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 2j6r_1_A DATA FIRST_RESID 0 DATA SEQUENCE SWMTGDFNGS VDIGGSITAX XYRQKWEWKV GTGLNGFGNV LNDLTNGGTK DATA SEQUENCE LTITVTGNKP ILLGRTKEAF ATPVTGGVDG IPHIAFTDYE GASVVLRNNX DATA SEQUENCE XXXXKKGLAY FVLPMKNAEG TKVGSVKVNA SYAGVLGRGG VTSADGELLS DATA SEQUENCE LFADGLSSIF YGGLPRGSEL SAGSAAAERT KLFGSLSRND ILGQIQRVNA DATA SEQUENCE NITSLVDVAG SYRENMEYTD GTVVSAAYAL GIANGQTIEA TFNQAVTTST DATA SEQUENCE QWSAPLNVAI TYY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.524 174.600 -0.127 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 1 W N 1.473 122.780 121.300 0.012 0.000 2.736 1 W HA 0.802 5.463 4.660 0.003 0.000 0.335 1 W C -0.169 176.352 176.519 0.004 0.000 1.059 1 W CA -0.841 56.493 57.345 -0.018 0.000 1.226 1 W CB 1.418 30.867 29.460 -0.019 0.000 1.416 1 W HN 0.079 nan 8.180 nan 0.000 0.505 2 M N 2.346 122.061 119.600 0.192 0.000 2.364 2 M HA 0.400 4.882 4.480 0.003 0.000 0.334 2 M C 0.211 176.631 176.300 0.201 0.000 1.107 2 M CA -0.399 55.025 55.300 0.207 0.000 0.988 2 M CB 2.199 35.004 32.600 0.341 0.000 1.673 2 M HN 0.410 nan 8.290 nan 0.000 0.441 3 T N 1.236 115.901 114.554 0.184 0.000 2.884 3 T HA 0.795 5.147 4.350 0.003 0.000 0.277 3 T C 0.490 175.308 174.700 0.196 0.000 0.976 3 T CA 0.844 63.039 62.100 0.159 0.000 0.956 3 T CB 1.073 69.989 68.868 0.079 0.000 1.113 3 T HN 0.969 nan 8.240 nan 0.000 0.554 4 G N 1.591 110.496 108.800 0.174 0.000 2.552 4 G HA2 -0.201 3.761 3.960 0.003 0.000 0.265 4 G HA3 -0.201 3.761 3.960 0.003 0.000 0.265 4 G C -0.648 174.505 174.900 0.422 0.000 1.234 4 G CA 0.195 45.423 45.100 0.214 0.000 0.944 4 G HN 0.744 nan 8.290 nan 0.000 0.568 5 D N 0.985 121.573 120.400 0.314 0.000 2.671 5 D HA 0.389 5.031 4.640 0.003 0.000 0.228 5 D C 0.519 176.921 176.300 0.171 0.000 1.102 5 D CA -0.026 54.113 54.000 0.231 0.000 1.044 5 D CB -0.628 40.252 40.800 0.133 0.000 1.113 5 D HN 0.444 nan 8.370 nan 0.000 0.480 6 F N 1.846 121.839 119.950 0.071 0.000 2.607 6 F HA 0.019 4.548 4.527 0.003 0.000 0.374 6 F C 0.114 175.912 175.800 -0.003 0.000 1.104 6 F CA -0.022 58.004 58.000 0.043 0.000 1.296 6 F CB 0.289 39.328 39.000 0.064 0.000 1.085 6 F HN 0.030 nan 8.300 nan 0.000 0.584 7 N N 3.303 121.469 118.700 -0.891 0.000 2.258 7 N HA 0.786 5.528 4.740 0.003 0.000 0.299 7 N C -0.668 174.153 175.510 -1.148 0.000 1.047 7 N CA -0.734 51.834 53.050 -0.803 0.000 0.814 7 N CB 2.081 40.350 38.487 -0.363 0.000 1.413 7 N HN 0.841 nan 8.380 nan 0.000 0.478 8 G N -0.390 107.952 108.800 -0.764 0.000 2.608 8 G HA2 0.656 4.619 3.960 0.003 0.000 0.291 8 G HA3 0.656 4.619 3.960 0.003 0.000 0.291 8 G C -1.657 173.169 174.900 -0.124 0.000 1.425 8 G CA -0.658 44.195 45.100 -0.412 0.000 0.787 8 G HN 0.593 nan 8.290 nan 0.000 0.484 9 S N -1.754 113.936 115.700 -0.017 0.000 2.556 9 S HA 0.757 5.229 4.470 0.003 0.000 0.271 9 S C -1.500 173.134 174.600 0.057 0.000 1.135 9 S CA -0.771 57.444 58.200 0.025 0.000 0.858 9 S CB 2.011 65.216 63.200 0.008 0.000 1.114 9 S HN 1.128 nan 8.310 nan 0.000 0.468 10 V N 2.220 122.179 119.914 0.075 0.000 2.409 10 V HA 0.424 4.546 4.120 0.003 0.000 0.290 10 V C -0.999 175.142 176.094 0.079 0.000 1.017 10 V CA -0.649 61.700 62.300 0.083 0.000 0.841 10 V CB 1.500 33.391 31.823 0.114 0.000 1.003 10 V HN 0.941 nan 8.190 nan 0.000 0.426 11 D N 4.945 125.372 120.400 0.044 0.000 2.312 11 D HA 0.479 5.121 4.640 0.003 0.000 0.252 11 D C -0.345 175.970 176.300 0.026 0.000 1.150 11 D CA 0.252 54.264 54.000 0.021 0.000 0.870 11 D CB 1.937 42.721 40.800 -0.027 0.000 1.153 11 D HN 0.362 nan 8.370 nan 0.000 0.457 12 I N 1.785 122.381 120.570 0.043 0.000 2.418 12 I HA 0.596 4.768 4.170 0.003 0.000 0.287 12 I C 0.780 176.805 176.117 -0.152 0.000 1.008 12 I CA -0.352 60.991 61.300 0.072 0.000 1.104 12 I CB 1.911 40.044 38.000 0.221 0.000 1.264 12 I HN 0.417 nan 8.210 nan 0.000 0.438 13 G N 3.415 111.967 108.800 -0.413 0.000 2.333 13 G HA2 0.615 4.577 3.960 0.003 0.000 0.288 13 G HA3 0.615 4.577 3.960 0.003 0.000 0.288 13 G C -1.066 173.206 174.900 -1.045 0.000 1.286 13 G CA 0.041 44.309 45.100 -1.385 0.000 0.865 13 G HN 0.954 nan 8.290 nan 0.000 0.506 14 G N -1.456 106.540 108.800 -1.339 0.000 2.348 14 G HA2 0.791 4.753 3.960 0.003 0.000 0.296 14 G HA3 0.791 4.753 3.960 0.003 0.000 0.296 14 G C -0.642 174.111 174.900 -0.245 0.000 1.258 14 G CA 1.041 45.871 45.100 -0.449 0.000 0.868 14 G HN 2.117 nan 8.290 nan 0.000 0.488 15 S N -1.140 114.626 115.700 0.110 0.000 2.568 15 S HA 0.833 5.305 4.470 0.003 0.000 0.293 15 S C -0.882 173.887 174.600 0.282 0.000 1.089 15 S CA -0.734 57.581 58.200 0.191 0.000 0.945 15 S CB 1.960 65.224 63.200 0.106 0.000 1.077 15 S HN 0.729 nan 8.310 nan 0.000 0.485 16 I N 2.158 122.871 120.570 0.237 0.000 2.465 16 I HA 0.495 4.667 4.170 0.003 0.000 0.291 16 I C -0.183 175.983 176.117 0.081 0.000 1.014 16 I CA -0.499 60.890 61.300 0.149 0.000 1.093 16 I CB 2.466 40.510 38.000 0.073 0.000 1.267 16 I HN 0.919 nan 8.210 nan 0.000 0.431 17 T N 2.406 116.999 114.554 0.065 0.000 2.863 17 T HA 0.841 5.193 4.350 0.003 0.000 0.285 17 T C -0.126 174.593 174.700 0.031 0.000 1.009 17 T CA -0.755 61.372 62.100 0.045 0.000 0.989 17 T CB 1.969 70.868 68.868 0.051 0.000 1.004 17 T HN 0.616 nan 8.240 nan 0.000 0.455 22 R N 1.520 121.617 120.500 -0.671 0.000 2.317 22 R HA 0.375 4.717 4.340 0.003 0.000 0.208 22 R C 0.348 176.568 176.300 -0.133 0.000 0.914 22 R CA 0.557 56.442 56.100 -0.358 0.000 1.060 22 R CB -0.465 29.551 30.300 -0.474 0.000 1.015 22 R HN 0.426 nan 8.270 nan 0.000 0.498 23 Q N 0.911 120.654 119.800 -0.095 0.000 2.279 23 Q HA 0.286 4.628 4.340 0.003 0.000 0.256 23 Q C -0.275 175.730 176.000 0.008 0.000 0.937 23 Q CA -0.254 55.555 55.803 0.010 0.000 0.933 23 Q CB 1.894 30.650 28.738 0.029 0.000 1.189 23 Q HN 0.170 nan 8.270 nan 0.000 0.417 24 K N 1.028 121.447 120.400 0.032 0.000 2.380 24 K HA 0.143 4.465 4.320 0.003 0.000 0.198 24 K C -0.285 176.093 176.600 -0.370 0.000 1.070 24 K CA 0.284 56.460 56.287 -0.185 0.000 1.040 24 K CB 0.857 33.192 32.500 -0.275 0.000 0.903 24 K HN 0.477 nan 8.250 nan 0.000 0.549 25 W N 2.170 123.474 121.300 0.007 0.000 2.844 25 W HA 0.278 4.940 4.660 0.003 0.000 0.340 25 W C -0.166 176.269 176.519 -0.140 0.000 1.093 25 W CA -0.748 56.543 57.345 -0.090 0.000 1.212 25 W CB 1.316 30.831 29.460 0.092 0.000 1.422 25 W HN -0.095 nan 8.180 nan 0.000 0.515 26 E N 0.658 120.749 120.200 -0.182 0.000 2.393 26 E HA 0.733 5.085 4.350 0.003 0.000 0.273 26 E C -1.662 174.606 176.600 -0.553 0.000 0.918 26 E CA -1.050 55.242 56.400 -0.181 0.000 0.773 26 E CB 2.200 31.879 29.700 -0.036 0.000 1.275 26 E HN 0.431 nan 8.360 nan 0.000 0.451 27 W N 0.742 122.087 121.300 0.075 0.000 3.083 27 W HA 0.509 5.170 4.660 0.002 0.000 0.333 27 W C -0.829 175.696 176.519 0.010 0.000 1.217 27 W CA -0.619 56.751 57.345 0.042 0.000 1.170 27 W CB 2.048 31.520 29.460 0.020 0.000 1.437 27 W HN 0.714 nan 8.180 nan 0.000 0.557 28 K N -0.572 119.971 120.400 0.239 0.000 2.587 28 K HA 0.752 5.074 4.320 0.003 0.000 0.276 28 K C -1.554 175.101 176.600 0.091 0.000 0.956 28 K CA -1.042 55.314 56.287 0.115 0.000 0.857 28 K CB 1.830 34.352 32.500 0.036 0.000 1.431 28 K HN 0.461 nan 8.250 nan 0.000 0.420 29 V N -1.205 118.730 119.914 0.035 0.000 2.715 29 V HA 0.878 5.000 4.120 0.003 0.000 0.310 29 V C 0.649 176.737 176.094 -0.010 0.000 1.054 29 V CA 0.395 62.705 62.300 0.016 0.000 0.928 29 V CB 0.406 32.229 31.823 0.000 0.000 1.007 29 V HN 1.323 nan 8.190 nan 0.000 0.437 30 G N 3.407 112.204 108.800 -0.005 0.000 2.598 30 G HA2 0.019 3.981 3.960 0.003 0.000 0.269 30 G HA3 0.019 3.981 3.960 0.003 0.000 0.269 30 G C 0.112 174.999 174.900 -0.022 0.000 1.289 30 G CA 0.331 45.423 45.100 -0.014 0.000 0.926 30 G HN 2.519 nan 8.290 nan 0.000 0.567 31 T N -2.676 111.862 114.554 -0.026 0.000 2.949 31 T HA 0.865 5.217 4.350 0.003 0.000 0.300 31 T C 0.288 174.966 174.700 -0.037 0.000 0.988 31 T CA 0.577 62.658 62.100 -0.030 0.000 0.993 31 T CB 1.509 70.371 68.868 -0.010 0.000 0.984 31 T HN 2.508 nan 8.240 nan 0.000 0.442 32 G N 1.231 109.987 108.800 -0.072 0.000 2.500 32 G HA2 0.490 4.452 3.960 0.003 0.000 0.299 32 G HA3 0.490 4.452 3.960 0.003 0.000 0.299 32 G C -0.839 173.980 174.900 -0.135 0.000 1.242 32 G CA -0.955 44.106 45.100 -0.064 0.000 0.859 32 G HN 0.687 nan 8.290 nan 0.000 0.481 33 L N 0.420 121.580 121.223 -0.105 0.000 3.014 33 L HA 0.377 4.719 4.340 0.003 0.000 0.263 33 L C 1.084 177.845 176.870 -0.183 0.000 1.207 33 L CA 0.041 54.826 54.840 -0.090 0.000 1.017 33 L CB 0.613 42.771 42.059 0.164 0.000 1.360 33 L HN 0.374 nan 8.230 nan 0.000 0.560 34 N N 0.020 118.552 118.700 -0.282 0.000 2.200 34 N HA 0.123 4.865 4.740 0.003 0.000 0.224 34 N C 1.139 176.472 175.510 -0.295 0.000 1.179 34 N CA 0.283 53.183 53.050 -0.249 0.000 0.877 34 N CB 0.876 39.268 38.487 -0.159 0.000 1.072 34 N HN 0.132 nan 8.380 nan 0.000 0.519 35 G N -1.022 107.510 108.800 -0.447 0.000 3.519 35 G HA2 0.183 4.145 3.960 0.003 0.000 0.269 35 G HA3 0.183 4.145 3.960 0.003 0.000 0.269 35 G C -0.215 174.542 174.900 -0.239 0.000 1.028 35 G CA -0.359 44.561 45.100 -0.300 0.000 0.809 35 G HN 0.118 nan 8.290 nan 0.000 0.521 36 F N 1.128 121.073 119.950 -0.009 0.000 2.563 36 F HA 0.432 4.961 4.527 0.004 0.000 0.363 36 F C 1.149 177.008 175.800 0.098 0.000 1.123 36 F CA 0.244 58.289 58.000 0.075 0.000 1.307 36 F CB 1.277 40.377 39.000 0.166 0.000 1.115 36 F HN 0.047 nan 8.300 nan 0.000 0.592 37 G N 2.608 111.601 108.800 0.322 0.000 2.683 37 G HA2 0.567 4.529 3.960 0.003 0.000 0.299 37 G HA3 0.567 4.529 3.960 0.003 0.000 0.299 37 G C -1.497 173.533 174.900 0.215 0.000 1.432 37 G CA -0.642 44.593 45.100 0.227 0.000 0.978 37 G HN 0.664 nan 8.290 nan 0.000 0.513 38 N N -0.803 118.020 118.700 0.205 0.000 2.697 38 N HA 0.741 5.483 4.740 0.003 0.000 0.272 38 N C -0.597 174.979 175.510 0.111 0.000 1.381 38 N CA -0.749 52.393 53.050 0.153 0.000 0.797 38 N CB 2.833 41.419 38.487 0.165 0.000 1.523 38 N HN 0.594 nan 8.380 nan 0.000 0.518 39 V N -1.428 118.530 119.914 0.073 0.000 3.074 39 V HA 0.469 4.591 4.120 0.003 0.000 0.314 39 V C 0.935 177.041 176.094 0.021 0.000 1.117 39 V CA -0.845 61.484 62.300 0.050 0.000 1.014 39 V CB 1.206 33.058 31.823 0.049 0.000 1.057 39 V HN 0.659 nan 8.190 nan 0.000 0.438 40 L N 0.509 121.735 121.223 0.006 0.000 2.081 40 L HA -0.180 4.162 4.340 0.003 0.000 0.212 40 L C 2.377 179.237 176.870 -0.018 0.000 1.080 40 L CA 2.555 57.383 54.840 -0.021 0.000 0.754 40 L CB -0.566 41.481 42.059 -0.020 0.000 0.893 40 L HN 0.868 nan 8.230 nan 0.000 0.433 41 N N -0.511 118.188 118.700 -0.001 0.000 2.520 41 N HA -0.149 4.593 4.740 0.003 0.000 0.185 41 N C 0.986 176.494 175.510 -0.004 0.000 1.068 41 N CA 0.360 53.409 53.050 -0.002 0.000 0.911 41 N CB 0.050 38.541 38.487 0.006 0.000 0.961 41 N HN 0.327 nan 8.380 nan 0.000 0.446 42 D N 0.661 121.061 120.400 -0.001 0.000 2.269 42 D HA 0.005 4.647 4.640 0.003 0.000 0.208 42 D C 0.472 176.763 176.300 -0.016 0.000 0.963 42 D CA 0.502 54.501 54.000 -0.002 0.000 0.864 42 D CB 0.137 40.945 40.800 0.012 0.000 0.936 42 D HN 0.231 nan 8.370 nan 0.000 0.505 43 L N 0.894 122.102 121.223 -0.025 0.000 2.426 43 L HA 0.170 4.512 4.340 0.003 0.000 0.271 43 L C 1.153 178.007 176.870 -0.027 0.000 1.169 43 L CA -0.041 54.779 54.840 -0.033 0.000 0.836 43 L CB 1.000 43.025 42.059 -0.057 0.000 1.112 43 L HN -0.023 nan 8.230 nan 0.000 0.465 44 T N -1.685 112.855 114.554 -0.025 0.000 2.905 44 T HA 0.359 4.711 4.350 0.003 0.000 0.283 44 T C 0.123 174.811 174.700 -0.019 0.000 1.031 44 T CA -0.902 61.184 62.100 -0.023 0.000 1.002 44 T CB 1.338 70.189 68.868 -0.028 0.000 1.200 44 T HN 0.679 nan 8.240 nan 0.000 0.560 45 N N 0.418 119.106 118.700 -0.019 0.000 2.727 45 N HA -0.191 4.551 4.740 0.003 0.000 0.251 45 N C 0.757 176.261 175.510 -0.010 0.000 1.040 45 N CA 0.596 53.637 53.050 -0.015 0.000 0.712 45 N CB -1.556 36.921 38.487 -0.016 0.000 0.912 45 N HN 1.689 nan 8.380 nan 0.000 0.545 46 G N -0.786 108.006 108.800 -0.013 0.000 2.246 46 G HA2 -0.035 3.927 3.960 0.003 0.000 0.273 46 G HA3 -0.035 3.927 3.960 0.003 0.000 0.273 46 G C 0.968 175.858 174.900 -0.017 0.000 1.055 46 G CA 0.879 45.972 45.100 -0.013 0.000 0.851 46 G HN 1.597 nan 8.290 nan 0.000 0.500 47 G N -1.653 107.132 108.800 -0.025 0.000 2.176 47 G HA2 -0.003 3.959 3.960 0.003 0.000 0.252 47 G HA3 -0.003 3.959 3.960 0.003 0.000 0.252 47 G C 1.136 176.011 174.900 -0.042 0.000 1.024 47 G CA 1.778 46.850 45.100 -0.046 0.000 0.755 47 G HN 2.322 nan 8.290 nan 0.000 0.507 48 T N -3.794 110.766 114.554 0.011 0.000 2.959 48 T HA 0.450 4.802 4.350 0.003 0.000 0.254 48 T C 0.644 175.438 174.700 0.156 0.000 1.003 48 T CA 0.873 63.028 62.100 0.091 0.000 0.950 48 T CB 0.768 69.676 68.868 0.066 0.000 1.090 48 T HN 0.477 nan 8.240 nan 0.000 0.503 49 K N 0.846 121.285 120.400 0.065 0.000 2.426 49 K HA 0.614 4.936 4.320 0.003 0.000 0.254 49 K C -2.012 174.582 176.600 -0.009 0.000 0.936 49 K CA -1.098 55.200 56.287 0.019 0.000 0.801 49 K CB 1.807 34.286 32.500 -0.034 0.000 1.139 49 K HN 0.146 nan 8.250 nan 0.000 0.424 50 L N 3.260 124.454 121.223 -0.048 0.000 2.333 50 L HA 0.482 4.824 4.340 0.003 0.000 0.280 50 L C -1.224 175.552 176.870 -0.157 0.000 1.004 50 L CA 0.169 54.953 54.840 -0.094 0.000 0.820 50 L CB 1.975 43.966 42.059 -0.112 0.000 1.247 50 L HN 0.584 nan 8.230 nan 0.000 0.416 51 T N 6.544 121.027 114.554 -0.118 0.000 2.770 51 T HA 0.594 4.946 4.350 0.003 0.000 0.283 51 T C -0.166 174.457 174.700 -0.127 0.000 0.988 51 T CA -0.060 61.963 62.100 -0.128 0.000 0.957 51 T CB 0.629 69.439 68.868 -0.097 0.000 0.930 51 T HN 0.410 nan 8.240 nan 0.000 0.443 52 I N 2.826 123.291 120.570 -0.175 0.000 2.354 52 I HA 0.286 4.458 4.170 0.003 0.000 0.292 52 I C 0.317 176.328 176.117 -0.176 0.000 0.989 52 I CA -0.549 60.612 61.300 -0.231 0.000 1.188 52 I CB 1.705 39.407 38.000 -0.496 0.000 1.342 52 I HN 0.488 nan 8.210 nan 0.000 0.457 53 T N 5.869 120.359 114.554 -0.107 0.000 2.738 53 T HA 0.298 4.650 4.350 0.003 0.000 0.298 53 T C 0.086 174.782 174.700 -0.005 0.000 0.962 53 T CA -0.405 61.667 62.100 -0.046 0.000 0.972 53 T CB 0.914 69.771 68.868 -0.018 0.000 0.928 53 T HN 0.150 nan 8.240 nan 0.000 0.474 54 V N 4.468 124.398 119.914 0.027 0.000 2.637 54 V HA 0.177 4.299 4.120 0.003 0.000 0.296 54 V C 0.881 177.045 176.094 0.117 0.000 1.046 54 V CA -0.074 62.299 62.300 0.122 0.000 1.066 54 V CB 1.056 32.972 31.823 0.155 0.000 0.968 54 V HN 0.885 nan 8.190 nan 0.000 0.483 55 T N 4.410 119.051 114.554 0.145 0.000 2.767 55 T HA 0.634 4.986 4.350 0.003 0.000 0.284 55 T C 0.378 175.135 174.700 0.095 0.000 0.973 55 T CA 0.609 62.770 62.100 0.103 0.000 0.996 55 T CB 0.915 69.842 68.868 0.099 0.000 0.927 55 T HN 1.468 nan 8.240 nan 0.000 0.456 56 G N 3.896 112.735 108.800 0.065 0.000 2.795 56 G HA2 -0.192 3.770 3.960 0.003 0.000 0.664 56 G HA3 -0.192 3.770 3.960 0.003 0.000 0.664 56 G C -0.793 174.146 174.900 0.066 0.000 1.381 56 G CA -1.059 44.069 45.100 0.046 0.000 0.853 56 G HN 0.796 nan 8.290 nan 0.000 0.545 57 N N 1.159 119.870 118.700 0.019 0.000 2.485 57 N HA 0.430 5.172 4.740 0.003 0.000 0.243 57 N C -0.374 175.259 175.510 0.204 0.000 0.987 57 N CA -0.688 52.380 53.050 0.029 0.000 0.940 57 N CB 1.112 39.355 38.487 -0.406 0.000 1.122 57 N HN 0.360 nan 8.380 nan 0.000 0.509 58 K N 3.246 123.870 120.400 0.374 0.000 2.263 58 K HA 0.335 4.657 4.320 0.003 0.000 0.272 58 K C -2.524 174.285 176.600 0.349 0.000 1.033 58 K CA -1.842 54.623 56.287 0.297 0.000 0.884 58 K CB 1.563 34.195 32.500 0.220 0.000 1.107 58 K HN 0.356 nan 8.250 nan 0.000 0.460 59 P HA 0.218 nan 4.420 nan 0.000 0.275 59 P C 0.314 177.664 177.300 0.083 0.000 1.227 59 P CA -0.210 63.001 63.100 0.185 0.000 0.781 59 P CB 1.053 32.860 31.700 0.179 0.000 0.906 60 I N 1.740 122.323 120.570 0.022 0.000 2.900 60 I HA 0.107 4.279 4.170 0.003 0.000 0.251 60 I C 0.756 176.934 176.117 0.103 0.000 1.102 60 I CA 0.653 62.000 61.300 0.078 0.000 1.457 60 I CB 0.123 38.179 38.000 0.093 0.000 1.285 60 I HN 0.209 nan 8.210 nan 0.000 0.459 61 L N 1.156 122.449 121.223 0.118 0.000 2.436 61 L HA 0.602 4.944 4.340 0.003 0.000 0.268 61 L C -1.495 175.483 176.870 0.180 0.000 0.974 61 L CA -0.342 54.604 54.840 0.177 0.000 0.826 61 L CB 1.793 44.038 42.059 0.309 0.000 1.291 61 L HN -0.069 nan 8.230 nan 0.000 0.406 62 L N 4.192 125.489 121.223 0.123 0.000 2.381 62 L HA 0.972 5.314 4.340 0.003 0.000 0.268 62 L C 0.109 177.180 176.870 0.336 0.000 0.997 62 L CA -0.636 54.336 54.840 0.221 0.000 0.818 62 L CB 2.105 44.268 42.059 0.172 0.000 1.310 62 L HN 0.775 nan 8.230 nan 0.000 0.416 63 G N 1.487 110.532 108.800 0.409 0.000 2.612 63 G HA2 0.847 4.809 3.960 0.003 0.000 0.298 63 G HA3 0.847 4.809 3.960 0.003 0.000 0.298 63 G C -1.637 173.442 174.900 0.298 0.000 1.336 63 G CA -0.640 44.690 45.100 0.383 0.000 0.953 63 G HN 0.708 nan 8.290 nan 0.000 0.482 64 R N -0.911 119.701 120.500 0.186 0.000 2.663 64 R HA 0.627 4.969 4.340 0.003 0.000 0.267 64 R C -0.502 175.852 176.300 0.090 0.000 1.038 64 R CA -0.841 55.297 56.100 0.063 0.000 0.886 64 R CB 0.780 30.929 30.300 -0.252 0.000 1.249 64 R HN 0.668 nan 8.270 nan 0.000 0.463 65 T N -0.220 114.415 114.554 0.136 0.000 2.930 65 T HA 0.152 4.504 4.350 0.003 0.000 0.306 65 T C 0.793 175.502 174.700 0.015 0.000 1.045 65 T CA -0.604 61.583 62.100 0.145 0.000 1.134 65 T CB 1.240 70.245 68.868 0.228 0.000 0.961 65 T HN 0.655 nan 8.240 nan 0.000 0.545 66 K N 1.517 121.914 120.400 -0.004 0.000 2.155 66 K HA 0.163 4.485 4.320 0.003 0.000 0.203 66 K C 1.211 177.793 176.600 -0.030 0.000 1.052 66 K CA 1.419 57.670 56.287 -0.059 0.000 0.948 66 K CB -0.001 32.457 32.500 -0.069 0.000 0.728 66 K HN 0.929 nan 8.250 nan 0.000 0.448 67 E N 0.313 120.530 120.200 0.027 0.000 2.433 67 E HA 0.606 4.958 4.350 0.003 0.000 0.278 67 E C -1.646 175.052 176.600 0.163 0.000 0.976 67 E CA -0.442 55.992 56.400 0.056 0.000 0.793 67 E CB 0.988 30.707 29.700 0.032 0.000 1.311 67 E HN 0.193 nan 8.360 nan 0.000 0.460 68 A N 0.574 123.466 122.820 0.121 0.000 2.425 68 A HA 0.800 5.122 4.320 0.003 0.000 0.249 68 A C -0.133 177.588 177.584 0.229 0.000 1.084 68 A CA 0.491 52.603 52.037 0.124 0.000 0.781 68 A CB -0.744 18.273 19.000 0.029 0.000 1.019 68 A HN 1.819 nan 8.150 nan 0.000 0.490 69 F N -0.745 119.198 119.950 -0.012 0.000 2.779 69 F HA 0.807 5.336 4.527 0.003 0.000 0.316 69 F C -0.482 175.329 175.800 0.018 0.000 1.164 69 F CA -0.733 57.263 58.000 -0.006 0.000 0.924 69 F CB 0.956 39.946 39.000 -0.016 0.000 1.348 69 F HN 0.902 nan 8.300 nan 0.000 0.467 70 A N 0.699 123.519 122.820 -0.000 0.000 2.454 70 A HA 0.863 5.185 4.320 0.003 0.000 0.302 70 A C -1.105 176.584 177.584 0.174 0.000 1.079 70 A CA -0.595 51.404 52.037 -0.063 0.000 0.731 70 A CB 1.772 20.810 19.000 0.064 0.000 1.299 70 A HN 1.180 nan 8.150 nan 0.000 0.413 71 T N 1.227 115.850 114.554 0.115 0.000 2.942 71 T HA 0.633 4.985 4.350 0.003 0.000 0.327 71 T C -3.077 171.657 174.700 0.057 0.000 1.360 71 T CA -0.910 61.281 62.100 0.152 0.000 1.055 71 T CB 1.611 70.647 68.868 0.280 0.000 1.261 71 T HN 0.371 nan 8.240 nan 0.000 0.485 72 P HA 0.109 nan 4.420 nan 0.000 0.267 72 P C 0.969 178.283 177.300 0.023 0.000 1.200 72 P CA -0.221 62.885 63.100 0.010 0.000 0.772 72 P CB 0.497 32.208 31.700 0.017 0.000 0.855 73 V N 1.351 121.265 119.914 -0.000 0.000 2.332 73 V HA -0.157 3.965 4.120 0.003 0.000 0.248 73 V C 0.992 177.178 176.094 0.154 0.000 1.055 73 V CA 2.002 64.321 62.300 0.032 0.000 1.038 73 V CB -0.969 30.824 31.823 -0.049 0.000 0.651 73 V HN 0.595 nan 8.190 nan 0.000 0.450 74 T N 0.622 115.239 114.554 0.105 0.000 2.744 74 T HA 0.641 4.993 4.350 0.003 0.000 0.291 74 T C 0.187 174.917 174.700 0.051 0.000 0.957 74 T CA 0.476 62.631 62.100 0.091 0.000 1.002 74 T CB 1.121 70.026 68.868 0.062 0.000 0.919 74 T HN 0.677 nan 8.240 nan 0.000 0.468 75 G N 1.177 109.999 108.800 0.038 0.000 2.317 75 G HA2 0.461 4.423 3.960 0.003 0.000 0.293 75 G HA3 0.461 4.423 3.960 0.003 0.000 0.293 75 G C 0.174 175.074 174.900 0.002 0.000 1.287 75 G CA -0.195 44.915 45.100 0.017 0.000 0.850 75 G HN 0.718 nan 8.290 nan 0.000 0.515 76 G N -0.918 107.874 108.800 -0.014 0.000 3.277 76 G HA2 0.454 4.416 3.960 0.003 0.000 0.243 76 G HA3 0.454 4.416 3.960 0.003 0.000 0.243 76 G C 0.356 175.222 174.900 -0.056 0.000 1.107 76 G CA 0.488 45.569 45.100 -0.031 0.000 0.771 76 G HN 0.784 nan 8.290 nan 0.000 0.544 77 V N 1.325 121.205 119.914 -0.057 0.000 2.732 77 V HA 0.136 4.258 4.120 0.003 0.000 0.297 77 V C -0.164 175.833 176.094 -0.161 0.000 1.060 77 V CA -0.674 61.556 62.300 -0.116 0.000 1.038 77 V CB 1.553 33.325 31.823 -0.085 0.000 1.003 77 V HN 0.126 nan 8.190 nan 0.000 0.481 78 D N 3.984 124.174 120.400 -0.350 0.000 2.541 78 D HA 0.163 4.805 4.640 0.003 0.000 0.231 78 D C 1.010 177.099 176.300 -0.353 0.000 1.163 78 D CA 0.485 54.075 54.000 -0.683 0.000 1.077 78 D CB 0.743 40.717 40.800 -1.376 0.000 1.110 78 D HN 0.726 nan 8.370 nan 0.000 0.499 79 G N 0.779 109.578 108.800 -0.003 0.000 2.447 79 G HA2 0.042 4.004 3.960 0.003 0.000 0.211 79 G HA3 0.042 4.004 3.960 0.003 0.000 0.211 79 G C 0.691 175.730 174.900 0.231 0.000 1.184 79 G CA -0.106 45.124 45.100 0.216 0.000 0.813 79 G HN 0.394 nan 8.290 nan 0.000 0.540 80 I N 2.375 123.056 120.570 0.184 0.000 2.405 80 I HA 0.279 4.451 4.170 0.003 0.000 0.280 80 I C -2.600 173.546 176.117 0.049 0.000 1.027 80 I CA -2.084 59.248 61.300 0.053 0.000 1.161 80 I CB 2.510 40.486 38.000 -0.040 0.000 1.300 80 I HN -0.062 nan 8.210 nan 0.000 0.463 81 P HA 0.116 nan 4.420 nan 0.000 0.271 81 P C -0.989 176.305 177.300 -0.011 0.000 1.216 81 P CA 0.204 63.232 63.100 -0.120 0.000 0.771 81 P CB 0.289 31.985 31.700 -0.006 0.000 0.864 82 H N 1.971 120.938 119.070 -0.172 0.000 2.466 82 H HA 0.459 5.017 4.556 0.003 0.000 0.338 82 H C -0.184 175.015 175.328 -0.215 0.000 1.091 82 H CA -0.879 55.115 56.048 -0.091 0.000 1.207 82 H CB 1.132 30.879 29.762 -0.024 0.000 1.466 82 H HN 0.266 nan 8.280 nan 0.000 0.493 83 I N 2.912 123.394 120.570 -0.147 0.000 2.330 83 I HA 0.349 4.521 4.170 0.003 0.000 0.289 83 I C -0.154 175.641 176.117 -0.537 0.000 1.001 83 I CA -0.430 60.623 61.300 -0.412 0.000 1.193 83 I CB 1.260 38.917 38.000 -0.572 0.000 1.345 83 I HN 0.566 nan 8.210 nan 0.000 0.461 84 A N 7.062 129.584 122.820 -0.496 0.000 2.304 84 A HA 0.801 5.123 4.320 0.003 0.000 0.323 84 A C -1.037 176.246 177.584 -0.502 0.000 1.195 84 A CA -0.266 51.533 52.037 -0.396 0.000 0.826 84 A CB 0.337 19.215 19.000 -0.203 0.000 1.184 84 A HN 0.513 nan 8.150 nan 0.000 0.496 85 F N 1.401 121.268 119.950 -0.138 0.000 2.458 85 F HA 0.637 5.166 4.527 0.003 0.000 0.336 85 F C 0.892 176.622 175.800 -0.117 0.000 1.114 85 F CA -0.077 57.833 58.000 -0.151 0.000 0.987 85 F CB 2.571 41.435 39.000 -0.226 0.000 1.130 85 F HN 0.636 nan 8.300 nan 0.000 0.458 86 T N -1.318 113.294 114.554 0.096 0.000 2.906 86 T HA 0.606 4.958 4.350 0.003 0.000 0.295 86 T C -0.875 173.852 174.700 0.045 0.000 1.075 86 T CA -1.041 61.083 62.100 0.040 0.000 1.005 86 T CB 2.095 70.964 68.868 0.002 0.000 1.136 86 T HN 0.442 nan 8.240 nan 0.000 0.498 87 D N -0.096 120.313 120.400 0.016 0.000 2.506 87 D HA 0.151 4.793 4.640 0.003 0.000 0.272 87 D C 1.222 177.539 176.300 0.028 0.000 1.214 87 D CA -0.960 53.056 54.000 0.027 0.000 1.067 87 D CB -0.014 40.766 40.800 -0.032 0.000 1.117 87 D HN 0.709 nan 8.370 nan 0.000 0.578 88 Y N -1.988 118.337 120.300 0.042 0.000 2.574 88 Y HA 0.161 4.713 4.550 0.003 0.000 0.294 88 Y C 1.066 176.979 175.900 0.023 0.000 1.142 88 Y CA 0.761 58.879 58.100 0.031 0.000 1.314 88 Y CB -0.413 38.069 38.460 0.037 0.000 0.991 88 Y HN 0.350 nan 8.280 nan 0.000 0.555 89 E N 0.188 120.169 120.200 -0.366 0.000 2.481 89 E HA 0.231 4.583 4.350 0.003 0.000 0.198 89 E C 1.401 177.932 176.600 -0.116 0.000 1.027 89 E CA 0.282 56.527 56.400 -0.258 0.000 0.900 89 E CB 0.277 29.742 29.700 -0.392 0.000 0.993 89 E HN 0.676 nan 8.360 nan 0.000 0.482 90 G N 1.508 110.262 108.800 -0.077 0.000 2.159 90 G HA2 -0.327 3.635 3.960 0.003 0.000 0.256 90 G HA3 -0.327 3.635 3.960 0.003 0.000 0.256 90 G C 0.366 175.237 174.900 -0.048 0.000 0.977 90 G CA 0.154 45.228 45.100 -0.044 0.000 0.652 90 G HN 0.451 nan 8.290 nan 0.000 0.531 91 A N 0.104 122.883 122.820 -0.068 0.000 2.322 91 A HA 0.783 5.105 4.320 0.003 0.000 0.269 91 A C 1.013 178.578 177.584 -0.031 0.000 1.094 91 A CA 0.965 52.971 52.037 -0.052 0.000 0.807 91 A CB 0.735 19.695 19.000 -0.066 0.000 1.047 91 A HN 1.859 nan 8.150 nan 0.000 0.487 92 S N 0.938 116.624 115.700 -0.022 0.000 2.546 92 S HA 0.284 4.756 4.470 0.003 0.000 0.290 92 S C -0.125 174.476 174.600 0.002 0.000 1.290 92 S CA -0.190 58.004 58.200 -0.009 0.000 1.069 92 S CB -0.296 62.893 63.200 -0.018 0.000 0.846 92 S HN 0.794 nan 8.310 nan 0.000 0.495 93 V N 5.708 125.638 119.914 0.026 0.000 2.513 93 V HA 0.548 4.670 4.120 0.003 0.000 0.299 93 V C -0.286 175.801 176.094 -0.012 0.000 1.035 93 V CA -0.715 61.590 62.300 0.010 0.000 0.889 93 V CB 1.897 33.714 31.823 -0.010 0.000 0.988 93 V HN 0.801 nan 8.190 nan 0.000 0.440 94 V N 5.240 125.122 119.914 -0.054 0.000 2.495 94 V HA 0.415 4.537 4.120 0.003 0.000 0.298 94 V C -0.367 175.620 176.094 -0.178 0.000 1.031 94 V CA -0.723 61.521 62.300 -0.093 0.000 0.871 94 V CB 1.791 33.562 31.823 -0.086 0.000 0.988 94 V HN 0.653 nan 8.190 nan 0.000 0.432 95 L N 6.613 127.700 121.223 -0.225 0.000 2.315 95 L HA 0.443 4.785 4.340 0.003 0.000 0.283 95 L C 0.287 176.987 176.870 -0.283 0.000 1.089 95 L CA 0.627 55.307 54.840 -0.267 0.000 0.833 95 L CB 0.076 41.969 42.059 -0.278 0.000 1.170 95 L HN 0.585 nan 8.230 nan 0.000 0.442 96 R N 3.967 124.218 120.500 -0.415 0.000 2.637 96 R HA 0.379 4.721 4.340 0.003 0.000 0.291 96 R C -0.409 175.744 176.300 -0.245 0.000 0.963 96 R CA -0.864 54.981 56.100 -0.426 0.000 0.901 96 R CB 1.327 31.168 30.300 -0.764 0.000 1.160 96 R HN 0.638 nan 8.270 nan 0.000 0.457 97 N N 1.552 120.220 118.700 -0.054 0.000 2.479 97 N HA -0.011 4.731 4.740 0.003 0.000 0.257 97 N C -0.346 175.278 175.510 0.191 0.000 1.232 97 N CA -0.179 52.932 53.050 0.101 0.000 0.920 97 N CB 0.593 39.144 38.487 0.106 0.000 1.105 97 N HN 0.503 nan 8.380 nan 0.000 0.444 105 K N 0.059 120.445 120.400 -0.024 0.000 2.358 105 K HA 0.119 4.441 4.320 0.003 0.000 0.200 105 K C 0.811 177.346 176.600 -0.108 0.000 1.030 105 K CA 0.397 56.660 56.287 -0.040 0.000 1.097 105 K CB 1.188 33.682 32.500 -0.009 0.000 0.862 105 K HN 0.534 nan 8.250 nan 0.000 0.534 106 G N 2.614 111.301 108.800 -0.188 0.000 2.305 106 G HA2 -0.269 3.693 3.960 0.003 0.000 0.287 106 G HA3 -0.269 3.693 3.960 0.003 0.000 0.287 106 G C -0.029 174.676 174.900 -0.325 0.000 1.036 106 G CA 0.175 44.946 45.100 -0.549 0.000 0.887 106 G HN 0.170 nan 8.290 nan 0.000 0.505 107 L N -0.468 120.752 121.223 -0.005 0.000 2.375 107 L HA 0.728 5.070 4.340 0.003 0.000 0.271 107 L C 0.708 177.759 176.870 0.300 0.000 1.107 107 L CA 0.000 54.920 54.840 0.133 0.000 0.806 107 L CB 1.497 43.616 42.059 0.101 0.000 1.146 107 L HN 0.446 nan 8.230 nan 0.000 0.447 108 A N 2.249 125.244 122.820 0.291 0.000 2.583 108 A HA 0.840 5.162 4.320 0.003 0.000 0.289 108 A C -1.737 175.983 177.584 0.227 0.000 1.151 108 A CA -0.458 51.723 52.037 0.239 0.000 0.695 108 A CB 1.861 20.964 19.000 0.173 0.000 1.290 108 A HN 0.681 nan 8.150 nan 0.000 0.419 109 Y N -1.831 118.493 120.300 0.041 0.000 2.588 109 Y HA 0.836 5.388 4.550 0.003 0.000 0.343 109 Y C -1.147 174.769 175.900 0.027 0.000 1.065 109 Y CA -1.890 56.184 58.100 -0.044 0.000 1.038 109 Y CB 1.167 39.576 38.460 -0.085 0.000 1.297 109 Y HN 1.121 nan 8.280 nan 0.000 0.467 110 F N -0.206 119.726 119.950 -0.030 0.000 2.588 110 F HA 0.854 5.383 4.527 0.003 0.000 0.310 110 F C -2.083 173.745 175.800 0.045 0.000 1.082 110 F CA -1.582 56.337 58.000 -0.134 0.000 0.929 110 F CB 1.523 40.365 39.000 -0.263 0.000 1.254 110 F HN 0.417 nan 8.300 nan 0.000 0.455 111 V N 4.352 124.378 119.914 0.186 0.000 2.459 111 V HA 0.740 4.862 4.120 0.003 0.000 0.295 111 V C -0.267 175.920 176.094 0.154 0.000 1.029 111 V CA -0.738 61.638 62.300 0.128 0.000 0.874 111 V CB 1.536 33.434 31.823 0.126 0.000 0.985 111 V HN 0.936 nan 8.190 nan 0.000 0.438 112 L N 3.390 124.695 121.223 0.135 0.000 2.465 112 L HA 0.820 5.162 4.340 0.003 0.000 0.257 112 L C -2.947 173.993 176.870 0.116 0.000 0.988 112 L CA -2.002 52.922 54.840 0.140 0.000 0.827 112 L CB 2.750 44.939 42.059 0.218 0.000 1.397 112 L HN 0.353 nan 8.230 nan 0.000 0.410 113 P HA 0.250 nan 4.420 nan 0.000 0.272 113 P C -1.171 176.309 177.300 0.299 0.000 1.223 113 P CA -0.290 62.898 63.100 0.147 0.000 0.784 113 P CB 1.221 32.971 31.700 0.083 0.000 0.923 114 M N 0.821 120.566 119.600 0.242 0.000 2.598 114 M HA 0.675 5.157 4.480 0.003 0.000 0.317 114 M C -0.391 176.026 176.300 0.194 0.000 1.179 114 M CA -0.761 54.682 55.300 0.239 0.000 0.936 114 M CB 2.850 35.566 32.600 0.194 0.000 1.713 114 M HN 0.175 nan 8.290 nan 0.000 0.460 115 K N 0.393 120.812 120.400 0.031 0.000 2.340 115 K HA 0.642 4.964 4.320 0.003 0.000 0.244 115 K C -1.165 175.459 176.600 0.039 0.000 0.973 115 K CA -1.013 55.249 56.287 -0.042 0.000 0.828 115 K CB 1.231 33.491 32.500 -0.400 0.000 1.226 115 K HN 0.813 nan 8.250 nan 0.000 0.437 116 N N 0.197 118.938 118.700 0.069 0.000 2.495 116 N HA 0.186 4.928 4.740 0.003 0.000 0.294 116 N C 0.726 176.248 175.510 0.020 0.000 1.276 116 N CA -0.232 52.875 53.050 0.095 0.000 0.973 116 N CB -0.015 38.545 38.487 0.123 0.000 1.143 116 N HN 0.660 nan 8.380 nan 0.000 0.589 117 A N -0.979 121.857 122.820 0.026 0.000 2.067 117 A HA -0.075 4.247 4.320 0.003 0.000 0.219 117 A C 1.406 178.983 177.584 -0.011 0.000 1.158 117 A CA 1.173 53.207 52.037 -0.005 0.000 0.661 117 A CB -0.721 18.280 19.000 0.002 0.000 0.801 117 A HN 0.730 nan 8.150 nan 0.000 0.452 118 E N -1.471 118.731 120.200 0.004 0.000 2.478 118 E HA 0.292 4.644 4.350 0.003 0.000 0.194 118 E C 1.246 177.846 176.600 0.001 0.000 1.045 118 E CA 0.757 57.161 56.400 0.006 0.000 0.868 118 E CB -0.008 29.703 29.700 0.019 0.000 0.885 118 E HN 0.708 nan 8.360 nan 0.000 0.505 119 G N 0.287 109.076 108.800 -0.018 0.000 2.157 119 G HA2 -0.259 3.703 3.960 0.003 0.000 0.239 119 G HA3 -0.259 3.703 3.960 0.003 0.000 0.239 119 G C 0.371 175.278 174.900 0.013 0.000 0.982 119 G CA 0.288 45.362 45.100 -0.043 0.000 0.650 119 G HN 0.250 nan 8.290 nan 0.000 0.527 120 T N 1.039 115.617 114.554 0.040 0.000 2.869 120 T HA 0.421 4.773 4.350 0.003 0.000 0.295 120 T C 0.520 175.287 174.700 0.112 0.000 0.987 120 T CA 0.076 62.225 62.100 0.082 0.000 1.109 120 T CB 1.684 70.595 68.868 0.073 0.000 0.932 120 T HN 0.442 nan 8.240 nan 0.000 0.518 121 K N 2.301 122.800 120.400 0.164 0.000 2.412 121 K HA 0.203 4.525 4.320 0.003 0.000 0.281 121 K C 0.870 177.556 176.600 0.143 0.000 1.027 121 K CA -0.261 56.144 56.287 0.196 0.000 0.989 121 K CB 0.322 32.943 32.500 0.200 0.000 0.935 121 K HN 0.505 nan 8.250 nan 0.000 0.475 122 V N 0.438 120.439 119.914 0.144 0.000 3.502 122 V HA 0.483 4.605 4.120 0.003 0.000 0.288 122 V C 0.544 176.688 176.094 0.084 0.000 1.461 122 V CA 0.532 62.929 62.300 0.163 0.000 1.029 122 V CB -0.042 31.952 31.823 0.285 0.000 0.843 122 V HN 0.949 nan 8.190 nan 0.000 0.438 123 G N 0.748 109.549 108.800 0.002 0.000 2.398 123 G HA2 0.436 4.398 3.960 0.003 0.000 0.251 123 G HA3 0.436 4.398 3.960 0.003 0.000 0.251 123 G C -0.825 174.023 174.900 -0.086 0.000 1.277 123 G CA 0.160 45.210 45.100 -0.083 0.000 0.927 123 G HN 1.278 nan 8.290 nan 0.000 0.477 124 S N -1.552 114.058 115.700 -0.151 0.000 2.599 124 S HA 0.827 5.299 4.470 0.003 0.000 0.287 124 S C -1.143 173.359 174.600 -0.163 0.000 1.105 124 S CA -0.626 57.517 58.200 -0.095 0.000 0.899 124 S CB 2.085 65.255 63.200 -0.049 0.000 1.100 124 S HN 1.414 nan 8.310 nan 0.000 0.482 125 V N 1.701 121.565 119.914 -0.083 0.000 2.540 125 V HA 0.577 4.699 4.120 0.003 0.000 0.302 125 V C -0.318 175.721 176.094 -0.093 0.000 1.035 125 V CA -0.720 61.514 62.300 -0.110 0.000 0.873 125 V CB 1.745 33.576 31.823 0.012 0.000 0.992 125 V HN 0.997 nan 8.190 nan 0.000 0.428 126 K N 3.650 123.964 120.400 -0.144 0.000 2.265 126 K HA 0.695 5.017 4.320 0.003 0.000 0.267 126 K C -1.387 175.068 176.600 -0.241 0.000 0.994 126 K CA -0.435 55.757 56.287 -0.157 0.000 0.860 126 K CB 1.707 34.121 32.500 -0.144 0.000 1.099 126 K HN 0.495 nan 8.250 nan 0.000 0.448 127 V N 4.792 124.437 119.914 -0.448 0.000 2.370 127 V HA 0.222 4.344 4.120 0.003 0.000 0.283 127 V C -0.250 175.626 176.094 -0.363 0.000 1.023 127 V CA -1.060 60.925 62.300 -0.524 0.000 0.857 127 V CB 1.313 32.511 31.823 -1.040 0.000 0.985 127 V HN 0.797 nan 8.190 nan 0.000 0.443 128 N N 3.494 122.099 118.700 -0.158 0.000 2.472 128 N HA 0.710 5.452 4.740 0.003 0.000 0.277 128 N C -0.155 175.358 175.510 0.005 0.000 1.081 128 N CA 0.059 53.087 53.050 -0.036 0.000 0.973 128 N CB 2.156 40.630 38.487 -0.021 0.000 1.105 128 N HN 0.871 nan 8.380 nan 0.000 0.470 129 A N 1.085 123.948 122.820 0.072 0.000 2.564 129 A HA 0.778 5.100 4.320 0.003 0.000 0.288 129 A C -0.889 176.769 177.584 0.123 0.000 1.164 129 A CA -0.574 51.521 52.037 0.097 0.000 0.712 129 A CB 1.280 20.366 19.000 0.143 0.000 1.303 129 A HN 0.452 nan 8.150 nan 0.000 0.418 130 S N -0.303 115.438 115.700 0.070 0.000 2.538 130 S HA 0.746 5.218 4.470 0.003 0.000 0.288 130 S C -1.400 173.192 174.600 -0.014 0.000 1.108 130 S CA -0.337 57.897 58.200 0.056 0.000 0.971 130 S CB 1.197 64.470 63.200 0.122 0.000 1.041 130 S HN 1.042 nan 8.310 nan 0.000 0.483 131 Y N -0.335 119.911 120.300 -0.089 0.000 2.581 131 Y HA 0.931 5.482 4.550 0.003 0.000 0.345 131 Y C -0.846 174.977 175.900 -0.128 0.000 1.036 131 Y CA -1.454 56.535 58.100 -0.185 0.000 1.042 131 Y CB 0.995 39.387 38.460 -0.114 0.000 1.289 131 Y HN 0.790 nan 8.280 nan 0.000 0.471 132 A N 1.029 123.742 122.820 -0.179 0.000 2.547 132 A HA 0.806 5.128 4.320 0.003 0.000 0.297 132 A C -0.928 176.587 177.584 -0.115 0.000 1.056 132 A CA -0.334 51.628 52.037 -0.125 0.000 0.688 132 A CB 1.221 20.164 19.000 -0.094 0.000 1.282 132 A HN 1.645 nan 8.150 nan 0.000 0.400 133 G N -0.361 108.486 108.800 0.078 0.000 2.513 133 G HA2 0.698 4.660 3.960 0.003 0.000 0.317 133 G HA3 0.698 4.660 3.960 0.003 0.000 0.317 133 G C -1.431 173.578 174.900 0.182 0.000 1.277 133 G CA -0.531 44.654 45.100 0.142 0.000 0.955 133 G HN 1.702 nan 8.290 nan 0.000 0.484 134 V N 2.729 122.763 119.914 0.200 0.000 2.971 134 V HA 0.830 4.952 4.120 0.003 0.000 0.309 134 V C -1.369 174.845 176.094 0.200 0.000 1.130 134 V CA -0.723 61.680 62.300 0.171 0.000 0.964 134 V CB 2.098 33.983 31.823 0.103 0.000 1.029 134 V HN 1.154 nan 8.190 nan 0.000 0.427 135 L N 3.967 125.276 121.223 0.143 0.000 2.415 135 L HA 1.120 5.462 4.340 0.003 0.000 0.256 135 L C -0.151 176.743 176.870 0.040 0.000 1.010 135 L CA -0.231 54.668 54.840 0.099 0.000 0.826 135 L CB 1.695 43.803 42.059 0.082 0.000 1.405 135 L HN 0.753 nan 8.230 nan 0.000 0.410 136 G N 0.337 109.144 108.800 0.011 0.000 2.400 136 G HA2 0.765 4.727 3.960 0.003 0.000 0.333 136 G HA3 0.765 4.727 3.960 0.003 0.000 0.333 136 G C -1.475 173.383 174.900 -0.069 0.000 1.143 136 G CA -0.822 44.262 45.100 -0.026 0.000 0.914 136 G HN 0.877 nan 8.290 nan 0.000 0.480 137 R N 0.299 120.735 120.500 -0.106 0.000 2.651 137 R HA 0.665 5.007 4.340 0.003 0.000 0.278 137 R C -0.855 175.343 176.300 -0.171 0.000 1.010 137 R CA -0.603 55.389 56.100 -0.179 0.000 0.896 137 R CB 2.192 32.348 30.300 -0.241 0.000 1.211 137 R HN 0.908 nan 8.270 nan 0.000 0.456 138 G N 0.898 109.583 108.800 -0.192 0.000 2.766 138 G HA2 0.519 4.481 3.960 0.003 0.000 0.297 138 G HA3 0.519 4.481 3.960 0.003 0.000 0.297 138 G C -1.079 173.727 174.900 -0.157 0.000 1.431 138 G CA -0.442 44.571 45.100 -0.146 0.000 1.042 138 G HN 0.750 nan 8.290 nan 0.000 0.542 139 G N -1.057 107.664 108.800 -0.132 0.000 2.702 139 G HA2 0.605 4.567 3.960 0.003 0.000 0.254 139 G HA3 0.605 4.567 3.960 0.003 0.000 0.254 139 G C 0.970 175.827 174.900 -0.071 0.000 1.380 139 G CA 0.321 45.354 45.100 -0.111 0.000 1.042 139 G HN 1.537 nan 8.290 nan 0.000 0.557 140 V N -2.485 117.397 119.914 -0.053 0.000 3.621 140 V HA 0.214 4.336 4.120 0.003 0.000 0.285 140 V C 1.666 177.742 176.094 -0.030 0.000 1.346 140 V CA 1.565 63.843 62.300 -0.036 0.000 1.104 140 V CB -0.200 31.607 31.823 -0.026 0.000 0.913 140 V HN 0.811 nan 8.190 nan 0.000 0.432 141 T N -3.259 111.275 114.554 -0.033 0.000 3.026 141 T HA 0.228 4.580 4.350 0.003 0.000 0.245 141 T C 1.136 175.820 174.700 -0.027 0.000 1.004 141 T CA 0.856 62.940 62.100 -0.026 0.000 1.069 141 T CB 0.121 68.976 68.868 -0.022 0.000 1.005 141 T HN 0.495 nan 8.240 nan 0.000 0.472 142 S N 0.080 115.760 115.700 -0.033 0.000 2.646 142 S HA 0.690 5.162 4.470 0.003 0.000 0.276 142 S C 1.380 175.961 174.600 -0.031 0.000 1.222 142 S CA -0.176 58.005 58.200 -0.031 0.000 1.014 142 S CB 1.113 64.292 63.200 -0.036 0.000 0.991 142 S HN 0.534 nan 8.310 nan 0.000 0.533 143 A N 2.033 124.837 122.820 -0.026 0.000 2.169 143 A HA 0.218 4.540 4.320 0.003 0.000 0.212 143 A C 0.043 177.610 177.584 -0.029 0.000 1.153 143 A CA 0.425 52.447 52.037 -0.025 0.000 0.756 143 A CB -0.260 18.729 19.000 -0.019 0.000 0.813 143 A HN 0.769 nan 8.150 nan 0.000 0.471 144 D N -0.566 119.814 120.400 -0.033 0.000 2.217 144 D HA 0.529 5.171 4.640 0.003 0.000 0.243 144 D C 0.385 176.655 176.300 -0.050 0.000 1.054 144 D CA 0.217 54.195 54.000 -0.036 0.000 0.838 144 D CB 1.680 42.461 40.800 -0.032 0.000 1.162 144 D HN 0.183 nan 8.370 nan 0.000 0.472 145 G N 0.900 109.668 108.800 -0.054 0.000 2.938 145 G HA2 0.593 4.555 3.960 0.003 0.000 0.258 145 G HA3 0.593 4.555 3.960 0.003 0.000 0.258 145 G C -0.723 174.135 174.900 -0.069 0.000 1.356 145 G CA -0.442 44.614 45.100 -0.073 0.000 1.052 145 G HN 0.269 nan 8.290 nan 0.000 0.550 146 E N -1.470 118.680 120.200 -0.083 0.000 2.288 146 E HA 0.570 4.922 4.350 0.003 0.000 0.268 146 E C -1.394 175.171 176.600 -0.058 0.000 0.885 146 E CA -0.584 55.768 56.400 -0.079 0.000 0.767 146 E CB 2.671 32.299 29.700 -0.121 0.000 1.220 146 E HN 0.320 nan 8.360 nan 0.000 0.427 147 L N 3.163 124.366 121.223 -0.032 0.000 2.325 147 L HA 0.531 4.873 4.340 0.003 0.000 0.281 147 L C -1.830 175.053 176.870 0.022 0.000 1.004 147 L CA -0.292 54.547 54.840 -0.002 0.000 0.823 147 L CB 0.595 42.661 42.059 0.011 0.000 1.236 147 L HN 0.496 nan 8.230 nan 0.000 0.415 148 L N 3.537 124.788 121.223 0.046 0.000 2.365 148 L HA 0.551 4.893 4.340 0.003 0.000 0.273 148 L C 0.089 177.065 176.870 0.176 0.000 1.000 148 L CA -0.644 54.266 54.840 0.117 0.000 0.819 148 L CB 1.991 44.092 42.059 0.071 0.000 1.284 148 L HN 0.587 nan 8.230 nan 0.000 0.418 149 S N 2.754 118.592 115.700 0.230 0.000 2.562 149 S HA 0.698 5.170 4.470 0.003 0.000 0.275 149 S C -0.502 174.244 174.600 0.242 0.000 1.281 149 S CA -0.447 57.872 58.200 0.199 0.000 1.045 149 S CB 0.494 63.786 63.200 0.153 0.000 0.962 149 S HN 0.416 nan 8.310 nan 0.000 0.503 150 L N 4.587 125.946 121.223 0.227 0.000 2.342 150 L HA 0.691 5.033 4.340 0.003 0.000 0.271 150 L C -0.403 176.644 176.870 0.296 0.000 1.008 150 L CA -0.995 53.968 54.840 0.204 0.000 0.818 150 L CB 1.501 43.710 42.059 0.250 0.000 1.296 150 L HN 0.756 nan 8.230 nan 0.000 0.427 151 F N 0.378 120.459 119.950 0.218 0.000 2.631 151 F HA 0.975 5.504 4.527 0.003 0.000 0.350 151 F C -0.510 175.431 175.800 0.234 0.000 1.080 151 F CA -1.258 56.879 58.000 0.228 0.000 1.026 151 F CB 1.665 40.758 39.000 0.154 0.000 1.347 151 F HN 0.392 nan 8.300 nan 0.000 0.501 152 A N 1.133 124.238 122.820 0.476 0.000 2.466 152 A HA 0.507 4.829 4.320 0.003 0.000 0.284 152 A C -1.364 176.531 177.584 0.518 0.000 1.049 152 A CA -0.334 51.918 52.037 0.359 0.000 0.760 152 A CB 0.552 19.762 19.000 0.350 0.000 1.274 152 A HN 0.874 nan 8.150 nan 0.000 0.412 153 D N 1.398 122.058 120.400 0.433 0.000 2.540 153 D HA 0.411 5.053 4.640 0.003 0.000 0.229 153 D C 0.417 176.783 176.300 0.109 0.000 1.250 153 D CA 0.592 54.825 54.000 0.389 0.000 0.817 153 D CB 0.534 41.530 40.800 0.326 0.000 1.060 153 D HN 0.874 nan 8.370 nan 0.000 0.508 154 G N -0.389 108.227 108.800 -0.306 0.000 2.684 154 G HA2 0.383 4.345 3.960 0.003 0.000 0.290 154 G HA3 0.383 4.345 3.960 0.003 0.000 0.290 154 G C 0.380 174.628 174.900 -1.086 0.000 1.425 154 G CA -0.878 43.818 45.100 -0.673 0.000 0.822 154 G HN 0.045 nan 8.290 nan 0.000 0.482 155 L N 0.389 121.138 121.223 -0.790 0.000 2.127 155 L HA -0.087 4.255 4.340 0.003 0.000 0.211 155 L C 2.558 179.332 176.870 -0.161 0.000 1.089 155 L CA 1.857 56.458 54.840 -0.398 0.000 0.757 155 L CB -0.174 41.907 42.059 0.037 0.000 0.899 155 L HN 0.575 nan 8.230 nan 0.000 0.434 156 S N -2.457 113.002 115.700 -0.402 0.000 2.679 156 S HA 0.168 4.640 4.470 0.003 0.000 0.233 156 S C 0.514 174.927 174.600 -0.312 0.000 0.951 156 S CA -0.629 57.228 58.200 -0.572 0.000 0.973 156 S CB 0.046 62.860 63.200 -0.643 0.000 0.778 156 S HN 0.122 nan 8.310 nan 0.000 0.477 157 S N 3.026 118.604 115.700 -0.202 0.000 2.442 157 S HA 0.498 4.970 4.470 0.003 0.000 0.297 157 S C 0.450 175.025 174.600 -0.041 0.000 1.131 157 S CA -0.975 57.155 58.200 -0.116 0.000 1.092 157 S CB 0.624 63.794 63.200 -0.049 0.000 0.998 157 S HN 0.641 nan 8.310 nan 0.000 0.478 158 I N 0.559 121.037 120.570 -0.153 0.000 2.775 158 I HA 0.167 4.339 4.170 0.003 0.000 0.290 158 I C -0.350 175.629 176.117 -0.230 0.000 1.203 158 I CA -0.094 60.998 61.300 -0.346 0.000 1.433 158 I CB -0.492 37.111 38.000 -0.662 0.000 1.354 158 I HN 0.735 nan 8.210 nan 0.000 0.579 159 F N 3.191 123.205 119.950 0.106 0.000 2.884 159 F HA -0.262 4.267 4.527 0.003 0.000 0.294 159 F C 0.461 176.298 175.800 0.062 0.000 0.723 159 F CA 0.366 58.371 58.000 0.009 0.000 1.294 159 F CB -3.140 35.889 39.000 0.049 0.000 1.551 159 F HN 0.686 nan 8.300 nan 0.000 0.363 160 Y N 1.713 122.091 120.300 0.130 0.000 2.881 160 Y HA 0.295 4.847 4.550 0.003 0.000 0.335 160 Y C 1.392 177.278 175.900 -0.023 0.000 1.263 160 Y CA 1.599 59.729 58.100 0.050 0.000 1.572 160 Y CB 0.373 38.821 38.460 -0.021 0.000 1.237 160 Y HN 0.546 nan 8.280 nan 0.000 0.568 161 G N 3.153 111.651 108.800 -0.502 0.000 2.279 161 G HA2 -0.250 3.712 3.960 0.003 0.000 0.223 161 G HA3 -0.250 3.712 3.960 0.003 0.000 0.223 161 G C 0.978 175.833 174.900 -0.074 0.000 1.015 161 G CA 0.175 45.049 45.100 -0.376 0.000 0.621 161 G HN 1.445 nan 8.290 nan 0.000 0.506 162 G N -0.303 108.488 108.800 -0.016 0.000 3.192 162 G HA2 0.522 4.484 3.960 0.003 0.000 0.239 162 G HA3 0.522 4.484 3.960 0.003 0.000 0.239 162 G C 0.454 175.476 174.900 0.203 0.000 1.084 162 G CA 0.277 45.465 45.100 0.146 0.000 0.784 162 G HN 0.640 nan 8.290 nan 0.000 0.540 163 L N 2.241 123.536 121.223 0.121 0.000 2.502 163 L HA 0.300 4.642 4.340 0.003 0.000 0.249 163 L C -2.542 174.379 176.870 0.086 0.000 1.446 163 L CA -1.691 53.231 54.840 0.137 0.000 0.887 163 L CB 1.924 44.236 42.059 0.422 0.000 1.126 163 L HN -0.126 nan 8.230 nan 0.000 0.509 164 P HA -0.026 nan 4.420 nan 0.000 0.264 164 P C -0.410 176.971 177.300 0.135 0.000 1.193 164 P CA 0.111 63.188 63.100 -0.038 0.000 0.763 164 P CB 0.616 32.225 31.700 -0.152 0.000 0.810 165 R N 2.178 122.747 120.500 0.116 0.000 2.308 165 R HA 0.470 4.812 4.340 0.003 0.000 0.305 165 R C 0.933 177.221 176.300 -0.020 0.000 1.053 165 R CA 0.483 56.596 56.100 0.020 0.000 0.957 165 R CB 0.079 30.255 30.300 -0.207 0.000 1.022 165 R HN 0.758 nan 8.270 nan 0.000 0.461 166 G N 1.122 109.911 108.800 -0.018 0.000 4.332 166 G HA2 -0.167 3.795 3.960 0.003 0.000 0.198 166 G HA3 -0.167 3.795 3.960 0.003 0.000 0.198 166 G C 0.046 174.961 174.900 0.025 0.000 1.460 166 G CA -0.095 44.999 45.100 -0.011 0.000 0.900 166 G HN 0.507 nan 8.290 nan 0.000 0.325 167 S N 2.165 117.919 115.700 0.089 0.000 2.843 167 S HA 0.293 4.765 4.470 0.003 0.000 0.249 167 S C 0.273 174.916 174.600 0.072 0.000 1.047 167 S CA -0.057 58.189 58.200 0.076 0.000 1.042 167 S CB 0.467 63.715 63.200 0.081 0.000 0.936 167 S HN 0.710 nan 8.310 nan 0.000 0.531 168 E N 1.409 121.676 120.200 0.112 0.000 2.408 168 E HA 0.093 4.445 4.350 0.003 0.000 0.259 168 E C -0.209 176.380 176.600 -0.017 0.000 1.110 168 E CA -0.268 56.156 56.400 0.041 0.000 0.929 168 E CB 0.539 30.367 29.700 0.213 0.000 0.971 168 E HN 0.273 nan 8.360 nan 0.000 0.438 169 L N 1.808 122.981 121.223 -0.082 0.000 2.543 169 L HA -0.111 4.231 4.340 0.003 0.000 0.285 169 L C 1.136 178.023 176.870 0.027 0.000 1.236 169 L CA 0.748 55.568 54.840 -0.033 0.000 0.871 169 L CB 0.085 42.115 42.059 -0.049 0.000 1.121 169 L HN 0.741 nan 8.230 nan 0.000 0.501 170 S N 0.355 116.074 115.700 0.031 0.000 2.741 170 S HA 0.642 5.114 4.470 0.003 0.000 0.247 170 S C -0.149 174.492 174.600 0.068 0.000 1.050 170 S CA -0.138 58.091 58.200 0.047 0.000 1.025 170 S CB 0.680 63.896 63.200 0.027 0.000 0.897 170 S HN 0.707 nan 8.310 nan 0.000 0.508 171 A N -0.155 122.709 122.820 0.073 0.000 2.517 171 A HA 0.788 5.110 4.320 0.003 0.000 0.297 171 A C 0.968 178.602 177.584 0.084 0.000 1.050 171 A CA -0.343 51.744 52.037 0.083 0.000 0.694 171 A CB 0.575 19.608 19.000 0.055 0.000 1.277 171 A HN 0.427 nan 8.150 nan 0.000 0.400 172 G N 1.097 109.955 108.800 0.097 0.000 2.469 172 G HA2 -0.226 3.736 3.960 0.003 0.000 0.219 172 G HA3 -0.226 3.736 3.960 0.003 0.000 0.219 172 G C 1.782 176.715 174.900 0.055 0.000 1.150 172 G CA 2.088 47.237 45.100 0.082 0.000 0.763 172 G HN 1.551 nan 8.290 nan 0.000 0.561 173 S N 1.436 117.163 115.700 0.044 0.000 2.359 173 S HA 0.038 4.510 4.470 0.003 0.000 0.224 173 S C 2.639 177.256 174.600 0.028 0.000 1.035 173 S CA 1.716 59.934 58.200 0.031 0.000 1.018 173 S CB -0.682 62.533 63.200 0.025 0.000 0.876 173 S HN 0.685 nan 8.310 nan 0.000 0.448 174 A N 2.344 125.181 122.820 0.028 0.000 1.902 174 A HA 0.259 4.581 4.320 0.003 0.000 0.217 174 A C 2.568 180.164 177.584 0.019 0.000 1.181 174 A CA 1.939 53.987 52.037 0.019 0.000 0.623 174 A CB -1.526 17.483 19.000 0.015 0.000 0.818 174 A HN 0.880 nan 8.150 nan 0.000 0.443 175 A N -0.261 122.576 122.820 0.029 0.000 1.902 175 A HA 0.185 4.507 4.320 0.003 0.000 0.217 175 A C 2.474 180.078 177.584 0.034 0.000 1.181 175 A CA 2.040 54.093 52.037 0.028 0.000 0.623 175 A CB -0.943 18.090 19.000 0.055 0.000 0.818 175 A HN 1.069 nan 8.150 nan 0.000 0.443 176 A N -0.700 122.144 122.820 0.040 0.000 2.014 176 A HA -0.068 4.254 4.320 0.003 0.000 0.218 176 A C 1.887 179.491 177.584 0.033 0.000 1.163 176 A CA 1.459 53.520 52.037 0.040 0.000 0.652 176 A CB -0.327 18.695 19.000 0.037 0.000 0.808 176 A HN 0.429 nan 8.150 nan 0.000 0.449 177 E N -0.168 120.047 120.200 0.025 0.000 2.110 177 E HA -0.190 4.162 4.350 0.003 0.000 0.193 177 E C 2.118 178.729 176.600 0.019 0.000 0.988 177 E CA 1.187 57.595 56.400 0.014 0.000 0.804 177 E CB -0.280 29.423 29.700 0.005 0.000 0.745 177 E HN 0.717 nan 8.360 nan 0.000 0.458 178 R N 0.634 121.158 120.500 0.041 0.000 2.073 178 R HA -0.098 4.244 4.340 0.003 0.000 0.229 178 R C 2.471 178.870 176.300 0.166 0.000 1.120 178 R CA 1.933 58.092 56.100 0.097 0.000 0.967 178 R CB -0.300 30.059 30.300 0.099 0.000 0.862 178 R HN 0.240 nan 8.270 nan 0.000 0.436 179 T N -0.772 113.842 114.554 0.101 0.000 2.746 179 T HA -0.186 4.166 4.350 0.003 0.000 0.267 179 T C 1.868 176.644 174.700 0.127 0.000 1.039 179 T CA 1.521 63.686 62.100 0.108 0.000 1.142 179 T CB -0.279 68.622 68.868 0.056 0.000 0.866 179 T HN 0.301 nan 8.240 nan 0.000 0.444 180 K N 0.531 120.979 120.400 0.080 0.000 2.032 180 K HA -0.080 4.242 4.320 0.003 0.000 0.209 180 K C 2.356 178.977 176.600 0.034 0.000 1.048 180 K CA 1.450 57.772 56.287 0.059 0.000 0.927 180 K CB -0.439 32.079 32.500 0.030 0.000 0.712 180 K HN 0.322 nan 8.250 nan 0.000 0.441 181 L N 0.545 121.754 121.223 -0.023 0.000 2.042 181 L HA -0.130 4.212 4.340 0.003 0.000 0.210 181 L C 1.828 178.546 176.870 -0.254 0.000 1.076 181 L CA 1.755 56.493 54.840 -0.171 0.000 0.749 181 L CB -0.433 41.449 42.059 -0.295 0.000 0.893 181 L HN 0.163 nan 8.230 nan 0.000 0.432 182 F N -0.053 119.913 119.950 0.026 0.000 2.661 182 F HA 0.274 4.803 4.527 0.003 0.000 0.298 182 F C 1.915 177.748 175.800 0.054 0.000 1.137 182 F CA 0.788 58.807 58.000 0.033 0.000 1.454 182 F CB -0.141 38.870 39.000 0.018 0.000 1.103 182 F HN 0.258 nan 8.300 nan 0.000 0.577 183 G N -0.844 108.081 108.800 0.209 0.000 2.164 183 G HA2 -0.186 3.776 3.960 0.003 0.000 0.154 183 G HA3 -0.186 3.776 3.960 0.003 0.000 0.154 183 G C 0.436 175.531 174.900 0.326 0.000 1.014 183 G CA 0.155 45.381 45.100 0.210 0.000 0.683 183 G HN 0.356 nan 8.290 nan 0.000 0.500 184 S N -0.956 114.923 115.700 0.298 0.000 2.590 184 S HA 0.804 5.276 4.470 0.003 0.000 0.282 184 S C 0.902 175.586 174.600 0.140 0.000 1.136 184 S CA -0.655 57.726 58.200 0.302 0.000 1.030 184 S CB 0.334 63.698 63.200 0.273 0.000 1.195 184 S HN 0.517 nan 8.310 nan 0.000 0.506 185 L N 2.509 123.770 121.223 0.063 0.000 2.485 185 L HA 0.204 4.546 4.340 0.003 0.000 0.275 185 L C 0.820 177.715 176.870 0.042 0.000 1.207 185 L CA -0.400 54.455 54.840 0.025 0.000 0.855 185 L CB 0.605 42.667 42.059 0.004 0.000 1.114 185 L HN 0.727 nan 8.230 nan 0.000 0.485 186 S N 2.864 118.582 115.700 0.030 0.000 2.707 186 S HA 0.275 4.747 4.470 0.003 0.000 0.276 186 S C 0.975 175.588 174.600 0.022 0.000 1.179 186 S CA -0.710 57.507 58.200 0.028 0.000 0.992 186 S CB 1.515 64.728 63.200 0.022 0.000 1.030 186 S HN 0.706 nan 8.310 nan 0.000 0.554 187 R N 0.790 121.302 120.500 0.020 0.000 2.096 187 R HA -0.165 4.177 4.340 0.003 0.000 0.240 187 R C 1.607 177.911 176.300 0.008 0.000 1.139 187 R CA 2.071 58.180 56.100 0.015 0.000 0.952 187 R CB -0.688 29.620 30.300 0.014 0.000 0.854 187 R HN 0.727 nan 8.270 nan 0.000 0.436 188 N N 0.981 119.684 118.700 0.006 0.000 2.104 188 N HA -0.163 4.579 4.740 0.003 0.000 0.190 188 N C 1.225 176.735 175.510 -0.000 0.000 1.024 188 N CA 1.657 54.709 53.050 0.002 0.000 0.853 188 N CB -0.518 37.971 38.487 0.003 0.000 1.008 188 N HN 0.313 nan 8.380 nan 0.000 0.424 189 D N 0.700 121.101 120.400 0.001 0.000 2.123 189 D HA -0.090 4.552 4.640 0.003 0.000 0.196 189 D C 2.119 178.415 176.300 -0.007 0.000 0.992 189 D CA 0.624 54.621 54.000 -0.006 0.000 0.833 189 D CB -0.278 40.516 40.800 -0.011 0.000 0.954 189 D HN 0.309 nan 8.370 nan 0.000 0.455 190 I N 0.406 120.976 120.570 0.001 0.000 2.179 190 I HA -0.235 3.937 4.170 0.003 0.000 0.242 190 I C 2.395 178.509 176.117 -0.005 0.000 1.088 190 I CA 0.435 61.737 61.300 0.003 0.000 1.357 190 I CB -0.143 37.866 38.000 0.014 0.000 1.051 190 I HN -0.005 nan 8.210 nan 0.000 0.409 191 L N 1.249 122.468 121.223 -0.007 0.000 2.012 191 L HA -0.134 4.208 4.340 0.003 0.000 0.210 191 L C 2.320 179.182 176.870 -0.013 0.000 1.073 191 L CA 2.359 57.192 54.840 -0.012 0.000 0.748 191 L CB -1.305 40.748 42.059 -0.010 0.000 0.891 191 L HN 0.207 nan 8.230 nan 0.000 0.431 192 G N -1.579 107.215 108.800 -0.010 0.000 2.418 192 G HA2 -0.272 3.690 3.960 0.003 0.000 0.217 192 G HA3 -0.272 3.690 3.960 0.003 0.000 0.217 192 G C 1.467 176.360 174.900 -0.011 0.000 1.158 192 G CA 0.744 45.838 45.100 -0.010 0.000 0.771 192 G HN 0.555 nan 8.290 nan 0.000 0.545 193 Q N -0.391 119.403 119.800 -0.010 0.000 2.061 193 Q HA -0.087 4.255 4.340 0.003 0.000 0.204 193 Q C 2.678 178.675 176.000 -0.005 0.000 0.984 193 Q CA 0.950 56.750 55.803 -0.005 0.000 0.846 193 Q CB -0.195 28.544 28.738 0.001 0.000 0.902 193 Q HN 0.382 nan 8.270 nan 0.000 0.421 194 I N 1.095 121.656 120.570 -0.014 0.000 2.163 194 I HA -0.284 3.888 4.170 0.003 0.000 0.243 194 I C 2.263 178.366 176.117 -0.023 0.000 1.085 194 I CA 1.631 62.915 61.300 -0.026 0.000 1.347 194 I CB -1.177 36.799 38.000 -0.040 0.000 1.044 194 I HN 0.333 nan 8.210 nan 0.000 0.408 195 Q N 0.169 119.957 119.800 -0.020 0.000 2.124 195 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 195 Q C 2.276 178.268 176.000 -0.013 0.000 0.977 195 Q CA 1.088 56.880 55.803 -0.017 0.000 0.850 195 Q CB -0.193 28.536 28.738 -0.015 0.000 0.901 195 Q HN 0.488 nan 8.270 nan 0.000 0.429 196 R N -0.147 120.347 120.500 -0.010 0.000 2.193 196 R HA -0.104 4.238 4.340 0.003 0.000 0.229 196 R C 1.962 178.260 176.300 -0.004 0.000 1.110 196 R CA 1.004 57.100 56.100 -0.006 0.000 0.988 196 R CB -0.013 30.285 30.300 -0.005 0.000 0.871 196 R HN 0.118 nan 8.270 nan 0.000 0.458 197 V N 0.160 120.072 119.914 -0.005 0.000 2.490 197 V HA 0.004 4.126 4.120 0.003 0.000 0.238 197 V C 0.334 176.421 176.094 -0.011 0.000 1.056 197 V CA 0.771 63.069 62.300 -0.003 0.000 1.075 197 V CB -0.048 31.776 31.823 0.002 0.000 0.746 197 V HN 0.203 nan 8.190 nan 0.000 0.479 198 N N 0.655 119.343 118.700 -0.020 0.000 2.621 198 N HA 0.475 5.217 4.740 0.003 0.000 0.237 198 N C 0.622 176.119 175.510 -0.023 0.000 0.997 198 N CA 0.423 53.459 53.050 -0.025 0.000 0.918 198 N CB 1.546 40.010 38.487 -0.038 0.000 1.122 198 N HN 0.301 nan 8.380 nan 0.000 0.510 199 A N 2.201 125.011 122.820 -0.017 0.000 2.121 199 A HA -0.165 4.157 4.320 0.003 0.000 0.218 199 A C 1.813 179.386 177.584 -0.017 0.000 1.154 199 A CA 0.795 52.823 52.037 -0.015 0.000 0.679 199 A CB -0.295 18.698 19.000 -0.012 0.000 0.795 199 A HN 0.696 nan 8.150 nan 0.000 0.458 200 N N 0.418 119.107 118.700 -0.019 0.000 2.364 200 N HA -0.102 4.640 4.740 0.003 0.000 0.183 200 N C 0.404 175.899 175.510 -0.024 0.000 1.022 200 N CA 0.666 53.703 53.050 -0.021 0.000 0.883 200 N CB -0.386 38.088 38.487 -0.022 0.000 0.965 200 N HN 0.340 nan 8.380 nan 0.000 0.438 201 I N 2.752 123.305 120.570 -0.028 0.000 2.436 201 I HA -0.012 4.160 4.170 0.003 0.000 0.289 201 I C 1.399 177.502 176.117 -0.024 0.000 1.083 201 I CA 0.369 61.650 61.300 -0.031 0.000 1.372 201 I CB 0.792 38.768 38.000 -0.040 0.000 1.408 201 I HN 0.201 nan 8.210 nan 0.000 0.516 202 T N 0.841 115.382 114.554 -0.022 0.000 3.001 202 T HA 0.174 4.526 4.350 0.003 0.000 0.251 202 T C 0.557 175.247 174.700 -0.016 0.000 1.040 202 T CA 0.095 62.185 62.100 -0.017 0.000 0.985 202 T CB 0.258 69.117 68.868 -0.014 0.000 1.011 202 T HN 0.625 nan 8.240 nan 0.000 0.509 203 S N 0.417 116.106 115.700 -0.019 0.000 2.588 203 S HA 0.678 5.150 4.470 0.003 0.000 0.269 203 S C -1.730 172.856 174.600 -0.023 0.000 1.157 203 S CA -1.190 56.999 58.200 -0.017 0.000 0.824 203 S CB 1.082 64.273 63.200 -0.014 0.000 1.126 203 S HN 0.280 nan 8.310 nan 0.000 0.464 204 L N 1.899 123.110 121.223 -0.019 0.000 2.313 204 L HA 0.621 4.963 4.340 0.003 0.000 0.283 204 L C -0.584 176.275 176.870 -0.018 0.000 1.013 204 L CA -1.217 53.609 54.840 -0.024 0.000 0.816 204 L CB 1.812 43.858 42.059 -0.021 0.000 1.236 204 L HN 0.558 nan 8.230 nan 0.000 0.419 205 V N 1.350 121.250 119.914 -0.023 0.000 2.555 205 V HA 0.021 4.143 4.120 0.003 0.000 0.286 205 V C 0.147 176.236 176.094 -0.008 0.000 1.044 205 V CA -0.237 62.054 62.300 -0.015 0.000 1.026 205 V CB 1.350 33.160 31.823 -0.021 0.000 0.981 205 V HN 0.665 nan 8.190 nan 0.000 0.480 206 D N 4.408 124.811 120.400 0.005 0.000 2.346 206 D HA 0.160 4.802 4.640 0.003 0.000 0.260 206 D C -0.325 175.993 176.300 0.029 0.000 1.252 206 D CA 0.155 54.167 54.000 0.019 0.000 0.895 206 D CB 0.937 41.751 40.800 0.023 0.000 1.097 206 D HN 0.246 nan 8.370 nan 0.000 0.489 207 V N 3.503 123.441 119.914 0.039 0.000 2.465 207 V HA 0.550 4.672 4.120 0.003 0.000 0.279 207 V C 0.757 176.938 176.094 0.144 0.000 1.045 207 V CA -0.961 61.378 62.300 0.064 0.000 0.938 207 V CB 1.057 32.879 31.823 -0.002 0.000 0.986 207 V HN 0.733 nan 8.190 nan 0.000 0.467 208 A N 3.977 126.885 122.820 0.148 0.000 2.354 208 A HA 0.843 5.165 4.320 0.003 0.000 0.269 208 A C 0.816 178.535 177.584 0.225 0.000 1.109 208 A CA 0.589 52.717 52.037 0.152 0.000 0.800 208 A CB 0.279 19.338 19.000 0.098 0.000 1.045 208 A HN 2.002 nan 8.150 nan 0.000 0.489 209 G N 0.132 109.014 108.800 0.136 0.000 2.428 209 G HA2 0.428 4.390 3.960 0.003 0.000 0.202 209 G HA3 0.428 4.390 3.960 0.003 0.000 0.202 209 G C -0.136 174.727 174.900 -0.062 0.000 1.247 209 G CA 0.250 45.354 45.100 0.008 0.000 1.020 209 G HN 2.631 nan 8.290 nan 0.000 0.529 210 S N -1.499 113.933 115.700 -0.447 0.000 2.565 210 S HA 0.854 5.326 4.470 0.003 0.000 0.269 210 S C -1.332 172.846 174.600 -0.704 0.000 1.153 210 S CA -0.645 57.396 58.200 -0.264 0.000 0.835 210 S CB 2.277 65.562 63.200 0.143 0.000 1.122 210 S HN 1.633 nan 8.310 nan 0.000 0.462 211 Y N -0.221 120.153 120.300 0.123 0.000 2.597 211 Y HA 0.690 5.242 4.550 0.003 0.000 0.340 211 Y C -0.013 175.484 175.900 -0.672 0.000 1.097 211 Y CA -1.150 56.870 58.100 -0.133 0.000 1.037 211 Y CB 1.872 40.312 38.460 -0.032 0.000 1.305 211 Y HN 0.993 nan 8.280 nan 0.000 0.463 212 R N 0.392 120.576 120.500 -0.527 0.000 2.828 212 R HA 0.870 5.212 4.340 0.003 0.000 0.264 212 R C -1.445 174.750 176.300 -0.174 0.000 1.022 212 R CA -1.020 54.777 56.100 -0.504 0.000 1.021 212 R CB 2.348 32.306 30.300 -0.570 0.000 1.163 212 R HN 0.544 nan 8.270 nan 0.000 0.494 213 E N 0.698 120.806 120.200 -0.152 0.000 2.308 213 E HA 0.181 4.533 4.350 0.003 0.000 0.275 213 E C -1.136 175.363 176.600 -0.168 0.000 0.890 213 E CA -0.753 55.578 56.400 -0.116 0.000 0.754 213 E CB 1.464 31.126 29.700 -0.064 0.000 1.207 213 E HN 0.776 nan 8.360 nan 0.000 0.426 214 N N 4.665 123.245 118.700 -0.199 0.000 2.184 214 N HA 0.072 4.814 4.740 0.003 0.000 0.206 214 N C 0.171 175.552 175.510 -0.215 0.000 1.151 214 N CA 0.140 53.054 53.050 -0.226 0.000 0.878 214 N CB 0.228 38.561 38.487 -0.256 0.000 1.014 214 N HN 0.462 nan 8.380 nan 0.000 0.512 215 M N -1.299 118.173 119.600 -0.214 0.000 2.961 215 M HA -0.199 4.283 4.480 0.003 0.000 0.198 215 M C -0.312 175.873 176.300 -0.193 0.000 0.610 215 M CA 0.695 55.871 55.300 -0.207 0.000 0.755 215 M CB -2.279 30.154 32.600 -0.279 0.000 2.707 215 M HN 0.594 nan 8.290 nan 0.000 0.299 216 E N 0.455 120.450 120.200 -0.341 0.000 2.115 216 E HA 0.519 4.871 4.350 0.003 0.000 0.282 216 E C -1.335 174.907 176.600 -0.597 0.000 0.987 216 E CA -0.172 56.040 56.400 -0.313 0.000 0.797 216 E CB 0.765 30.319 29.700 -0.244 0.000 1.086 216 E HN 0.303 nan 8.360 nan 0.000 0.397 217 Y N 1.140 121.397 120.300 -0.072 0.000 2.492 217 Y HA 0.172 4.724 4.550 0.003 0.000 0.346 217 Y C 0.954 176.830 175.900 -0.040 0.000 0.997 217 Y CA -0.670 57.393 58.100 -0.061 0.000 1.025 217 Y CB 2.486 40.900 38.460 -0.076 0.000 1.263 217 Y HN 0.563 nan 8.280 nan 0.000 0.454 218 T N -4.204 110.415 114.554 0.108 0.000 3.044 218 T HA 0.035 4.387 4.350 0.003 0.000 0.260 218 T C 0.277 175.008 174.700 0.053 0.000 1.019 218 T CA 0.309 62.442 62.100 0.055 0.000 0.921 218 T CB 0.001 68.883 68.868 0.023 0.000 1.053 218 T HN 0.625 nan 8.240 nan 0.000 0.533 219 D N 0.533 120.974 120.400 0.069 0.000 2.462 219 D HA 0.330 4.972 4.640 0.003 0.000 0.221 219 D C 1.519 177.828 176.300 0.014 0.000 1.173 219 D CA 0.101 54.122 54.000 0.035 0.000 0.831 219 D CB -0.266 40.553 40.800 0.031 0.000 1.001 219 D HN 0.472 nan 8.370 nan 0.000 0.499 220 G N -0.186 108.626 108.800 0.020 0.000 2.175 220 G HA2 -0.262 3.700 3.960 0.003 0.000 0.244 220 G HA3 -0.262 3.700 3.960 0.003 0.000 0.244 220 G C 0.460 175.338 174.900 -0.037 0.000 0.982 220 G CA 0.165 45.264 45.100 -0.002 0.000 0.641 220 G HN 0.432 nan 8.290 nan 0.000 0.527 221 T N 1.277 115.787 114.554 -0.072 0.000 2.940 221 T HA 0.488 4.840 4.350 0.003 0.000 0.309 221 T C 0.698 175.284 174.700 -0.190 0.000 1.056 221 T CA 0.671 62.644 62.100 -0.212 0.000 1.137 221 T CB 1.754 70.352 68.868 -0.451 0.000 0.976 221 T HN 1.465 nan 8.240 nan 0.000 0.547 222 V N 0.709 120.499 119.914 -0.207 0.000 3.126 222 V HA 0.926 5.048 4.120 0.003 0.000 0.314 222 V C -0.760 175.207 176.094 -0.211 0.000 1.138 222 V CA -0.958 61.247 62.300 -0.158 0.000 1.034 222 V CB 2.159 33.943 31.823 -0.065 0.000 1.075 222 V HN 0.564 nan 8.190 nan 0.000 0.442 223 V N 1.409 121.196 119.914 -0.212 0.000 2.638 223 V HA 0.690 4.812 4.120 0.003 0.000 0.306 223 V C -0.101 175.917 176.094 -0.127 0.000 1.052 223 V CA -0.087 62.101 62.300 -0.188 0.000 0.885 223 V CB 1.789 33.487 31.823 -0.208 0.000 0.999 223 V HN 1.177 nan 8.190 nan 0.000 0.424 224 S N 3.218 118.889 115.700 -0.049 0.000 2.475 224 S HA 0.920 5.392 4.470 0.003 0.000 0.298 224 S C -0.377 174.256 174.600 0.056 0.000 1.119 224 S CA 0.216 58.427 58.200 0.017 0.000 1.085 224 S CB 1.411 64.619 63.200 0.014 0.000 1.028 224 S HN 1.348 nan 8.310 nan 0.000 0.489 225 A N 2.593 125.489 122.820 0.127 0.000 2.587 225 A HA 0.967 5.289 4.320 0.003 0.000 0.293 225 A C -0.897 176.868 177.584 0.302 0.000 1.087 225 A CA -0.406 51.772 52.037 0.235 0.000 0.692 225 A CB 1.404 20.577 19.000 0.289 0.000 1.291 225 A HN 1.580 nan 8.150 nan 0.000 0.407 226 A N -0.041 122.968 122.820 0.314 0.000 2.549 226 A HA 0.756 5.078 4.320 0.003 0.000 0.297 226 A C -1.703 175.869 177.584 -0.020 0.000 1.061 226 A CA -0.367 51.780 52.037 0.183 0.000 0.690 226 A CB 1.121 20.181 19.000 0.100 0.000 1.287 226 A HN 1.844 nan 8.150 nan 0.000 0.402 227 Y N 0.871 120.990 120.300 -0.301 0.000 2.462 227 Y HA 0.694 5.246 4.550 0.003 0.000 0.346 227 Y C -0.317 175.489 175.900 -0.157 0.000 0.976 227 Y CA -0.186 57.593 58.100 -0.536 0.000 1.044 227 Y CB 1.966 39.788 38.460 -1.063 0.000 1.230 227 Y HN 1.225 nan 8.280 nan 0.000 0.455 228 A N 5.729 128.027 122.820 -0.870 0.000 2.455 228 A HA 0.684 5.006 4.320 0.003 0.000 0.300 228 A C -2.596 174.524 177.584 -0.775 0.000 1.040 228 A CA -0.594 51.116 52.037 -0.546 0.000 0.697 228 A CB 1.501 20.416 19.000 -0.141 0.000 1.265 228 A HN 0.764 nan 8.150 nan 0.000 0.407 229 L N 2.021 122.961 121.223 -0.471 0.000 2.381 229 L HA 0.930 5.272 4.340 0.003 0.000 0.274 229 L C 0.083 176.681 176.870 -0.454 0.000 0.988 229 L CA 0.507 55.161 54.840 -0.310 0.000 0.824 229 L CB 1.832 43.923 42.059 0.054 0.000 1.263 229 L HN 1.230 nan 8.230 nan 0.000 0.410 230 G N 4.310 112.666 108.800 -0.740 0.000 2.645 230 G HA2 0.498 4.460 3.960 0.003 0.000 0.292 230 G HA3 0.498 4.460 3.960 0.003 0.000 0.292 230 G C -1.639 173.092 174.900 -0.281 0.000 1.415 230 G CA -0.771 43.910 45.100 -0.697 0.000 0.785 230 G HN 0.563 nan 8.290 nan 0.000 0.483 231 I N 1.583 122.201 120.570 0.079 0.000 2.304 231 I HA 0.493 4.665 4.170 0.003 0.000 0.291 231 I C 0.906 177.255 176.117 0.386 0.000 1.018 231 I CA -0.555 60.863 61.300 0.198 0.000 1.260 231 I CB 1.516 39.622 38.000 0.176 0.000 1.390 231 I HN 0.587 nan 8.210 nan 0.000 0.475 232 A N 5.142 128.182 122.820 0.367 0.000 2.351 232 A HA 0.202 4.524 4.320 0.003 0.000 0.257 232 A C 0.227 177.908 177.584 0.161 0.000 1.087 232 A CA -0.411 51.817 52.037 0.319 0.000 0.798 232 A CB 0.173 19.326 19.000 0.254 0.000 1.033 232 A HN 0.791 nan 8.150 nan 0.000 0.488 233 N N 0.400 119.153 118.700 0.089 0.000 2.294 233 N HA 0.279 5.021 4.740 0.003 0.000 0.263 233 N C 1.209 176.752 175.510 0.055 0.000 1.281 233 N CA 2.101 55.188 53.050 0.061 0.000 0.846 233 N CB 0.161 38.662 38.487 0.023 0.000 1.061 233 N HN 1.444 nan 8.380 nan 0.000 0.478 234 G N 1.710 110.541 108.800 0.053 0.000 2.213 234 G HA2 -0.265 3.697 3.960 0.003 0.000 0.236 234 G HA3 -0.265 3.697 3.960 0.003 0.000 0.236 234 G C 0.025 174.943 174.900 0.030 0.000 0.991 234 G CA 0.124 45.245 45.100 0.035 0.000 0.629 234 G HN 0.661 nan 8.290 nan 0.000 0.517 235 Q N 1.038 120.867 119.800 0.048 0.000 2.368 235 Q HA 0.519 4.861 4.340 0.003 0.000 0.237 235 Q C 0.662 176.668 176.000 0.009 0.000 0.987 235 Q CA 0.710 56.533 55.803 0.034 0.000 0.896 235 Q CB 0.880 29.654 28.738 0.060 0.000 1.241 235 Q HN 0.548 nan 8.270 nan 0.000 0.485 236 T N -1.915 112.625 114.554 -0.023 0.000 2.940 236 T HA 0.719 5.071 4.350 0.003 0.000 0.288 236 T C -0.189 174.460 174.700 -0.084 0.000 1.033 236 T CA -0.792 61.272 62.100 -0.060 0.000 1.033 236 T CB 0.820 69.642 68.868 -0.076 0.000 1.079 236 T HN 0.399 nan 8.240 nan 0.000 0.496 237 I N 1.329 121.831 120.570 -0.114 0.000 2.404 237 I HA 0.396 4.568 4.170 0.003 0.000 0.293 237 I C -0.132 175.885 176.117 -0.168 0.000 0.992 237 I CA -0.730 60.496 61.300 -0.124 0.000 1.149 237 I CB 1.836 39.793 38.000 -0.071 0.000 1.315 237 I HN 0.708 nan 8.210 nan 0.000 0.446 238 E N 5.466 125.553 120.200 -0.189 0.000 2.182 238 E HA 0.584 4.936 4.350 0.003 0.000 0.258 238 E C -0.955 175.470 176.600 -0.292 0.000 0.879 238 E CA -0.708 55.560 56.400 -0.220 0.000 0.754 238 E CB 2.107 31.700 29.700 -0.179 0.000 1.162 238 E HN 0.650 nan 8.360 nan 0.000 0.419 239 A N 2.842 125.407 122.820 -0.425 0.000 2.274 239 A HA 0.491 4.813 4.320 0.003 0.000 0.309 239 A C -0.213 177.081 177.584 -0.482 0.000 1.226 239 A CA -0.445 51.219 52.037 -0.623 0.000 0.853 239 A CB 0.815 19.124 19.000 -1.151 0.000 1.146 239 A HN 0.458 nan 8.150 nan 0.000 0.518 240 T N 3.509 117.792 114.554 -0.451 0.000 2.842 240 T HA 0.467 4.819 4.350 0.003 0.000 0.308 240 T C -0.679 173.841 174.700 -0.301 0.000 1.041 240 T CA 0.106 62.054 62.100 -0.254 0.000 0.964 240 T CB -0.295 68.479 68.868 -0.156 0.000 0.972 240 T HN 0.372 nan 8.240 nan 0.000 0.460 241 F N 2.524 122.416 119.950 -0.097 0.000 2.399 241 F HA 0.302 4.831 4.527 0.003 0.000 0.342 241 F C 1.835 177.616 175.800 -0.032 0.000 1.106 241 F CA -0.768 57.197 58.000 -0.058 0.000 1.196 241 F CB 0.708 39.670 39.000 -0.062 0.000 1.163 241 F HN 0.403 nan 8.300 nan 0.000 0.547 242 N N 0.688 119.474 118.700 0.143 0.000 2.149 242 N HA -0.136 4.606 4.740 0.003 0.000 0.188 242 N C 0.135 175.697 175.510 0.087 0.000 1.019 242 N CA 1.156 54.258 53.050 0.087 0.000 0.857 242 N CB -0.022 38.511 38.487 0.077 0.000 0.997 242 N HN 0.535 nan 8.380 nan 0.000 0.426 243 Q N -0.866 119.002 119.800 0.113 0.000 2.451 243 Q HA 0.574 4.916 4.340 0.003 0.000 0.281 243 Q C -0.814 175.216 176.000 0.050 0.000 1.099 243 Q CA -0.878 54.964 55.803 0.066 0.000 0.806 243 Q CB 1.691 30.457 28.738 0.048 0.000 1.419 243 Q HN 0.103 nan 8.270 nan 0.000 0.427 244 A N 0.999 123.825 122.820 0.011 0.000 2.587 244 A HA 0.203 4.525 4.320 0.003 0.000 0.235 244 A C 0.048 177.581 177.584 -0.085 0.000 1.044 244 A CA -0.030 51.988 52.037 -0.031 0.000 0.754 244 A CB -0.041 18.943 19.000 -0.027 0.000 0.968 244 A HN 0.382 nan 8.150 nan 0.000 0.509 245 V N 3.500 123.306 119.914 -0.179 0.000 2.385 245 V HA 0.378 4.500 4.120 0.003 0.000 0.269 245 V C 1.287 177.294 176.094 -0.145 0.000 1.043 245 V CA 0.700 62.851 62.300 -0.248 0.000 0.906 245 V CB 0.725 32.246 31.823 -0.502 0.000 0.995 245 V HN 1.163 nan 8.190 nan 0.000 0.467 246 T N -0.531 113.966 114.554 -0.095 0.000 3.058 246 T HA 0.201 4.553 4.350 0.003 0.000 0.278 246 T C 0.507 175.183 174.700 -0.039 0.000 0.974 246 T CA 0.468 62.534 62.100 -0.055 0.000 0.893 246 T CB 0.411 69.258 68.868 -0.035 0.000 1.138 246 T HN 0.725 nan 8.240 nan 0.000 0.529 247 T N -0.856 113.669 114.554 -0.048 0.000 2.887 247 T HA 0.667 5.019 4.350 0.003 0.000 0.292 247 T C -0.475 174.206 174.700 -0.031 0.000 1.087 247 T CA -0.629 61.455 62.100 -0.026 0.000 1.009 247 T CB 1.624 70.483 68.868 -0.014 0.000 1.203 247 T HN -0.019 nan 8.240 nan 0.000 0.518 248 S N 1.037 116.733 115.700 -0.008 0.000 2.549 248 S HA 0.493 4.965 4.470 0.003 0.000 0.286 248 S C 0.099 174.707 174.600 0.014 0.000 1.314 248 S CA -0.215 57.989 58.200 0.007 0.000 1.062 248 S CB 0.279 63.489 63.200 0.018 0.000 0.865 248 S HN 0.898 nan 8.310 nan 0.000 0.498 249 T N 2.743 117.318 114.554 0.036 0.000 2.894 249 T HA 0.349 4.701 4.350 0.003 0.000 0.309 249 T C -1.597 173.195 174.700 0.152 0.000 1.208 249 T CA -0.789 61.355 62.100 0.073 0.000 1.016 249 T CB 1.071 69.964 68.868 0.041 0.000 1.192 249 T HN 0.611 nan 8.240 nan 0.000 0.491 250 Q N 2.329 122.222 119.800 0.155 0.000 2.226 250 Q HA 0.546 4.888 4.340 0.003 0.000 0.256 250 Q C -0.859 175.326 176.000 0.308 0.000 0.962 250 Q CA -0.922 54.980 55.803 0.165 0.000 0.887 250 Q CB 1.844 30.612 28.738 0.049 0.000 1.282 250 Q HN 0.701 nan 8.270 nan 0.000 0.449 251 W N -0.139 121.250 121.300 0.150 0.000 2.915 251 W HA 0.689 5.352 4.660 0.004 0.000 0.337 251 W C -1.431 175.139 176.519 0.084 0.000 1.102 251 W CA -1.131 56.307 57.345 0.156 0.000 1.224 251 W CB 1.341 30.961 29.460 0.267 0.000 1.416 251 W HN 0.579 nan 8.180 nan 0.000 0.503 252 S N 1.838 117.610 115.700 0.121 0.000 2.614 252 S HA 0.697 5.169 4.470 0.003 0.000 0.275 252 S C -1.303 173.346 174.600 0.082 0.000 1.161 252 S CA -0.197 57.974 58.200 -0.049 0.000 0.969 252 S CB 0.974 64.103 63.200 -0.118 0.000 1.059 252 S HN 1.042 nan 8.310 nan 0.000 0.482 253 A N 6.004 128.908 122.820 0.140 0.000 2.978 253 A HA 0.657 4.979 4.320 0.003 0.000 0.341 253 A C -2.992 174.714 177.584 0.203 0.000 1.105 253 A CA -1.513 50.664 52.037 0.234 0.000 0.819 253 A CB 0.179 19.363 19.000 0.305 0.000 1.080 253 A HN 0.565 nan 8.150 nan 0.000 0.476 254 P HA 0.235 nan 4.420 nan 0.000 0.268 254 P C -0.508 176.895 177.300 0.172 0.000 1.204 254 P CA -0.015 63.172 63.100 0.145 0.000 0.768 254 P CB 0.766 32.540 31.700 0.123 0.000 0.842 255 L N 4.360 125.668 121.223 0.141 0.000 2.305 255 L HA 0.432 4.774 4.340 0.003 0.000 0.284 255 L C -0.520 176.405 176.870 0.092 0.000 1.013 255 L CA -0.161 54.744 54.840 0.109 0.000 0.819 255 L CB 0.524 42.622 42.059 0.066 0.000 1.227 255 L HN 0.222 nan 8.230 nan 0.000 0.417 256 N N 4.079 122.828 118.700 0.082 0.000 2.443 256 N HA 0.533 5.275 4.740 0.003 0.000 0.295 256 N C -1.275 174.265 175.510 0.049 0.000 1.076 256 N CA -0.418 52.659 53.050 0.045 0.000 0.919 256 N CB 2.538 41.034 38.487 0.016 0.000 1.176 256 N HN 0.346 nan 8.380 nan 0.000 0.487 257 V N 0.742 120.651 119.914 -0.008 0.000 2.540 257 V HA 0.733 4.855 4.120 0.003 0.000 0.302 257 V C -0.412 175.593 176.094 -0.148 0.000 1.035 257 V CA -0.810 61.449 62.300 -0.068 0.000 0.873 257 V CB 1.490 33.349 31.823 0.061 0.000 0.992 257 V HN 0.816 nan 8.190 nan 0.000 0.428 258 A N 5.980 128.690 122.820 -0.184 0.000 2.353 258 A HA 0.820 5.142 4.320 0.003 0.000 0.299 258 A C -0.999 176.498 177.584 -0.145 0.000 1.089 258 A CA -0.465 51.479 52.037 -0.155 0.000 0.736 258 A CB 0.843 19.764 19.000 -0.131 0.000 1.195 258 A HN 0.581 nan 8.150 nan 0.000 0.447 259 I N 3.295 123.820 120.570 -0.075 0.000 2.331 259 I HA 0.491 4.663 4.170 0.003 0.000 0.292 259 I C 0.779 176.754 176.117 -0.237 0.000 0.998 259 I CA 0.211 61.419 61.300 -0.153 0.000 1.267 259 I CB 0.801 38.775 38.000 -0.044 0.000 1.386 259 I HN 0.819 nan 8.210 nan 0.000 0.476 260 T N 3.194 117.533 114.554 -0.359 0.000 2.742 260 T HA 0.738 5.090 4.350 0.003 0.000 0.282 260 T C -1.011 173.272 174.700 -0.695 0.000 1.025 260 T CA -0.757 61.140 62.100 -0.338 0.000 1.020 260 T CB 1.868 70.690 68.868 -0.076 0.000 1.317 260 T HN 0.273 nan 8.240 nan 0.000 0.538 261 Y N -1.231 119.006 120.300 -0.105 0.000 2.524 261 Y HA 0.570 5.122 4.550 0.003 0.000 0.347 261 Y C 0.002 175.739 175.900 -0.270 0.000 1.005 261 Y CA -1.467 56.510 58.100 -0.204 0.000 1.025 261 Y CB 1.276 39.685 38.460 -0.085 0.000 1.275 261 Y HN 0.870 nan 8.280 nan 0.000 0.460 262 Y N 0.000 120.060 120.300 -0.400 0.000 2.660 262 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 262 Y CA 0.000 57.939 58.100 -0.269 0.000 1.940 262 Y CB 0.000 38.352 38.460 -0.180 0.000 1.050 262 Y HN 0.000 nan 8.280 nan 0.000 0.758