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 2p2g_1_E DATA FIRST_RESID 1 DATA SEQUENCE VIRHFLRDDD LSPAEQAEVL ELAAELKKDP VSRRPLQGPR GVAVIFDKNS DATA SEQUENCE TRTRFSFELG IAQLGGHAVV VDSGSTQLGR DETLQDTAKV LSRYVDAIVW DATA SEQUENCE RTFGQERLDA MASVATVPVI NALSDEFHPC QVLADLQTIA ERKGALRGLR DATA SEQUENCE LSYFGDGANN MAHSLLLGGV TAGIHVTVAA PEGFLPDPSV RAAAERRAQD DATA SEQUENCE TGASVTVTAD AHAAAAGADV LVTDTWXXXX XXNDGLDRVK PFRPFQLNSR DATA SEQUENCE LLALADSDAI VLHCLPAHRG DEITDAVMDG PASAVWDEAE NRLHAQKALL DATA SEQUENCE VWLLERS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.058 176.094 -0.060 0.000 1.182 1 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 I N 5.078 125.592 120.570 -0.094 0.000 8.319 2 I HA -0.166 4.004 4.170 0.000 0.000 0.126 2 I C -0.295 175.678 176.117 -0.239 0.000 1.836 2 I CA 0.979 62.181 61.300 -0.164 0.000 2.073 2 I CB -0.090 37.831 38.000 -0.131 0.000 3.775 2 I HN 0.684 nan 8.210 nan 0.000 0.180 3 R N 7.399 127.741 120.500 -0.262 0.000 2.514 3 R HA 0.626 4.966 4.340 0.000 0.000 0.301 3 R C -0.283 175.880 176.300 -0.228 0.000 0.962 3 R CA -0.722 55.283 56.100 -0.158 0.000 0.882 3 R CB 1.686 32.011 30.300 0.043 0.000 1.143 3 R HN 0.570 nan 8.270 nan 0.000 0.452 4 H N 0.983 120.154 119.070 0.168 0.000 2.797 4 H HA 0.436 4.992 4.556 0.000 0.000 0.362 4 H C -0.915 174.581 175.328 0.279 0.000 1.183 4 H CA -0.649 55.508 56.048 0.181 0.000 1.197 4 H CB 2.114 31.946 29.762 0.117 0.000 1.835 4 H HN 0.343 nan 8.280 nan 0.000 0.567 5 F N 2.253 122.326 119.950 0.204 0.000 2.809 5 F HA 0.266 4.793 4.527 0.000 0.000 0.369 5 F C -0.433 175.403 175.800 0.059 0.000 1.225 5 F CA -0.367 57.694 58.000 0.101 0.000 1.201 5 F CB -0.087 38.972 39.000 0.099 0.000 1.527 5 F HN 0.328 nan 8.300 nan 0.000 0.565 6 L N 3.753 124.858 121.223 -0.197 0.000 2.556 6 L HA 0.356 4.696 4.340 0.000 0.000 0.226 6 L C 0.165 176.771 176.870 -0.440 0.000 1.089 6 L CA 0.095 54.802 54.840 -0.222 0.000 0.864 6 L CB 0.016 42.006 42.059 -0.115 0.000 1.067 6 L HN 0.401 nan 8.230 nan 0.000 0.477 7 R N -2.343 117.736 120.500 -0.701 0.000 2.664 7 R HA 0.199 4.539 4.340 0.000 0.000 0.260 7 R C -0.845 174.983 176.300 -0.785 0.000 1.062 7 R CA -0.726 54.838 56.100 -0.893 0.000 0.902 7 R CB 0.509 30.068 30.300 -1.234 0.000 1.258 7 R HN -0.238 nan 8.270 nan 0.000 0.465 8 D N 0.866 120.902 120.400 -0.607 0.000 2.203 8 D HA -0.238 4.402 4.640 0.000 0.000 0.199 8 D C 0.804 177.018 176.300 -0.143 0.000 0.997 8 D CA 2.220 56.049 54.000 -0.286 0.000 0.863 8 D CB -0.040 40.679 40.800 -0.135 0.000 0.928 8 D HN 0.742 nan 8.370 nan 0.000 0.458 9 D N -0.465 119.809 120.400 -0.210 0.000 2.328 9 D HA -0.047 4.593 4.640 0.000 0.000 0.221 9 D C 0.623 176.878 176.300 -0.076 0.000 1.072 9 D CA 0.061 53.992 54.000 -0.114 0.000 0.850 9 D CB -0.127 40.603 40.800 -0.117 0.000 0.922 9 D HN -0.027 nan 8.370 nan 0.000 0.516 10 D N 0.272 120.625 120.400 -0.079 0.000 2.263 10 D HA 0.007 4.647 4.640 0.000 0.000 0.208 10 D C 0.481 176.836 176.300 0.091 0.000 0.971 10 D CA 0.571 54.586 54.000 0.026 0.000 0.867 10 D CB 0.253 41.096 40.800 0.072 0.000 0.929 10 D HN 0.348 nan 8.370 nan 0.000 0.492 11 L N 0.421 121.691 121.223 0.078 0.000 2.322 11 L HA 0.269 4.609 4.340 0.000 0.000 0.279 11 L C 0.633 177.492 176.870 -0.018 0.000 1.036 11 L CA -0.766 54.072 54.840 -0.003 0.000 0.807 11 L CB 1.792 43.788 42.059 -0.105 0.000 1.226 11 L HN -0.169 nan 8.230 nan 0.000 0.433 12 S N 1.611 117.301 115.700 -0.016 0.000 2.610 12 S HA 0.381 4.851 4.470 0.000 0.000 0.273 12 S C -1.938 172.643 174.600 -0.033 0.000 1.274 12 S CA -1.231 56.964 58.200 -0.008 0.000 1.023 12 S CB 1.448 64.661 63.200 0.022 0.000 0.962 12 S HN 0.382 nan 8.310 nan 0.000 0.523 13 P HA -0.194 nan 4.420 nan 0.000 0.218 13 P C 1.521 178.798 177.300 -0.037 0.000 1.152 13 P CA 2.301 65.380 63.100 -0.035 0.000 0.857 13 P CB -0.240 31.445 31.700 -0.024 0.000 0.787 14 A N -0.157 122.654 122.820 -0.015 0.000 1.873 14 A HA -0.225 4.095 4.320 0.000 0.000 0.215 14 A C 2.154 179.730 177.584 -0.013 0.000 1.186 14 A CA 1.690 53.727 52.037 0.001 0.000 0.616 14 A CB -1.185 17.833 19.000 0.030 0.000 0.823 14 A HN 0.204 nan 8.150 nan 0.000 0.442 15 E N -0.726 119.458 120.200 -0.027 0.000 2.153 15 E HA -0.222 4.128 4.350 0.000 0.000 0.194 15 E C 2.218 178.586 176.600 -0.388 0.000 0.988 15 E CA 1.093 57.408 56.400 -0.142 0.000 0.811 15 E CB -0.141 29.481 29.700 -0.130 0.000 0.746 15 E HN 0.757 nan 8.360 nan 0.000 0.466 16 Q N 0.472 120.119 119.800 -0.255 0.000 2.079 16 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 16 Q C 2.190 178.071 176.000 -0.197 0.000 0.974 16 Q CA 1.195 56.850 55.803 -0.247 0.000 0.840 16 Q CB -0.063 28.595 28.738 -0.134 0.000 0.898 16 Q HN 0.243 nan 8.270 nan 0.000 0.430 17 A N 0.858 123.603 122.820 -0.125 0.000 1.972 17 A HA -0.217 4.103 4.320 0.000 0.000 0.219 17 A C 1.766 179.305 177.584 -0.076 0.000 1.169 17 A CA 1.545 53.534 52.037 -0.081 0.000 0.635 17 A CB -0.437 18.536 19.000 -0.044 0.000 0.810 17 A HN 0.480 nan 8.150 nan 0.000 0.446 18 E N -0.416 119.732 120.200 -0.086 0.000 2.051 18 E HA -0.128 4.222 4.350 0.000 0.000 0.192 18 E C 2.041 178.603 176.600 -0.063 0.000 0.991 18 E CA 1.389 57.782 56.400 -0.012 0.000 0.799 18 E CB -0.258 29.524 29.700 0.136 0.000 0.748 18 E HN 0.409 nan 8.360 nan 0.000 0.449 19 V N 1.665 121.416 119.914 -0.272 0.000 2.295 19 V HA -0.266 3.854 4.120 0.000 0.000 0.246 19 V C 2.382 178.397 176.094 -0.133 0.000 1.049 19 V CA 1.468 63.609 62.300 -0.264 0.000 1.024 19 V CB -0.482 31.045 31.823 -0.493 0.000 0.648 19 V HN 0.271 nan 8.190 nan 0.000 0.447 20 L N -0.391 120.755 121.223 -0.128 0.000 2.017 20 L HA -0.202 4.138 4.340 0.000 0.000 0.208 20 L C 2.695 179.540 176.870 -0.042 0.000 1.073 20 L CA 1.832 56.628 54.840 -0.075 0.000 0.745 20 L CB -0.603 41.415 42.059 -0.068 0.000 0.894 20 L HN 0.410 nan 8.230 nan 0.000 0.432 21 E N 0.240 120.420 120.200 -0.033 0.000 2.058 21 E HA -0.276 4.074 4.350 0.000 0.000 0.194 21 E C 2.186 178.783 176.600 -0.004 0.000 0.997 21 E CA 1.377 57.769 56.400 -0.013 0.000 0.801 21 E CB -0.056 29.643 29.700 -0.001 0.000 0.746 21 E HN 0.251 nan 8.360 nan 0.000 0.450 22 L N 0.763 121.991 121.223 0.008 0.000 2.131 22 L HA -0.106 4.234 4.340 0.000 0.000 0.210 22 L C 2.170 179.048 176.870 0.013 0.000 1.092 22 L CA 2.024 56.879 54.840 0.026 0.000 0.759 22 L CB -0.640 41.457 42.059 0.063 0.000 0.903 22 L HN 0.077 nan 8.230 nan 0.000 0.435 23 A N -0.646 122.175 122.820 0.001 0.000 1.933 23 A HA -0.052 4.268 4.320 0.000 0.000 0.218 23 A C 2.429 180.000 177.584 -0.022 0.000 1.175 23 A CA 1.582 53.625 52.037 0.010 0.000 0.628 23 A CB -0.977 18.028 19.000 0.009 0.000 0.814 23 A HN 0.546 nan 8.150 nan 0.000 0.444 24 A N -0.222 122.578 122.820 -0.033 0.000 1.929 24 A HA -0.094 4.226 4.320 0.000 0.000 0.216 24 A C 1.874 179.421 177.584 -0.062 0.000 1.176 24 A CA 1.453 53.455 52.037 -0.057 0.000 0.628 24 A CB -0.422 18.555 19.000 -0.038 0.000 0.816 24 A HN 0.619 nan 8.150 nan 0.000 0.444 25 E N -0.079 120.101 120.200 -0.033 0.000 2.077 25 E HA -0.128 4.222 4.350 0.000 0.000 0.193 25 E C 1.814 178.394 176.600 -0.033 0.000 0.989 25 E CA 1.146 57.532 56.400 -0.025 0.000 0.800 25 E CB -0.245 29.453 29.700 -0.003 0.000 0.746 25 E HN 0.598 nan 8.360 nan 0.000 0.452 26 L N 0.738 121.945 121.223 -0.025 0.000 2.240 26 L HA -0.099 4.241 4.340 0.000 0.000 0.211 26 L C 2.506 179.332 176.870 -0.074 0.000 1.106 26 L CA 0.706 55.542 54.840 -0.007 0.000 0.793 26 L CB -0.211 41.877 42.059 0.049 0.000 0.927 26 L HN 0.060 nan 8.230 nan 0.000 0.446 27 K N 0.887 121.137 120.400 -0.250 0.000 2.063 27 K HA -0.254 4.066 4.320 0.000 0.000 0.208 27 K C 2.219 178.667 176.600 -0.252 0.000 1.048 27 K CA 1.599 57.540 56.287 -0.576 0.000 0.928 27 K CB 0.066 32.207 32.500 -0.598 0.000 0.713 27 K HN 0.078 nan 8.250 nan 0.000 0.442 28 K N -0.079 120.236 120.400 -0.141 0.000 2.031 28 K HA -0.077 4.243 4.320 0.000 0.000 0.205 28 K C -0.317 176.259 176.600 -0.040 0.000 1.049 28 K CA 1.390 57.632 56.287 -0.075 0.000 0.939 28 K CB 0.312 32.780 32.500 -0.053 0.000 0.717 28 K HN 0.131 nan 8.250 nan 0.000 0.438 29 D N 0.981 121.365 120.400 -0.027 0.000 2.432 29 D HA 0.117 4.757 4.640 0.000 0.000 0.265 29 D C -2.146 174.163 176.300 0.015 0.000 1.160 29 D CA -1.470 52.528 54.000 -0.002 0.000 0.911 29 D CB 1.679 42.479 40.800 0.001 0.000 1.052 29 D HN 0.140 nan 8.370 nan 0.000 0.508 30 P HA -0.068 nan 4.420 nan 0.000 0.237 30 P C 1.186 178.519 177.300 0.055 0.000 1.178 30 P CA 0.505 63.644 63.100 0.065 0.000 0.766 30 P CB 0.378 32.134 31.700 0.093 0.000 0.876 31 V N -4.062 115.876 119.914 0.039 0.000 3.346 31 V HA 0.215 4.335 4.120 0.000 0.000 0.309 31 V C 1.763 177.874 176.094 0.028 0.000 1.457 31 V CA 0.617 62.938 62.300 0.035 0.000 1.069 31 V CB -0.578 31.265 31.823 0.032 0.000 0.944 31 V HN 0.049 nan 8.190 nan 0.000 0.449 32 S N 0.389 116.104 115.700 0.025 0.000 2.489 32 S HA 0.200 4.670 4.470 0.000 0.000 0.228 32 S C 0.942 175.555 174.600 0.021 0.000 0.995 32 S CA 0.071 58.283 58.200 0.020 0.000 0.934 32 S CB -0.228 62.982 63.200 0.015 0.000 0.771 32 S HN 0.592 nan 8.310 nan 0.000 0.522 33 R N 1.426 121.942 120.500 0.027 0.000 2.387 33 R HA 0.468 4.808 4.340 0.000 0.000 0.314 33 R C -0.371 175.947 176.300 0.030 0.000 0.958 33 R CA -0.296 55.820 56.100 0.027 0.000 0.846 33 R CB 0.946 31.265 30.300 0.032 0.000 1.147 33 R HN 0.219 nan 8.270 nan 0.000 0.447 34 R N 2.742 123.257 120.500 0.025 0.000 2.795 34 R HA 0.194 4.534 4.340 0.000 0.000 0.320 34 R C -1.857 174.457 176.300 0.023 0.000 1.223 34 R CA -1.238 54.877 56.100 0.026 0.000 1.305 34 R CB 1.350 31.664 30.300 0.023 0.000 1.318 34 R HN 0.409 nan 8.270 nan 0.000 0.636 35 P HA -0.005 nan 4.420 nan 0.000 0.237 35 P C 0.603 177.916 177.300 0.022 0.000 1.178 35 P CA 0.606 63.717 63.100 0.017 0.000 0.766 35 P CB 0.406 32.114 31.700 0.015 0.000 0.876 36 L N -0.520 120.722 121.223 0.031 0.000 2.965 36 L HA 0.213 4.553 4.340 0.000 0.000 0.254 36 L C 1.134 178.027 176.870 0.038 0.000 1.220 36 L CA -0.401 54.461 54.840 0.037 0.000 1.023 36 L CB -0.108 41.980 42.059 0.048 0.000 1.355 36 L HN -0.046 nan 8.230 nan 0.000 0.545 37 Q N 1.385 121.203 119.800 0.030 0.000 2.304 37 Q HA 0.121 4.461 4.340 0.000 0.000 0.301 37 Q C 0.546 176.561 176.000 0.025 0.000 1.063 37 Q CA 1.657 57.477 55.803 0.027 0.000 0.947 37 Q CB 1.089 29.839 28.738 0.021 0.000 1.201 37 Q HN 0.443 nan 8.270 nan 0.000 0.389 38 G N 4.757 113.573 108.800 0.026 0.000 4.444 38 G HA2 -0.042 3.918 3.960 0.000 0.000 0.158 38 G HA3 -0.042 3.918 3.960 0.000 0.000 0.158 38 G C -2.191 172.721 174.900 0.020 0.000 1.789 38 G CA 0.031 45.144 45.100 0.021 0.000 0.886 38 G HN 0.700 nan 8.290 nan 0.000 0.284 39 P HA 0.588 nan 4.420 nan 0.000 0.279 39 P C -0.653 176.674 177.300 0.045 0.000 1.239 39 P CA -0.281 62.848 63.100 0.049 0.000 0.789 39 P CB 1.167 32.918 31.700 0.085 0.000 0.933 40 R N 0.935 121.466 120.500 0.050 0.000 2.531 40 R HA 0.537 4.877 4.340 0.000 0.000 0.273 40 R C 0.747 177.092 176.300 0.076 0.000 1.070 40 R CA -0.327 55.804 56.100 0.051 0.000 1.112 40 R CB 0.648 30.973 30.300 0.042 0.000 1.049 40 R HN 0.692 nan 8.270 nan 0.000 0.508 41 G N -0.073 108.773 108.800 0.077 0.000 2.437 41 G HA2 0.504 4.464 3.960 0.000 0.000 0.319 41 G HA3 0.504 4.464 3.960 0.000 0.000 0.319 41 G C -0.992 173.953 174.900 0.075 0.000 1.158 41 G CA -0.438 44.721 45.100 0.099 0.000 0.899 41 G HN 0.272 nan 8.290 nan 0.000 0.502 42 V N 0.322 120.278 119.914 0.069 0.000 2.638 42 V HA 0.641 4.761 4.120 0.000 0.000 0.306 42 V C 0.286 176.388 176.094 0.013 0.000 1.052 42 V CA -0.926 61.393 62.300 0.033 0.000 0.885 42 V CB 1.623 33.463 31.823 0.028 0.000 0.999 42 V HN 1.133 nan 8.190 nan 0.000 0.424 43 A N 4.403 127.213 122.820 -0.017 0.000 2.354 43 A HA 0.687 5.007 4.320 0.000 0.000 0.281 43 A C -0.414 177.104 177.584 -0.109 0.000 1.174 43 A CA -0.257 51.753 52.037 -0.045 0.000 0.828 43 A CB 0.485 19.448 19.000 -0.062 0.000 1.099 43 A HN 0.793 nan 8.150 nan 0.000 0.516 44 V N 5.174 125.028 119.914 -0.100 0.000 2.313 44 V HA 0.354 4.474 4.120 0.000 0.000 0.278 44 V C -0.264 175.699 176.094 -0.218 0.000 1.017 44 V CA -0.034 62.149 62.300 -0.195 0.000 0.823 44 V CB 0.495 32.264 31.823 -0.091 0.000 1.010 44 V HN 0.719 nan 8.190 nan 0.000 0.443 45 I N 5.153 125.527 120.570 -0.328 0.000 2.389 45 I HA 0.505 4.675 4.170 0.000 0.000 0.288 45 I C -1.034 174.958 176.117 -0.208 0.000 0.999 45 I CA -0.307 60.893 61.300 -0.168 0.000 1.129 45 I CB 1.775 39.679 38.000 -0.160 0.000 1.288 45 I HN 0.387 nan 8.210 nan 0.000 0.444 46 F N 4.194 124.224 119.950 0.132 0.000 2.411 46 F HA 0.310 4.838 4.527 0.000 0.000 0.352 46 F C 1.029 176.878 175.800 0.082 0.000 1.123 46 F CA -0.528 57.524 58.000 0.087 0.000 1.044 46 F CB 1.102 40.131 39.000 0.049 0.000 1.135 46 F HN 0.415 nan 8.300 nan 0.000 0.461 47 D N 1.197 121.675 120.400 0.130 0.000 2.289 47 D HA -0.020 4.620 4.640 0.000 0.000 0.207 47 D C 0.486 176.835 176.300 0.082 0.000 0.966 47 D CA 1.077 55.112 54.000 0.059 0.000 0.868 47 D CB 0.307 40.980 40.800 -0.211 0.000 0.943 47 D HN 0.336 nan 8.370 nan 0.000 0.514 48 K N 0.234 120.663 120.400 0.048 0.000 2.501 48 K HA 0.260 4.580 4.320 0.000 0.000 0.252 48 K C -0.797 175.894 176.600 0.153 0.000 0.934 48 K CA -0.589 55.779 56.287 0.135 0.000 0.797 48 K CB 1.787 34.385 32.500 0.163 0.000 1.270 48 K HN -0.227 nan 8.250 nan 0.000 0.431 49 N N 0.959 119.702 118.700 0.073 0.000 2.371 49 N HA 0.112 4.853 4.740 0.000 0.000 0.243 49 N C -1.073 174.398 175.510 -0.066 0.000 1.287 49 N CA 0.166 53.159 53.050 -0.095 0.000 0.911 49 N CB 0.825 39.237 38.487 -0.125 0.000 1.142 49 N HN 0.466 nan 8.380 nan 0.000 0.451 50 S N 0.070 115.641 115.700 -0.215 0.000 2.325 50 S HA 0.096 4.566 4.470 0.000 0.000 0.228 50 S C 0.446 175.001 174.600 -0.075 0.000 0.942 50 S CA -0.732 57.443 58.200 -0.041 0.000 1.070 50 S CB 0.417 63.697 63.200 0.134 0.000 1.232 50 S HN 0.524 nan 8.310 nan 0.000 0.405 51 T N 4.470 119.011 114.554 -0.021 0.000 2.653 51 T HA -0.211 4.139 4.350 0.000 0.000 0.268 51 T C 2.053 176.889 174.700 0.228 0.000 1.035 51 T CA 2.075 64.222 62.100 0.080 0.000 1.154 51 T CB -0.335 68.600 68.868 0.111 0.000 0.862 51 T HN 0.836 nan 8.240 nan 0.000 0.441 52 R N 0.723 121.326 120.500 0.172 0.000 2.148 52 R HA -0.026 4.314 4.340 0.000 0.000 0.227 52 R C 2.023 178.465 176.300 0.236 0.000 1.103 52 R CA 1.542 57.748 56.100 0.177 0.000 0.983 52 R CB -0.850 29.507 30.300 0.094 0.000 0.874 52 R HN 0.228 nan 8.270 nan 0.000 0.451 53 T N 1.078 115.800 114.554 0.280 0.000 2.896 53 T HA -0.066 4.284 4.350 0.000 0.000 0.263 53 T C 1.720 176.727 174.700 0.512 0.000 1.050 53 T CA 1.356 63.704 62.100 0.413 0.000 1.140 53 T CB -0.155 69.038 68.868 0.542 0.000 0.877 53 T HN 0.392 nan 8.240 nan 0.000 0.457 54 R N 0.297 121.032 120.500 0.391 0.000 2.080 54 R HA -0.078 4.262 4.340 0.000 0.000 0.236 54 R C 2.002 178.426 176.300 0.208 0.000 1.137 54 R CA 1.591 57.875 56.100 0.307 0.000 0.943 54 R CB -0.613 29.666 30.300 -0.036 0.000 0.846 54 R HN 0.297 nan 8.270 nan 0.000 0.431 55 F N 1.095 121.104 119.950 0.099 0.000 2.069 55 F HA -0.263 4.264 4.527 0.000 0.000 0.298 55 F C 2.943 178.767 175.800 0.041 0.000 1.113 55 F CA 2.130 60.162 58.000 0.053 0.000 1.214 55 F CB -0.600 38.410 39.000 0.018 0.000 0.978 55 F HN 0.270 nan 8.300 nan 0.000 0.474 56 S N -0.181 115.654 115.700 0.224 0.000 2.356 56 S HA -0.235 4.235 4.470 0.000 0.000 0.223 56 S C 2.010 176.579 174.600 -0.052 0.000 1.032 56 S CA 1.353 59.562 58.200 0.016 0.000 1.005 56 S CB -1.214 61.927 63.200 -0.098 0.000 0.867 56 S HN 0.214 nan 8.310 nan 0.000 0.449 57 F N 2.051 122.072 119.950 0.118 0.000 2.128 57 F HA 0.178 4.705 4.527 0.000 0.000 0.295 57 F C 2.787 178.616 175.800 0.047 0.000 1.100 57 F CA 1.182 59.232 58.000 0.084 0.000 1.260 57 F CB -0.829 38.228 39.000 0.096 0.000 1.009 57 F HN 0.294 nan 8.300 nan 0.000 0.476 58 E N 0.402 120.739 120.200 0.228 0.000 2.070 58 E HA -0.249 4.101 4.350 0.000 0.000 0.197 58 E C 2.210 178.829 176.600 0.032 0.000 1.004 58 E CA 1.563 58.009 56.400 0.076 0.000 0.805 58 E CB -0.312 29.380 29.700 -0.013 0.000 0.744 58 E HN 0.388 nan 8.360 nan 0.000 0.451 59 L N -0.423 120.826 121.223 0.043 0.000 2.095 59 L HA 0.010 4.350 4.340 0.000 0.000 0.204 59 L C 2.530 179.424 176.870 0.040 0.000 1.080 59 L CA 0.928 55.787 54.840 0.033 0.000 0.759 59 L CB -0.412 41.678 42.059 0.053 0.000 0.914 59 L HN 0.291 nan 8.230 nan 0.000 0.439 60 G N 0.284 109.110 108.800 0.044 0.000 2.440 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 60 G C 1.550 176.496 174.900 0.076 0.000 1.154 60 G CA 0.977 46.104 45.100 0.044 0.000 0.767 60 G HN 0.288 nan 8.290 nan 0.000 0.552 61 I N 1.301 121.931 120.570 0.100 0.000 2.202 61 I HA -0.113 4.057 4.170 0.000 0.000 0.242 61 I C 3.263 179.412 176.117 0.053 0.000 1.091 61 I CA 1.027 62.380 61.300 0.088 0.000 1.368 61 I CB -0.164 37.887 38.000 0.085 0.000 1.058 61 I HN 0.231 nan 8.210 nan 0.000 0.410 62 A N -0.121 122.717 122.820 0.029 0.000 1.933 62 A HA -0.258 4.062 4.320 0.000 0.000 0.218 62 A C 2.224 179.829 177.584 0.037 0.000 1.175 62 A CA 1.573 53.622 52.037 0.021 0.000 0.628 62 A CB -0.574 18.425 19.000 -0.001 0.000 0.814 62 A HN 0.491 nan 8.150 nan 0.000 0.444 63 Q N -0.659 119.166 119.800 0.041 0.000 2.369 63 Q HA 0.123 4.463 4.340 0.000 0.000 0.206 63 Q C 1.476 177.505 176.000 0.047 0.000 0.963 63 Q CA 0.532 56.361 55.803 0.045 0.000 0.894 63 Q CB -0.146 28.622 28.738 0.049 0.000 0.965 63 Q HN 0.661 nan 8.270 nan 0.000 0.475 64 L N -0.902 120.353 121.223 0.052 0.000 2.610 64 L HA 0.097 4.437 4.340 0.000 0.000 0.232 64 L C 1.086 177.984 176.870 0.046 0.000 1.149 64 L CA 0.534 55.405 54.840 0.051 0.000 0.872 64 L CB -0.079 42.017 42.059 0.060 0.000 0.992 64 L HN 0.419 nan 8.230 nan 0.000 0.447 65 G N -0.382 108.446 108.800 0.046 0.000 2.157 65 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 65 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 65 G C 0.456 175.390 174.900 0.056 0.000 0.982 65 G CA -0.196 44.931 45.100 0.045 0.000 0.650 65 G HN 0.508 nan 8.290 nan 0.000 0.527 66 G N -1.225 107.612 108.800 0.061 0.000 2.557 66 G HA2 0.606 4.566 3.960 0.000 0.000 0.302 66 G HA3 0.606 4.566 3.960 0.000 0.000 0.302 66 G C -0.698 174.268 174.900 0.110 0.000 1.311 66 G CA -0.220 44.927 45.100 0.079 0.000 1.030 66 G HN 0.822 nan 8.290 nan 0.000 0.509 67 H N -1.008 118.077 119.070 0.025 0.000 2.658 67 H HA 0.594 5.150 4.556 0.000 0.000 0.337 67 H C -0.027 175.315 175.328 0.023 0.000 1.009 67 H CA -0.414 55.646 56.048 0.021 0.000 1.231 67 H CB 1.240 31.007 29.762 0.009 0.000 1.508 67 H HN 0.625 nan 8.280 nan 0.000 0.517 68 A N 4.896 127.548 122.820 -0.279 0.000 2.354 68 A HA 0.415 4.735 4.320 0.000 0.000 0.281 68 A C -0.522 177.006 177.584 -0.093 0.000 1.174 68 A CA -0.550 51.413 52.037 -0.125 0.000 0.828 68 A CB 0.208 19.154 19.000 -0.090 0.000 1.099 68 A HN 0.528 nan 8.150 nan 0.000 0.516 69 V N 4.573 124.530 119.914 0.073 0.000 2.364 69 V HA 0.227 4.347 4.120 0.000 0.000 0.272 69 V C 0.024 176.151 176.094 0.055 0.000 1.036 69 V CA -0.291 62.070 62.300 0.101 0.000 0.880 69 V CB 1.232 33.114 31.823 0.099 0.000 0.991 69 V HN 0.603 nan 8.190 nan 0.000 0.460 70 V N 6.464 126.419 119.914 0.067 0.000 2.370 70 V HA 0.451 4.571 4.120 0.000 0.000 0.279 70 V C -0.030 176.140 176.094 0.125 0.000 1.029 70 V CA -0.424 61.947 62.300 0.117 0.000 0.870 70 V CB 1.746 33.652 31.823 0.139 0.000 0.984 70 V HN 0.653 nan 8.190 nan 0.000 0.451 71 V N 4.058 124.065 119.914 0.155 0.000 2.495 71 V HA 0.617 4.737 4.120 0.000 0.000 0.298 71 V C -0.378 175.858 176.094 0.238 0.000 1.031 71 V CA -0.397 61.988 62.300 0.142 0.000 0.871 71 V CB 1.859 33.724 31.823 0.070 0.000 0.988 71 V HN 0.844 nan 8.190 nan 0.000 0.432 72 D N 3.259 123.761 120.400 0.170 0.000 2.411 72 D HA 0.296 4.936 4.640 0.000 0.000 0.251 72 D C 1.354 177.750 176.300 0.161 0.000 1.201 72 D CA 0.646 54.735 54.000 0.148 0.000 0.996 72 D CB 2.081 42.926 40.800 0.074 0.000 1.101 72 D HN 0.817 nan 8.370 nan 0.000 0.504 73 S N -0.675 115.106 115.700 0.135 0.000 2.489 73 S HA 0.007 4.477 4.470 0.000 0.000 0.228 73 S C 1.798 176.457 174.600 0.098 0.000 0.995 73 S CA 0.607 58.886 58.200 0.132 0.000 0.934 73 S CB -0.177 63.101 63.200 0.130 0.000 0.771 73 S HN 0.489 nan 8.310 nan 0.000 0.522 74 G N 0.596 109.440 108.800 0.073 0.000 2.708 74 G HA2 0.202 4.162 3.960 0.000 0.000 0.210 74 G HA3 0.202 4.162 3.960 0.000 0.000 0.210 74 G C 0.310 175.244 174.900 0.057 0.000 1.141 74 G CA 0.000 45.135 45.100 0.057 0.000 0.788 74 G HN 0.494 nan 8.290 nan 0.000 0.531 75 S N -0.306 115.436 115.700 0.069 0.000 2.638 75 S HA 0.482 4.952 4.470 0.000 0.000 0.298 75 S C 0.263 174.906 174.600 0.072 0.000 1.111 75 S CA -0.591 57.647 58.200 0.062 0.000 1.027 75 S CB 1.216 64.452 63.200 0.060 0.000 1.064 75 S HN 0.255 nan 8.310 nan 0.000 0.525 76 T N 2.605 117.195 114.554 0.060 0.000 2.908 76 T HA 0.051 4.401 4.350 0.000 0.000 0.301 76 T C 0.266 175.014 174.700 0.080 0.000 1.019 76 T CA -0.014 62.125 62.100 0.064 0.000 1.152 76 T CB 0.069 68.966 68.868 0.049 0.000 0.966 76 T HN 0.497 nan 8.240 nan 0.000 0.540 77 Q N 1.289 121.150 119.800 0.102 0.000 2.395 77 Q HA 0.056 4.396 4.340 0.000 0.000 0.271 77 Q C 1.002 177.075 176.000 0.121 0.000 1.026 77 Q CA -0.578 55.308 55.803 0.138 0.000 0.900 77 Q CB 0.514 29.352 28.738 0.166 0.000 1.266 77 Q HN 0.562 nan 8.270 nan 0.000 0.430 78 L N 2.973 124.286 121.223 0.149 0.000 1.990 78 L HA -0.163 4.177 4.340 0.000 0.000 0.213 78 L C 1.999 178.916 176.870 0.078 0.000 1.072 78 L CA 2.532 57.427 54.840 0.091 0.000 0.755 78 L CB -0.796 41.313 42.059 0.084 0.000 0.889 78 L HN 0.903 nan 8.230 nan 0.000 0.432 79 G N -2.319 106.556 108.800 0.125 0.000 2.712 79 G HA2 -0.128 3.832 3.960 0.000 0.000 0.212 79 G HA3 -0.128 3.832 3.960 0.000 0.000 0.212 79 G C 1.771 176.712 174.900 0.069 0.000 1.142 79 G CA -0.051 45.105 45.100 0.094 0.000 0.789 79 G HN 0.191 nan 8.290 nan 0.000 0.535 80 R N -0.161 120.383 120.500 0.073 0.000 2.092 80 R HA -0.061 4.279 4.340 0.000 0.000 0.231 80 R C 1.628 177.953 176.300 0.041 0.000 1.119 80 R CA 1.573 57.707 56.100 0.058 0.000 0.970 80 R CB 0.028 30.366 30.300 0.063 0.000 0.864 80 R HN 0.253 nan 8.270 nan 0.000 0.440 81 D N -0.423 119.999 120.400 0.036 0.000 2.423 81 D HA -0.001 4.639 4.640 0.000 0.000 0.212 81 D C -0.136 176.174 176.300 0.018 0.000 1.060 81 D CA 0.339 54.354 54.000 0.026 0.000 0.872 81 D CB 0.728 41.544 40.800 0.026 0.000 1.012 81 D HN 0.346 nan 8.370 nan 0.000 0.503 82 E N -1.313 118.896 120.200 0.016 0.000 2.445 82 E HA 0.280 4.630 4.350 0.000 0.000 0.279 82 E C -0.809 175.796 176.600 0.008 0.000 1.018 82 E CA -0.885 55.519 56.400 0.007 0.000 0.816 82 E CB 0.639 30.337 29.700 -0.002 0.000 1.356 82 E HN -0.047 nan 8.360 nan 0.000 0.462 83 T N -0.389 114.167 114.554 0.003 0.000 2.916 83 T HA 0.154 4.504 4.350 0.000 0.000 0.303 83 T C 1.530 176.224 174.700 -0.009 0.000 1.025 83 T CA -0.437 61.666 62.100 0.005 0.000 1.142 83 T CB 0.296 69.165 68.868 0.003 0.000 0.947 83 T HN 0.535 nan 8.240 nan 0.000 0.544 84 L N 1.709 122.933 121.223 0.001 0.000 2.064 84 L HA -0.257 4.083 4.340 0.000 0.000 0.216 84 L C 3.080 179.916 176.870 -0.057 0.000 1.077 84 L CA 1.708 56.528 54.840 -0.033 0.000 0.766 84 L CB -0.633 41.439 42.059 0.022 0.000 0.890 84 L HN 0.721 nan 8.230 nan 0.000 0.435 85 Q N -0.387 119.396 119.800 -0.028 0.000 2.135 85 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 85 Q C 1.910 177.882 176.000 -0.046 0.000 0.981 85 Q CA 1.706 57.489 55.803 -0.033 0.000 0.856 85 Q CB -0.161 28.567 28.738 -0.016 0.000 0.902 85 Q HN 0.434 nan 8.270 nan 0.000 0.425 86 D N -1.040 119.335 120.400 -0.041 0.000 2.117 86 D HA -0.097 4.543 4.640 0.000 0.000 0.198 86 D C 1.709 177.970 176.300 -0.066 0.000 0.982 86 D CA 1.472 55.445 54.000 -0.046 0.000 0.828 86 D CB -0.274 40.507 40.800 -0.031 0.000 0.967 86 D HN 0.216 nan 8.370 nan 0.000 0.464 87 T N 0.572 115.079 114.554 -0.078 0.000 2.788 87 T HA -0.109 4.241 4.350 0.000 0.000 0.268 87 T C 1.963 176.584 174.700 -0.131 0.000 1.044 87 T CA 1.391 63.427 62.100 -0.105 0.000 1.139 87 T CB -0.206 68.579 68.868 -0.138 0.000 0.867 87 T HN 0.182 nan 8.240 nan 0.000 0.454 88 A N 1.638 124.378 122.820 -0.134 0.000 1.930 88 A HA -0.065 4.255 4.320 0.000 0.000 0.217 88 A C 2.275 179.797 177.584 -0.103 0.000 1.175 88 A CA 1.232 53.192 52.037 -0.129 0.000 0.627 88 A CB -0.324 18.611 19.000 -0.108 0.000 0.815 88 A HN 0.400 nan 8.150 nan 0.000 0.443 89 K N -0.430 119.914 120.400 -0.092 0.000 2.097 89 K HA -0.035 4.285 4.320 0.000 0.000 0.205 89 K C 1.887 178.406 176.600 -0.136 0.000 1.050 89 K CA 1.297 57.529 56.287 -0.092 0.000 0.938 89 K CB -0.272 32.184 32.500 -0.073 0.000 0.718 89 K HN 0.326 nan 8.250 nan 0.000 0.442 90 V N 1.921 121.742 119.914 -0.155 0.000 2.323 90 V HA -0.204 3.916 4.120 0.000 0.000 0.244 90 V C 2.257 178.165 176.094 -0.309 0.000 1.041 90 V CA 1.384 63.535 62.300 -0.248 0.000 1.025 90 V CB -0.352 31.374 31.823 -0.163 0.000 0.656 90 V HN 0.262 nan 8.190 nan 0.000 0.451 91 L N -0.014 121.113 121.223 -0.161 0.000 2.081 91 L HA -0.203 4.137 4.340 0.000 0.000 0.212 91 L C 2.514 179.324 176.870 -0.100 0.000 1.080 91 L CA 1.695 56.482 54.840 -0.088 0.000 0.754 91 L CB -0.583 41.423 42.059 -0.090 0.000 0.893 91 L HN 0.310 nan 8.230 nan 0.000 0.433 92 S N -0.828 114.800 115.700 -0.119 0.000 2.474 92 S HA -0.065 4.405 4.470 0.000 0.000 0.235 92 S C 1.845 176.376 174.600 -0.115 0.000 0.997 92 S CA 0.736 58.883 58.200 -0.088 0.000 0.949 92 S CB -0.120 63.037 63.200 -0.072 0.000 0.766 92 S HN 0.327 nan 8.310 nan 0.000 0.517 93 R N -0.428 119.934 120.500 -0.230 0.000 2.254 93 R HA 0.198 4.538 4.340 0.000 0.000 0.195 93 R C 0.737 176.915 176.300 -0.203 0.000 0.957 93 R CA 0.602 56.543 56.100 -0.265 0.000 1.024 93 R CB -0.298 29.762 30.300 -0.401 0.000 0.952 93 R HN 0.476 nan 8.270 nan 0.000 0.484 94 Y N -0.565 119.722 120.300 -0.022 0.000 2.535 94 Y HA 0.169 4.719 4.550 0.000 0.000 0.266 94 Y C 1.145 177.037 175.900 -0.012 0.000 1.088 94 Y CA -0.852 57.237 58.100 -0.019 0.000 1.285 94 Y CB 0.288 38.735 38.460 -0.022 0.000 1.166 94 Y HN -0.251 nan 8.280 nan 0.000 0.525 95 V N -3.230 116.756 119.914 0.121 0.000 3.074 95 V HA 0.554 4.674 4.120 0.000 0.000 0.314 95 V C -0.306 175.811 176.094 0.037 0.000 1.117 95 V CA -0.798 61.548 62.300 0.077 0.000 1.014 95 V CB 2.312 34.174 31.823 0.065 0.000 1.057 95 V HN -0.169 nan 8.190 nan 0.000 0.438 96 D N 1.218 121.639 120.400 0.034 0.000 2.367 96 D HA 0.612 5.252 4.640 0.000 0.000 0.207 96 D C 0.504 176.817 176.300 0.021 0.000 1.034 96 D CA 1.465 55.478 54.000 0.022 0.000 0.861 96 D CB 1.010 41.824 40.800 0.024 0.000 0.943 96 D HN 1.101 nan 8.370 nan 0.000 0.515 97 A N -0.114 122.719 122.820 0.022 0.000 2.612 97 A HA 0.665 4.985 4.320 0.000 0.000 0.293 97 A C -1.620 175.962 177.584 -0.003 0.000 1.075 97 A CA -0.644 51.407 52.037 0.023 0.000 0.680 97 A CB 1.013 20.034 19.000 0.035 0.000 1.279 97 A HN 0.007 nan 8.150 nan 0.000 0.411 98 I N 1.306 121.872 120.570 -0.007 0.000 2.410 98 I HA 0.439 4.609 4.170 0.000 0.000 0.286 98 I C -0.771 175.302 176.117 -0.073 0.000 1.009 98 I CA -0.842 60.423 61.300 -0.058 0.000 1.111 98 I CB 1.862 39.816 38.000 -0.076 0.000 1.262 98 I HN 0.321 nan 8.210 nan 0.000 0.443 99 V N 5.860 125.670 119.914 -0.173 0.000 2.427 99 V HA 0.402 4.523 4.120 0.000 0.000 0.286 99 V C -1.132 174.844 176.094 -0.196 0.000 1.034 99 V CA -0.357 61.763 62.300 -0.301 0.000 0.893 99 V CB 1.687 33.074 31.823 -0.727 0.000 0.982 99 V HN 0.649 nan 8.190 nan 0.000 0.452 100 W N 6.205 127.289 121.300 -0.359 0.000 3.042 100 W HA 0.494 5.154 4.660 0.000 0.000 0.337 100 W C -0.720 175.617 176.519 -0.302 0.000 1.086 100 W CA -1.186 55.964 57.345 -0.325 0.000 1.236 100 W CB 1.368 30.704 29.460 -0.207 0.000 1.381 100 W HN 0.350 nan 8.180 nan 0.000 0.472 101 R N 4.421 124.743 120.500 -0.297 0.000 2.215 101 R HA 0.533 4.873 4.340 0.000 0.000 0.336 101 R C -0.640 175.232 176.300 -0.714 0.000 0.996 101 R CA 0.353 56.211 56.100 -0.403 0.000 0.847 101 R CB 1.507 31.708 30.300 -0.166 0.000 1.127 101 R HN 0.652 nan 8.270 nan 0.000 0.465 102 T N 1.951 115.958 114.554 -0.911 0.000 2.654 102 T HA 0.474 4.824 4.350 0.000 0.000 0.289 102 T C 0.145 174.330 174.700 -0.860 0.000 1.062 102 T CA -0.434 60.984 62.100 -1.137 0.000 1.041 102 T CB 0.583 68.497 68.868 -1.591 0.000 1.417 102 T HN 0.250 nan 8.240 nan 0.000 0.510 103 F N 1.002 120.774 119.950 -0.297 0.000 2.335 103 F HA 0.533 5.060 4.527 0.000 0.000 0.249 103 F C 1.957 177.656 175.800 -0.167 0.000 1.162 103 F CA 0.334 58.228 58.000 -0.176 0.000 1.015 103 F CB -0.968 37.968 39.000 -0.108 0.000 1.054 103 F HN 0.636 nan 8.300 nan 0.000 0.587 104 G N -0.412 108.445 108.800 0.094 0.000 2.483 104 G HA2 0.223 4.183 3.960 0.000 0.000 0.248 104 G HA3 0.223 4.183 3.960 0.000 0.000 0.248 104 G C 0.275 175.151 174.900 -0.040 0.000 1.248 104 G CA -0.263 44.845 45.100 0.013 0.000 0.838 104 G HN 0.309 nan 8.290 nan 0.000 0.566 105 Q N -0.095 119.694 119.800 -0.018 0.000 2.364 105 Q HA -0.119 4.221 4.340 0.000 0.000 0.209 105 Q C 2.373 178.376 176.000 0.004 0.000 0.977 105 Q CA 1.667 57.473 55.803 0.004 0.000 0.885 105 Q CB 0.045 28.835 28.738 0.087 0.000 0.941 105 Q HN 0.815 nan 8.270 nan 0.000 0.464 106 E N 0.048 120.255 120.200 0.011 0.000 2.208 106 E HA -0.213 4.137 4.350 0.000 0.000 0.193 106 E C 1.391 178.019 176.600 0.047 0.000 0.988 106 E CA 0.898 57.314 56.400 0.027 0.000 0.828 106 E CB -0.079 29.638 29.700 0.028 0.000 0.763 106 E HN 0.403 nan 8.360 nan 0.000 0.478 107 R N 0.346 120.870 120.500 0.040 0.000 2.075 107 R HA 0.059 4.399 4.340 0.000 0.000 0.232 107 R C 2.780 179.212 176.300 0.220 0.000 1.126 107 R CA 1.233 57.409 56.100 0.126 0.000 0.963 107 R CB -0.337 29.994 30.300 0.053 0.000 0.858 107 R HN 0.161 nan 8.270 nan 0.000 0.435 108 L N 0.977 122.228 121.223 0.046 0.000 1.970 108 L HA -0.242 4.098 4.340 0.000 0.000 0.212 108 L C 1.884 178.814 176.870 0.100 0.000 1.071 108 L CA 1.386 56.300 54.840 0.122 0.000 0.751 108 L CB -0.545 41.499 42.059 -0.025 0.000 0.889 108 L HN 0.210 nan 8.230 nan 0.000 0.432 109 D N 0.164 120.584 120.400 0.033 0.000 2.133 109 D HA -0.229 4.411 4.640 0.000 0.000 0.195 109 D C 2.146 178.453 176.300 0.011 0.000 0.997 109 D CA 1.594 55.594 54.000 -0.001 0.000 0.840 109 D CB -0.161 40.641 40.800 0.004 0.000 0.947 109 D HN 0.398 nan 8.370 nan 0.000 0.452 110 A N 0.911 123.763 122.820 0.054 0.000 1.908 110 A HA -0.211 4.109 4.320 0.000 0.000 0.218 110 A C 2.223 179.827 177.584 0.034 0.000 1.181 110 A CA 2.018 54.086 52.037 0.052 0.000 0.627 110 A CB -0.580 18.469 19.000 0.082 0.000 0.818 110 A HN 0.209 nan 8.150 nan 0.000 0.445 111 M N -0.222 119.418 119.600 0.066 0.000 2.175 111 M HA 0.030 4.510 4.480 0.000 0.000 0.264 111 M C 2.065 178.330 176.300 -0.059 0.000 1.063 111 M CA 1.800 57.099 55.300 -0.002 0.000 1.119 111 M CB -0.283 32.334 32.600 0.029 0.000 1.377 111 M HN 0.346 nan 8.290 nan 0.000 0.415 112 A N -0.831 121.918 122.820 -0.118 0.000 2.016 112 A HA -0.055 4.265 4.320 0.000 0.000 0.217 112 A C 2.187 179.670 177.584 -0.168 0.000 1.162 112 A CA 1.482 53.315 52.037 -0.340 0.000 0.662 112 A CB -1.077 17.531 19.000 -0.653 0.000 0.812 112 A HN 0.677 nan 8.150 nan 0.000 0.450 113 S N -0.055 115.603 115.700 -0.071 0.000 2.423 113 S HA -0.085 4.385 4.470 0.000 0.000 0.231 113 S C 1.497 176.104 174.600 0.012 0.000 1.014 113 S CA 1.421 59.615 58.200 -0.008 0.000 0.965 113 S CB -0.680 62.518 63.200 -0.003 0.000 0.785 113 S HN 1.077 nan 8.310 nan 0.000 0.495 114 V N -2.405 117.508 119.914 -0.001 0.000 3.635 114 V HA 0.649 4.769 4.120 0.000 0.000 0.266 114 V C 0.874 176.971 176.094 0.004 0.000 1.316 114 V CA -0.214 62.086 62.300 0.001 0.000 1.060 114 V CB -0.750 31.065 31.823 -0.013 0.000 0.820 114 V HN 0.535 nan 8.190 nan 0.000 0.447 115 A N 1.963 124.790 122.820 0.012 0.000 2.477 115 A HA 0.463 4.783 4.320 0.000 0.000 0.246 115 A C 1.174 178.798 177.584 0.067 0.000 1.078 115 A CA 0.690 52.742 52.037 0.026 0.000 0.770 115 A CB 0.080 19.100 19.000 0.033 0.000 1.011 115 A HN 0.813 nan 8.150 nan 0.000 0.494 116 T N -0.543 114.028 114.554 0.028 0.000 3.235 116 T HA 0.396 4.746 4.350 0.000 0.000 0.251 116 T C 0.236 174.946 174.700 0.016 0.000 1.060 116 T CA 0.385 62.496 62.100 0.019 0.000 0.949 116 T CB -1.525 67.338 68.868 -0.008 0.000 1.020 116 T HN 1.409 nan 8.240 nan 0.000 0.564 117 V N -4.020 115.922 119.914 0.047 0.000 3.159 117 V HA 0.721 4.841 4.120 0.000 0.000 0.308 117 V C -3.324 172.823 176.094 0.088 0.000 1.190 117 V CA -3.426 58.893 62.300 0.032 0.000 1.037 117 V CB 1.581 33.416 31.823 0.021 0.000 1.060 117 V HN -0.198 nan 8.190 nan 0.000 0.437 118 P HA 0.249 nan 4.420 nan 0.000 0.264 118 P C -0.612 176.832 177.300 0.239 0.000 1.193 118 P CA 0.244 63.414 63.100 0.116 0.000 0.763 118 P CB 0.641 32.381 31.700 0.068 0.000 0.810 119 V N 5.793 125.983 119.914 0.461 0.000 2.483 119 V HA 0.424 4.544 4.120 0.000 0.000 0.295 119 V C 0.404 176.645 176.094 0.246 0.000 1.035 119 V CA -0.376 62.068 62.300 0.241 0.000 0.896 119 V CB 1.306 33.190 31.823 0.100 0.000 0.986 119 V HN 0.383 nan 8.190 nan 0.000 0.447 120 I N 3.455 124.127 120.570 0.169 0.000 2.498 120 I HA 0.356 4.526 4.170 0.000 0.000 0.290 120 I C -0.258 175.938 176.117 0.132 0.000 1.032 120 I CA -0.726 60.697 61.300 0.206 0.000 1.073 120 I CB 2.054 40.158 38.000 0.173 0.000 1.251 120 I HN 0.498 nan 8.210 nan 0.000 0.426 121 N N 4.562 123.340 118.700 0.129 0.000 2.400 121 N HA 0.171 4.911 4.740 0.000 0.000 0.267 121 N C 0.709 176.286 175.510 0.111 0.000 1.208 121 N CA 0.183 53.259 53.050 0.044 0.000 0.951 121 N CB 1.360 39.826 38.487 -0.035 0.000 1.227 121 N HN 0.780 nan 8.380 nan 0.000 0.488 122 A N 4.108 126.944 122.820 0.027 0.000 1.930 122 A HA 0.114 4.434 4.320 0.000 0.000 0.217 122 A C 0.708 178.335 177.584 0.071 0.000 1.175 122 A CA 0.843 52.946 52.037 0.111 0.000 0.627 122 A CB 0.005 18.971 19.000 -0.058 0.000 0.815 122 A HN 0.664 nan 8.150 nan 0.000 0.443 123 L N -0.722 120.435 121.223 -0.109 0.000 3.729 123 L HA 0.283 4.623 4.340 0.000 0.000 0.263 123 L C -1.108 175.615 176.870 -0.246 0.000 0.992 123 L CA -0.114 54.558 54.840 -0.282 0.000 1.118 123 L CB 1.490 43.303 42.059 -0.410 0.000 1.885 123 L HN 0.355 nan 8.230 nan 0.000 0.531 124 S N 0.777 116.369 115.700 -0.180 0.000 2.704 124 S HA 0.532 5.002 4.470 0.000 0.000 0.296 124 S C 0.078 174.618 174.600 -0.100 0.000 1.138 124 S CA -0.805 57.293 58.200 -0.170 0.000 0.875 124 S CB 1.943 65.063 63.200 -0.134 0.000 1.151 124 S HN 0.612 nan 8.310 nan 0.000 0.500 125 D N 1.067 121.435 120.400 -0.053 0.000 2.158 125 D HA -0.112 4.529 4.640 0.000 0.000 0.197 125 D C 1.633 177.871 176.300 -0.103 0.000 0.995 125 D CA 1.713 55.698 54.000 -0.026 0.000 0.846 125 D CB -0.039 40.773 40.800 0.020 0.000 0.941 125 D HN 0.750 nan 8.370 nan 0.000 0.456 126 E N -1.003 119.087 120.200 -0.182 0.000 2.216 126 E HA 0.056 4.406 4.350 0.000 0.000 0.192 126 E C 0.235 176.387 176.600 -0.748 0.000 0.973 126 E CA 0.445 56.580 56.400 -0.442 0.000 0.851 126 E CB 0.366 29.713 29.700 -0.588 0.000 0.804 126 E HN 0.232 nan 8.360 nan 0.000 0.477 127 F N -0.604 119.359 119.950 0.022 0.000 2.613 127 F HA 0.383 4.910 4.527 0.000 0.000 0.314 127 F C 0.097 175.916 175.800 0.033 0.000 1.075 127 F CA -1.072 56.940 58.000 0.021 0.000 0.945 127 F CB 1.493 40.465 39.000 -0.046 0.000 1.310 127 F HN -0.118 nan 8.300 nan 0.000 0.467 128 H N 2.755 121.925 119.070 0.166 0.000 2.511 128 H HA 0.337 4.893 4.556 0.000 0.000 0.228 128 H C -2.303 173.081 175.328 0.093 0.000 1.424 128 H CA -2.896 53.211 56.048 0.098 0.000 1.321 128 H CB 0.790 30.588 29.762 0.061 0.000 1.720 128 H HN 0.172 nan 8.280 nan 0.000 0.512 129 P HA -0.100 nan 4.420 nan 0.000 0.219 129 P C 1.345 178.810 177.300 0.275 0.000 1.150 129 P CA 0.682 63.842 63.100 0.100 0.000 0.814 129 P CB 0.284 31.784 31.700 -0.334 0.000 0.787 130 C N -0.590 118.936 119.300 0.377 0.000 2.435 130 C HA -0.076 4.384 4.460 0.000 0.000 0.279 130 C C 2.944 177.968 174.990 0.057 0.000 1.321 130 C CA 0.949 60.152 59.018 0.309 0.000 1.752 130 C CB -1.821 26.155 27.740 0.392 0.000 1.959 130 C HN 0.226 nan 8.230 nan 0.000 0.500 131 Q N 1.073 120.770 119.800 -0.172 0.000 2.084 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 131 Q C 2.069 177.976 176.000 -0.154 0.000 0.978 131 Q CA 1.884 57.475 55.803 -0.354 0.000 0.844 131 Q CB -0.411 27.768 28.738 -0.931 0.000 0.898 131 Q HN 0.470 nan 8.270 nan 0.000 0.426 132 V N 0.265 120.129 119.914 -0.084 0.000 2.548 132 V HA -0.203 3.917 4.120 0.000 0.000 0.249 132 V C 2.249 178.343 176.094 0.000 0.000 1.055 132 V CA 1.266 63.550 62.300 -0.027 0.000 1.065 132 V CB -0.492 31.331 31.823 -0.000 0.000 0.681 132 V HN 0.381 nan 8.190 nan 0.000 0.462 133 L N 0.125 121.368 121.223 0.033 0.000 2.013 133 L HA -0.243 4.097 4.340 0.000 0.000 0.212 133 L C 2.723 179.585 176.870 -0.014 0.000 1.073 133 L CA 1.975 56.821 54.840 0.009 0.000 0.753 133 L CB -0.795 41.267 42.059 0.005 0.000 0.890 133 L HN 0.397 nan 8.230 nan 0.000 0.432 134 A N -0.493 122.313 122.820 -0.022 0.000 1.930 134 A HA -0.211 4.109 4.320 0.000 0.000 0.217 134 A C 1.862 179.437 177.584 -0.014 0.000 1.175 134 A CA 1.824 53.849 52.037 -0.021 0.000 0.627 134 A CB -0.473 18.504 19.000 -0.038 0.000 0.815 134 A HN 0.360 nan 8.150 nan 0.000 0.443 135 D N 0.250 120.636 120.400 -0.024 0.000 2.092 135 D HA -0.140 4.500 4.640 0.000 0.000 0.193 135 D C 1.937 178.233 176.300 -0.007 0.000 0.994 135 D CA 1.144 55.135 54.000 -0.015 0.000 0.828 135 D CB -0.410 40.379 40.800 -0.019 0.000 0.963 135 D HN 0.434 nan 8.370 nan 0.000 0.450 136 L N 0.407 121.624 121.223 -0.009 0.000 2.042 136 L HA -0.213 4.127 4.340 0.000 0.000 0.210 136 L C 2.628 179.493 176.870 -0.009 0.000 1.076 136 L CA 1.176 56.010 54.840 -0.010 0.000 0.749 136 L CB -0.442 41.607 42.059 -0.016 0.000 0.893 136 L HN 0.096 nan 8.230 nan 0.000 0.432 137 Q N -0.502 119.293 119.800 -0.008 0.000 2.096 137 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 137 Q C 2.177 178.181 176.000 0.006 0.000 0.982 137 Q CA 2.383 58.186 55.803 -0.001 0.000 0.850 137 Q CB -0.058 28.687 28.738 0.012 0.000 0.901 137 Q HN 0.492 nan 8.270 nan 0.000 0.422 138 T N -1.160 113.399 114.554 0.009 0.000 3.014 138 T HA 0.004 4.354 4.350 0.000 0.000 0.263 138 T C 1.715 176.418 174.700 0.006 0.000 1.078 138 T CA 0.665 62.772 62.100 0.012 0.000 1.135 138 T CB -0.142 68.734 68.868 0.014 0.000 0.895 138 T HN 0.332 nan 8.240 nan 0.000 0.480 139 I N 1.608 122.180 120.570 0.003 0.000 2.315 139 I HA 0.021 4.191 4.170 0.000 0.000 0.248 139 I C 3.063 179.181 176.117 0.003 0.000 1.117 139 I CA 1.065 62.368 61.300 0.005 0.000 1.404 139 I CB -0.451 37.553 38.000 0.006 0.000 1.071 139 I HN 0.336 nan 8.210 nan 0.000 0.419 140 A N 1.139 123.958 122.820 -0.001 0.000 1.933 140 A HA -0.227 4.093 4.320 0.000 0.000 0.218 140 A C 2.257 179.840 177.584 -0.003 0.000 1.175 140 A CA 1.887 53.921 52.037 -0.004 0.000 0.628 140 A CB -0.650 18.344 19.000 -0.009 0.000 0.814 140 A HN 0.641 nan 8.150 nan 0.000 0.444 141 E N -1.114 119.085 120.200 -0.001 0.000 2.158 141 E HA -0.132 4.218 4.350 0.000 0.000 0.191 141 E C 1.827 178.428 176.600 0.002 0.000 0.982 141 E CA 0.478 56.878 56.400 -0.001 0.000 0.823 141 E CB -0.237 29.463 29.700 -0.001 0.000 0.766 141 E HN 0.356 nan 8.360 nan 0.000 0.468 142 R N 1.002 121.504 120.500 0.004 0.000 2.093 142 R HA 0.085 4.425 4.340 0.000 0.000 0.224 142 R C 1.808 178.112 176.300 0.005 0.000 1.101 142 R CA 1.050 57.153 56.100 0.005 0.000 0.979 142 R CB -0.002 30.301 30.300 0.006 0.000 0.877 142 R HN 0.267 nan 8.270 nan 0.000 0.441 143 K N -1.388 119.015 120.400 0.005 0.000 2.474 143 K HA 0.268 4.588 4.320 0.000 0.000 0.204 143 K C 1.031 177.634 176.600 0.005 0.000 1.220 143 K CA 0.654 56.945 56.287 0.007 0.000 0.966 143 K CB 1.535 34.041 32.500 0.010 0.000 1.049 143 K HN 0.212 nan 8.250 nan 0.000 0.554 144 G N 2.120 110.922 108.800 0.002 0.000 2.936 144 G HA2 -0.256 3.704 3.960 0.000 0.000 0.237 144 G HA3 -0.256 3.704 3.960 0.000 0.000 0.237 144 G C -0.396 174.503 174.900 -0.001 0.000 1.403 144 G CA -0.277 44.823 45.100 0.000 0.000 1.011 144 G HN 0.446 nan 8.290 nan 0.000 0.568 145 A N -0.144 122.677 122.820 0.000 0.000 2.425 145 A HA 0.639 4.959 4.320 0.000 0.000 0.249 145 A C 1.287 178.869 177.584 -0.003 0.000 1.084 145 A CA 0.663 52.698 52.037 -0.002 0.000 0.781 145 A CB 0.704 19.703 19.000 -0.000 0.000 1.019 145 A HN 1.247 nan 8.150 nan 0.000 0.490 146 L N 1.379 122.596 121.223 -0.010 0.000 2.202 146 L HA 0.107 4.447 4.340 0.000 0.000 0.205 146 L C 1.545 178.403 176.870 -0.020 0.000 1.083 146 L CA 1.126 55.958 54.840 -0.013 0.000 0.790 146 L CB -0.758 41.288 42.059 -0.021 0.000 0.942 146 L HN 0.690 nan 8.230 nan 0.000 0.452 147 R N -0.099 120.386 120.500 -0.025 0.000 2.537 147 R HA 0.245 4.585 4.340 0.000 0.000 0.281 147 R C 1.220 177.507 176.300 -0.021 0.000 0.988 147 R CA 0.872 56.949 56.100 -0.039 0.000 1.077 147 R CB -0.362 29.921 30.300 -0.028 0.000 0.932 147 R HN 0.408 nan 8.270 nan 0.000 0.409 148 G N 2.049 110.819 108.800 -0.050 0.000 2.179 148 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 148 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 148 G C 0.265 175.242 174.900 0.129 0.000 0.977 148 G CA -0.211 44.923 45.100 0.056 0.000 0.641 148 G HN 0.432 nan 8.290 nan 0.000 0.533 149 L N 0.502 121.763 121.223 0.063 0.000 2.452 149 L HA 0.436 4.776 4.340 0.000 0.000 0.267 149 L C 1.088 178.030 176.870 0.121 0.000 1.188 149 L CA -0.409 54.477 54.840 0.077 0.000 0.821 149 L CB 0.467 42.551 42.059 0.040 0.000 1.102 149 L HN 0.110 nan 8.230 nan 0.000 0.470 150 R N 3.025 123.592 120.500 0.111 0.000 2.255 150 R HA 0.565 4.905 4.340 0.000 0.000 0.326 150 R C -0.933 175.420 176.300 0.089 0.000 0.986 150 R CA -0.663 55.509 56.100 0.119 0.000 0.847 150 R CB 1.688 32.041 30.300 0.088 0.000 1.111 150 R HN 0.457 nan 8.270 nan 0.000 0.452 151 L N 1.165 122.440 121.223 0.088 0.000 2.365 151 L HA 0.477 4.817 4.340 0.000 0.000 0.273 151 L C -0.923 175.988 176.870 0.069 0.000 1.000 151 L CA -0.324 54.563 54.840 0.078 0.000 0.819 151 L CB 2.319 44.417 42.059 0.065 0.000 1.284 151 L HN 0.511 nan 8.230 nan 0.000 0.418 152 S N 3.026 118.773 115.700 0.079 0.000 2.605 152 S HA 0.415 4.885 4.470 0.000 0.000 0.308 152 S C -1.472 173.123 174.600 -0.009 0.000 1.113 152 S CA -0.315 57.872 58.200 -0.021 0.000 1.049 152 S CB 1.086 64.260 63.200 -0.043 0.000 1.001 152 S HN 0.495 nan 8.310 nan 0.000 0.480 153 Y N 3.403 123.569 120.300 -0.224 0.000 2.323 153 Y HA 0.681 5.231 4.550 0.000 0.000 0.331 153 Y C -1.414 174.266 175.900 -0.367 0.000 1.092 153 Y CA -0.968 57.041 58.100 -0.152 0.000 1.150 153 Y CB 0.521 38.935 38.460 -0.077 0.000 1.200 153 Y HN 0.549 nan 8.280 nan 0.000 0.472 154 F N 3.653 123.162 119.950 -0.736 0.000 2.532 154 F HA 0.743 5.270 4.527 0.000 0.000 0.321 154 F C 0.685 176.021 175.800 -0.773 0.000 1.089 154 F CA 0.079 57.809 58.000 -0.449 0.000 0.926 154 F CB 1.970 40.915 39.000 -0.092 0.000 1.168 154 F HN 0.806 nan 8.300 nan 0.000 0.459 155 G N 1.601 110.257 108.800 -0.240 0.000 2.337 155 G HA2 -0.092 3.868 3.960 0.000 0.000 0.197 155 G HA3 -0.092 3.868 3.960 0.000 0.000 0.197 155 G C -1.476 173.332 174.900 -0.154 0.000 1.238 155 G CA -1.068 43.906 45.100 -0.210 0.000 1.119 155 G HN 0.649 nan 8.290 nan 0.000 0.514 156 D N 1.434 121.715 120.400 -0.199 0.000 2.412 156 D HA 0.392 5.032 4.640 0.000 0.000 0.257 156 D C 1.647 178.049 176.300 0.171 0.000 1.217 156 D CA 1.141 55.144 54.000 0.006 0.000 0.897 156 D CB 0.735 41.458 40.800 -0.127 0.000 1.132 156 D HN 0.938 nan 8.370 nan 0.000 0.493 157 G N 2.839 111.741 108.800 0.169 0.000 2.598 157 G HA2 -0.014 3.946 3.960 0.000 0.000 0.215 157 G HA3 -0.014 3.946 3.960 0.000 0.000 0.215 157 G C 1.094 175.976 174.900 -0.031 0.000 1.131 157 G CA 0.563 45.730 45.100 0.113 0.000 0.785 157 G HN 0.561 nan 8.290 nan 0.000 0.539 158 A N 0.510 123.317 122.820 -0.022 0.000 2.308 158 A HA 0.215 4.535 4.320 0.000 0.000 0.217 158 A C 1.199 178.537 177.584 -0.410 0.000 1.216 158 A CA -0.056 51.879 52.037 -0.170 0.000 0.864 158 A CB -0.226 18.790 19.000 0.026 0.000 0.902 158 A HN 0.448 nan 8.150 nan 0.000 0.499 159 N N 0.441 118.948 118.700 -0.321 0.000 2.434 159 N HA 0.011 4.751 4.740 0.000 0.000 0.266 159 N C 0.481 175.751 175.510 -0.400 0.000 1.223 159 N CA 0.250 53.132 53.050 -0.281 0.000 0.972 159 N CB 0.255 38.678 38.487 -0.106 0.000 1.207 159 N HN 0.149 nan 8.380 nan 0.000 0.525 160 N N 1.158 119.726 118.700 -0.220 0.000 2.094 160 N HA -0.226 4.514 4.740 0.000 0.000 0.191 160 N C 1.323 176.789 175.510 -0.074 0.000 1.023 160 N CA 1.758 54.735 53.050 -0.122 0.000 0.857 160 N CB -0.408 38.062 38.487 -0.029 0.000 1.013 160 N HN 0.443 nan 8.380 nan 0.000 0.426 161 M N 0.371 119.890 119.600 -0.135 0.000 2.117 161 M HA 0.131 4.611 4.480 0.000 0.000 0.262 161 M C 2.212 178.230 176.300 -0.470 0.000 1.065 161 M CA 1.421 56.588 55.300 -0.222 0.000 1.114 161 M CB -1.405 31.067 32.600 -0.214 0.000 1.361 161 M HN 0.420 nan 8.290 nan 0.000 0.408 162 A N -0.824 121.572 122.820 -0.707 0.000 1.898 162 A HA -0.190 4.130 4.320 0.000 0.000 0.216 162 A C 1.954 179.410 177.584 -0.214 0.000 1.181 162 A CA 1.550 53.164 52.037 -0.705 0.000 0.620 162 A CB -0.946 17.747 19.000 -0.512 0.000 0.819 162 A HN 0.451 nan 8.150 nan 0.000 0.442 163 H N -0.232 118.745 119.070 -0.155 0.000 2.352 163 H HA -0.042 4.514 4.556 0.000 0.000 0.299 163 H C 2.428 177.805 175.328 0.082 0.000 1.097 163 H CA 1.643 57.677 56.048 -0.023 0.000 1.311 163 H CB -0.420 29.281 29.762 -0.102 0.000 1.377 163 H HN 0.440 nan 8.280 nan 0.000 0.504 164 S N -0.318 115.500 115.700 0.197 0.000 2.446 164 S HA 0.067 4.537 4.470 0.000 0.000 0.225 164 S C 2.334 176.960 174.600 0.044 0.000 1.016 164 S CA 0.001 58.300 58.200 0.164 0.000 0.943 164 S CB 0.143 63.444 63.200 0.167 0.000 0.786 164 S HN 0.187 nan 8.310 nan 0.000 0.508 165 L N 0.957 122.165 121.223 -0.025 0.000 2.109 165 L HA -0.013 4.327 4.340 0.000 0.000 0.207 165 L C 2.080 178.946 176.870 -0.006 0.000 1.086 165 L CA 0.772 55.589 54.840 -0.038 0.000 0.760 165 L CB -0.367 41.634 42.059 -0.097 0.000 0.910 165 L HN 0.298 nan 8.230 nan 0.000 0.437 166 L N -0.645 120.585 121.223 0.011 0.000 1.970 166 L HA -0.294 4.046 4.340 0.000 0.000 0.212 166 L C 2.455 179.340 176.870 0.025 0.000 1.071 166 L CA 1.598 56.459 54.840 0.034 0.000 0.751 166 L CB -0.422 41.679 42.059 0.069 0.000 0.889 166 L HN 0.259 nan 8.230 nan 0.000 0.432 167 L N -1.127 120.116 121.223 0.033 0.000 2.044 167 L HA -0.094 4.246 4.340 0.000 0.000 0.205 167 L C 2.572 179.431 176.870 -0.017 0.000 1.075 167 L CA 1.402 56.242 54.840 -0.001 0.000 0.747 167 L CB -0.996 41.048 42.059 -0.025 0.000 0.903 167 L HN 0.324 nan 8.230 nan 0.000 0.435 168 G N -0.814 107.981 108.800 -0.008 0.000 2.448 168 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 168 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 168 G C 1.534 176.427 174.900 -0.011 0.000 1.135 168 G CA 0.618 45.715 45.100 -0.006 0.000 0.784 168 G HN 0.478 nan 8.290 nan 0.000 0.543 169 G N 0.864 109.658 108.800 -0.009 0.000 2.394 169 G HA2 -0.099 3.861 3.960 0.000 0.000 0.215 169 G HA3 -0.099 3.861 3.960 0.000 0.000 0.215 169 G C 1.912 176.795 174.900 -0.030 0.000 1.165 169 G CA 1.770 46.862 45.100 -0.013 0.000 0.784 169 G HN 0.668 nan 8.290 nan 0.000 0.535 170 V N -1.456 118.442 119.914 -0.028 0.000 2.667 170 V HA -0.043 4.077 4.120 0.000 0.000 0.252 170 V C 2.577 178.642 176.094 -0.047 0.000 1.065 170 V CA 2.289 64.562 62.300 -0.044 0.000 1.083 170 V CB -1.143 30.663 31.823 -0.028 0.000 0.692 170 V HN 0.212 nan 8.190 nan 0.000 0.468 171 T N 1.584 116.116 114.554 -0.036 0.000 2.788 171 T HA -0.029 4.321 4.350 0.000 0.000 0.268 171 T C 1.963 176.637 174.700 -0.043 0.000 1.044 171 T CA 1.966 64.044 62.100 -0.037 0.000 1.139 171 T CB -0.481 68.367 68.868 -0.032 0.000 0.867 171 T HN 0.752 nan 8.240 nan 0.000 0.454 172 A N 0.353 123.147 122.820 -0.044 0.000 2.206 172 A HA 0.480 4.800 4.320 0.000 0.000 0.211 172 A C 1.792 179.339 177.584 -0.061 0.000 1.158 172 A CA 0.812 52.821 52.037 -0.047 0.000 0.761 172 A CB -0.759 18.218 19.000 -0.038 0.000 0.801 172 A HN 0.792 nan 8.150 nan 0.000 0.473 173 G N -0.712 108.039 108.800 -0.081 0.000 2.171 173 G HA2 -0.197 3.763 3.960 0.000 0.000 0.238 173 G HA3 -0.197 3.763 3.960 0.000 0.000 0.238 173 G C -0.074 174.710 174.900 -0.194 0.000 1.039 173 G CA 0.234 45.256 45.100 -0.130 0.000 0.759 173 G HN 0.457 nan 8.290 nan 0.000 0.501 174 I N 0.268 120.748 120.570 -0.150 0.000 2.385 174 I HA 0.307 4.478 4.170 0.000 0.000 0.294 174 I C 0.590 176.612 176.117 -0.158 0.000 0.988 174 I CA -1.073 60.150 61.300 -0.129 0.000 1.265 174 I CB 0.967 38.944 38.000 -0.038 0.000 1.388 174 I HN 0.127 nan 8.210 nan 0.000 0.480 175 H N 4.525 123.603 119.070 0.014 0.000 2.944 175 H HA 0.246 4.802 4.556 0.000 0.000 0.278 175 H C -0.568 174.770 175.328 0.017 0.000 1.083 175 H CA -0.203 55.854 56.048 0.015 0.000 1.479 175 H CB 0.609 30.380 29.762 0.015 0.000 1.486 175 H HN 0.197 nan 8.280 nan 0.000 0.493 176 V N 4.708 124.688 119.914 0.110 0.000 2.370 176 V HA 0.206 4.326 4.120 0.000 0.000 0.279 176 V C 0.294 176.425 176.094 0.063 0.000 1.029 176 V CA -0.498 61.844 62.300 0.070 0.000 0.870 176 V CB 1.602 33.451 31.823 0.043 0.000 0.984 176 V HN 0.799 nan 8.190 nan 0.000 0.451 177 T N 4.525 119.104 114.554 0.042 0.000 2.823 177 T HA 0.550 4.900 4.350 0.000 0.000 0.279 177 T C -0.390 174.304 174.700 -0.011 0.000 0.998 177 T CA -0.397 61.709 62.100 0.011 0.000 0.994 177 T CB 1.746 70.606 68.868 -0.013 0.000 0.960 177 T HN 0.310 nan 8.240 nan 0.000 0.448 178 V N 2.863 122.781 119.914 0.007 0.000 2.334 178 V HA 0.641 4.761 4.120 0.000 0.000 0.281 178 V C 0.189 176.268 176.094 -0.025 0.000 1.016 178 V CA -0.913 61.405 62.300 0.030 0.000 0.832 178 V CB 1.035 32.911 31.823 0.089 0.000 0.999 178 V HN 1.078 nan 8.190 nan 0.000 0.439 179 A N 4.642 127.373 122.820 -0.148 0.000 2.252 179 A HA 0.914 5.234 4.320 0.000 0.000 0.309 179 A C 0.140 177.660 177.584 -0.107 0.000 1.285 179 A CA 0.036 52.050 52.037 -0.039 0.000 0.900 179 A CB 0.653 19.581 19.000 -0.119 0.000 1.157 179 A HN 1.388 nan 8.150 nan 0.000 0.536 180 A N 4.402 127.125 122.820 -0.162 0.000 2.589 180 A HA 0.871 5.191 4.320 0.000 0.000 0.296 180 A C -3.166 174.203 177.584 -0.360 0.000 1.062 180 A CA -1.396 50.347 52.037 -0.489 0.000 0.686 180 A CB 1.288 20.228 19.000 -0.100 0.000 1.282 180 A HN 0.559 nan 8.150 nan 0.000 0.404 181 P HA 0.104 nan 4.420 nan 0.000 0.274 181 P C 0.831 178.178 177.300 0.078 0.000 1.256 181 P CA -0.066 62.983 63.100 -0.085 0.000 0.795 181 P CB 0.647 32.202 31.700 -0.242 0.000 1.038 182 E N 1.095 121.341 120.200 0.076 0.000 2.144 182 E HA -0.243 4.107 4.350 0.000 0.000 0.243 182 E C 1.388 177.981 176.600 -0.011 0.000 1.043 182 E CA 2.368 58.789 56.400 0.035 0.000 0.952 182 E CB -1.121 28.579 29.700 0.000 0.000 0.849 182 E HN 0.679 nan 8.360 nan 0.000 0.522 183 G N -0.700 108.022 108.800 -0.131 0.000 3.530 183 G HA2 0.198 4.158 3.960 0.000 0.000 0.269 183 G HA3 0.198 4.158 3.960 0.000 0.000 0.269 183 G C -0.350 174.154 174.900 -0.659 0.000 1.314 183 G CA -0.321 44.560 45.100 -0.364 0.000 1.441 183 G HN 0.125 nan 8.290 nan 0.000 0.595 184 F N 0.437 120.364 119.950 -0.039 0.000 2.623 184 F HA 0.388 4.915 4.527 0.000 0.000 0.361 184 F C 0.358 176.157 175.800 -0.001 0.000 1.469 184 F CA -0.794 57.205 58.000 -0.002 0.000 1.126 184 F CB 0.636 39.660 39.000 0.039 0.000 1.221 184 F HN -0.096 nan 8.300 nan 0.000 0.536 185 L N 2.271 123.540 121.223 0.076 0.000 2.371 185 L HA 0.391 4.731 4.340 0.000 0.000 0.272 185 L C -1.989 174.931 176.870 0.084 0.000 1.124 185 L CA -1.848 53.033 54.840 0.068 0.000 0.816 185 L CB 0.839 42.916 42.059 0.031 0.000 1.129 185 L HN -0.026 nan 8.230 nan 0.000 0.448 186 P HA -0.078 nan 4.420 nan 0.000 0.265 186 P C -0.752 176.657 177.300 0.181 0.000 1.187 186 P CA -0.071 63.144 63.100 0.191 0.000 0.766 186 P CB 0.320 32.123 31.700 0.171 0.000 0.820 187 D N 4.579 125.147 120.400 0.279 0.000 2.531 187 D HA -0.057 4.583 4.640 0.000 0.000 0.239 187 D C -0.925 175.388 176.300 0.021 0.000 1.144 187 D CA -0.941 53.111 54.000 0.087 0.000 0.869 187 D CB 0.436 41.231 40.800 -0.008 0.000 1.160 187 D HN 0.242 nan 8.370 nan 0.000 0.484 188 P HA -0.223 nan 4.420 nan 0.000 0.216 188 P C 1.106 178.403 177.300 -0.005 0.000 1.150 188 P CA 1.250 64.355 63.100 0.007 0.000 0.843 188 P CB -0.026 31.675 31.700 0.003 0.000 0.787 189 S N -1.258 114.430 115.700 -0.019 0.000 2.446 189 S HA -0.024 4.446 4.470 0.000 0.000 0.225 189 S C 2.031 176.614 174.600 -0.030 0.000 1.016 189 S CA 0.578 58.766 58.200 -0.020 0.000 0.943 189 S CB -1.365 61.825 63.200 -0.016 0.000 0.786 189 S HN -0.063 nan 8.310 nan 0.000 0.508 190 V N 2.377 122.246 119.914 -0.074 0.000 2.261 190 V HA -0.102 4.018 4.120 0.000 0.000 0.246 190 V C 2.943 179.024 176.094 -0.023 0.000 1.047 190 V CA 2.171 64.419 62.300 -0.088 0.000 1.015 190 V CB -0.812 30.794 31.823 -0.362 0.000 0.642 190 V HN 0.527 nan 8.190 nan 0.000 0.446 191 R N -0.099 120.399 120.500 -0.003 0.000 2.127 191 R HA -0.177 4.163 4.340 0.000 0.000 0.238 191 R C 2.239 178.548 176.300 0.016 0.000 1.134 191 R CA 1.561 57.676 56.100 0.025 0.000 0.975 191 R CB -0.356 29.967 30.300 0.038 0.000 0.865 191 R HN 0.524 nan 8.270 nan 0.000 0.447 192 A N 0.640 123.464 122.820 0.006 0.000 1.855 192 A HA -0.090 4.230 4.320 0.000 0.000 0.215 192 A C 2.340 179.925 177.584 0.002 0.000 1.191 192 A CA 1.606 53.645 52.037 0.004 0.000 0.613 192 A CB -0.777 18.223 19.000 0.001 0.000 0.829 192 A HN 0.493 nan 8.150 nan 0.000 0.442 193 A N -0.196 122.622 122.820 -0.003 0.000 1.933 193 A HA 0.163 4.483 4.320 0.000 0.000 0.218 193 A C 2.484 180.064 177.584 -0.006 0.000 1.175 193 A CA 2.081 54.113 52.037 -0.008 0.000 0.628 193 A CB -0.979 18.011 19.000 -0.017 0.000 0.814 193 A HN 1.066 nan 8.150 nan 0.000 0.444 194 A N -0.339 122.482 122.820 0.003 0.000 1.933 194 A HA -0.170 4.150 4.320 0.000 0.000 0.218 194 A C 1.921 179.510 177.584 0.010 0.000 1.175 194 A CA 1.796 53.838 52.037 0.008 0.000 0.628 194 A CB -0.483 18.531 19.000 0.024 0.000 0.814 194 A HN 0.618 nan 8.150 nan 0.000 0.444 195 E N -0.830 119.378 120.200 0.013 0.000 2.051 195 E HA -0.183 4.167 4.350 0.000 0.000 0.192 195 E C 2.317 178.923 176.600 0.010 0.000 0.991 195 E CA 1.208 57.618 56.400 0.016 0.000 0.799 195 E CB -0.149 29.561 29.700 0.018 0.000 0.748 195 E HN 0.564 nan 8.360 nan 0.000 0.449 196 R N 0.581 121.084 120.500 0.006 0.000 2.094 196 R HA -0.212 4.128 4.340 0.000 0.000 0.239 196 R C 2.379 178.679 176.300 -0.001 0.000 1.137 196 R CA 1.819 57.920 56.100 0.003 0.000 0.943 196 R CB -0.069 30.231 30.300 -0.000 0.000 0.850 196 R HN -0.088 nan 8.270 nan 0.000 0.433 197 R N 0.440 120.937 120.500 -0.005 0.000 2.120 197 R HA -0.021 4.319 4.340 0.000 0.000 0.234 197 R C 1.848 178.142 176.300 -0.011 0.000 1.123 197 R CA 1.736 57.829 56.100 -0.011 0.000 0.975 197 R CB -0.623 29.667 30.300 -0.017 0.000 0.866 197 R HN 0.353 nan 8.270 nan 0.000 0.446 198 A N 0.080 122.896 122.820 -0.006 0.000 2.019 198 A HA -0.177 4.143 4.320 0.000 0.000 0.219 198 A C 1.989 179.572 177.584 -0.003 0.000 1.164 198 A CA 1.459 53.491 52.037 -0.008 0.000 0.644 198 A CB -0.395 18.610 19.000 0.008 0.000 0.805 198 A HN 0.528 nan 8.150 nan 0.000 0.449 199 Q N -0.583 119.219 119.800 0.004 0.000 2.230 199 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 199 Q C 1.066 177.068 176.000 0.002 0.000 0.963 199 Q CA 1.256 57.063 55.803 0.008 0.000 0.866 199 Q CB -0.052 28.692 28.738 0.010 0.000 0.931 199 Q HN 0.574 nan 8.270 nan 0.000 0.452 200 D N -0.616 119.782 120.400 -0.003 0.000 2.183 200 D HA -0.087 4.553 4.640 0.000 0.000 0.203 200 D C 1.593 177.887 176.300 -0.010 0.000 0.969 200 D CA 1.595 55.593 54.000 -0.005 0.000 0.842 200 D CB 0.049 40.846 40.800 -0.005 0.000 0.957 200 D HN 0.340 nan 8.370 nan 0.000 0.484 201 T N -4.008 110.535 114.554 -0.020 0.000 3.044 201 T HA 0.399 4.749 4.350 0.000 0.000 0.260 201 T C 1.458 176.134 174.700 -0.041 0.000 1.019 201 T CA 0.265 62.346 62.100 -0.032 0.000 0.921 201 T CB 0.781 69.621 68.868 -0.046 0.000 1.053 201 T HN 0.139 nan 8.240 nan 0.000 0.533 202 G N 1.213 109.998 108.800 -0.024 0.000 2.182 202 G HA2 0.039 3.999 3.960 0.000 0.000 0.248 202 G HA3 0.039 3.999 3.960 0.000 0.000 0.248 202 G C 0.313 175.192 174.900 -0.036 0.000 1.042 202 G CA 0.002 45.099 45.100 -0.005 0.000 0.775 202 G HN 1.059 nan 8.290 nan 0.000 0.501 203 A N -0.689 122.081 122.820 -0.083 0.000 2.717 203 A HA 1.024 5.344 4.320 0.000 0.000 0.262 203 A C 0.802 178.430 177.584 0.074 0.000 1.483 203 A CA 0.649 52.566 52.037 -0.199 0.000 0.889 203 A CB 0.993 19.881 19.000 -0.188 0.000 1.604 203 A HN 2.150 nan 8.150 nan 0.000 0.523 204 S N -2.620 113.175 115.700 0.159 0.000 2.565 204 S HA 0.558 5.028 4.470 0.000 0.000 0.269 204 S C -1.524 173.147 174.600 0.119 0.000 1.153 204 S CA -0.603 57.706 58.200 0.180 0.000 0.835 204 S CB 1.098 64.450 63.200 0.253 0.000 1.122 204 S HN 1.016 nan 8.310 nan 0.000 0.462 205 V N 2.105 122.066 119.914 0.079 0.000 2.350 205 V HA 0.594 4.714 4.120 0.000 0.000 0.285 205 V C -0.414 175.712 176.094 0.053 0.000 1.014 205 V CA -0.262 62.075 62.300 0.060 0.000 0.831 205 V CB 1.167 33.018 31.823 0.046 0.000 1.000 205 V HN 1.035 nan 8.190 nan 0.000 0.433 206 T N 4.420 119.005 114.554 0.052 0.000 2.797 206 T HA 0.705 5.055 4.350 0.000 0.000 0.279 206 T C -0.432 174.290 174.700 0.037 0.000 0.991 206 T CA -0.520 61.604 62.100 0.040 0.000 0.979 206 T CB 1.890 70.778 68.868 0.033 0.000 0.943 206 T HN 0.312 nan 8.240 nan 0.000 0.444 207 V N 2.568 122.505 119.914 0.038 0.000 2.577 207 V HA 0.814 4.934 4.120 0.000 0.000 0.303 207 V C 0.001 176.123 176.094 0.047 0.000 1.042 207 V CA -0.592 61.734 62.300 0.043 0.000 0.872 207 V CB 1.910 33.761 31.823 0.047 0.000 0.998 207 V HN 1.030 nan 8.190 nan 0.000 0.423 208 T N 2.614 117.203 114.554 0.059 0.000 2.843 208 T HA 0.692 5.042 4.350 0.000 0.000 0.302 208 T C 0.009 174.794 174.700 0.141 0.000 1.232 208 T CA 0.413 62.562 62.100 0.082 0.000 1.009 208 T CB 2.080 70.993 68.868 0.074 0.000 1.254 208 T HN 0.882 nan 8.240 nan 0.000 0.504 209 A N 1.553 124.472 122.820 0.164 0.000 2.535 209 A HA 0.406 4.726 4.320 0.000 0.000 0.273 209 A C 0.115 177.851 177.584 0.253 0.000 1.267 209 A CA -0.099 52.108 52.037 0.284 0.000 0.940 209 A CB -0.081 19.035 19.000 0.195 0.000 1.101 209 A HN 0.616 nan 8.150 nan 0.000 0.521 210 D N 0.330 120.830 120.400 0.166 0.000 2.464 210 D HA 0.590 5.230 4.640 0.000 0.000 0.243 210 D C 1.102 177.460 176.300 0.097 0.000 1.104 210 D CA 0.370 54.404 54.000 0.057 0.000 0.883 210 D CB 1.265 42.094 40.800 0.049 0.000 1.050 210 D HN 0.094 nan 8.370 nan 0.000 0.524 211 A N 3.642 126.454 122.820 -0.014 0.000 1.883 211 A HA -0.239 4.081 4.320 0.000 0.000 0.217 211 A C 1.646 179.420 177.584 0.316 0.000 1.186 211 A CA 1.450 53.592 52.037 0.175 0.000 0.624 211 A CB -0.640 18.281 19.000 -0.131 0.000 0.822 211 A HN 0.650 nan 8.150 nan 0.000 0.444 212 H N -0.230 118.850 119.070 0.016 0.000 2.352 212 H HA -0.025 4.531 4.556 0.000 0.000 0.299 212 H C 2.399 177.761 175.328 0.056 0.000 1.097 212 H CA 1.451 57.513 56.048 0.023 0.000 1.311 212 H CB -0.509 29.244 29.762 -0.017 0.000 1.377 212 H HN 0.503 nan 8.280 nan 0.000 0.504 213 A N 0.270 123.197 122.820 0.178 0.000 2.014 213 A HA 0.091 4.411 4.320 0.000 0.000 0.218 213 A C 2.525 180.172 177.584 0.106 0.000 1.163 213 A CA 1.210 53.314 52.037 0.111 0.000 0.652 213 A CB -0.676 18.371 19.000 0.078 0.000 0.808 213 A HN 0.445 nan 8.150 nan 0.000 0.449 214 A N 0.050 122.952 122.820 0.137 0.000 1.898 214 A HA 0.227 4.547 4.320 0.000 0.000 0.216 214 A C 2.469 180.160 177.584 0.178 0.000 1.181 214 A CA 1.794 53.888 52.037 0.096 0.000 0.620 214 A CB -0.936 18.052 19.000 -0.020 0.000 0.819 214 A HN 0.959 nan 8.150 nan 0.000 0.442 215 A N 0.046 123.057 122.820 0.318 0.000 1.930 215 A HA 0.387 4.707 4.320 0.000 0.000 0.217 215 A C 1.609 179.269 177.584 0.127 0.000 1.175 215 A CA 1.006 53.216 52.037 0.289 0.000 0.627 215 A CB -1.128 17.982 19.000 0.184 0.000 0.815 215 A HN 1.219 nan 8.150 nan 0.000 0.443 216 A N -0.699 122.173 122.820 0.087 0.000 2.548 216 A HA 0.418 4.738 4.320 0.000 0.000 0.247 216 A C 1.645 179.255 177.584 0.044 0.000 1.067 216 A CA 0.595 52.660 52.037 0.046 0.000 0.757 216 A CB -1.020 18.004 19.000 0.039 0.000 0.996 216 A HN 2.092 nan 8.150 nan 0.000 0.504 217 G N 1.131 109.950 108.800 0.032 0.000 2.187 217 G HA2 0.088 4.048 3.960 0.000 0.000 0.261 217 G HA3 0.088 4.048 3.960 0.000 0.000 0.261 217 G C 0.601 175.526 174.900 0.041 0.000 1.000 217 G CA 0.715 45.833 45.100 0.029 0.000 0.718 217 G HN 2.184 nan 8.290 nan 0.000 0.519 218 A N -0.488 122.368 122.820 0.059 0.000 2.407 218 A HA 0.579 4.899 4.320 0.000 0.000 0.248 218 A C 1.115 178.736 177.584 0.061 0.000 1.082 218 A CA 0.554 52.635 52.037 0.074 0.000 0.785 218 A CB 0.430 19.498 19.000 0.114 0.000 1.020 218 A HN 0.233 nan 8.150 nan 0.000 0.489 219 D N -0.032 120.405 120.400 0.061 0.000 2.338 219 D HA 0.131 4.772 4.640 0.000 0.000 0.208 219 D C -0.338 175.992 176.300 0.050 0.000 0.997 219 D CA 1.134 55.164 54.000 0.049 0.000 0.880 219 D CB 0.570 41.397 40.800 0.046 0.000 0.980 219 D HN 0.227 nan 8.370 nan 0.000 0.509 220 V N 2.197 122.151 119.914 0.067 0.000 2.524 220 V HA 0.305 4.425 4.120 0.000 0.000 0.297 220 V C -0.447 175.715 176.094 0.114 0.000 1.035 220 V CA -0.674 61.668 62.300 0.071 0.000 0.867 220 V CB 2.327 34.185 31.823 0.059 0.000 1.004 220 V HN -0.060 nan 8.190 nan 0.000 0.426 221 L N 5.392 126.687 121.223 0.120 0.000 2.296 221 L HA 0.798 5.138 4.340 0.000 0.000 0.286 221 L C -0.622 176.343 176.870 0.158 0.000 1.023 221 L CA -0.731 54.231 54.840 0.204 0.000 0.812 221 L CB 1.805 43.947 42.059 0.137 0.000 1.223 221 L HN 0.397 nan 8.230 nan 0.000 0.421 222 V N 1.457 121.514 119.914 0.238 0.000 2.735 222 V HA 0.727 4.847 4.120 0.000 0.000 0.310 222 V C -0.174 175.996 176.094 0.127 0.000 1.061 222 V CA -0.453 61.950 62.300 0.172 0.000 0.913 222 V CB 2.033 33.996 31.823 0.234 0.000 1.005 222 V HN 0.815 nan 8.190 nan 0.000 0.428 223 T N 1.517 116.029 114.554 -0.069 0.000 2.816 223 T HA 0.592 4.942 4.350 0.000 0.000 0.299 223 T C -2.140 172.263 174.700 -0.495 0.000 1.230 223 T CA -0.310 61.624 62.100 -0.276 0.000 1.007 223 T CB 2.098 70.792 68.868 -0.290 0.000 1.289 223 T HN 0.932 nan 8.240 nan 0.000 0.508 224 D N -0.041 120.115 120.400 -0.407 0.000 2.581 224 D HA 0.465 5.105 4.640 0.000 0.000 0.232 224 D C -0.649 175.457 176.300 -0.324 0.000 1.143 224 D CA -0.096 53.694 54.000 -0.349 0.000 0.881 224 D CB 2.081 42.903 40.800 0.037 0.000 1.500 224 D HN 0.501 nan 8.370 nan 0.000 0.458 225 T N 2.280 116.715 114.554 -0.197 0.000 2.905 225 T HA 0.022 4.372 4.350 0.000 0.000 0.299 225 T C 0.386 174.959 174.700 -0.212 0.000 1.024 225 T CA -0.092 61.822 62.100 -0.310 0.000 1.151 225 T CB 0.119 68.784 68.868 -0.339 0.000 0.987 225 T HN 0.171 nan 8.240 nan 0.000 0.535 234 D N 0.761 121.184 120.400 0.038 0.000 2.151 234 D HA 0.077 4.717 4.640 0.000 0.000 0.235 234 D C 1.226 177.548 176.300 0.035 0.000 1.365 234 D CA 0.323 54.342 54.000 0.033 0.000 0.925 234 D CB 0.089 40.908 40.800 0.032 0.000 1.316 234 D HN 0.530 nan 8.370 nan 0.000 0.531 235 G N -1.296 107.522 108.800 0.030 0.000 3.591 235 G HA2 0.252 4.212 3.960 0.000 0.000 0.282 235 G HA3 0.252 4.212 3.960 0.000 0.000 0.282 235 G C 0.845 175.763 174.900 0.030 0.000 1.238 235 G CA -0.361 44.757 45.100 0.029 0.000 0.993 235 G HN 0.358 nan 8.290 nan 0.000 0.542 236 L N -0.913 120.332 121.223 0.037 0.000 2.509 236 L HA 0.142 4.482 4.340 0.000 0.000 0.222 236 L C 1.204 178.097 176.870 0.039 0.000 1.123 236 L CA 0.022 54.884 54.840 0.036 0.000 0.856 236 L CB -0.023 42.061 42.059 0.041 0.000 0.985 236 L HN 0.187 nan 8.230 nan 0.000 0.456 237 D N 0.784 121.211 120.400 0.046 0.000 2.751 237 D HA -0.225 4.415 4.640 0.000 0.000 0.233 237 D C 1.255 177.581 176.300 0.043 0.000 1.149 237 D CA 0.542 54.569 54.000 0.045 0.000 0.682 237 D CB -0.378 40.439 40.800 0.028 0.000 1.068 237 D HN 0.181 nan 8.370 nan 0.000 0.429 238 R N -0.772 119.768 120.500 0.066 0.000 2.285 238 R HA -0.035 4.305 4.340 0.000 0.000 0.213 238 R C 2.288 178.638 176.300 0.084 0.000 1.068 238 R CA 1.238 57.386 56.100 0.080 0.000 1.004 238 R CB 0.099 30.469 30.300 0.117 0.000 0.873 238 R HN 0.395 nan 8.270 nan 0.000 0.467 239 V N -1.698 118.272 119.914 0.094 0.000 3.217 239 V HA -0.047 4.073 4.120 0.000 0.000 0.264 239 V C 1.997 178.017 176.094 -0.123 0.000 1.135 239 V CA 1.088 63.436 62.300 0.081 0.000 1.142 239 V CB -0.285 31.646 31.823 0.180 0.000 0.754 239 V HN 0.067 nan 8.190 nan 0.000 0.484 240 K N 2.783 123.127 120.400 -0.093 0.000 2.097 240 K HA -0.164 4.156 4.320 0.000 0.000 0.214 240 K C -0.230 176.237 176.600 -0.223 0.000 1.052 240 K CA 2.875 59.089 56.287 -0.122 0.000 0.932 240 K CB -1.810 30.650 32.500 -0.067 0.000 0.716 240 K HN 0.516 nan 8.250 nan 0.000 0.455 241 P HA 0.017 nan 4.420 nan 0.000 0.237 241 P C 0.336 177.298 177.300 -0.563 0.000 1.178 241 P CA 0.760 63.599 63.100 -0.436 0.000 0.766 241 P CB 0.038 31.431 31.700 -0.513 0.000 0.876 242 F N -0.441 119.210 119.950 -0.499 0.000 2.664 242 F HA 0.165 4.692 4.527 0.000 0.000 0.296 242 F C 2.198 177.693 175.800 -0.508 0.000 1.125 242 F CA 0.291 57.871 58.000 -0.701 0.000 1.444 242 F CB -0.508 37.549 39.000 -1.571 0.000 1.114 242 F HN -0.215 nan 8.300 nan 0.000 0.576 243 R N 0.424 120.738 120.500 -0.310 0.000 2.105 243 R HA -0.138 4.202 4.340 0.000 0.000 0.239 243 R C -0.575 175.778 176.300 0.088 0.000 1.135 243 R CA 1.427 57.499 56.100 -0.047 0.000 0.967 243 R CB -1.933 28.366 30.300 -0.002 0.000 0.861 243 R HN 0.269 nan 8.270 nan 0.000 0.442 244 P HA -0.104 nan 4.420 nan 0.000 0.225 244 P C 0.337 177.556 177.300 -0.134 0.000 1.148 244 P CA 1.072 64.121 63.100 -0.085 0.000 0.779 244 P CB 0.003 31.562 31.700 -0.233 0.000 0.780 245 F N -0.791 119.222 119.950 0.105 0.000 2.692 245 F HA 0.167 4.694 4.527 0.000 0.000 0.303 245 F C 1.370 177.262 175.800 0.152 0.000 1.114 245 F CA -0.249 57.867 58.000 0.194 0.000 1.361 245 F CB -0.618 38.540 39.000 0.264 0.000 1.063 245 F HN -0.080 nan 8.300 nan 0.000 0.550 246 Q N 1.291 121.258 119.800 0.278 0.000 2.330 246 Q HA 0.073 4.413 4.340 0.000 0.000 0.279 246 Q C -0.510 175.451 176.000 -0.064 0.000 1.024 246 Q CA -0.323 55.601 55.803 0.203 0.000 0.900 246 Q CB 0.780 29.649 28.738 0.218 0.000 1.221 246 Q HN 0.170 nan 8.270 nan 0.000 0.396 247 L N 6.052 127.195 121.223 -0.133 0.000 2.358 247 L HA 0.195 4.535 4.340 0.000 0.000 0.274 247 L C -0.783 176.000 176.870 -0.145 0.000 1.136 247 L CA 0.091 54.783 54.840 -0.248 0.000 0.970 247 L CB -0.335 41.581 42.059 -0.238 0.000 1.314 247 L HN 0.639 nan 8.230 nan 0.000 0.427 248 N N 0.008 118.629 118.700 -0.132 0.000 2.815 248 N HA 0.359 5.099 4.740 0.000 0.000 0.315 248 N C 0.719 176.174 175.510 -0.091 0.000 1.320 248 N CA -0.569 52.430 53.050 -0.085 0.000 0.846 248 N CB 0.370 38.828 38.487 -0.048 0.000 1.344 248 N HN 0.101 nan 8.380 nan 0.000 0.593 249 S N -0.672 114.989 115.700 -0.065 0.000 2.383 249 S HA -0.142 4.328 4.470 0.000 0.000 0.229 249 S C 1.587 176.142 174.600 -0.074 0.000 1.030 249 S CA 0.850 59.014 58.200 -0.061 0.000 1.002 249 S CB -0.354 62.820 63.200 -0.042 0.000 0.829 249 S HN 0.568 nan 8.310 nan 0.000 0.467 250 R N 0.738 121.191 120.500 -0.079 0.000 2.081 250 R HA -0.033 4.307 4.340 0.000 0.000 0.235 250 R C 2.280 178.485 176.300 -0.158 0.000 1.131 250 R CA 1.150 57.189 56.100 -0.102 0.000 0.960 250 R CB -0.526 29.723 30.300 -0.086 0.000 0.856 250 R HN 0.370 nan 8.270 nan 0.000 0.436 251 L N 1.006 122.124 121.223 -0.174 0.000 2.093 251 L HA -0.144 4.196 4.340 0.000 0.000 0.208 251 L C 2.311 179.087 176.870 -0.157 0.000 1.085 251 L CA 1.117 55.829 54.840 -0.213 0.000 0.755 251 L CB -0.387 41.513 42.059 -0.265 0.000 0.904 251 L HN 0.220 nan 8.230 nan 0.000 0.435 252 L N -0.464 120.682 121.223 -0.128 0.000 2.141 252 L HA -0.028 4.312 4.340 0.000 0.000 0.209 252 L C 2.379 179.212 176.870 -0.063 0.000 1.094 252 L CA 1.899 56.688 54.840 -0.086 0.000 0.763 252 L CB -0.869 41.145 42.059 -0.075 0.000 0.908 252 L HN 0.218 nan 8.230 nan 0.000 0.437 253 A N -0.879 121.899 122.820 -0.071 0.000 2.121 253 A HA -0.052 4.268 4.320 0.000 0.000 0.218 253 A C 2.152 179.701 177.584 -0.059 0.000 1.154 253 A CA 1.313 53.316 52.037 -0.057 0.000 0.679 253 A CB -0.726 18.240 19.000 -0.058 0.000 0.795 253 A HN 0.507 nan 8.150 nan 0.000 0.458 254 L N -1.138 120.037 121.223 -0.080 0.000 2.395 254 L HA 0.082 4.422 4.340 0.000 0.000 0.218 254 L C 1.778 178.632 176.870 -0.026 0.000 1.130 254 L CA 0.227 55.025 54.840 -0.071 0.000 0.826 254 L CB -0.524 41.460 42.059 -0.124 0.000 0.941 254 L HN 0.457 nan 8.230 nan 0.000 0.451 255 A N -0.283 122.529 122.820 -0.014 0.000 2.388 255 A HA 0.142 4.462 4.320 0.000 0.000 0.280 255 A C -0.278 177.310 177.584 0.007 0.000 1.377 255 A CA -0.467 51.578 52.037 0.013 0.000 0.863 255 A CB 0.084 19.101 19.000 0.029 0.000 1.416 255 A HN 0.137 nan 8.150 nan 0.000 0.517 256 D N -1.312 119.098 120.400 0.015 0.000 2.364 256 D HA 0.187 4.827 4.640 0.000 0.000 0.236 256 D C 1.489 177.792 176.300 0.004 0.000 1.221 256 D CA 1.145 55.152 54.000 0.011 0.000 0.891 256 D CB 0.639 41.450 40.800 0.017 0.000 1.190 256 D HN 0.435 nan 8.370 nan 0.000 0.449 257 S N 0.172 115.874 115.700 0.002 0.000 2.501 257 S HA -0.023 4.447 4.470 0.000 0.000 0.220 257 S C 1.005 175.605 174.600 -0.001 0.000 0.997 257 S CA 0.117 58.316 58.200 -0.002 0.000 0.919 257 S CB 0.293 63.491 63.200 -0.003 0.000 0.778 257 S HN 0.439 nan 8.310 nan 0.000 0.523 258 D N 1.954 122.356 120.400 0.004 0.000 2.349 258 D HA 0.450 5.090 4.640 0.000 0.000 0.214 258 D C 0.677 176.981 176.300 0.007 0.000 1.063 258 D CA 0.036 54.039 54.000 0.005 0.000 0.847 258 D CB 0.535 41.339 40.800 0.007 0.000 0.933 258 D HN 0.533 nan 8.370 nan 0.000 0.513 259 A N 0.993 123.818 122.820 0.009 0.000 2.520 259 A HA 0.324 4.644 4.320 0.000 0.000 0.235 259 A C 0.618 178.206 177.584 0.006 0.000 1.065 259 A CA 0.041 52.086 52.037 0.014 0.000 0.764 259 A CB -0.029 18.983 19.000 0.020 0.000 1.002 259 A HN 0.340 nan 8.150 nan 0.000 0.502 260 I N -0.919 119.657 120.570 0.010 0.000 2.863 260 I HA 0.781 4.951 4.170 0.000 0.000 0.311 260 I C -0.749 175.367 176.117 -0.002 0.000 1.026 260 I CA -1.127 60.171 61.300 -0.003 0.000 1.077 260 I CB 1.991 39.989 38.000 -0.003 0.000 1.262 260 I HN 0.255 nan 8.210 nan 0.000 0.461 261 V N 4.732 124.632 119.914 -0.024 0.000 2.417 261 V HA 0.505 4.625 4.120 0.000 0.000 0.291 261 V C -0.007 176.065 176.094 -0.036 0.000 1.024 261 V CA -0.435 61.849 62.300 -0.026 0.000 0.861 261 V CB 1.531 33.322 31.823 -0.054 0.000 0.985 261 V HN 0.528 nan 8.190 nan 0.000 0.436 262 L N 4.500 125.721 121.223 -0.004 0.000 2.333 262 L HA 0.733 5.073 4.340 0.000 0.000 0.269 262 L C -0.669 176.224 176.870 0.037 0.000 1.010 262 L CA -0.694 54.145 54.840 -0.001 0.000 0.818 262 L CB 1.888 43.955 42.059 0.014 0.000 1.306 262 L HN 0.595 nan 8.230 nan 0.000 0.430 263 H N 0.355 119.374 119.070 -0.085 0.000 3.042 263 H HA 0.157 4.713 4.556 0.000 0.000 0.345 263 H C 0.120 175.404 175.328 -0.074 0.000 1.052 263 H CA -1.180 54.821 56.048 -0.079 0.000 1.311 263 H CB 2.051 31.728 29.762 -0.142 0.000 1.810 263 H HN 0.862 nan 8.280 nan 0.000 0.505 264 C N 3.682 123.147 119.300 0.275 0.000 2.448 264 C HA 0.345 4.805 4.460 0.000 0.000 0.280 264 C C 0.966 176.041 174.990 0.142 0.000 1.398 264 C CA 0.003 59.110 59.018 0.149 0.000 1.774 264 C CB -1.477 26.322 27.740 0.099 0.000 1.888 264 C HN 0.722 nan 8.230 nan 0.000 0.519 265 L N -1.572 119.766 121.223 0.192 0.000 0.584 265 L HA -0.062 4.278 4.340 0.000 0.000 0.356 265 L C -2.484 174.394 176.870 0.013 0.000 0.992 265 L CA -0.120 54.679 54.840 -0.069 0.000 1.223 265 L CB -1.219 40.793 42.059 -0.079 0.000 0.009 265 L HN 0.094 nan 8.230 nan 0.000 0.091 266 P HA 0.376 nan 4.420 nan 0.000 0.280 266 P C -0.705 176.419 177.300 -0.293 0.000 1.244 266 P CA -0.235 62.793 63.100 -0.120 0.000 0.784 266 P CB 1.292 32.979 31.700 -0.023 0.000 0.913 267 A N 3.212 125.777 122.820 -0.425 0.000 2.388 267 A HA 0.223 4.543 4.320 0.000 0.000 0.257 267 A C -0.244 177.272 177.584 -0.113 0.000 1.095 267 A CA -0.368 51.388 52.037 -0.468 0.000 0.791 267 A CB -0.392 18.276 19.000 -0.553 0.000 1.029 267 A HN 0.650 nan 8.150 nan 0.000 0.489 268 H N 2.182 121.164 119.070 -0.147 0.000 2.680 268 H HA 0.207 4.763 4.556 0.000 0.000 0.260 268 H C -0.195 175.051 175.328 -0.137 0.000 1.328 268 H CA -0.661 55.310 56.048 -0.129 0.000 1.269 268 H CB 0.403 30.082 29.762 -0.138 0.000 1.446 268 H HN 0.654 nan 8.280 nan 0.000 0.527 269 R N 1.383 121.893 120.500 0.017 0.000 2.502 269 R HA 0.041 4.381 4.340 0.000 0.000 0.292 269 R C 1.006 177.294 176.300 -0.021 0.000 0.998 269 R CA 1.179 57.267 56.100 -0.021 0.000 1.056 269 R CB 0.391 30.685 30.300 -0.010 0.000 0.939 269 R HN 1.031 nan 8.270 nan 0.000 0.411 270 G N 2.387 111.167 108.800 -0.034 0.000 2.397 270 G HA2 -0.269 3.691 3.960 0.000 0.000 0.211 270 G HA3 -0.269 3.691 3.960 0.000 0.000 0.211 270 G C 0.372 175.257 174.900 -0.025 0.000 1.077 270 G CA 0.205 45.297 45.100 -0.013 0.000 0.649 270 G HN 0.581 nan 8.290 nan 0.000 0.511 271 D N 1.084 121.418 120.400 -0.109 0.000 1.913 271 D HA 0.102 4.742 4.640 0.000 0.000 0.280 271 D C 2.374 178.271 176.300 -0.672 0.000 1.012 271 D CA 1.032 54.835 54.000 -0.328 0.000 0.892 271 D CB -0.457 40.084 40.800 -0.431 0.000 1.119 271 D HN 0.497 nan 8.370 nan 0.000 0.434 272 E N 0.896 120.399 120.200 -1.162 0.000 2.409 272 E HA -0.066 4.284 4.350 0.000 0.000 0.198 272 E C 0.706 177.125 176.600 -0.300 0.000 1.024 272 E CA 0.407 56.250 56.400 -0.927 0.000 0.861 272 E CB 0.210 29.229 29.700 -1.136 0.000 0.788 272 E HN 0.413 nan 8.360 nan 0.000 0.521 273 I N 0.440 120.883 120.570 -0.211 0.000 2.918 273 I HA 0.203 4.373 4.170 0.000 0.000 0.301 273 I C -0.962 175.110 176.117 -0.075 0.000 1.312 273 I CA -0.560 60.680 61.300 -0.100 0.000 1.007 273 I CB 2.265 40.248 38.000 -0.028 0.000 1.281 273 I HN 0.002 nan 8.210 nan 0.000 0.440 274 T N 0.354 114.874 114.554 -0.056 0.000 2.952 274 T HA 0.386 4.736 4.350 0.000 0.000 0.286 274 T C 0.385 175.064 174.700 -0.035 0.000 1.024 274 T CA -0.647 61.430 62.100 -0.038 0.000 1.029 274 T CB 1.545 70.396 68.868 -0.029 0.000 1.094 274 T HN 0.521 nan 8.240 nan 0.000 0.515 275 D N 0.947 121.335 120.400 -0.020 0.000 2.123 275 D HA -0.091 4.549 4.640 0.000 0.000 0.196 275 D C 2.314 178.608 176.300 -0.010 0.000 0.992 275 D CA 1.712 55.706 54.000 -0.009 0.000 0.833 275 D CB -0.639 40.162 40.800 0.002 0.000 0.954 275 D HN 0.749 nan 8.370 nan 0.000 0.455 276 A N 0.567 123.379 122.820 -0.015 0.000 1.933 276 A HA -0.111 4.209 4.320 0.000 0.000 0.218 276 A C 2.526 180.094 177.584 -0.027 0.000 1.175 276 A CA 1.092 53.120 52.037 -0.016 0.000 0.628 276 A CB -0.523 18.467 19.000 -0.017 0.000 0.814 276 A HN 0.158 nan 8.150 nan 0.000 0.444 277 V N -0.848 119.041 119.914 -0.041 0.000 2.407 277 V HA -0.189 3.931 4.120 0.000 0.000 0.245 277 V C 2.526 178.579 176.094 -0.069 0.000 1.041 277 V CA 2.049 64.316 62.300 -0.056 0.000 1.040 277 V CB -0.515 31.267 31.823 -0.069 0.000 0.671 277 V HN 0.689 nan 8.190 nan 0.000 0.455 278 M N 0.106 119.662 119.600 -0.074 0.000 2.296 278 M HA -0.106 4.374 4.480 0.000 0.000 0.265 278 M C 1.062 177.306 176.300 -0.093 0.000 1.064 278 M CA 1.690 56.919 55.300 -0.118 0.000 1.109 278 M CB -0.089 32.444 32.600 -0.111 0.000 1.396 278 M HN 0.259 nan 8.290 nan 0.000 0.430 279 D N 0.014 120.402 120.400 -0.019 0.000 2.398 279 D HA 0.225 4.865 4.640 0.000 0.000 0.210 279 D C 0.834 177.148 176.300 0.023 0.000 1.094 279 D CA 0.285 54.309 54.000 0.041 0.000 0.839 279 D CB -0.034 40.807 40.800 0.068 0.000 0.963 279 D HN 0.398 nan 8.370 nan 0.000 0.506 280 G N 1.847 110.642 108.800 -0.009 0.000 2.651 280 G HA2 0.234 4.194 3.960 0.000 0.000 0.260 280 G HA3 0.234 4.194 3.960 0.000 0.000 0.260 280 G C -1.392 173.503 174.900 -0.008 0.000 1.216 280 G CA -0.790 44.305 45.100 -0.009 0.000 0.913 280 G HN -0.096 nan 8.290 nan 0.000 0.535 281 P HA 0.054 nan 4.420 nan 0.000 0.242 281 P C 1.105 178.399 177.300 -0.010 0.000 1.197 281 P CA 0.965 64.065 63.100 0.000 0.000 0.765 281 P CB 0.417 32.119 31.700 0.003 0.000 0.936 282 A N -0.592 122.214 122.820 -0.023 0.000 2.238 282 A HA 0.116 4.436 4.320 0.000 0.000 0.210 282 A C 1.386 178.941 177.584 -0.048 0.000 1.179 282 A CA 0.116 52.136 52.037 -0.028 0.000 0.827 282 A CB -0.591 18.392 19.000 -0.028 0.000 0.856 282 A HN 0.219 nan 8.150 nan 0.000 0.488 283 S N 0.073 115.730 115.700 -0.071 0.000 2.531 283 S HA 0.461 4.931 4.470 0.000 0.000 0.279 283 S C 0.535 175.053 174.600 -0.135 0.000 1.305 283 S CA 0.276 58.396 58.200 -0.133 0.000 1.058 283 S CB 0.794 63.881 63.200 -0.189 0.000 0.899 283 S HN 0.879 nan 8.310 nan 0.000 0.493 284 A N 4.634 127.362 122.820 -0.155 0.000 2.594 284 A HA 0.382 4.702 4.320 0.000 0.000 0.292 284 A C 1.078 178.570 177.584 -0.154 0.000 1.026 284 A CA -0.301 51.672 52.037 -0.107 0.000 0.983 284 A CB 0.036 19.007 19.000 -0.048 0.000 1.233 284 A HN 0.662 nan 8.150 nan 0.000 0.519 285 V N -1.252 118.456 119.914 -0.342 0.000 2.548 285 V HA -0.236 3.884 4.120 0.000 0.000 0.249 285 V C 2.045 177.957 176.094 -0.302 0.000 1.055 285 V CA 2.045 64.093 62.300 -0.420 0.000 1.065 285 V CB -0.763 30.632 31.823 -0.714 0.000 0.681 285 V HN 0.875 nan 8.190 nan 0.000 0.462 286 W N -0.091 121.198 121.300 -0.019 0.000 2.407 286 W HA -0.073 4.587 4.660 0.000 0.000 0.305 286 W C 2.295 178.805 176.519 -0.014 0.000 1.196 286 W CA 0.409 57.738 57.345 -0.026 0.000 1.311 286 W CB -0.506 28.938 29.460 -0.027 0.000 1.135 286 W HN 0.188 nan 8.180 nan 0.000 0.514 287 D N 0.509 121.020 120.400 0.185 0.000 2.149 287 D HA -0.229 4.411 4.640 0.000 0.000 0.198 287 D C 1.757 178.103 176.300 0.077 0.000 0.990 287 D CA 1.614 55.683 54.000 0.115 0.000 0.839 287 D CB -0.601 40.245 40.800 0.077 0.000 0.948 287 D HN 0.346 nan 8.370 nan 0.000 0.460 288 E N 0.344 120.566 120.200 0.038 0.000 2.110 288 E HA -0.140 4.210 4.350 0.000 0.000 0.193 288 E C 1.935 178.548 176.600 0.022 0.000 0.988 288 E CA 0.947 57.356 56.400 0.015 0.000 0.804 288 E CB 0.065 29.753 29.700 -0.020 0.000 0.745 288 E HN 0.185 nan 8.360 nan 0.000 0.458 289 A N 1.087 123.938 122.820 0.051 0.000 1.929 289 A HA -0.187 4.134 4.320 0.000 0.000 0.216 289 A C 2.023 179.616 177.584 0.016 0.000 1.176 289 A CA 1.424 53.492 52.037 0.050 0.000 0.628 289 A CB -0.452 18.618 19.000 0.116 0.000 0.816 289 A HN 0.397 nan 8.150 nan 0.000 0.444 290 E N 0.118 120.341 120.200 0.038 0.000 2.051 290 E HA -0.223 4.127 4.350 0.000 0.000 0.192 290 E C 1.405 177.952 176.600 -0.090 0.000 0.991 290 E CA 1.299 57.693 56.400 -0.010 0.000 0.799 290 E CB -0.152 29.597 29.700 0.080 0.000 0.748 290 E HN 0.513 nan 8.360 nan 0.000 0.449 291 N N 0.627 119.341 118.700 0.023 0.000 2.453 291 N HA -0.101 4.639 4.740 0.000 0.000 0.183 291 N C 1.536 177.019 175.510 -0.045 0.000 1.041 291 N CA 0.391 53.481 53.050 0.066 0.000 0.900 291 N CB -0.154 38.389 38.487 0.093 0.000 0.961 291 N HN 0.133 nan 8.380 nan 0.000 0.443 292 R N 0.758 121.207 120.500 -0.084 0.000 2.096 292 R HA -0.134 4.206 4.340 0.000 0.000 0.240 292 R C 2.038 178.214 176.300 -0.208 0.000 1.139 292 R CA 0.717 56.743 56.100 -0.123 0.000 0.952 292 R CB -1.112 29.131 30.300 -0.095 0.000 0.854 292 R HN 0.274 nan 8.270 nan 0.000 0.436 293 L N 0.756 121.817 121.223 -0.271 0.000 2.017 293 L HA -0.166 4.174 4.340 0.000 0.000 0.208 293 L C 2.313 179.017 176.870 -0.277 0.000 1.073 293 L CA 1.895 56.539 54.840 -0.327 0.000 0.745 293 L CB -0.573 41.255 42.059 -0.385 0.000 0.894 293 L HN 0.215 nan 8.230 nan 0.000 0.432 294 H N -0.452 118.589 119.070 -0.048 0.000 2.343 294 H HA 0.132 4.688 4.556 0.000 0.000 0.303 294 H C 2.189 177.489 175.328 -0.046 0.000 1.068 294 H CA 1.183 57.210 56.048 -0.034 0.000 1.359 294 H CB -0.741 29.009 29.762 -0.020 0.000 1.402 294 H HN 0.489 nan 8.280 nan 0.000 0.515 295 A N 1.501 124.354 122.820 0.055 0.000 1.940 295 A HA -0.227 4.093 4.320 0.000 0.000 0.219 295 A C 2.369 179.922 177.584 -0.051 0.000 1.176 295 A CA 1.806 53.837 52.037 -0.010 0.000 0.631 295 A CB -0.570 18.415 19.000 -0.025 0.000 0.814 295 A HN 0.451 nan 8.150 nan 0.000 0.446 296 Q N -0.728 119.009 119.800 -0.106 0.000 2.172 296 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 296 Q C 2.088 178.083 176.000 -0.008 0.000 0.964 296 Q CA 1.235 56.961 55.803 -0.128 0.000 0.855 296 Q CB -0.121 28.304 28.738 -0.523 0.000 0.918 296 Q HN 0.608 nan 8.270 nan 0.000 0.444 297 K N 0.462 120.856 120.400 -0.011 0.000 2.026 297 K HA -0.145 4.175 4.320 0.000 0.000 0.208 297 K C 2.116 178.754 176.600 0.064 0.000 1.048 297 K CA 1.244 57.561 56.287 0.050 0.000 0.929 297 K CB -0.168 32.366 32.500 0.057 0.000 0.713 297 K HN 0.141 nan 8.250 nan 0.000 0.439 298 A N 1.387 124.235 122.820 0.045 0.000 1.902 298 A HA -0.164 4.156 4.320 0.000 0.000 0.217 298 A C 2.080 179.700 177.584 0.061 0.000 1.181 298 A CA 1.145 53.213 52.037 0.051 0.000 0.623 298 A CB -0.539 18.472 19.000 0.019 0.000 0.818 298 A HN 0.269 nan 8.150 nan 0.000 0.443 299 L N -0.832 120.388 121.223 -0.005 0.000 1.989 299 L HA -0.162 4.178 4.340 0.000 0.000 0.211 299 L C 2.238 179.158 176.870 0.083 0.000 1.071 299 L CA 1.931 56.739 54.840 -0.053 0.000 0.749 299 L CB -0.632 41.331 42.059 -0.160 0.000 0.890 299 L HN 0.292 nan 8.230 nan 0.000 0.431 300 L N -1.041 120.248 121.223 0.111 0.000 1.970 300 L HA -0.213 4.127 4.340 0.000 0.000 0.212 300 L C 2.537 179.478 176.870 0.119 0.000 1.071 300 L CA 1.939 56.858 54.840 0.133 0.000 0.751 300 L CB -0.952 41.197 42.059 0.150 0.000 0.889 300 L HN 0.158 nan 8.230 nan 0.000 0.432 301 V N -1.526 118.455 119.914 0.112 0.000 2.231 301 V HA -0.377 3.743 4.120 0.000 0.000 0.248 301 V C 2.174 178.331 176.094 0.105 0.000 1.054 301 V CA 2.317 64.671 62.300 0.091 0.000 1.015 301 V CB -0.998 30.876 31.823 0.085 0.000 0.638 301 V HN 0.720 nan 8.190 nan 0.000 0.444 302 W N 0.161 121.442 121.300 -0.030 0.000 2.318 302 W HA -0.235 4.425 4.660 0.000 0.000 0.313 302 W C 2.293 178.786 176.519 -0.042 0.000 1.221 302 W CA 2.046 59.366 57.345 -0.042 0.000 1.266 302 W CB -0.266 29.155 29.460 -0.065 0.000 1.150 302 W HN 0.156 nan 8.180 nan 0.000 0.496 303 L N -0.314 121.076 121.223 0.278 0.000 2.056 303 L HA -0.227 4.113 4.340 0.000 0.000 0.207 303 L C 2.453 179.304 176.870 -0.032 0.000 1.078 303 L CA 1.094 56.024 54.840 0.150 0.000 0.749 303 L CB -0.908 41.261 42.059 0.183 0.000 0.901 303 L HN 0.061 nan 8.230 nan 0.000 0.433 304 L N -0.191 121.025 121.223 -0.012 0.000 2.056 304 L HA -0.196 4.144 4.340 0.000 0.000 0.207 304 L C 2.656 179.469 176.870 -0.094 0.000 1.078 304 L CA 1.416 56.233 54.840 -0.038 0.000 0.749 304 L CB -0.521 41.536 42.059 -0.002 0.000 0.901 304 L HN 0.380 nan 8.230 nan 0.000 0.433 305 E N -0.007 120.110 120.200 -0.137 0.000 2.268 305 E HA -0.213 4.137 4.350 0.000 0.000 0.195 305 E C 1.871 178.335 176.600 -0.227 0.000 0.995 305 E CA 0.723 57.022 56.400 -0.167 0.000 0.836 305 E CB -0.169 29.431 29.700 -0.166 0.000 0.763 305 E HN 0.411 nan 8.360 nan 0.000 0.491 306 R N 0.519 120.830 120.500 -0.316 0.000 2.317 306 R HA 0.220 4.560 4.340 0.000 0.000 0.208 306 R C -0.072 176.102 176.300 -0.209 0.000 0.914 306 R CA 0.010 55.909 56.100 -0.335 0.000 1.060 306 R CB 0.601 30.555 30.300 -0.577 0.000 1.015 306 R HN -0.008 nan 8.270 nan 0.000 0.498 307 S N 0.000 115.606 115.700 -0.156 0.000 2.498 307 S HA 0.000 4.470 4.470 0.000 0.000 0.327 307 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 307 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517