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 3q6d_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMEKIERLR SAFDEAGIDG ILLTNEHSRR YMANFTGTAG VVLISKKRAQ DATA SEQUENCE FITDFRYVEQ ASKQAVGYEI VQHAGLIIDE VAKQVKELGI QKLGFEQDTL DATA SEQUENCE TYSSYSAHKE AIDAEFIPTS GLVEKLRLIK TDSEIKILKE AAQIADAAFE DATA SEQUENCE HILSFIRPGV SEIEVSNELE FFMRKQGATS SSFDIIVASG LRSALPHGVA DATA SEQUENCE SEKVIETGDF VTLDFGAYYK GYCSDITRTI AVGEPSDKLK EIYNIVLEAQ DATA SEQUENCE LRGVNGIKAG LTGREADALT RDYITEKGYG EYFGHSTGHG IGLEIHEAPG DATA SEQUENCE LAFRSDTVLE PGMAVTVEPG IYIPGIGGVR IEDDIIVTSE GNEVITKSPK DATA SEQUENCE ELIIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.496 175.510 -0.023 0.000 1.280 -1 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 -1 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 0 A N 1.892 124.707 122.820 -0.008 0.000 1.908 0 A HA -0.105 3.552 4.320 -1.105 0.000 0.218 0 A C 2.126 179.701 177.584 -0.015 0.000 1.181 0 A CA 1.399 53.449 52.037 0.021 0.000 0.627 0 A CB -0.348 18.692 19.000 0.066 0.000 0.818 0 A HN 0.182 nan 8.150 nan 0.000 0.445 1 M N -0.788 118.792 119.600 -0.034 0.000 2.132 1 M HA -0.104 3.712 4.480 -1.105 0.000 0.263 1 M C 1.910 178.186 176.300 -0.041 0.000 1.065 1 M CA 1.539 56.807 55.300 -0.053 0.000 1.122 1 M CB -1.561 31.011 32.600 -0.047 0.000 1.365 1 M HN 0.520 nan 8.290 nan 0.000 0.411 2 E N 0.592 120.778 120.200 -0.025 0.000 2.051 2 E HA -0.176 3.510 4.350 -1.105 0.000 0.192 2 E C 2.118 178.716 176.600 -0.003 0.000 0.991 2 E CA 1.355 57.746 56.400 -0.015 0.000 0.799 2 E CB 0.042 29.739 29.700 -0.006 0.000 0.748 2 E HN 0.442 nan 8.360 nan 0.000 0.449 3 K N 0.224 120.628 120.400 0.008 0.000 2.026 3 K HA -0.151 3.506 4.320 -1.105 0.000 0.208 3 K C 2.133 178.760 176.600 0.045 0.000 1.048 3 K CA 1.259 57.573 56.287 0.046 0.000 0.929 3 K CB -0.168 32.350 32.500 0.031 0.000 0.713 3 K HN 0.117 nan 8.250 nan 0.000 0.439 4 I N 1.464 122.043 120.570 0.014 0.000 2.208 4 I HA -0.285 3.221 4.170 -1.105 0.000 0.245 4 I C 2.291 178.362 176.117 -0.076 0.000 1.097 4 I CA 1.232 62.520 61.300 -0.019 0.000 1.363 4 I CB -0.222 37.728 38.000 -0.085 0.000 1.051 4 I HN 0.173 nan 8.210 nan 0.000 0.413 5 E N 0.844 120.999 120.200 -0.074 0.000 2.051 5 E HA -0.219 3.468 4.350 -1.105 0.000 0.192 5 E C 2.307 178.846 176.600 -0.101 0.000 0.991 5 E CA 1.230 57.572 56.400 -0.098 0.000 0.799 5 E CB -0.358 29.301 29.700 -0.068 0.000 0.748 5 E HN 0.529 nan 8.360 nan 0.000 0.449 6 R N 0.331 120.802 120.500 -0.048 0.000 2.081 6 R HA -0.118 3.559 4.340 -1.105 0.000 0.235 6 R C 2.538 178.807 176.300 -0.051 0.000 1.131 6 R CA 0.908 56.991 56.100 -0.028 0.000 0.960 6 R CB -0.463 29.851 30.300 0.023 0.000 0.856 6 R HN 0.084 nan 8.270 nan 0.000 0.436 7 L N 1.307 122.505 121.223 -0.042 0.000 2.046 7 L HA -0.156 3.521 4.340 -1.105 0.000 0.208 7 L C 2.160 178.847 176.870 -0.306 0.000 1.077 7 L CA 1.696 56.514 54.840 -0.037 0.000 0.747 7 L CB -0.227 41.880 42.059 0.080 0.000 0.896 7 L HN -0.011 nan 8.230 nan 0.000 0.432 8 R N -0.647 119.499 120.500 -0.589 0.000 2.127 8 R HA -0.144 3.533 4.340 -1.105 0.000 0.238 8 R C 2.409 178.319 176.300 -0.650 0.000 1.134 8 R CA 1.425 56.811 56.100 -1.191 0.000 0.975 8 R CB -0.680 29.188 30.300 -0.720 0.000 0.865 8 R HN 0.656 nan 8.270 nan 0.000 0.447 9 S N 0.503 116.024 115.700 -0.299 0.000 2.442 9 S HA -0.070 3.736 4.470 -1.105 0.000 0.236 9 S C 2.005 176.571 174.600 -0.057 0.000 1.007 9 S CA 0.984 59.102 58.200 -0.137 0.000 0.965 9 S CB 0.028 63.180 63.200 -0.080 0.000 0.773 9 S HN 0.359 nan 8.310 nan 0.000 0.504 10 A N 0.205 123.009 122.820 -0.027 0.000 2.208 10 A HA 0.328 3.985 4.320 -1.105 0.000 0.209 10 A C 1.560 179.277 177.584 0.222 0.000 1.161 10 A CA 0.105 52.192 52.037 0.083 0.000 0.782 10 A CB -0.723 18.335 19.000 0.097 0.000 0.816 10 A HN 0.474 nan 8.150 nan 0.000 0.477 11 F N 1.270 121.222 119.950 0.003 0.000 2.046 11 F HA -0.177 3.686 4.527 -1.107 0.000 0.297 11 F C 1.995 177.793 175.800 -0.004 0.000 1.123 11 F CA 1.331 59.331 58.000 0.001 0.000 1.199 11 F CB -1.190 37.815 39.000 0.009 0.000 0.972 11 F HN 0.254 nan 8.300 nan 0.000 0.474 12 D N 0.260 120.781 120.400 0.202 0.000 2.106 12 D HA -0.200 3.776 4.640 -1.105 0.000 0.191 12 D C 2.111 178.451 176.300 0.067 0.000 0.997 12 D CA 1.750 55.813 54.000 0.106 0.000 0.834 12 D CB -0.551 40.292 40.800 0.072 0.000 0.956 12 D HN 0.455 nan 8.370 nan 0.000 0.448 13 E N 0.625 120.861 120.200 0.060 0.000 2.153 13 E HA -0.062 3.625 4.350 -1.105 0.000 0.194 13 E C 1.904 178.515 176.600 0.020 0.000 0.988 13 E CA 1.028 57.448 56.400 0.032 0.000 0.811 13 E CB -0.123 29.592 29.700 0.026 0.000 0.746 13 E HN 0.217 nan 8.360 nan 0.000 0.466 14 A N 1.012 123.850 122.820 0.030 0.000 2.206 14 A HA 0.235 3.892 4.320 -1.105 0.000 0.211 14 A C 1.812 179.377 177.584 -0.032 0.000 1.158 14 A CA 0.707 52.739 52.037 -0.008 0.000 0.761 14 A CB -0.478 18.520 19.000 -0.002 0.000 0.801 14 A HN 0.346 nan 8.150 nan 0.000 0.473 15 G N -0.271 108.525 108.800 -0.007 0.000 2.198 15 G HA2 -0.222 3.075 3.960 -1.105 0.000 0.257 15 G HA3 -0.222 3.075 3.960 -1.105 0.000 0.257 15 G C 0.089 174.966 174.900 -0.039 0.000 1.042 15 G CA 0.529 45.619 45.100 -0.015 0.000 0.791 15 G HN 1.432 nan 8.290 nan 0.000 0.502 16 I N -3.734 116.801 120.570 -0.058 0.000 3.002 16 I HA 0.838 4.344 4.170 -1.105 0.000 0.310 16 I C 0.184 176.213 176.117 -0.146 0.000 1.087 16 I CA -0.885 60.327 61.300 -0.147 0.000 1.017 16 I CB 2.222 40.048 38.000 -0.289 0.000 1.226 16 I HN -0.027 nan 8.210 nan 0.000 0.443 17 D N 1.322 121.614 120.400 -0.180 0.000 2.513 17 D HA 0.449 4.426 4.640 -1.105 0.000 0.222 17 D C 0.171 176.337 176.300 -0.223 0.000 1.210 17 D CA -0.237 53.711 54.000 -0.086 0.000 0.825 17 D CB 0.935 41.752 40.800 0.029 0.000 1.037 17 D HN 1.013 nan 8.370 nan 0.000 0.506 18 G N -0.220 108.213 108.800 -0.612 0.000 2.556 18 G HA2 0.475 3.771 3.960 -1.105 0.000 0.294 18 G HA3 0.475 3.771 3.960 -1.105 0.000 0.294 18 G C -2.095 172.491 174.900 -0.523 0.000 1.516 18 G CA -0.870 43.935 45.100 -0.491 0.000 0.824 18 G HN 0.167 nan 8.290 nan 0.000 0.535 19 I N 0.447 120.843 120.570 -0.289 0.000 2.686 19 I HA 0.683 4.190 4.170 -1.105 0.000 0.295 19 I C -1.434 174.695 176.117 0.020 0.000 1.114 19 I CA -1.297 59.922 61.300 -0.135 0.000 1.038 19 I CB 2.147 40.093 38.000 -0.089 0.000 1.238 19 I HN 0.527 nan 8.210 nan 0.000 0.420 20 L N 8.118 129.367 121.223 0.044 0.000 2.280 20 L HA 0.560 4.237 4.340 -1.105 0.000 0.287 20 L C -1.564 175.335 176.870 0.049 0.000 1.023 20 L CA -0.119 54.761 54.840 0.067 0.000 0.819 20 L CB 1.174 43.301 42.059 0.113 0.000 1.212 20 L HN 0.454 nan 8.230 nan 0.000 0.420 21 L N 5.372 126.618 121.223 0.038 0.000 2.265 21 L HA 0.467 4.144 4.340 -1.105 0.000 0.289 21 L C 0.816 177.683 176.870 -0.005 0.000 1.033 21 L CA -0.153 54.706 54.840 0.033 0.000 0.814 21 L CB 1.381 43.477 42.059 0.061 0.000 1.203 21 L HN 0.808 nan 8.230 nan 0.000 0.423 22 T N -2.353 112.203 114.554 0.004 0.000 2.959 22 T HA 0.026 3.713 4.350 -1.105 0.000 0.254 22 T C 0.799 175.497 174.700 -0.004 0.000 1.003 22 T CA -0.308 61.786 62.100 -0.009 0.000 0.950 22 T CB 0.058 68.926 68.868 -0.000 0.000 1.090 22 T HN 0.450 nan 8.240 nan 0.000 0.503 23 N N 2.744 121.450 118.700 0.010 0.000 2.492 23 N HA -0.036 4.041 4.740 -1.105 0.000 0.262 23 N C 1.173 176.658 175.510 -0.041 0.000 1.202 23 N CA 0.412 53.462 53.050 -0.001 0.000 0.926 23 N CB 1.302 39.812 38.487 0.038 0.000 1.078 23 N HN 0.673 nan 8.380 nan 0.000 0.454 24 E N 3.453 123.565 120.200 -0.148 0.000 2.150 24 E HA -0.212 3.475 4.350 -1.105 0.000 0.193 24 E C 0.658 177.135 176.600 -0.205 0.000 0.985 24 E CA 1.197 57.481 56.400 -0.193 0.000 0.814 24 E CB -0.248 29.289 29.700 -0.272 0.000 0.752 24 E HN 0.650 nan 8.360 nan 0.000 0.466 25 H N 0.813 119.919 119.070 0.060 0.000 2.403 25 H HA 0.101 3.995 4.556 -1.104 0.000 0.298 25 H C 2.290 177.679 175.328 0.102 0.000 1.059 25 H CA 1.306 57.390 56.048 0.060 0.000 1.363 25 H CB -0.066 29.706 29.762 0.017 0.000 1.410 25 H HN 0.173 nan 8.280 nan 0.000 0.528 26 S N 0.810 116.612 115.700 0.169 0.000 2.370 26 S HA -0.169 3.637 4.470 -1.105 0.000 0.226 26 S C 2.182 176.894 174.600 0.186 0.000 1.033 26 S CA 1.187 59.490 58.200 0.172 0.000 1.011 26 S CB -0.039 63.231 63.200 0.116 0.000 0.852 26 S HN 0.397 nan 8.310 nan 0.000 0.457 27 R N 1.224 121.801 120.500 0.128 0.000 2.073 27 R HA -0.080 3.597 4.340 -1.105 0.000 0.234 27 R C 2.491 178.911 176.300 0.200 0.000 1.134 27 R CA 1.648 57.830 56.100 0.137 0.000 0.952 27 R CB -0.194 30.173 30.300 0.111 0.000 0.850 27 R HN 0.297 nan 8.270 nan 0.000 0.433 28 R N -0.878 119.740 120.500 0.196 0.000 2.092 28 R HA -0.191 3.486 4.340 -1.105 0.000 0.231 28 R C 2.098 178.511 176.300 0.188 0.000 1.119 28 R CA 1.696 57.904 56.100 0.179 0.000 0.970 28 R CB -0.455 29.925 30.300 0.133 0.000 0.864 28 R HN 0.388 nan 8.270 nan 0.000 0.440 29 Y N -0.119 120.246 120.300 0.108 0.000 2.220 29 Y HA -0.120 3.769 4.550 -1.103 0.000 0.291 29 Y C 1.965 177.939 175.900 0.124 0.000 1.129 29 Y CA 1.504 59.674 58.100 0.117 0.000 1.161 29 Y CB 0.168 38.698 38.460 0.116 0.000 0.997 29 Y HN 0.031 nan 8.280 nan 0.000 0.522 30 M N -0.633 119.082 119.600 0.193 0.000 2.193 30 M HA 0.044 3.861 4.480 -1.105 0.000 0.265 30 M C 1.983 178.339 176.300 0.094 0.000 1.071 30 M CA 1.518 56.909 55.300 0.152 0.000 1.140 30 M CB -1.133 31.621 32.600 0.257 0.000 1.369 30 M HN 0.402 nan 8.290 nan 0.000 0.423 31 A N -0.654 122.157 122.820 -0.016 0.000 2.430 31 A HA 0.187 3.844 4.320 -1.105 0.000 0.243 31 A C 0.536 178.088 177.584 -0.052 0.000 1.254 31 A CA -0.162 51.753 52.037 -0.203 0.000 0.914 31 A CB -0.283 18.482 19.000 -0.393 0.000 0.998 31 A HN 0.589 nan 8.150 nan 0.000 0.515 32 N N -1.236 117.473 118.700 0.014 0.000 2.693 32 N HA -0.206 3.871 4.740 -1.105 0.000 0.249 32 N C -0.458 175.076 175.510 0.040 0.000 1.119 32 N CA 1.036 54.099 53.050 0.020 0.000 0.717 32 N CB -1.384 37.101 38.487 -0.003 0.000 1.071 32 N HN 0.583 nan 8.380 nan 0.000 0.555 33 F N 0.285 120.167 119.950 -0.113 0.000 2.408 33 F HA 0.264 4.127 4.527 -1.106 0.000 0.344 33 F C 1.635 177.382 175.800 -0.088 0.000 1.112 33 F CA -0.064 57.842 58.000 -0.157 0.000 1.096 33 F CB 1.307 40.186 39.000 -0.203 0.000 1.129 33 F HN -0.157 nan 8.300 nan 0.000 0.486 34 T N 3.880 117.970 114.554 -0.773 0.000 3.037 34 T HA 0.211 3.898 4.350 -1.105 0.000 0.252 34 T C 1.025 175.310 174.700 -0.691 0.000 1.073 34 T CA 0.599 62.374 62.100 -0.540 0.000 1.091 34 T CB -0.351 68.300 68.868 -0.362 0.000 0.935 34 T HN 0.760 nan 8.240 nan 0.000 0.488 35 G N 0.912 108.790 108.800 -1.537 0.000 2.631 35 G HA2 0.243 3.539 3.960 -1.105 0.000 0.271 35 G HA3 0.243 3.539 3.960 -1.105 0.000 0.271 35 G C 1.042 175.737 174.900 -0.343 0.000 1.302 35 G CA 0.499 44.975 45.100 -1.041 0.000 1.002 35 G HN 0.354 nan 8.290 nan 0.000 0.519 36 T N -3.732 110.786 114.554 -0.060 0.000 3.054 36 T HA 0.598 4.285 4.350 -1.105 0.000 0.255 36 T C 0.513 175.322 174.700 0.182 0.000 1.035 36 T CA 0.642 62.814 62.100 0.120 0.000 0.941 36 T CB 0.278 69.259 68.868 0.189 0.000 1.026 36 T HN 1.058 nan 8.240 nan 0.000 0.533 37 A N -0.155 122.796 122.820 0.218 0.000 2.515 37 A HA 0.929 4.586 4.320 -1.105 0.000 0.296 37 A C 0.229 177.864 177.584 0.085 0.000 1.094 37 A CA -0.419 51.745 52.037 0.212 0.000 0.718 37 A CB 1.239 20.457 19.000 0.363 0.000 1.307 37 A HN 1.409 nan 8.150 nan 0.000 0.408 38 G N -1.263 107.503 108.800 -0.056 0.000 2.484 38 G HA2 0.544 3.841 3.960 -1.105 0.000 0.685 38 G HA3 0.544 3.841 3.960 -1.105 0.000 0.685 38 G C -0.706 173.920 174.900 -0.456 0.000 1.294 38 G CA 0.149 45.025 45.100 -0.374 0.000 0.879 38 G HN 2.276 nan 8.290 nan 0.000 0.646 39 V N -1.941 117.631 119.914 -0.571 0.000 3.001 39 V HA 0.938 4.395 4.120 -1.105 0.000 0.314 39 V C 0.008 175.788 176.094 -0.523 0.000 1.099 39 V CA -1.144 60.912 62.300 -0.407 0.000 0.989 39 V CB 1.968 33.682 31.823 -0.182 0.000 1.040 39 V HN 1.391 nan 8.190 nan 0.000 0.434 40 V N 3.654 123.405 119.914 -0.271 0.000 2.459 40 V HA 0.601 4.057 4.120 -1.105 0.000 0.295 40 V C -0.517 175.589 176.094 0.019 0.000 1.029 40 V CA -0.396 61.828 62.300 -0.126 0.000 0.874 40 V CB 1.350 33.150 31.823 -0.039 0.000 0.985 40 V HN 0.864 nan 8.190 nan 0.000 0.438 41 L N 6.880 128.158 121.223 0.091 0.000 2.349 41 L HA 0.696 4.372 4.340 -1.105 0.000 0.278 41 L C -0.855 176.118 176.870 0.171 0.000 0.996 41 L CA 0.113 55.019 54.840 0.110 0.000 0.825 41 L CB 1.365 43.468 42.059 0.074 0.000 1.243 41 L HN 0.568 nan 8.230 nan 0.000 0.412 42 I N 4.384 125.067 120.570 0.189 0.000 2.418 42 I HA 0.474 3.981 4.170 -1.105 0.000 0.287 42 I C 0.252 176.531 176.117 0.269 0.000 1.008 42 I CA -0.199 61.249 61.300 0.247 0.000 1.104 42 I CB 1.955 40.153 38.000 0.331 0.000 1.264 42 I HN 0.745 nan 8.210 nan 0.000 0.438 43 S N 4.533 120.365 115.700 0.221 0.000 2.690 43 S HA 0.437 4.244 4.470 -1.105 0.000 0.285 43 S C 0.836 175.633 174.600 0.328 0.000 1.135 43 S CA -0.658 57.690 58.200 0.246 0.000 1.020 43 S CB 1.179 64.460 63.200 0.134 0.000 1.159 43 S HN 0.568 nan 8.310 nan 0.000 0.534 44 K N 0.088 120.658 120.400 0.284 0.000 2.362 44 K HA 0.101 3.758 4.320 -1.105 0.000 0.200 44 K C 1.448 178.079 176.600 0.052 0.000 1.046 44 K CA 0.952 57.329 56.287 0.151 0.000 0.952 44 K CB -0.065 32.517 32.500 0.136 0.000 0.753 44 K HN 0.483 nan 8.250 nan 0.000 0.466 45 K N -0.896 119.541 120.400 0.061 0.000 2.511 45 K HA 0.167 3.824 4.320 -1.105 0.000 0.209 45 K C 0.160 176.770 176.600 0.016 0.000 1.301 45 K CA 0.025 56.327 56.287 0.026 0.000 0.967 45 K CB 1.034 33.551 32.500 0.030 0.000 1.109 45 K HN -0.091 nan 8.250 nan 0.000 0.561 46 R N 0.019 120.539 120.500 0.035 0.000 2.888 46 R HA 0.692 4.368 4.340 -1.105 0.000 0.266 46 R C -1.424 174.893 176.300 0.028 0.000 1.020 46 R CA -0.837 55.276 56.100 0.022 0.000 0.963 46 R CB 2.149 32.471 30.300 0.038 0.000 1.197 46 R HN -0.021 nan 8.270 nan 0.000 0.481 47 A N 1.604 124.423 122.820 -0.002 0.000 2.437 47 A HA 0.440 4.096 4.320 -1.105 0.000 0.293 47 A C -1.384 176.274 177.584 0.123 0.000 1.038 47 A CA -0.705 51.334 52.037 0.003 0.000 0.708 47 A CB 1.625 20.430 19.000 -0.326 0.000 1.251 47 A HN 0.632 nan 8.150 nan 0.000 0.409 48 Q N 0.716 120.687 119.800 0.284 0.000 2.397 48 Q HA 0.579 4.256 4.340 -1.105 0.000 0.275 48 Q C -1.775 174.431 176.000 0.343 0.000 1.090 48 Q CA -0.547 55.432 55.803 0.294 0.000 0.809 48 Q CB 3.109 31.943 28.738 0.160 0.000 1.362 48 Q HN 0.684 nan 8.270 nan 0.000 0.431 49 F N 2.625 122.644 119.950 0.115 0.000 2.403 49 F HA 0.519 4.383 4.527 -1.106 0.000 0.355 49 F C -1.153 174.617 175.800 -0.050 0.000 1.119 49 F CA -0.701 57.256 58.000 -0.072 0.000 1.007 49 F CB 0.668 39.533 39.000 -0.224 0.000 1.194 49 F HN 0.426 nan 8.300 nan 0.000 0.443 50 I N 5.815 126.205 120.570 -0.300 0.000 2.321 50 I HA 0.400 3.906 4.170 -1.105 0.000 0.291 50 I C 0.139 176.164 176.117 -0.154 0.000 0.998 50 I CA -0.053 61.184 61.300 -0.105 0.000 1.227 50 I CB 1.684 39.639 38.000 -0.076 0.000 1.368 50 I HN 0.595 nan 8.210 nan 0.000 0.466 51 T N 3.504 118.126 114.554 0.114 0.000 2.754 51 T HA 0.309 3.995 4.350 -1.105 0.000 0.296 51 T C -1.423 173.420 174.700 0.237 0.000 1.205 51 T CA -0.695 61.521 62.100 0.194 0.000 1.009 51 T CB 1.378 70.412 68.868 0.278 0.000 1.368 51 T HN 0.380 nan 8.240 nan 0.000 0.509 52 D N 1.468 122.030 120.400 0.270 0.000 2.345 52 D HA 0.225 4.201 4.640 -1.105 0.000 0.247 52 D C 0.873 177.241 176.300 0.114 0.000 1.108 52 D CA -0.344 53.729 54.000 0.123 0.000 0.894 52 D CB 0.604 41.573 40.800 0.281 0.000 1.203 52 D HN 0.492 nan 8.370 nan 0.000 0.430 53 F N 2.876 122.762 119.950 -0.107 0.000 2.115 53 F HA -0.292 3.572 4.527 -1.105 0.000 0.300 53 F C 2.262 178.056 175.800 -0.010 0.000 1.092 53 F CA 1.763 59.731 58.000 -0.054 0.000 1.245 53 F CB 0.093 39.043 39.000 -0.084 0.000 0.995 53 F HN 0.330 nan 8.300 nan 0.000 0.481 54 R N -0.714 119.663 120.500 -0.205 0.000 2.154 54 R HA -0.255 3.422 4.340 -1.105 0.000 0.248 54 R C 1.323 177.408 176.300 -0.359 0.000 1.155 54 R CA 2.167 58.053 56.100 -0.357 0.000 0.979 54 R CB -0.767 29.390 30.300 -0.238 0.000 0.869 54 R HN 0.555 nan 8.270 nan 0.000 0.452 55 Y N -0.812 119.461 120.300 -0.045 0.000 2.524 55 Y HA 0.102 3.989 4.550 -1.105 0.000 0.266 55 Y C 1.614 177.523 175.900 0.015 0.000 1.180 55 Y CA -0.657 57.485 58.100 0.070 0.000 1.244 55 Y CB 0.966 39.601 38.460 0.292 0.000 1.125 55 Y HN -0.106 nan 8.280 nan 0.000 0.524 56 V N 0.703 120.623 119.914 0.010 0.000 2.358 56 V HA -0.287 3.170 4.120 -1.105 0.000 0.246 56 V C 2.244 178.335 176.094 -0.005 0.000 1.047 56 V CA 2.429 64.728 62.300 -0.001 0.000 1.035 56 V CB -0.335 31.449 31.823 -0.066 0.000 0.658 56 V HN 0.564 nan 8.190 nan 0.000 0.452 57 E N 0.275 120.452 120.200 -0.038 0.000 2.107 57 E HA -0.297 3.389 4.350 -1.105 0.000 0.191 57 E C 2.185 178.792 176.600 0.012 0.000 0.982 57 E CA 1.412 57.800 56.400 -0.021 0.000 0.809 57 E CB -0.351 29.323 29.700 -0.043 0.000 0.756 57 E HN 0.687 nan 8.360 nan 0.000 0.459 58 Q N 0.849 120.688 119.800 0.066 0.000 2.050 58 Q HA -0.165 3.512 4.340 -1.105 0.000 0.202 58 Q C 2.251 178.299 176.000 0.078 0.000 0.980 58 Q CA 1.720 57.583 55.803 0.099 0.000 0.840 58 Q CB -0.256 28.608 28.738 0.211 0.000 0.898 58 Q HN 0.391 nan 8.270 nan 0.000 0.424 59 A N 0.204 123.063 122.820 0.065 0.000 1.933 59 A HA -0.201 3.455 4.320 -1.105 0.000 0.218 59 A C 2.204 179.681 177.584 -0.179 0.000 1.175 59 A CA 1.813 53.706 52.037 -0.240 0.000 0.628 59 A CB -1.020 17.689 19.000 -0.486 0.000 0.814 59 A HN 0.496 nan 8.150 nan 0.000 0.444 60 S N -0.611 115.048 115.700 -0.069 0.000 2.370 60 S HA -0.229 3.578 4.470 -1.105 0.000 0.226 60 S C 2.129 176.713 174.600 -0.027 0.000 1.033 60 S CA 2.036 60.216 58.200 -0.033 0.000 1.011 60 S CB -0.296 62.899 63.200 -0.008 0.000 0.852 60 S HN 0.618 nan 8.310 nan 0.000 0.457 61 K N -0.104 120.283 120.400 -0.023 0.000 2.062 61 K HA -0.010 3.647 4.320 -1.105 0.000 0.205 61 K C 2.461 179.046 176.600 -0.024 0.000 1.051 61 K CA 1.234 57.511 56.287 -0.018 0.000 0.941 61 K CB -0.135 32.356 32.500 -0.015 0.000 0.719 61 K HN 0.491 nan 8.250 nan 0.000 0.440 62 Q N -0.559 119.220 119.800 -0.035 0.000 2.123 62 Q HA 0.052 3.729 4.340 -1.105 0.000 0.196 62 Q C 0.729 176.699 176.000 -0.050 0.000 0.958 62 Q CA 0.804 56.586 55.803 -0.036 0.000 0.841 62 Q CB 0.242 28.970 28.738 -0.016 0.000 0.915 62 Q HN 0.197 nan 8.270 nan 0.000 0.455 63 A N 1.568 124.313 122.820 -0.125 0.000 3.135 63 A HA 0.309 3.966 4.320 -1.105 0.000 0.253 63 A C 0.051 177.702 177.584 0.111 0.000 1.638 63 A CA -0.261 51.704 52.037 -0.119 0.000 1.295 63 A CB -0.344 18.370 19.000 -0.478 0.000 1.106 63 A HN 0.025 nan 8.150 nan 0.000 0.648 64 V N 0.342 120.318 119.914 0.103 0.000 2.740 64 V HA 0.399 3.856 4.120 -1.105 0.000 0.303 64 V C 1.685 177.870 176.094 0.153 0.000 1.054 64 V CA 1.475 63.836 62.300 0.101 0.000 1.106 64 V CB 0.687 32.539 31.823 0.047 0.000 0.957 64 V HN 1.409 nan 8.190 nan 0.000 0.486 65 G N 3.522 112.359 108.800 0.062 0.000 2.179 65 G HA2 -0.274 3.023 3.960 -1.105 0.000 0.260 65 G HA3 -0.274 3.023 3.960 -1.105 0.000 0.260 65 G C -0.233 174.543 174.900 -0.207 0.000 0.977 65 G CA 0.188 45.249 45.100 -0.066 0.000 0.641 65 G HN 0.652 nan 8.290 nan 0.000 0.533 66 Y N 1.075 121.391 120.300 0.026 0.000 2.364 66 Y HA 0.526 4.412 4.550 -1.106 0.000 0.340 66 Y C 0.575 176.506 175.900 0.053 0.000 0.975 66 Y CA -0.994 57.140 58.100 0.057 0.000 1.089 66 Y CB 1.209 39.727 38.460 0.096 0.000 1.192 66 Y HN 0.181 nan 8.280 nan 0.000 0.454 67 E N 3.765 124.070 120.200 0.175 0.000 2.366 67 E HA 0.100 3.787 4.350 -1.105 0.000 0.266 67 E C -0.725 175.983 176.600 0.180 0.000 1.015 67 E CA -0.113 56.369 56.400 0.137 0.000 0.906 67 E CB 0.523 30.284 29.700 0.101 0.000 0.979 67 E HN 0.302 nan 8.360 nan 0.000 0.443 68 I N 4.208 124.862 120.570 0.141 0.000 2.312 68 I HA 0.110 3.616 4.170 -1.105 0.000 0.291 68 I C -0.091 176.103 176.117 0.129 0.000 1.031 68 I CA -0.464 60.926 61.300 0.149 0.000 1.293 68 I CB 0.634 38.691 38.000 0.095 0.000 1.403 68 I HN 0.224 nan 8.210 nan 0.000 0.484 69 V N 7.139 127.141 119.914 0.146 0.000 2.417 69 V HA 0.352 3.808 4.120 -1.105 0.000 0.291 69 V C 0.196 176.366 176.094 0.126 0.000 1.024 69 V CA -0.862 61.507 62.300 0.116 0.000 0.861 69 V CB 1.610 33.492 31.823 0.100 0.000 0.985 69 V HN 0.642 nan 8.190 nan 0.000 0.436 70 Q N 2.675 122.540 119.800 0.107 0.000 2.235 70 Q HA 0.415 4.092 4.340 -1.105 0.000 0.250 70 Q C -0.622 175.438 176.000 0.100 0.000 0.909 70 Q CA -0.581 55.276 55.803 0.089 0.000 0.910 70 Q CB 1.452 30.239 28.738 0.082 0.000 1.223 70 Q HN 0.976 nan 8.270 nan 0.000 0.432 71 H N -0.981 118.130 119.070 0.069 0.000 2.519 71 H HA 0.529 4.422 4.556 -1.105 0.000 0.316 71 H C 0.105 175.458 175.328 0.042 0.000 1.065 71 H CA -0.505 55.566 56.048 0.039 0.000 1.264 71 H CB 1.196 30.969 29.762 0.017 0.000 1.413 71 H HN 0.680 nan 8.280 nan 0.000 0.465 72 A N 3.405 126.263 122.820 0.062 0.000 2.021 72 A HA 0.255 3.912 4.320 -1.105 0.000 0.216 72 A C 1.542 179.152 177.584 0.045 0.000 1.163 72 A CA 0.914 52.957 52.037 0.010 0.000 0.676 72 A CB -0.457 18.546 19.000 0.004 0.000 0.818 72 A HN 0.872 nan 8.150 nan 0.000 0.453 73 G N -1.054 107.809 108.800 0.104 0.000 3.414 73 G HA2 0.492 3.788 3.960 -1.105 0.000 0.189 73 G HA3 0.492 3.788 3.960 -1.105 0.000 0.189 73 G C -0.313 174.692 174.900 0.175 0.000 1.329 73 G CA -0.670 44.488 45.100 0.097 0.000 0.851 73 G HN 0.187 nan 8.290 nan 0.000 0.671 74 L N 1.148 122.397 121.223 0.043 0.000 2.349 74 L HA 0.320 3.997 4.340 -1.105 0.000 0.275 74 L C 1.688 178.441 176.870 -0.195 0.000 1.115 74 L CA -0.275 54.532 54.840 -0.055 0.000 0.820 74 L CB 1.825 43.831 42.059 -0.089 0.000 1.135 74 L HN 0.484 nan 8.230 nan 0.000 0.445 75 I N 2.452 122.742 120.570 -0.468 0.000 2.208 75 I HA -0.279 3.228 4.170 -1.105 0.000 0.245 75 I C 2.118 178.051 176.117 -0.307 0.000 1.097 75 I CA 1.564 62.500 61.300 -0.607 0.000 1.363 75 I CB 0.186 37.772 38.000 -0.691 0.000 1.051 75 I HN 0.658 nan 8.210 nan 0.000 0.413 76 I N 0.701 121.086 120.570 -0.309 0.000 2.264 76 I HA -0.324 3.183 4.170 -1.105 0.000 0.248 76 I C 1.898 177.875 176.117 -0.234 0.000 1.111 76 I CA 1.368 62.457 61.300 -0.351 0.000 1.382 76 I CB -0.615 37.076 38.000 -0.515 0.000 1.060 76 I HN 0.267 nan 8.210 nan 0.000 0.418 77 D N 0.354 120.647 120.400 -0.178 0.000 2.178 77 D HA -0.192 3.785 4.640 -1.105 0.000 0.202 77 D C 2.052 178.304 176.300 -0.080 0.000 0.974 77 D CA 1.043 54.971 54.000 -0.119 0.000 0.841 77 D CB -0.091 40.658 40.800 -0.086 0.000 0.953 77 D HN 0.277 nan 8.370 nan 0.000 0.478 78 E N 0.398 120.556 120.200 -0.070 0.000 2.072 78 E HA -0.082 3.605 4.350 -1.105 0.000 0.190 78 E C 2.048 178.630 176.600 -0.031 0.000 0.982 78 E CA 0.448 56.836 56.400 -0.021 0.000 0.803 78 E CB -0.173 29.544 29.700 0.028 0.000 0.755 78 E HN -0.023 nan 8.360 nan 0.000 0.453 79 V N 0.883 120.761 119.914 -0.059 0.000 2.332 79 V HA -0.296 3.161 4.120 -1.105 0.000 0.248 79 V C 2.339 178.414 176.094 -0.033 0.000 1.055 79 V CA 1.916 64.198 62.300 -0.031 0.000 1.038 79 V CB -0.935 30.883 31.823 -0.009 0.000 0.651 79 V HN 0.449 nan 8.190 nan 0.000 0.450 80 A N -0.388 122.391 122.820 -0.069 0.000 1.898 80 A HA -0.251 3.406 4.320 -1.105 0.000 0.216 80 A C 2.353 179.911 177.584 -0.043 0.000 1.181 80 A CA 2.057 54.050 52.037 -0.073 0.000 0.620 80 A CB -0.508 18.426 19.000 -0.110 0.000 0.819 80 A HN 0.519 nan 8.150 nan 0.000 0.442 81 K N -0.819 119.561 120.400 -0.034 0.000 2.044 81 K HA -0.230 3.427 4.320 -1.105 0.000 0.210 81 K C 1.975 178.574 176.600 -0.002 0.000 1.049 81 K CA 1.754 58.032 56.287 -0.016 0.000 0.927 81 K CB -0.151 32.344 32.500 -0.008 0.000 0.713 81 K HN 0.420 nan 8.250 nan 0.000 0.443 82 Q N 0.193 119.996 119.800 0.005 0.000 2.245 82 Q HA -0.043 3.634 4.340 -1.105 0.000 0.201 82 Q C 2.214 178.227 176.000 0.022 0.000 0.955 82 Q CA 0.662 56.477 55.803 0.020 0.000 0.870 82 Q CB -0.021 28.735 28.738 0.030 0.000 0.945 82 Q HN 0.190 nan 8.270 nan 0.000 0.461 83 V N 1.501 121.423 119.914 0.013 0.000 2.295 83 V HA -0.255 3.202 4.120 -1.105 0.000 0.246 83 V C 2.300 178.402 176.094 0.012 0.000 1.049 83 V CA 1.696 64.006 62.300 0.017 0.000 1.024 83 V CB -0.415 31.412 31.823 0.006 0.000 0.648 83 V HN 0.323 nan 8.190 nan 0.000 0.447 84 K N -0.348 120.053 120.400 0.002 0.000 2.009 84 K HA -0.204 3.453 4.320 -1.105 0.000 0.210 84 K C 2.215 178.821 176.600 0.010 0.000 1.049 84 K CA 1.582 57.870 56.287 0.002 0.000 0.929 84 K CB -0.264 32.232 32.500 -0.006 0.000 0.714 84 K HN 0.426 nan 8.250 nan 0.000 0.440 85 E N 0.648 120.856 120.200 0.014 0.000 2.110 85 E HA -0.155 3.532 4.350 -1.105 0.000 0.193 85 E C 1.906 178.521 176.600 0.025 0.000 0.988 85 E CA 0.956 57.367 56.400 0.019 0.000 0.804 85 E CB -0.037 29.676 29.700 0.022 0.000 0.745 85 E HN 0.141 nan 8.360 nan 0.000 0.458 86 L N -0.432 120.809 121.223 0.030 0.000 2.492 86 L HA 0.103 3.780 4.340 -1.105 0.000 0.223 86 L C 1.431 178.323 176.870 0.037 0.000 1.132 86 L CA 1.081 55.944 54.840 0.038 0.000 0.850 86 L CB -0.486 41.603 42.059 0.049 0.000 0.966 86 L HN 0.240 nan 8.230 nan 0.000 0.454 87 G N 0.094 108.911 108.800 0.028 0.000 2.176 87 G HA2 -0.298 2.999 3.960 -1.105 0.000 0.252 87 G HA3 -0.298 2.999 3.960 -1.105 0.000 0.252 87 G C 0.398 175.314 174.900 0.028 0.000 1.024 87 G CA 0.058 45.173 45.100 0.025 0.000 0.755 87 G HN 0.293 nan 8.290 nan 0.000 0.507 88 I N 0.426 121.013 120.570 0.028 0.000 2.471 88 I HA 0.122 3.629 4.170 -1.105 0.000 0.286 88 I C 1.439 177.569 176.117 0.021 0.000 1.079 88 I CA -0.447 60.868 61.300 0.025 0.000 1.398 88 I CB 1.260 39.274 38.000 0.023 0.000 1.403 88 I HN 0.085 nan 8.210 nan 0.000 0.530 89 Q N 5.034 124.846 119.800 0.019 0.000 2.339 89 Q HA 0.147 3.824 4.340 -1.105 0.000 0.205 89 Q C 0.021 176.038 176.000 0.028 0.000 0.925 89 Q CA 0.937 56.753 55.803 0.022 0.000 0.898 89 Q CB 0.303 29.053 28.738 0.020 0.000 1.013 89 Q HN 0.508 nan 8.270 nan 0.000 0.504 90 K N 1.110 121.520 120.400 0.016 0.000 2.646 90 K HA 0.270 3.927 4.320 -1.105 0.000 0.210 90 K C -1.231 175.364 176.600 -0.008 0.000 1.020 90 K CA -0.492 55.804 56.287 0.015 0.000 1.040 90 K CB 1.132 33.628 32.500 -0.007 0.000 1.253 90 K HN -0.082 nan 8.250 nan 0.000 0.532 91 L N 2.242 123.507 121.223 0.069 0.000 2.278 91 L HA 0.361 4.038 4.340 -1.105 0.000 0.287 91 L C 0.316 177.214 176.870 0.048 0.000 1.072 91 L CA 0.220 55.111 54.840 0.084 0.000 0.819 91 L CB 0.811 43.016 42.059 0.244 0.000 1.176 91 L HN 0.572 nan 8.230 nan 0.000 0.435 92 G N 4.628 113.362 108.800 -0.110 0.000 2.527 92 G HA2 0.408 3.705 3.960 -1.105 0.000 0.248 92 G HA3 0.408 3.705 3.960 -1.105 0.000 0.248 92 G C -0.824 173.999 174.900 -0.128 0.000 1.231 92 G CA -0.312 44.668 45.100 -0.199 0.000 0.838 92 G HN 0.724 nan 8.290 nan 0.000 0.570 93 F N -1.597 118.129 119.950 -0.374 0.000 2.629 93 F HA 0.644 4.509 4.527 -1.104 0.000 0.316 93 F C -0.270 175.397 175.800 -0.220 0.000 1.081 93 F CA -1.515 56.282 58.000 -0.338 0.000 0.954 93 F CB 1.566 40.209 39.000 -0.596 0.000 1.337 93 F HN 0.388 nan 8.300 nan 0.000 0.474 94 E N 1.729 121.945 120.200 0.027 0.000 1.936 94 E HA 0.068 3.755 4.350 -1.105 0.000 0.267 94 E C 0.240 176.864 176.600 0.040 0.000 1.076 94 E CA -0.190 56.188 56.400 -0.038 0.000 0.870 94 E CB 0.956 30.666 29.700 0.016 0.000 1.093 94 E HN 0.787 nan 8.360 nan 0.000 0.411 95 Q N 1.679 121.396 119.800 -0.139 0.000 2.369 95 Q HA -0.135 3.542 4.340 -1.105 0.000 0.206 95 Q C 0.412 176.430 176.000 0.030 0.000 0.963 95 Q CA 0.975 56.785 55.803 0.010 0.000 0.894 95 Q CB 0.217 28.825 28.738 -0.217 0.000 0.965 95 Q HN 0.281 nan 8.270 nan 0.000 0.475 96 D N 0.399 120.794 120.400 -0.009 0.000 2.355 96 D HA -0.015 3.962 4.640 -1.105 0.000 0.218 96 D C 0.832 177.150 176.300 0.030 0.000 1.004 96 D CA 0.985 54.987 54.000 0.003 0.000 0.880 96 D CB 0.462 41.255 40.800 -0.012 0.000 0.911 96 D HN 0.313 nan 8.370 nan 0.000 0.528 97 T N 0.042 114.626 114.554 0.051 0.000 3.058 97 T HA 0.102 3.788 4.350 -1.105 0.000 0.247 97 T C 0.632 175.377 174.700 0.076 0.000 0.987 97 T CA -0.485 61.650 62.100 0.058 0.000 1.062 97 T CB 0.602 69.501 68.868 0.053 0.000 1.048 97 T HN -0.051 nan 8.240 nan 0.000 0.468 98 L N 4.484 125.773 121.223 0.110 0.000 2.513 98 L HA 0.256 3.933 4.340 -1.105 0.000 0.272 98 L C 0.840 177.775 176.870 0.107 0.000 1.187 98 L CA 0.140 55.046 54.840 0.110 0.000 0.895 98 L CB 0.174 42.315 42.059 0.137 0.000 1.147 98 L HN 0.294 nan 8.230 nan 0.000 0.483 99 T N 1.575 116.188 114.554 0.098 0.000 2.860 99 T HA 0.046 3.732 4.350 -1.105 0.000 0.299 99 T C 1.013 175.799 174.700 0.143 0.000 1.045 99 T CA 0.110 62.280 62.100 0.117 0.000 1.071 99 T CB 0.291 69.221 68.868 0.104 0.000 0.985 99 T HN 0.578 nan 8.240 nan 0.000 0.537 100 Y N 1.866 122.210 120.300 0.072 0.000 2.224 100 Y HA -0.148 3.738 4.550 -1.106 0.000 0.289 100 Y C 2.808 178.799 175.900 0.151 0.000 1.146 100 Y CA 2.362 60.523 58.100 0.101 0.000 1.182 100 Y CB -0.625 37.870 38.460 0.057 0.000 0.983 100 Y HN 0.866 nan 8.280 nan 0.000 0.524 101 S N -1.731 114.071 115.700 0.170 0.000 2.356 101 S HA -0.245 3.561 4.470 -1.105 0.000 0.223 101 S C 2.278 176.883 174.600 0.009 0.000 1.032 101 S CA 1.423 59.672 58.200 0.082 0.000 1.005 101 S CB -1.139 62.117 63.200 0.093 0.000 0.867 101 S HN 0.440 nan 8.310 nan 0.000 0.449 102 S N 0.403 116.136 115.700 0.055 0.000 2.383 102 S HA -0.097 3.709 4.470 -1.105 0.000 0.227 102 S C 1.637 176.322 174.600 0.140 0.000 1.026 102 S CA 0.954 59.217 58.200 0.105 0.000 0.981 102 S CB -0.818 62.474 63.200 0.154 0.000 0.818 102 S HN 0.664 nan 8.310 nan 0.000 0.472 103 Y N 2.170 122.404 120.300 -0.110 0.000 2.102 103 Y HA -0.200 3.688 4.550 -1.104 0.000 0.280 103 Y C 2.442 178.204 175.900 -0.231 0.000 1.178 103 Y CA 2.211 60.178 58.100 -0.222 0.000 1.146 103 Y CB -0.802 37.435 38.460 -0.371 0.000 0.968 103 Y HN 0.276 nan 8.280 nan 0.000 0.504 104 S N 0.181 115.662 115.700 -0.365 0.000 2.383 104 S HA -0.119 3.688 4.470 -1.105 0.000 0.227 104 S C 2.214 176.616 174.600 -0.331 0.000 1.026 104 S CA 0.917 58.865 58.200 -0.419 0.000 0.981 104 S CB -0.683 62.362 63.200 -0.259 0.000 0.818 104 S HN 0.662 nan 8.310 nan 0.000 0.472 105 A N 0.911 123.586 122.820 -0.243 0.000 1.929 105 A HA -0.076 3.581 4.320 -1.105 0.000 0.216 105 A C 1.730 179.101 177.584 -0.356 0.000 1.176 105 A CA 1.385 53.269 52.037 -0.255 0.000 0.628 105 A CB -0.716 18.152 19.000 -0.220 0.000 0.816 105 A HN 0.539 nan 8.150 nan 0.000 0.444 106 H N -0.594 118.220 119.070 -0.426 0.000 2.363 106 H HA -0.027 3.867 4.556 -1.105 0.000 0.301 106 H C 2.091 176.940 175.328 -0.799 0.000 1.074 106 H CA 1.793 57.479 56.048 -0.603 0.000 1.354 106 H CB 0.048 29.382 29.762 -0.714 0.000 1.397 106 H HN 0.476 nan 8.280 nan 0.000 0.516 107 K N 0.801 120.764 120.400 -0.729 0.000 2.097 107 K HA -0.217 3.440 4.320 -1.105 0.000 0.206 107 K C 2.109 178.469 176.600 -0.400 0.000 1.049 107 K CA 1.670 57.564 56.287 -0.656 0.000 0.933 107 K CB 0.112 32.194 32.500 -0.696 0.000 0.717 107 K HN 0.303 nan 8.250 nan 0.000 0.442 108 E N -0.248 119.750 120.200 -0.336 0.000 2.077 108 E HA -0.158 3.529 4.350 -1.105 0.000 0.193 108 E C 1.553 178.026 176.600 -0.211 0.000 0.989 108 E CA 1.268 57.530 56.400 -0.229 0.000 0.800 108 E CB -0.064 29.518 29.700 -0.197 0.000 0.746 108 E HN 0.411 nan 8.360 nan 0.000 0.452 109 A N 0.234 122.901 122.820 -0.254 0.000 2.030 109 A HA 0.183 3.840 4.320 -1.105 0.000 0.215 109 A C 0.987 178.453 177.584 -0.197 0.000 1.164 109 A CA 0.088 51.997 52.037 -0.213 0.000 0.697 109 A CB 0.042 18.898 19.000 -0.240 0.000 0.827 109 A HN 0.209 nan 8.150 nan 0.000 0.457 110 I N 0.009 120.429 120.570 -0.250 0.000 2.353 110 I HA 0.139 3.646 4.170 -1.105 0.000 0.293 110 I C 0.846 176.873 176.117 -0.149 0.000 0.992 110 I CA -0.430 60.746 61.300 -0.207 0.000 1.268 110 I CB 1.509 39.333 38.000 -0.293 0.000 1.387 110 I HN 0.103 nan 8.210 nan 0.000 0.478 111 D N 4.596 124.942 120.400 -0.090 0.000 2.117 111 D HA -0.049 3.928 4.640 -1.105 0.000 0.198 111 D C 1.087 177.367 176.300 -0.034 0.000 0.982 111 D CA 0.835 54.800 54.000 -0.057 0.000 0.828 111 D CB 0.238 41.015 40.800 -0.038 0.000 0.967 111 D HN 0.627 nan 8.370 nan 0.000 0.464 112 A N 0.531 123.340 122.820 -0.018 0.000 2.475 112 A HA 0.039 3.696 4.320 -1.105 0.000 0.239 112 A C 0.261 177.877 177.584 0.054 0.000 1.087 112 A CA -0.061 51.989 52.037 0.021 0.000 0.779 112 A CB -0.027 18.997 19.000 0.039 0.000 1.036 112 A HN 0.266 nan 8.150 nan 0.000 0.506 113 E N -0.595 119.653 120.200 0.081 0.000 2.413 113 E HA 0.218 3.905 4.350 -1.105 0.000 0.263 113 E C -1.053 175.697 176.600 0.251 0.000 1.015 113 E CA 0.640 57.118 56.400 0.130 0.000 0.916 113 E CB 0.505 30.262 29.700 0.095 0.000 0.947 113 E HN 0.467 nan 8.360 nan 0.000 0.440 114 F N 4.146 124.146 119.950 0.083 0.000 2.445 114 F HA 0.302 4.167 4.527 -1.103 0.000 0.348 114 F C -0.991 175.022 175.800 0.356 0.000 1.125 114 F CA -1.129 56.974 58.000 0.170 0.000 0.983 114 F CB 0.637 39.661 39.000 0.041 0.000 1.198 114 F HN 0.237 nan 8.300 nan 0.000 0.436 115 I N 7.786 128.404 120.570 0.081 0.000 2.362 115 I HA 0.323 3.830 4.170 -1.105 0.000 0.289 115 I C -2.370 173.421 176.117 -0.544 0.000 0.994 115 I CA -3.064 58.186 61.300 -0.083 0.000 1.158 115 I CB 1.225 39.167 38.000 -0.098 0.000 1.315 115 I HN 0.337 nan 8.210 nan 0.000 0.451 116 P HA 0.188 nan 4.420 nan 0.000 0.271 116 P C -0.203 176.702 177.300 -0.659 0.000 1.220 116 P CA 0.146 62.556 63.100 -1.149 0.000 0.768 116 P CB 0.621 31.953 31.700 -0.614 0.000 0.848 117 T N -0.422 113.732 114.554 -0.666 0.000 2.906 117 T HA 0.724 4.411 4.350 -1.105 0.000 0.295 117 T C -0.636 173.904 174.700 -0.267 0.000 1.075 117 T CA -0.692 61.196 62.100 -0.353 0.000 1.005 117 T CB 1.193 69.900 68.868 -0.268 0.000 1.136 117 T HN 0.211 nan 8.240 nan 0.000 0.498 118 S N -0.650 114.955 115.700 -0.159 0.000 2.541 118 S HA 0.720 4.527 4.470 -1.105 0.000 0.271 118 S C 0.879 175.441 174.600 -0.063 0.000 1.133 118 S CA -0.116 58.021 58.200 -0.104 0.000 0.876 118 S CB 1.328 64.472 63.200 -0.093 0.000 1.105 118 S HN 2.074 nan 8.310 nan 0.000 0.470 119 G N 0.932 109.707 108.800 -0.042 0.000 2.184 119 G HA2 -0.237 3.059 3.960 -1.105 0.000 0.264 119 G HA3 -0.237 3.059 3.960 -1.105 0.000 0.264 119 G C 0.656 175.549 174.900 -0.012 0.000 0.975 119 G CA 0.525 45.609 45.100 -0.026 0.000 0.642 119 G HN 0.567 nan 8.290 nan 0.000 0.536 120 L N -0.271 120.952 121.223 -0.000 0.000 1.988 120 L HA -0.063 3.614 4.340 -1.105 0.000 0.207 120 L C 2.941 179.838 176.870 0.045 0.000 1.071 120 L CA 1.890 56.752 54.840 0.036 0.000 0.744 120 L CB -1.000 41.102 42.059 0.071 0.000 0.893 120 L HN 0.230 nan 8.230 nan 0.000 0.433 121 V N -0.061 119.880 119.914 0.046 0.000 2.427 121 V HA -0.227 3.230 4.120 -1.105 0.000 0.248 121 V C 2.355 178.408 176.094 -0.069 0.000 1.051 121 V CA 1.468 63.789 62.300 0.035 0.000 1.048 121 V CB -0.552 31.317 31.823 0.076 0.000 0.666 121 V HN 0.388 nan 8.190 nan 0.000 0.456 122 E N 0.338 120.503 120.200 -0.059 0.000 2.118 122 E HA -0.247 3.440 4.350 -1.105 0.000 0.195 122 E C 2.174 178.728 176.600 -0.076 0.000 0.992 122 E CA 1.324 57.674 56.400 -0.084 0.000 0.804 122 E CB -0.349 29.322 29.700 -0.048 0.000 0.741 122 E HN 0.567 nan 8.360 nan 0.000 0.458 123 K N 0.098 120.475 120.400 -0.038 0.000 2.147 123 K HA -0.143 3.514 4.320 -1.105 0.000 0.205 123 K C 1.548 178.137 176.600 -0.018 0.000 1.049 123 K CA 0.784 57.059 56.287 -0.020 0.000 0.936 123 K CB 0.036 32.536 32.500 0.001 0.000 0.722 123 K HN 0.025 nan 8.250 nan 0.000 0.446 124 L N 0.968 122.178 121.223 -0.022 0.000 2.044 124 L HA -0.050 3.627 4.340 -1.105 0.000 0.205 124 L C 2.231 179.056 176.870 -0.074 0.000 1.075 124 L CA 1.548 56.404 54.840 0.026 0.000 0.747 124 L CB -0.441 41.727 42.059 0.182 0.000 0.903 124 L HN 0.063 nan 8.230 nan 0.000 0.435 125 R N -0.877 119.418 120.500 -0.341 0.000 2.189 125 R HA -0.127 3.550 4.340 -1.105 0.000 0.223 125 R C 2.085 178.320 176.300 -0.109 0.000 1.092 125 R CA 0.583 56.443 56.100 -0.400 0.000 0.989 125 R CB -0.504 29.513 30.300 -0.471 0.000 0.876 125 R HN 0.179 nan 8.270 nan 0.000 0.457 126 L N 0.862 122.042 121.223 -0.072 0.000 2.042 126 L HA -0.088 3.589 4.340 -1.105 0.000 0.210 126 L C 0.531 177.405 176.870 0.006 0.000 1.076 126 L CA 1.689 56.513 54.840 -0.026 0.000 0.749 126 L CB 0.081 42.127 42.059 -0.022 0.000 0.893 126 L HN 0.002 nan 8.230 nan 0.000 0.432 127 I N 1.040 121.625 120.570 0.026 0.000 2.330 127 I HA 0.219 3.726 4.170 -1.105 0.000 0.289 127 I C 0.056 176.218 176.117 0.075 0.000 1.001 127 I CA -0.727 60.597 61.300 0.041 0.000 1.193 127 I CB 0.910 38.933 38.000 0.038 0.000 1.345 127 I HN -0.018 nan 8.210 nan 0.000 0.461 128 K N 4.117 124.558 120.400 0.067 0.000 2.218 128 K HA 0.296 3.953 4.320 -1.105 0.000 0.276 128 K C 0.571 177.206 176.600 0.059 0.000 1.022 128 K CA -0.243 56.094 56.287 0.084 0.000 0.946 128 K CB 0.690 33.224 32.500 0.058 0.000 1.000 128 K HN 0.738 nan 8.250 nan 0.000 0.468 129 T N -0.998 113.594 114.554 0.063 0.000 2.813 129 T HA 0.081 3.768 4.350 -1.105 0.000 0.297 129 T C 0.646 175.342 174.700 -0.006 0.000 1.036 129 T CA -0.619 61.498 62.100 0.029 0.000 1.044 129 T CB 0.563 69.448 68.868 0.028 0.000 0.993 129 T HN 0.418 nan 8.240 nan 0.000 0.535 130 D N 0.465 120.859 120.400 -0.010 0.000 2.190 130 D HA -0.123 3.854 4.640 -1.105 0.000 0.200 130 D C 2.134 178.410 176.300 -0.039 0.000 0.992 130 D CA 1.582 55.569 54.000 -0.021 0.000 0.854 130 D CB -0.432 40.359 40.800 -0.015 0.000 0.936 130 D HN 0.622 nan 8.370 nan 0.000 0.462 131 S N -0.099 115.572 115.700 -0.047 0.000 2.395 131 S HA -0.103 3.704 4.470 -1.105 0.000 0.225 131 S C 1.722 176.237 174.600 -0.142 0.000 1.027 131 S CA 0.730 58.886 58.200 -0.072 0.000 0.965 131 S CB 0.057 63.221 63.200 -0.060 0.000 0.812 131 S HN 0.201 nan 8.310 nan 0.000 0.482 132 E N 0.613 120.708 120.200 -0.174 0.000 2.072 132 E HA -0.075 3.612 4.350 -1.105 0.000 0.191 132 E C 1.980 178.422 176.600 -0.262 0.000 0.985 132 E CA 1.387 57.569 56.400 -0.365 0.000 0.801 132 E CB -0.257 29.292 29.700 -0.251 0.000 0.750 132 E HN 0.562 nan 8.360 nan 0.000 0.452 133 I N 1.385 121.884 120.570 -0.120 0.000 2.286 133 I HA -0.290 3.217 4.170 -1.105 0.000 0.248 133 I C 2.600 178.679 176.117 -0.063 0.000 1.115 133 I CA 1.114 62.374 61.300 -0.067 0.000 1.392 133 I CB -0.200 37.779 38.000 -0.035 0.000 1.065 133 I HN 0.035 nan 8.210 nan 0.000 0.418 134 K N 1.540 121.900 120.400 -0.067 0.000 2.026 134 K HA -0.179 3.478 4.320 -1.105 0.000 0.208 134 K C 2.151 178.736 176.600 -0.024 0.000 1.048 134 K CA 1.599 57.862 56.287 -0.040 0.000 0.929 134 K CB -0.090 32.390 32.500 -0.033 0.000 0.713 134 K HN 0.240 nan 8.250 nan 0.000 0.439 135 I N 1.177 121.705 120.570 -0.069 0.000 2.252 135 I HA -0.284 3.223 4.170 -1.105 0.000 0.245 135 I C 2.194 178.344 176.117 0.054 0.000 1.102 135 I CA 0.950 62.253 61.300 0.005 0.000 1.385 135 I CB -0.131 37.780 38.000 -0.150 0.000 1.064 135 I HN 0.177 nan 8.210 nan 0.000 0.414 136 L N 0.400 121.605 121.223 -0.029 0.000 2.046 136 L HA -0.228 3.448 4.340 -1.105 0.000 0.208 136 L C 2.517 179.406 176.870 0.031 0.000 1.077 136 L CA 1.494 56.359 54.840 0.042 0.000 0.747 136 L CB -0.530 41.547 42.059 0.029 0.000 0.896 136 L HN 0.150 nan 8.230 nan 0.000 0.432 137 K N -0.026 120.375 120.400 0.002 0.000 2.063 137 K HA -0.217 3.440 4.320 -1.105 0.000 0.208 137 K C 1.995 178.578 176.600 -0.029 0.000 1.048 137 K CA 1.637 57.918 56.287 -0.010 0.000 0.928 137 K CB -0.112 32.378 32.500 -0.016 0.000 0.713 137 K HN 0.392 nan 8.250 nan 0.000 0.442 138 E N 0.172 120.350 120.200 -0.036 0.000 2.107 138 E HA -0.123 3.564 4.350 -1.105 0.000 0.191 138 E C 2.043 178.481 176.600 -0.270 0.000 0.982 138 E CA 0.784 57.087 56.400 -0.162 0.000 0.809 138 E CB -0.034 29.566 29.700 -0.166 0.000 0.756 138 E HN 0.326 nan 8.360 nan 0.000 0.459 139 A N 1.630 124.392 122.820 -0.097 0.000 1.902 139 A HA -0.111 3.546 4.320 -1.105 0.000 0.217 139 A C 2.399 179.982 177.584 -0.001 0.000 1.181 139 A CA 1.621 53.651 52.037 -0.013 0.000 0.623 139 A CB -0.579 18.525 19.000 0.173 0.000 0.818 139 A HN 0.285 nan 8.150 nan 0.000 0.443 140 A N -1.033 121.788 122.820 0.002 0.000 1.902 140 A HA -0.222 3.435 4.320 -1.105 0.000 0.217 140 A C 2.217 179.798 177.584 -0.005 0.000 1.181 140 A CA 1.739 53.774 52.037 -0.002 0.000 0.623 140 A CB -0.553 18.441 19.000 -0.010 0.000 0.818 140 A HN 0.599 nan 8.150 nan 0.000 0.443 141 Q N -0.347 119.435 119.800 -0.029 0.000 2.119 141 Q HA -0.132 3.545 4.340 -1.105 0.000 0.201 141 Q C 2.028 178.031 176.000 0.005 0.000 0.972 141 Q CA 1.561 57.354 55.803 -0.017 0.000 0.847 141 Q CB -0.210 28.501 28.738 -0.045 0.000 0.903 141 Q HN 0.731 nan 8.270 nan 0.000 0.433 142 I N 0.697 121.241 120.570 -0.044 0.000 2.286 142 I HA -0.277 3.230 4.170 -1.105 0.000 0.248 142 I C 2.440 178.641 176.117 0.140 0.000 1.115 142 I CA 1.121 62.418 61.300 -0.005 0.000 1.392 142 I CB -0.374 37.563 38.000 -0.105 0.000 1.065 142 I HN 0.177 nan 8.210 nan 0.000 0.418 143 A N 0.284 123.196 122.820 0.153 0.000 1.898 143 A HA -0.210 3.446 4.320 -1.105 0.000 0.216 143 A C 2.008 179.791 177.584 0.331 0.000 1.181 143 A CA 1.780 53.993 52.037 0.293 0.000 0.620 143 A CB -0.543 18.511 19.000 0.090 0.000 0.819 143 A HN 0.321 nan 8.150 nan 0.000 0.442 144 D N 0.307 120.816 120.400 0.181 0.000 2.116 144 D HA -0.145 3.832 4.640 -1.105 0.000 0.193 144 D C 2.275 178.731 176.300 0.261 0.000 0.998 144 D CA 1.698 55.815 54.000 0.195 0.000 0.836 144 D CB -0.468 40.394 40.800 0.103 0.000 0.951 144 D HN 0.410 nan 8.370 nan 0.000 0.449 145 A N 1.140 124.093 122.820 0.222 0.000 1.908 145 A HA -0.126 3.531 4.320 -1.105 0.000 0.218 145 A C 2.341 180.055 177.584 0.217 0.000 1.181 145 A CA 2.576 54.762 52.037 0.248 0.000 0.627 145 A CB -0.729 18.454 19.000 0.306 0.000 0.818 145 A HN 0.265 nan 8.150 nan 0.000 0.445 146 A N -1.551 121.454 122.820 0.308 0.000 1.969 146 A HA 0.015 3.672 4.320 -1.105 0.000 0.218 146 A C 1.997 179.654 177.584 0.121 0.000 1.169 146 A CA 1.477 53.610 52.037 0.160 0.000 0.635 146 A CB -0.669 18.454 19.000 0.205 0.000 0.810 146 A HN 0.640 nan 8.150 nan 0.000 0.445 147 F N 0.926 121.012 119.950 0.227 0.000 2.095 147 F HA -0.186 3.679 4.527 -1.104 0.000 0.298 147 F C 2.196 178.027 175.800 0.053 0.000 1.104 147 F CA 2.198 60.323 58.000 0.207 0.000 1.232 147 F CB -0.290 38.866 39.000 0.261 0.000 0.987 147 F HN 0.449 nan 8.300 nan 0.000 0.475 148 E N -1.293 118.917 120.200 0.017 0.000 2.077 148 E HA -0.324 3.362 4.350 -1.105 0.000 0.193 148 E C 2.238 178.701 176.600 -0.229 0.000 0.989 148 E CA 1.396 57.722 56.400 -0.124 0.000 0.800 148 E CB -0.429 29.280 29.700 0.014 0.000 0.746 148 E HN 0.647 nan 8.360 nan 0.000 0.452 149 H N 0.042 118.868 119.070 -0.408 0.000 2.319 149 H HA -0.132 3.760 4.556 -1.106 0.000 0.299 149 H C 1.923 177.039 175.328 -0.353 0.000 1.092 149 H CA 1.888 57.609 56.048 -0.545 0.000 1.302 149 H CB -0.148 28.887 29.762 -1.211 0.000 1.373 149 H HN 0.209 nan 8.280 nan 0.000 0.497 150 I N 0.209 120.578 120.570 -0.335 0.000 2.614 150 I HA -0.165 3.342 4.170 -1.105 0.000 0.258 150 I C 1.831 177.794 176.117 -0.256 0.000 1.189 150 I CA 0.759 61.899 61.300 -0.267 0.000 1.462 150 I CB -0.312 37.574 38.000 -0.189 0.000 1.092 150 I HN 0.352 nan 8.210 nan 0.000 0.442 151 L N -0.720 120.269 121.223 -0.389 0.000 2.187 151 L HA -0.207 3.470 4.340 -1.105 0.000 0.213 151 L C 2.110 178.853 176.870 -0.212 0.000 1.100 151 L CA 1.174 55.816 54.840 -0.332 0.000 0.765 151 L CB -0.612 41.217 42.059 -0.383 0.000 0.904 151 L HN 0.136 nan 8.230 nan 0.000 0.437 152 S N -1.332 114.233 115.700 -0.224 0.000 2.558 152 S HA 0.023 3.830 4.470 -1.105 0.000 0.217 152 S C 1.369 175.885 174.600 -0.140 0.000 0.975 152 S CA 0.114 58.208 58.200 -0.176 0.000 0.912 152 S CB 0.046 63.135 63.200 -0.186 0.000 0.776 152 S HN 0.360 nan 8.310 nan 0.000 0.526 153 F N 1.680 121.471 119.950 -0.266 0.000 2.437 153 F HA 0.434 4.298 4.527 -1.105 0.000 0.288 153 F C 0.362 176.081 175.800 -0.135 0.000 1.085 153 F CA -0.116 57.759 58.000 -0.208 0.000 1.430 153 F CB 0.224 39.087 39.000 -0.229 0.000 1.120 153 F HN -0.059 nan 8.300 nan 0.000 0.556 154 I N 3.701 124.247 120.570 -0.041 0.000 2.533 154 I HA 0.174 3.681 4.170 -1.105 0.000 0.284 154 I C -0.166 175.871 176.117 -0.133 0.000 1.109 154 I CA 0.292 61.560 61.300 -0.052 0.000 1.412 154 I CB 0.269 38.282 38.000 0.022 0.000 1.396 154 I HN 0.223 nan 8.210 nan 0.000 0.543 155 R N 5.297 125.703 120.500 -0.156 0.000 2.733 155 R HA 0.580 4.257 4.340 -1.105 0.000 0.272 155 R C -3.207 173.036 176.300 -0.095 0.000 1.029 155 R CA -2.005 54.017 56.100 -0.130 0.000 0.888 155 R CB 0.628 30.825 30.300 -0.172 0.000 1.251 155 R HN 0.073 nan 8.270 nan 0.000 0.464 156 P HA 0.087 nan 4.420 nan 0.000 0.265 156 P C 0.449 177.715 177.300 -0.057 0.000 1.193 156 P CA 1.708 64.782 63.100 -0.044 0.000 0.765 156 P CB 0.779 32.458 31.700 -0.034 0.000 0.823 157 G N 1.167 109.945 108.800 -0.038 0.000 2.195 157 G HA2 -0.206 3.091 3.960 -1.105 0.000 0.246 157 G HA3 -0.206 3.091 3.960 -1.105 0.000 0.246 157 G C 0.169 175.043 174.900 -0.042 0.000 0.984 157 G CA 0.105 45.182 45.100 -0.038 0.000 0.633 157 G HN 0.693 nan 8.290 nan 0.000 0.525 158 V N 0.457 120.336 119.914 -0.059 0.000 2.732 158 V HA 0.835 4.291 4.120 -1.105 0.000 0.297 158 V C 0.736 176.849 176.094 0.032 0.000 1.060 158 V CA 0.111 62.392 62.300 -0.032 0.000 1.038 158 V CB 1.486 33.257 31.823 -0.087 0.000 1.003 158 V HN 1.479 nan 8.190 nan 0.000 0.481 159 S N 2.063 117.801 115.700 0.065 0.000 2.632 159 S HA 0.365 4.172 4.470 -1.105 0.000 0.271 159 S C 0.681 175.337 174.600 0.095 0.000 1.260 159 S CA -0.012 58.229 58.200 0.068 0.000 1.010 159 S CB 1.183 64.417 63.200 0.057 0.000 0.965 159 S HN 0.836 nan 8.310 nan 0.000 0.534 160 E N 0.751 120.998 120.200 0.078 0.000 2.058 160 E HA -0.127 3.560 4.350 -1.105 0.000 0.194 160 E C 1.717 178.360 176.600 0.071 0.000 0.997 160 E CA 1.474 57.923 56.400 0.082 0.000 0.801 160 E CB -0.392 29.352 29.700 0.074 0.000 0.746 160 E HN 0.690 nan 8.360 nan 0.000 0.450 161 I N 1.255 121.859 120.570 0.057 0.000 2.264 161 I HA -0.282 3.225 4.170 -1.105 0.000 0.248 161 I C 2.237 178.378 176.117 0.040 0.000 1.111 161 I CA 1.238 62.562 61.300 0.041 0.000 1.382 161 I CB -0.225 37.795 38.000 0.033 0.000 1.060 161 I HN 0.138 nan 8.210 nan 0.000 0.418 162 E N 0.108 120.356 120.200 0.081 0.000 2.110 162 E HA -0.187 3.500 4.350 -1.105 0.000 0.193 162 E C 2.293 178.926 176.600 0.056 0.000 0.988 162 E CA 1.331 57.805 56.400 0.123 0.000 0.804 162 E CB 0.022 29.867 29.700 0.242 0.000 0.745 162 E HN 0.316 nan 8.360 nan 0.000 0.458 163 V N 0.532 120.513 119.914 0.111 0.000 2.307 163 V HA -0.252 3.204 4.120 -1.105 0.000 0.245 163 V C 2.381 178.395 176.094 -0.134 0.000 1.045 163 V CA 1.837 64.134 62.300 -0.006 0.000 1.024 163 V CB -0.499 31.398 31.823 0.124 0.000 0.651 163 V HN 0.256 nan 8.190 nan 0.000 0.449 164 S N 0.573 116.238 115.700 -0.059 0.000 2.359 164 S HA -0.245 3.562 4.470 -1.105 0.000 0.224 164 S C 1.942 176.488 174.600 -0.090 0.000 1.035 164 S CA 2.066 60.224 58.200 -0.070 0.000 1.018 164 S CB -0.473 62.717 63.200 -0.017 0.000 0.876 164 S HN 0.659 nan 8.310 nan 0.000 0.448 165 N N 1.142 119.797 118.700 -0.076 0.000 2.120 165 N HA -0.094 3.983 4.740 -1.105 0.000 0.188 165 N C 1.756 177.217 175.510 -0.082 0.000 1.024 165 N CA 1.443 54.455 53.050 -0.063 0.000 0.852 165 N CB -0.703 37.756 38.487 -0.047 0.000 1.003 165 N HN 0.543 nan 8.380 nan 0.000 0.424 166 E N 0.963 121.024 120.200 -0.232 0.000 2.106 166 E HA -0.008 3.679 4.350 -1.105 0.000 0.192 166 E C 2.000 178.577 176.600 -0.039 0.000 0.984 166 E CA 0.657 56.923 56.400 -0.224 0.000 0.806 166 E CB -0.281 28.913 29.700 -0.843 0.000 0.750 166 E HN 0.293 nan 8.360 nan 0.000 0.458 167 L N 0.329 121.450 121.223 -0.171 0.000 2.042 167 L HA -0.186 3.491 4.340 -1.105 0.000 0.210 167 L C 2.563 179.385 176.870 -0.081 0.000 1.076 167 L CA 1.669 56.385 54.840 -0.207 0.000 0.749 167 L CB -0.486 41.281 42.059 -0.486 0.000 0.893 167 L HN 0.178 nan 8.230 nan 0.000 0.432 168 E N 0.270 120.444 120.200 -0.044 0.000 2.058 168 E HA -0.285 3.401 4.350 -1.105 0.000 0.194 168 E C 1.968 178.604 176.600 0.060 0.000 0.997 168 E CA 1.630 58.035 56.400 0.010 0.000 0.801 168 E CB -0.321 29.391 29.700 0.019 0.000 0.746 168 E HN 0.375 nan 8.360 nan 0.000 0.450 169 F N -0.269 119.650 119.950 -0.051 0.000 2.102 169 F HA -0.114 3.750 4.527 -1.106 0.000 0.298 169 F C 1.961 177.725 175.800 -0.060 0.000 1.105 169 F CA 1.516 59.488 58.000 -0.046 0.000 1.239 169 F CB -0.696 38.281 39.000 -0.039 0.000 0.991 169 F HN 0.147 nan 8.300 nan 0.000 0.474 170 F N 0.635 120.338 119.950 -0.413 0.000 2.134 170 F HA -0.188 3.675 4.527 -1.106 0.000 0.299 170 F C 2.311 177.871 175.800 -0.400 0.000 1.097 170 F CA 1.947 59.576 58.000 -0.618 0.000 1.264 170 F CB -0.383 38.282 39.000 -0.557 0.000 1.001 170 F HN -0.025 nan 8.300 nan 0.000 0.479 171 M N -0.371 119.166 119.600 -0.105 0.000 2.086 171 M HA -0.230 3.587 4.480 -1.105 0.000 0.261 171 M C 2.287 178.486 176.300 -0.168 0.000 1.067 171 M CA 1.808 57.061 55.300 -0.078 0.000 1.116 171 M CB -0.503 32.125 32.600 0.046 0.000 1.348 171 M HN 0.027 nan 8.290 nan 0.000 0.407 172 R N 0.219 120.624 120.500 -0.158 0.000 2.091 172 R HA -0.179 3.498 4.340 -1.105 0.000 0.238 172 R C 2.235 178.380 176.300 -0.257 0.000 1.136 172 R CA 1.503 57.519 56.100 -0.141 0.000 0.959 172 R CB -0.476 29.778 30.300 -0.077 0.000 0.856 172 R HN 0.342 nan 8.270 nan 0.000 0.437 173 K N 0.647 120.757 120.400 -0.484 0.000 2.152 173 K HA -0.161 3.495 4.320 -1.105 0.000 0.206 173 K C 1.257 177.564 176.600 -0.489 0.000 1.048 173 K CA 1.246 57.195 56.287 -0.564 0.000 0.933 173 K CB 0.237 32.180 32.500 -0.927 0.000 0.721 173 K HN 0.119 nan 8.250 nan 0.000 0.447 174 Q N -0.719 118.780 119.800 -0.503 0.000 2.322 174 Q HA 0.079 3.756 4.340 -1.105 0.000 0.203 174 Q C 0.927 176.816 176.000 -0.185 0.000 0.923 174 Q CA 0.877 56.469 55.803 -0.352 0.000 0.949 174 Q CB 1.050 29.595 28.738 -0.322 0.000 1.039 174 Q HN 0.626 nan 8.270 nan 0.000 0.496 175 G N 0.181 108.910 108.800 -0.118 0.000 2.195 175 G HA2 -0.243 3.054 3.960 -1.105 0.000 0.224 175 G HA3 -0.243 3.054 3.960 -1.105 0.000 0.224 175 G C 0.406 175.400 174.900 0.156 0.000 0.990 175 G CA -0.089 45.030 45.100 0.032 0.000 0.639 175 G HN 0.596 nan 8.290 nan 0.000 0.514 176 A N 0.277 123.153 122.820 0.092 0.000 2.483 176 A HA 0.609 4.266 4.320 -1.105 0.000 0.238 176 A C 1.616 179.261 177.584 0.102 0.000 1.070 176 A CA 1.564 53.699 52.037 0.163 0.000 0.770 176 A CB 0.246 19.316 19.000 0.117 0.000 1.008 176 A HN 0.720 nan 8.150 nan 0.000 0.497 177 T N 0.818 115.435 114.554 0.104 0.000 2.857 177 T HA 0.114 3.801 4.350 -1.105 0.000 0.266 177 T C 0.840 175.622 174.700 0.137 0.000 1.048 177 T CA 1.543 63.700 62.100 0.095 0.000 1.139 177 T CB -0.395 68.535 68.868 0.104 0.000 0.874 177 T HN 1.411 nan 8.240 nan 0.000 0.455 178 S N -0.080 115.732 115.700 0.187 0.000 2.656 178 S HA 0.443 4.250 4.470 -1.105 0.000 0.265 178 S C -0.610 174.080 174.600 0.151 0.000 1.132 178 S CA -0.810 57.477 58.200 0.146 0.000 0.819 178 S CB 0.899 64.190 63.200 0.151 0.000 1.119 178 S HN 0.340 nan 8.310 nan 0.000 0.476 179 S N 0.915 116.661 115.700 0.078 0.000 2.589 179 S HA 0.392 4.199 4.470 -1.105 0.000 0.265 179 S C 1.146 175.777 174.600 0.052 0.000 1.342 179 S CA 0.028 58.248 58.200 0.034 0.000 1.005 179 S CB 0.512 63.667 63.200 -0.075 0.000 0.909 179 S HN 1.699 nan 8.310 nan 0.000 0.555 180 S N -0.371 115.350 115.700 0.034 0.000 2.575 180 S HA 0.358 4.165 4.470 -1.105 0.000 0.215 180 S C 0.077 174.812 174.600 0.225 0.000 0.966 180 S CA -0.489 57.801 58.200 0.149 0.000 0.911 180 S CB -1.039 62.355 63.200 0.323 0.000 0.780 180 S HN 1.026 nan 8.310 nan 0.000 0.514 181 F N -1.837 118.143 119.950 0.049 0.000 2.944 181 F HA 0.515 4.381 4.527 -1.101 0.000 0.324 181 F C -2.033 173.801 175.800 0.056 0.000 1.151 181 F CA -1.561 56.457 58.000 0.031 0.000 0.883 181 F CB -0.098 38.923 39.000 0.036 0.000 1.341 181 F HN -0.307 nan 8.300 nan 0.000 0.456 182 D N 2.575 123.119 120.400 0.239 0.000 2.382 182 D HA 0.281 4.257 4.640 -1.105 0.000 0.259 182 D C 0.366 176.741 176.300 0.126 0.000 1.224 182 D CA 0.508 54.580 54.000 0.120 0.000 0.894 182 D CB 0.745 41.624 40.800 0.133 0.000 1.127 182 D HN 0.522 nan 8.370 nan 0.000 0.487 183 I N 2.887 123.443 120.570 -0.024 0.000 2.648 183 I HA -0.008 3.499 4.170 -1.105 0.000 0.284 183 I C 0.788 176.981 176.117 0.127 0.000 1.153 183 I CA -0.043 61.253 61.300 -0.005 0.000 1.426 183 I CB 0.515 38.494 38.000 -0.034 0.000 1.381 183 I HN 0.135 nan 8.210 nan 0.000 0.571 184 I N 6.928 127.632 120.570 0.224 0.000 2.315 184 I HA 0.229 3.736 4.170 -1.105 0.000 0.291 184 I C -0.530 175.701 176.117 0.190 0.000 1.006 184 I CA -0.353 61.069 61.300 0.204 0.000 1.265 184 I CB 1.211 39.360 38.000 0.249 0.000 1.387 184 I HN 0.186 nan 8.210 nan 0.000 0.475 185 V N 6.401 126.401 119.914 0.143 0.000 2.380 185 V HA 0.594 4.051 4.120 -1.105 0.000 0.286 185 V C -0.069 176.104 176.094 0.133 0.000 1.015 185 V CA -0.491 61.895 62.300 0.143 0.000 0.834 185 V CB 1.408 33.297 31.823 0.110 0.000 1.009 185 V HN 0.796 nan 8.190 nan 0.000 0.428 186 A N 3.828 126.741 122.820 0.156 0.000 2.310 186 A HA 0.839 4.496 4.320 -1.105 0.000 0.304 186 A C 0.076 177.758 177.584 0.164 0.000 1.231 186 A CA -0.379 51.749 52.037 0.152 0.000 0.799 186 A CB 1.154 20.256 19.000 0.171 0.000 1.162 186 A HN 0.923 nan 8.150 nan 0.000 0.486 187 S N 2.072 117.856 115.700 0.139 0.000 2.532 187 S HA 0.863 4.670 4.470 -1.105 0.000 0.301 187 S C 0.721 175.396 174.600 0.125 0.000 1.083 187 S CA 0.169 58.452 58.200 0.140 0.000 1.025 187 S CB 1.316 64.583 63.200 0.112 0.000 1.056 187 S HN 2.586 nan 8.310 nan 0.000 0.494 188 G N 1.962 110.841 108.800 0.131 0.000 2.556 188 G HA2 -0.298 2.999 3.960 -1.105 0.000 0.283 188 G HA3 -0.298 2.999 3.960 -1.105 0.000 0.283 188 G C 0.592 175.540 174.900 0.081 0.000 1.177 188 G CA 0.318 45.470 45.100 0.087 0.000 0.978 188 G HN 1.022 nan 8.290 nan 0.000 0.554 189 L N 0.837 122.097 121.223 0.062 0.000 2.079 189 L HA -0.064 3.612 4.340 -1.105 0.000 0.210 189 L C 3.119 180.046 176.870 0.096 0.000 1.081 189 L CA 2.080 56.960 54.840 0.065 0.000 0.752 189 L CB -0.367 41.724 42.059 0.053 0.000 0.896 189 L HN 0.514 nan 8.230 nan 0.000 0.433 190 R N -0.303 120.258 120.500 0.101 0.000 2.285 190 R HA -0.091 3.586 4.340 -1.105 0.000 0.213 190 R C 2.305 178.701 176.300 0.160 0.000 1.068 190 R CA 1.167 57.338 56.100 0.118 0.000 1.004 190 R CB -0.475 29.885 30.300 0.101 0.000 0.873 190 R HN 0.475 nan 8.270 nan 0.000 0.467 191 S N 0.349 116.156 115.700 0.178 0.000 2.537 191 S HA -0.032 3.775 4.470 -1.105 0.000 0.240 191 S C 1.794 176.573 174.600 0.300 0.000 0.981 191 S CA 0.820 59.165 58.200 0.241 0.000 0.948 191 S CB 0.146 63.508 63.200 0.269 0.000 0.759 191 S HN 0.344 nan 8.310 nan 0.000 0.531 192 A N 0.648 123.617 122.820 0.248 0.000 2.251 192 A HA 0.500 4.156 4.320 -1.105 0.000 0.209 192 A C 0.653 178.391 177.584 0.255 0.000 1.187 192 A CA -0.216 51.996 52.037 0.292 0.000 0.823 192 A CB -0.219 18.893 19.000 0.186 0.000 0.846 192 A HN 0.560 nan 8.150 nan 0.000 0.486 193 L N 0.602 121.950 121.223 0.207 0.000 2.259 193 L HA 0.284 3.961 4.340 -1.105 0.000 0.288 193 L C -1.703 175.233 176.870 0.109 0.000 1.051 193 L CA -1.910 53.032 54.840 0.170 0.000 0.824 193 L CB 1.430 43.620 42.059 0.218 0.000 1.206 193 L HN 0.032 nan 8.230 nan 0.000 0.429 194 P HA -0.169 nan 4.420 nan 0.000 0.220 194 P C 0.716 178.035 177.300 0.032 0.000 1.148 194 P CA 1.335 64.262 63.100 -0.288 0.000 0.803 194 P CB -0.054 31.317 31.700 -0.548 0.000 0.782 195 H N -1.924 117.105 119.070 -0.068 0.000 2.487 195 H HA 0.386 4.280 4.556 -1.103 0.000 0.290 195 H C 0.629 175.977 175.328 0.033 0.000 1.081 195 H CA -1.004 55.034 56.048 -0.016 0.000 1.116 195 H CB -1.100 28.645 29.762 -0.029 0.000 1.560 195 H HN -0.132 nan 8.280 nan 0.000 0.548 196 G N 1.951 110.811 108.800 0.100 0.000 2.852 196 G HA2 0.267 3.563 3.960 -1.105 0.000 0.280 196 G HA3 0.267 3.563 3.960 -1.105 0.000 0.280 196 G C -0.065 174.850 174.900 0.025 0.000 0.731 196 G CA -0.311 44.795 45.100 0.011 0.000 2.037 196 G HN 0.243 nan 8.290 nan 0.000 0.560 197 V N 1.804 121.702 119.914 -0.028 0.000 2.720 197 V HA 0.158 3.615 4.120 -1.105 0.000 0.307 197 V C 1.405 177.520 176.094 0.034 0.000 1.071 197 V CA 0.077 62.393 62.300 0.026 0.000 1.199 197 V CB 0.240 32.065 31.823 0.004 0.000 0.900 197 V HN 0.889 nan 8.190 nan 0.000 0.494 198 A N 5.173 128.028 122.820 0.057 0.000 2.591 198 A HA 0.344 4.001 4.320 -1.105 0.000 0.244 198 A C 0.805 178.412 177.584 0.037 0.000 1.031 198 A CA 0.813 52.882 52.037 0.054 0.000 0.767 198 A CB -0.261 18.769 19.000 0.050 0.000 0.942 198 A HN 1.261 nan 8.150 nan 0.000 0.514 199 S N 1.490 117.214 115.700 0.040 0.000 2.801 199 S HA 0.477 4.283 4.470 -1.105 0.000 0.312 199 S C 0.466 175.087 174.600 0.035 0.000 1.112 199 S CA -0.264 57.954 58.200 0.031 0.000 0.943 199 S CB 0.850 64.067 63.200 0.028 0.000 1.269 199 S HN 0.632 nan 8.310 nan 0.000 0.558 200 E N 0.203 120.421 120.200 0.030 0.000 2.511 200 E HA 0.055 3.742 4.350 -1.105 0.000 0.196 200 E C 0.274 176.894 176.600 0.033 0.000 1.066 200 E CA 0.009 56.427 56.400 0.030 0.000 0.871 200 E CB -0.001 29.713 29.700 0.024 0.000 0.863 200 E HN 0.442 nan 8.360 nan 0.000 0.520 201 K N 1.623 122.044 120.400 0.036 0.000 2.524 201 K HA -0.003 3.653 4.320 -1.105 0.000 0.279 201 K C -0.461 176.163 176.600 0.040 0.000 0.993 201 K CA -0.068 56.242 56.287 0.038 0.000 1.030 201 K CB 0.631 33.157 32.500 0.045 0.000 0.891 201 K HN -0.174 nan 8.250 nan 0.000 0.488 202 V N 6.405 126.339 119.914 0.033 0.000 2.498 202 V HA 0.161 3.618 4.120 -1.105 0.000 0.279 202 V C 0.607 176.720 176.094 0.032 0.000 1.048 202 V CA -0.521 61.796 62.300 0.029 0.000 0.967 202 V CB 1.041 32.874 31.823 0.017 0.000 0.988 202 V HN 0.662 nan 8.190 nan 0.000 0.473 203 I N 4.967 125.557 120.570 0.034 0.000 2.634 203 I HA 0.203 3.710 4.170 -1.105 0.000 0.284 203 I C 0.518 176.648 176.117 0.022 0.000 1.124 203 I CA 0.421 61.743 61.300 0.037 0.000 1.417 203 I CB 0.390 38.415 38.000 0.042 0.000 1.396 203 I HN 0.700 nan 8.210 nan 0.000 0.571 204 E N 3.161 123.379 120.200 0.029 0.000 2.392 204 E HA 0.365 4.051 4.350 -1.105 0.000 0.269 204 E C -1.003 175.611 176.600 0.023 0.000 0.924 204 E CA -0.960 55.451 56.400 0.018 0.000 0.784 204 E CB 1.520 31.231 29.700 0.019 0.000 1.292 204 E HN 0.415 nan 8.360 nan 0.000 0.447 205 T N 0.677 115.238 114.554 0.012 0.000 2.928 205 T HA 0.294 3.981 4.350 -1.105 0.000 0.305 205 T C 1.096 175.809 174.700 0.021 0.000 1.035 205 T CA 1.374 63.482 62.100 0.013 0.000 1.145 205 T CB 0.387 69.255 68.868 0.002 0.000 0.963 205 T HN 0.859 nan 8.240 nan 0.000 0.545 206 G N 2.955 111.774 108.800 0.032 0.000 2.195 206 G HA2 -0.195 3.102 3.960 -1.105 0.000 0.246 206 G HA3 -0.195 3.102 3.960 -1.105 0.000 0.246 206 G C -0.188 174.746 174.900 0.056 0.000 0.984 206 G CA -0.257 44.861 45.100 0.031 0.000 0.633 206 G HN 0.680 nan 8.290 nan 0.000 0.525 207 D N 0.401 120.856 120.400 0.091 0.000 2.304 207 D HA 0.550 4.527 4.640 -1.105 0.000 0.250 207 D C 0.395 176.874 176.300 0.298 0.000 1.107 207 D CA -0.249 53.836 54.000 0.141 0.000 0.885 207 D CB 0.410 41.282 40.800 0.119 0.000 1.192 207 D HN -0.037 nan 8.370 nan 0.000 0.436 208 F N 1.123 121.101 119.950 0.046 0.000 2.429 208 F HA 0.252 4.115 4.527 -1.107 0.000 0.348 208 F C 0.485 176.339 175.800 0.090 0.000 1.109 208 F CA -0.879 57.164 58.000 0.070 0.000 1.232 208 F CB 0.839 39.889 39.000 0.084 0.000 1.157 208 F HN -0.070 nan 8.300 nan 0.000 0.564 209 V N 2.930 122.973 119.914 0.215 0.000 2.443 209 V HA 0.275 3.732 4.120 -1.105 0.000 0.293 209 V C -0.182 176.014 176.094 0.170 0.000 1.021 209 V CA -0.803 61.604 62.300 0.178 0.000 0.848 209 V CB 1.636 33.543 31.823 0.140 0.000 0.998 209 V HN 0.721 nan 8.190 nan 0.000 0.424 210 T N 6.888 121.561 114.554 0.198 0.000 2.771 210 T HA 0.593 4.280 4.350 -1.105 0.000 0.291 210 T C -0.218 174.617 174.700 0.225 0.000 0.954 210 T CA -0.033 62.189 62.100 0.202 0.000 1.045 210 T CB 0.347 69.352 68.868 0.228 0.000 0.917 210 T HN 0.380 nan 8.240 nan 0.000 0.484 211 L N 4.171 125.550 121.223 0.260 0.000 2.295 211 L HA 0.476 4.153 4.340 -1.105 0.000 0.281 211 L C -0.272 176.829 176.870 0.384 0.000 1.018 211 L CA -0.757 54.303 54.840 0.367 0.000 0.841 211 L CB 1.146 43.497 42.059 0.486 0.000 1.218 211 L HN 0.505 nan 8.230 nan 0.000 0.424 212 D N 4.872 125.508 120.400 0.393 0.000 2.471 212 D HA 0.566 4.543 4.640 -1.105 0.000 0.245 212 D C -1.065 175.501 176.300 0.442 0.000 1.116 212 D CA -0.110 54.084 54.000 0.322 0.000 0.853 212 D CB 1.101 42.087 40.800 0.309 0.000 1.123 212 D HN 0.218 nan 8.370 nan 0.000 0.540 213 F N 0.930 121.006 119.950 0.210 0.000 2.773 213 F HA 0.859 4.724 4.527 -1.104 0.000 0.314 213 F C -0.528 175.268 175.800 -0.007 0.000 1.160 213 F CA -0.854 57.071 58.000 -0.124 0.000 0.920 213 F CB 1.152 40.092 39.000 -0.101 0.000 1.323 213 F HN 0.355 nan 8.300 nan 0.000 0.457 214 G N -0.314 108.482 108.800 -0.007 0.000 2.608 214 G HA2 0.756 4.053 3.960 -1.105 0.000 0.291 214 G HA3 0.756 4.053 3.960 -1.105 0.000 0.291 214 G C -2.293 172.712 174.900 0.174 0.000 1.425 214 G CA -0.530 44.639 45.100 0.116 0.000 0.787 214 G HN 1.225 nan 8.290 nan 0.000 0.484 215 A N -0.666 122.274 122.820 0.200 0.000 2.305 215 A HA 0.656 4.312 4.320 -1.105 0.000 0.322 215 A C -1.488 176.283 177.584 0.312 0.000 1.187 215 A CA -0.561 51.608 52.037 0.220 0.000 0.825 215 A CB 1.163 20.263 19.000 0.166 0.000 1.164 215 A HN 1.118 nan 8.150 nan 0.000 0.498 216 Y N 2.441 122.835 120.300 0.158 0.000 2.504 216 Y HA 0.485 4.371 4.550 -1.106 0.000 0.339 216 Y C -1.305 174.723 175.900 0.214 0.000 0.974 216 Y CA -0.986 57.214 58.100 0.167 0.000 1.232 216 Y CB 0.373 38.904 38.460 0.118 0.000 1.108 216 Y HN 0.569 nan 8.280 nan 0.000 0.509 217 Y N 5.746 125.987 120.300 -0.098 0.000 2.338 217 Y HA 0.326 4.213 4.550 -1.106 0.000 0.333 217 Y C 0.127 175.945 175.900 -0.137 0.000 0.968 217 Y CA -1.396 56.637 58.100 -0.110 0.000 1.123 217 Y CB 0.866 39.323 38.460 -0.006 0.000 1.165 217 Y HN 0.651 nan 8.280 nan 0.000 0.452 218 K N 4.910 124.908 120.400 -0.670 0.000 3.177 218 K HA -0.266 3.390 4.320 -1.105 0.000 0.266 218 K C 0.901 177.387 176.600 -0.190 0.000 0.937 218 K CA 1.069 57.066 56.287 -0.482 0.000 0.702 218 K CB -1.631 30.533 32.500 -0.561 0.000 1.365 218 K HN 1.273 nan 8.250 nan 0.000 0.466 219 G N -1.546 107.001 108.800 -0.422 0.000 2.179 219 G HA2 -0.345 2.951 3.960 -1.105 0.000 0.260 219 G HA3 -0.345 2.951 3.960 -1.105 0.000 0.260 219 G C -0.239 174.520 174.900 -0.236 0.000 0.977 219 G CA 0.610 45.508 45.100 -0.336 0.000 0.641 219 G HN 0.361 nan 8.290 nan 0.000 0.533 220 Y N -0.709 119.556 120.300 -0.059 0.000 2.562 220 Y HA 0.687 4.574 4.550 -1.106 0.000 0.343 220 Y C 0.514 176.569 175.900 0.258 0.000 1.025 220 Y CA -1.106 57.081 58.100 0.144 0.000 1.082 220 Y CB 1.879 40.403 38.460 0.105 0.000 1.264 220 Y HN 0.215 nan 8.280 nan 0.000 0.478 221 C N 1.946 121.479 119.300 0.388 0.000 2.369 221 C HA 0.656 4.453 4.460 -1.105 0.000 0.322 221 C C 0.054 175.200 174.990 0.260 0.000 1.258 221 C CA -1.054 58.171 59.018 0.345 0.000 1.487 221 C CB -0.015 27.897 27.740 0.286 0.000 2.165 221 C HN 0.863 nan 8.230 nan 0.000 0.483 222 S N 1.357 117.196 115.700 0.232 0.000 2.693 222 S HA 0.769 4.576 4.470 -1.105 0.000 0.276 222 S C -1.139 173.567 174.600 0.177 0.000 1.192 222 S CA -0.296 57.996 58.200 0.154 0.000 0.994 222 S CB 1.493 64.754 63.200 0.101 0.000 1.012 222 S HN 0.752 nan 8.310 nan 0.000 0.550 223 D N 0.042 120.499 120.400 0.095 0.000 2.452 223 D HA 0.391 4.368 4.640 -1.105 0.000 0.226 223 D C -1.595 174.680 176.300 -0.042 0.000 1.366 223 D CA -0.263 53.811 54.000 0.124 0.000 0.986 223 D CB 1.007 41.887 40.800 0.133 0.000 1.420 223 D HN 0.698 nan 8.370 nan 0.000 0.583 224 I N 1.939 122.399 120.570 -0.182 0.000 2.646 224 I HA 0.600 4.107 4.170 -1.105 0.000 0.299 224 I C -1.000 174.943 176.117 -0.291 0.000 1.036 224 I CA -0.273 60.848 61.300 -0.298 0.000 1.074 224 I CB 2.044 39.778 38.000 -0.444 0.000 1.258 224 I HN 0.218 nan 8.210 nan 0.000 0.430 225 T N 6.091 120.529 114.554 -0.194 0.000 2.879 225 T HA 0.590 4.277 4.350 -1.105 0.000 0.290 225 T C -0.736 173.881 174.700 -0.139 0.000 0.993 225 T CA -0.776 61.265 62.100 -0.100 0.000 0.975 225 T CB 1.374 70.244 68.868 0.003 0.000 0.981 225 T HN 0.437 nan 8.240 nan 0.000 0.439 226 R N 1.417 121.860 120.500 -0.095 0.000 2.807 226 R HA 0.745 4.421 4.340 -1.105 0.000 0.276 226 R C -0.957 175.392 176.300 0.082 0.000 0.979 226 R CA -0.824 55.218 56.100 -0.095 0.000 0.928 226 R CB 2.096 32.160 30.300 -0.394 0.000 1.191 226 R HN 0.557 nan 8.270 nan 0.000 0.471 227 T N 2.730 117.341 114.554 0.095 0.000 2.847 227 T HA 0.466 4.152 4.350 -1.105 0.000 0.291 227 T C 0.006 174.710 174.700 0.006 0.000 0.998 227 T CA -0.599 61.546 62.100 0.074 0.000 0.967 227 T CB 0.720 69.603 68.868 0.025 0.000 0.954 227 T HN 0.491 nan 8.240 nan 0.000 0.441 228 I N 0.826 121.378 120.570 -0.031 0.000 2.982 228 I HA 0.997 4.504 4.170 -1.105 0.000 0.312 228 I C -0.242 175.754 176.117 -0.201 0.000 1.041 228 I CA -1.575 59.670 61.300 -0.091 0.000 1.053 228 I CB 1.087 39.114 38.000 0.046 0.000 1.248 228 I HN 0.586 nan 8.210 nan 0.000 0.471 229 A N 2.646 125.378 122.820 -0.146 0.000 2.330 229 A HA 0.785 4.441 4.320 -1.105 0.000 0.327 229 A C -0.858 176.749 177.584 0.039 0.000 1.155 229 A CA -0.684 51.364 52.037 0.018 0.000 0.803 229 A CB 1.237 20.278 19.000 0.069 0.000 1.208 229 A HN 0.642 nan 8.150 nan 0.000 0.477 230 V N 2.899 122.861 119.914 0.080 0.000 2.318 230 V HA 0.604 4.061 4.120 -1.105 0.000 0.271 230 V C 0.960 177.076 176.094 0.037 0.000 1.030 230 V CA 0.870 63.193 62.300 0.039 0.000 0.844 230 V CB -0.122 31.723 31.823 0.037 0.000 1.015 230 V HN 1.975 nan 8.190 nan 0.000 0.460 231 G N 4.756 113.565 108.800 0.015 0.000 2.877 231 G HA2 -0.191 3.106 3.960 -1.105 0.000 0.279 231 G HA3 -0.191 3.106 3.960 -1.105 0.000 0.279 231 G C -0.250 174.667 174.900 0.028 0.000 1.431 231 G CA -0.113 44.994 45.100 0.012 0.000 0.883 231 G HN 0.993 nan 8.290 nan 0.000 0.547 232 E N 1.363 121.574 120.200 0.018 0.000 2.415 232 E HA 0.435 4.121 4.350 -1.105 0.000 0.260 232 E C -1.019 175.600 176.600 0.033 0.000 1.016 232 E CA -0.617 55.795 56.400 0.022 0.000 0.924 232 E CB 0.534 30.238 29.700 0.007 0.000 0.961 232 E HN 0.482 nan 8.360 nan 0.000 0.459 233 P HA 0.137 nan 4.420 nan 0.000 0.280 233 P C -0.793 176.492 177.300 -0.024 0.000 1.272 233 P CA -0.697 62.424 63.100 0.036 0.000 0.819 233 P CB 1.111 32.917 31.700 0.177 0.000 1.122 234 S N 0.002 115.650 115.700 -0.087 0.000 2.576 234 S HA 0.015 3.822 4.470 -1.105 0.000 0.272 234 S C 0.833 175.391 174.600 -0.070 0.000 1.352 234 S CA -0.099 58.054 58.200 -0.080 0.000 1.021 234 S CB -0.114 63.022 63.200 -0.106 0.000 0.887 234 S HN 0.347 nan 8.310 nan 0.000 0.542 235 D N 1.136 121.511 120.400 -0.041 0.000 2.149 235 D HA -0.115 3.862 4.640 -1.105 0.000 0.198 235 D C 1.696 177.976 176.300 -0.033 0.000 0.990 235 D CA 1.546 55.533 54.000 -0.022 0.000 0.839 235 D CB -0.269 40.525 40.800 -0.009 0.000 0.948 235 D HN 0.697 nan 8.370 nan 0.000 0.460 236 K N 0.816 121.179 120.400 -0.062 0.000 2.062 236 K HA -0.004 3.653 4.320 -1.105 0.000 0.205 236 K C 2.112 178.633 176.600 -0.131 0.000 1.051 236 K CA 0.710 56.954 56.287 -0.072 0.000 0.941 236 K CB -0.458 31.997 32.500 -0.075 0.000 0.719 236 K HN 0.105 nan 8.250 nan 0.000 0.440 237 L N 0.581 121.669 121.223 -0.225 0.000 2.083 237 L HA -0.146 3.531 4.340 -1.105 0.000 0.209 237 L C 2.229 179.061 176.870 -0.064 0.000 1.083 237 L CA 1.442 56.041 54.840 -0.401 0.000 0.752 237 L CB -0.343 41.099 42.059 -1.028 0.000 0.899 237 L HN 0.190 nan 8.230 nan 0.000 0.433 238 K N -0.273 120.143 120.400 0.027 0.000 2.211 238 K HA -0.208 3.449 4.320 -1.105 0.000 0.203 238 K C 1.967 178.651 176.600 0.139 0.000 1.050 238 K CA 1.077 57.459 56.287 0.159 0.000 0.945 238 K CB -0.051 32.499 32.500 0.082 0.000 0.732 238 K HN 0.335 nan 8.250 nan 0.000 0.451 239 E N 1.589 121.819 120.200 0.050 0.000 2.028 239 E HA -0.176 3.511 4.350 -1.105 0.000 0.191 239 E C 2.092 178.680 176.600 -0.021 0.000 0.988 239 E CA 1.175 57.591 56.400 0.027 0.000 0.799 239 E CB -0.049 29.657 29.700 0.009 0.000 0.755 239 E HN 0.400 nan 8.360 nan 0.000 0.447 240 I N -1.260 119.239 120.570 -0.119 0.000 2.394 240 I HA -0.201 3.306 4.170 -1.105 0.000 0.251 240 I C 2.386 178.458 176.117 -0.074 0.000 1.136 240 I CA 1.062 62.212 61.300 -0.250 0.000 1.425 240 I CB -0.657 37.087 38.000 -0.427 0.000 1.079 240 I HN 0.088 nan 8.210 nan 0.000 0.425 241 Y N 3.157 123.468 120.300 0.017 0.000 2.097 241 Y HA -0.289 3.600 4.550 -1.103 0.000 0.282 241 Y C 2.460 178.356 175.900 -0.006 0.000 1.152 241 Y CA 2.286 60.414 58.100 0.047 0.000 1.136 241 Y CB -0.427 38.117 38.460 0.139 0.000 0.975 241 Y HN 0.240 nan 8.280 nan 0.000 0.498 242 N N 0.294 119.128 118.700 0.223 0.000 2.223 242 N HA -0.177 3.899 4.740 -1.105 0.000 0.185 242 N C 1.896 177.449 175.510 0.072 0.000 1.016 242 N CA 1.820 54.960 53.050 0.151 0.000 0.863 242 N CB -0.467 38.105 38.487 0.142 0.000 0.983 242 N HN 0.459 nan 8.380 nan 0.000 0.429 243 I N -0.002 120.597 120.570 0.049 0.000 2.252 243 I HA -0.177 3.330 4.170 -1.105 0.000 0.245 243 I C 1.973 178.103 176.117 0.022 0.000 1.102 243 I CA 0.648 62.014 61.300 0.109 0.000 1.385 243 I CB -0.103 37.902 38.000 0.008 0.000 1.064 243 I HN -0.086 nan 8.210 nan 0.000 0.414 244 V N 0.530 120.350 119.914 -0.157 0.000 2.379 244 V HA -0.242 3.215 4.120 -1.105 0.000 0.245 244 V C 2.353 178.294 176.094 -0.254 0.000 1.044 244 V CA 1.372 63.515 62.300 -0.261 0.000 1.036 244 V CB -0.478 31.115 31.823 -0.383 0.000 0.664 244 V HN 0.333 nan 8.190 nan 0.000 0.453 245 L N 0.743 121.795 121.223 -0.286 0.000 1.990 245 L HA -0.201 3.476 4.340 -1.105 0.000 0.213 245 L C 2.453 179.230 176.870 -0.155 0.000 1.072 245 L CA 2.524 57.236 54.840 -0.212 0.000 0.755 245 L CB -0.892 41.100 42.059 -0.113 0.000 0.889 245 L HN 0.411 nan 8.230 nan 0.000 0.432 246 E N -0.172 119.947 120.200 -0.136 0.000 2.077 246 E HA -0.173 3.514 4.350 -1.105 0.000 0.193 246 E C 2.073 178.437 176.600 -0.393 0.000 0.989 246 E CA 1.637 57.878 56.400 -0.264 0.000 0.800 246 E CB -0.485 29.038 29.700 -0.295 0.000 0.746 246 E HN 0.556 nan 8.360 nan 0.000 0.452 247 A N 0.649 123.313 122.820 -0.260 0.000 1.902 247 A HA -0.210 3.447 4.320 -1.105 0.000 0.217 247 A C 2.244 179.743 177.584 -0.141 0.000 1.181 247 A CA 1.700 53.642 52.037 -0.159 0.000 0.623 247 A CB -0.637 18.367 19.000 0.007 0.000 0.818 247 A HN 0.324 nan 8.150 nan 0.000 0.443 248 Q N -0.766 118.944 119.800 -0.150 0.000 2.079 248 Q HA -0.134 3.543 4.340 -1.105 0.000 0.200 248 Q C 1.971 177.904 176.000 -0.111 0.000 0.974 248 Q CA 1.255 56.984 55.803 -0.124 0.000 0.840 248 Q CB -0.265 28.386 28.738 -0.145 0.000 0.898 248 Q HN 0.481 nan 8.270 nan 0.000 0.430 249 L N 0.663 121.806 121.223 -0.132 0.000 2.046 249 L HA -0.151 3.526 4.340 -1.105 0.000 0.208 249 L C 2.507 179.309 176.870 -0.114 0.000 1.077 249 L CA 1.653 56.423 54.840 -0.117 0.000 0.747 249 L CB -0.651 41.334 42.059 -0.124 0.000 0.896 249 L HN 0.131 nan 8.230 nan 0.000 0.432 250 R N -1.143 119.266 120.500 -0.151 0.000 2.120 250 R HA -0.109 3.568 4.340 -1.105 0.000 0.234 250 R C 2.222 178.485 176.300 -0.061 0.000 1.123 250 R CA 1.066 57.095 56.100 -0.119 0.000 0.975 250 R CB -0.690 29.515 30.300 -0.157 0.000 0.866 250 R HN 0.501 nan 8.270 nan 0.000 0.446 251 G N 0.104 108.872 108.800 -0.052 0.000 2.453 251 G HA2 -0.230 3.067 3.960 -1.105 0.000 0.215 251 G HA3 -0.230 3.067 3.960 -1.105 0.000 0.215 251 G C 1.402 176.283 174.900 -0.031 0.000 1.201 251 G CA 0.689 45.775 45.100 -0.023 0.000 0.784 251 G HN 0.144 nan 8.290 nan 0.000 0.545 252 V N 1.622 121.509 119.914 -0.045 0.000 2.392 252 V HA -0.180 3.277 4.120 -1.105 0.000 0.249 252 V C 2.564 178.636 176.094 -0.038 0.000 1.059 252 V CA 1.950 64.224 62.300 -0.043 0.000 1.051 252 V CB -0.430 31.361 31.823 -0.052 0.000 0.658 252 V HN 0.329 nan 8.190 nan 0.000 0.455 253 N N 0.428 119.103 118.700 -0.042 0.000 2.396 253 N HA -0.043 4.034 4.740 -1.105 0.000 0.180 253 N C 1.642 177.136 175.510 -0.027 0.000 1.028 253 N CA 1.291 54.319 53.050 -0.036 0.000 0.893 253 N CB -0.116 38.346 38.487 -0.043 0.000 0.967 253 N HN 0.534 nan 8.380 nan 0.000 0.440 254 G N -0.466 108.319 108.800 -0.024 0.000 2.921 254 G HA2 0.211 3.507 3.960 -1.105 0.000 0.213 254 G HA3 0.211 3.507 3.960 -1.105 0.000 0.213 254 G C 0.441 175.335 174.900 -0.010 0.000 1.143 254 G CA -0.277 44.814 45.100 -0.014 0.000 0.764 254 G HN 0.131 nan 8.290 nan 0.000 0.542 255 I N 1.900 122.462 120.570 -0.013 0.000 2.452 255 I HA 0.295 3.802 4.170 -1.105 0.000 0.287 255 I C 0.169 176.278 176.117 -0.013 0.000 1.079 255 I CA -0.031 61.262 61.300 -0.012 0.000 1.387 255 I CB 0.994 38.985 38.000 -0.015 0.000 1.404 255 I HN 0.194 nan 8.210 nan 0.000 0.522 256 K N 5.206 125.599 120.400 -0.011 0.000 2.533 256 K HA 0.805 4.462 4.320 -1.105 0.000 0.272 256 K C -1.037 175.558 176.600 -0.009 0.000 0.985 256 K CA -1.080 55.200 56.287 -0.010 0.000 0.876 256 K CB 1.180 33.675 32.500 -0.009 0.000 1.452 256 K HN 0.403 nan 8.250 nan 0.000 0.439 257 A N 0.205 123.019 122.820 -0.009 0.000 2.561 257 A HA 0.418 4.075 4.320 -1.105 0.000 0.234 257 A C 1.267 178.846 177.584 -0.008 0.000 1.055 257 A CA 1.296 53.328 52.037 -0.008 0.000 0.756 257 A CB -1.125 17.870 19.000 -0.007 0.000 0.986 257 A HN 1.489 nan 8.150 nan 0.000 0.505 258 G N 0.539 109.333 108.800 -0.009 0.000 2.349 258 G HA2 -0.147 3.150 3.960 -1.105 0.000 0.213 258 G HA3 -0.147 3.150 3.960 -1.105 0.000 0.213 258 G C 0.104 174.998 174.900 -0.011 0.000 1.044 258 G CA 0.081 45.175 45.100 -0.009 0.000 0.633 258 G HN 0.928 nan 8.290 nan 0.000 0.506 259 L N 2.831 124.048 121.223 -0.010 0.000 2.506 259 L HA 0.477 4.154 4.340 -1.105 0.000 0.281 259 L C 1.685 178.546 176.870 -0.015 0.000 1.228 259 L CA 1.155 55.989 54.840 -0.011 0.000 0.850 259 L CB 0.670 42.724 42.059 -0.007 0.000 1.110 259 L HN 0.597 nan 8.230 nan 0.000 0.496 260 T N -0.672 113.870 114.554 -0.020 0.000 2.874 260 T HA 0.397 4.084 4.350 -1.105 0.000 0.281 260 T C 1.386 176.070 174.700 -0.026 0.000 0.994 260 T CA -0.315 61.768 62.100 -0.029 0.000 1.015 260 T CB 1.162 70.004 68.868 -0.044 0.000 1.028 260 T HN 0.675 nan 8.240 nan 0.000 0.523 261 G N 0.490 109.273 108.800 -0.030 0.000 2.505 261 G HA2 -0.302 2.994 3.960 -1.105 0.000 0.220 261 G HA3 -0.302 2.994 3.960 -1.105 0.000 0.220 261 G C 1.548 176.435 174.900 -0.022 0.000 1.145 261 G CA 0.995 46.082 45.100 -0.022 0.000 0.761 261 G HN 0.859 nan 8.290 nan 0.000 0.571 262 R N 0.456 120.922 120.500 -0.056 0.000 2.081 262 R HA -0.055 3.622 4.340 -1.105 0.000 0.235 262 R C 2.510 178.803 176.300 -0.012 0.000 1.131 262 R CA 1.698 57.757 56.100 -0.069 0.000 0.960 262 R CB -0.249 29.945 30.300 -0.178 0.000 0.856 262 R HN 0.492 nan 8.270 nan 0.000 0.436 263 E N -0.151 120.041 120.200 -0.014 0.000 2.072 263 E HA -0.159 3.528 4.350 -1.105 0.000 0.191 263 E C 1.945 178.559 176.600 0.024 0.000 0.985 263 E CA 1.163 57.568 56.400 0.008 0.000 0.801 263 E CB -0.099 29.600 29.700 -0.001 0.000 0.750 263 E HN 0.455 nan 8.360 nan 0.000 0.452 264 A N 1.458 124.288 122.820 0.018 0.000 1.902 264 A HA -0.275 3.382 4.320 -1.105 0.000 0.217 264 A C 1.927 179.544 177.584 0.055 0.000 1.181 264 A CA 2.020 54.073 52.037 0.027 0.000 0.623 264 A CB -0.602 18.407 19.000 0.014 0.000 0.818 264 A HN 0.268 nan 8.150 nan 0.000 0.443 265 D N -0.434 120.005 120.400 0.064 0.000 2.178 265 D HA -0.001 3.976 4.640 -1.105 0.000 0.201 265 D C 1.929 178.304 176.300 0.125 0.000 0.980 265 D CA 1.445 55.506 54.000 0.101 0.000 0.842 265 D CB -0.159 40.691 40.800 0.083 0.000 0.948 265 D HN 0.344 nan 8.370 nan 0.000 0.472 266 A N 0.069 122.950 122.820 0.102 0.000 1.930 266 A HA -0.066 3.591 4.320 -1.105 0.000 0.217 266 A C 2.333 179.987 177.584 0.116 0.000 1.175 266 A CA 0.872 52.977 52.037 0.113 0.000 0.627 266 A CB -0.830 18.224 19.000 0.090 0.000 0.815 266 A HN 0.370 nan 8.150 nan 0.000 0.443 267 L N -0.082 121.195 121.223 0.090 0.000 2.089 267 L HA -0.246 3.431 4.340 -1.105 0.000 0.213 267 L C 3.018 179.948 176.870 0.100 0.000 1.079 267 L CA 2.068 56.953 54.840 0.075 0.000 0.758 267 L CB -0.697 41.387 42.059 0.040 0.000 0.891 267 L HN 0.720 nan 8.230 nan 0.000 0.433 268 T N -3.316 111.321 114.554 0.139 0.000 2.983 268 T HA -0.133 3.554 4.350 -1.105 0.000 0.250 268 T C 2.011 176.876 174.700 0.274 0.000 1.037 268 T CA 0.402 62.604 62.100 0.170 0.000 1.142 268 T CB -0.139 68.833 68.868 0.172 0.000 0.876 268 T HN 0.172 nan 8.240 nan 0.000 0.455 269 R N 0.947 121.653 120.500 0.343 0.000 2.090 269 R HA -0.071 3.606 4.340 -1.105 0.000 0.228 269 R C 1.802 178.240 176.300 0.231 0.000 1.110 269 R CA 1.599 57.921 56.100 0.370 0.000 0.973 269 R CB -0.352 30.082 30.300 0.224 0.000 0.869 269 R HN 0.337 nan 8.270 nan 0.000 0.440 270 D N -0.490 120.021 120.400 0.185 0.000 2.123 270 D HA -0.220 3.757 4.640 -1.105 0.000 0.196 270 D C 1.458 177.850 176.300 0.155 0.000 0.992 270 D CA 1.258 55.344 54.000 0.144 0.000 0.833 270 D CB -0.291 40.588 40.800 0.132 0.000 0.954 270 D HN 0.319 nan 8.370 nan 0.000 0.455 271 Y N 0.716 121.061 120.300 0.074 0.000 2.220 271 Y HA -0.028 3.857 4.550 -1.109 0.000 0.291 271 Y C 2.207 178.149 175.900 0.071 0.000 1.129 271 Y CA 1.047 59.181 58.100 0.057 0.000 1.161 271 Y CB -0.073 38.407 38.460 0.034 0.000 0.997 271 Y HN -0.111 nan 8.280 nan 0.000 0.522 272 I N -0.642 120.029 120.570 0.169 0.000 2.315 272 I HA -0.291 3.216 4.170 -1.105 0.000 0.248 272 I C 2.007 178.188 176.117 0.106 0.000 1.117 272 I CA 1.680 63.052 61.300 0.119 0.000 1.404 272 I CB -0.461 37.629 38.000 0.150 0.000 1.071 272 I HN 0.246 nan 8.210 nan 0.000 0.419 273 T N -0.244 114.369 114.554 0.099 0.000 2.812 273 T HA -0.194 3.493 4.350 -1.105 0.000 0.264 273 T C 1.784 176.475 174.700 -0.014 0.000 1.042 273 T CA 1.210 63.342 62.100 0.054 0.000 1.140 273 T CB -0.236 68.662 68.868 0.050 0.000 0.870 273 T HN 0.429 nan 8.240 nan 0.000 0.445 274 E N 1.066 121.236 120.200 -0.051 0.000 2.097 274 E HA -0.228 3.459 4.350 -1.105 0.000 0.196 274 E C 1.461 177.980 176.600 -0.135 0.000 1.000 274 E CA 1.036 57.376 56.400 -0.099 0.000 0.804 274 E CB 0.059 29.685 29.700 -0.124 0.000 0.740 274 E HN 0.141 nan 8.360 nan 0.000 0.454 275 K N -0.749 119.542 120.400 -0.182 0.000 2.525 275 K HA 0.031 3.687 4.320 -1.105 0.000 0.192 275 K C 1.155 177.735 176.600 -0.033 0.000 1.029 275 K CA 0.829 57.049 56.287 -0.112 0.000 1.029 275 K CB 0.472 32.893 32.500 -0.132 0.000 0.814 275 K HN 0.397 nan 8.250 nan 0.000 0.503 276 G N 0.444 109.193 108.800 -0.085 0.000 2.176 276 G HA2 -0.271 3.025 3.960 -1.105 0.000 0.232 276 G HA3 -0.271 3.025 3.960 -1.105 0.000 0.232 276 G C 0.295 175.004 174.900 -0.318 0.000 0.986 276 G CA -0.170 44.789 45.100 -0.236 0.000 0.643 276 G HN 0.366 nan 8.290 nan 0.000 0.522 277 Y N 0.660 121.013 120.300 0.088 0.000 2.660 277 Y HA 0.408 4.293 4.550 -1.108 0.000 0.254 277 Y C 2.344 178.362 175.900 0.196 0.000 1.176 277 Y CA 0.282 58.517 58.100 0.225 0.000 1.195 277 Y CB 0.556 39.111 38.460 0.159 0.000 1.190 277 Y HN 0.204 nan 8.280 nan 0.000 0.535 278 G N 0.328 109.233 108.800 0.175 0.000 2.469 278 G HA2 -0.235 3.062 3.960 -1.105 0.000 0.220 278 G HA3 -0.235 3.062 3.960 -1.105 0.000 0.220 278 G C 1.526 176.456 174.900 0.050 0.000 1.136 278 G CA 0.961 46.134 45.100 0.121 0.000 0.759 278 G HN 0.268 nan 8.290 nan 0.000 0.562 279 E N -0.258 119.893 120.200 -0.083 0.000 2.478 279 E HA -0.014 3.673 4.350 -1.105 0.000 0.198 279 E C 0.611 177.023 176.600 -0.313 0.000 1.046 279 E CA 0.432 56.663 56.400 -0.282 0.000 0.870 279 E CB -0.035 29.380 29.700 -0.476 0.000 0.818 279 E HN 0.705 nan 8.360 nan 0.000 0.527 280 Y N -0.869 119.533 120.300 0.170 0.000 2.681 280 Y HA 0.224 4.112 4.550 -1.103 0.000 0.267 280 Y C 0.237 176.315 175.900 0.296 0.000 1.166 280 Y CA -0.378 57.850 58.100 0.213 0.000 1.209 280 Y CB 0.140 38.730 38.460 0.217 0.000 1.161 280 Y HN -0.081 nan 8.280 nan 0.000 0.534 281 F N 0.523 120.564 119.950 0.151 0.000 2.449 281 F HA 0.553 4.428 4.527 -1.085 0.000 0.344 281 F C 0.646 176.414 175.800 -0.052 0.000 1.180 281 F CA -0.767 57.259 58.000 0.043 0.000 1.209 281 F CB 0.405 39.405 39.000 0.001 0.000 1.440 281 F HN 0.077 nan 8.300 nan 0.000 0.526 282 G N 2.825 111.707 108.800 0.136 0.000 3.814 282 G HA2 0.244 3.541 3.960 -1.105 0.000 0.293 282 G HA3 0.244 3.541 3.960 -1.105 0.000 0.293 282 G C -0.668 174.230 174.900 -0.002 0.000 1.243 282 G CA -0.045 45.049 45.100 -0.011 0.000 1.053 282 G HN 0.764 nan 8.290 nan 0.000 0.562 283 H N -2.863 116.229 119.070 0.035 0.000 2.942 283 H HA 0.732 4.623 4.556 -1.108 0.000 0.316 283 H C 0.064 175.351 175.328 -0.068 0.000 1.323 283 H CA -0.567 55.494 56.048 0.021 0.000 1.144 283 H CB 0.411 30.239 29.762 0.110 0.000 1.866 283 H HN 0.028 nan 8.280 nan 0.000 0.545 284 S N -0.859 114.991 115.700 0.249 0.000 2.624 284 S HA 0.112 3.919 4.470 -1.105 0.000 0.263 284 S C 0.592 175.404 174.600 0.354 0.000 1.287 284 S CA 0.040 58.331 58.200 0.151 0.000 0.990 284 S CB 0.998 64.289 63.200 0.151 0.000 0.950 284 S HN 0.718 nan 8.310 nan 0.000 0.561 285 T N 1.167 115.879 114.554 0.263 0.000 2.915 285 T HA 0.348 4.035 4.350 -1.105 0.000 0.269 285 T C 0.890 175.704 174.700 0.191 0.000 1.071 285 T CA 1.234 63.530 62.100 0.326 0.000 1.132 285 T CB -0.758 68.251 68.868 0.236 0.000 0.878 285 T HN 1.142 nan 8.240 nan 0.000 0.479 286 G N -0.195 108.675 108.800 0.118 0.000 2.321 286 G HA2 0.508 3.805 3.960 -1.105 0.000 0.296 286 G HA3 0.508 3.805 3.960 -1.105 0.000 0.296 286 G C -1.934 172.941 174.900 -0.042 0.000 1.287 286 G CA -0.629 44.455 45.100 -0.028 0.000 0.846 286 G HN 0.579 nan 8.290 nan 0.000 0.508 287 H N -2.486 116.513 119.070 -0.118 0.000 2.981 287 H HA 0.722 4.613 4.556 -1.110 0.000 0.327 287 H C 0.328 175.529 175.328 -0.212 0.000 1.342 287 H CA -0.467 55.437 56.048 -0.240 0.000 1.123 287 H CB 0.812 30.231 29.762 -0.570 0.000 1.851 287 H HN 1.185 nan 8.280 nan 0.000 0.531 288 G N 0.159 108.931 108.800 -0.047 0.000 2.614 288 G HA2 0.452 3.749 3.960 -1.105 0.000 0.239 288 G HA3 0.452 3.749 3.960 -1.105 0.000 0.239 288 G C -0.131 174.802 174.900 0.055 0.000 1.240 288 G CA -0.098 44.986 45.100 -0.026 0.000 0.842 288 G HN 0.905 nan 8.290 nan 0.000 0.584 289 I N -1.138 119.453 120.570 0.035 0.000 2.969 289 I HA 0.972 4.479 4.170 -1.105 0.000 0.307 289 I C 0.357 176.529 176.117 0.091 0.000 1.149 289 I CA -0.795 60.551 61.300 0.076 0.000 1.008 289 I CB 2.188 40.238 38.000 0.083 0.000 1.232 289 I HN 0.860 nan 8.210 nan 0.000 0.435 290 G N 2.648 111.513 108.800 0.109 0.000 3.019 290 G HA2 0.136 3.433 3.960 -1.105 0.000 0.125 290 G HA3 0.136 3.433 3.960 -1.105 0.000 0.125 290 G C 0.216 175.134 174.900 0.030 0.000 1.193 290 G CA -0.401 44.818 45.100 0.199 0.000 1.432 290 G HN 0.562 nan 8.290 nan 0.000 0.687 291 L N 1.194 122.277 121.223 -0.233 0.000 2.191 291 L HA 0.209 3.886 4.340 -1.105 0.000 0.212 291 L C 1.195 177.951 176.870 -0.190 0.000 1.103 291 L CA 1.144 55.780 54.840 -0.340 0.000 0.769 291 L CB -0.178 41.729 42.059 -0.254 0.000 0.908 291 L HN 0.361 nan 8.230 nan 0.000 0.438 292 E N -1.272 118.798 120.200 -0.216 0.000 2.299 292 E HA 0.140 3.827 4.350 -1.105 0.000 0.260 292 E C 0.385 176.957 176.600 -0.048 0.000 0.944 292 E CA -0.622 55.647 56.400 -0.217 0.000 0.815 292 E CB 2.181 31.679 29.700 -0.337 0.000 1.252 292 E HN -0.158 nan 8.360 nan 0.000 0.418 293 I N 0.185 120.743 120.570 -0.020 0.000 2.500 293 I HA -0.052 3.455 4.170 -1.105 0.000 0.252 293 I C 0.149 176.274 176.117 0.014 0.000 1.142 293 I CA 1.392 62.717 61.300 0.042 0.000 1.451 293 I CB 0.049 38.070 38.000 0.035 0.000 1.093 293 I HN 0.403 nan 8.210 nan 0.000 0.430 294 H N 1.244 120.216 119.070 -0.164 0.000 2.727 294 H HA 0.519 4.409 4.556 -1.111 0.000 0.330 294 H C -0.731 174.517 175.328 -0.133 0.000 0.986 294 H CA -0.623 55.272 56.048 -0.255 0.000 1.251 294 H CB 0.639 30.161 29.762 -0.400 0.000 1.493 294 H HN 0.345 nan 8.280 nan 0.000 0.515 295 E N 3.081 123.221 120.200 -0.100 0.000 2.456 295 E HA 0.638 4.325 4.350 -1.105 0.000 0.278 295 E C -1.177 175.391 176.600 -0.053 0.000 1.034 295 E CA -1.562 54.819 56.400 -0.032 0.000 0.846 295 E CB 1.065 30.735 29.700 -0.049 0.000 1.460 295 E HN 0.503 nan 8.360 nan 0.000 0.463 296 A N 0.996 123.801 122.820 -0.025 0.000 2.425 296 A HA 0.497 4.154 4.320 -1.105 0.000 0.242 296 A C -2.054 175.514 177.584 -0.027 0.000 1.077 296 A CA -0.724 51.301 52.037 -0.021 0.000 0.781 296 A CB -0.335 18.656 19.000 -0.016 0.000 1.020 296 A HN 0.526 nan 8.150 nan 0.000 0.494 297 P HA 0.467 nan 4.420 nan 0.000 0.301 297 P C -0.109 177.183 177.300 -0.012 0.000 1.309 297 P CA -0.278 62.812 63.100 -0.016 0.000 0.782 297 P CB 1.021 32.712 31.700 -0.016 0.000 1.282 298 G N 0.103 108.907 108.800 0.006 0.000 2.343 298 G HA2 0.499 3.796 3.960 -1.105 0.000 0.319 298 G HA3 0.499 3.796 3.960 -1.105 0.000 0.319 298 G C -1.063 173.848 174.900 0.018 0.000 1.126 298 G CA -0.353 44.764 45.100 0.029 0.000 0.889 298 G HN 0.244 nan 8.290 nan 0.000 0.457 299 L N 2.434 123.675 121.223 0.030 0.000 2.315 299 L HA 0.667 4.344 4.340 -1.105 0.000 0.278 299 L C 0.575 177.479 176.870 0.056 0.000 1.088 299 L CA -0.229 54.630 54.840 0.031 0.000 0.899 299 L CB 0.135 42.209 42.059 0.026 0.000 1.277 299 L HN 0.732 nan 8.230 nan 0.000 0.431 300 A N 1.445 124.289 122.820 0.040 0.000 2.609 300 A HA 0.435 4.092 4.320 -1.105 0.000 0.291 300 A C 0.104 177.718 177.584 0.050 0.000 1.096 300 A CA -0.597 51.474 52.037 0.057 0.000 0.684 300 A CB 0.366 19.404 19.000 0.065 0.000 1.282 300 A HN 0.390 nan 8.150 nan 0.000 0.412 301 F N 0.865 120.793 119.950 -0.037 0.000 2.333 301 F HA -0.077 4.441 4.527 -0.016 0.000 0.300 301 F C 2.018 177.804 175.800 -0.023 0.000 1.083 301 F CA 2.293 60.271 58.000 -0.036 0.000 1.395 301 F CB 0.192 39.159 39.000 -0.055 0.000 1.056 301 F HN 0.653 nan 8.300 nan 0.000 0.529 302 R N -0.403 119.996 120.500 -0.168 0.000 2.362 302 R HA 0.230 3.907 4.340 -1.105 0.000 0.227 302 R C 0.770 176.974 176.300 -0.160 0.000 0.905 302 R CA 0.345 56.316 56.100 -0.215 0.000 1.067 302 R CB -0.429 29.863 30.300 -0.012 0.000 1.078 302 R HN 0.181 nan 8.270 nan 0.000 0.516 303 S N 0.870 116.498 115.700 -0.121 0.000 2.499 303 S HA 0.077 3.884 4.470 -1.105 0.000 0.275 303 S C -0.077 174.465 174.600 -0.096 0.000 1.257 303 S CA -0.639 57.514 58.200 -0.078 0.000 1.050 303 S CB 1.000 64.177 63.200 -0.038 0.000 0.937 303 S HN 0.198 nan 8.310 nan 0.000 0.490 304 D N 2.935 123.289 120.400 -0.077 0.000 2.360 304 D HA 0.114 4.091 4.640 -1.105 0.000 0.210 304 D C 0.201 176.472 176.300 -0.048 0.000 1.047 304 D CA 0.376 54.334 54.000 -0.070 0.000 0.854 304 D CB 0.170 40.932 40.800 -0.063 0.000 0.936 304 D HN 0.515 nan 8.370 nan 0.000 0.514 305 T N 1.063 115.593 114.554 -0.039 0.000 2.902 305 T HA 0.110 3.797 4.350 -1.105 0.000 0.301 305 T C 0.530 175.214 174.700 -0.026 0.000 1.012 305 T CA -0.093 61.990 62.100 -0.028 0.000 1.151 305 T CB 1.419 70.273 68.868 -0.022 0.000 0.946 305 T HN -0.231 nan 8.240 nan 0.000 0.542 306 V N 5.808 125.709 119.914 -0.022 0.000 2.461 306 V HA 0.200 3.657 4.120 -1.105 0.000 0.275 306 V C 0.680 176.765 176.094 -0.015 0.000 1.047 306 V CA -0.628 61.661 62.300 -0.019 0.000 0.955 306 V CB 0.550 32.363 31.823 -0.016 0.000 0.988 306 V HN 0.696 nan 8.190 nan 0.000 0.471 307 L N 5.419 126.633 121.223 -0.015 0.000 2.456 307 L HA 0.360 4.037 4.340 -1.105 0.000 0.272 307 L C 0.320 177.184 176.870 -0.010 0.000 1.189 307 L CA 0.186 55.018 54.840 -0.013 0.000 0.846 307 L CB 0.226 42.277 42.059 -0.013 0.000 1.111 307 L HN 0.593 nan 8.230 nan 0.000 0.475 308 E N 2.563 122.759 120.200 -0.008 0.000 2.367 308 E HA 0.424 4.111 4.350 -1.105 0.000 0.273 308 E C -2.499 174.099 176.600 -0.003 0.000 0.903 308 E CA -2.249 54.148 56.400 -0.005 0.000 0.764 308 E CB 1.834 31.533 29.700 -0.003 0.000 1.252 308 E HN 0.210 nan 8.360 nan 0.000 0.446 309 P HA 0.070 nan 4.420 nan 0.000 0.265 309 P C 0.730 178.032 177.300 0.003 0.000 1.193 309 P CA 1.101 64.201 63.100 -0.001 0.000 0.765 309 P CB 0.371 32.071 31.700 -0.000 0.000 0.823 310 G N 1.636 110.438 108.800 0.003 0.000 2.195 310 G HA2 -0.273 3.024 3.960 -1.105 0.000 0.246 310 G HA3 -0.273 3.024 3.960 -1.105 0.000 0.246 310 G C 0.211 175.118 174.900 0.013 0.000 0.984 310 G CA -0.257 44.848 45.100 0.010 0.000 0.633 310 G HN 0.455 nan 8.290 nan 0.000 0.525 311 M N 1.277 120.880 119.600 0.005 0.000 2.245 311 M HA 0.479 4.296 4.480 -1.105 0.000 0.344 311 M C 0.675 176.975 176.300 -0.001 0.000 1.170 311 M CA 0.755 56.056 55.300 0.002 0.000 1.135 311 M CB 1.057 33.653 32.600 -0.007 0.000 1.574 311 M HN 0.521 nan 8.290 nan 0.000 0.452 312 A N 3.982 126.805 122.820 0.004 0.000 2.258 312 A HA 0.707 4.364 4.320 -1.105 0.000 0.316 312 A C -0.545 177.023 177.584 -0.027 0.000 1.279 312 A CA -0.626 51.410 52.037 -0.001 0.000 0.876 312 A CB 0.462 19.480 19.000 0.030 0.000 1.170 312 A HN 0.768 nan 8.150 nan 0.000 0.520 313 V N 0.108 119.989 119.914 -0.056 0.000 3.160 313 V HA 0.936 4.393 4.120 -1.105 0.000 0.310 313 V C -0.097 175.907 176.094 -0.150 0.000 1.181 313 V CA -0.247 61.988 62.300 -0.108 0.000 1.047 313 V CB 1.451 33.220 31.823 -0.089 0.000 1.068 313 V HN 1.106 nan 8.190 nan 0.000 0.441 314 T N -0.608 113.788 114.554 -0.264 0.000 2.929 314 T HA 0.814 4.501 4.350 -1.105 0.000 0.284 314 T C -0.635 173.960 174.700 -0.174 0.000 1.014 314 T CA -0.708 61.233 62.100 -0.263 0.000 1.051 314 T CB 1.583 70.179 68.868 -0.453 0.000 1.028 314 T HN 1.165 nan 8.240 nan 0.000 0.485 315 V N 3.086 122.933 119.914 -0.112 0.000 2.419 315 V HA 0.461 3.918 4.120 -1.105 0.000 0.287 315 V C -0.294 175.778 176.094 -0.035 0.000 1.017 315 V CA -0.709 61.560 62.300 -0.051 0.000 0.844 315 V CB 0.911 32.706 31.823 -0.047 0.000 1.011 315 V HN 1.118 nan 8.190 nan 0.000 0.429 316 E N 4.620 124.837 120.200 0.027 0.000 3.832 316 E HA 0.333 4.020 4.350 -1.105 0.000 0.250 316 E C -3.039 173.659 176.600 0.163 0.000 1.215 316 E CA -1.494 54.940 56.400 0.056 0.000 1.179 316 E CB 1.612 31.340 29.700 0.048 0.000 1.270 316 E HN 0.477 nan 8.360 nan 0.000 0.405 317 P HA 0.355 nan 4.420 nan 0.000 0.272 317 P C 0.202 177.316 177.300 -0.310 0.000 1.240 317 P CA 0.230 63.175 63.100 -0.260 0.000 0.791 317 P CB 1.528 32.989 31.700 -0.398 0.000 0.978 318 G N 0.180 108.587 108.800 -0.656 0.000 2.646 318 G HA2 0.612 3.909 3.960 -1.105 0.000 0.291 318 G HA3 0.612 3.909 3.960 -1.105 0.000 0.291 318 G C -1.859 172.590 174.900 -0.751 0.000 1.445 318 G CA -0.645 44.147 45.100 -0.513 0.000 0.814 318 G HN 0.405 nan 8.290 nan 0.000 0.495 319 I N 0.424 120.468 120.570 -0.877 0.000 2.466 319 I HA 0.448 3.955 4.170 -1.105 0.000 0.289 319 I C -1.402 174.262 176.117 -0.756 0.000 1.026 319 I CA -0.785 60.162 61.300 -0.588 0.000 1.078 319 I CB 2.190 39.948 38.000 -0.403 0.000 1.249 319 I HN 0.440 nan 8.210 nan 0.000 0.429 320 Y N 6.378 126.739 120.300 0.102 0.000 2.373 320 Y HA 0.623 4.508 4.550 -1.109 0.000 0.336 320 Y C -0.380 175.569 175.900 0.082 0.000 0.979 320 Y CA -0.714 57.449 58.100 0.104 0.000 1.080 320 Y CB 1.873 40.434 38.460 0.168 0.000 1.190 320 Y HN 0.294 nan 8.280 nan 0.000 0.446 321 I N 5.427 126.047 120.570 0.084 0.000 2.476 321 I HA 0.340 3.847 4.170 -1.105 0.000 0.281 321 I C -2.706 173.439 176.117 0.047 0.000 1.040 321 I CA -2.212 59.048 61.300 -0.067 0.000 1.094 321 I CB 1.920 39.714 38.000 -0.344 0.000 1.219 321 I HN 0.290 nan 8.210 nan 0.000 0.450 322 P HA 0.053 nan 4.420 nan 0.000 0.266 322 P C 1.004 178.343 177.300 0.064 0.000 1.193 322 P CA 0.875 64.039 63.100 0.107 0.000 0.770 322 P CB 0.664 32.441 31.700 0.128 0.000 0.836 323 G N 1.834 110.665 108.800 0.051 0.000 2.212 323 G HA2 -0.276 3.021 3.960 -1.105 0.000 0.266 323 G HA3 -0.276 3.021 3.960 -1.105 0.000 0.266 323 G C 0.688 175.590 174.900 0.003 0.000 0.978 323 G CA 0.299 45.416 45.100 0.029 0.000 0.632 323 G HN 0.471 nan 8.290 nan 0.000 0.537 324 I N -0.651 119.913 120.570 -0.011 0.000 3.878 324 I HA 0.495 4.002 4.170 -1.105 0.000 0.273 324 I C 1.440 177.519 176.117 -0.064 0.000 1.165 324 I CA 1.774 63.041 61.300 -0.054 0.000 1.360 324 I CB -0.037 37.907 38.000 -0.093 0.000 1.539 324 I HN 1.178 nan 8.210 nan 0.000 0.447 325 G N -0.111 108.674 108.800 -0.025 0.000 2.357 325 G HA2 0.413 3.710 3.960 -1.105 0.000 0.289 325 G HA3 0.413 3.710 3.960 -1.105 0.000 0.289 325 G C -0.970 173.955 174.900 0.041 0.000 1.302 325 G CA -0.157 44.947 45.100 0.007 0.000 0.936 325 G HN 0.597 nan 8.290 nan 0.000 0.513 326 G N -2.113 106.756 108.800 0.115 0.000 2.646 326 G HA2 0.766 4.063 3.960 -1.105 0.000 0.291 326 G HA3 0.766 4.063 3.960 -1.105 0.000 0.291 326 G C -1.780 173.219 174.900 0.165 0.000 1.445 326 G CA 0.244 45.397 45.100 0.088 0.000 0.814 326 G HN 1.587 nan 8.290 nan 0.000 0.495 327 V N 0.093 119.965 119.914 -0.069 0.000 2.808 327 V HA 0.769 4.226 4.120 -1.105 0.000 0.308 327 V C -0.243 175.735 176.094 -0.194 0.000 1.099 327 V CA -0.862 61.417 62.300 -0.035 0.000 0.920 327 V CB 2.050 33.824 31.823 -0.083 0.000 1.014 327 V HN 0.946 nan 8.190 nan 0.000 0.425 328 R N 3.432 123.904 120.500 -0.046 0.000 2.686 328 R HA 0.812 4.489 4.340 -1.105 0.000 0.283 328 R C -1.904 174.345 176.300 -0.085 0.000 0.978 328 R CA -0.639 55.444 56.100 -0.029 0.000 0.897 328 R CB 1.954 32.369 30.300 0.192 0.000 1.192 328 R HN 0.744 nan 8.270 nan 0.000 0.457 329 I N 2.617 123.106 120.570 -0.135 0.000 2.466 329 I HA 0.330 3.836 4.170 -1.105 0.000 0.289 329 I C -0.796 175.257 176.117 -0.107 0.000 1.026 329 I CA -0.540 60.672 61.300 -0.147 0.000 1.078 329 I CB 2.095 39.961 38.000 -0.223 0.000 1.249 329 I HN 0.606 nan 8.210 nan 0.000 0.429 330 E N 5.869 126.005 120.200 -0.106 0.000 2.246 330 E HA 0.358 4.045 4.350 -1.105 0.000 0.266 330 E C -1.657 174.871 176.600 -0.120 0.000 0.880 330 E CA -0.611 55.733 56.400 -0.094 0.000 0.762 330 E CB 1.834 31.491 29.700 -0.072 0.000 1.180 330 E HN 0.460 nan 8.360 nan 0.000 0.416 331 D N 2.509 122.845 120.400 -0.106 0.000 2.384 331 D HA 0.348 4.325 4.640 -1.105 0.000 0.250 331 D C -1.054 175.187 176.300 -0.097 0.000 1.029 331 D CA -0.367 53.571 54.000 -0.103 0.000 0.990 331 D CB 1.534 42.282 40.800 -0.088 0.000 1.175 331 D HN 0.386 nan 8.370 nan 0.000 0.532 332 D N 0.611 120.962 120.400 -0.083 0.000 2.217 332 D HA 0.444 4.421 4.640 -1.105 0.000 0.243 332 D C 0.009 176.275 176.300 -0.056 0.000 1.054 332 D CA -0.335 53.623 54.000 -0.070 0.000 0.838 332 D CB 1.647 42.420 40.800 -0.044 0.000 1.162 332 D HN 0.306 nan 8.370 nan 0.000 0.472 333 I N -1.762 118.776 120.570 -0.054 0.000 2.828 333 I HA 0.544 4.051 4.170 -1.105 0.000 0.302 333 I C -1.131 174.968 176.117 -0.030 0.000 1.101 333 I CA -1.011 60.264 61.300 -0.041 0.000 1.031 333 I CB 2.300 40.274 38.000 -0.042 0.000 1.231 333 I HN 0.012 nan 8.210 nan 0.000 0.427 334 I N 5.241 125.798 120.570 -0.022 0.000 2.330 334 I HA 0.304 3.811 4.170 -1.105 0.000 0.289 334 I C 0.260 176.368 176.117 -0.016 0.000 1.001 334 I CA -0.760 60.531 61.300 -0.015 0.000 1.193 334 I CB 1.486 39.479 38.000 -0.012 0.000 1.345 334 I HN 0.397 nan 8.210 nan 0.000 0.461 335 V N 6.585 126.491 119.914 -0.014 0.000 2.673 335 V HA 0.162 3.619 4.120 -1.105 0.000 0.303 335 V C 0.932 177.020 176.094 -0.010 0.000 1.046 335 V CA 0.167 62.459 62.300 -0.013 0.000 1.126 335 V CB 0.944 32.760 31.823 -0.012 0.000 0.934 335 V HN 0.968 nan 8.190 nan 0.000 0.487 336 T N 0.308 114.856 114.554 -0.010 0.000 2.926 336 T HA 0.361 4.048 4.350 -1.105 0.000 0.289 336 T C 1.156 175.851 174.700 -0.007 0.000 1.054 336 T CA -0.027 62.068 62.100 -0.008 0.000 1.015 336 T CB 1.643 70.506 68.868 -0.009 0.000 1.167 336 T HN 0.635 nan 8.240 nan 0.000 0.526 337 S N 0.578 116.274 115.700 -0.006 0.000 2.383 337 S HA -0.195 3.612 4.470 -1.105 0.000 0.229 337 S C 1.532 176.128 174.600 -0.006 0.000 1.030 337 S CA 1.516 59.713 58.200 -0.006 0.000 1.002 337 S CB -0.769 62.429 63.200 -0.004 0.000 0.829 337 S HN 0.952 nan 8.310 nan 0.000 0.467 338 E N 0.893 121.088 120.200 -0.007 0.000 2.415 338 E HA 0.508 4.195 4.350 -1.105 0.000 0.197 338 E C 1.038 177.633 176.600 -0.009 0.000 1.007 338 E CA 0.421 56.817 56.400 -0.007 0.000 0.890 338 E CB -0.017 29.678 29.700 -0.007 0.000 0.891 338 E HN 0.535 nan 8.360 nan 0.000 0.496 339 G N -0.100 108.694 108.800 -0.010 0.000 2.725 339 G HA2 0.325 3.622 3.960 -1.105 0.000 0.098 339 G HA3 0.325 3.622 3.960 -1.105 0.000 0.098 339 G C -1.502 173.390 174.900 -0.014 0.000 1.188 339 G CA -0.241 44.851 45.100 -0.013 0.000 1.237 339 G HN 0.393 nan 8.290 nan 0.000 0.596 340 N N -0.959 117.731 118.700 -0.016 0.000 3.046 340 N HA 0.498 4.575 4.740 -1.105 0.000 0.243 340 N C -1.705 173.794 175.510 -0.019 0.000 1.452 340 N CA -0.755 52.284 53.050 -0.018 0.000 0.882 340 N CB 2.407 40.881 38.487 -0.022 0.000 1.425 340 N HN 0.566 nan 8.380 nan 0.000 0.517 341 E N 0.910 121.098 120.200 -0.020 0.000 2.145 341 E HA 0.384 4.070 4.350 -1.105 0.000 0.262 341 E C -1.148 175.437 176.600 -0.024 0.000 0.883 341 E CA -0.919 55.469 56.400 -0.020 0.000 0.748 341 E CB 1.245 30.935 29.700 -0.016 0.000 1.140 341 E HN 0.458 nan 8.360 nan 0.000 0.417 342 V N 6.898 126.795 119.914 -0.027 0.000 2.572 342 V HA 0.025 3.482 4.120 -1.105 0.000 0.291 342 V C 1.268 177.344 176.094 -0.030 0.000 1.039 342 V CA 0.369 62.648 62.300 -0.034 0.000 1.055 342 V CB 0.635 32.435 31.823 -0.038 0.000 0.969 342 V HN 0.757 nan 8.190 nan 0.000 0.482 343 I N 1.436 121.987 120.570 -0.032 0.000 4.139 343 I HA 0.246 3.753 4.170 -1.105 0.000 0.335 343 I C 0.788 176.887 176.117 -0.031 0.000 1.327 343 I CA -0.015 61.269 61.300 -0.026 0.000 1.112 343 I CB 0.664 38.652 38.000 -0.020 0.000 1.058 343 I HN 0.617 nan 8.210 nan 0.000 0.396 344 T N -0.828 113.699 114.554 -0.045 0.000 2.753 344 T HA 0.445 4.131 4.350 -1.105 0.000 0.297 344 T C 0.194 174.860 174.700 -0.057 0.000 0.981 344 T CA -0.645 61.419 62.100 -0.059 0.000 0.956 344 T CB 1.759 70.572 68.868 -0.092 0.000 0.936 344 T HN 0.219 nan 8.240 nan 0.000 0.463 345 K N 1.448 121.826 120.400 -0.036 0.000 2.358 345 K HA 0.223 3.880 4.320 -1.105 0.000 0.197 345 K C 0.542 177.132 176.600 -0.015 0.000 1.025 345 K CA -0.267 56.007 56.287 -0.022 0.000 1.104 345 K CB 0.586 33.084 32.500 -0.003 0.000 0.855 345 K HN 0.489 nan 8.250 nan 0.000 0.531 346 S N 3.436 119.114 115.700 -0.037 0.000 2.558 346 S HA 0.042 3.848 4.470 -1.105 0.000 0.288 346 S C -2.187 172.382 174.600 -0.052 0.000 1.318 346 S CA -0.862 57.319 58.200 -0.031 0.000 1.056 346 S CB 0.145 63.223 63.200 -0.204 0.000 0.853 346 S HN 0.136 nan 8.310 nan 0.000 0.505 347 P HA 0.153 nan 4.420 nan 0.000 0.269 347 P C -0.324 176.979 177.300 0.004 0.000 1.209 347 P CA -0.119 63.005 63.100 0.040 0.000 0.776 347 P CB 0.553 32.314 31.700 0.101 0.000 0.876 348 K N 0.205 120.611 120.400 0.010 0.000 2.374 348 K HA 0.124 3.781 4.320 -1.105 0.000 0.202 348 K C 0.535 177.212 176.600 0.128 0.000 1.040 348 K CA -0.084 56.218 56.287 0.025 0.000 1.085 348 K CB 0.561 33.045 32.500 -0.027 0.000 0.873 348 K HN 0.464 nan 8.250 nan 0.000 0.539 349 E N 1.252 121.510 120.200 0.097 0.000 2.392 349 E HA -0.000 3.686 4.350 -1.105 0.000 0.259 349 E C -0.251 176.362 176.600 0.021 0.000 1.108 349 E CA -0.423 56.035 56.400 0.095 0.000 0.916 349 E CB 0.755 30.478 29.700 0.038 0.000 0.989 349 E HN -0.079 nan 8.360 nan 0.000 0.432 350 L N 2.871 123.974 121.223 -0.200 0.000 2.500 350 L HA 0.104 3.780 4.340 -1.105 0.000 0.272 350 L C -0.342 176.372 176.870 -0.259 0.000 1.149 350 L CA 0.580 55.074 54.840 -0.577 0.000 0.897 350 L CB -0.365 41.173 42.059 -0.869 0.000 1.178 350 L HN 0.338 nan 8.230 nan 0.000 0.473 351 I N 6.812 127.277 120.570 -0.176 0.000 2.315 351 I HA 0.254 3.760 4.170 -1.105 0.000 0.291 351 I C -0.079 175.976 176.117 -0.103 0.000 1.006 351 I CA -0.227 61.023 61.300 -0.083 0.000 1.265 351 I CB 0.776 38.779 38.000 0.005 0.000 1.387 351 I HN 0.473 nan 8.210 nan 0.000 0.475 352 I N 7.546 128.069 120.570 -0.078 0.000 2.307 352 I HA 0.289 3.796 4.170 -1.105 0.000 0.289 352 I C 0.210 176.301 176.117 -0.044 0.000 1.021 352 I CA -0.347 60.920 61.300 -0.055 0.000 1.224 352 I CB 0.575 38.552 38.000 -0.040 0.000 1.376 352 I HN 0.405 nan 8.210 nan 0.000 0.470 353 L N 0.000 121.198 121.223 -0.041 0.000 2.949 353 L HA 0.000 3.677 4.340 -1.105 0.000 0.249 353 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 353 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502