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 2c2x_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAIMLDGKAT RDEIFGDLKQ RVAALDAAGR TPGLGTILVG DDPGSQAYVR DATA SEQUENCE GKHADCAKVG ITSIRRDLPA DISTATLNET IDELNANPDC TGYIVQLPLP DATA SEQUENCE KHLDENAALE RVDPAKDADG LHPTNLGRLV LGTPAPLPCT PRGIVHLLRR DATA SEQUENCE YDISIAGAHV VVIGRGVTVG RPLGLLLTRR SENATVTLCH TGTRDLPALT DATA SEQUENCE RQADIVVAAV GVAHLLTADM VRPGAAVIDV GVSRTDDGLV GDVHPDVWEL DATA SEQUENCE AGHVSPNPGG VGPLTRAFLL TNVVELAERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.940 174.900 0.067 0.000 0.946 2 G CA 0.000 45.144 45.100 0.073 0.000 0.502 3 A N -0.434 122.448 122.820 0.104 0.000 2.565 3 A HA 0.484 4.803 4.320 -0.001 0.000 0.237 3 A C 0.569 178.202 177.584 0.081 0.000 1.053 3 A CA 0.161 52.199 52.037 0.001 0.000 0.755 3 A CB -0.289 18.621 19.000 -0.149 0.000 0.980 3 A HN 0.734 nan 8.150 nan 0.000 0.506 4 I N 2.675 123.170 120.570 -0.125 0.000 2.556 4 I HA 0.020 4.189 4.170 -0.001 0.000 0.284 4 I C 0.928 177.087 176.117 0.070 0.000 1.114 4 I CA 0.268 61.549 61.300 -0.033 0.000 1.418 4 I CB 0.741 38.644 38.000 -0.162 0.000 1.394 4 I HN 0.752 nan 8.210 nan 0.000 0.552 5 M N 7.373 127.106 119.600 0.221 0.000 2.217 5 M HA 0.216 4.696 4.480 -0.001 0.000 0.352 5 M C -0.833 175.445 176.300 -0.037 0.000 1.376 5 M CA -0.126 55.325 55.300 0.252 0.000 1.107 5 M CB 0.343 33.120 32.600 0.295 0.000 1.723 5 M HN 0.456 nan 8.290 nan 0.000 0.461 6 L N 5.390 126.509 121.223 -0.173 0.000 2.334 6 L HA 0.176 4.516 4.340 -0.001 0.000 0.286 6 L C -0.029 176.790 176.870 -0.086 0.000 1.108 6 L CA -0.423 54.134 54.840 -0.472 0.000 0.875 6 L CB -0.084 41.731 42.059 -0.406 0.000 1.246 6 L HN 0.615 nan 8.230 nan 0.000 0.439 7 D N 2.638 123.101 120.400 0.104 0.000 2.435 7 D HA 0.082 4.722 4.640 -0.001 0.000 0.230 7 D C 1.185 177.596 176.300 0.185 0.000 1.215 7 D CA 0.029 54.140 54.000 0.184 0.000 0.947 7 D CB 1.593 42.530 40.800 0.228 0.000 1.048 7 D HN 0.593 nan 8.370 nan 0.000 0.512 8 G N 3.477 112.353 108.800 0.125 0.000 2.422 8 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 8 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 8 G C 1.496 176.434 174.900 0.064 0.000 1.140 8 G CA 0.391 45.559 45.100 0.113 0.000 0.775 8 G HN 0.419 nan 8.290 nan 0.000 0.545 9 K N 0.630 121.052 120.400 0.036 0.000 2.025 9 K HA 0.067 4.387 4.320 -0.001 0.000 0.207 9 K C 2.943 179.524 176.600 -0.033 0.000 1.049 9 K CA 1.026 57.298 56.287 -0.024 0.000 0.933 9 K CB -0.219 32.270 32.500 -0.018 0.000 0.714 9 K HN 0.246 nan 8.250 nan 0.000 0.438 10 A N 1.110 123.945 122.820 0.025 0.000 1.902 10 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 10 A C 2.244 179.851 177.584 0.038 0.000 1.181 10 A CA 2.008 54.063 52.037 0.029 0.000 0.623 10 A CB -0.983 18.057 19.000 0.066 0.000 0.818 10 A HN 0.255 nan 8.150 nan 0.000 0.443 11 T N -0.651 113.957 114.554 0.091 0.000 2.746 11 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 11 T C 2.077 176.811 174.700 0.058 0.000 1.039 11 T CA 1.380 63.559 62.100 0.131 0.000 1.142 11 T CB -0.266 68.748 68.868 0.243 0.000 0.866 11 T HN 0.541 nan 8.240 nan 0.000 0.444 12 R N 1.051 121.538 120.500 -0.022 0.000 2.083 12 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 12 R C 1.761 177.905 176.300 -0.260 0.000 1.137 12 R CA 1.910 57.912 56.100 -0.164 0.000 0.951 12 R CB -0.411 29.714 30.300 -0.291 0.000 0.851 12 R HN 0.279 nan 8.270 nan 0.000 0.434 13 D N 0.546 120.809 120.400 -0.228 0.000 2.123 13 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 13 D C 1.794 178.093 176.300 -0.001 0.000 0.992 13 D CA 1.231 55.137 54.000 -0.156 0.000 0.833 13 D CB -0.222 40.521 40.800 -0.095 0.000 0.954 13 D HN 0.411 nan 8.370 nan 0.000 0.455 14 E N 0.140 120.349 120.200 0.015 0.000 2.033 14 E HA -0.173 4.176 4.350 -0.001 0.000 0.199 14 E C 2.363 179.003 176.600 0.066 0.000 1.011 14 E CA 0.744 57.173 56.400 0.049 0.000 0.815 14 E CB -0.137 29.602 29.700 0.066 0.000 0.755 14 E HN 0.288 nan 8.360 nan 0.000 0.451 15 I N 0.345 120.948 120.570 0.055 0.000 2.163 15 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 15 I C 2.158 178.358 176.117 0.139 0.000 1.085 15 I CA 0.977 62.291 61.300 0.023 0.000 1.347 15 I CB -0.307 37.621 38.000 -0.120 0.000 1.044 15 I HN 0.081 nan 8.210 nan 0.000 0.408 16 F N 1.239 121.135 119.950 -0.090 0.000 2.126 16 F HA -0.170 4.356 4.527 -0.002 0.000 0.299 16 F C 2.563 178.336 175.800 -0.045 0.000 1.096 16 F CA 1.415 59.376 58.000 -0.065 0.000 1.255 16 F CB -1.621 37.354 39.000 -0.042 0.000 0.997 16 F HN 0.046 nan 8.300 nan 0.000 0.479 17 G N -0.908 107.987 108.800 0.159 0.000 2.418 17 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.217 17 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.217 17 G C 1.368 176.290 174.900 0.036 0.000 1.158 17 G CA 1.210 46.356 45.100 0.077 0.000 0.771 17 G HN 0.366 nan 8.290 nan 0.000 0.545 18 D N -0.204 120.214 120.400 0.030 0.000 2.097 18 D HA -0.084 4.555 4.640 -0.001 0.000 0.195 18 D C 2.394 178.681 176.300 -0.021 0.000 0.989 18 D CA 0.482 54.485 54.000 0.005 0.000 0.827 18 D CB -0.195 40.607 40.800 0.004 0.000 0.966 18 D HN 0.103 nan 8.370 nan 0.000 0.456 19 L N 0.871 122.065 121.223 -0.048 0.000 2.046 19 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 19 L C 2.239 179.061 176.870 -0.079 0.000 1.077 19 L CA 1.599 56.383 54.840 -0.093 0.000 0.747 19 L CB -0.796 41.155 42.059 -0.179 0.000 0.896 19 L HN 0.070 nan 8.230 nan 0.000 0.432 20 K N -0.908 119.453 120.400 -0.064 0.000 2.044 20 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 20 K C 2.048 178.631 176.600 -0.028 0.000 1.049 20 K CA 1.603 57.862 56.287 -0.046 0.000 0.927 20 K CB -0.263 32.226 32.500 -0.018 0.000 0.713 20 K HN 0.440 nan 8.250 nan 0.000 0.443 21 Q N 0.370 120.160 119.800 -0.017 0.000 2.084 21 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 21 Q C 2.170 178.160 176.000 -0.015 0.000 0.978 21 Q CA 1.368 57.164 55.803 -0.011 0.000 0.844 21 Q CB -0.061 28.675 28.738 -0.004 0.000 0.898 21 Q HN 0.268 nan 8.270 nan 0.000 0.426 22 R N -0.292 120.195 120.500 -0.023 0.000 2.115 22 R HA -0.056 4.283 4.340 -0.001 0.000 0.226 22 R C 2.247 178.531 176.300 -0.027 0.000 1.100 22 R CA 0.862 56.948 56.100 -0.023 0.000 0.980 22 R CB -0.047 30.236 30.300 -0.028 0.000 0.875 22 R HN 0.070 nan 8.270 nan 0.000 0.445 23 V N 0.766 120.659 119.914 -0.036 0.000 2.453 23 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 23 V C 2.354 178.434 176.094 -0.024 0.000 1.048 23 V CA 1.828 64.107 62.300 -0.036 0.000 1.049 23 V CB -0.517 31.276 31.823 -0.050 0.000 0.672 23 V HN 0.374 nan 8.190 nan 0.000 0.457 24 A N 0.164 122.971 122.820 -0.021 0.000 1.940 24 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 24 A C 2.421 179.999 177.584 -0.010 0.000 1.176 24 A CA 2.114 54.143 52.037 -0.014 0.000 0.631 24 A CB -0.704 18.290 19.000 -0.011 0.000 0.814 24 A HN 0.557 nan 8.150 nan 0.000 0.446 25 A N -0.279 122.535 122.820 -0.011 0.000 1.877 25 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 25 A C 2.168 179.747 177.584 -0.008 0.000 1.186 25 A CA 1.515 53.547 52.037 -0.008 0.000 0.620 25 A CB -0.622 18.374 19.000 -0.007 0.000 0.822 25 A HN 0.463 nan 8.150 nan 0.000 0.443 26 L N -0.462 120.755 121.223 -0.010 0.000 2.046 26 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 26 L C 2.160 179.026 176.870 -0.008 0.000 1.077 26 L CA 1.424 56.258 54.840 -0.009 0.000 0.747 26 L CB -0.673 41.379 42.059 -0.011 0.000 0.896 26 L HN 0.290 nan 8.230 nan 0.000 0.432 27 D N 0.326 120.721 120.400 -0.010 0.000 2.106 27 D HA -0.217 4.422 4.640 -0.001 0.000 0.191 27 D C 2.249 178.545 176.300 -0.006 0.000 0.997 27 D CA 1.678 55.673 54.000 -0.008 0.000 0.834 27 D CB -0.217 40.577 40.800 -0.009 0.000 0.956 27 D HN 0.326 nan 8.370 nan 0.000 0.448 28 A N 0.698 123.514 122.820 -0.006 0.000 1.940 28 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 28 A C 2.168 179.750 177.584 -0.003 0.000 1.176 28 A CA 2.052 54.087 52.037 -0.004 0.000 0.631 28 A CB -0.650 18.348 19.000 -0.004 0.000 0.814 28 A HN 0.241 nan 8.150 nan 0.000 0.446 29 A N -2.138 120.679 122.820 -0.004 0.000 2.235 29 A HA 0.399 4.718 4.320 -0.001 0.000 0.208 29 A C 1.795 179.377 177.584 -0.003 0.000 1.172 29 A CA 1.304 53.340 52.037 -0.003 0.000 0.786 29 A CB -0.831 18.168 19.000 -0.003 0.000 0.804 29 A HN 1.849 nan 8.150 nan 0.000 0.479 30 G N -1.391 107.407 108.800 -0.003 0.000 2.218 30 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 30 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 30 G C 0.322 175.220 174.900 -0.003 0.000 0.994 30 G CA 0.187 45.285 45.100 -0.003 0.000 0.637 30 G HN 0.765 nan 8.290 nan 0.000 0.505 31 R N 1.371 121.869 120.500 -0.003 0.000 2.467 31 R HA 0.531 4.870 4.340 -0.001 0.000 0.299 31 R C -0.382 175.915 176.300 -0.004 0.000 1.120 31 R CA -0.142 55.956 56.100 -0.003 0.000 0.940 31 R CB 0.576 30.875 30.300 -0.001 0.000 1.161 31 R HN 0.092 nan 8.270 nan 0.000 0.506 32 T N 6.891 121.442 114.554 -0.005 0.000 2.867 32 T HA 0.131 4.481 4.350 -0.001 0.000 0.297 32 T C -2.096 172.602 174.700 -0.004 0.000 0.989 32 T CA -0.604 61.492 62.100 -0.007 0.000 1.159 32 T CB 0.623 69.486 68.868 -0.007 0.000 0.928 32 T HN 0.449 nan 8.240 nan 0.000 0.538 33 P HA 0.365 nan 4.420 nan 0.000 0.272 33 P C -0.173 177.130 177.300 0.005 0.000 1.223 33 P CA -0.377 62.722 63.100 -0.002 0.000 0.784 33 P CB 0.757 32.451 31.700 -0.011 0.000 0.923 34 G N 1.297 110.108 108.800 0.019 0.000 2.687 34 G HA2 0.507 4.466 3.960 -0.001 0.000 0.301 34 G HA3 0.507 4.466 3.960 -0.001 0.000 0.301 34 G C -1.815 173.120 174.900 0.058 0.000 1.416 34 G CA -0.496 44.625 45.100 0.034 0.000 1.005 34 G HN 0.515 nan 8.290 nan 0.000 0.509 35 L N 2.741 124.013 121.223 0.081 0.000 2.272 35 L HA 0.819 5.158 4.340 -0.001 0.000 0.289 35 L C 0.576 177.555 176.870 0.181 0.000 1.032 35 L CA -0.291 54.614 54.840 0.108 0.000 0.810 35 L CB 1.339 43.435 42.059 0.062 0.000 1.205 35 L HN 0.577 nan 8.230 nan 0.000 0.422 36 G N 2.363 111.275 108.800 0.187 0.000 2.412 36 G HA2 0.610 4.569 3.960 -0.001 0.000 0.318 36 G HA3 0.610 4.569 3.960 -0.001 0.000 0.318 36 G C -0.864 174.173 174.900 0.228 0.000 1.146 36 G CA -0.094 45.118 45.100 0.187 0.000 0.882 36 G HN 0.735 nan 8.290 nan 0.000 0.501 37 T N -1.278 113.412 114.554 0.226 0.000 2.876 37 T HA 0.647 4.996 4.350 -0.001 0.000 0.289 37 T C -0.427 174.360 174.700 0.145 0.000 1.014 37 T CA -0.652 61.566 62.100 0.198 0.000 0.986 37 T CB 1.681 70.681 68.868 0.221 0.000 1.021 37 T HN 0.338 nan 8.240 nan 0.000 0.458 38 I N 3.181 123.835 120.570 0.140 0.000 2.330 38 I HA 0.454 4.623 4.170 -0.001 0.000 0.289 38 I C -1.001 175.167 176.117 0.086 0.000 1.001 38 I CA -1.025 60.331 61.300 0.093 0.000 1.193 38 I CB 1.609 39.667 38.000 0.097 0.000 1.345 38 I HN 0.496 nan 8.210 nan 0.000 0.461 39 L N 8.780 130.047 121.223 0.073 0.000 2.343 39 L HA 0.575 4.914 4.340 -0.001 0.000 0.278 39 L C -1.039 175.863 176.870 0.054 0.000 0.996 39 L CA -0.380 54.502 54.840 0.069 0.000 0.831 39 L CB 1.668 43.776 42.059 0.082 0.000 1.232 39 L HN 0.269 nan 8.230 nan 0.000 0.413 40 V N 5.991 125.934 119.914 0.048 0.000 2.384 40 V HA 0.942 5.061 4.120 -0.001 0.000 0.287 40 V C 0.751 176.874 176.094 0.047 0.000 1.020 40 V CA 0.286 62.612 62.300 0.043 0.000 0.850 40 V CB 0.339 32.181 31.823 0.031 0.000 0.987 40 V HN 1.180 nan 8.190 nan 0.000 0.436 41 G N 5.079 113.909 108.800 0.049 0.000 2.587 41 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.212 41 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.212 41 G C -0.326 174.600 174.900 0.043 0.000 1.327 41 G CA 0.119 45.248 45.100 0.048 0.000 0.898 41 G HN 1.071 nan 8.290 nan 0.000 0.551 42 D N -0.504 119.920 120.400 0.040 0.000 2.673 42 D HA 0.340 4.980 4.640 -0.001 0.000 0.278 42 D C 0.040 176.361 176.300 0.034 0.000 1.393 42 D CA 0.295 54.316 54.000 0.035 0.000 0.805 42 D CB 0.177 40.994 40.800 0.028 0.000 1.110 42 D HN 0.567 nan 8.370 nan 0.000 0.476 43 D N 1.430 121.854 120.400 0.041 0.000 2.520 43 D HA 0.012 4.651 4.640 -0.001 0.000 0.243 43 D C -1.254 175.067 176.300 0.036 0.000 1.160 43 D CA -0.976 53.048 54.000 0.040 0.000 0.877 43 D CB 1.390 42.222 40.800 0.052 0.000 1.150 43 D HN -0.092 nan 8.370 nan 0.000 0.494 44 P HA -0.115 nan 4.420 nan 0.000 0.215 44 P C 1.326 178.618 177.300 -0.013 0.000 1.157 44 P CA 1.559 64.661 63.100 0.003 0.000 0.874 44 P CB 0.027 31.724 31.700 -0.005 0.000 0.790 45 G N -0.991 107.801 108.800 -0.012 0.000 2.418 45 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 45 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 45 G C 1.701 176.616 174.900 0.025 0.000 1.158 45 G CA 1.014 46.076 45.100 -0.062 0.000 0.771 45 G HN 0.195 nan 8.290 nan 0.000 0.545 46 S N 0.441 116.226 115.700 0.142 0.000 2.370 46 S HA -0.163 4.306 4.470 -0.001 0.000 0.226 46 S C 2.392 177.081 174.600 0.148 0.000 1.033 46 S CA 1.545 59.867 58.200 0.202 0.000 1.011 46 S CB -0.289 62.989 63.200 0.130 0.000 0.852 46 S HN 0.546 nan 8.310 nan 0.000 0.457 47 Q N 0.711 120.561 119.800 0.082 0.000 2.050 47 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 47 Q C 2.576 178.610 176.000 0.056 0.000 0.980 47 Q CA 1.380 57.224 55.803 0.067 0.000 0.840 47 Q CB -0.404 28.359 28.738 0.042 0.000 0.898 47 Q HN 0.594 nan 8.270 nan 0.000 0.424 48 A N 0.336 123.156 122.820 0.001 0.000 1.883 48 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 48 A C 1.785 179.356 177.584 -0.022 0.000 1.186 48 A CA 1.463 53.468 52.037 -0.053 0.000 0.624 48 A CB -0.920 17.986 19.000 -0.157 0.000 0.822 48 A HN 0.369 nan 8.150 nan 0.000 0.444 49 Y N -0.252 120.063 120.300 0.025 0.000 2.181 49 Y HA -0.160 4.390 4.550 -0.001 0.000 0.288 49 Y C 2.671 178.576 175.900 0.009 0.000 1.146 49 Y CA 1.370 59.480 58.100 0.017 0.000 1.164 49 Y CB -0.672 37.797 38.460 0.013 0.000 0.982 49 Y HN 0.099 nan 8.280 nan 0.000 0.515 50 V N -0.324 119.703 119.914 0.188 0.000 2.379 50 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 50 V C 2.403 178.570 176.094 0.121 0.000 1.044 50 V CA 1.565 63.932 62.300 0.111 0.000 1.036 50 V CB -0.472 31.434 31.823 0.138 0.000 0.664 50 V HN 0.293 nan 8.190 nan 0.000 0.453 51 R N 0.080 120.661 120.500 0.134 0.000 2.091 51 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 51 R C 2.432 178.799 176.300 0.111 0.000 1.136 51 R CA 1.701 57.880 56.100 0.132 0.000 0.959 51 R CB -0.853 29.496 30.300 0.081 0.000 0.856 51 R HN 0.600 nan 8.270 nan 0.000 0.437 52 G N 1.172 110.024 108.800 0.087 0.000 2.418 52 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 52 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 52 G C 1.208 176.150 174.900 0.071 0.000 1.158 52 G CA 0.702 45.852 45.100 0.084 0.000 0.771 52 G HN 0.290 nan 8.290 nan 0.000 0.545 53 K N -0.350 120.063 120.400 0.020 0.000 2.026 53 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 53 K C 2.288 178.828 176.600 -0.101 0.000 1.048 53 K CA 1.279 57.524 56.287 -0.071 0.000 0.929 53 K CB -0.286 32.104 32.500 -0.183 0.000 0.713 53 K HN 0.291 nan 8.250 nan 0.000 0.439 54 H N 0.213 119.312 119.070 0.049 0.000 2.423 54 H HA 0.046 4.602 4.556 -0.001 0.000 0.297 54 H C 2.134 177.478 175.328 0.027 0.000 1.075 54 H CA 1.238 57.304 56.048 0.031 0.000 1.342 54 H CB -0.176 29.604 29.762 0.030 0.000 1.395 54 H HN 0.268 nan 8.280 nan 0.000 0.530 55 A N 1.332 124.240 122.820 0.146 0.000 1.883 55 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 55 A C 2.097 179.738 177.584 0.096 0.000 1.186 55 A CA 1.899 53.999 52.037 0.106 0.000 0.624 55 A CB -0.312 18.745 19.000 0.094 0.000 0.822 55 A HN 0.266 nan 8.150 nan 0.000 0.444 56 D N -0.350 120.109 120.400 0.099 0.000 2.104 56 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 56 D C 2.063 178.326 176.300 -0.062 0.000 0.994 56 D CA 1.453 55.508 54.000 0.091 0.000 0.830 56 D CB -0.801 40.065 40.800 0.110 0.000 0.959 56 D HN 0.442 nan 8.370 nan 0.000 0.452 57 C N 1.178 120.457 119.300 -0.034 0.000 2.398 57 C HA -0.147 4.313 4.460 -0.001 0.000 0.276 57 C C 2.947 177.916 174.990 -0.036 0.000 1.222 57 C CA 1.047 60.038 59.018 -0.045 0.000 1.746 57 C CB -1.107 26.663 27.740 0.049 0.000 2.039 57 C HN 0.401 nan 8.230 nan 0.000 0.470 58 A N 0.076 122.904 122.820 0.014 0.000 1.978 58 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 58 A C 2.128 179.710 177.584 -0.003 0.000 1.170 58 A CA 1.693 53.737 52.037 0.012 0.000 0.636 58 A CB -0.475 18.544 19.000 0.032 0.000 0.810 58 A HN 0.736 nan 8.150 nan 0.000 0.448 59 K N -0.506 119.893 120.400 -0.003 0.000 2.211 59 K HA -0.067 4.252 4.320 -0.001 0.000 0.203 59 K C 1.531 178.104 176.600 -0.044 0.000 1.050 59 K CA 1.582 57.880 56.287 0.018 0.000 0.945 59 K CB -0.156 32.417 32.500 0.121 0.000 0.732 59 K HN 0.579 nan 8.250 nan 0.000 0.451 60 V N -4.261 115.568 119.914 -0.142 0.000 3.578 60 V HA 0.405 4.525 4.120 -0.001 0.000 0.290 60 V C 0.838 176.872 176.094 -0.100 0.000 1.376 60 V CA 0.338 62.541 62.300 -0.163 0.000 1.083 60 V CB 0.341 31.972 31.823 -0.320 0.000 0.911 60 V HN 0.333 nan 8.190 nan 0.000 0.433 61 G N 1.061 109.820 108.800 -0.069 0.000 2.131 61 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.223 61 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.223 61 G C -0.122 174.756 174.900 -0.037 0.000 0.990 61 G CA 0.115 45.191 45.100 -0.041 0.000 0.671 61 G HN 0.586 nan 8.290 nan 0.000 0.521 62 I N 2.197 122.740 120.570 -0.046 0.000 2.416 62 I HA 0.223 4.392 4.170 -0.001 0.000 0.288 62 I C 1.074 177.193 176.117 0.003 0.000 1.051 62 I CA -0.235 61.049 61.300 -0.026 0.000 1.375 62 I CB 0.989 38.965 38.000 -0.040 0.000 1.407 62 I HN 0.033 nan 8.210 nan 0.000 0.516 63 T N 4.951 119.510 114.554 0.009 0.000 2.916 63 T HA 0.050 4.399 4.350 -0.001 0.000 0.303 63 T C 0.304 175.030 174.700 0.043 0.000 1.025 63 T CA -0.185 61.923 62.100 0.013 0.000 1.142 63 T CB 0.334 69.204 68.868 0.004 0.000 0.947 63 T HN 0.533 nan 8.240 nan 0.000 0.544 64 S N 3.077 118.791 115.700 0.023 0.000 2.452 64 S HA 0.424 4.894 4.470 -0.001 0.000 0.284 64 S C 0.085 174.631 174.600 -0.090 0.000 1.171 64 S CA -0.628 57.569 58.200 -0.005 0.000 1.064 64 S CB 0.099 63.172 63.200 -0.211 0.000 0.967 64 S HN 0.484 nan 8.310 nan 0.000 0.484 65 I N 3.979 124.547 120.570 -0.003 0.000 2.382 65 I HA 0.403 4.572 4.170 -0.001 0.000 0.286 65 I C 0.187 176.294 176.117 -0.018 0.000 1.002 65 I CA -0.425 60.859 61.300 -0.026 0.000 1.135 65 I CB 1.234 39.238 38.000 0.007 0.000 1.288 65 I HN 0.318 nan 8.210 nan 0.000 0.448 66 R N 5.896 126.346 120.500 -0.083 0.000 2.445 66 R HA 0.545 4.884 4.340 -0.001 0.000 0.308 66 R C -0.760 175.530 176.300 -0.017 0.000 0.961 66 R CA -0.984 55.095 56.100 -0.035 0.000 0.862 66 R CB 1.853 32.093 30.300 -0.100 0.000 1.144 66 R HN 0.408 nan 8.270 nan 0.000 0.447 67 R N 2.631 123.137 120.500 0.010 0.000 2.335 67 R HA 0.230 4.569 4.340 -0.001 0.000 0.302 67 R C -1.139 175.173 176.300 0.020 0.000 1.147 67 R CA -0.625 55.473 56.100 -0.004 0.000 1.111 67 R CB 0.982 31.265 30.300 -0.027 0.000 1.122 67 R HN 0.528 nan 8.270 nan 0.000 0.557 68 D N 3.963 124.373 120.400 0.016 0.000 2.317 68 D HA 0.342 4.981 4.640 -0.001 0.000 0.234 68 D C 0.212 176.525 176.300 0.021 0.000 1.112 68 D CA -0.134 53.882 54.000 0.027 0.000 0.840 68 D CB 1.761 42.575 40.800 0.023 0.000 1.078 68 D HN 0.224 nan 8.370 nan 0.000 0.486 69 L N 3.542 124.781 121.223 0.028 0.000 2.354 69 L HA 0.455 4.794 4.340 -0.001 0.000 0.269 69 L C -2.199 174.692 176.870 0.035 0.000 1.005 69 L CA -2.042 52.814 54.840 0.028 0.000 0.819 69 L CB 2.348 44.424 42.059 0.028 0.000 1.311 69 L HN 0.066 nan 8.230 nan 0.000 0.423 70 P HA 0.048 nan 4.420 nan 0.000 0.272 70 P C 0.149 177.485 177.300 0.059 0.000 1.240 70 P CA -0.315 62.808 63.100 0.039 0.000 0.791 70 P CB 0.880 32.599 31.700 0.031 0.000 0.978 71 A N 1.304 124.161 122.820 0.062 0.000 2.125 71 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 71 A C 1.219 178.894 177.584 0.151 0.000 1.156 71 A CA 1.705 53.799 52.037 0.094 0.000 0.671 71 A CB -1.053 17.991 19.000 0.073 0.000 0.794 71 A HN 0.658 nan 8.150 nan 0.000 0.459 72 D N -0.009 120.445 120.400 0.089 0.000 2.463 72 D HA 0.149 4.789 4.640 -0.001 0.000 0.224 72 D C 0.450 176.799 176.300 0.082 0.000 1.174 72 D CA -0.528 53.496 54.000 0.040 0.000 0.829 72 D CB -1.095 39.689 40.800 -0.028 0.000 0.993 72 D HN 0.585 nan 8.370 nan 0.000 0.497 73 I N -0.512 120.144 120.570 0.143 0.000 2.754 73 I HA 0.184 4.353 4.170 -0.001 0.000 0.285 73 I C 0.724 176.968 176.117 0.211 0.000 1.166 73 I CA -0.806 60.569 61.300 0.125 0.000 1.417 73 I CB 0.617 38.669 38.000 0.086 0.000 1.382 73 I HN -0.061 nan 8.210 nan 0.000 0.588 74 S N 2.726 118.503 115.700 0.128 0.000 2.624 74 S HA 0.222 4.691 4.470 -0.001 0.000 0.263 74 S C 0.985 175.637 174.600 0.087 0.000 1.287 74 S CA -0.184 58.093 58.200 0.129 0.000 0.990 74 S CB 1.208 64.450 63.200 0.071 0.000 0.950 74 S HN 0.753 nan 8.310 nan 0.000 0.561 75 T N 1.367 115.961 114.554 0.067 0.000 2.821 75 T HA -0.009 4.340 4.350 -0.001 0.000 0.267 75 T C 2.151 176.864 174.700 0.023 0.000 1.046 75 T CA 1.343 63.457 62.100 0.023 0.000 1.139 75 T CB -0.880 67.998 68.868 0.017 0.000 0.871 75 T HN 0.787 nan 8.240 nan 0.000 0.454 76 A N 1.299 124.136 122.820 0.029 0.000 1.908 76 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 76 A C 2.543 180.139 177.584 0.020 0.000 1.181 76 A CA 2.131 54.181 52.037 0.022 0.000 0.627 76 A CB -1.229 17.784 19.000 0.022 0.000 0.818 76 A HN 0.453 nan 8.150 nan 0.000 0.445 77 T N -0.152 114.417 114.554 0.025 0.000 2.777 77 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 77 T C 1.833 176.543 174.700 0.016 0.000 1.040 77 T CA 1.402 63.515 62.100 0.021 0.000 1.141 77 T CB -0.332 68.553 68.868 0.028 0.000 0.868 77 T HN 0.317 nan 8.240 nan 0.000 0.444 78 L N 2.213 123.447 121.223 0.018 0.000 2.017 78 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 78 L C 1.943 178.823 176.870 0.016 0.000 1.073 78 L CA 1.746 56.594 54.840 0.013 0.000 0.745 78 L CB -0.931 41.130 42.059 0.003 0.000 0.894 78 L HN 0.109 nan 8.230 nan 0.000 0.432 79 N N 0.101 118.812 118.700 0.017 0.000 2.104 79 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 79 N C 1.741 177.261 175.510 0.016 0.000 1.024 79 N CA 1.690 54.753 53.050 0.022 0.000 0.853 79 N CB -0.228 38.271 38.487 0.020 0.000 1.008 79 N HN 0.551 nan 8.380 nan 0.000 0.424 80 E N -0.193 120.012 120.200 0.009 0.000 2.077 80 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 80 E C 1.714 178.306 176.600 -0.013 0.000 0.989 80 E CA 1.489 57.889 56.400 0.000 0.000 0.800 80 E CB -0.123 29.576 29.700 -0.000 0.000 0.746 80 E HN 0.369 nan 8.360 nan 0.000 0.452 81 T N 1.423 115.967 114.554 -0.016 0.000 2.708 81 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 81 T C 2.007 176.660 174.700 -0.077 0.000 1.037 81 T CA 0.936 63.009 62.100 -0.045 0.000 1.146 81 T CB -0.224 68.623 68.868 -0.034 0.000 0.865 81 T HN 0.109 nan 8.240 nan 0.000 0.435 82 I N 1.576 122.132 120.570 -0.023 0.000 2.127 82 I HA -0.217 3.952 4.170 -0.001 0.000 0.241 82 I C 2.342 178.467 176.117 0.013 0.000 1.075 82 I CA 1.420 62.735 61.300 0.025 0.000 1.334 82 I CB -0.495 37.573 38.000 0.113 0.000 1.040 82 I HN 0.144 nan 8.210 nan 0.000 0.405 83 D N 0.464 120.873 120.400 0.015 0.000 2.149 83 D HA -0.213 4.426 4.640 -0.001 0.000 0.198 83 D C 2.069 178.360 176.300 -0.015 0.000 0.990 83 D CA 1.036 55.045 54.000 0.014 0.000 0.839 83 D CB -0.326 40.482 40.800 0.013 0.000 0.948 83 D HN 0.374 nan 8.370 nan 0.000 0.460 84 E N 0.744 120.917 120.200 -0.045 0.000 2.031 84 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 84 E C 2.328 178.868 176.600 -0.100 0.000 0.994 84 E CA 0.555 56.918 56.400 -0.062 0.000 0.800 84 E CB -0.239 29.422 29.700 -0.065 0.000 0.752 84 E HN 0.274 nan 8.360 nan 0.000 0.447 85 L N 1.075 122.176 121.223 -0.204 0.000 2.083 85 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 85 L C 2.358 179.139 176.870 -0.147 0.000 1.083 85 L CA 0.971 55.605 54.840 -0.343 0.000 0.752 85 L CB -0.580 40.910 42.059 -0.949 0.000 0.899 85 L HN 0.133 nan 8.230 nan 0.000 0.433 86 N N 0.436 119.125 118.700 -0.019 0.000 2.149 86 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 86 N C 1.683 177.225 175.510 0.053 0.000 1.019 86 N CA 1.653 54.772 53.050 0.115 0.000 0.857 86 N CB -0.164 38.393 38.487 0.116 0.000 0.997 86 N HN 0.317 nan 8.380 nan 0.000 0.426 87 A N -0.152 122.676 122.820 0.013 0.000 2.195 87 A HA 0.045 4.364 4.320 -0.001 0.000 0.210 87 A C 0.877 178.460 177.584 -0.002 0.000 1.165 87 A CA -0.212 51.829 52.037 0.007 0.000 0.806 87 A CB -0.162 18.838 19.000 0.000 0.000 0.847 87 A HN 0.136 nan 8.150 nan 0.000 0.482 88 N N 1.444 120.134 118.700 -0.016 0.000 2.416 88 N HA 0.082 4.821 4.740 -0.001 0.000 0.265 88 N C -1.691 173.817 175.510 -0.002 0.000 1.195 88 N CA -1.662 51.376 53.050 -0.020 0.000 0.943 88 N CB 1.242 39.701 38.487 -0.046 0.000 1.115 88 N HN 0.126 nan 8.380 nan 0.000 0.481 89 P HA -0.009 nan 4.420 nan 0.000 0.229 89 P C -0.039 177.266 177.300 0.007 0.000 1.160 89 P CA 0.788 63.891 63.100 0.006 0.000 0.777 89 P CB 0.565 32.266 31.700 0.002 0.000 0.814 90 D N -1.050 119.351 120.400 0.003 0.000 2.349 90 D HA -0.003 4.636 4.640 -0.001 0.000 0.215 90 D C 0.299 176.607 176.300 0.014 0.000 1.016 90 D CA 0.215 54.218 54.000 0.005 0.000 0.870 90 D CB -0.532 40.267 40.800 -0.002 0.000 0.917 90 D HN 0.111 nan 8.370 nan 0.000 0.524 91 C N 1.856 121.168 119.300 0.019 0.000 2.192 91 C HA 0.255 4.714 4.460 -0.001 0.000 0.337 91 C C 2.199 177.233 174.990 0.073 0.000 1.103 91 C CA -0.150 58.895 59.018 0.044 0.000 1.581 91 C CB -1.166 26.586 27.740 0.020 0.000 2.070 91 C HN 0.335 nan 8.230 nan 0.000 0.485 92 T N 2.921 117.515 114.554 0.066 0.000 2.942 92 T HA 0.289 4.638 4.350 -0.001 0.000 0.265 92 T C 0.772 175.517 174.700 0.075 0.000 1.062 92 T CA 1.192 63.326 62.100 0.057 0.000 1.139 92 T CB -0.083 68.803 68.868 0.030 0.000 0.883 92 T HN 1.001 nan 8.240 nan 0.000 0.468 93 G N -0.356 108.508 108.800 0.107 0.000 2.677 93 G HA2 0.577 4.536 3.960 -0.001 0.000 0.291 93 G HA3 0.577 4.536 3.960 -0.001 0.000 0.291 93 G C -1.818 173.207 174.900 0.209 0.000 1.435 93 G CA -0.713 44.453 45.100 0.110 0.000 0.826 93 G HN 0.567 nan 8.290 nan 0.000 0.491 94 Y N -1.064 119.245 120.300 0.014 0.000 2.705 94 Y HA 0.821 5.371 4.550 -0.001 0.000 0.332 94 Y C -1.011 174.897 175.900 0.013 0.000 1.221 94 Y CA -1.850 56.261 58.100 0.018 0.000 1.059 94 Y CB 1.218 39.695 38.460 0.028 0.000 1.298 94 Y HN 0.926 nan 8.280 nan 0.000 0.459 95 I N -0.732 119.924 120.570 0.144 0.000 2.828 95 I HA 0.828 4.997 4.170 -0.001 0.000 0.302 95 I C -1.652 174.547 176.117 0.137 0.000 1.101 95 I CA -1.337 59.981 61.300 0.030 0.000 1.031 95 I CB 2.342 40.342 38.000 -0.001 0.000 1.231 95 I HN 0.458 nan 8.210 nan 0.000 0.427 96 V N 3.718 123.672 119.914 0.067 0.000 2.347 96 V HA 0.429 4.549 4.120 -0.001 0.000 0.280 96 V C -0.010 176.104 176.094 0.033 0.000 1.021 96 V CA -0.452 61.900 62.300 0.085 0.000 0.847 96 V CB 0.988 32.858 31.823 0.078 0.000 0.990 96 V HN 0.867 nan 8.190 nan 0.000 0.444 97 Q N 4.166 123.992 119.800 0.043 0.000 2.313 97 Q HA 0.417 4.756 4.340 -0.001 0.000 0.266 97 Q C -1.157 174.853 176.000 0.016 0.000 0.989 97 Q CA 0.156 55.974 55.803 0.024 0.000 0.890 97 Q CB 1.022 29.793 28.738 0.055 0.000 1.200 97 Q HN 0.544 nan 8.270 nan 0.000 0.396 98 L N 6.348 127.567 121.223 -0.007 0.000 2.330 98 L HA 0.683 5.022 4.340 -0.001 0.000 0.271 98 L C -2.113 174.765 176.870 0.013 0.000 1.013 98 L CA -2.041 52.796 54.840 -0.006 0.000 0.816 98 L CB 1.417 43.459 42.059 -0.028 0.000 1.287 98 L HN 0.755 nan 8.230 nan 0.000 0.435 99 P HA 0.319 nan 4.420 nan 0.000 0.284 99 P C -1.001 176.305 177.300 0.009 0.000 1.258 99 P CA -0.634 62.471 63.100 0.008 0.000 0.824 99 P CB 1.247 32.955 31.700 0.013 0.000 1.038 100 L N 3.493 124.712 121.223 -0.007 0.000 2.399 100 L HA 0.432 4.771 4.340 -0.001 0.000 0.266 100 L C -1.907 174.950 176.870 -0.021 0.000 1.114 100 L CA -2.032 52.796 54.840 -0.020 0.000 0.804 100 L CB -0.945 41.084 42.059 -0.050 0.000 1.146 100 L HN 0.311 nan 8.230 nan 0.000 0.451 101 P HA -0.057 nan 4.420 nan 0.000 0.264 101 P C 0.190 177.471 177.300 -0.030 0.000 1.173 101 P CA 0.166 63.281 63.100 0.024 0.000 0.761 101 P CB 0.388 32.136 31.700 0.079 0.000 0.794 102 K N 2.355 122.787 120.400 0.052 0.000 2.211 102 K HA -0.157 4.162 4.320 -0.001 0.000 0.203 102 K C 1.740 178.359 176.600 0.033 0.000 1.050 102 K CA 1.446 57.753 56.287 0.032 0.000 0.945 102 K CB -0.699 31.832 32.500 0.052 0.000 0.732 102 K HN 0.718 nan 8.250 nan 0.000 0.451 103 H N 0.145 119.219 119.070 0.006 0.000 2.545 103 H HA 0.054 4.609 4.556 -0.001 0.000 0.282 103 H C 0.295 175.627 175.328 0.006 0.000 1.020 103 H CA 0.183 56.234 56.048 0.006 0.000 1.243 103 H CB -0.411 29.355 29.762 0.006 0.000 1.377 103 H HN 0.017 nan 8.280 nan 0.000 0.581 104 L N 2.026 122.990 121.223 -0.431 0.000 2.309 104 L HA 0.146 4.485 4.340 -0.001 0.000 0.282 104 L C 0.210 176.997 176.870 -0.138 0.000 1.036 104 L CA -0.819 53.831 54.840 -0.316 0.000 0.806 104 L CB 1.680 43.517 42.059 -0.368 0.000 1.220 104 L HN 0.001 nan 8.230 nan 0.000 0.429 105 D N 2.673 123.021 120.400 -0.086 0.000 2.359 105 D HA -0.015 4.624 4.640 -0.001 0.000 0.250 105 D C 0.858 177.128 176.300 -0.051 0.000 1.264 105 D CA 0.304 54.273 54.000 -0.052 0.000 0.911 105 D CB 0.997 41.778 40.800 -0.033 0.000 1.056 105 D HN 0.581 nan 8.370 nan 0.000 0.499 106 E N 3.023 123.193 120.200 -0.050 0.000 2.051 106 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 106 E C 1.536 178.107 176.600 -0.047 0.000 0.991 106 E CA 0.635 57.007 56.400 -0.046 0.000 0.799 106 E CB 0.183 29.857 29.700 -0.042 0.000 0.748 106 E HN 0.507 nan 8.360 nan 0.000 0.449 107 N N -0.292 118.378 118.700 -0.049 0.000 2.188 107 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 107 N C 1.736 177.210 175.510 -0.061 0.000 1.018 107 N CA 0.962 53.975 53.050 -0.061 0.000 0.858 107 N CB 0.021 38.474 38.487 -0.058 0.000 0.989 107 N HN 0.132 nan 8.380 nan 0.000 0.426 108 A N 0.892 123.687 122.820 -0.041 0.000 1.933 108 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 108 A C 2.321 179.894 177.584 -0.019 0.000 1.175 108 A CA 1.692 53.712 52.037 -0.028 0.000 0.628 108 A CB -0.611 18.378 19.000 -0.018 0.000 0.814 108 A HN 0.413 nan 8.150 nan 0.000 0.444 109 A N -0.173 122.635 122.820 -0.020 0.000 1.873 109 A HA 0.021 4.340 4.320 -0.001 0.000 0.215 109 A C 2.136 179.722 177.584 0.003 0.000 1.186 109 A CA 1.360 53.398 52.037 0.002 0.000 0.616 109 A CB -0.603 18.396 19.000 -0.001 0.000 0.823 109 A HN 0.455 nan 8.150 nan 0.000 0.442 110 L N -0.554 120.644 121.223 -0.040 0.000 2.079 110 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 110 L C 2.457 179.231 176.870 -0.161 0.000 1.081 110 L CA 1.632 56.421 54.840 -0.085 0.000 0.752 110 L CB -0.575 41.412 42.059 -0.119 0.000 0.896 110 L HN 0.468 nan 8.230 nan 0.000 0.433 111 E N -0.472 119.630 120.200 -0.164 0.000 2.274 111 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 111 E C 2.175 178.829 176.600 0.090 0.000 0.996 111 E CA 0.245 56.535 56.400 -0.183 0.000 0.840 111 E CB 0.040 29.670 29.700 -0.117 0.000 0.772 111 E HN 0.326 nan 8.360 nan 0.000 0.491 112 R N 1.027 121.573 120.500 0.075 0.000 2.193 112 R HA -0.005 4.334 4.340 -0.001 0.000 0.213 112 R C 0.375 176.772 176.300 0.162 0.000 1.055 112 R CA 0.080 56.247 56.100 0.111 0.000 0.995 112 R CB 0.219 30.565 30.300 0.077 0.000 0.893 112 R HN -0.062 nan 8.270 nan 0.000 0.459 113 V N 2.584 122.608 119.914 0.183 0.000 2.788 113 V HA -0.116 4.003 4.120 -0.001 0.000 0.307 113 V C 0.280 176.438 176.094 0.106 0.000 1.069 113 V CA 0.232 62.627 62.300 0.158 0.000 1.173 113 V CB 0.742 32.567 31.823 0.004 0.000 0.925 113 V HN 0.210 nan 8.190 nan 0.000 0.492 114 D N 6.471 126.893 120.400 0.038 0.000 2.343 114 D HA 0.147 4.786 4.640 -0.001 0.000 0.255 114 D C -1.487 174.687 176.300 -0.210 0.000 1.187 114 D CA -1.952 52.011 54.000 -0.063 0.000 0.875 114 D CB 1.795 42.604 40.800 0.015 0.000 1.136 114 D HN 0.232 nan 8.370 nan 0.000 0.469 115 P HA -0.125 nan 4.420 nan 0.000 0.220 115 P C 0.800 177.981 177.300 -0.199 0.000 1.144 115 P CA 1.069 63.901 63.100 -0.447 0.000 0.800 115 P CB 0.152 31.554 31.700 -0.496 0.000 0.772 116 A N -0.379 122.360 122.820 -0.135 0.000 2.119 116 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 116 A C 1.717 179.272 177.584 -0.047 0.000 1.153 116 A CA 1.181 53.176 52.037 -0.070 0.000 0.692 116 A CB -0.603 18.372 19.000 -0.042 0.000 0.799 116 A HN 0.183 nan 8.150 nan 0.000 0.458 117 K N -0.031 120.331 120.400 -0.063 0.000 2.478 117 K HA 0.064 4.383 4.320 -0.001 0.000 0.205 117 K C -0.671 175.833 176.600 -0.160 0.000 1.033 117 K CA -0.120 56.141 56.287 -0.043 0.000 1.091 117 K CB 0.351 32.902 32.500 0.084 0.000 0.844 117 K HN 0.262 nan 8.250 nan 0.000 0.507 118 D N 1.495 121.803 120.400 -0.153 0.000 2.498 118 D HA 0.110 4.749 4.640 -0.001 0.000 0.229 118 D C 0.967 177.211 176.300 -0.093 0.000 1.188 118 D CA -0.180 53.728 54.000 -0.153 0.000 1.028 118 D CB 0.711 41.459 40.800 -0.087 0.000 1.087 118 D HN 0.210 nan 8.370 nan 0.000 0.510 119 A N 3.287 126.049 122.820 -0.097 0.000 2.015 119 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 119 A C 1.817 179.386 177.584 -0.026 0.000 1.163 119 A CA 0.915 52.928 52.037 -0.040 0.000 0.646 119 A CB -0.014 18.973 19.000 -0.021 0.000 0.806 119 A HN 0.432 nan 8.150 nan 0.000 0.448 120 D N -0.968 119.406 120.400 -0.043 0.000 2.317 120 D HA 0.139 4.778 4.640 -0.001 0.000 0.211 120 D C 1.494 177.782 176.300 -0.019 0.000 0.966 120 D CA 1.179 55.160 54.000 -0.030 0.000 0.876 120 D CB -0.176 40.596 40.800 -0.048 0.000 0.927 120 D HN 0.541 nan 8.370 nan 0.000 0.519 121 G N 0.796 109.585 108.800 -0.019 0.000 2.225 121 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.267 121 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.267 121 G C 0.740 175.638 174.900 -0.004 0.000 1.024 121 G CA 0.457 45.552 45.100 -0.008 0.000 0.784 121 G HN 0.426 nan 8.290 nan 0.000 0.507 122 L N -0.635 120.585 121.223 -0.006 0.000 2.808 122 L HA 0.289 4.629 4.340 -0.001 0.000 0.246 122 L C 1.091 177.958 176.870 -0.006 0.000 1.153 122 L CA -0.679 54.151 54.840 -0.015 0.000 0.956 122 L CB 0.224 42.259 42.059 -0.040 0.000 1.270 122 L HN 0.401 nan 8.230 nan 0.000 0.528 123 H N 2.653 121.684 119.070 -0.065 0.000 2.964 123 H HA 0.024 4.579 4.556 -0.002 0.000 0.328 123 H C -1.316 173.986 175.328 -0.044 0.000 1.030 123 H CA -0.924 55.088 56.048 -0.061 0.000 1.445 123 H CB 1.167 30.886 29.762 -0.071 0.000 1.449 123 H HN -0.120 nan 8.280 nan 0.000 0.581 124 P HA -0.193 nan 4.420 nan 0.000 0.217 124 P C 1.103 178.484 177.300 0.135 0.000 1.148 124 P CA 1.556 64.653 63.100 -0.004 0.000 0.828 124 P CB 0.189 31.834 31.700 -0.090 0.000 0.783 125 T N -0.410 114.375 114.554 0.385 0.000 2.746 125 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 125 T C 1.730 176.476 174.700 0.077 0.000 1.039 125 T CA 1.731 63.940 62.100 0.180 0.000 1.142 125 T CB -0.908 68.010 68.868 0.083 0.000 0.866 125 T HN 0.332 nan 8.240 nan 0.000 0.444 126 N N 0.624 119.372 118.700 0.081 0.000 2.216 126 N HA 0.112 4.852 4.740 -0.001 0.000 0.183 126 N C 1.782 177.306 175.510 0.024 0.000 1.017 126 N CA 0.531 53.597 53.050 0.026 0.000 0.861 126 N CB -0.198 38.299 38.487 0.016 0.000 0.986 126 N HN 0.232 nan 8.380 nan 0.000 0.428 127 L N 0.332 121.575 121.223 0.034 0.000 2.083 127 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 127 L C 2.500 179.376 176.870 0.010 0.000 1.083 127 L CA 1.047 55.895 54.840 0.013 0.000 0.752 127 L CB -0.595 41.467 42.059 0.005 0.000 0.899 127 L HN 0.289 nan 8.230 nan 0.000 0.433 128 G N -0.492 108.319 108.800 0.019 0.000 2.403 128 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 128 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 128 G C 1.728 176.633 174.900 0.007 0.000 1.154 128 G CA 0.195 45.302 45.100 0.012 0.000 0.784 128 G HN 0.257 nan 8.290 nan 0.000 0.538 129 R N -0.632 119.872 120.500 0.008 0.000 2.096 129 R HA 0.006 4.346 4.340 -0.001 0.000 0.235 129 R C 2.406 178.705 176.300 -0.001 0.000 1.127 129 R CA 0.978 57.078 56.100 0.001 0.000 0.968 129 R CB -0.427 29.871 30.300 -0.004 0.000 0.861 129 R HN 0.368 nan 8.270 nan 0.000 0.440 130 L N 0.675 121.897 121.223 -0.001 0.000 2.046 130 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 130 L C 1.971 178.838 176.870 -0.004 0.000 1.077 130 L CA 1.627 56.464 54.840 -0.004 0.000 0.747 130 L CB -0.381 41.675 42.059 -0.006 0.000 0.896 130 L HN -0.091 nan 8.230 nan 0.000 0.432 131 V N -0.173 119.739 119.914 -0.002 0.000 2.287 131 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 131 V C 2.476 178.569 176.094 -0.002 0.000 1.053 131 V CA 2.167 64.466 62.300 -0.002 0.000 1.027 131 V CB -0.646 31.176 31.823 -0.001 0.000 0.646 131 V HN 0.461 nan 8.190 nan 0.000 0.447 132 L N 0.045 121.267 121.223 -0.002 0.000 2.554 132 L HA 0.262 4.601 4.340 -0.001 0.000 0.226 132 L C 1.727 178.596 176.870 -0.002 0.000 1.137 132 L CA 0.844 55.683 54.840 -0.002 0.000 0.863 132 L CB -0.456 41.603 42.059 -0.001 0.000 0.985 132 L HN 0.591 nan 8.230 nan 0.000 0.451 133 G N 0.226 109.024 108.800 -0.003 0.000 2.136 133 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.242 133 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.242 133 G C 0.237 175.135 174.900 -0.003 0.000 0.989 133 G CA 0.248 45.346 45.100 -0.003 0.000 0.682 133 G HN 0.268 nan 8.290 nan 0.000 0.522 134 T N 2.651 117.203 114.554 -0.003 0.000 2.749 134 T HA 0.496 4.845 4.350 -0.001 0.000 0.295 134 T C -1.993 172.704 174.700 -0.005 0.000 0.936 134 T CA -0.716 61.382 62.100 -0.004 0.000 1.060 134 T CB 1.719 70.583 68.868 -0.005 0.000 0.904 134 T HN 0.130 nan 8.240 nan 0.000 0.500 135 P HA 0.472 nan 4.420 nan 0.000 0.268 135 P C -0.838 176.458 177.300 -0.006 0.000 1.204 135 P CA -0.134 62.965 63.100 -0.003 0.000 0.768 135 P CB 0.515 32.215 31.700 -0.000 0.000 0.842 136 A N 3.789 126.606 122.820 -0.006 0.000 2.544 136 A HA 0.607 4.927 4.320 -0.001 0.000 0.291 136 A C -2.993 174.587 177.584 -0.007 0.000 1.055 136 A CA -1.254 50.776 52.037 -0.011 0.000 0.651 136 A CB -0.202 18.788 19.000 -0.016 0.000 1.296 136 A HN 0.277 nan 8.150 nan 0.000 0.431 137 P HA 0.344 nan 4.420 nan 0.000 0.263 137 P C -0.909 176.390 177.300 -0.003 0.000 1.175 137 P CA 0.226 63.324 63.100 -0.004 0.000 0.761 137 P CB 0.145 31.836 31.700 -0.014 0.000 0.794 138 L N 6.089 127.312 121.223 0.000 0.000 2.334 138 L HA 0.564 4.904 4.340 -0.001 0.000 0.273 138 L C -2.243 174.618 176.870 -0.014 0.000 1.013 138 L CA -2.647 52.186 54.840 -0.013 0.000 0.816 138 L CB 1.038 43.082 42.059 -0.025 0.000 1.278 138 L HN 0.243 nan 8.230 nan 0.000 0.431 139 P HA 0.138 nan 4.420 nan 0.000 0.271 139 P C 0.436 177.717 177.300 -0.032 0.000 1.216 139 P CA -0.267 62.819 63.100 -0.023 0.000 0.776 139 P CB 0.584 32.267 31.700 -0.028 0.000 0.881 140 C N 1.121 120.421 119.300 -0.000 0.000 2.446 140 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 140 C C 2.612 177.598 174.990 -0.006 0.000 1.275 140 C CA 1.491 60.534 59.018 0.041 0.000 1.727 140 C CB -1.751 26.042 27.740 0.089 0.000 2.010 140 C HN 0.595 nan 8.230 nan 0.000 0.486 141 T N 1.708 116.256 114.554 -0.011 0.000 2.737 141 T HA -0.080 4.270 4.350 -0.001 0.000 0.265 141 T C -0.303 174.362 174.700 -0.059 0.000 1.038 141 T CA 1.725 63.816 62.100 -0.014 0.000 1.144 141 T CB -1.401 67.465 68.868 -0.004 0.000 0.866 141 T HN 0.388 nan 8.240 nan 0.000 0.434 142 P HA -0.055 nan 4.420 nan 0.000 0.215 142 P C 1.576 178.776 177.300 -0.166 0.000 1.153 142 P CA 1.115 64.161 63.100 -0.089 0.000 0.853 142 P CB -0.048 31.610 31.700 -0.069 0.000 0.788 143 R N -0.802 119.540 120.500 -0.263 0.000 2.094 143 R HA -0.109 4.230 4.340 -0.001 0.000 0.239 143 R C 2.540 178.396 176.300 -0.740 0.000 1.137 143 R CA 1.930 57.703 56.100 -0.546 0.000 0.943 143 R CB -1.651 28.187 30.300 -0.770 0.000 0.850 143 R HN 0.259 nan 8.270 nan 0.000 0.433 144 G N 1.141 109.599 108.800 -0.570 0.000 2.422 144 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 144 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 144 G C 1.494 176.392 174.900 -0.004 0.000 1.146 144 G CA 0.620 45.620 45.100 -0.167 0.000 0.769 144 G HN 0.174 nan 8.290 nan 0.000 0.547 145 I N 0.283 120.826 120.570 -0.045 0.000 2.127 145 I HA -0.191 3.978 4.170 -0.001 0.000 0.241 145 I C 2.797 178.906 176.117 -0.013 0.000 1.075 145 I CA 0.729 62.020 61.300 -0.015 0.000 1.334 145 I CB -0.463 37.518 38.000 -0.031 0.000 1.040 145 I HN 0.025 nan 8.210 nan 0.000 0.405 146 V N 0.402 120.284 119.914 -0.053 0.000 2.332 146 V HA -0.361 3.759 4.120 -0.001 0.000 0.248 146 V C 2.513 178.612 176.094 0.007 0.000 1.055 146 V CA 2.490 64.767 62.300 -0.038 0.000 1.038 146 V CB -0.933 30.852 31.823 -0.065 0.000 0.651 146 V HN 0.501 nan 8.190 nan 0.000 0.450 147 H N -0.613 118.418 119.070 -0.065 0.000 2.352 147 H HA -0.186 4.369 4.556 -0.002 0.000 0.299 147 H C 1.972 177.366 175.328 0.110 0.000 1.097 147 H CA 2.165 58.248 56.048 0.058 0.000 1.311 147 H CB -0.066 29.816 29.762 0.200 0.000 1.377 147 H HN 0.289 nan 8.280 nan 0.000 0.504 148 L N 0.074 121.425 121.223 0.214 0.000 2.056 148 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 148 L C 2.133 179.074 176.870 0.119 0.000 1.078 148 L CA 1.387 56.347 54.840 0.201 0.000 0.749 148 L CB -0.693 41.465 42.059 0.164 0.000 0.901 148 L HN 0.391 nan 8.230 nan 0.000 0.433 149 L N -0.755 120.487 121.223 0.031 0.000 1.989 149 L HA -0.265 4.074 4.340 -0.001 0.000 0.211 149 L C 2.783 179.642 176.870 -0.017 0.000 1.071 149 L CA 1.727 56.556 54.840 -0.020 0.000 0.749 149 L CB -0.592 41.441 42.059 -0.042 0.000 0.890 149 L HN 0.227 nan 8.230 nan 0.000 0.431 150 R N -0.533 119.938 120.500 -0.048 0.000 2.105 150 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 150 R C 2.385 178.622 176.300 -0.105 0.000 1.135 150 R CA 1.199 57.251 56.100 -0.081 0.000 0.967 150 R CB -0.389 29.849 30.300 -0.102 0.000 0.861 150 R HN 0.146 nan 8.270 nan 0.000 0.442 151 R N 0.440 120.855 120.500 -0.142 0.000 2.105 151 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 151 R C 0.794 176.982 176.300 -0.187 0.000 1.135 151 R CA 1.598 57.595 56.100 -0.171 0.000 0.967 151 R CB -0.350 29.884 30.300 -0.111 0.000 0.861 151 R HN 0.277 nan 8.270 nan 0.000 0.442 152 Y N 0.787 121.029 120.300 -0.095 0.000 2.532 152 Y HA 0.197 4.746 4.550 -0.001 0.000 0.283 152 Y C -0.101 175.732 175.900 -0.112 0.000 1.181 152 Y CA -0.110 57.938 58.100 -0.087 0.000 1.256 152 Y CB 0.242 38.630 38.460 -0.120 0.000 1.112 152 Y HN 0.107 nan 8.280 nan 0.000 0.521 153 D N 0.168 120.560 120.400 -0.013 0.000 2.837 153 D HA -0.221 4.419 4.640 -0.001 0.000 0.230 153 D C -0.394 175.883 176.300 -0.038 0.000 1.152 153 D CA 0.753 54.737 54.000 -0.026 0.000 0.736 153 D CB -1.426 39.366 40.800 -0.013 0.000 1.084 153 D HN 0.356 nan 8.370 nan 0.000 0.429 154 I N 0.823 121.352 120.570 -0.069 0.000 2.352 154 I HA 0.034 4.204 4.170 -0.001 0.000 0.290 154 I C 0.921 177.004 176.117 -0.057 0.000 1.036 154 I CA -0.172 61.068 61.300 -0.100 0.000 1.336 154 I CB 1.049 38.942 38.000 -0.179 0.000 1.407 154 I HN -0.194 nan 8.210 nan 0.000 0.497 155 S N 6.118 121.796 115.700 -0.037 0.000 2.537 155 S HA 0.063 4.532 4.470 -0.001 0.000 0.286 155 S C 0.937 175.524 174.600 -0.022 0.000 1.299 155 S CA -0.311 57.876 58.200 -0.023 0.000 1.067 155 S CB 0.714 63.907 63.200 -0.011 0.000 0.864 155 S HN 0.653 nan 8.310 nan 0.000 0.494 156 I N 1.707 122.266 120.570 -0.018 0.000 3.883 156 I HA 0.485 4.655 4.170 -0.001 0.000 0.305 156 I C 0.865 176.979 176.117 -0.005 0.000 1.247 156 I CA -0.088 61.204 61.300 -0.013 0.000 1.350 156 I CB -0.281 37.708 38.000 -0.018 0.000 1.194 156 I HN 0.512 nan 8.210 nan 0.000 0.441 157 A N 1.487 124.303 122.820 -0.007 0.000 2.524 157 A HA 0.443 4.762 4.320 -0.001 0.000 0.250 157 A C 1.576 179.160 177.584 -0.001 0.000 1.078 157 A CA 0.544 52.579 52.037 -0.004 0.000 0.761 157 A CB -1.161 17.836 19.000 -0.006 0.000 1.012 157 A HN 1.429 nan 8.150 nan 0.000 0.500 158 G N 1.220 110.020 108.800 -0.001 0.000 2.245 158 G HA2 0.075 4.034 3.960 -0.001 0.000 0.264 158 G HA3 0.075 4.034 3.960 -0.001 0.000 0.264 158 G C 0.702 175.610 174.900 0.013 0.000 0.985 158 G CA 0.597 45.698 45.100 0.000 0.000 0.625 158 G HN 2.237 nan 8.290 nan 0.000 0.536 159 A N 0.106 122.938 122.820 0.020 0.000 2.445 159 A HA 0.533 4.852 4.320 -0.001 0.000 0.242 159 A C 0.245 177.885 177.584 0.094 0.000 1.075 159 A CA 0.484 52.546 52.037 0.042 0.000 0.777 159 A CB 0.112 19.126 19.000 0.022 0.000 1.013 159 A HN 0.816 nan 8.150 nan 0.000 0.493 160 H N 1.775 120.835 119.070 -0.018 0.000 2.705 160 H HA 0.470 5.025 4.556 -0.002 0.000 0.291 160 H C -1.021 174.294 175.328 -0.022 0.000 1.085 160 H CA -0.588 55.449 56.048 -0.019 0.000 1.357 160 H CB 0.491 30.242 29.762 -0.017 0.000 1.419 160 H HN 0.364 nan 8.280 nan 0.000 0.462 161 V N 6.578 126.580 119.914 0.148 0.000 2.435 161 V HA 0.149 4.268 4.120 -0.001 0.000 0.290 161 V C -0.133 175.922 176.094 -0.065 0.000 1.030 161 V CA -0.797 61.497 62.300 -0.009 0.000 0.881 161 V CB 1.588 33.419 31.823 0.014 0.000 0.983 161 V HN 0.490 nan 8.190 nan 0.000 0.445 162 V N 5.694 125.516 119.914 -0.154 0.000 2.347 162 V HA 0.368 4.487 4.120 -0.001 0.000 0.280 162 V C -0.071 175.982 176.094 -0.068 0.000 1.021 162 V CA -0.485 61.739 62.300 -0.127 0.000 0.847 162 V CB 1.769 33.483 31.823 -0.183 0.000 0.990 162 V HN 0.636 nan 8.190 nan 0.000 0.444 163 V N 7.019 126.913 119.914 -0.034 0.000 2.383 163 V HA 0.462 4.582 4.120 -0.001 0.000 0.275 163 V C -0.020 176.066 176.094 -0.014 0.000 1.036 163 V CA -0.336 61.953 62.300 -0.018 0.000 0.889 163 V CB 1.478 33.301 31.823 0.000 0.000 0.985 163 V HN 0.665 nan 8.190 nan 0.000 0.459 164 I N 4.679 125.242 120.570 -0.012 0.000 2.330 164 I HA 0.793 4.963 4.170 -0.001 0.000 0.289 164 I C 0.632 176.762 176.117 0.022 0.000 1.001 164 I CA -0.095 61.204 61.300 -0.001 0.000 1.193 164 I CB 1.280 39.274 38.000 -0.010 0.000 1.345 164 I HN 0.857 nan 8.210 nan 0.000 0.461 165 G N 5.264 114.097 108.800 0.054 0.000 2.525 165 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.685 165 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.685 165 G C -0.427 174.509 174.900 0.060 0.000 1.285 165 G CA -0.964 44.171 45.100 0.057 0.000 0.849 165 G HN 0.876 nan 8.290 nan 0.000 0.653 166 R N 0.495 121.021 120.500 0.043 0.000 2.599 166 R HA 0.517 4.856 4.340 -0.001 0.000 0.451 166 R C 0.796 177.093 176.300 -0.005 0.000 0.988 166 R CA -0.087 56.026 56.100 0.022 0.000 1.085 166 R CB 0.549 30.852 30.300 0.005 0.000 1.452 166 R HN 1.276 nan 8.270 nan 0.000 0.596 167 G N 0.634 109.432 108.800 -0.003 0.000 2.491 167 G HA2 0.210 4.169 3.960 -0.001 0.000 0.238 167 G HA3 0.210 4.169 3.960 -0.001 0.000 0.238 167 G C 1.097 175.986 174.900 -0.018 0.000 1.277 167 G CA -0.155 44.937 45.100 -0.013 0.000 0.851 167 G HN 0.198 nan 8.290 nan 0.000 0.573 168 V N -0.095 119.804 119.914 -0.025 0.000 3.141 168 V HA -0.034 4.085 4.120 -0.001 0.000 0.265 168 V C 2.108 178.184 176.094 -0.029 0.000 1.126 168 V CA 2.089 64.372 62.300 -0.028 0.000 1.141 168 V CB -0.815 30.987 31.823 -0.034 0.000 0.743 168 V HN 0.838 nan 8.190 nan 0.000 0.492 169 T N -3.822 110.714 114.554 -0.030 0.000 3.022 169 T HA 0.294 4.643 4.350 -0.001 0.000 0.250 169 T C 1.106 175.791 174.700 -0.026 0.000 1.060 169 T CA 0.887 62.968 62.100 -0.032 0.000 1.013 169 T CB 0.816 69.660 68.868 -0.041 0.000 0.982 169 T HN 0.333 nan 8.240 nan 0.000 0.508 170 V N 0.591 120.493 119.914 -0.020 0.000 4.213 170 V HA 0.463 4.582 4.120 -0.001 0.000 0.179 170 V C 2.800 178.886 176.094 -0.012 0.000 1.148 170 V CA 0.445 62.735 62.300 -0.016 0.000 1.346 170 V CB -0.902 30.915 31.823 -0.010 0.000 1.703 170 V HN 0.347 nan 8.190 nan 0.000 0.525 171 G N 0.007 108.805 108.800 -0.004 0.000 2.469 171 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.219 171 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.219 171 G C 1.601 176.503 174.900 0.004 0.000 1.150 171 G CA 1.552 46.655 45.100 0.004 0.000 0.763 171 G HN 0.341 nan 8.290 nan 0.000 0.561 172 R N 0.649 121.149 120.500 -0.001 0.000 2.061 172 R HA -0.037 4.302 4.340 -0.001 0.000 0.230 172 R C 0.164 176.461 176.300 -0.006 0.000 1.140 172 R CA 1.716 57.814 56.100 -0.002 0.000 0.940 172 R CB -0.602 29.692 30.300 -0.011 0.000 0.839 172 R HN 0.337 nan 8.270 nan 0.000 0.429 173 P HA -0.176 nan 4.420 nan 0.000 0.220 173 P C 1.375 178.664 177.300 -0.018 0.000 1.148 173 P CA 1.113 64.203 63.100 -0.016 0.000 0.803 173 P CB -0.074 31.613 31.700 -0.021 0.000 0.782 174 L N -0.205 121.008 121.223 -0.018 0.000 2.042 174 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 174 L C 2.501 179.364 176.870 -0.012 0.000 1.076 174 L CA 2.190 57.018 54.840 -0.020 0.000 0.749 174 L CB -1.314 40.734 42.059 -0.018 0.000 0.893 174 L HN 0.051 nan 8.230 nan 0.000 0.432 175 G N -0.122 108.676 108.800 -0.003 0.000 2.440 175 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 175 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 175 G C 1.567 176.467 174.900 0.000 0.000 1.154 175 G CA 0.750 45.853 45.100 0.004 0.000 0.767 175 G HN 0.356 nan 8.290 nan 0.000 0.552 176 L N -0.507 120.713 121.223 -0.004 0.000 2.093 176 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 176 L C 2.668 179.532 176.870 -0.010 0.000 1.085 176 L CA 0.364 55.200 54.840 -0.006 0.000 0.755 176 L CB -0.382 41.672 42.059 -0.007 0.000 0.904 176 L HN 0.217 nan 8.230 nan 0.000 0.435 177 L N -0.100 121.114 121.223 -0.016 0.000 2.027 177 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 177 L C 2.244 179.102 176.870 -0.019 0.000 1.074 177 L CA 1.711 56.538 54.840 -0.022 0.000 0.745 177 L CB -0.345 41.692 42.059 -0.036 0.000 0.898 177 L HN 0.089 nan 8.230 nan 0.000 0.433 178 L N -0.799 120.414 121.223 -0.016 0.000 2.362 178 L HA -0.115 4.224 4.340 -0.001 0.000 0.219 178 L C 1.896 178.763 176.870 -0.005 0.000 1.134 178 L CA 1.340 56.173 54.840 -0.011 0.000 0.807 178 L CB -0.859 41.196 42.059 -0.007 0.000 0.927 178 L HN 0.502 nan 8.230 nan 0.000 0.447 179 T N -4.064 110.487 114.554 -0.005 0.000 3.086 179 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 179 T C 0.965 175.662 174.700 -0.006 0.000 1.074 179 T CA -0.459 61.639 62.100 -0.003 0.000 0.988 179 T CB -0.003 68.865 68.868 -0.001 0.000 0.988 179 T HN 0.146 nan 8.240 nan 0.000 0.530 180 R N 1.694 122.190 120.500 -0.007 0.000 2.784 180 R HA 0.250 4.589 4.340 -0.001 0.000 0.266 180 R C 2.062 178.358 176.300 -0.007 0.000 1.044 180 R CA -0.516 55.580 56.100 -0.007 0.000 1.151 180 R CB 0.511 30.806 30.300 -0.008 0.000 1.037 180 R HN 0.198 nan 8.270 nan 0.000 0.478 181 R N 1.279 121.775 120.500 -0.006 0.000 2.127 181 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 181 R C 1.205 177.503 176.300 -0.005 0.000 1.134 181 R CA 2.387 58.484 56.100 -0.005 0.000 0.975 181 R CB -0.362 29.935 30.300 -0.004 0.000 0.865 181 R HN 0.723 nan 8.270 nan 0.000 0.447 182 S N -0.884 114.813 115.700 -0.004 0.000 2.522 182 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 182 S C 1.067 175.664 174.600 -0.005 0.000 0.986 182 S CA 0.672 58.870 58.200 -0.003 0.000 0.929 182 S CB 0.361 63.560 63.200 -0.002 0.000 0.769 182 S HN 0.358 nan 8.310 nan 0.000 0.529 183 E N 0.962 121.158 120.200 -0.008 0.000 2.280 183 E HA 0.298 4.647 4.350 -0.001 0.000 0.197 183 E C 0.344 176.939 176.600 -0.008 0.000 0.913 183 E CA 0.216 56.610 56.400 -0.010 0.000 0.995 183 E CB 0.013 29.705 29.700 -0.013 0.000 0.991 183 E HN 0.315 nan 8.360 nan 0.000 0.484 184 N N -0.781 117.915 118.700 -0.007 0.000 2.862 184 N HA -0.155 4.585 4.740 -0.001 0.000 0.248 184 N C -1.205 174.302 175.510 -0.004 0.000 1.116 184 N CA 0.714 53.760 53.050 -0.006 0.000 0.727 184 N CB -1.253 37.230 38.487 -0.006 0.000 1.083 184 N HN 0.239 nan 8.380 nan 0.000 0.555 185 A N -0.730 122.090 122.820 0.000 0.000 2.304 185 A HA 0.637 4.956 4.320 -0.001 0.000 0.271 185 A C 0.484 178.075 177.584 0.011 0.000 1.091 185 A CA 0.217 52.260 52.037 0.011 0.000 0.812 185 A CB 0.550 19.559 19.000 0.016 0.000 1.056 185 A HN 0.239 nan 8.150 nan 0.000 0.489 186 T N 1.458 116.024 114.554 0.019 0.000 2.743 186 T HA 0.480 4.830 4.350 -0.001 0.000 0.293 186 T C -0.456 174.296 174.700 0.086 0.000 0.945 186 T CA -0.080 62.018 62.100 -0.003 0.000 1.030 186 T CB 0.530 69.336 68.868 -0.103 0.000 0.912 186 T HN 0.402 nan 8.240 nan 0.000 0.483 187 V N 4.152 124.106 119.914 0.066 0.000 2.487 187 V HA 0.389 4.508 4.120 -0.001 0.000 0.298 187 V C 0.293 176.452 176.094 0.108 0.000 1.028 187 V CA -0.808 61.553 62.300 0.102 0.000 0.860 187 V CB 2.000 33.852 31.823 0.048 0.000 0.991 187 V HN 0.896 nan 8.190 nan 0.000 0.427 188 T N 6.759 121.409 114.554 0.160 0.000 2.743 188 T HA 0.531 4.880 4.350 -0.001 0.000 0.292 188 T C -0.148 174.575 174.700 0.039 0.000 0.972 188 T CA -0.197 61.974 62.100 0.117 0.000 0.967 188 T CB 0.368 69.345 68.868 0.181 0.000 0.926 188 T HN 0.360 nan 8.240 nan 0.000 0.459 189 L N 3.884 125.124 121.223 0.029 0.000 2.261 189 L HA 0.435 4.774 4.340 -0.001 0.000 0.289 189 L C -0.021 176.830 176.870 -0.031 0.000 1.059 189 L CA -0.668 54.189 54.840 0.029 0.000 0.816 189 L CB 0.245 42.345 42.059 0.069 0.000 1.191 189 L HN 0.658 nan 8.230 nan 0.000 0.431 190 C N 2.345 121.604 119.300 -0.069 0.000 2.630 190 C HA 0.811 5.270 4.460 -0.001 0.000 0.346 190 C C 0.055 174.953 174.990 -0.154 0.000 1.245 190 C CA -0.392 58.485 59.018 -0.235 0.000 1.804 190 C CB 1.506 29.155 27.740 -0.151 0.000 2.279 190 C HN 0.954 nan 8.230 nan 0.000 0.498 191 H N -2.137 116.932 119.070 -0.002 0.000 2.916 191 H HA 0.159 4.714 4.556 -0.001 0.000 0.260 191 H C 0.289 175.616 175.328 -0.001 0.000 1.502 191 H CA 0.252 56.299 56.048 -0.002 0.000 1.171 191 H CB -0.031 29.730 29.762 -0.002 0.000 1.885 191 H HN 0.501 nan 8.280 nan 0.000 0.641 192 T N -2.169 112.529 114.554 0.240 0.000 3.007 192 T HA 0.023 4.372 4.350 -0.001 0.000 0.270 192 T C 1.806 176.602 174.700 0.160 0.000 1.107 192 T CA 1.059 63.240 62.100 0.135 0.000 1.118 192 T CB -0.795 68.125 68.868 0.087 0.000 0.889 192 T HN 0.695 nan 8.240 nan 0.000 0.506 193 G N 0.858 109.886 108.800 0.380 0.000 2.880 193 G HA2 0.151 4.110 3.960 -0.001 0.000 0.209 193 G HA3 0.151 4.110 3.960 -0.001 0.000 0.209 193 G C 0.489 175.444 174.900 0.093 0.000 1.157 193 G CA -0.189 45.068 45.100 0.261 0.000 0.779 193 G HN 0.484 nan 8.290 nan 0.000 0.539 194 T N 1.051 115.566 114.554 -0.065 0.000 2.870 194 T HA 0.271 4.620 4.350 -0.001 0.000 0.300 194 T C 0.339 175.005 174.700 -0.057 0.000 0.989 194 T CA -0.260 61.753 62.100 -0.146 0.000 1.139 194 T CB 1.415 70.139 68.868 -0.239 0.000 0.920 194 T HN 0.238 nan 8.240 nan 0.000 0.537 195 R N 2.871 123.345 120.500 -0.042 0.000 2.308 195 R HA 0.137 4.477 4.340 -0.001 0.000 0.305 195 R C -0.356 175.927 176.300 -0.029 0.000 1.053 195 R CA -0.232 55.854 56.100 -0.023 0.000 0.957 195 R CB 0.242 30.534 30.300 -0.013 0.000 1.022 195 R HN 0.678 nan 8.270 nan 0.000 0.461 196 D N 3.811 124.197 120.400 -0.022 0.000 2.746 196 D HA -0.183 4.457 4.640 -0.001 0.000 0.241 196 D C 0.672 176.953 176.300 -0.031 0.000 1.140 196 D CA 0.543 54.530 54.000 -0.022 0.000 0.707 196 D CB -0.445 40.345 40.800 -0.017 0.000 1.034 196 D HN 0.584 nan 8.370 nan 0.000 0.423 197 L N 1.683 122.884 121.223 -0.037 0.000 2.021 197 L HA -0.063 4.276 4.340 -0.001 0.000 0.215 197 L C -0.858 175.987 176.870 -0.042 0.000 1.074 197 L CA 2.555 57.368 54.840 -0.046 0.000 0.760 197 L CB -1.116 40.917 42.059 -0.042 0.000 0.889 197 L HN 0.231 nan 8.230 nan 0.000 0.433 198 P HA -0.152 nan 4.420 nan 0.000 0.216 198 P C 1.558 178.837 177.300 -0.034 0.000 1.150 198 P CA 1.947 65.027 63.100 -0.034 0.000 0.837 198 P CB -0.245 31.438 31.700 -0.028 0.000 0.786 199 A N -0.967 121.837 122.820 -0.027 0.000 1.978 199 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 199 A C 2.125 179.697 177.584 -0.021 0.000 1.170 199 A CA 1.445 53.469 52.037 -0.020 0.000 0.636 199 A CB -1.518 17.474 19.000 -0.014 0.000 0.810 199 A HN 0.148 nan 8.150 nan 0.000 0.448 200 L N -0.702 120.502 121.223 -0.032 0.000 2.102 200 L HA -0.086 4.253 4.340 -0.001 0.000 0.202 200 L C 2.993 179.808 176.870 -0.092 0.000 1.076 200 L CA 1.577 56.392 54.840 -0.042 0.000 0.761 200 L CB -0.949 41.084 42.059 -0.043 0.000 0.921 200 L HN 0.574 nan 8.230 nan 0.000 0.444 201 T N -2.320 112.182 114.554 -0.087 0.000 2.833 201 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 201 T C 1.957 176.598 174.700 -0.098 0.000 1.054 201 T CA 0.886 62.924 62.100 -0.104 0.000 1.135 201 T CB -0.365 68.457 68.868 -0.076 0.000 0.869 201 T HN 0.219 nan 8.240 nan 0.000 0.466 202 R N 1.126 121.585 120.500 -0.068 0.000 2.193 202 R HA 0.006 4.345 4.340 -0.001 0.000 0.229 202 R C 2.636 178.906 176.300 -0.051 0.000 1.110 202 R CA 1.288 57.357 56.100 -0.052 0.000 0.988 202 R CB -0.236 30.044 30.300 -0.034 0.000 0.871 202 R HN 0.628 nan 8.270 nan 0.000 0.458 203 Q N -0.257 119.504 119.800 -0.064 0.000 2.424 203 Q HA 0.151 4.490 4.340 -0.001 0.000 0.204 203 Q C 0.137 176.078 176.000 -0.100 0.000 0.933 203 Q CA 0.090 55.872 55.803 -0.036 0.000 0.929 203 Q CB 0.612 29.374 28.738 0.041 0.000 1.037 203 Q HN 0.179 nan 8.270 nan 0.000 0.511 204 A N 1.216 123.913 122.820 -0.205 0.000 2.363 204 A HA 0.066 4.385 4.320 -0.001 0.000 0.270 204 A C 0.222 177.738 177.584 -0.114 0.000 1.121 204 A CA -0.466 51.410 52.037 -0.268 0.000 0.800 204 A CB 0.425 19.251 19.000 -0.291 0.000 1.052 204 A HN 0.091 nan 8.150 nan 0.000 0.493 205 D N 1.126 121.489 120.400 -0.062 0.000 2.224 205 D HA 0.022 4.661 4.640 -0.001 0.000 0.205 205 D C 0.162 176.435 176.300 -0.045 0.000 0.965 205 D CA 1.576 55.560 54.000 -0.027 0.000 0.852 205 D CB 0.160 40.964 40.800 0.006 0.000 0.947 205 D HN 0.557 nan 8.370 nan 0.000 0.494 206 I N 0.766 121.296 120.570 -0.066 0.000 2.569 206 I HA 0.169 4.338 4.170 -0.001 0.000 0.290 206 I C -0.926 175.137 176.117 -0.091 0.000 1.088 206 I CA -0.772 60.486 61.300 -0.071 0.000 1.047 206 I CB 3.088 41.055 38.000 -0.055 0.000 1.237 206 I HN -0.402 nan 8.210 nan 0.000 0.421 207 V N 6.532 126.393 119.914 -0.089 0.000 2.417 207 V HA 0.416 4.535 4.120 -0.001 0.000 0.291 207 V C -0.191 175.862 176.094 -0.069 0.000 1.024 207 V CA -0.746 61.503 62.300 -0.086 0.000 0.861 207 V CB 1.990 33.760 31.823 -0.087 0.000 0.985 207 V HN 0.398 nan 8.190 nan 0.000 0.436 208 V N 4.202 124.084 119.914 -0.054 0.000 2.328 208 V HA 0.631 4.750 4.120 -0.001 0.000 0.278 208 V C 0.539 176.617 176.094 -0.027 0.000 1.021 208 V CA -0.518 61.758 62.300 -0.039 0.000 0.838 208 V CB 1.436 33.241 31.823 -0.031 0.000 0.999 208 V HN 0.966 nan 8.190 nan 0.000 0.447 209 A N 4.340 127.147 122.820 -0.021 0.000 2.316 209 A HA 0.766 5.085 4.320 -0.001 0.000 0.311 209 A C 0.564 178.151 177.584 0.004 0.000 1.339 209 A CA 0.089 52.122 52.037 -0.006 0.000 0.960 209 A CB 0.454 19.454 19.000 0.001 0.000 1.152 209 A HN 1.347 nan 8.150 nan 0.000 0.547 210 A N 2.797 125.622 122.820 0.007 0.000 3.308 210 A HA 0.503 4.822 4.320 -0.001 0.000 0.275 210 A C 0.212 177.805 177.584 0.016 0.000 0.950 210 A CA 0.182 52.225 52.037 0.011 0.000 0.987 210 A CB 0.163 19.166 19.000 0.006 0.000 1.146 210 A HN 1.436 nan 8.150 nan 0.000 0.488 211 V N -0.403 119.523 119.914 0.019 0.000 3.562 211 V HA 0.447 4.566 4.120 -0.001 0.000 0.270 211 V C 1.176 177.282 176.094 0.020 0.000 1.418 211 V CA 1.231 63.545 62.300 0.024 0.000 1.033 211 V CB 0.345 32.186 31.823 0.030 0.000 0.820 211 V HN 1.757 nan 8.190 nan 0.000 0.441 212 G N 1.243 110.053 108.800 0.017 0.000 2.289 212 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.280 212 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.280 212 G C -0.271 174.634 174.900 0.007 0.000 1.089 212 G CA 0.317 45.424 45.100 0.011 0.000 0.939 212 G HN 0.967 nan 8.290 nan 0.000 0.499 213 V N 0.158 120.077 119.914 0.010 0.000 2.482 213 V HA 0.752 4.871 4.120 -0.001 0.000 0.295 213 V C 0.761 176.856 176.094 0.002 0.000 1.026 213 V CA -0.686 61.618 62.300 0.007 0.000 0.856 213 V CB 1.530 33.365 31.823 0.020 0.000 1.001 213 V HN 1.480 nan 8.190 nan 0.000 0.424 214 A N 3.487 126.284 122.820 -0.038 0.000 2.553 214 A HA 0.260 4.579 4.320 -0.001 0.000 0.258 214 A C 0.855 178.421 177.584 -0.031 0.000 1.069 214 A CA 0.714 52.675 52.037 -0.128 0.000 0.767 214 A CB -1.045 17.834 19.000 -0.202 0.000 0.997 214 A HN 1.287 nan 8.150 nan 0.000 0.512 215 H N -0.184 118.915 119.070 0.048 0.000 2.776 215 H HA -0.209 4.346 4.556 -0.001 0.000 0.300 215 H C 0.904 176.295 175.328 0.105 0.000 1.161 215 H CA 0.329 56.429 56.048 0.086 0.000 1.147 215 H CB -1.279 28.539 29.762 0.092 0.000 1.366 215 H HN 0.683 nan 8.280 nan 0.000 0.397 216 L N 0.211 121.530 121.223 0.160 0.000 2.017 216 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 216 L C 1.019 177.937 176.870 0.081 0.000 1.073 216 L CA 1.635 56.533 54.840 0.098 0.000 0.745 216 L CB -0.020 42.073 42.059 0.057 0.000 0.894 216 L HN 0.346 nan 8.230 nan 0.000 0.432 217 L N 0.792 122.062 121.223 0.078 0.000 2.313 217 L HA 0.337 4.676 4.340 -0.001 0.000 0.282 217 L C 0.175 177.076 176.870 0.050 0.000 1.092 217 L CA 0.436 55.299 54.840 0.038 0.000 0.831 217 L CB 0.423 42.490 42.059 0.013 0.000 1.159 217 L HN 0.452 nan 8.230 nan 0.000 0.442 218 T N 1.470 116.026 114.554 0.003 0.000 2.940 218 T HA 0.667 5.016 4.350 -0.001 0.000 0.288 218 T C 1.106 175.775 174.700 -0.051 0.000 1.045 218 T CA -0.299 61.776 62.100 -0.041 0.000 1.018 218 T CB 1.454 70.248 68.868 -0.124 0.000 1.151 218 T HN 0.601 nan 8.240 nan 0.000 0.529 219 A N 0.372 123.153 122.820 -0.064 0.000 1.940 219 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 219 A C 1.860 179.414 177.584 -0.050 0.000 1.176 219 A CA 2.195 54.203 52.037 -0.047 0.000 0.631 219 A CB -1.355 17.625 19.000 -0.035 0.000 0.814 219 A HN 0.985 nan 8.150 nan 0.000 0.446 220 D N -1.357 119.007 120.400 -0.060 0.000 2.350 220 D HA -0.039 4.600 4.640 -0.001 0.000 0.216 220 D C 1.604 177.878 176.300 -0.043 0.000 0.968 220 D CA 0.939 54.910 54.000 -0.049 0.000 0.894 220 D CB -0.136 40.632 40.800 -0.054 0.000 0.909 220 D HN 0.506 nan 8.370 nan 0.000 0.520 221 M N -0.688 118.885 119.600 -0.045 0.000 2.337 221 M HA 0.166 4.645 4.480 -0.001 0.000 0.256 221 M C -0.364 175.907 176.300 -0.049 0.000 1.075 221 M CA -0.035 55.239 55.300 -0.043 0.000 1.024 221 M CB 1.702 34.279 32.600 -0.039 0.000 1.429 221 M HN -0.235 nan 8.290 nan 0.000 0.497 222 V N 0.901 120.784 119.914 -0.050 0.000 2.513 222 V HA 0.355 4.474 4.120 -0.001 0.000 0.299 222 V C 0.070 176.134 176.094 -0.049 0.000 1.035 222 V CA -0.982 61.284 62.300 -0.057 0.000 0.889 222 V CB 1.859 33.643 31.823 -0.065 0.000 0.988 222 V HN 0.255 nan 8.190 nan 0.000 0.440 223 R N 4.998 125.467 120.500 -0.051 0.000 2.401 223 R HA 0.227 4.566 4.340 -0.001 0.000 0.299 223 R C -2.429 173.850 176.300 -0.034 0.000 1.064 223 R CA -1.287 54.790 56.100 -0.038 0.000 1.000 223 R CB 0.657 30.935 30.300 -0.038 0.000 0.973 223 R HN 0.429 nan 8.270 nan 0.000 0.438 224 P HA -0.018 nan 4.420 nan 0.000 0.262 224 P C 0.216 177.504 177.300 -0.020 0.000 1.182 224 P CA 1.154 64.241 63.100 -0.023 0.000 0.761 224 P CB 0.727 32.418 31.700 -0.016 0.000 0.795 225 G N 1.626 110.411 108.800 -0.024 0.000 2.179 225 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.260 225 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.260 225 G C 0.488 175.389 174.900 0.003 0.000 0.977 225 G CA 0.045 45.137 45.100 -0.012 0.000 0.641 225 G HN 0.855 nan 8.290 nan 0.000 0.533 226 A N -0.050 122.757 122.820 -0.021 0.000 2.366 226 A HA 0.823 5.142 4.320 -0.001 0.000 0.249 226 A C 0.840 178.411 177.584 -0.021 0.000 1.084 226 A CA 0.904 52.927 52.037 -0.024 0.000 0.794 226 A CB 0.590 19.559 19.000 -0.051 0.000 1.034 226 A HN 2.062 nan 8.150 nan 0.000 0.491 227 A N 0.765 123.570 122.820 -0.025 0.000 2.289 227 A HA 0.571 4.891 4.320 -0.001 0.000 0.298 227 A C -0.503 177.025 177.584 -0.093 0.000 1.208 227 A CA -0.349 51.662 52.037 -0.044 0.000 0.845 227 A CB 0.304 19.259 19.000 -0.074 0.000 1.125 227 A HN 1.001 nan 8.150 nan 0.000 0.517 228 V N 4.727 124.558 119.914 -0.138 0.000 2.409 228 V HA 0.324 4.443 4.120 -0.001 0.000 0.291 228 V C -0.641 175.363 176.094 -0.149 0.000 1.020 228 V CA -0.480 61.730 62.300 -0.150 0.000 0.848 228 V CB 1.435 33.141 31.823 -0.194 0.000 0.990 228 V HN 0.713 nan 8.190 nan 0.000 0.430 229 I N 3.839 124.349 120.570 -0.100 0.000 2.328 229 I HA 0.350 4.519 4.170 -0.001 0.000 0.287 229 I C -0.138 175.953 176.117 -0.045 0.000 1.012 229 I CA -0.381 60.876 61.300 -0.072 0.000 1.195 229 I CB 1.388 39.357 38.000 -0.052 0.000 1.350 229 I HN 0.568 nan 8.210 nan 0.000 0.464 230 D N 6.579 126.961 120.400 -0.030 0.000 2.411 230 D HA 0.270 4.909 4.640 -0.001 0.000 0.225 230 D C 0.578 176.891 176.300 0.022 0.000 1.156 230 D CA -0.071 53.931 54.000 0.005 0.000 0.874 230 D CB 1.440 42.258 40.800 0.029 0.000 1.034 230 D HN 0.267 nan 8.370 nan 0.000 0.502 231 V N 2.859 122.785 119.914 0.019 0.000 2.908 231 V HA 0.286 4.405 4.120 -0.001 0.000 0.240 231 V C 1.538 177.649 176.094 0.029 0.000 1.117 231 V CA 0.436 62.750 62.300 0.023 0.000 1.133 231 V CB -0.161 31.669 31.823 0.013 0.000 0.857 231 V HN 0.574 nan 8.190 nan 0.000 0.478 232 G N 0.693 109.509 108.800 0.026 0.000 2.527 232 G HA2 0.449 4.408 3.960 -0.001 0.000 0.248 232 G HA3 0.449 4.408 3.960 -0.001 0.000 0.248 232 G C -0.885 174.031 174.900 0.027 0.000 1.231 232 G CA 0.141 45.256 45.100 0.025 0.000 0.838 232 G HN 0.168 nan 8.290 nan 0.000 0.570 233 V N 0.721 120.649 119.914 0.024 0.000 2.760 233 V HA 0.703 4.823 4.120 -0.001 0.000 0.309 233 V C -0.066 176.034 176.094 0.010 0.000 1.077 233 V CA -0.716 61.596 62.300 0.020 0.000 0.910 233 V CB 1.645 33.490 31.823 0.036 0.000 1.008 233 V HN 1.171 nan 8.190 nan 0.000 0.424 234 S N 2.983 118.678 115.700 -0.008 0.000 2.632 234 S HA 0.862 5.331 4.470 -0.001 0.000 0.289 234 S C -0.843 173.746 174.600 -0.018 0.000 1.115 234 S CA -1.046 57.148 58.200 -0.010 0.000 0.889 234 S CB 2.426 65.615 63.200 -0.018 0.000 1.116 234 S HN 0.773 nan 8.310 nan 0.000 0.486 235 R N 0.866 121.359 120.500 -0.011 0.000 2.221 235 R HA 0.665 5.004 4.340 -0.001 0.000 0.327 235 R C -0.708 175.580 176.300 -0.020 0.000 1.033 235 R CA 0.283 56.376 56.100 -0.012 0.000 0.887 235 R CB 0.402 30.701 30.300 -0.002 0.000 1.057 235 R HN 0.804 nan 8.270 nan 0.000 0.455 236 T N 2.783 117.321 114.554 -0.027 0.000 2.926 236 T HA 0.188 4.537 4.350 -0.001 0.000 0.289 236 T C 0.110 174.799 174.700 -0.019 0.000 1.054 236 T CA -0.664 61.419 62.100 -0.029 0.000 1.015 236 T CB 1.434 70.272 68.868 -0.050 0.000 1.167 236 T HN 0.523 nan 8.240 nan 0.000 0.526 237 D N 0.635 121.026 120.400 -0.014 0.000 2.265 237 D HA -0.062 4.577 4.640 -0.001 0.000 0.208 237 D C 0.779 177.074 176.300 -0.009 0.000 0.977 237 D CA 1.082 55.077 54.000 -0.008 0.000 0.871 237 D CB 0.093 40.890 40.800 -0.004 0.000 0.925 237 D HN 0.358 nan 8.370 nan 0.000 0.485 238 D N -0.567 119.825 120.400 -0.013 0.000 2.388 238 D HA 0.355 4.995 4.640 -0.001 0.000 0.221 238 D C 0.990 177.282 176.300 -0.013 0.000 1.133 238 D CA 0.275 54.269 54.000 -0.010 0.000 0.831 238 D CB 0.534 41.330 40.800 -0.007 0.000 0.962 238 D HN 0.181 nan 8.370 nan 0.000 0.502 239 G N 0.154 108.945 108.800 -0.016 0.000 2.483 239 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.521 239 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.521 239 G C -0.758 174.129 174.900 -0.021 0.000 1.278 239 G CA -0.992 44.099 45.100 -0.015 0.000 0.965 239 G HN 0.144 nan 8.290 nan 0.000 0.504 240 L N -0.014 121.201 121.223 -0.014 0.000 2.416 240 L HA 0.525 4.865 4.340 -0.001 0.000 0.272 240 L C 0.354 177.210 176.870 -0.023 0.000 1.161 240 L CA -0.410 54.422 54.840 -0.013 0.000 0.845 240 L CB 0.941 43.002 42.059 0.002 0.000 1.119 240 L HN 0.509 nan 8.230 nan 0.000 0.464 241 V N 2.041 121.927 119.914 -0.046 0.000 2.888 241 V HA 0.529 4.648 4.120 -0.001 0.000 0.309 241 V C 0.480 176.536 176.094 -0.064 0.000 1.114 241 V CA -0.729 61.517 62.300 -0.090 0.000 0.940 241 V CB 1.759 33.440 31.823 -0.236 0.000 1.021 241 V HN 0.871 nan 8.190 nan 0.000 0.426 242 G N 0.672 109.471 108.800 -0.003 0.000 2.588 242 G HA2 0.348 4.307 3.960 -0.001 0.000 0.281 242 G HA3 0.348 4.307 3.960 -0.001 0.000 0.281 242 G C 0.046 174.983 174.900 0.062 0.000 1.236 242 G CA -0.219 44.912 45.100 0.052 0.000 0.969 242 G HN 0.708 nan 8.290 nan 0.000 0.504 243 D N -1.144 119.304 120.400 0.081 0.000 2.340 243 D HA 0.112 4.751 4.640 -0.001 0.000 0.220 243 D C 0.351 176.732 176.300 0.135 0.000 1.039 243 D CA 0.393 54.443 54.000 0.083 0.000 0.866 243 D CB 0.651 41.480 40.800 0.048 0.000 0.913 243 D HN 0.000 nan 8.370 nan 0.000 0.523 244 V N 0.727 120.757 119.914 0.194 0.000 2.483 244 V HA 0.136 4.255 4.120 -0.001 0.000 0.297 244 V C -0.238 175.959 176.094 0.172 0.000 1.027 244 V CA -1.008 61.383 62.300 0.153 0.000 0.855 244 V CB 1.790 33.649 31.823 0.061 0.000 0.995 244 V HN 0.080 nan 8.190 nan 0.000 0.424 245 H N 8.104 127.182 119.070 0.012 0.000 2.848 245 H HA 0.165 4.720 4.556 -0.002 0.000 0.341 245 H C -1.347 173.925 175.328 -0.094 0.000 1.060 245 H CA -0.859 55.075 56.048 -0.191 0.000 1.444 245 H CB 1.562 31.273 29.762 -0.086 0.000 1.446 245 H HN 0.394 nan 8.280 nan 0.000 0.583 246 P HA -0.184 nan 4.420 nan 0.000 0.221 246 P C 0.678 178.172 177.300 0.324 0.000 1.145 246 P CA 1.242 64.419 63.100 0.129 0.000 0.795 246 P CB 0.170 31.808 31.700 -0.103 0.000 0.775 247 D N -0.273 120.369 120.400 0.404 0.000 2.310 247 D HA -0.098 4.541 4.640 -0.001 0.000 0.212 247 D C 1.645 178.038 176.300 0.156 0.000 0.965 247 D CA 0.455 54.600 54.000 0.243 0.000 0.879 247 D CB -1.392 39.487 40.800 0.131 0.000 0.921 247 D HN 0.037 nan 8.370 nan 0.000 0.510 248 V N -0.346 119.647 119.914 0.132 0.000 2.594 248 V HA -0.191 3.929 4.120 -0.001 0.000 0.253 248 V C 1.800 177.875 176.094 -0.031 0.000 1.069 248 V CA 1.268 63.566 62.300 -0.003 0.000 1.082 248 V CB -0.904 30.863 31.823 -0.093 0.000 0.680 248 V HN 0.253 nan 8.190 nan 0.000 0.469 249 W N 0.698 121.993 121.300 -0.008 0.000 2.468 249 W HA -0.084 4.575 4.660 -0.001 0.000 0.262 249 W C 2.296 178.799 176.519 -0.025 0.000 1.241 249 W CA 1.078 58.410 57.345 -0.021 0.000 1.232 249 W CB -0.210 29.236 29.460 -0.024 0.000 1.124 249 W HN 0.365 nan 8.180 nan 0.000 0.597 250 E N -0.082 120.223 120.200 0.175 0.000 2.371 250 E HA -0.060 4.289 4.350 -0.001 0.000 0.194 250 E C 1.961 178.586 176.600 0.042 0.000 1.012 250 E CA 1.122 57.581 56.400 0.097 0.000 0.860 250 E CB -0.228 29.516 29.700 0.073 0.000 0.811 250 E HN 0.429 nan 8.360 nan 0.000 0.502 251 L N -2.768 118.464 121.223 0.014 0.000 2.902 251 L HA 0.534 4.873 4.340 -0.001 0.000 0.254 251 L C 0.917 177.763 176.870 -0.041 0.000 1.115 251 L CA -0.308 54.524 54.840 -0.013 0.000 0.947 251 L CB 0.236 42.285 42.059 -0.017 0.000 1.369 251 L HN -0.138 nan 8.230 nan 0.000 0.538 252 A N 0.809 123.585 122.820 -0.074 0.000 2.406 252 A HA 0.498 4.818 4.320 -0.001 0.000 0.243 252 A C 1.324 178.843 177.584 -0.109 0.000 1.082 252 A CA 0.436 52.408 52.037 -0.108 0.000 0.786 252 A CB 0.485 19.370 19.000 -0.192 0.000 1.029 252 A HN 0.374 nan 8.150 nan 0.000 0.495 253 G N -1.005 107.742 108.800 -0.090 0.000 2.453 253 G HA2 0.322 4.281 3.960 -0.001 0.000 0.215 253 G HA3 0.322 4.281 3.960 -0.001 0.000 0.215 253 G C 0.289 174.951 174.900 -0.396 0.000 1.147 253 G CA 0.750 45.764 45.100 -0.144 0.000 0.802 253 G HN 0.813 nan 8.290 nan 0.000 0.535 254 H N -2.407 116.569 119.070 -0.156 0.000 2.974 254 H HA 0.619 5.175 4.556 -0.001 0.000 0.366 254 H C -1.377 173.732 175.328 -0.366 0.000 1.155 254 H CA -0.615 55.300 56.048 -0.221 0.000 1.186 254 H CB 2.639 32.284 29.762 -0.195 0.000 1.799 254 H HN -0.003 nan 8.280 nan 0.000 0.541 255 V N 1.824 121.480 119.914 -0.430 0.000 2.760 255 V HA 0.407 4.526 4.120 -0.001 0.000 0.309 255 V C -0.515 175.330 176.094 -0.416 0.000 1.077 255 V CA -0.972 60.928 62.300 -0.668 0.000 0.910 255 V CB 2.063 32.920 31.823 -1.610 0.000 1.008 255 V HN 0.924 nan 8.190 nan 0.000 0.424 256 S N 5.342 120.905 115.700 -0.228 0.000 2.457 256 S HA 0.659 5.129 4.470 -0.001 0.000 0.289 256 S C -2.355 172.273 174.600 0.048 0.000 1.163 256 S CA -1.303 56.860 58.200 -0.062 0.000 1.078 256 S CB 1.476 64.648 63.200 -0.047 0.000 0.987 256 S HN 0.562 nan 8.310 nan 0.000 0.482 257 P HA 0.309 nan 4.420 nan 0.000 0.276 257 P C -1.136 176.254 177.300 0.151 0.000 1.252 257 P CA -0.649 62.615 63.100 0.273 0.000 0.802 257 P CB 0.402 32.272 31.700 0.284 0.000 1.035 258 N N 0.598 119.386 118.700 0.146 0.000 2.549 258 N HA 0.303 5.043 4.740 -0.001 0.000 0.281 258 N C -2.248 173.317 175.510 0.092 0.000 1.084 258 N CA -1.317 51.794 53.050 0.102 0.000 0.862 258 N CB 0.949 39.493 38.487 0.095 0.000 1.333 258 N HN 0.278 nan 8.380 nan 0.000 0.523 259 P HA 0.401 nan 4.420 nan 0.000 0.279 259 P C 0.577 177.917 177.300 0.066 0.000 1.282 259 P CA 0.138 63.275 63.100 0.062 0.000 0.788 259 P CB 0.801 32.528 31.700 0.044 0.000 1.139 260 G N -2.127 106.708 108.800 0.058 0.000 2.159 260 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.227 260 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.227 260 G C 0.509 175.451 174.900 0.070 0.000 0.986 260 G CA 0.369 45.502 45.100 0.056 0.000 0.651 260 G HN 0.914 nan 8.290 nan 0.000 0.523 261 G N -0.629 108.216 108.800 0.074 0.000 2.583 261 G HA2 0.417 4.376 3.960 -0.001 0.000 0.214 261 G HA3 0.417 4.376 3.960 -0.001 0.000 0.214 261 G C 1.318 176.263 174.900 0.074 0.000 2.072 261 G CA 0.965 46.108 45.100 0.073 0.000 0.745 261 G HN 0.681 nan 8.290 nan 0.000 0.762 262 V N 1.832 121.785 119.914 0.066 0.000 2.591 262 V HA 0.054 4.173 4.120 -0.001 0.000 0.249 262 V C 3.045 179.188 176.094 0.081 0.000 1.053 262 V CA 1.930 64.274 62.300 0.073 0.000 1.068 262 V CB -0.502 31.351 31.823 0.050 0.000 0.689 262 V HN 0.536 nan 8.190 nan 0.000 0.462 263 G N 1.569 110.413 108.800 0.072 0.000 2.514 263 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 263 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 263 G C 0.049 174.997 174.900 0.080 0.000 1.198 263 G CA 1.268 46.413 45.100 0.076 0.000 0.780 263 G HN 0.550 nan 8.290 nan 0.000 0.565 264 P HA -0.041 nan 4.420 nan 0.000 0.219 264 P C 1.752 179.096 177.300 0.072 0.000 1.146 264 P CA 0.582 63.705 63.100 0.038 0.000 0.808 264 P CB -0.020 31.672 31.700 -0.014 0.000 0.779 265 L N -0.657 120.637 121.223 0.118 0.000 2.179 265 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 265 L C 2.447 179.482 176.870 0.275 0.000 1.096 265 L CA 1.753 56.717 54.840 0.207 0.000 0.779 265 L CB -2.088 40.121 42.059 0.250 0.000 0.922 265 L HN -0.020 nan 8.230 nan 0.000 0.443 266 T N 0.275 114.937 114.554 0.181 0.000 2.684 266 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 266 T C 1.905 176.700 174.700 0.157 0.000 1.036 266 T CA 1.811 64.005 62.100 0.155 0.000 1.148 266 T CB -0.084 68.839 68.868 0.091 0.000 0.863 266 T HN 0.423 nan 8.240 nan 0.000 0.436 267 R N 1.730 122.314 120.500 0.139 0.000 2.115 267 R HA 0.232 4.571 4.340 -0.001 0.000 0.230 267 R C 2.582 178.977 176.300 0.158 0.000 1.111 267 R CA 1.171 57.353 56.100 0.138 0.000 0.976 267 R CB -0.628 29.764 30.300 0.153 0.000 0.870 267 R HN 0.302 nan 8.270 nan 0.000 0.445 268 A N 0.844 123.773 122.820 0.181 0.000 1.972 268 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 268 A C 1.680 179.153 177.584 -0.185 0.000 1.169 268 A CA 0.935 53.035 52.037 0.105 0.000 0.635 268 A CB -0.532 18.479 19.000 0.020 0.000 0.810 268 A HN 0.360 nan 8.150 nan 0.000 0.446 269 F N -1.337 118.630 119.950 0.028 0.000 2.664 269 F HA 0.094 4.621 4.527 -0.001 0.000 0.296 269 F C 1.829 177.622 175.800 -0.012 0.000 1.125 269 F CA 0.500 58.494 58.000 -0.009 0.000 1.444 269 F CB 0.028 39.018 39.000 -0.017 0.000 1.114 269 F HN 0.262 nan 8.300 nan 0.000 0.576 270 L N 0.255 121.545 121.223 0.112 0.000 2.017 270 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 270 L C 1.973 178.838 176.870 -0.007 0.000 1.073 270 L CA 1.925 56.792 54.840 0.044 0.000 0.745 270 L CB -0.727 41.346 42.059 0.023 0.000 0.894 270 L HN 0.098 nan 8.230 nan 0.000 0.432 271 L N -1.212 119.978 121.223 -0.055 0.000 2.093 271 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 271 L C 2.372 179.169 176.870 -0.122 0.000 1.085 271 L CA 1.691 56.457 54.840 -0.122 0.000 0.755 271 L CB -1.283 40.633 42.059 -0.238 0.000 0.904 271 L HN 0.306 nan 8.230 nan 0.000 0.435 272 T N -0.382 114.085 114.554 -0.145 0.000 2.708 272 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 272 T C 1.728 176.421 174.700 -0.012 0.000 1.037 272 T CA 1.376 63.401 62.100 -0.125 0.000 1.146 272 T CB -0.247 68.473 68.868 -0.247 0.000 0.865 272 T HN 0.268 nan 8.240 nan 0.000 0.435 273 N N 0.927 119.652 118.700 0.041 0.000 2.104 273 N HA -0.080 4.659 4.740 -0.001 0.000 0.190 273 N C 1.883 177.400 175.510 0.012 0.000 1.024 273 N CA 0.742 53.819 53.050 0.045 0.000 0.853 273 N CB -0.771 37.746 38.487 0.051 0.000 1.008 273 N HN 0.213 nan 8.380 nan 0.000 0.424 274 V N 0.244 120.155 119.914 -0.006 0.000 2.358 274 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 274 V C 2.330 178.416 176.094 -0.015 0.000 1.047 274 V CA 1.087 63.382 62.300 -0.009 0.000 1.035 274 V CB -0.454 31.359 31.823 -0.016 0.000 0.658 274 V HN 0.078 nan 8.190 nan 0.000 0.452 275 V N -0.161 119.734 119.914 -0.031 0.000 2.427 275 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 275 V C 2.394 178.479 176.094 -0.014 0.000 1.051 275 V CA 1.920 64.202 62.300 -0.031 0.000 1.048 275 V CB -0.636 31.155 31.823 -0.053 0.000 0.666 275 V HN 0.601 nan 8.190 nan 0.000 0.456 276 E N 0.076 120.273 120.200 -0.005 0.000 2.077 276 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 276 E C 2.253 178.857 176.600 0.007 0.000 0.989 276 E CA 1.252 57.657 56.400 0.008 0.000 0.800 276 E CB -0.213 29.503 29.700 0.026 0.000 0.746 276 E HN 0.493 nan 8.360 nan 0.000 0.452 277 L N 0.563 121.789 121.223 0.005 0.000 2.042 277 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 277 L C 2.593 179.465 176.870 0.004 0.000 1.076 277 L CA 1.122 55.964 54.840 0.004 0.000 0.749 277 L CB -0.492 41.569 42.059 0.004 0.000 0.893 277 L HN 0.163 nan 8.230 nan 0.000 0.432 278 A N -0.163 122.658 122.820 0.002 0.000 1.902 278 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 278 A C 2.166 179.750 177.584 0.000 0.000 1.181 278 A CA 1.803 53.840 52.037 0.001 0.000 0.623 278 A CB -0.468 18.530 19.000 -0.003 0.000 0.818 278 A HN 0.461 nan 8.150 nan 0.000 0.443 279 E N -0.619 119.581 120.200 -0.001 0.000 2.077 279 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 279 E C 2.321 178.923 176.600 0.003 0.000 0.989 279 E CA 1.194 57.594 56.400 0.000 0.000 0.800 279 E CB -0.138 29.562 29.700 0.001 0.000 0.746 279 E HN 0.547 nan 8.360 nan 0.000 0.452 280 R N 0.367 120.869 120.500 0.004 0.000 2.083 280 R HA -0.081 4.259 4.340 -0.001 0.000 0.237 280 R C 0.792 177.093 176.300 0.002 0.000 1.137 280 R CA 1.522 57.624 56.100 0.003 0.000 0.951 280 R CB -0.477 29.825 30.300 0.003 0.000 0.851 280 R HN 0.152 nan 8.270 nan 0.000 0.434 281 R N 0.000 120.501 120.500 0.002 0.000 2.786 281 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 281 R CA 0.000 56.101 56.100 0.002 0.000 0.921 281 R CB 0.000 30.301 30.300 0.002 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535