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 1wx0_1_I DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 E N 4.140 124.375 120.200 0.059 0.000 2.331 2 E HA 0.542 4.892 4.350 0.000 0.000 0.272 2 E C -1.318 175.370 176.600 0.147 0.000 1.036 2 E CA -0.421 56.058 56.400 0.132 0.000 0.864 2 E CB 1.277 31.095 29.700 0.198 0.000 1.035 2 E HN 0.502 nan 8.360 nan 0.000 0.408 3 L N 3.123 124.495 121.223 0.248 0.000 2.322 3 L HA 0.431 4.771 4.340 0.000 0.000 0.281 3 L C -0.882 176.308 176.870 0.534 0.000 1.014 3 L CA -0.868 54.142 54.840 0.282 0.000 0.815 3 L CB 0.503 42.682 42.059 0.201 0.000 1.247 3 L HN 0.438 nan 8.230 nan 0.000 0.421 4 Y N 2.451 122.847 120.300 0.160 0.000 2.549 4 Y HA 0.594 5.144 4.550 0.000 0.000 0.339 4 Y C -0.177 175.837 175.900 0.191 0.000 1.053 4 Y CA -1.106 57.068 58.100 0.122 0.000 1.105 4 Y CB 1.906 40.377 38.460 0.018 0.000 1.258 4 Y HN 0.345 nan 8.280 nan 0.000 0.478 5 L N 1.916 123.274 121.223 0.226 0.000 2.317 5 L HA 0.332 4.672 4.340 0.000 0.000 0.281 5 L C -0.902 176.027 176.870 0.099 0.000 1.024 5 L CA -0.687 54.240 54.840 0.146 0.000 0.810 5 L CB 1.547 43.593 42.059 -0.021 0.000 1.240 5 L HN 0.620 nan 8.230 nan 0.000 0.427 6 D N 2.112 122.568 120.400 0.094 0.000 2.473 6 D HA 0.458 5.098 4.640 0.000 0.000 0.226 6 D C -0.512 175.820 176.300 0.052 0.000 1.089 6 D CA 0.185 54.219 54.000 0.056 0.000 0.883 6 D CB 0.885 41.701 40.800 0.027 0.000 1.029 6 D HN 0.466 nan 8.370 nan 0.000 0.517 7 T N 1.264 115.842 114.554 0.040 0.000 2.652 7 T HA 0.568 4.918 4.350 0.000 0.000 0.303 7 T C -1.011 173.717 174.700 0.047 0.000 1.738 7 T CA 0.102 62.228 62.100 0.042 0.000 0.969 7 T CB 0.497 69.381 68.868 0.027 0.000 1.778 7 T HN 0.149 nan 8.240 nan 0.000 0.494 8 A N 0.767 123.636 122.820 0.082 0.000 2.600 8 A HA 0.563 4.883 4.320 0.000 0.000 0.252 8 A C 0.702 178.418 177.584 0.220 0.000 1.200 8 A CA 0.680 52.817 52.037 0.166 0.000 0.981 8 A CB 0.159 19.305 19.000 0.243 0.000 1.207 8 A HN 0.896 nan 8.150 nan 0.000 0.577 9 S N 0.839 116.592 115.700 0.088 0.000 2.430 9 S HA 0.341 4.811 4.470 0.000 0.000 0.282 9 S C 1.161 175.742 174.600 -0.030 0.000 1.186 9 S CA -0.499 57.725 58.200 0.039 0.000 1.060 9 S CB -0.324 62.855 63.200 -0.036 0.000 0.966 9 S HN 0.390 nan 8.310 nan 0.000 0.501 10 L N 4.028 125.237 121.223 -0.025 0.000 2.127 10 L HA -0.118 4.222 4.340 0.000 0.000 0.211 10 L C 2.637 179.444 176.870 -0.105 0.000 1.089 10 L CA 1.738 56.520 54.840 -0.097 0.000 0.757 10 L CB -0.389 41.611 42.059 -0.097 0.000 0.899 10 L HN 0.747 nan 8.230 nan 0.000 0.434 11 E N 0.504 120.647 120.200 -0.094 0.000 2.051 11 E HA -0.244 4.106 4.350 0.000 0.000 0.192 11 E C 2.001 178.508 176.600 -0.154 0.000 0.991 11 E CA 1.353 57.686 56.400 -0.112 0.000 0.799 11 E CB 0.065 29.702 29.700 -0.105 0.000 0.748 11 E HN 0.488 nan 8.360 nan 0.000 0.449 12 E N 0.275 120.356 120.200 -0.198 0.000 2.077 12 E HA -0.176 4.174 4.350 0.000 0.000 0.193 12 E C 2.232 178.732 176.600 -0.166 0.000 0.989 12 E CA 1.236 57.486 56.400 -0.250 0.000 0.800 12 E CB -0.087 29.435 29.700 -0.296 0.000 0.746 12 E HN 0.417 nan 8.360 nan 0.000 0.452 13 I N 0.814 121.283 120.570 -0.168 0.000 2.226 13 I HA -0.268 3.902 4.170 0.000 0.000 0.245 13 I C 2.492 178.479 176.117 -0.216 0.000 1.100 13 I CA 1.056 62.235 61.300 -0.201 0.000 1.374 13 I CB -0.287 37.608 38.000 -0.175 0.000 1.057 13 I HN 0.045 nan 8.210 nan 0.000 0.413 14 R N 0.554 120.951 120.500 -0.172 0.000 2.081 14 R HA -0.214 4.126 4.340 0.000 0.000 0.235 14 R C 2.245 178.446 176.300 -0.166 0.000 1.131 14 R CA 1.637 57.650 56.100 -0.145 0.000 0.960 14 R CB -0.420 29.817 30.300 -0.106 0.000 0.856 14 R HN 0.456 nan 8.270 nan 0.000 0.436 15 E N 0.759 120.846 120.200 -0.188 0.000 2.038 15 E HA -0.197 4.153 4.350 0.000 0.000 0.195 15 E C 1.854 178.136 176.600 -0.530 0.000 1.000 15 E CA 1.202 57.468 56.400 -0.224 0.000 0.803 15 E CB 0.129 29.743 29.700 -0.144 0.000 0.750 15 E HN 0.126 nan 8.360 nan 0.000 0.448 16 I N 1.187 121.321 120.570 -0.727 0.000 2.394 16 I HA -0.153 4.017 4.170 0.000 0.000 0.251 16 I C 2.539 178.321 176.117 -0.558 0.000 1.136 16 I CA 1.113 61.748 61.300 -1.110 0.000 1.425 16 I CB -1.738 35.524 38.000 -1.230 0.000 1.079 16 I HN 0.140 nan 8.210 nan 0.000 0.425 17 A N 1.190 123.805 122.820 -0.341 0.000 1.933 17 A HA -0.112 4.208 4.320 0.000 0.000 0.218 17 A C 2.604 180.152 177.584 -0.061 0.000 1.175 17 A CA 1.888 53.822 52.037 -0.171 0.000 0.628 17 A CB -0.733 18.178 19.000 -0.148 0.000 0.814 17 A HN 0.397 nan 8.150 nan 0.000 0.444 18 A N -1.140 121.653 122.820 -0.045 0.000 1.940 18 A HA -0.181 4.139 4.320 0.000 0.000 0.219 18 A C 1.857 179.577 177.584 0.226 0.000 1.176 18 A CA 1.597 53.682 52.037 0.080 0.000 0.631 18 A CB -0.906 18.157 19.000 0.105 0.000 0.814 18 A HN 0.738 nan 8.150 nan 0.000 0.446 19 W N -0.991 120.286 121.300 -0.039 0.000 2.387 19 W HA 0.166 4.826 4.660 0.000 0.000 0.272 19 W C 1.827 178.346 176.519 -0.001 0.000 1.224 19 W CA 0.898 58.234 57.345 -0.014 0.000 1.210 19 W CB -1.197 28.256 29.460 -0.012 0.000 1.125 19 W HN 0.720 nan 8.180 nan 0.000 0.572 20 G N -0.413 108.510 108.800 0.205 0.000 2.137 20 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 20 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 20 G C 0.510 175.490 174.900 0.135 0.000 1.002 20 G CA 0.510 45.684 45.100 0.123 0.000 0.702 20 G HN 0.684 nan 8.290 nan 0.000 0.515 21 V N -2.998 117.024 119.914 0.179 0.000 3.477 21 V HA 0.670 4.790 4.120 0.000 0.000 0.297 21 V C 0.797 177.003 176.094 0.186 0.000 1.433 21 V CA 0.163 62.591 62.300 0.213 0.000 1.052 21 V CB 0.617 32.653 31.823 0.355 0.000 0.895 21 V HN 0.531 nan 8.190 nan 0.000 0.438 22 L N 1.651 122.904 121.223 0.051 0.000 2.315 22 L HA 0.522 4.862 4.340 0.000 0.000 0.283 22 L C 1.125 177.982 176.870 -0.022 0.000 1.089 22 L CA 0.903 55.731 54.840 -0.020 0.000 0.833 22 L CB 1.217 43.164 42.059 -0.186 0.000 1.170 22 L HN 0.202 nan 8.230 nan 0.000 0.442 23 S N 2.556 118.264 115.700 0.015 0.000 2.502 23 S HA 0.561 5.031 4.470 0.000 0.000 0.215 23 S C 0.495 174.859 174.600 -0.394 0.000 1.009 23 S CA 0.290 58.471 58.200 -0.032 0.000 0.908 23 S CB 0.396 63.715 63.200 0.198 0.000 0.801 23 S HN 0.897 nan 8.310 nan 0.000 0.505 24 G N 0.146 108.444 108.800 -0.836 0.000 2.495 24 G HA2 0.527 4.487 3.960 0.000 0.000 0.294 24 G HA3 0.527 4.487 3.960 0.000 0.000 0.294 24 G C -2.096 172.214 174.900 -0.983 0.000 1.397 24 G CA -0.469 43.782 45.100 -1.415 0.000 0.790 24 G HN 0.054 nan 8.290 nan 0.000 0.486 25 V N 0.199 119.743 119.914 -0.618 0.000 2.888 25 V HA 0.794 4.914 4.120 0.000 0.000 0.309 25 V C -0.222 175.848 176.094 -0.040 0.000 1.114 25 V CA -0.346 61.830 62.300 -0.206 0.000 0.940 25 V CB 2.272 33.989 31.823 -0.178 0.000 1.021 25 V HN 1.337 nan 8.190 nan 0.000 0.426 26 T N -0.197 114.388 114.554 0.051 0.000 2.824 26 T HA 0.832 5.182 4.350 0.000 0.000 0.282 26 T C -0.337 174.385 174.700 0.036 0.000 0.993 26 T CA -0.499 61.634 62.100 0.055 0.000 0.967 26 T CB 1.719 70.626 68.868 0.065 0.000 0.960 26 T HN 0.928 nan 8.240 nan 0.000 0.441 27 T N 0.106 114.685 114.554 0.042 0.000 2.887 27 T HA 0.835 5.185 4.350 0.000 0.000 0.292 27 T C -0.977 173.772 174.700 0.081 0.000 1.087 27 T CA -0.999 61.139 62.100 0.063 0.000 1.009 27 T CB 1.712 70.626 68.868 0.077 0.000 1.203 27 T HN 0.966 nan 8.240 nan 0.000 0.518 28 N N -1.161 117.593 118.700 0.091 0.000 2.591 28 N HA 0.510 5.250 4.740 0.000 0.000 0.263 28 N C -2.800 172.760 175.510 0.083 0.000 1.308 28 N CA -1.916 51.187 53.050 0.088 0.000 0.837 28 N CB 1.009 39.544 38.487 0.079 0.000 1.548 28 N HN 0.227 nan 8.380 nan 0.000 0.493 29 P HA -0.187 nan 4.420 nan 0.000 0.216 29 P C 0.840 178.138 177.300 -0.005 0.000 1.154 29 P CA 2.049 65.148 63.100 -0.002 0.000 0.865 29 P CB 0.037 31.705 31.700 -0.053 0.000 0.789 30 T N -0.574 113.988 114.554 0.013 0.000 2.720 30 T HA -0.123 4.227 4.350 0.000 0.000 0.268 30 T C 1.736 176.454 174.700 0.029 0.000 1.037 30 T CA 1.101 63.211 62.100 0.015 0.000 1.144 30 T CB -0.866 68.019 68.868 0.028 0.000 0.864 30 T HN 0.075 nan 8.240 nan 0.000 0.444 31 L N 0.557 121.809 121.223 0.049 0.000 2.056 31 L HA -0.059 4.281 4.340 0.000 0.000 0.207 31 L C 2.648 179.566 176.870 0.080 0.000 1.078 31 L CA 0.832 55.711 54.840 0.064 0.000 0.749 31 L CB -0.583 41.520 42.059 0.073 0.000 0.901 31 L HN 0.149 nan 8.230 nan 0.000 0.433 32 V N 0.003 119.967 119.914 0.083 0.000 2.427 32 V HA -0.263 3.857 4.120 0.000 0.000 0.248 32 V C 2.713 178.791 176.094 -0.026 0.000 1.051 32 V CA 1.689 64.035 62.300 0.077 0.000 1.048 32 V CB -0.735 31.162 31.823 0.122 0.000 0.666 32 V HN 0.465 nan 8.190 nan 0.000 0.456 33 A N 0.152 122.943 122.820 -0.050 0.000 1.858 33 A HA -0.247 4.073 4.320 0.000 0.000 0.216 33 A C 2.261 179.863 177.584 0.030 0.000 1.190 33 A CA 2.044 54.042 52.037 -0.065 0.000 0.617 33 A CB -0.467 18.500 19.000 -0.056 0.000 0.827 33 A HN 0.538 nan 8.150 nan 0.000 0.443 34 K N -0.046 120.378 120.400 0.040 0.000 2.074 34 K HA -0.117 4.203 4.320 0.000 0.000 0.209 34 K C 2.256 178.903 176.600 0.078 0.000 1.048 34 K CA 1.256 57.574 56.287 0.052 0.000 0.926 34 K CB -0.412 32.114 32.500 0.042 0.000 0.713 34 K HN 0.454 nan 8.250 nan 0.000 0.444 35 A N 0.933 123.819 122.820 0.110 0.000 1.883 35 A HA -0.155 4.165 4.320 0.000 0.000 0.217 35 A C 1.973 179.634 177.584 0.129 0.000 1.186 35 A CA 1.390 53.499 52.037 0.120 0.000 0.624 35 A CB -0.845 18.248 19.000 0.155 0.000 0.822 35 A HN 0.298 nan 8.150 nan 0.000 0.444 36 F N -0.499 119.371 119.950 -0.134 0.000 2.558 36 F HA 0.060 4.587 4.527 0.000 0.000 0.298 36 F C 2.567 178.330 175.800 -0.061 0.000 1.119 36 F CA 0.146 58.078 58.000 -0.113 0.000 1.451 36 F CB 0.074 39.012 39.000 -0.104 0.000 1.091 36 F HN 0.313 nan 8.300 nan 0.000 0.563 37 A N 0.446 123.348 122.820 0.136 0.000 1.840 37 A HA -0.027 4.293 4.320 0.000 0.000 0.214 37 A C 2.419 180.022 177.584 0.032 0.000 1.198 37 A CA 1.358 53.436 52.037 0.068 0.000 0.608 37 A CB -1.269 17.761 19.000 0.049 0.000 0.839 37 A HN 0.258 nan 8.150 nan 0.000 0.443 38 A N -0.602 122.231 122.820 0.021 0.000 1.903 38 A HA -0.116 4.204 4.320 0.000 0.000 0.219 38 A C 1.508 179.080 177.584 -0.019 0.000 1.191 38 A CA 2.073 54.110 52.037 -0.001 0.000 0.638 38 A CB -0.357 18.638 19.000 -0.007 0.000 0.823 38 A HN 0.431 nan 8.150 nan 0.000 0.451 39 K N -1.510 118.865 120.400 -0.040 0.000 2.179 39 K HA 0.519 4.839 4.320 0.000 0.000 0.238 39 K C 0.371 176.935 176.600 -0.060 0.000 1.033 39 K CA 0.349 56.593 56.287 -0.071 0.000 0.926 39 K CB 0.491 32.909 32.500 -0.136 0.000 1.151 39 K HN 0.161 nan 8.250 nan 0.000 0.492 40 G N 0.806 109.564 108.800 -0.070 0.000 2.607 40 G HA2 0.442 4.402 3.960 0.000 0.000 0.332 40 G HA3 0.442 4.402 3.960 0.000 0.000 0.332 40 G C -1.017 173.847 174.900 -0.060 0.000 1.046 40 G CA 0.068 45.140 45.100 -0.046 0.000 1.099 40 G HN 0.441 nan 8.290 nan 0.000 0.451 41 E N 1.084 121.264 120.200 -0.034 0.000 2.552 41 E HA 0.474 4.824 4.350 0.000 0.000 0.297 41 E C -0.478 176.201 176.600 0.133 0.000 1.038 41 E CA -0.870 55.525 56.400 -0.008 0.000 0.856 41 E CB 1.226 30.839 29.700 -0.145 0.000 1.222 41 E HN 0.647 nan 8.360 nan 0.000 0.422 42 A N 3.735 126.639 122.820 0.139 0.000 2.425 42 A HA 0.325 4.646 4.320 0.000 0.000 0.249 42 A C -0.095 177.657 177.584 0.279 0.000 1.084 42 A CA -0.296 51.837 52.037 0.160 0.000 0.781 42 A CB 0.342 19.394 19.000 0.088 0.000 1.019 42 A HN 0.643 nan 8.150 nan 0.000 0.490 43 L N 3.859 125.173 121.223 0.152 0.000 2.387 43 L HA 0.222 4.562 4.340 0.000 0.000 0.267 43 L C 0.792 177.623 176.870 -0.064 0.000 1.197 43 L CA -0.289 54.500 54.840 -0.085 0.000 1.070 43 L CB -0.507 41.340 42.059 -0.352 0.000 1.349 43 L HN 0.966 nan 8.230 nan 0.000 0.422 44 T N -1.922 112.665 114.554 0.056 0.000 2.881 44 T HA 0.148 4.498 4.350 0.000 0.000 0.278 44 T C 0.911 175.646 174.700 0.058 0.000 0.982 44 T CA -0.567 61.558 62.100 0.041 0.000 0.989 44 T CB 1.688 70.601 68.868 0.075 0.000 1.058 44 T HN 0.453 nan 8.240 nan 0.000 0.529 45 E N -0.065 120.161 120.200 0.043 0.000 2.150 45 E HA -0.156 4.194 4.350 0.000 0.000 0.193 45 E C 1.927 178.634 176.600 0.179 0.000 0.985 45 E CA 1.529 57.978 56.400 0.082 0.000 0.814 45 E CB -0.150 29.572 29.700 0.036 0.000 0.752 45 E HN 0.844 nan 8.360 nan 0.000 0.466 46 E N -0.884 119.398 120.200 0.136 0.000 2.158 46 E HA -0.059 4.291 4.350 0.000 0.000 0.191 46 E C 1.747 178.444 176.600 0.162 0.000 0.982 46 E CA 0.752 57.231 56.400 0.131 0.000 0.823 46 E CB -0.093 29.661 29.700 0.091 0.000 0.766 46 E HN 0.324 nan 8.360 nan 0.000 0.468 47 A N 0.463 123.409 122.820 0.211 0.000 2.016 47 A HA -0.051 4.269 4.320 0.000 0.000 0.217 47 A C 1.819 179.640 177.584 0.396 0.000 1.162 47 A CA 0.477 52.689 52.037 0.292 0.000 0.662 47 A CB -0.618 18.614 19.000 0.387 0.000 0.812 47 A HN 0.484 nan 8.150 nan 0.000 0.450 48 F N 1.406 121.439 119.950 0.138 0.000 2.075 48 F HA -0.064 4.463 4.527 0.000 0.000 0.297 48 F C 2.385 178.263 175.800 0.130 0.000 1.113 48 F CA 1.400 59.431 58.000 0.052 0.000 1.218 48 F CB -0.595 38.357 39.000 -0.081 0.000 0.984 48 F HN 0.213 nan 8.300 nan 0.000 0.472 49 A N 0.514 123.301 122.820 -0.057 0.000 1.972 49 A HA -0.000 4.320 4.320 0.000 0.000 0.219 49 A C 2.382 179.909 177.584 -0.095 0.000 1.169 49 A CA 1.632 53.564 52.037 -0.174 0.000 0.635 49 A CB -1.553 17.465 19.000 0.030 0.000 0.810 49 A HN 0.571 nan 8.150 nan 0.000 0.446 50 A N -1.192 121.643 122.820 0.026 0.000 1.930 50 A HA -0.123 4.197 4.320 0.000 0.000 0.217 50 A C 2.011 179.618 177.584 0.039 0.000 1.175 50 A CA 1.975 54.038 52.037 0.043 0.000 0.627 50 A CB -0.734 18.320 19.000 0.089 0.000 0.815 50 A HN 0.710 nan 8.150 nan 0.000 0.443 51 H N -0.081 118.985 119.070 -0.006 0.000 2.333 51 H HA 0.074 4.630 4.556 0.000 0.000 0.302 51 H C 1.780 177.037 175.328 -0.117 0.000 1.075 51 H CA 1.789 57.839 56.048 0.003 0.000 1.348 51 H CB -0.208 29.696 29.762 0.237 0.000 1.393 51 H HN 0.340 nan 8.280 nan 0.000 0.509 52 L N -0.258 120.837 121.223 -0.214 0.000 2.083 52 L HA -0.171 4.169 4.340 0.000 0.000 0.209 52 L C 2.695 179.405 176.870 -0.268 0.000 1.083 52 L CA 1.538 56.201 54.840 -0.294 0.000 0.752 52 L CB -0.369 41.452 42.059 -0.397 0.000 0.899 52 L HN 0.229 nan 8.230 nan 0.000 0.433 53 R N 0.315 120.689 120.500 -0.209 0.000 2.073 53 R HA -0.155 4.185 4.340 0.000 0.000 0.234 53 R C 2.385 178.531 176.300 -0.258 0.000 1.134 53 R CA 1.514 57.498 56.100 -0.193 0.000 0.952 53 R CB -0.319 29.938 30.300 -0.071 0.000 0.850 53 R HN 0.329 nan 8.270 nan 0.000 0.433 54 A N 0.713 123.400 122.820 -0.222 0.000 1.908 54 A HA -0.159 4.162 4.320 0.000 0.000 0.218 54 A C 2.200 179.613 177.584 -0.285 0.000 1.181 54 A CA 1.625 53.525 52.037 -0.229 0.000 0.627 54 A CB -0.620 18.248 19.000 -0.220 0.000 0.818 54 A HN 0.380 nan 8.150 nan 0.000 0.445 55 I N -0.569 119.790 120.570 -0.351 0.000 2.163 55 I HA -0.348 3.822 4.170 0.000 0.000 0.243 55 I C 2.519 178.456 176.117 -0.299 0.000 1.085 55 I CA 1.282 62.390 61.300 -0.321 0.000 1.347 55 I CB -0.506 37.306 38.000 -0.313 0.000 1.044 55 I HN 0.392 nan 8.210 nan 0.000 0.408 56 C N 0.521 119.599 119.300 -0.369 0.000 2.413 56 C HA -0.140 4.320 4.460 0.000 0.000 0.277 56 C C 2.698 177.445 174.990 -0.406 0.000 1.265 56 C CA 0.727 59.462 59.018 -0.471 0.000 1.752 56 C CB -0.987 26.197 27.740 -0.927 0.000 1.998 56 C HN 0.485 nan 8.230 nan 0.000 0.489 57 E N 0.189 120.179 120.200 -0.350 0.000 2.158 57 E HA -0.094 4.256 4.350 0.000 0.000 0.191 57 E C 2.219 178.728 176.600 -0.151 0.000 0.982 57 E CA 1.237 57.516 56.400 -0.201 0.000 0.823 57 E CB -0.533 29.078 29.700 -0.147 0.000 0.766 57 E HN 0.615 nan 8.360 nan 0.000 0.468 58 T N 0.777 115.227 114.554 -0.173 0.000 2.857 58 T HA -0.046 4.304 4.350 0.000 0.000 0.266 58 T C 2.092 176.705 174.700 -0.144 0.000 1.048 58 T CA 0.901 62.912 62.100 -0.148 0.000 1.139 58 T CB 0.047 68.817 68.868 -0.163 0.000 0.874 58 T HN -0.033 nan 8.240 nan 0.000 0.455 59 V N 0.285 120.098 119.914 -0.169 0.000 2.599 59 V HA 0.258 4.378 4.120 0.000 0.000 0.245 59 V C 2.056 178.072 176.094 -0.131 0.000 1.046 59 V CA 0.941 63.141 62.300 -0.166 0.000 1.065 59 V CB -1.074 30.620 31.823 -0.214 0.000 0.703 59 V HN 0.627 nan 8.190 nan 0.000 0.464 60 G N 0.191 108.919 108.800 -0.120 0.000 2.221 60 G HA2 -0.052 3.908 3.960 0.000 0.000 0.265 60 G HA3 -0.052 3.908 3.960 0.000 0.000 0.265 60 G C 0.326 175.190 174.900 -0.059 0.000 1.041 60 G CA 0.485 45.544 45.100 -0.069 0.000 0.807 60 G HN 1.121 nan 8.290 nan 0.000 0.502 61 G N -1.145 107.595 108.800 -0.100 0.000 2.721 61 G HA2 0.833 4.793 3.960 0.000 0.000 0.296 61 G HA3 0.833 4.793 3.960 0.000 0.000 0.296 61 G C -3.037 171.789 174.900 -0.124 0.000 1.383 61 G CA -0.454 44.587 45.100 -0.098 0.000 0.788 61 G HN 0.239 nan 8.290 nan 0.000 0.500 62 P HA 0.275 nan 4.420 nan 0.000 0.264 62 P C -0.562 176.628 177.300 -0.184 0.000 1.193 62 P CA 0.058 63.107 63.100 -0.085 0.000 0.763 62 P CB 1.347 33.056 31.700 0.015 0.000 0.810 63 V N 3.260 123.107 119.914 -0.112 0.000 2.407 63 V HA 0.190 4.310 4.120 0.000 0.000 0.291 63 V C 0.484 176.545 176.094 -0.055 0.000 1.018 63 V CA -0.403 61.827 62.300 -0.117 0.000 0.842 63 V CB 1.589 33.330 31.823 -0.136 0.000 0.996 63 V HN 0.470 nan 8.190 nan 0.000 0.426 64 S N 3.634 119.314 115.700 -0.033 0.000 2.489 64 S HA 0.736 5.206 4.470 0.000 0.000 0.277 64 S C 0.204 174.817 174.600 0.022 0.000 1.230 64 S CA -0.238 57.959 58.200 -0.005 0.000 1.053 64 S CB 1.097 64.295 63.200 -0.004 0.000 0.955 64 S HN 1.034 nan 8.310 nan 0.000 0.488 65 A N 3.341 126.189 122.820 0.045 0.000 2.356 65 A HA 0.567 4.887 4.320 0.000 0.000 0.310 65 A C -0.409 177.237 177.584 0.103 0.000 1.075 65 A CA -0.727 51.363 52.037 0.089 0.000 0.746 65 A CB 0.846 19.905 19.000 0.097 0.000 1.221 65 A HN 0.757 nan 8.150 nan 0.000 0.443 66 E N 1.721 121.991 120.200 0.116 0.000 2.289 66 E HA 0.431 4.781 4.350 0.000 0.000 0.278 66 E C -0.531 176.115 176.600 0.076 0.000 1.032 66 E CA -0.300 56.154 56.400 0.089 0.000 0.854 66 E CB 0.981 30.729 29.700 0.080 0.000 1.046 66 E HN 0.454 nan 8.360 nan 0.000 0.409 67 V N 3.672 123.620 119.914 0.057 0.000 2.881 67 V HA 0.031 4.151 4.120 0.000 0.000 0.303 67 V C 0.886 176.988 176.094 0.014 0.000 1.070 67 V CA 0.291 62.613 62.300 0.037 0.000 1.074 67 V CB 1.670 33.514 31.823 0.035 0.000 1.012 67 V HN 0.928 nan 8.190 nan 0.000 0.482 68 T N 1.934 116.483 114.554 -0.008 0.000 2.999 68 T HA 0.266 4.616 4.350 0.000 0.000 0.247 68 T C 0.781 175.471 174.700 -0.017 0.000 1.012 68 T CA 0.575 62.661 62.100 -0.023 0.000 1.048 68 T CB 0.310 69.144 68.868 -0.057 0.000 1.020 68 T HN 0.822 nan 8.240 nan 0.000 0.478 69 A N 0.942 123.754 122.820 -0.012 0.000 2.536 69 A HA 0.388 4.708 4.320 0.000 0.000 0.234 69 A C 0.899 178.480 177.584 -0.005 0.000 1.076 69 A CA 0.279 52.310 52.037 -0.009 0.000 0.769 69 A CB 0.032 19.029 19.000 -0.004 0.000 1.020 69 A HN 0.474 nan 8.150 nan 0.000 0.508 70 L N -0.864 120.355 121.223 -0.006 0.000 2.701 70 L HA 0.240 4.580 4.340 0.000 0.000 0.238 70 L C 0.290 177.158 176.870 -0.003 0.000 1.106 70 L CA 0.212 55.048 54.840 -0.005 0.000 0.898 70 L CB 0.182 42.236 42.059 -0.008 0.000 1.188 70 L HN 0.645 nan 8.230 nan 0.000 0.508 71 E N -0.363 119.835 120.200 -0.003 0.000 2.191 71 E HA 0.487 4.837 4.350 0.000 0.000 0.274 71 E C 0.616 177.217 176.600 0.001 0.000 0.948 71 E CA 0.297 56.696 56.400 -0.002 0.000 0.802 71 E CB 1.902 31.600 29.700 -0.003 0.000 1.137 71 E HN 0.095 nan 8.360 nan 0.000 0.397 72 A N 3.252 126.073 122.820 0.002 0.000 1.870 72 A HA -0.349 3.971 4.320 0.000 0.000 0.219 72 A C 1.942 179.530 177.584 0.006 0.000 1.224 72 A CA 2.416 54.456 52.037 0.005 0.000 0.650 72 A CB -0.710 18.292 19.000 0.004 0.000 0.836 72 A HN 0.849 nan 8.150 nan 0.000 0.454 73 E N -0.544 119.658 120.200 0.004 0.000 2.086 73 E HA -0.215 4.135 4.350 0.000 0.000 0.200 73 E C 2.116 178.719 176.600 0.006 0.000 1.012 73 E CA 1.483 57.886 56.400 0.005 0.000 0.812 73 E CB -0.310 29.392 29.700 0.003 0.000 0.743 73 E HN 0.582 nan 8.360 nan 0.000 0.453 74 A N 0.322 123.144 122.820 0.004 0.000 1.969 74 A HA -0.134 4.186 4.320 0.000 0.000 0.218 74 A C 2.137 179.725 177.584 0.007 0.000 1.169 74 A CA 1.391 53.430 52.037 0.003 0.000 0.635 74 A CB -0.393 18.606 19.000 -0.002 0.000 0.810 74 A HN 0.301 nan 8.150 nan 0.000 0.445 75 M N -0.882 118.723 119.600 0.009 0.000 2.132 75 M HA -0.111 4.369 4.480 0.000 0.000 0.263 75 M C 2.076 178.388 176.300 0.019 0.000 1.065 75 M CA 1.274 56.582 55.300 0.014 0.000 1.122 75 M CB -0.409 32.199 32.600 0.014 0.000 1.365 75 M HN 0.239 nan 8.290 nan 0.000 0.411 76 V N 0.481 120.405 119.914 0.017 0.000 2.343 76 V HA -0.245 3.875 4.120 0.000 0.000 0.247 76 V C 2.646 178.753 176.094 0.021 0.000 1.051 76 V CA 2.019 64.330 62.300 0.019 0.000 1.036 76 V CB -1.199 30.634 31.823 0.015 0.000 0.654 76 V HN 0.511 nan 8.190 nan 0.000 0.451 77 A N -0.556 122.274 122.820 0.017 0.000 1.902 77 A HA -0.273 4.047 4.320 0.000 0.000 0.217 77 A C 2.290 179.888 177.584 0.025 0.000 1.181 77 A CA 2.024 54.072 52.037 0.018 0.000 0.623 77 A CB -0.489 18.519 19.000 0.013 0.000 0.818 77 A HN 0.610 nan 8.150 nan 0.000 0.443 78 E N -0.708 119.506 120.200 0.024 0.000 2.152 78 E HA -0.070 4.280 4.350 0.000 0.000 0.192 78 E C 2.032 178.661 176.600 0.048 0.000 0.983 78 E CA 0.773 57.193 56.400 0.033 0.000 0.818 78 E CB -0.323 29.390 29.700 0.022 0.000 0.758 78 E HN 0.539 nan 8.360 nan 0.000 0.467 79 G N 0.831 109.657 108.800 0.043 0.000 2.402 79 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 79 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 79 G C 1.592 176.521 174.900 0.049 0.000 1.162 79 G CA 0.540 45.669 45.100 0.049 0.000 0.777 79 G HN 0.155 nan 8.290 nan 0.000 0.539 80 R N -0.121 120.403 120.500 0.040 0.000 2.105 80 R HA 0.011 4.351 4.340 0.000 0.000 0.239 80 R C 2.790 179.115 176.300 0.042 0.000 1.135 80 R CA 1.135 57.256 56.100 0.036 0.000 0.967 80 R CB -0.251 30.066 30.300 0.028 0.000 0.861 80 R HN 0.255 nan 8.270 nan 0.000 0.442 81 R N 0.490 121.019 120.500 0.049 0.000 2.073 81 R HA -0.085 4.255 4.340 0.000 0.000 0.234 81 R C 2.375 178.720 176.300 0.075 0.000 1.134 81 R CA 1.327 57.463 56.100 0.060 0.000 0.952 81 R CB -0.384 29.957 30.300 0.069 0.000 0.850 81 R HN 0.201 nan 8.270 nan 0.000 0.433 82 L N -0.036 121.240 121.223 0.089 0.000 2.042 82 L HA -0.172 4.168 4.340 0.000 0.000 0.210 82 L C 2.622 179.531 176.870 0.065 0.000 1.076 82 L CA 1.337 56.234 54.840 0.096 0.000 0.749 82 L CB -0.584 41.541 42.059 0.110 0.000 0.893 82 L HN 0.272 nan 8.230 nan 0.000 0.432 83 A N -0.196 122.658 122.820 0.057 0.000 2.015 83 A HA -0.059 4.261 4.320 0.000 0.000 0.219 83 A C 2.402 180.007 177.584 0.034 0.000 1.163 83 A CA 1.480 53.545 52.037 0.047 0.000 0.646 83 A CB -0.490 18.536 19.000 0.042 0.000 0.806 83 A HN 0.410 nan 8.150 nan 0.000 0.448 84 A N -0.435 122.406 122.820 0.034 0.000 2.123 84 A HA 0.172 4.492 4.320 0.000 0.000 0.214 84 A C 1.912 179.511 177.584 0.025 0.000 1.152 84 A CA 0.749 52.800 52.037 0.022 0.000 0.728 84 A CB -0.471 18.544 19.000 0.025 0.000 0.814 84 A HN 0.479 nan 8.150 nan 0.000 0.464 85 I N -1.302 119.293 120.570 0.042 0.000 2.226 85 I HA -0.110 4.060 4.170 0.000 0.000 0.245 85 I C 1.082 177.257 176.117 0.097 0.000 1.100 85 I CA 1.178 62.508 61.300 0.049 0.000 1.374 85 I CB -0.023 37.991 38.000 0.022 0.000 1.057 85 I HN 0.467 nan 8.210 nan 0.000 0.413 86 H N -0.222 118.832 119.070 -0.026 0.000 3.121 86 H HA 0.116 4.672 4.556 0.000 0.000 0.337 86 H C -2.303 173.013 175.328 -0.019 0.000 1.198 86 H CA -1.016 55.014 56.048 -0.030 0.000 1.274 86 H CB 2.123 31.855 29.762 -0.050 0.000 1.954 86 H HN -0.266 nan 8.280 nan 0.000 0.531 87 P HA -0.103 nan 4.420 nan 0.000 0.223 87 P C 0.502 177.829 177.300 0.045 0.000 1.144 87 P CA 0.859 63.873 63.100 -0.145 0.000 0.783 87 P CB 0.490 32.053 31.700 -0.228 0.000 0.771 88 N N -0.486 118.396 118.700 0.303 0.000 2.467 88 N HA 0.042 4.782 4.740 0.000 0.000 0.184 88 N C 0.718 176.295 175.510 0.112 0.000 1.106 88 N CA 0.201 53.379 53.050 0.212 0.000 0.892 88 N CB -0.212 38.388 38.487 0.190 0.000 0.969 88 N HN 0.162 nan 8.380 nan 0.000 0.454 89 I N 1.646 122.289 120.570 0.121 0.000 2.533 89 I HA 0.027 4.197 4.170 0.000 0.000 0.284 89 I C 0.249 176.401 176.117 0.058 0.000 1.109 89 I CA -0.052 61.284 61.300 0.060 0.000 1.412 89 I CB 0.325 38.360 38.000 0.059 0.000 1.396 89 I HN -0.291 nan 8.210 nan 0.000 0.543 90 V N 7.612 127.549 119.914 0.039 0.000 2.459 90 V HA 0.321 4.441 4.120 0.000 0.000 0.295 90 V C 0.159 176.285 176.094 0.052 0.000 1.029 90 V CA -0.808 61.524 62.300 0.053 0.000 0.874 90 V CB 2.199 34.017 31.823 -0.008 0.000 0.985 90 V HN 0.399 nan 8.190 nan 0.000 0.438 91 V N 4.881 124.839 119.914 0.073 0.000 2.461 91 V HA 0.312 4.432 4.120 0.000 0.000 0.275 91 V C 0.226 176.363 176.094 0.071 0.000 1.047 91 V CA -0.510 61.832 62.300 0.070 0.000 0.955 91 V CB 1.228 33.092 31.823 0.068 0.000 0.988 91 V HN 0.815 nan 8.190 nan 0.000 0.471 92 K N 5.256 125.695 120.400 0.066 0.000 2.211 92 K HA 0.685 5.005 4.320 0.000 0.000 0.275 92 K C -1.229 175.408 176.600 0.062 0.000 1.024 92 K CA -0.435 55.891 56.287 0.066 0.000 0.887 92 K CB 0.821 33.361 32.500 0.067 0.000 1.084 92 K HN 0.594 nan 8.250 nan 0.000 0.463 93 L N 6.107 127.365 121.223 0.058 0.000 2.370 93 L HA 0.563 4.903 4.340 0.000 0.000 0.266 93 L C -2.207 174.684 176.870 0.036 0.000 1.002 93 L CA -2.450 52.416 54.840 0.044 0.000 0.818 93 L CB 2.197 44.279 42.059 0.039 0.000 1.325 93 L HN 0.625 nan 8.230 nan 0.000 0.418 94 P HA 0.071 nan 4.420 nan 0.000 0.275 94 P C -0.586 176.716 177.300 0.005 0.000 1.228 94 P CA -0.273 62.834 63.100 0.011 0.000 0.786 94 P CB 0.784 32.489 31.700 0.009 0.000 0.927 95 T N 2.558 117.107 114.554 -0.007 0.000 3.455 95 T HA 0.292 4.642 4.350 0.000 0.000 0.286 95 T C 0.657 175.356 174.700 -0.001 0.000 1.157 95 T CA 0.051 62.148 62.100 -0.005 0.000 1.090 95 T CB -0.921 67.936 68.868 -0.018 0.000 1.112 95 T HN 0.556 nan 8.240 nan 0.000 0.779 96 T N -0.976 113.578 114.554 0.000 0.000 2.831 96 T HA 0.456 4.806 4.350 0.000 0.000 0.287 96 T C 1.026 175.725 174.700 -0.001 0.000 1.070 96 T CA -1.009 61.089 62.100 -0.002 0.000 1.010 96 T CB 1.657 70.523 68.868 -0.004 0.000 1.264 96 T HN 0.192 nan 8.240 nan 0.000 0.532 97 E N 0.225 120.423 120.200 -0.003 0.000 2.085 97 E HA -0.160 4.190 4.350 0.000 0.000 0.194 97 E C 1.975 178.574 176.600 -0.000 0.000 0.994 97 E CA 1.272 57.670 56.400 -0.003 0.000 0.801 97 E CB 0.026 29.723 29.700 -0.005 0.000 0.743 97 E HN 0.563 nan 8.360 nan 0.000 0.453 98 E N -0.019 120.180 120.200 -0.000 0.000 2.072 98 E HA -0.112 4.238 4.350 0.000 0.000 0.191 98 E C 2.249 178.852 176.600 0.005 0.000 0.985 98 E CA 1.055 57.456 56.400 0.002 0.000 0.801 98 E CB -0.509 29.191 29.700 0.000 0.000 0.750 98 E HN 0.345 nan 8.360 nan 0.000 0.452 99 G N 1.166 109.970 108.800 0.006 0.000 2.432 99 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 99 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 99 G C 1.595 176.501 174.900 0.012 0.000 1.135 99 G CA 0.406 45.513 45.100 0.011 0.000 0.767 99 G HN 0.137 nan 8.290 nan 0.000 0.550 100 L N 0.486 121.713 121.223 0.008 0.000 2.056 100 L HA 0.085 4.425 4.340 0.000 0.000 0.207 100 L C 2.803 179.678 176.870 0.008 0.000 1.078 100 L CA 1.633 56.477 54.840 0.007 0.000 0.749 100 L CB -0.511 41.550 42.059 0.003 0.000 0.901 100 L HN 0.176 nan 8.230 nan 0.000 0.433 101 K N -1.039 119.365 120.400 0.006 0.000 2.057 101 K HA -0.113 4.207 4.320 0.000 0.000 0.207 101 K C 2.061 178.666 176.600 0.009 0.000 1.049 101 K CA 1.370 57.661 56.287 0.006 0.000 0.931 101 K CB -0.371 32.132 32.500 0.005 0.000 0.714 101 K HN 0.339 nan 8.250 nan 0.000 0.440 102 A N 1.022 123.849 122.820 0.011 0.000 1.930 102 A HA -0.190 4.130 4.320 0.000 0.000 0.217 102 A C 2.378 179.974 177.584 0.019 0.000 1.175 102 A CA 1.477 53.523 52.037 0.015 0.000 0.627 102 A CB -1.066 17.944 19.000 0.017 0.000 0.815 102 A HN 0.537 nan 8.150 nan 0.000 0.443 103 C N -0.656 118.656 119.300 0.020 0.000 2.429 103 C HA -0.070 4.390 4.460 0.000 0.000 0.277 103 C C 2.644 177.645 174.990 0.019 0.000 1.262 103 C CA 1.620 60.651 59.018 0.023 0.000 1.733 103 C CB -0.844 26.910 27.740 0.023 0.000 2.010 103 C HN 0.516 nan 8.230 nan 0.000 0.483 104 K N 0.737 121.145 120.400 0.013 0.000 2.032 104 K HA -0.128 4.192 4.320 0.000 0.000 0.209 104 K C 2.247 178.853 176.600 0.011 0.000 1.048 104 K CA 1.702 57.995 56.287 0.010 0.000 0.927 104 K CB -0.457 32.047 32.500 0.007 0.000 0.712 104 K HN 0.603 nan 8.250 nan 0.000 0.441 105 R N -0.053 120.455 120.500 0.012 0.000 2.073 105 R HA 0.042 4.382 4.340 0.000 0.000 0.229 105 R C 2.529 178.838 176.300 0.016 0.000 1.120 105 R CA 0.956 57.063 56.100 0.012 0.000 0.967 105 R CB -0.261 30.046 30.300 0.012 0.000 0.862 105 R HN 0.111 nan 8.270 nan 0.000 0.436 106 L N 0.612 121.847 121.223 0.020 0.000 2.093 106 L HA -0.128 4.212 4.340 0.000 0.000 0.208 106 L C 2.560 179.445 176.870 0.025 0.000 1.085 106 L CA 1.383 56.238 54.840 0.025 0.000 0.755 106 L CB -0.515 41.563 42.059 0.033 0.000 0.904 106 L HN 0.296 nan 8.230 nan 0.000 0.435 107 S N 0.132 115.846 115.700 0.023 0.000 2.406 107 S HA -0.087 4.383 4.470 0.000 0.000 0.228 107 S C 2.143 176.751 174.600 0.014 0.000 1.020 107 S CA 0.678 58.890 58.200 0.020 0.000 0.965 107 S CB -0.356 62.854 63.200 0.016 0.000 0.798 107 S HN 0.315 nan 8.310 nan 0.000 0.488 108 A N 1.570 124.396 122.820 0.011 0.000 2.067 108 A HA 0.029 4.349 4.320 0.000 0.000 0.219 108 A C 1.869 179.459 177.584 0.009 0.000 1.158 108 A CA 1.174 53.216 52.037 0.008 0.000 0.661 108 A CB -0.479 18.525 19.000 0.007 0.000 0.801 108 A HN 0.663 nan 8.150 nan 0.000 0.452 109 E N -1.314 118.893 120.200 0.012 0.000 2.403 109 E HA 0.309 4.659 4.350 0.000 0.000 0.188 109 E C 0.997 177.605 176.600 0.014 0.000 1.056 109 E CA 0.199 56.606 56.400 0.012 0.000 0.892 109 E CB -0.120 29.588 29.700 0.014 0.000 1.049 109 E HN 0.674 nan 8.360 nan 0.000 0.465 110 G N 1.493 110.302 108.800 0.015 0.000 2.148 110 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 110 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 110 G C 0.250 175.165 174.900 0.025 0.000 0.981 110 G CA -0.018 45.092 45.100 0.016 0.000 0.670 110 G HN 0.285 nan 8.290 nan 0.000 0.528 111 I N 0.947 121.535 120.570 0.031 0.000 2.395 111 I HA 0.233 4.403 4.170 0.000 0.000 0.289 111 I C 0.789 176.941 176.117 0.059 0.000 1.023 111 I CA -0.496 60.830 61.300 0.044 0.000 1.350 111 I CB 1.030 39.055 38.000 0.042 0.000 1.409 111 I HN -0.064 nan 8.210 nan 0.000 0.507 112 K N 5.385 125.835 120.400 0.084 0.000 2.339 112 K HA 0.379 4.699 4.320 0.000 0.000 0.286 112 K C -0.839 175.849 176.600 0.147 0.000 1.050 112 K CA -0.304 56.059 56.287 0.128 0.000 0.956 112 K CB 1.316 33.934 32.500 0.198 0.000 0.990 112 K HN 0.322 nan 8.250 nan 0.000 0.475 113 V N 3.225 123.229 119.914 0.151 0.000 2.495 113 V HA 0.181 4.301 4.120 0.000 0.000 0.298 113 V C -0.154 176.067 176.094 0.211 0.000 1.031 113 V CA -0.951 61.435 62.300 0.142 0.000 0.871 113 V CB 1.575 33.450 31.823 0.086 0.000 0.988 113 V HN 0.791 nan 8.190 nan 0.000 0.432 114 N N 4.841 123.646 118.700 0.176 0.000 2.501 114 N HA 0.349 5.089 4.740 0.000 0.000 0.245 114 N C -0.640 174.936 175.510 0.110 0.000 0.974 114 N CA -0.813 52.343 53.050 0.176 0.000 0.941 114 N CB 0.628 39.157 38.487 0.071 0.000 1.122 114 N HN 0.485 nan 8.380 nan 0.000 0.507 115 M N 2.476 122.136 119.600 0.099 0.000 2.105 115 M HA 0.146 4.627 4.480 0.000 0.000 0.350 115 M C 0.621 176.954 176.300 0.055 0.000 1.308 115 M CA 0.058 55.394 55.300 0.059 0.000 1.108 115 M CB 0.302 32.924 32.600 0.037 0.000 1.622 115 M HN 0.467 nan 8.290 nan 0.000 0.468 116 T N 2.331 116.917 114.554 0.052 0.000 2.870 116 T HA 0.587 4.937 4.350 0.000 0.000 0.277 116 T C 0.198 174.840 174.700 -0.097 0.000 1.000 116 T CA -0.425 61.721 62.100 0.078 0.000 0.982 116 T CB 0.601 69.580 68.868 0.185 0.000 1.249 116 T HN 0.559 nan 8.240 nan 0.000 0.589 117 L N 0.643 121.633 121.223 -0.387 0.000 3.597 117 L HA -0.103 4.237 4.340 0.000 0.000 0.440 117 L C -0.393 176.087 176.870 -0.651 0.000 1.277 117 L CA 0.648 55.029 54.840 -0.765 0.000 0.852 117 L CB -1.901 40.026 42.059 -0.220 0.000 1.708 117 L HN 0.515 nan 8.230 nan 0.000 0.885 118 I N -0.394 119.702 120.570 -0.791 0.000 2.321 118 I HA 0.185 4.355 4.170 0.000 0.000 0.291 118 I C 0.820 176.463 176.117 -0.790 0.000 0.998 118 I CA -0.131 60.867 61.300 -0.503 0.000 1.227 118 I CB 0.595 38.465 38.000 -0.216 0.000 1.368 118 I HN 0.069 nan 8.210 nan 0.000 0.466 119 F N 3.551 123.440 119.950 -0.102 0.000 2.729 119 F HA 0.198 4.725 4.527 0.000 0.000 0.315 119 F C 0.776 176.535 175.800 -0.070 0.000 1.102 119 F CA -0.317 57.633 58.000 -0.083 0.000 1.204 119 F CB 0.370 39.295 39.000 -0.124 0.000 1.052 119 F HN 0.412 nan 8.300 nan 0.000 0.551 120 S N -0.914 114.814 115.700 0.048 0.000 2.579 120 S HA 0.741 5.211 4.470 0.000 0.000 0.272 120 S C 0.515 175.118 174.600 0.004 0.000 1.141 120 S CA -0.283 57.931 58.200 0.023 0.000 0.843 120 S CB 1.563 64.770 63.200 0.011 0.000 1.122 120 S HN -0.004 nan 8.310 nan 0.000 0.468 121 A N 1.645 124.470 122.820 0.007 0.000 1.969 121 A HA -0.017 4.303 4.320 0.000 0.000 0.218 121 A C 1.818 179.402 177.584 -0.000 0.000 1.169 121 A CA 1.419 53.459 52.037 0.004 0.000 0.635 121 A CB -1.046 17.960 19.000 0.011 0.000 0.810 121 A HN 0.784 nan 8.150 nan 0.000 0.445 122 N N -0.004 118.696 118.700 0.000 0.000 2.188 122 N HA -0.142 4.598 4.740 0.000 0.000 0.184 122 N C 1.852 177.360 175.510 -0.004 0.000 1.018 122 N CA 1.413 54.462 53.050 -0.002 0.000 0.858 122 N CB -0.394 38.092 38.487 -0.003 0.000 0.989 122 N HN 0.662 nan 8.380 nan 0.000 0.426 123 Q N 0.204 120.001 119.800 -0.004 0.000 2.079 123 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 123 Q C 2.023 178.015 176.000 -0.012 0.000 0.974 123 Q CA 1.366 57.165 55.803 -0.007 0.000 0.840 123 Q CB -0.097 28.638 28.738 -0.006 0.000 0.898 123 Q HN 0.377 nan 8.270 nan 0.000 0.430 124 A N 0.790 123.600 122.820 -0.015 0.000 1.933 124 A HA -0.168 4.152 4.320 0.000 0.000 0.218 124 A C 2.013 179.592 177.584 -0.010 0.000 1.175 124 A CA 1.035 53.063 52.037 -0.014 0.000 0.628 124 A CB -0.523 18.467 19.000 -0.016 0.000 0.814 124 A HN 0.348 nan 8.150 nan 0.000 0.444 125 L N -0.289 120.930 121.223 -0.008 0.000 2.017 125 L HA -0.080 4.260 4.340 0.000 0.000 0.208 125 L C 2.256 179.122 176.870 -0.006 0.000 1.073 125 L CA 1.667 56.504 54.840 -0.007 0.000 0.745 125 L CB -0.574 41.482 42.059 -0.004 0.000 0.894 125 L HN 0.385 nan 8.230 nan 0.000 0.432 126 L N -0.597 120.623 121.223 -0.005 0.000 2.046 126 L HA -0.200 4.140 4.340 0.000 0.000 0.208 126 L C 2.684 179.553 176.870 -0.003 0.000 1.077 126 L CA 1.299 56.137 54.840 -0.004 0.000 0.747 126 L CB -0.900 41.157 42.059 -0.003 0.000 0.896 126 L HN 0.396 nan 8.230 nan 0.000 0.432 127 A N -0.055 122.763 122.820 -0.003 0.000 1.883 127 A HA -0.231 4.089 4.320 0.000 0.000 0.217 127 A C 2.521 180.105 177.584 -0.001 0.000 1.186 127 A CA 1.944 53.982 52.037 0.001 0.000 0.624 127 A CB -0.864 18.138 19.000 0.004 0.000 0.822 127 A HN 0.420 nan 8.150 nan 0.000 0.444 128 A N -0.966 121.850 122.820 -0.007 0.000 1.902 128 A HA -0.169 4.151 4.320 0.000 0.000 0.217 128 A C 2.179 179.756 177.584 -0.012 0.000 1.181 128 A CA 1.735 53.764 52.037 -0.014 0.000 0.623 128 A CB -0.461 18.529 19.000 -0.018 0.000 0.818 128 A HN 0.320 nan 8.150 nan 0.000 0.443 129 R N -0.273 120.221 120.500 -0.009 0.000 2.152 129 R HA 0.015 4.355 4.340 0.000 0.000 0.232 129 R C 2.037 178.334 176.300 -0.005 0.000 1.117 129 R CA 1.199 57.294 56.100 -0.007 0.000 0.981 129 R CB -1.162 29.135 30.300 -0.005 0.000 0.870 129 R HN 0.518 nan 8.270 nan 0.000 0.451 130 A N -1.094 121.725 122.820 -0.002 0.000 2.208 130 A HA 0.271 4.591 4.320 0.000 0.000 0.209 130 A C 1.215 178.800 177.584 0.002 0.000 1.161 130 A CA 1.007 53.045 52.037 0.001 0.000 0.782 130 A CB 0.054 19.057 19.000 0.004 0.000 0.816 130 A HN 0.372 nan 8.150 nan 0.000 0.477 131 G N -2.216 106.582 108.800 -0.003 0.000 2.154 131 G HA2 0.185 4.145 3.960 0.000 0.000 0.186 131 G HA3 0.185 4.145 3.960 0.000 0.000 0.186 131 G C 0.365 175.263 174.900 -0.003 0.000 1.000 131 G CA 0.059 45.156 45.100 -0.004 0.000 0.664 131 G HN 1.466 nan 8.290 nan 0.000 0.513 132 A N 0.206 123.026 122.820 0.000 0.000 2.483 132 A HA 0.693 5.013 4.320 0.000 0.000 0.238 132 A C 1.485 179.051 177.584 -0.031 0.000 1.070 132 A CA 1.332 53.376 52.037 0.011 0.000 0.770 132 A CB 0.512 19.525 19.000 0.023 0.000 1.008 132 A HN 0.876 nan 8.150 nan 0.000 0.497 133 S N -0.064 115.616 115.700 -0.034 0.000 2.456 133 S HA 0.209 4.679 4.470 0.000 0.000 0.224 133 S C -0.384 173.922 174.600 -0.490 0.000 1.035 133 S CA 0.796 58.853 58.200 -0.239 0.000 0.940 133 S CB -0.137 62.944 63.200 -0.198 0.000 0.799 133 S HN 0.659 nan 8.310 nan 0.000 0.508 134 Y N -0.533 119.770 120.300 0.004 0.000 2.576 134 Y HA 0.685 5.235 4.550 0.000 0.000 0.346 134 Y C -0.455 175.439 175.900 -0.010 0.000 1.018 134 Y CA -1.074 57.021 58.100 -0.009 0.000 1.050 134 Y CB 1.328 39.783 38.460 -0.008 0.000 1.280 134 Y HN -0.281 nan 8.280 nan 0.000 0.474 135 V N 1.229 121.224 119.914 0.136 0.000 2.709 135 V HA 0.494 4.614 4.120 0.000 0.000 0.308 135 V C -0.999 175.127 176.094 0.053 0.000 1.062 135 V CA -0.778 61.561 62.300 0.066 0.000 0.901 135 V CB 2.228 34.063 31.823 0.021 0.000 1.003 135 V HN 0.803 nan 8.190 nan 0.000 0.425 136 S N 6.535 122.265 115.700 0.051 0.000 2.406 136 S HA 0.406 4.876 4.470 0.000 0.000 0.224 136 S C -2.657 172.007 174.600 0.106 0.000 1.426 136 S CA -0.946 57.285 58.200 0.053 0.000 1.179 136 S CB 1.154 64.401 63.200 0.079 0.000 1.042 136 S HN 0.626 nan 8.310 nan 0.000 0.479 137 P HA 0.291 nan 4.420 nan 0.000 0.274 137 P C -1.027 176.346 177.300 0.121 0.000 1.231 137 P CA -0.438 62.656 63.100 -0.010 0.000 0.790 137 P CB 0.473 32.140 31.700 -0.054 0.000 0.951 138 F N 1.933 121.646 119.950 -0.396 0.000 2.361 138 F HA 0.160 4.687 4.527 0.000 0.000 0.364 138 F C 1.305 177.030 175.800 -0.125 0.000 1.120 138 F CA -0.563 57.291 58.000 -0.242 0.000 1.102 138 F CB 0.324 39.199 39.000 -0.209 0.000 1.183 138 F HN 0.054 nan 8.300 nan 0.000 0.476 139 L N 2.884 124.059 121.223 -0.079 0.000 2.007 139 L HA 0.027 4.367 4.340 0.000 0.000 0.205 139 L C 2.552 179.397 176.870 -0.041 0.000 1.073 139 L CA 1.935 56.687 54.840 -0.146 0.000 0.744 139 L CB -1.359 40.394 42.059 -0.512 0.000 0.898 139 L HN 0.734 nan 8.230 nan 0.000 0.435 140 G N -0.665 108.084 108.800 -0.084 0.000 2.440 140 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 140 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 140 G C 1.789 176.807 174.900 0.197 0.000 1.154 140 G CA 0.605 45.782 45.100 0.129 0.000 0.767 140 G HN 0.288 nan 8.290 nan 0.000 0.552 141 R N -0.227 120.425 120.500 0.253 0.000 2.120 141 R HA -0.018 4.322 4.340 0.000 0.000 0.234 141 R C 2.574 179.026 176.300 0.253 0.000 1.123 141 R CA 1.062 57.339 56.100 0.295 0.000 0.975 141 R CB -0.451 30.140 30.300 0.486 0.000 0.866 141 R HN 0.343 nan 8.270 nan 0.000 0.446 142 V N 1.323 121.409 119.914 0.287 0.000 2.379 142 V HA -0.185 3.935 4.120 0.000 0.000 0.245 142 V C 1.539 177.784 176.094 0.252 0.000 1.044 142 V CA 1.734 64.188 62.300 0.256 0.000 1.036 142 V CB -0.368 31.614 31.823 0.266 0.000 0.664 142 V HN 0.193 nan 8.190 nan 0.000 0.453 143 D N 0.168 120.711 120.400 0.238 0.000 2.149 143 D HA -0.169 4.471 4.640 0.000 0.000 0.198 143 D C 1.886 178.302 176.300 0.193 0.000 0.990 143 D CA 1.250 55.388 54.000 0.229 0.000 0.839 143 D CB -0.346 40.609 40.800 0.259 0.000 0.948 143 D HN 0.371 nan 8.370 nan 0.000 0.460 144 D N 0.313 120.820 120.400 0.178 0.000 2.190 144 D HA -0.120 4.520 4.640 0.000 0.000 0.200 144 D C 1.720 178.098 176.300 0.130 0.000 0.992 144 D CA 0.589 54.673 54.000 0.139 0.000 0.854 144 D CB -0.142 40.733 40.800 0.125 0.000 0.936 144 D HN 0.465 nan 8.370 nan 0.000 0.462 145 I N -3.204 117.462 120.570 0.160 0.000 3.874 145 I HA 0.261 4.431 4.170 0.000 0.000 0.331 145 I C -0.146 176.154 176.117 0.306 0.000 1.489 145 I CA -0.275 61.132 61.300 0.179 0.000 1.187 145 I CB 0.183 38.254 38.000 0.118 0.000 1.150 145 I HN -0.305 nan 8.210 nan 0.000 0.412 146 S N -0.528 115.309 115.700 0.229 0.000 3.490 146 S HA -0.173 4.297 4.470 0.000 0.000 0.301 146 S C -0.296 174.367 174.600 0.106 0.000 1.233 146 S CA 1.001 59.293 58.200 0.154 0.000 0.914 146 S CB -1.731 61.516 63.200 0.079 0.000 1.047 146 S HN 0.805 nan 8.310 nan 0.000 0.602 147 W N 1.043 122.378 121.300 0.058 0.000 2.655 147 W HA 0.577 5.237 4.660 -0.000 0.000 0.358 147 W C 0.017 176.583 176.519 0.077 0.000 1.100 147 W CA -0.716 56.665 57.345 0.060 0.000 1.195 147 W CB 0.402 29.897 29.460 0.058 0.000 1.403 147 W HN -0.046 nan 8.180 nan 0.000 0.589 148 D N 0.838 121.397 120.400 0.264 0.000 2.374 148 D HA 0.132 4.772 4.640 0.000 0.000 0.240 148 D C 1.303 177.732 176.300 0.214 0.000 1.229 148 D CA 0.344 54.461 54.000 0.194 0.000 0.895 148 D CB 1.188 42.062 40.800 0.123 0.000 1.046 148 D HN 0.592 nan 8.370 nan 0.000 0.498 149 G N 3.005 111.929 108.800 0.207 0.000 2.422 149 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 149 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 149 G C 1.410 176.373 174.900 0.105 0.000 1.146 149 G CA 0.733 45.926 45.100 0.156 0.000 0.769 149 G HN 0.572 nan 8.290 nan 0.000 0.547 150 G N 0.281 109.156 108.800 0.126 0.000 2.432 150 G HA2 -0.105 3.855 3.960 0.000 0.000 0.219 150 G HA3 -0.105 3.855 3.960 0.000 0.000 0.219 150 G C 1.620 176.569 174.900 0.081 0.000 1.135 150 G CA 1.142 46.299 45.100 0.096 0.000 0.767 150 G HN 0.443 nan 8.290 nan 0.000 0.550 151 E N -0.241 120.020 120.200 0.102 0.000 2.216 151 E HA 0.011 4.361 4.350 0.000 0.000 0.192 151 E C 2.278 178.934 176.600 0.093 0.000 0.988 151 E CA 0.136 56.593 56.400 0.096 0.000 0.834 151 E CB -0.204 29.566 29.700 0.116 0.000 0.772 151 E HN 0.347 nan 8.360 nan 0.000 0.479 152 L N -0.060 121.225 121.223 0.102 0.000 2.027 152 L HA -0.060 4.280 4.340 0.000 0.000 0.206 152 L C 2.045 178.939 176.870 0.041 0.000 1.074 152 L CA 1.450 56.337 54.840 0.077 0.000 0.745 152 L CB -0.800 41.310 42.059 0.086 0.000 0.898 152 L HN 0.268 nan 8.230 nan 0.000 0.433 153 L N 0.085 121.326 121.223 0.029 0.000 2.012 153 L HA -0.219 4.121 4.340 0.000 0.000 0.210 153 L C 2.775 179.654 176.870 0.014 0.000 1.073 153 L CA 2.065 56.910 54.840 0.007 0.000 0.748 153 L CB -0.869 41.187 42.059 -0.006 0.000 0.891 153 L HN 0.417 nan 8.230 nan 0.000 0.431 154 R N -0.475 120.042 120.500 0.028 0.000 2.080 154 R HA -0.254 4.086 4.340 0.000 0.000 0.236 154 R C 2.352 178.667 176.300 0.025 0.000 1.137 154 R CA 2.137 58.253 56.100 0.027 0.000 0.943 154 R CB -0.382 29.940 30.300 0.037 0.000 0.846 154 R HN 0.578 nan 8.270 nan 0.000 0.431 155 E N 0.094 120.314 120.200 0.032 0.000 2.077 155 E HA -0.185 4.165 4.350 0.000 0.000 0.193 155 E C 2.044 178.655 176.600 0.017 0.000 0.989 155 E CA 1.469 57.886 56.400 0.029 0.000 0.800 155 E CB -0.043 29.680 29.700 0.040 0.000 0.746 155 E HN 0.420 nan 8.360 nan 0.000 0.452 156 I N -0.053 120.524 120.570 0.013 0.000 2.202 156 I HA -0.245 3.925 4.170 0.000 0.000 0.242 156 I C 2.284 178.400 176.117 -0.001 0.000 1.091 156 I CA 0.680 61.982 61.300 0.002 0.000 1.368 156 I CB -0.163 37.834 38.000 -0.005 0.000 1.058 156 I HN 0.066 nan 8.210 nan 0.000 0.410 157 V N 0.804 120.717 119.914 -0.000 0.000 2.343 157 V HA -0.265 3.855 4.120 0.000 0.000 0.247 157 V C 2.331 178.425 176.094 0.000 0.000 1.051 157 V CA 1.864 64.163 62.300 -0.003 0.000 1.036 157 V CB -0.679 31.143 31.823 -0.002 0.000 0.654 157 V HN 0.432 nan 8.190 nan 0.000 0.451 158 E N -0.407 119.797 120.200 0.005 0.000 2.110 158 E HA -0.263 4.087 4.350 0.000 0.000 0.193 158 E C 2.157 178.760 176.600 0.004 0.000 0.988 158 E CA 1.626 58.030 56.400 0.006 0.000 0.804 158 E CB -0.208 29.498 29.700 0.011 0.000 0.745 158 E HN 0.600 nan 8.360 nan 0.000 0.458 159 M N 0.759 120.361 119.600 0.004 0.000 2.132 159 M HA -0.156 4.324 4.480 0.000 0.000 0.263 159 M C 2.121 178.419 176.300 -0.003 0.000 1.065 159 M CA 1.513 56.814 55.300 0.002 0.000 1.122 159 M CB -0.021 32.580 32.600 0.003 0.000 1.365 159 M HN 0.064 nan 8.290 nan 0.000 0.411 160 I N 0.350 120.916 120.570 -0.005 0.000 2.208 160 I HA -0.345 3.825 4.170 0.000 0.000 0.245 160 I C 2.445 178.556 176.117 -0.010 0.000 1.097 160 I CA 1.578 62.871 61.300 -0.011 0.000 1.363 160 I CB -0.472 37.520 38.000 -0.015 0.000 1.051 160 I HN 0.478 nan 8.210 nan 0.000 0.413 161 Q N -0.026 119.770 119.800 -0.007 0.000 2.016 161 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 161 Q C 2.397 178.394 176.000 -0.004 0.000 0.978 161 Q CA 1.456 57.255 55.803 -0.006 0.000 0.833 161 Q CB -0.162 28.574 28.738 -0.003 0.000 0.895 161 Q HN 0.340 nan 8.270 nan 0.000 0.427 162 V N 1.216 121.129 119.914 -0.002 0.000 2.568 162 V HA -0.228 3.892 4.120 0.000 0.000 0.253 162 V C 1.908 178.001 176.094 -0.002 0.000 1.072 162 V CA 1.501 63.801 62.300 -0.001 0.000 1.084 162 V CB -0.337 31.487 31.823 0.002 0.000 0.676 162 V HN 0.367 nan 8.190 nan 0.000 0.469 163 Q N -1.407 118.390 119.800 -0.004 0.000 2.356 163 Q HA 0.056 4.396 4.340 0.000 0.000 0.205 163 Q C 0.802 176.797 176.000 -0.008 0.000 0.901 163 Q CA 0.144 55.944 55.803 -0.005 0.000 0.938 163 Q CB 0.091 28.826 28.738 -0.006 0.000 1.081 163 Q HN 0.634 nan 8.270 nan 0.000 0.517 164 D N 0.438 120.833 120.400 -0.009 0.000 2.772 164 D HA -0.180 4.460 4.640 0.000 0.000 0.233 164 D C -0.782 175.509 176.300 -0.016 0.000 1.143 164 D CA 0.328 54.322 54.000 -0.012 0.000 0.700 164 D CB -1.008 39.786 40.800 -0.009 0.000 1.076 164 D HN 0.253 nan 8.370 nan 0.000 0.430 165 L N 0.065 121.277 121.223 -0.019 0.000 2.397 165 L HA 0.187 4.527 4.340 0.000 0.000 0.271 165 L C -0.691 176.158 176.870 -0.034 0.000 1.148 165 L CA -1.397 53.428 54.840 -0.025 0.000 0.825 165 L CB 0.420 42.465 42.059 -0.024 0.000 1.117 165 L HN -0.121 nan 8.230 nan 0.000 0.456 166 P HA -0.070 nan 4.420 nan 0.000 0.222 166 P C 0.462 177.710 177.300 -0.086 0.000 1.153 166 P CA 0.286 63.352 63.100 -0.057 0.000 0.798 166 P CB 0.202 31.869 31.700 -0.055 0.000 0.796 167 V N 1.112 120.974 119.914 -0.087 0.000 2.814 167 V HA -0.090 4.030 4.120 0.000 0.000 0.307 167 V C 0.411 176.432 176.094 -0.122 0.000 1.089 167 V CA 0.393 62.620 62.300 -0.121 0.000 1.212 167 V CB -0.105 31.671 31.823 -0.078 0.000 0.912 167 V HN 0.046 nan 8.190 nan 0.000 0.497 168 K N 4.751 125.037 120.400 -0.190 0.000 2.110 168 K HA 0.609 4.929 4.320 0.000 0.000 0.263 168 K C -0.973 175.616 176.600 -0.017 0.000 0.975 168 K CA -0.709 55.511 56.287 -0.112 0.000 0.895 168 K CB 1.970 34.377 32.500 -0.155 0.000 1.060 168 K HN 0.552 nan 8.250 nan 0.000 0.448 169 V N 3.878 123.791 119.914 -0.000 0.000 2.472 169 V HA 0.377 4.497 4.120 0.000 0.000 0.290 169 V C -0.085 176.002 176.094 -0.011 0.000 1.037 169 V CA -0.717 61.585 62.300 0.003 0.000 0.908 169 V CB 1.238 33.050 31.823 -0.018 0.000 0.985 169 V HN 0.606 nan 8.190 nan 0.000 0.454 170 I N 3.833 124.387 120.570 -0.028 0.000 2.382 170 I HA 0.516 4.686 4.170 0.000 0.000 0.285 170 I C 0.467 176.508 176.117 -0.126 0.000 1.007 170 I CA -0.573 60.659 61.300 -0.112 0.000 1.142 170 I CB 1.671 39.581 38.000 -0.150 0.000 1.289 170 I HN 0.685 nan 8.210 nan 0.000 0.453 171 A N 5.785 128.519 122.820 -0.144 0.000 2.395 171 A HA 0.712 5.032 4.320 0.000 0.000 0.286 171 A C 0.274 177.726 177.584 -0.221 0.000 1.193 171 A CA -0.062 51.880 52.037 -0.159 0.000 0.852 171 A CB 0.093 19.009 19.000 -0.140 0.000 1.118 171 A HN 0.800 nan 8.150 nan 0.000 0.524 172 A N 2.063 124.712 122.820 -0.284 0.000 2.312 172 A HA 0.797 5.117 4.320 0.000 0.000 0.310 172 A C 0.839 178.129 177.584 -0.491 0.000 1.139 172 A CA 0.067 51.842 52.037 -0.438 0.000 0.886 172 A CB 0.557 19.151 19.000 -0.677 0.000 1.350 172 A HN 2.176 nan 8.150 nan 0.000 0.479 173 S N -0.821 114.552 115.700 -0.546 0.000 3.711 173 S HA -0.106 4.364 4.470 0.000 0.000 0.374 173 S C -0.073 174.370 174.600 -0.263 0.000 0.969 173 S CA 0.218 58.203 58.200 -0.359 0.000 1.198 173 S CB -1.683 61.356 63.200 -0.269 0.000 0.903 173 S HN 0.608 nan 8.310 nan 0.000 0.493 174 I N 2.705 123.149 120.570 -0.210 0.000 2.416 174 I HA 0.307 4.477 4.170 0.000 0.000 0.288 174 I C 1.553 177.686 176.117 0.027 0.000 1.051 174 I CA 0.063 61.285 61.300 -0.130 0.000 1.375 174 I CB 1.041 38.975 38.000 -0.111 0.000 1.407 174 I HN 0.388 nan 8.210 nan 0.000 0.516 175 R N 4.207 124.837 120.500 0.216 0.000 2.257 175 R HA 0.148 4.488 4.340 0.000 0.000 0.195 175 R C -0.020 176.314 176.300 0.057 0.000 0.921 175 R CA 0.377 56.551 56.100 0.124 0.000 1.069 175 R CB 0.182 30.611 30.300 0.215 0.000 1.115 175 R HN 0.828 nan 8.270 nan 0.000 0.571 176 H N -3.529 115.557 119.070 0.027 0.000 2.977 176 H HA 0.413 4.969 4.556 0.000 0.000 0.350 176 H C -2.487 172.814 175.328 -0.043 0.000 1.238 176 H CA -2.012 54.001 56.048 -0.059 0.000 1.124 176 H CB 0.851 30.525 29.762 -0.147 0.000 1.866 176 H HN -0.356 nan 8.280 nan 0.000 0.550 177 P HA -0.171 nan 4.420 nan 0.000 0.216 177 P C 1.237 178.594 177.300 0.095 0.000 1.150 177 P CA 1.238 64.381 63.100 0.071 0.000 0.843 177 P CB 0.235 31.973 31.700 0.064 0.000 0.787 178 R N -1.685 118.957 120.500 0.237 0.000 2.235 178 R HA -0.053 4.287 4.340 0.000 0.000 0.213 178 R C 2.100 178.485 176.300 0.141 0.000 1.059 178 R CA 0.988 57.197 56.100 0.182 0.000 0.997 178 R CB -1.334 29.070 30.300 0.172 0.000 0.884 178 R HN 0.519 nan 8.270 nan 0.000 0.462 179 H N -0.441 118.578 119.070 -0.084 0.000 2.389 179 H HA -0.049 4.507 4.556 0.000 0.000 0.299 179 H C 1.991 177.255 175.328 -0.108 0.000 1.081 179 H CA 1.135 57.069 56.048 -0.191 0.000 1.345 179 H CB 0.468 29.982 29.762 -0.413 0.000 1.393 179 H HN -0.114 nan 8.280 nan 0.000 0.520 180 V N 0.090 120.021 119.914 0.029 0.000 2.270 180 V HA -0.252 3.868 4.120 0.000 0.000 0.245 180 V C 2.317 178.407 176.094 -0.007 0.000 1.043 180 V CA 2.203 64.487 62.300 -0.027 0.000 1.014 180 V CB -0.673 31.108 31.823 -0.070 0.000 0.645 180 V HN 0.511 nan 8.190 nan 0.000 0.447 181 T N -0.428 114.136 114.554 0.017 0.000 2.684 181 T HA -0.272 4.078 4.350 0.000 0.000 0.267 181 T C 1.885 176.602 174.700 0.028 0.000 1.036 181 T CA 1.953 64.066 62.100 0.021 0.000 1.148 181 T CB -0.263 68.625 68.868 0.033 0.000 0.863 181 T HN 0.615 nan 8.240 nan 0.000 0.436 182 E N 0.782 121.011 120.200 0.050 0.000 2.110 182 E HA -0.104 4.246 4.350 0.000 0.000 0.193 182 E C 2.337 178.953 176.600 0.028 0.000 0.988 182 E CA 0.957 57.388 56.400 0.052 0.000 0.804 182 E CB -0.211 29.544 29.700 0.091 0.000 0.745 182 E HN 0.491 nan 8.360 nan 0.000 0.458 183 A N 0.925 123.752 122.820 0.012 0.000 1.930 183 A HA -0.059 4.261 4.320 0.000 0.000 0.217 183 A C 2.352 179.928 177.584 -0.013 0.000 1.175 183 A CA 1.612 53.640 52.037 -0.014 0.000 0.627 183 A CB -0.673 18.300 19.000 -0.044 0.000 0.815 183 A HN 0.401 nan 8.150 nan 0.000 0.443 184 A N -0.227 122.588 122.820 -0.009 0.000 1.873 184 A HA -0.005 4.315 4.320 0.000 0.000 0.215 184 A C 2.159 179.743 177.584 0.001 0.000 1.186 184 A CA 1.426 53.459 52.037 -0.006 0.000 0.616 184 A CB -0.596 18.400 19.000 -0.005 0.000 0.823 184 A HN 0.453 nan 8.150 nan 0.000 0.442 185 L N -0.646 120.581 121.223 0.007 0.000 2.083 185 L HA -0.141 4.199 4.340 0.000 0.000 0.209 185 L C 2.455 179.331 176.870 0.009 0.000 1.083 185 L CA 0.881 55.727 54.840 0.010 0.000 0.752 185 L CB -0.426 41.642 42.059 0.016 0.000 0.899 185 L HN 0.367 nan 8.230 nan 0.000 0.433 186 L N -0.670 120.559 121.223 0.009 0.000 2.201 186 L HA -0.039 4.301 4.340 0.000 0.000 0.212 186 L C 1.456 178.327 176.870 0.003 0.000 1.105 186 L CA 1.000 55.845 54.840 0.008 0.000 0.775 186 L CB -0.419 41.646 42.059 0.010 0.000 0.913 186 L HN 0.544 nan 8.230 nan 0.000 0.440 187 G N -0.807 107.992 108.800 -0.001 0.000 2.148 187 G HA2 -0.137 3.823 3.960 0.000 0.000 0.157 187 G HA3 -0.137 3.823 3.960 0.000 0.000 0.157 187 G C 0.269 175.163 174.900 -0.010 0.000 1.012 187 G CA -0.241 44.857 45.100 -0.004 0.000 0.677 187 G HN 0.445 nan 8.290 nan 0.000 0.506 188 A N -0.007 122.803 122.820 -0.017 0.000 2.498 188 A HA 0.543 4.863 4.320 0.000 0.000 0.239 188 A C 1.073 178.641 177.584 -0.026 0.000 1.068 188 A CA 1.133 53.154 52.037 -0.027 0.000 0.766 188 A CB 0.239 19.213 19.000 -0.044 0.000 1.003 188 A HN 0.297 nan 8.150 nan 0.000 0.497 189 D N 0.435 120.820 120.400 -0.025 0.000 2.194 189 D HA 0.155 4.795 4.640 0.000 0.000 0.204 189 D C 0.117 176.396 176.300 -0.035 0.000 0.964 189 D CA 1.288 55.280 54.000 -0.013 0.000 0.846 189 D CB 0.003 40.806 40.800 0.004 0.000 0.962 189 D HN 0.549 nan 8.370 nan 0.000 0.490 190 I N -0.552 119.963 120.570 -0.090 0.000 2.894 190 I HA 0.556 4.726 4.170 0.000 0.000 0.302 190 I C -1.408 174.591 176.117 -0.197 0.000 1.188 190 I CA -1.246 59.937 61.300 -0.196 0.000 1.014 190 I CB 2.506 40.243 38.000 -0.439 0.000 1.242 190 I HN -0.219 nan 8.210 nan 0.000 0.430 191 A N 2.249 124.955 122.820 -0.191 0.000 2.353 191 A HA 0.741 5.061 4.320 0.000 0.000 0.299 191 A C -0.741 176.765 177.584 -0.131 0.000 1.089 191 A CA -0.526 51.417 52.037 -0.157 0.000 0.736 191 A CB 1.677 20.606 19.000 -0.119 0.000 1.195 191 A HN 0.584 nan 8.150 nan 0.000 0.447 192 T N 3.892 118.365 114.554 -0.134 0.000 2.797 192 T HA 0.704 5.054 4.350 0.000 0.000 0.279 192 T C -0.291 174.386 174.700 -0.037 0.000 0.991 192 T CA -0.386 61.699 62.100 -0.024 0.000 0.979 192 T CB 0.144 68.991 68.868 -0.035 0.000 0.943 192 T HN 0.931 nan 8.240 nan 0.000 0.444 193 M N 4.227 123.855 119.600 0.046 0.000 2.664 193 M HA 0.741 5.221 4.480 0.000 0.000 0.279 193 M C -3.003 173.361 176.300 0.107 0.000 1.275 193 M CA -2.372 52.945 55.300 0.030 0.000 0.829 193 M CB 2.217 34.804 32.600 -0.021 0.000 1.727 193 M HN 0.219 nan 8.290 nan 0.000 0.459 194 P HA 0.070 nan 4.420 nan 0.000 0.276 194 P C -0.002 177.404 177.300 0.177 0.000 1.244 194 P CA 0.095 63.267 63.100 0.119 0.000 0.801 194 P CB 0.548 32.301 31.700 0.089 0.000 1.006 195 H N 2.218 121.334 119.070 0.077 0.000 2.426 195 H HA -0.178 4.378 4.556 0.000 0.000 0.298 195 H C 1.572 176.962 175.328 0.103 0.000 1.107 195 H CA 2.359 58.442 56.048 0.058 0.000 1.298 195 H CB -0.179 29.570 29.762 -0.021 0.000 1.377 195 H HN 0.458 nan 8.280 nan 0.000 0.519 196 A N 0.273 123.188 122.820 0.158 0.000 1.930 196 A HA -0.064 4.256 4.320 0.000 0.000 0.217 196 A C 2.858 180.488 177.584 0.078 0.000 1.175 196 A CA 1.352 53.458 52.037 0.115 0.000 0.627 196 A CB -0.691 18.384 19.000 0.124 0.000 0.815 196 A HN 0.302 nan 8.150 nan 0.000 0.443 197 V N -1.666 118.297 119.914 0.081 0.000 2.453 197 V HA -0.172 3.948 4.120 0.000 0.000 0.247 197 V C 2.202 178.330 176.094 0.055 0.000 1.048 197 V CA 1.696 64.029 62.300 0.056 0.000 1.049 197 V CB -0.844 30.994 31.823 0.025 0.000 0.672 197 V HN 0.602 nan 8.190 nan 0.000 0.457 198 F N 0.752 120.677 119.950 -0.042 0.000 2.126 198 F HA -0.193 4.334 4.527 0.000 0.000 0.299 198 F C 2.484 178.311 175.800 0.045 0.000 1.096 198 F CA 1.523 59.500 58.000 -0.039 0.000 1.255 198 F CB 0.036 38.921 39.000 -0.191 0.000 0.997 198 F HN 0.002 nan 8.300 nan 0.000 0.479 199 K N -0.276 120.227 120.400 0.172 0.000 2.283 199 K HA -0.133 4.187 4.320 0.000 0.000 0.202 199 K C 1.858 178.578 176.600 0.199 0.000 1.048 199 K CA 0.708 57.124 56.287 0.214 0.000 0.948 199 K CB -0.275 32.251 32.500 0.043 0.000 0.742 199 K HN 0.354 nan 8.250 nan 0.000 0.458 200 Q N 0.430 120.311 119.800 0.136 0.000 2.302 200 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 200 Q C 2.167 178.219 176.000 0.086 0.000 0.936 200 Q CA 0.300 56.160 55.803 0.095 0.000 0.886 200 Q CB 0.119 28.898 28.738 0.069 0.000 0.986 200 Q HN 0.316 nan 8.270 nan 0.000 0.487 201 L N 0.096 121.375 121.223 0.093 0.000 2.081 201 L HA -0.208 4.132 4.340 0.000 0.000 0.212 201 L C 2.199 179.106 176.870 0.062 0.000 1.080 201 L CA 1.117 55.992 54.840 0.057 0.000 0.754 201 L CB -0.509 41.563 42.059 0.021 0.000 0.893 201 L HN 0.201 nan 8.230 nan 0.000 0.433 202 L N -0.612 120.650 121.223 0.066 0.000 2.313 202 L HA -0.047 4.293 4.340 0.000 0.000 0.214 202 L C 0.997 177.887 176.870 0.034 0.000 1.119 202 L CA 0.344 55.189 54.840 0.008 0.000 0.809 202 L CB -0.143 41.862 42.059 -0.091 0.000 0.933 202 L HN 0.135 nan 8.230 nan 0.000 0.449 203 K N 0.650 121.083 120.400 0.055 0.000 2.451 203 K HA 0.096 4.416 4.320 0.000 0.000 0.280 203 K C -0.422 176.246 176.600 0.112 0.000 1.020 203 K CA 0.388 56.712 56.287 0.062 0.000 1.008 203 K CB 0.279 32.804 32.500 0.042 0.000 0.917 203 K HN 0.021 nan 8.250 nan 0.000 0.478 204 H N 3.197 122.262 119.070 -0.007 0.000 3.151 204 H HA 0.093 4.649 4.556 0.000 0.000 0.333 204 H C -2.509 172.814 175.328 -0.009 0.000 1.093 204 H CA -1.517 54.527 56.048 -0.008 0.000 1.342 204 H CB 2.076 31.831 29.762 -0.011 0.000 1.983 204 H HN 0.272 nan 8.280 nan 0.000 0.503 205 P HA -0.091 nan 4.420 nan 0.000 0.216 205 P C 1.807 179.194 177.300 0.146 0.000 1.153 205 P CA 1.064 64.172 63.100 0.015 0.000 0.858 205 P CB 0.393 32.040 31.700 -0.088 0.000 0.789 206 L N -1.683 119.756 121.223 0.361 0.000 2.191 206 L HA -0.135 4.205 4.340 0.000 0.000 0.212 206 L C 2.178 179.105 176.870 0.096 0.000 1.103 206 L CA 1.538 56.497 54.840 0.197 0.000 0.769 206 L CB -1.430 40.722 42.059 0.156 0.000 0.908 206 L HN 0.064 nan 8.230 nan 0.000 0.438 207 T N -0.995 113.625 114.554 0.110 0.000 2.812 207 T HA -0.142 4.208 4.350 0.000 0.000 0.264 207 T C 1.468 176.185 174.700 0.028 0.000 1.042 207 T CA 1.224 63.342 62.100 0.030 0.000 1.140 207 T CB -0.171 68.709 68.868 0.020 0.000 0.870 207 T HN 0.358 nan 8.240 nan 0.000 0.445 208 D N 1.683 122.110 120.400 0.044 0.000 2.092 208 D HA -0.097 4.543 4.640 0.000 0.000 0.193 208 D C 2.212 178.523 176.300 0.018 0.000 0.994 208 D CA 1.399 55.413 54.000 0.025 0.000 0.828 208 D CB -0.337 40.478 40.800 0.025 0.000 0.963 208 D HN 0.509 nan 8.370 nan 0.000 0.450 209 I N -1.012 119.573 120.570 0.026 0.000 2.493 209 I HA 0.007 4.177 4.170 0.000 0.000 0.254 209 I C 2.240 178.364 176.117 0.012 0.000 1.160 209 I CA 1.553 62.864 61.300 0.018 0.000 1.445 209 I CB -0.563 37.450 38.000 0.021 0.000 1.086 209 I HN -0.164 nan 8.210 nan 0.000 0.433 210 G N 2.082 110.889 108.800 0.012 0.000 2.471 210 G HA2 0.093 4.053 3.960 0.000 0.000 0.219 210 G HA3 0.093 4.053 3.960 0.000 0.000 0.219 210 G C 0.877 175.775 174.900 -0.004 0.000 1.125 210 G CA 0.309 45.409 45.100 0.001 0.000 0.775 210 G HN 0.324 nan 8.290 nan 0.000 0.548 211 L N 0.000 121.221 121.223 -0.003 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 211 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502