300 0.231 0.000 1.148 69 P CA 1.088 64.376 63.100 0.313 0.000 0.828 69 P CB 0.208 31.892 31.700 -0.028 0.000 0.783 70 N N -0.498 118.273 118.700 0.118 0.000 2.149 70 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 70 N C 1.369 176.890 175.510 0.019 0.000 1.019 70 N CA 1.021 54.105 53.050 0.056 0.000 0.857 70 N CB -0.290 38.211 38.487 0.024 0.000 0.997 70 N HN 0.303 nan 8.380 nan 0.000 0.426 71 E N -1.067 119.117 120.200 -0.026 0.000 2.479 71 E HA 0.006 4.356 4.350 -0.001 0.000 0.193 71 E C -0.425 175.876 176.600 -0.499 0.000 1.049 71 E CA 0.166 56.407 56.400 -0.266 0.000 0.870 71 E CB 0.408 29.890 29.700 -0.364 0.000 0.944 71 E HN 0.498 nan 8.360 nan 0.000 0.492 72 Y N -0.281 120.066 120.300 0.078 0.000 2.634 72 Y HA 0.298 4.848 4.550 -0.000 0.000 0.292 72 Y C 0.953 176.883 175.900 0.050 0.000 0.996 72 Y CA -0.488 57.631 58.100 0.031 0.000 1.165 72 Y CB 1.054 39.494 38.460 -0.034 0.000 1.194 72 Y HN 0.012 nan 8.280 nan 0.000 0.585 73 G N 1.461 110.340 108.800 0.132 0.000 2.341 73 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.292 73 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.292 73 G C 0.522 175.493 174.900 0.119 0.000 1.021 73 G CA 0.711 45.878 45.100 0.111 0.000 0.905 73 G HN 0.622 nan 8.290 nan 0.000 0.508 74 N N -2.275 116.505 118.700 0.134 0.000 2.800 74 N HA -0.183 4.557 4.740 -0.001 0.000 0.250 74 N C 0.609 176.212 175.510 0.154 0.000 1.078 74 N CA 1.485 54.604 53.050 0.114 0.000 0.804 74 N CB -1.245 37.280 38.487 0.064 0.000 1.135 74 N HN 0.763 nan 8.380 nan 0.000 0.565 75 I N 1.256 121.968 120.570 0.236 0.000 2.533 75 I HA -0.022 4.148 4.170 -0.001 0.000 0.284 75 I C 1.840 178.240 176.117 0.472 0.000 1.109 75 I CA 0.663 62.134 61.300 0.284 0.000 1.412 75 I CB 0.805 38.931 38.000 0.209 0.000 1.396 75 I HN 0.171 nan 8.210 nan 0.000 0.543 76 T N 0.263 115.038 114.554 0.369 0.000 3.001 76 T HA 0.234 4.584 4.350 -0.001 0.000 0.251 76 T C -0.130 174.856 174.700 0.477 0.000 1.040 76 T CA -0.148 62.155 62.100 0.339 0.000 0.985 76 T CB -0.205 68.764 68.868 0.168 0.000 1.011 76 T HN 0.730 nan 8.240 nan 0.000 0.509 77 D N 0.346 121.052 120.400 0.511 0.000 2.653 77 D HA 0.563 5.202 4.640 -0.001 0.000 0.258 77 D C -0.844 175.688 176.300 0.385 0.000 1.252 77 D CA -1.103 53.141 54.000 0.405 0.000 0.777 77 D CB 0.871 41.765 40.800 0.156 0.000 1.339 77 D HN 0.266 nan 8.370 nan 0.000 0.422 78 F N -2.563 117.488 119.950 0.167 0.000 2.745 78 F HA 0.790 5.316 4.527 -0.001 0.000 0.316 78 F C -1.447 174.380 175.800 0.046 0.000 1.155 78 F CA -1.253 56.779 58.000 0.054 0.000 0.937 78 F CB 1.211 40.187 39.000 -0.040 0.000 1.361 78 F HN 0.212 nan 8.300 nan 0.000 0.472 79 R N 0.802 121.481 120.500 0.298 0.000 2.664 79 R HA 0.716 5.056 4.340 -0.001 0.000 0.286 79 R C -1.100 175.377 176.300 0.296 0.000 0.967 79 R CA -0.774 55.419 56.100 0.154 0.000 0.933 79 R CB 1.446 31.799 30.300 0.090 0.000 1.146 79 R HN 0.926 nan 8.270 nan 0.000 0.468 80 T N -0.415 114.243 114.554 0.174 0.000 2.916 80 T HA 0.231 4.581 4.350 -0.001 0.000 0.305 80 T C -0.698 174.052 174.700 0.083 0.000 1.119 80 T CA -0.420 61.797 62.100 0.195 0.000 1.008 80 T CB 1.272 70.403 68.868 0.438 0.000 1.129 80 T HN 0.547 nan 8.240 nan 0.000 0.480 81 S N 2.676 118.402 115.700 0.044 0.000 2.549 81 S HA 0.382 4.852 4.470 -0.001 0.000 0.286 81 S C 1.695 176.296 174.600 0.002 0.000 1.314 81 S CA 0.133 58.343 58.200 0.016 0.000 1.062 81 S CB 0.375 63.576 63.200 0.001 0.000 0.865 81 S HN 0.944 nan 8.310 nan 0.000 0.498 82 A N 4.467 127.238 122.820 -0.083 0.000 2.125 82 A HA 0.149 4.469 4.320 -0.001 0.000 0.219 82 A C 2.233 179.755 177.584 -0.102 0.000 1.156 82 A CA 1.546 53.448 52.037 -0.226 0.000 0.671 82 A CB -1.068 17.603 19.000 -0.549 0.000 0.794 82 A HN 1.286 nan 8.150 nan 0.000 0.459 83 A N -0.423 122.382 122.820 -0.025 0.000 2.067 83 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 83 A C 1.315 178.941 177.584 0.069 0.000 1.156 83 A CA 1.385 53.429 52.037 0.012 0.000 0.683 83 A CB -0.194 18.816 19.000 0.016 0.000 0.808 83 A HN 0.378 nan 8.150 nan 0.000 0.455 84 D N -0.435 120.036 120.400 0.118 0.000 2.339 84 D HA 0.212 4.852 4.640 -0.001 0.000 0.217 84 D C 0.506 177.010 176.300 0.339 0.000 1.050 84 D CA 0.372 54.513 54.000 0.234 0.000 0.856 84 D CB 0.097 41.042 40.800 0.241 0.000 0.922 84 D HN 0.708 nan 8.370 nan 0.000 0.518 85 I N -4.948 115.770 120.570 0.246 0.000 3.074 85 I HA 0.499 4.668 4.170 -0.001 0.000 0.310 85 I C -0.665 175.616 176.117 0.273 0.000 1.153 85 I CA -1.589 59.873 61.300 0.270 0.000 0.993 85 I CB 1.717 39.883 38.000 0.278 0.000 1.237 85 I HN -0.237 nan 8.210 nan 0.000 0.443 86 W N 3.708 125.122 121.300 0.190 0.000 2.170 86 W HA 0.507 5.167 4.660 0.000 0.000 0.342 86 W C -0.451 176.154 176.519 0.143 0.000 1.294 86 W CA 1.049 58.495 57.345 0.168 0.000 1.246 86 W CB 0.808 30.423 29.460 0.258 0.000 1.156 86 W HN 0.789 nan 8.180 nan 0.000 0.572 87 T N 4.185 118.151 114.554 -0.981 0.000 2.916 87 T HA 0.457 4.807 4.350 -0.001 0.000 0.305 87 T C -2.722 170.890 174.700 -1.813 0.000 1.119 87 T CA -2.024 59.400 62.100 -1.127 0.000 1.008 87 T CB 1.567 70.149 68.868 -0.477 0.000 1.129 87 T HN 0.308 nan 8.240 nan 0.000 0.480 88 P HA 0.204 nan 4.420 nan 0.000 0.271 88 P C -0.216 176.877 177.300 -0.346 0.000 1.216 88 P CA -0.110 62.468 63.100 -0.869 0.000 0.771 88 P CB 0.503 31.919 31.700 -0.472 0.000 0.864 89 D N 3.264 123.615 120.400 -0.081 0.000 3.032 89 D HA 0.031 4.670 4.640 -0.001 0.000 0.241 89 D C 0.222 176.620 176.300 0.163 0.000 1.196 89 D CA -0.255 53.783 54.000 0.063 0.000 0.927 89 D CB -0.525 40.374 40.800 0.165 0.000 1.129 89 D HN 0.107 nan 8.370 nan 0.000 0.458 90 I N 1.441 122.081 120.570 0.116 0.000 2.587 90 I HA 0.079 4.249 4.170 -0.001 0.000 0.284 90 I C 0.516 176.763 176.117 0.216 0.000 1.134 90 I CA 0.259 61.665 61.300 0.177 0.000 1.410 90 I CB 0.012 38.087 38.000 0.124 0.000 1.392 90 I HN 0.018 nan 8.210 nan 0.000 0.545 91 T N 4.717 119.425 114.554 0.257 0.000 2.893 91 T HA 0.644 4.993 4.350 -0.001 0.000 0.291 91 T C 0.083 174.834 174.700 0.085 0.000 1.028 91 T CA -0.679 61.540 62.100 0.198 0.000 0.995 91 T CB 2.099 71.085 68.868 0.196 0.000 1.051 91 T HN 0.680 nan 8.240 nan 0.000 0.470 92 A N 1.214 123.996 122.820 -0.063 0.000 2.440 92 A HA 0.448 4.767 4.320 -0.001 0.000 0.251 92 A C 0.168 177.713 177.584 -0.066 0.000 1.089 92 A CA -0.211 51.528 52.037 -0.496 0.000 0.779 92 A CB -0.121 18.578 19.000 -0.502 0.000 1.022 92 A HN 0.892 nan 8.150 nan 0.000 0.492 93 Y N 1.384 121.578 120.300 -0.177 0.000 2.519 93 Y HA 0.026 4.575 4.550 -0.001 0.000 0.287 93 Y C 1.854 177.768 175.900 0.023 0.000 1.128 93 Y CA 0.852 58.973 58.100 0.035 0.000 1.282 93 Y CB -0.009 38.481 38.460 0.051 0.000 1.027 93 Y HN 0.724 nan 8.280 nan 0.000 0.551 94 S N -1.564 114.198 115.700 0.104 0.000 2.902 94 S HA 0.209 4.678 4.470 -0.001 0.000 0.250 94 S C 0.256 174.925 174.600 0.115 0.000 1.046 94 S CA -0.456 57.810 58.200 0.110 0.000 1.069 94 S CB -0.505 62.772 63.200 0.129 0.000 0.967 94 S HN 0.148 nan 8.310 nan 0.000 0.530 95 S N 1.486 117.228 115.700 0.071 0.000 2.585 95 S HA 0.357 4.827 4.470 -0.001 0.000 0.273 95 S C 1.019 175.658 174.600 0.065 0.000 1.339 95 S CA 0.383 58.637 58.200 0.089 0.000 1.028 95 S CB 0.945 64.175 63.200 0.050 0.000 0.906 95 S HN 0.622 nan 8.310 nan 0.000 0.528 96 T N -0.451 114.141 114.554 0.063 0.000 3.010 96 T HA 0.391 4.741 4.350 -0.001 0.000 0.257 96 T C 0.431 175.143 174.700 0.020 0.000 1.020 96 T CA -0.496 61.623 62.100 0.032 0.000 0.938 96 T CB -0.146 68.732 68.868 0.017 0.000 1.049 96 T HN 0.693 nan 8.240 nan 0.000 0.522 97 R N 1.026 121.542 120.500 0.027 0.000 2.740 97 R HA 0.544 4.884 4.340 -0.001 0.000 0.273 97 R C -3.199 173.109 176.300 0.013 0.000 0.998 97 R CA -2.125 53.984 56.100 0.016 0.000 0.900 97 R CB 1.247 31.558 30.300 0.019 0.000 1.223 97 R HN 0.039 nan 8.270 nan 0.000 0.466 98 P HA -0.025 nan 4.420 nan 0.000 0.265 98 P C -0.305 177.003 177.300 0.012 0.000 1.193 98 P CA -0.252 62.845 63.100 -0.005 0.000 0.765 98 P CB 0.555 32.247 31.700 -0.013 0.000 0.823 99 V N 3.872 123.799 119.914 0.023 0.000 2.872 99 V HA -0.046 4.074 4.120 -0.001 0.000 0.307 99 V C 0.098 176.202 176.094 0.016 0.000 1.072 99 V CA 0.549 62.874 62.300 0.041 0.000 1.148 99 V CB 0.203 32.077 31.823 0.084 0.000 0.954 99 V HN 0.473 nan 8.190 nan 0.000 0.490 100 Q N 4.538 124.338 119.800 0.000 0.000 2.341 100 Q HA 0.453 4.793 4.340 -0.001 0.000 0.268 100 Q C -0.959 175.021 176.000 -0.033 0.000 1.013 100 Q CA -0.674 55.121 55.803 -0.013 0.000 0.798 100 Q CB 2.109 30.838 28.738 -0.016 0.000 1.253 100 Q HN 0.650 nan 8.270 nan 0.000 0.457 101 V N 4.774 124.677 119.914 -0.017 0.000 2.555 101 V HA 0.056 4.176 4.120 -0.001 0.000 0.286 101 V C 0.902 176.980 176.094 -0.026 0.000 1.044 101 V CA 0.347 62.634 62.300 -0.022 0.000 1.026 101 V CB 0.681 32.511 31.823 0.012 0.000 0.981 101 V HN 0.800 nan 8.190 nan 0.000 0.480 102 L N 3.638 124.837 121.223 -0.041 0.000 2.664 102 L HA 0.223 4.562 4.340 -0.001 0.000 0.233 102 L C 0.880 177.730 176.870 -0.033 0.000 1.113 102 L CA 0.188 55.008 54.840 -0.034 0.000 0.896 102 L CB 0.393 42.431 42.059 -0.034 0.000 1.163 102 L HN 0.773 nan 8.230 nan 0.000 0.497 103 S N -1.035 114.641 115.700 -0.040 0.000 2.638 103 S HA 0.701 5.171 4.470 -0.001 0.000 0.302 103 S C -2.773 171.824 174.600 -0.004 0.000 1.096 103 S CA -1.505 56.667 58.200 -0.046 0.000 0.953 103 S CB 1.472 64.609 63.200 -0.105 0.000 1.107 103 S HN -0.211 nan 8.310 nan 0.000 0.503 104 P HA 0.241 nan 4.420 nan 0.000 0.271 104 P C -0.792 176.566 177.300 0.096 0.000 1.220 104 P CA -0.266 62.856 63.100 0.037 0.000 0.768 104 P CB 0.252 31.965 31.700 0.021 0.000 0.848 105 Q N 3.099 122.973 119.800 0.123 0.000 2.815 105 Q HA 0.235 4.575 4.340 -0.001 0.000 0.235 105 Q C -0.184 175.901 176.000 0.141 0.000 1.354 105 Q CA 0.502 56.437 55.803 0.219 0.000 0.953 105 Q CB -0.452 28.383 28.738 0.162 0.000 1.613 105 Q HN 0.507 nan 8.270 nan 0.000 0.572 106 I N 0.727 121.416 120.570 0.198 0.000 2.499 106 I HA 0.485 4.654 4.170 -0.001 0.000 0.288 106 I C -0.306 175.898 176.117 0.145 0.000 1.048 106 I CA -0.963 60.398 61.300 0.102 0.000 1.062 106 I CB 1.984 40.025 38.000 0.068 0.000 1.238 106 I HN 0.239 nan 8.210 nan 0.000 0.426 107 A N 5.946 128.783 122.820 0.028 0.000 2.295 107 A HA 0.791 5.110 4.320 -0.001 0.000 0.318 107 A C -0.496 177.054 177.584 -0.057 0.000 1.134 107 A CA -0.503 51.539 52.037 0.007 0.000 0.827 107 A CB 1.200 20.122 19.000 -0.130 0.000 1.136 107 A HN 0.447 nan 8.150 nan 0.000 0.493 108 V N 2.184 122.038 119.914 -0.099 0.000 2.383 108 V HA 0.369 4.489 4.120 -0.001 0.000 0.275 108 V C -0.287 175.636 176.094 -0.286 0.000 1.036 108 V CA -0.359 61.842 62.300 -0.165 0.000 0.889 108 V CB 1.088 32.845 31.823 -0.111 0.000 0.985 108 V HN 0.571 nan 8.190 nan 0.000 0.459 109 V N 4.414 124.066 119.914 -0.436 0.000 2.384 109 V HA 0.456 4.576 4.120 -0.001 0.000 0.287 109 V C 0.377 176.313 176.094 -0.263 0.000 1.020 109 V CA -0.228 61.781 62.300 -0.486 0.000 0.850 109 V CB 1.826 33.172 31.823 -0.795 0.000 0.987 109 V HN 0.926 nan 8.190 nan 0.000 0.436 110 T N 2.504 116.940 114.554 -0.197 0.000 2.943 110 T HA 0.286 4.636 4.350 -0.001 0.000 0.284 110 T C 1.145 175.543 174.700 -0.503 0.000 1.015 110 T CA -0.049 61.931 62.100 -0.200 0.000 1.042 110 T CB 1.100 69.813 68.868 -0.258 0.000 1.055 110 T HN 0.993 nan 8.240 nan 0.000 0.500 111 H N 0.266 118.809 119.070 -0.880 0.000 2.491 111 H HA -0.026 4.530 4.556 -0.001 0.000 0.290 111 H C 1.306 176.127 175.328 -0.846 0.000 1.050 111 H CA 1.752 56.785 56.048 -1.691 0.000 1.309 111 H CB -0.266 28.550 29.762 -1.577 0.000 1.392 111 H HN 0.602 nan 8.280 nan 0.000 0.554 112 D N -0.595 119.222 120.400 -0.971 0.000 2.363 112 D HA 0.078 4.717 4.640 -0.001 0.000 0.226 112 D C 1.754 177.846 176.300 -0.347 0.000 1.020 112 D CA 0.614 54.276 54.000 -0.563 0.000 0.892 112 D CB -0.181 40.314 40.800 -0.508 0.000 0.900 112 D HN 0.617 nan 8.370 nan 0.000 0.531 113 G N -0.813 107.787 108.800 -0.333 0.000 2.175 113 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 113 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 113 G C 0.352 175.104 174.900 -0.246 0.000 0.982 113 G CA 0.076 45.051 45.100 -0.207 0.000 0.641 113 G HN 0.390 nan 8.290 nan 0.000 0.527 114 S N -0.051 115.476 115.700 -0.289 0.000 2.549 114 S HA 0.483 4.952 4.470 -0.001 0.000 0.283 114 S C 0.475 174.835 174.600 -0.400 0.000 1.320 114 S CA 0.071 58.082 58.200 -0.314 0.000 1.058 114 S CB 1.856 64.895 63.200 -0.268 0.000 0.882 114 S HN 0.758 nan 8.310 nan 0.000 0.498 115 V N 4.523 124.074 119.914 -0.605 0.000 2.555 115 V HA 0.532 4.651 4.120 -0.001 0.000 0.302 115 V C -0.263 175.415 176.094 -0.693 0.000 1.038 115 V CA -0.741 61.089 62.300 -0.784 0.000 0.887 115 V CB 1.596 32.614 31.823 -1.341 0.000 0.991 115 V HN 0.855 nan 8.190 nan 0.000 0.434 116 M N 5.831 125.178 119.600 -0.421 0.000 2.190 116 M HA 0.673 5.153 4.480 -0.001 0.000 0.312 116 M C -1.850 174.432 176.300 -0.029 0.000 0.990 116 M CA -0.326 54.848 55.300 -0.210 0.000 0.927 116 M CB 1.391 33.908 32.600 -0.138 0.000 1.571 116 M HN 0.559 nan 8.290 nan 0.000 0.427 117 F N 6.900 126.782 119.950 -0.112 0.000 2.536 117 F HA 0.644 5.170 4.527 -0.001 0.000 0.322 117 F C -1.551 174.254 175.800 0.009 0.000 1.144 117 F CA -1.338 56.663 58.000 0.002 0.000 0.924 117 F CB 1.260 40.368 39.000 0.181 0.000 1.181 117 F HN 0.558 nan 8.300 nan 0.000 0.438 118 I N 8.286 128.650 120.570 -0.342 0.000 2.925 118 I HA 0.216 4.385 4.170 -0.001 0.000 0.296 118 I C -2.453 173.378 176.117 -0.477 0.000 1.413 118 I CA -1.573 59.506 61.300 -0.367 0.000 0.932 118 I CB 0.836 38.710 38.000 -0.210 0.000 1.873 118 I HN 0.298 nan 8.210 nan 0.000 0.619 119 P HA 0.187 nan 4.420 nan 0.000 0.271 119 P C -0.225 176.941 177.300 -0.222 0.000 1.216 119 P CA -0.054 62.769 63.100 -0.462 0.000 0.771 119 P CB 1.375 32.775 31.700 -0.501 0.000 0.864 120 A N 3.910 126.638 122.820 -0.154 0.000 2.331 120 A HA 0.426 4.745 4.320 -0.001 0.000 0.283 120 A C 0.028 177.546 177.584 -0.109 0.000 1.142 120 A CA -0.238 51.793 52.037 -0.010 0.000 0.812 120 A CB 0.274 19.303 19.000 0.048 0.000 1.074 120 A HN 0.592 nan 8.150 nan 0.000 0.497 121 Q N 0.523 120.163 119.800 -0.268 0.000 2.456 121 Q HA 0.515 4.855 4.340 -0.001 0.000 0.283 121 Q C -0.822 174.920 176.000 -0.431 0.000 1.084 121 Q CA -0.838 54.753 55.803 -0.353 0.000 0.801 121 Q CB 2.827 31.348 28.738 -0.361 0.000 1.434 121 Q HN 0.763 nan 8.270 nan 0.000 0.419 122 R N 1.684 122.049 120.500 -0.226 0.000 2.387 122 R HA 0.536 4.876 4.340 -0.001 0.000 0.314 122 R C -1.769 174.509 176.300 -0.038 0.000 0.958 122 R CA -0.641 55.376 56.100 -0.138 0.000 0.846 122 R CB 0.893 31.154 30.300 -0.064 0.000 1.147 122 R HN 0.516 nan 8.270 nan 0.000 0.447 123 L N 2.777 124.036 121.223 0.061 0.000 2.356 123 L HA 0.435 4.774 4.340 -0.001 0.000 0.277 123 L C -1.118 175.894 176.870 0.236 0.000 0.996 123 L CA -0.009 54.950 54.840 0.199 0.000 0.822 123 L CB 2.309 44.606 42.059 0.398 0.000 1.256 123 L HN 0.516 nan 8.230 nan 0.000 0.413 124 S N 5.545 121.355 115.700 0.182 0.000 2.438 124 S HA 0.711 5.181 4.470 -0.001 0.000 0.293 124 S C -0.739 173.997 174.600 0.226 0.000 1.141 124 S CA -0.339 57.955 58.200 0.157 0.000 1.080 124 S CB 0.180 63.417 63.200 0.063 0.000 0.978 124 S HN 0.483 nan 8.310 nan 0.000 0.479 125 F N 0.382 120.333 119.950 0.001 0.000 2.629 125 F HA 0.699 5.226 4.527 -0.001 0.000 0.316 125 F C -0.735 175.060 175.800 -0.009 0.000 1.081 125 F CA -1.673 56.319 58.000 -0.014 0.000 0.954 125 F CB 0.985 39.963 39.000 -0.037 0.000 1.337 125 F HN 0.246 nan 8.300 nan 0.000 0.474 126 M N 3.277 122.868 119.600 -0.015 0.000 2.268 126 M HA 0.352 4.832 4.480 -0.001 0.000 0.349 126 M C -0.708 175.463 176.300 -0.215 0.000 1.485 126 M CA 0.078 55.318 55.300 -0.100 0.000 1.094 126 M CB 0.426 33.041 32.600 0.025 0.000 1.843 126 M HN 0.742 nan 8.290 nan 0.000 0.460 127 c N 3.653 122.078 118.600 -0.293 0.000 3.046 127 c HA 0.371 4.940 4.570 -0.001 0.000 0.388 127 c C -1.508 172.508 174.090 -0.124 0.000 1.041 127 c CA -0.961 55.225 56.329 -0.237 0.000 1.241 127 c CB 1.591 43.785 42.510 -0.527 0.000 1.638 127 c HN 0.884 nan 8.230 nan 0.000 0.539 128 D N 6.245 126.617 120.400 -0.047 0.000 2.396 128 D HA 0.446 5.086 4.640 -0.001 0.000 0.225 128 D C -1.481 174.801 176.300 -0.029 0.000 1.121 128 D CA -1.786 52.194 54.000 -0.034 0.000 0.853 128 D CB 1.538 42.325 40.800 -0.023 0.000 1.043 128 D HN 0.546 nan 8.370 nan 0.000 0.500 129 P HA 0.086 nan 4.420 nan 0.000 0.256 129 P C -0.248 177.005 177.300 -0.078 0.000 1.384 129 P CA -0.284 62.789 63.100 -0.045 0.000 0.879 129 P CB -0.236 31.477 31.700 0.022 0.000 1.403 130 T N 0.785 115.304 114.554 -0.060 0.000 2.905 130 T HA 0.287 4.637 4.350 -0.001 0.000 0.299 130 T C 1.508 176.159 174.700 -0.082 0.000 1.024 130 T CA 1.421 63.489 62.100 -0.053 0.000 1.151 130 T CB -0.206 68.639 68.868 -0.038 0.000 0.987 130 T HN 0.397 nan 8.240 nan 0.000 0.535 131 G N 1.967 110.726 108.800 -0.067 0.000 2.176 131 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.253 131 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.253 131 G C 1.015 175.850 174.900 -0.108 0.000 0.979 131 G CA 0.160 45.213 45.100 -0.078 0.000 0.641 131 G HN 0.707 nan 8.290 nan 0.000 0.530 132 V N 1.692 121.534 119.914 -0.120 0.000 2.720 132 V HA -0.005 4.115 4.120 -0.001 0.000 0.256 132 V C 1.936 178.029 176.094 -0.001 0.000 1.082 132 V CA 2.603 64.830 62.300 -0.121 0.000 1.101 132 V CB -0.114 31.673 31.823 -0.060 0.000 0.693 132 V HN 0.682 nan 8.190 nan 0.000 0.479 133 D N -0.262 120.140 120.400 0.005 0.000 2.561 133 D HA 0.092 4.732 4.640 -0.001 0.000 0.232 133 D C 0.503 176.798 176.300 -0.007 0.000 1.198 133 D CA 0.522 54.529 54.000 0.011 0.000 0.826 133 D CB 0.179 40.990 40.800 0.017 0.000 0.992 133 D HN 0.559 nan 8.370 nan 0.000 0.490 134 S N -1.172 114.514 115.700 -0.022 0.000 2.715 134 S HA 0.345 4.815 4.470 -0.001 0.000 0.307 134 S C 0.981 175.566 174.600 -0.024 0.000 1.119 134 S CA -0.627 57.558 58.200 -0.025 0.000 0.937 134 S CB 2.803 65.982 63.200 -0.034 0.000 1.150 134 S HN -0.059 nan 8.310 nan 0.000 0.521 135 E N 1.037 121.225 120.200 -0.020 0.000 2.031 135 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 135 E C 1.826 178.411 176.600 -0.025 0.000 0.994 135 E CA 2.151 58.541 56.400 -0.017 0.000 0.800 135 E CB -0.451 29.241 29.700 -0.014 0.000 0.752 135 E HN 0.868 nan 8.360 nan 0.000 0.447 136 E N -0.287 119.893 120.200 -0.032 0.000 2.153 136 E HA -0.012 4.337 4.350 -0.001 0.000 0.194 136 E C 1.112 177.674 176.600 -0.064 0.000 0.988 136 E CA 0.720 57.096 56.400 -0.040 0.000 0.811 136 E CB -0.332 29.346 29.700 -0.037 0.000 0.746 136 E HN 0.312 nan 8.360 nan 0.000 0.466 137 G N 0.778 109.526 108.800 -0.087 0.000 2.760 137 G HA2 0.006 3.966 3.960 -0.001 0.000 0.246 137 G HA3 0.006 3.966 3.960 -0.001 0.000 0.246 137 G C -0.261 174.500 174.900 -0.230 0.000 1.359 137 G CA -0.371 44.633 45.100 -0.160 0.000 0.861 137 G HN 0.842 nan 8.290 nan 0.000 0.541 138 A N -0.749 121.803 122.820 -0.447 0.000 2.312 138 A HA 0.901 5.221 4.320 -0.001 0.000 0.328 138 A C 0.348 177.696 177.584 -0.394 0.000 1.158 138 A CA 0.599 52.365 52.037 -0.451 0.000 0.821 138 A CB 1.416 20.072 19.000 -0.575 0.000 1.170 138 A HN 1.552 nan 8.150 nan 0.000 0.490 139 T N 0.995 115.464 114.554 -0.142 0.000 2.797 139 T HA 0.537 4.887 4.350 -0.001 0.000 0.279 139 T C -0.777 173.991 174.700 0.113 0.000 0.991 139 T CA -0.148 61.961 62.100 0.015 0.000 0.979 139 T CB 0.588 69.462 68.868 0.010 0.000 0.943 139 T HN 0.707 nan 8.240 nan 0.000 0.444 140 c N 2.436 121.183 118.600 0.245 0.000 2.898 140 c HA 0.971 5.540 4.570 -0.001 0.000 0.304 140 c C -0.187 174.049 174.090 0.243 0.000 1.237 140 c CA -0.612 55.886 56.329 0.281 0.000 1.529 140 c CB 1.285 44.035 42.510 0.401 0.000 2.021 140 c HN 1.059 nan 8.230 nan 0.000 0.474 141 A N 1.167 124.135 122.820 0.246 0.000 2.449 141 A HA 0.886 5.206 4.320 -0.001 0.000 0.302 141 A C -1.460 176.156 177.584 0.053 0.000 1.048 141 A CA -0.476 51.622 52.037 0.102 0.000 0.708 141 A CB 1.639 20.675 19.000 0.060 0.000 1.274 141 A HN 1.361 nan 8.150 nan 0.000 0.410 142 V N 2.018 121.815 119.914 -0.195 0.000 2.733 142 V HA 0.557 4.677 4.120 -0.001 0.000 0.306 142 V C -1.070 174.821 176.094 -0.338 0.000 1.084 142 V CA -0.709 61.384 62.300 -0.346 0.000 0.905 142 V CB 1.929 33.252 31.823 -0.834 0.000 1.010 142 V HN 0.913 nan 8.190 nan 0.000 0.424 143 K N 5.787 126.014 120.400 -0.287 0.000 2.172 143 K HA 0.611 4.930 4.320 -0.001 0.000 0.276 143 K C -1.366 174.857 176.600 -0.628 0.000 1.013 143 K CA -0.031 56.102 56.287 -0.258 0.000 0.913 143 K CB 1.363 33.843 32.500 -0.034 0.000 1.055 143 K HN 0.552 nan 8.250 nan 0.000 0.461 144 F N 0.499 120.235 119.950 -0.357 0.000 2.508 144 F HA 0.665 5.191 4.527 -0.001 0.000 0.325 144 F C 0.817 176.360 175.800 -0.428 0.000 1.090 144 F CA -0.312 57.469 58.000 -0.365 0.000 0.945 144 F CB 2.423 41.406 39.000 -0.028 0.000 1.156 144 F HN 0.628 nan 8.300 nan 0.000 0.463 145 G N 0.175 108.814 108.800 -0.269 0.000 2.495 145 G HA2 0.383 4.342 3.960 -0.001 0.000 0.294 145 G HA3 0.383 4.342 3.960 -0.001 0.000 0.294 145 G C -1.762 173.301 174.900 0.271 0.000 1.397 145 G CA -0.897 44.212 45.100 0.015 0.000 0.790 145 G HN 0.602 nan 8.290 nan 0.000 0.486 146 S N -0.227 115.686 115.700 0.354 0.000 2.528 146 S HA 0.171 4.641 4.470 -0.001 0.000 0.277 146 S C 1.021 175.918 174.600 0.495 0.000 1.297 146 S CA -0.242 58.203 58.200 0.408 0.000 1.052 146 S CB 0.290 63.734 63.200 0.407 0.000 0.917 146 S HN 0.593 nan 8.310 nan 0.000 0.492 147 W N 4.463 125.906 121.300 0.240 0.000 2.388 147 W HA -0.062 4.598 4.660 0.001 0.000 0.294 147 W C 1.312 177.865 176.519 0.057 0.000 1.212 147 W CA 1.653 59.090 57.345 0.153 0.000 1.271 147 W CB 0.104 29.622 29.460 0.098 0.000 1.126 147 W HN 0.740 nan 8.180 nan 0.000 0.535 148 V N -3.186 116.789 119.914 0.102 0.000 3.380 148 V HA 0.279 4.398 4.120 -0.001 0.000 0.307 148 V C -0.975 174.976 176.094 -0.239 0.000 1.434 148 V CA -0.253 61.954 62.300 -0.155 0.000 1.075 148 V CB -0.908 30.776 31.823 -0.232 0.000 0.954 148 V HN -0.020 nan 8.190 nan 0.000 0.444 149 Y N 1.448 121.843 120.300 0.160 0.000 2.409 149 Y HA 0.754 5.303 4.550 -0.001 0.000 0.343 149 Y C 0.780 176.750 175.900 0.117 0.000 0.973 149 Y CA -0.335 57.847 58.100 0.137 0.000 1.064 149 Y CB 2.117 40.670 38.460 0.154 0.000 1.207 149 Y HN 0.256 nan 8.280 nan 0.000 0.452 150 S N 0.207 116.005 115.700 0.163 0.000 2.686 150 S HA 0.405 4.875 4.470 -0.001 0.000 0.270 150 S C 1.434 175.965 174.600 -0.116 0.000 1.194 150 S CA -0.199 57.877 58.200 -0.206 0.000 0.990 150 S CB 0.970 63.727 63.200 -0.738 0.000 1.029 150 S HN 0.929 nan 8.310 nan 0.000 0.560 151 G N -0.540 108.090 108.800 -0.282 0.000 2.535 151 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.218 151 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.218 151 G C 0.573 175.487 174.900 0.024 0.000 1.122 151 G CA 0.190 45.209 45.100 -0.135 0.000 0.769 151 G HN 0.571 nan 8.290 nan 0.000 0.549 152 F N 0.309 120.198 119.950 -0.100 0.000 2.710 152 F HA 0.264 4.790 4.527 -0.001 0.000 0.298 152 F C 2.190 177.972 175.800 -0.030 0.000 1.137 152 F CA 0.096 58.063 58.000 -0.056 0.000 1.444 152 F CB 0.295 39.261 39.000 -0.055 0.000 1.111 152 F HN 0.232 nan 8.300 nan 0.000 0.580 153 E N -0.805 119.491 120.200 0.160 0.000 2.378 153 E HA 0.285 4.634 4.350 -0.001 0.000 0.200 153 E C 0.147 176.724 176.600 -0.039 0.000 0.882 153 E CA 0.300 56.741 56.400 0.068 0.000 1.061 153 E CB 0.840 30.644 29.700 0.174 0.000 1.049 153 E HN 0.015 nan 8.360 nan 0.000 0.494 154 I N 2.141 122.716 120.570 0.008 0.000 2.382 154 I HA 0.159 4.328 4.170 -0.001 0.000 0.285 154 I C -0.893 175.255 176.117 0.051 0.000 1.007 154 I CA -0.633 60.672 61.300 0.009 0.000 1.142 154 I CB 1.400 39.425 38.000 0.041 0.000 1.289 154 I HN -0.011 nan 8.210 nan 0.000 0.453 155 D N 7.532 127.960 120.400 0.046 0.000 2.470 155 D HA 0.118 4.758 4.640 -0.001 0.000 0.226 155 D C -0.404 175.932 176.300 0.058 0.000 1.196 155 D CA -0.370 53.661 54.000 0.051 0.000 0.979 155 D CB 0.455 41.285 40.800 0.051 0.000 1.059 155 D HN 0.184 nan 8.370 nan 0.000 0.515 156 L N 3.451 124.714 121.223 0.067 0.000 2.456 156 L HA 0.314 4.654 4.340 -0.001 0.000 0.272 156 L C 0.047 176.953 176.870 0.060 0.000 1.189 156 L CA 0.656 55.540 54.840 0.073 0.000 0.846 156 L CB 0.386 42.501 42.059 0.092 0.000 1.111 156 L HN 0.327 nan 8.230 nan 0.000 0.475 157 K N 1.029 121.463 120.400 0.056 0.000 2.575 157 K HA 0.611 4.931 4.320 -0.001 0.000 0.279 157 K C -1.238 175.383 176.600 0.035 0.000 0.969 157 K CA -0.475 55.839 56.287 0.045 0.000 0.868 157 K CB 1.759 34.285 32.500 0.044 0.000 1.457 157 K HN 0.761 nan 8.250 nan 0.000 0.426 158 T N -2.210 112.362 114.554 0.030 0.000 2.907 158 T HA 0.406 4.756 4.350 -0.001 0.000 0.290 158 T C -0.168 174.542 174.700 0.016 0.000 1.066 158 T CA -0.614 61.498 62.100 0.021 0.000 1.012 158 T CB 1.426 70.312 68.868 0.030 0.000 1.184 158 T HN 0.448 nan 8.240 nan 0.000 0.522 159 D N -0.128 120.278 120.400 0.009 0.000 2.388 159 D HA 0.207 4.847 4.640 -0.001 0.000 0.208 159 D C 0.521 176.827 176.300 0.010 0.000 1.035 159 D CA 0.682 54.686 54.000 0.007 0.000 0.875 159 D CB 1.023 41.823 40.800 0.000 0.000 0.984 159 D HN 0.674 nan 8.370 nan 0.000 0.508 160 T N 0.041 114.604 114.554 0.014 0.000 2.885 160 T HA 0.113 4.463 4.350 -0.001 0.000 0.322 160 T C -0.825 173.889 174.700 0.023 0.000 1.387 160 T CA -0.653 61.457 62.100 0.016 0.000 1.041 160 T CB 1.837 70.714 68.868 0.015 0.000 1.287 160 T HN -0.146 nan 8.240 nan 0.000 0.491 161 D N 1.585 121.998 120.400 0.021 0.000 2.350 161 D HA 0.030 4.669 4.640 -0.001 0.000 0.213 161 D C 0.122 176.434 176.300 0.018 0.000 1.031 161 D CA 0.103 54.116 54.000 0.022 0.000 0.861 161 D CB 0.314 41.125 40.800 0.018 0.000 0.926 161 D HN 0.331 nan 8.370 nan 0.000 0.520 162 Q N 1.160 120.970 119.800 0.018 0.000 2.295 162 Q HA 0.258 4.598 4.340 -0.001 0.000 0.259 162 Q C -0.246 175.768 176.000 0.023 0.000 0.976 162 Q CA -0.467 55.344 55.803 0.015 0.000 0.923 162 Q CB 2.199 30.945 28.738 0.012 0.000 1.185 162 Q HN 0.031 nan 8.270 nan 0.000 0.410 163 V N 3.067 122.992 119.914 0.017 0.000 2.555 163 V HA -0.040 4.080 4.120 -0.001 0.000 0.286 163 V C 0.535 176.647 176.094 0.031 0.000 1.044 163 V CA -0.348 61.970 62.300 0.030 0.000 1.026 163 V CB 1.005 32.828 31.823 -0.000 0.000 0.981 163 V HN 0.619 nan 8.190 nan 0.000 0.480 164 D N 4.414 124.843 120.400 0.048 0.000 2.363 164 D HA 0.090 4.730 4.640 -0.001 0.000 0.263 164 D C 0.508 176.840 176.300 0.054 0.000 1.258 164 D CA 0.384 54.412 54.000 0.048 0.000 0.907 164 D CB 0.805 41.638 40.800 0.055 0.000 1.107 164 D HN 0.471 nan 8.370 nan 0.000 0.495 165 L N 2.785 124.036 121.223 0.047 0.000 2.808 165 L HA 0.016 4.355 4.340 -0.001 0.000 0.246 165 L C 2.076 179.003 176.870 0.095 0.000 1.153 165 L CA -0.055 54.824 54.840 0.064 0.000 0.956 165 L CB 0.114 42.173 42.059 0.001 0.000 1.270 165 L HN 0.326 nan 8.230 nan 0.000 0.528 166 S N -0.988 114.757 115.700 0.074 0.000 2.481 166 S HA -0.087 4.383 4.470 -0.001 0.000 0.231 166 S C 1.396 176.047 174.600 0.085 0.000 0.996 166 S CA 0.794 59.037 58.200 0.072 0.000 0.942 166 S CB -0.183 63.050 63.200 0.055 0.000 0.768 166 S HN 0.427 nan 8.310 nan 0.000 0.520 167 S N -0.514 115.239 115.700 0.089 0.000 2.711 167 S HA 0.322 4.792 4.470 -0.001 0.000 0.247 167 S C -0.348 174.298 174.600 0.076 0.000 1.079 167 S CA -0.848 57.398 58.200 0.076 0.000 1.050 167 S CB -0.785 62.450 63.200 0.059 0.000 0.885 167 S HN 0.447 nan 8.310 nan 0.000 0.498 168 Y N 3.081 123.391 120.300 0.017 0.000 2.620 168 Y HA 0.227 4.777 4.550 -0.000 0.000 0.330 168 Y C 0.305 176.266 175.900 0.101 0.000 1.186 168 Y CA -0.855 57.269 58.100 0.040 0.000 1.467 168 Y CB 0.096 38.575 38.460 0.032 0.000 1.262 168 Y HN 0.461 nan 8.280 nan 0.000 0.550 169 Y N 6.477 126.412 120.300 -0.609 0.000 2.815 169 Y HA 0.061 4.611 4.550 0.000 0.000 0.346 169 Y C 1.032 176.838 175.900 -0.157 0.000 1.267 169 Y CA -0.168 57.718 58.100 -0.356 0.000 1.604 169 Y CB 0.230 38.464 38.460 -0.376 0.000 1.218 169 Y HN 0.799 nan 8.280 nan 0.000 0.527 170 A N 3.666 126.340 122.820 -0.244 0.000 2.070 170 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 170 A C 1.770 179.091 177.584 -0.438 0.000 1.159 170 A CA 1.680 53.585 52.037 -0.219 0.000 0.656 170 A CB -0.288 18.655 19.000 -0.095 0.000 0.800 170 A HN 0.626 nan 8.150 nan 0.000 0.453 171 S N -0.265 114.790 115.700 -1.075 0.000 2.588 171 S HA 0.240 4.710 4.470 -0.001 0.000 0.245 171 S C 0.490 174.656 174.600 -0.724 0.000 1.021 171 S CA -0.099 57.614 58.200 -0.811 0.000 1.006 171 S CB -0.073 62.788 63.200 -0.565 0.000 0.830 171 S HN 0.491 nan 8.310 nan 0.000 0.468 172 S N 1.717 117.071 115.700 -0.576 0.000 2.566 172 S HA 0.097 4.566 4.470 -0.001 0.000 0.280 172 S C 1.360 175.954 174.600 -0.010 0.000 1.343 172 S CA -0.175 58.001 58.200 -0.040 0.000 1.036 172 S CB 0.391 63.665 63.200 0.123 0.000 0.866 172 S HN 0.193 nan 8.310 nan 0.000 0.526 173 K N 1.783 122.187 120.400 0.006 0.000 2.442 173 K HA 0.009 4.329 4.320 -0.001 0.000 0.198 173 K C -0.571 175.752 176.600 -0.462 0.000 1.042 173 K CA 0.957 57.094 56.287 -0.250 0.000 0.958 173 K CB -0.269 32.019 32.500 -0.354 0.000 0.766 173 K HN 0.610 nan 8.250 nan 0.000 0.474 174 Y N 0.704 121.105 120.300 0.168 0.000 2.442 174 Y HA 0.181 4.731 4.550 -0.001 0.000 0.344 174 Y C 0.078 176.123 175.900 0.241 0.000 0.976 174 Y CA -1.490 56.743 58.100 0.222 0.000 1.040 174 Y CB 1.536 40.166 38.460 0.283 0.000 1.228 174 Y HN -0.032 nan 8.280 nan 0.000 0.451 175 E N 2.686 123.066 120.200 0.301 0.000 2.214 175 E HA 0.570 4.920 4.350 -0.001 0.000 0.274 175 E C -1.115 175.527 176.600 0.071 0.000 0.977 175 E CA -0.846 55.646 56.400 0.154 0.000 0.827 175 E CB 1.716 31.468 29.700 0.087 0.000 1.130 175 E HN 0.354 nan 8.360 nan 0.000 0.394 176 I N 3.670 124.145 120.570 -0.159 0.000 2.342 176 I HA 0.068 4.237 4.170 -0.001 0.000 0.291 176 I C 1.011 177.089 176.117 -0.065 0.000 1.010 176 I CA -0.386 60.816 61.300 -0.163 0.000 1.308 176 I CB 0.774 38.521 38.000 -0.421 0.000 1.400 176 I HN 0.790 nan 8.210 nan 0.000 0.488 177 L N 4.227 125.452 121.223 0.003 0.000 2.145 177 L HA 0.044 4.384 4.340 -0.001 0.000 0.201 177 L C 0.858 177.722 176.870 -0.010 0.000 1.075 177 L CA 0.722 55.562 54.840 0.000 0.000 0.773 177 L CB -0.107 41.960 42.059 0.013 0.000 0.936 177 L HN 0.805 nan 8.230 nan 0.000 0.451 178 S N -1.332 114.367 115.700 -0.002 0.000 2.596 178 S HA 0.805 5.275 4.470 -0.001 0.000 0.270 178 S C -1.067 173.525 174.600 -0.013 0.000 1.155 178 S CA -0.382 57.811 58.200 -0.012 0.000 0.827 178 S CB 2.521 65.719 63.200 -0.003 0.000 1.130 178 S HN 0.093 nan 8.310 nan 0.000 0.467 179 A N 1.285 124.090 122.820 -0.025 0.000 2.466 179 A HA 0.795 5.114 4.320 -0.001 0.000 0.284 179 A C -0.331 177.234 177.584 -0.031 0.000 1.049 179 A CA -0.224 51.791 52.037 -0.036 0.000 0.760 179 A CB 0.930 19.894 19.000 -0.060 0.000 1.274 179 A HN 1.799 nan 8.150 nan 0.000 0.412 180 T N -0.142 114.390 114.554 -0.035 0.000 2.906 180 T HA 0.747 5.097 4.350 -0.001 0.000 0.295 180 T C -0.837 173.840 174.700 -0.038 0.000 1.061 180 T CA -0.660 61.426 62.100 -0.023 0.000 1.000 180 T CB 1.694 70.557 68.868 -0.009 0.000 1.103 180 T HN 0.920 nan 8.240 nan 0.000 0.486 181 Q N 1.111 120.907 119.800 -0.007 0.000 2.347 181 Q HA 0.558 4.897 4.340 -0.001 0.000 0.265 181 Q C -1.382 174.636 176.000 0.030 0.000 1.024 181 Q CA -0.870 54.940 55.803 0.012 0.000 0.731 181 Q CB 1.426 30.214 28.738 0.083 0.000 1.245 181 Q HN 0.628 nan 8.270 nan 0.000 0.472 182 T N 2.231 116.801 114.554 0.027 0.000 2.786 182 T HA 0.348 4.698 4.350 -0.001 0.000 0.283 182 T C -0.401 174.326 174.700 0.044 0.000 0.992 182 T CA -0.713 61.406 62.100 0.031 0.000 0.954 182 T CB 1.433 70.315 68.868 0.023 0.000 0.934 182 T HN 0.513 nan 8.240 nan 0.000 0.440 183 R N 2.739 123.267 120.500 0.046 0.000 2.489 183 R HA 0.216 4.556 4.340 -0.001 0.000 0.287 183 R C -0.483 175.845 176.300 0.046 0.000 1.053 183 R CA 0.185 56.316 56.100 0.051 0.000 1.036 183 R CB 0.424 30.752 30.300 0.046 0.000 0.966 183 R HN 0.646 nan 8.270 nan 0.000 0.432 184 Q N 2.247 122.080 119.800 0.054 0.000 2.397 184 Q HA 0.481 4.821 4.340 -0.001 0.000 0.275 184 Q C -1.534 174.494 176.000 0.048 0.000 1.090 184 Q CA -1.038 54.794 55.803 0.049 0.000 0.809 184 Q CB 3.132 31.903 28.738 0.055 0.000 1.362 184 Q HN 0.373 nan 8.270 nan 0.000 0.431 185 V N 1.689 121.622 119.914 0.030 0.000 2.577 185 V HA 0.441 4.561 4.120 -0.001 0.000 0.303 185 V C -0.765 175.318 176.094 -0.018 0.000 1.042 185 V CA -0.754 61.547 62.300 0.003 0.000 0.872 185 V CB 1.747 33.572 31.823 0.003 0.000 0.998 185 V HN 0.725 nan 8.190 nan 0.000 0.423 186 Q N 1.853 121.603 119.800 -0.083 0.000 2.433 186 Q HA 0.672 5.012 4.340 -0.001 0.000 0.279 186 Q C -1.568 174.232 176.000 -0.334 0.000 1.105 186 Q CA -0.888 54.813 55.803 -0.171 0.000 0.815 186 Q CB 3.044 31.637 28.738 -0.242 0.000 1.403 186 Q HN 0.829 nan 8.270 nan 0.000 0.435 187 H N -0.571 118.305 119.070 -0.322 0.000 2.797 187 H HA 0.533 5.089 4.556 -0.000 0.000 0.372 187 H C -1.510 173.504 175.328 -0.524 0.000 1.168 187 H CA -0.351 55.549 56.048 -0.247 0.000 1.163 187 H CB 1.244 30.945 29.762 -0.102 0.000 1.778 187 H HN 0.424 nan 8.280 nan 0.000 0.551 188 Y N -0.388 119.998 120.300 0.144 0.000 2.462 188 Y HA 0.159 4.709 4.550 -0.000 0.000 0.346 188 Y C 1.425 177.357 175.900 0.053 0.000 0.976 188 Y CA -0.665 57.459 58.100 0.040 0.000 1.044 188 Y CB 2.075 40.495 38.460 -0.067 0.000 1.230 188 Y HN 0.760 nan 8.280 nan 0.000 0.455 189 S N -0.241 115.559 115.700 0.166 0.000 2.368 189 S HA -0.338 4.132 4.470 -0.001 0.000 0.226 189 S C 2.123 176.781 174.600 0.097 0.000 1.044 189 S CA 1.809 60.069 58.200 0.100 0.000 1.062 189 S CB -1.319 61.920 63.200 0.065 0.000 0.931 189 S HN 0.981 nan 8.310 nan 0.000 0.440 190 C N 1.662 121.017 119.300 0.092 0.000 2.385 190 C HA -0.008 4.451 4.460 -0.001 0.000 0.275 190 C C 1.322 176.364 174.990 0.087 0.000 1.199 190 C CA -0.629 58.426 59.018 0.062 0.000 1.782 190 C CB -2.135 25.616 27.740 0.018 0.000 2.068 190 C HN 0.683 nan 8.230 nan 0.000 0.471 191 C N 0.201 119.585 119.300 0.141 0.000 2.797 191 C HA 0.555 5.015 4.460 -0.001 0.000 0.306 191 C C -1.094 174.015 174.990 0.198 0.000 1.207 191 C CA -0.527 58.592 59.018 0.168 0.000 1.507 191 C CB 1.627 29.493 27.740 0.210 0.000 2.028 191 C HN 0.375 nan 8.230 nan 0.000 0.475 192 P HA 0.039 nan 4.420 nan 0.000 0.226 192 P C -0.034 177.346 177.300 0.133 0.000 1.161 192 P CA 0.880 64.088 63.100 0.181 0.000 0.804 192 P CB 0.344 32.151 31.700 0.178 0.000 0.829 193 E N 2.568 122.761 120.200 -0.013 0.000 2.383 193 E HA 0.198 4.547 4.350 -0.001 0.000 0.264 193 E C -2.107 174.099 176.600 -0.656 0.000 1.050 193 E CA -1.923 54.136 56.400 -0.569 0.000 0.896 193 E CB -0.619 28.749 29.700 -0.554 0.000 0.982 193 E HN 0.301 nan 8.360 nan 0.000 0.424 194 P HA 0.152 nan 4.420 nan 0.000 0.281 194 P C -1.276 175.528 177.300 -0.827 0.000 1.249 194 P CA -0.378 62.178 63.100 -0.907 0.000 0.810 194 P CB 0.499 31.786 31.700 -0.688 0.000 1.008 195 Y N 1.060 121.188 120.300 -0.288 0.000 2.361 195 Y HA 0.369 4.919 4.550 -0.001 0.000 0.337 195 Y C 0.355 176.239 175.900 -0.027 0.000 0.965 195 Y CA -0.890 57.169 58.100 -0.068 0.000 1.091 195 Y CB 1.585 40.105 38.460 0.099 0.000 1.182 195 Y HN 0.106 nan 8.280 nan 0.000 0.450 196 I N 3.364 124.016 120.570 0.138 0.000 2.460 196 I HA 0.446 4.615 4.170 -0.001 0.000 0.298 196 I C -0.583 175.643 176.117 0.182 0.000 0.989 196 I CA -0.984 60.386 61.300 0.115 0.000 1.173 196 I CB 1.381 39.423 38.000 0.071 0.000 1.338 196 I HN 0.705 nan 8.210 nan 0.000 0.456 197 D N 3.299 123.787 120.400 0.148 0.000 2.583 197 D HA 0.563 5.202 4.640 -0.001 0.000 0.248 197 D C -1.288 175.068 176.300 0.094 0.000 1.209 197 D CA -0.611 53.464 54.000 0.125 0.000 0.848 197 D CB 1.931 42.825 40.800 0.158 0.000 1.431 197 D HN 0.127 nan 8.370 nan 0.000 0.436 198 V N 1.189 121.161 119.914 0.097 0.000 2.357 198 V HA 0.441 4.561 4.120 -0.001 0.000 0.284 198 V C -0.486 175.667 176.094 0.098 0.000 1.018 198 V CA -0.827 61.540 62.300 0.113 0.000 0.841 198 V CB 1.027 32.950 31.823 0.166 0.000 0.991 198 V HN 0.620 nan 8.190 nan 0.000 0.437 199 N N 4.201 122.930 118.700 0.049 0.000 2.420 199 N HA 0.286 5.025 4.740 -0.001 0.000 0.249 199 N C -0.824 174.660 175.510 -0.042 0.000 1.033 199 N CA -0.411 52.642 53.050 0.005 0.000 0.944 199 N CB 1.154 39.650 38.487 0.014 0.000 1.113 199 N HN 0.585 nan 8.380 nan 0.000 0.502 200 L N 5.356 126.509 121.223 -0.116 0.000 2.295 200 L HA 0.396 4.735 4.340 -0.001 0.000 0.288 200 L C -1.065 175.714 176.870 -0.152 0.000 1.079 200 L CA -0.268 54.435 54.840 -0.229 0.000 0.830 200 L CB 0.502 42.276 42.059 -0.475 0.000 1.200 200 L HN 0.256 nan 8.230 nan 0.000 0.438 201 V N 6.208 126.071 119.914 -0.085 0.000 2.370 201 V HA 0.520 4.639 4.120 -0.001 0.000 0.283 201 V C -0.312 175.780 176.094 -0.003 0.000 1.023 201 V CA -0.603 61.686 62.300 -0.019 0.000 0.857 201 V CB 1.776 33.602 31.823 0.004 0.000 0.985 201 V HN 0.469 nan 8.190 nan 0.000 0.443 202 V N 5.403 125.353 119.914 0.060 0.000 2.540 202 V HA 0.498 4.617 4.120 -0.001 0.000 0.302 202 V C -0.191 176.049 176.094 0.243 0.000 1.035 202 V CA -1.009 61.354 62.300 0.104 0.000 0.873 202 V CB 1.987 33.843 31.823 0.055 0.000 0.992 202 V HN 0.780 nan 8.190 nan 0.000 0.428 203 K N 5.135 125.649 120.400 0.190 0.000 2.235 203 K HA 0.769 5.089 4.320 -0.001 0.000 0.266 203 K C -1.097 175.652 176.600 0.248 0.000 0.980 203 K CA -0.313 56.072 56.287 0.164 0.000 0.849 203 K CB 1.828 34.358 32.500 0.051 0.000 1.098 203 K HN 0.667 nan 8.250 nan 0.000 0.445 204 F N -0.018 119.928 119.950 -0.007 0.000 2.686 204 F HA 0.646 5.172 4.527 -0.000 0.000 0.311 204 F C -1.020 174.815 175.800 0.059 0.000 1.128 204 F CA -1.336 56.672 58.000 0.014 0.000 0.946 204 F CB 1.396 40.401 39.000 0.008 0.000 1.336 204 F HN 0.478 nan 8.300 nan 0.000 0.457 205 R N 0.080 120.700 120.500 0.200 0.000 2.752 205 R HA 0.471 4.810 4.340 -0.001 0.000 0.271 205 R C -1.741 174.749 176.300 0.317 0.000 1.026 205 R CA -1.050 55.132 56.100 0.136 0.000 0.901 205 R CB 1.610 31.929 30.300 0.030 0.000 1.243 205 R HN 0.779 nan 8.270 nan 0.000 0.463 206 E N 1.635 121.960 120.200 0.209 0.000 2.417 206 E HA 0.019 4.369 4.350 -0.001 0.000 0.261 206 E C -0.440 176.170 176.600 0.016 0.000 1.000 206 E CA -0.035 56.395 56.400 0.049 0.000 0.919 206 E CB 0.834 30.526 29.700 -0.015 0.000 0.955 206 E HN 0.208 nan 8.360 nan 0.000 0.455 207 R N 3.094 123.579 120.500 -0.025 0.000 2.484 207 R HA 0.003 4.343 4.340 -0.001 0.000 0.293 207 R C -0.265 176.014 176.300 -0.035 0.000 1.023 207 R CA 0.120 56.212 56.100 -0.014 0.000 1.037 207 R CB 0.355 30.641 30.300 -0.023 0.000 0.951 207 R HN 0.398 nan 8.270 nan 0.000 0.418 208 R N 3.273 123.762 120.500 -0.018 0.000 3.657 208 R HA 0.203 4.543 4.340 -0.001 0.000 0.220 208 R C -0.207 176.079 176.300 -0.022 0.000 1.548 208 R CA -0.189 55.899 56.100 -0.021 0.000 1.465 208 R CB 0.949 31.242 30.300 -0.011 0.000 1.330 208 R HN 0.561 nan 8.270 nan 0.000 0.707 209 A N 0.000 122.802 122.820 -0.031 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 209 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 209 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486