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 1gta_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPILGYWKI KGLVQPTRLL LEYLEEKYEE HLYERDEGDK WRNKKFELGL DATA SEQUENCE EFPNLPYYID GDVKLTQSMA IIRYIADKHN MLGGCPKERA EISMLEGAVL DATA SEQUENCE DIRYGVSRIA YSKDFETLKV DFLSKLPEML KMFEDRLCHK TYLNGDHVTH DATA SEQUENCE PDFMLYDALD VVLYMDPMCL DAFPKLVCFK KRIEAIPQID KYLKSSKYIA DATA SEQUENCE WPLQGWQATF GGGDHPPK 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 S N 3.182 118.896 115.700 0.023 0.000 2.533 2 S HA 0.456 4.925 4.470 -0.001 0.000 0.282 2 S C -2.223 172.387 174.600 0.017 0.000 1.304 2 S CA -0.686 57.534 58.200 0.033 0.000 1.063 2 S CB 0.097 63.312 63.200 0.025 0.000 0.881 2 S HN 0.400 nan 8.310 nan 0.000 0.493 3 P HA 0.236 nan 4.420 nan 0.000 0.272 3 P C -0.750 176.491 177.300 -0.099 0.000 1.230 3 P CA -0.179 62.855 63.100 -0.110 0.000 0.788 3 P CB 0.410 32.010 31.700 -0.166 0.000 0.949 4 I N 1.445 121.885 120.570 -0.217 0.000 2.412 4 I HA 0.342 4.511 4.170 -0.001 0.000 0.296 4 I C 0.333 176.344 176.117 -0.176 0.000 0.987 4 I CA -0.837 60.350 61.300 -0.188 0.000 1.180 4 I CB 1.477 39.330 38.000 -0.246 0.000 1.340 4 I HN 0.143 nan 8.210 nan 0.000 0.455 5 L N 5.215 126.390 121.223 -0.080 0.000 2.341 5 L HA 0.731 5.070 4.340 -0.001 0.000 0.278 5 L C -0.289 176.402 176.870 -0.298 0.000 1.005 5 L CA -0.253 54.560 54.840 -0.045 0.000 0.818 5 L CB 1.628 43.762 42.059 0.124 0.000 1.259 5 L HN 0.744 nan 8.230 nan 0.000 0.418 6 G N 3.206 111.604 108.800 -0.671 0.000 2.478 6 G HA2 0.535 4.494 3.960 -0.001 0.000 0.317 6 G HA3 0.535 4.494 3.960 -0.001 0.000 0.317 6 G C -2.056 172.556 174.900 -0.479 0.000 1.259 6 G CA -0.179 44.420 45.100 -0.836 0.000 0.933 6 G HN 0.535 nan 8.290 nan 0.000 0.478 7 Y N 0.758 120.860 120.300 -0.329 0.000 2.725 7 Y HA 0.564 5.113 4.550 -0.000 0.000 0.333 7 Y C -0.966 174.834 175.900 -0.166 0.000 1.242 7 Y CA -2.135 55.752 58.100 -0.355 0.000 1.059 7 Y CB 0.920 39.266 38.460 -0.190 0.000 1.306 7 Y HN 0.659 nan 8.280 nan 0.000 0.454 8 W N 2.635 123.624 121.300 -0.518 0.000 2.123 8 W HA 0.258 4.918 4.660 -0.001 0.000 0.351 8 W C 0.496 176.935 176.519 -0.133 0.000 1.292 8 W CA -0.186 56.991 57.345 -0.281 0.000 1.263 8 W CB 0.415 29.529 29.460 -0.576 0.000 1.165 8 W HN 0.339 nan 8.180 nan 0.000 0.590 9 K N 3.838 124.448 120.400 0.349 0.000 2.751 9 K HA 0.189 4.509 4.320 -0.001 0.000 0.252 9 K C -0.506 176.081 176.600 -0.022 0.000 1.277 9 K CA -0.041 56.372 56.287 0.211 0.000 1.226 9 K CB -1.003 31.683 32.500 0.309 0.000 1.658 9 K HN 0.467 nan 8.250 nan 0.000 0.303 10 I N -3.056 117.419 120.570 -0.158 0.000 3.322 10 I HA 0.351 4.520 4.170 -0.001 0.000 0.313 10 I C 0.485 176.532 176.117 -0.117 0.000 1.129 10 I CA -1.234 59.844 61.300 -0.370 0.000 0.963 10 I CB 1.647 39.217 38.000 -0.718 0.000 1.273 10 I HN -0.095 nan 8.210 nan 0.000 0.473 11 K N 1.435 121.730 120.400 -0.174 0.000 1.980 11 K HA 0.187 4.507 4.320 -0.001 0.000 0.208 11 K C 1.274 177.925 176.600 0.085 0.000 1.043 11 K CA 1.340 57.602 56.287 -0.041 0.000 0.938 11 K CB -0.757 31.676 32.500 -0.111 0.000 0.724 11 K HN 0.983 nan 8.250 nan 0.000 0.438 12 G N 1.170 109.991 108.800 0.034 0.000 2.602 12 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.306 12 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.306 12 G C 0.738 175.692 174.900 0.091 0.000 1.301 12 G CA 0.597 45.794 45.100 0.162 0.000 0.974 12 G HN 0.254 nan 8.290 nan 0.000 0.547 13 L N -0.457 120.816 121.223 0.083 0.000 2.291 13 L HA 0.123 4.462 4.340 -0.001 0.000 0.214 13 L C 2.681 179.389 176.870 -0.270 0.000 1.120 13 L CA 0.870 55.667 54.840 -0.072 0.000 0.799 13 L CB -0.235 41.793 42.059 -0.052 0.000 0.925 13 L HN 0.312 nan 8.230 nan 0.000 0.446 14 V N -0.992 118.610 119.914 -0.520 0.000 3.621 14 V HA -0.041 4.078 4.120 -0.001 0.000 0.285 14 V C 2.011 177.990 176.094 -0.191 0.000 1.346 14 V CA 0.403 62.430 62.300 -0.456 0.000 1.104 14 V CB 0.691 32.039 31.823 -0.792 0.000 0.913 14 V HN 0.374 nan 8.190 nan 0.000 0.432 15 Q N 1.510 121.263 119.800 -0.077 0.000 2.079 15 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 15 Q C -0.403 175.618 176.000 0.035 0.000 0.974 15 Q CA 2.296 58.117 55.803 0.030 0.000 0.840 15 Q CB -1.049 27.745 28.738 0.093 0.000 0.898 15 Q HN 0.466 nan 8.270 nan 0.000 0.430 16 P HA -0.102 nan 4.420 nan 0.000 0.218 16 P C 0.894 178.165 177.300 -0.048 0.000 1.148 16 P CA 1.583 64.722 63.100 0.065 0.000 0.822 16 P CB -0.114 31.642 31.700 0.094 0.000 0.784 17 T N -0.869 113.612 114.554 -0.121 0.000 2.857 17 T HA -0.065 4.285 4.350 -0.001 0.000 0.266 17 T C 1.772 176.291 174.700 -0.302 0.000 1.048 17 T CA 1.024 62.997 62.100 -0.211 0.000 1.139 17 T CB -0.376 68.345 68.868 -0.245 0.000 0.874 17 T HN 0.161 nan 8.240 nan 0.000 0.455 18 R N 0.576 120.917 120.500 -0.265 0.000 2.092 18 R HA 0.084 4.423 4.340 -0.001 0.000 0.231 18 R C 2.383 178.397 176.300 -0.477 0.000 1.119 18 R CA 0.929 56.821 56.100 -0.346 0.000 0.970 18 R CB -0.496 29.744 30.300 -0.100 0.000 0.864 18 R HN 0.365 nan 8.270 nan 0.000 0.440 19 L N 0.589 121.561 121.223 -0.418 0.000 2.072 19 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 19 L C 2.552 178.883 176.870 -0.899 0.000 1.079 19 L CA 0.808 55.281 54.840 -0.613 0.000 0.752 19 L CB -0.442 41.321 42.059 -0.494 0.000 0.906 19 L HN 0.220 nan 8.230 nan 0.000 0.436 20 L N -0.298 120.454 121.223 -0.784 0.000 2.012 20 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 20 L C 2.601 179.250 176.870 -0.369 0.000 1.073 20 L CA 1.582 56.094 54.840 -0.546 0.000 0.748 20 L CB -0.212 41.706 42.059 -0.235 0.000 0.891 20 L HN 0.272 nan 8.230 nan 0.000 0.431 21 L N -0.034 120.942 121.223 -0.413 0.000 2.131 21 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 21 L C 2.655 179.368 176.870 -0.262 0.000 1.092 21 L CA 1.581 56.188 54.840 -0.388 0.000 0.759 21 L CB -1.020 40.610 42.059 -0.715 0.000 0.903 21 L HN 0.274 nan 8.230 nan 0.000 0.435 22 E N -1.750 118.252 120.200 -0.330 0.000 2.072 22 E HA -0.242 4.107 4.350 -0.001 0.000 0.190 22 E C 2.119 178.598 176.600 -0.202 0.000 0.982 22 E CA 0.996 57.238 56.400 -0.263 0.000 0.803 22 E CB -0.468 28.958 29.700 -0.457 0.000 0.755 22 E HN 0.544 nan 8.360 nan 0.000 0.453 23 Y N 0.977 121.047 120.300 -0.384 0.000 2.181 23 Y HA -0.173 4.377 4.550 -0.001 0.000 0.288 23 Y C 1.881 177.674 175.900 -0.180 0.000 1.146 23 Y CA 1.025 58.965 58.100 -0.267 0.000 1.164 23 Y CB -0.144 38.116 38.460 -0.333 0.000 0.982 23 Y HN -0.037 nan 8.280 nan 0.000 0.515 24 L N 1.279 122.287 121.223 -0.358 0.000 2.552 24 L HA -0.037 4.303 4.340 -0.001 0.000 0.227 24 L C 0.775 177.490 176.870 -0.258 0.000 1.146 24 L CA 1.096 55.704 54.840 -0.386 0.000 0.858 24 L CB -1.182 40.642 42.059 -0.391 0.000 0.969 24 L HN 0.301 nan 8.230 nan 0.000 0.451 25 E N -0.283 119.805 120.200 -0.187 0.000 2.586 25 E HA -0.234 4.116 4.350 -0.001 0.000 0.259 25 E C 0.051 176.632 176.600 -0.032 0.000 1.107 25 E CA 0.326 56.668 56.400 -0.097 0.000 0.754 25 E CB -0.883 28.751 29.700 -0.109 0.000 1.335 25 E HN 0.520 nan 8.360 nan 0.000 0.411 26 E N 0.827 121.025 120.200 -0.003 0.000 2.301 26 E HA 0.236 4.586 4.350 -0.001 0.000 0.275 26 E C 0.080 176.790 176.600 0.183 0.000 1.030 26 E CA -0.344 56.103 56.400 0.079 0.000 0.852 26 E CB 1.347 31.086 29.700 0.066 0.000 1.060 26 E HN 0.060 nan 8.360 nan 0.000 0.401 27 K N 2.631 123.121 120.400 0.151 0.000 2.205 27 K HA 0.241 4.561 4.320 -0.001 0.000 0.279 27 K C -1.232 175.502 176.600 0.223 0.000 1.027 27 K CA -0.278 56.078 56.287 0.114 0.000 0.932 27 K CB 0.469 32.996 32.500 0.045 0.000 1.032 27 K HN 0.411 nan 8.250 nan 0.000 0.466 28 Y N -0.247 120.065 120.300 0.021 0.000 2.624 28 Y HA 0.474 5.024 4.550 -0.001 0.000 0.334 28 Y C -1.326 174.583 175.900 0.015 0.000 1.155 28 Y CA -1.286 56.831 58.100 0.028 0.000 1.046 28 Y CB 1.075 39.571 38.460 0.060 0.000 1.316 28 Y HN 0.348 nan 8.280 nan 0.000 0.457 29 E N 1.404 121.615 120.200 0.018 0.000 2.202 29 E HA 0.394 4.744 4.350 -0.001 0.000 0.272 29 E C -1.292 175.322 176.600 0.023 0.000 0.951 29 E CA -0.828 55.547 56.400 -0.042 0.000 0.813 29 E CB 2.317 32.020 29.700 0.006 0.000 1.151 29 E HN 0.790 nan 8.360 nan 0.000 0.398 30 E N 0.821 121.043 120.200 0.035 0.000 2.199 30 E HA 0.317 4.667 4.350 -0.001 0.000 0.269 30 E C -0.838 175.826 176.600 0.105 0.000 0.899 30 E CA -0.475 55.964 56.400 0.065 0.000 0.772 30 E CB 1.524 31.293 29.700 0.115 0.000 1.155 30 E HN 0.370 nan 8.360 nan 0.000 0.408 31 H N 2.328 121.368 119.070 -0.050 0.000 2.581 31 H HA 0.234 4.790 4.556 -0.000 0.000 0.308 31 H C -0.752 174.450 175.328 -0.210 0.000 1.040 31 H CA -1.024 54.941 56.048 -0.139 0.000 1.231 31 H CB 0.762 30.465 29.762 -0.098 0.000 1.396 31 H HN 0.004 nan 8.280 nan 0.000 0.467 32 L N 4.151 125.323 121.223 -0.085 0.000 2.289 32 L HA 0.233 4.572 4.340 -0.001 0.000 0.285 32 L C -0.651 176.124 176.870 -0.158 0.000 1.049 32 L CA -0.704 54.116 54.840 -0.034 0.000 0.804 32 L CB 0.160 42.252 42.059 0.054 0.000 1.195 32 L HN 0.589 nan 8.230 nan 0.000 0.428 33 Y N 2.075 122.436 120.300 0.101 0.000 2.331 33 Y HA 0.378 4.928 4.550 -0.001 0.000 0.338 33 Y C 0.813 176.951 175.900 0.397 0.000 0.976 33 Y CA -0.646 57.561 58.100 0.179 0.000 1.137 33 Y CB 1.149 39.622 38.460 0.023 0.000 1.172 33 Y HN 0.588 nan 8.280 nan 0.000 0.478 34 E N 2.509 122.919 120.200 0.350 0.000 2.620 34 E HA 0.164 4.514 4.350 -0.001 0.000 0.255 34 E C 0.909 177.467 176.600 -0.070 0.000 1.346 34 E CA -0.586 55.952 56.400 0.229 0.000 1.013 34 E CB 0.670 30.413 29.700 0.072 0.000 1.131 34 E HN 0.703 nan 8.360 nan 0.000 0.608 35 R N 0.276 120.356 120.500 -0.701 0.000 2.161 35 R HA -0.073 4.267 4.340 -0.001 0.000 0.213 35 R C 0.819 176.836 176.300 -0.471 0.000 1.055 35 R CA 1.567 56.960 56.100 -1.177 0.000 0.996 35 R CB -0.403 28.708 30.300 -1.981 0.000 0.901 35 R HN 0.426 nan 8.270 nan 0.000 0.456 36 D N 0.820 121.054 120.400 -0.276 0.000 2.378 36 D HA -0.085 4.554 4.640 -0.001 0.000 0.227 36 D C 0.443 176.743 176.300 -0.001 0.000 1.012 36 D CA 0.476 54.404 54.000 -0.120 0.000 0.905 36 D CB 0.113 40.857 40.800 -0.094 0.000 0.895 36 D HN 0.479 nan 8.370 nan 0.000 0.532 37 E N -0.156 120.098 120.200 0.091 0.000 2.569 37 E HA 0.180 4.530 4.350 -0.001 0.000 0.205 37 E C 1.835 178.656 176.600 0.369 0.000 1.006 37 E CA -0.234 56.304 56.400 0.231 0.000 0.985 37 E CB 0.653 30.522 29.700 0.283 0.000 1.060 37 E HN 0.380 nan 8.360 nan 0.000 0.460 38 G N 2.722 111.722 108.800 0.333 0.000 2.513 38 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.219 38 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.219 38 G C 1.364 176.446 174.900 0.303 0.000 1.160 38 G CA 1.540 46.881 45.100 0.402 0.000 0.767 38 G HN 0.459 nan 8.290 nan 0.000 0.571 39 D N 0.598 121.115 120.400 0.196 0.000 2.123 39 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 39 D C 2.002 178.385 176.300 0.138 0.000 0.992 39 D CA 1.097 55.174 54.000 0.127 0.000 0.833 39 D CB -0.358 40.496 40.800 0.090 0.000 0.954 39 D HN 0.232 nan 8.370 nan 0.000 0.455 40 K N 0.306 120.838 120.400 0.220 0.000 2.032 40 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 40 K C 2.089 178.872 176.600 0.304 0.000 1.048 40 K CA 1.135 57.587 56.287 0.275 0.000 0.927 40 K CB -0.640 32.102 32.500 0.403 0.000 0.712 40 K HN 0.508 nan 8.250 nan 0.000 0.441 41 W N 1.926 123.267 121.300 0.069 0.000 2.353 41 W HA -0.217 4.443 4.660 -0.000 0.000 0.319 41 W C 1.858 178.312 176.519 -0.109 0.000 1.207 41 W CA 0.768 57.963 57.345 -0.250 0.000 1.291 41 W CB -0.129 28.958 29.460 -0.622 0.000 1.159 41 W HN 0.002 nan 8.180 nan 0.000 0.478 42 R N 1.121 121.409 120.500 -0.353 0.000 2.139 42 R HA -0.244 4.096 4.340 -0.001 0.000 0.243 42 R C 1.761 177.892 176.300 -0.282 0.000 1.145 42 R CA 2.067 57.922 56.100 -0.409 0.000 0.976 42 R CB -1.297 28.940 30.300 -0.106 0.000 0.866 42 R HN 0.486 nan 8.270 nan 0.000 0.449 43 N N 0.584 119.194 118.700 -0.150 0.000 2.083 43 N HA -0.139 4.600 4.740 -0.001 0.000 0.190 43 N C 1.608 177.036 175.510 -0.137 0.000 1.047 43 N CA 1.531 54.531 53.050 -0.083 0.000 0.845 43 N CB -0.152 38.329 38.487 -0.011 0.000 1.025 43 N HN 0.011 nan 8.380 nan 0.000 0.428 44 K N 0.394 120.713 120.400 -0.135 0.000 2.281 44 K HA -0.166 4.154 4.320 -0.001 0.000 0.203 44 K C 1.841 178.215 176.600 -0.377 0.000 1.046 44 K CA 0.715 56.923 56.287 -0.132 0.000 0.938 44 K CB -0.117 32.435 32.500 0.087 0.000 0.737 44 K HN 0.285 nan 8.250 nan 0.000 0.458 45 K N 0.117 120.013 120.400 -0.840 0.000 2.077 45 K HA -0.197 4.123 4.320 -0.001 0.000 0.213 45 K C 1.199 177.252 176.600 -0.913 0.000 1.051 45 K CA 1.775 57.255 56.287 -1.345 0.000 0.929 45 K CB -0.109 31.409 32.500 -1.636 0.000 0.715 45 K HN 0.063 nan 8.250 nan 0.000 0.451 46 F N 0.626 120.376 119.950 -0.333 0.000 2.727 46 F HA 0.111 4.637 4.527 -0.001 0.000 0.302 46 F C 1.247 176.954 175.800 -0.155 0.000 1.097 46 F CA 0.176 58.052 58.000 -0.206 0.000 1.330 46 F CB 0.449 39.346 39.000 -0.171 0.000 1.084 46 F HN 0.200 nan 8.300 nan 0.000 0.578 47 E N -0.344 119.832 120.200 -0.040 0.000 2.501 47 E HA 0.130 4.480 4.350 -0.001 0.000 0.200 47 E C 1.269 177.839 176.600 -0.050 0.000 1.016 47 E CA 0.225 56.609 56.400 -0.026 0.000 0.921 47 E CB -0.226 29.464 29.700 -0.018 0.000 1.034 47 E HN 0.421 nan 8.360 nan 0.000 0.468 48 L N 0.428 121.593 121.223 -0.097 0.000 2.529 48 L HA 0.256 4.596 4.340 -0.001 0.000 0.223 48 L C 1.323 178.138 176.870 -0.092 0.000 1.113 48 L CA 0.650 55.419 54.840 -0.118 0.000 0.861 48 L CB 0.233 42.151 42.059 -0.237 0.000 1.012 48 L HN 0.482 nan 8.230 nan 0.000 0.461 49 G N 0.653 109.415 108.800 -0.064 0.000 2.132 49 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.234 49 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.234 49 G C 0.092 174.971 174.900 -0.035 0.000 0.989 49 G CA -0.274 44.802 45.100 -0.040 0.000 0.676 49 G HN 0.200 nan 8.290 nan 0.000 0.522 50 L N 0.028 121.222 121.223 -0.048 0.000 2.305 50 L HA 0.429 4.769 4.340 -0.001 0.000 0.281 50 L C 1.561 178.423 176.870 -0.014 0.000 1.085 50 L CA -0.581 54.252 54.840 -0.011 0.000 0.813 50 L CB 0.986 43.038 42.059 -0.010 0.000 1.157 50 L HN 0.160 nan 8.230 nan 0.000 0.436 51 E N 2.215 122.421 120.200 0.011 0.000 2.208 51 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 51 E C -0.237 176.138 176.600 -0.374 0.000 0.988 51 E CA 1.177 57.494 56.400 -0.138 0.000 0.828 51 E CB 0.224 29.887 29.700 -0.061 0.000 0.763 51 E HN 0.436 nan 8.360 nan 0.000 0.478 52 F N 0.491 120.460 119.950 0.032 0.000 2.523 52 F HA 0.293 4.820 4.527 -0.000 0.000 0.322 52 F C -2.413 173.412 175.800 0.041 0.000 1.361 52 F CA -2.522 55.503 58.000 0.042 0.000 1.151 52 F CB 1.049 40.074 39.000 0.041 0.000 1.391 52 F HN -0.236 nan 8.300 nan 0.000 0.566 53 P HA 0.094 nan 4.420 nan 0.000 0.265 53 P C -0.447 176.958 177.300 0.176 0.000 1.193 53 P CA 0.420 63.546 63.100 0.044 0.000 0.765 53 P CB 0.568 32.095 31.700 -0.288 0.000 0.823 54 N N 1.333 120.223 118.700 0.317 0.000 3.501 54 N HA 0.346 5.086 4.740 -0.001 0.000 0.235 54 N C -1.963 173.610 175.510 0.106 0.000 1.442 54 N CA -0.655 52.556 53.050 0.268 0.000 0.872 54 N CB 0.499 39.092 38.487 0.177 0.000 1.414 54 N HN 0.130 nan 8.380 nan 0.000 0.485 55 L N 1.900 123.048 121.223 -0.125 0.000 2.341 55 L HA 0.645 4.985 4.340 -0.001 0.000 0.278 55 L C -2.135 174.745 176.870 0.017 0.000 1.005 55 L CA -1.595 53.057 54.840 -0.313 0.000 0.818 55 L CB 1.930 43.469 42.059 -0.867 0.000 1.259 55 L HN 0.471 nan 8.230 nan 0.000 0.418 56 P HA 0.215 nan 4.420 nan 0.000 0.276 56 P C -1.696 175.589 177.300 -0.026 0.000 1.244 56 P CA -0.196 62.833 63.100 -0.118 0.000 0.801 56 P CB 0.759 32.303 31.700 -0.260 0.000 1.006 57 Y N -1.044 119.231 120.300 -0.041 0.000 2.562 57 Y HA 0.710 5.259 4.550 -0.001 0.000 0.343 57 Y C -1.350 174.605 175.900 0.091 0.000 1.025 57 Y CA -1.698 56.416 58.100 0.024 0.000 1.082 57 Y CB 1.203 39.682 38.460 0.032 0.000 1.264 57 Y HN 0.329 nan 8.280 nan 0.000 0.478 58 Y N 2.758 123.152 120.300 0.157 0.000 2.329 58 Y HA 0.700 5.249 4.550 -0.000 0.000 0.328 58 Y C -1.667 174.290 175.900 0.094 0.000 0.992 58 Y CA -1.613 56.532 58.100 0.075 0.000 1.151 58 Y CB 1.080 39.539 38.460 -0.002 0.000 1.150 58 Y HN 0.720 nan 8.280 nan 0.000 0.450 59 I N 5.954 126.335 120.570 -0.314 0.000 2.441 59 I HA 0.323 4.492 4.170 -0.001 0.000 0.295 59 I C -0.299 175.575 176.117 -0.406 0.000 0.994 59 I CA -0.235 60.921 61.300 -0.240 0.000 1.144 59 I CB 1.961 39.916 38.000 -0.076 0.000 1.314 59 I HN 0.631 nan 8.210 nan 0.000 0.445 60 D N 2.169 122.438 120.400 -0.219 0.000 2.434 60 D HA 0.216 4.856 4.640 -0.001 0.000 0.288 60 D C 1.327 177.609 176.300 -0.030 0.000 1.083 60 D CA 1.262 55.194 54.000 -0.114 0.000 0.903 60 D CB 1.051 41.877 40.800 0.044 0.000 1.476 60 D HN 0.786 nan 8.370 nan 0.000 0.502 61 G N 0.695 109.484 108.800 -0.018 0.000 2.284 61 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.230 61 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.230 61 G C 0.956 175.872 174.900 0.027 0.000 1.021 61 G CA 0.593 45.697 45.100 0.006 0.000 0.619 61 G HN 0.349 nan 8.290 nan 0.000 0.510 62 D N -0.264 120.167 120.400 0.052 0.000 2.277 62 D HA 0.315 4.955 4.640 -0.001 0.000 0.209 62 D C 0.580 176.900 176.300 0.034 0.000 0.970 62 D CA 1.077 55.117 54.000 0.066 0.000 0.874 62 D CB 1.241 42.118 40.800 0.129 0.000 0.982 62 D HN 0.330 nan 8.370 nan 0.000 0.504 63 V N 0.587 120.503 119.914 0.003 0.000 2.971 63 V HA 0.277 4.396 4.120 -0.001 0.000 0.309 63 V C -1.120 174.943 176.094 -0.052 0.000 1.130 63 V CA -0.703 61.557 62.300 -0.068 0.000 0.964 63 V CB 3.036 34.729 31.823 -0.216 0.000 1.029 63 V HN -0.220 nan 8.190 nan 0.000 0.427 64 K N 3.982 124.362 120.400 -0.034 0.000 2.535 64 K HA 0.692 5.011 4.320 -0.001 0.000 0.253 64 K C -1.808 174.808 176.600 0.027 0.000 0.953 64 K CA -0.526 55.759 56.287 -0.004 0.000 0.863 64 K CB 1.653 34.150 32.500 -0.004 0.000 1.111 64 K HN 0.297 nan 8.250 nan 0.000 0.431 65 L N 1.852 123.121 121.223 0.077 0.000 2.388 65 L HA 0.449 4.789 4.340 -0.001 0.000 0.264 65 L C 0.653 177.602 176.870 0.131 0.000 0.998 65 L CA -0.075 54.810 54.840 0.074 0.000 0.817 65 L CB 2.230 44.300 42.059 0.018 0.000 1.338 65 L HN 0.742 nan 8.230 nan 0.000 0.414 66 T N -2.521 112.101 114.554 0.112 0.000 2.986 66 T HA 0.269 4.618 4.350 -0.001 0.000 0.264 66 T C 0.357 175.099 174.700 0.070 0.000 0.964 66 T CA -0.257 61.918 62.100 0.125 0.000 0.895 66 T CB 0.268 69.238 68.868 0.171 0.000 1.163 66 T HN 0.354 nan 8.240 nan 0.000 0.517 67 Q N 2.479 122.297 119.800 0.029 0.000 2.279 67 Q HA 0.366 4.706 4.340 -0.001 0.000 0.256 67 Q C 1.381 177.373 176.000 -0.014 0.000 0.937 67 Q CA 0.156 55.963 55.803 0.008 0.000 0.933 67 Q CB 1.873 30.601 28.738 -0.017 0.000 1.189 67 Q HN 0.515 nan 8.270 nan 0.000 0.417 68 S N 2.625 118.315 115.700 -0.017 0.000 2.374 68 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 68 S C 1.562 176.133 174.600 -0.047 0.000 1.037 68 S CA 1.084 59.251 58.200 -0.055 0.000 1.024 68 S CB 0.014 63.184 63.200 -0.050 0.000 0.861 68 S HN 0.549 nan 8.310 nan 0.000 0.456 69 M N 1.635 121.231 119.600 -0.007 0.000 2.319 69 M HA 0.201 4.680 4.480 -0.001 0.000 0.265 69 M C 2.568 178.836 176.300 -0.055 0.000 1.068 69 M CA 1.212 56.497 55.300 -0.024 0.000 1.118 69 M CB -1.746 30.865 32.600 0.019 0.000 1.395 69 M HN 0.590 nan 8.290 nan 0.000 0.435 70 A N 0.366 123.159 122.820 -0.046 0.000 1.929 70 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 70 A C 2.215 179.761 177.584 -0.064 0.000 1.176 70 A CA 0.960 52.968 52.037 -0.048 0.000 0.628 70 A CB -0.594 18.379 19.000 -0.046 0.000 0.816 70 A HN 0.412 nan 8.150 nan 0.000 0.444 71 I N -0.560 119.953 120.570 -0.096 0.000 2.142 71 I HA -0.224 3.946 4.170 -0.001 0.000 0.240 71 I C 2.408 178.399 176.117 -0.210 0.000 1.078 71 I CA 1.534 62.730 61.300 -0.173 0.000 1.343 71 I CB -0.207 37.684 38.000 -0.182 0.000 1.046 71 I HN 0.368 nan 8.210 nan 0.000 0.405 72 I N 0.541 120.982 120.570 -0.213 0.000 2.439 72 I HA -0.239 3.931 4.170 -0.001 0.000 0.251 72 I C 2.669 178.578 176.117 -0.346 0.000 1.139 72 I CA 1.210 62.353 61.300 -0.261 0.000 1.438 72 I CB -0.128 37.749 38.000 -0.205 0.000 1.085 72 I HN 0.169 nan 8.210 nan 0.000 0.427 73 R N -0.653 119.658 120.500 -0.316 0.000 2.115 73 R HA -0.200 4.140 4.340 -0.001 0.000 0.226 73 R C 2.210 178.447 176.300 -0.104 0.000 1.100 73 R CA 1.531 57.450 56.100 -0.301 0.000 0.980 73 R CB -0.417 29.786 30.300 -0.161 0.000 0.875 73 R HN 0.414 nan 8.270 nan 0.000 0.445 74 Y N 1.362 121.557 120.300 -0.175 0.000 2.133 74 Y HA -0.137 4.412 4.550 -0.000 0.000 0.287 74 Y C 1.942 177.779 175.900 -0.106 0.000 1.134 74 Y CA 1.334 59.364 58.100 -0.116 0.000 1.133 74 Y CB -0.267 38.124 38.460 -0.115 0.000 0.987 74 Y HN -0.125 nan 8.280 nan 0.000 0.502 75 I N 0.344 120.806 120.570 -0.181 0.000 2.163 75 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 75 I C 2.666 178.757 176.117 -0.043 0.000 1.085 75 I CA 1.408 62.590 61.300 -0.196 0.000 1.347 75 I CB -0.739 37.130 38.000 -0.217 0.000 1.044 75 I HN 0.369 nan 8.210 nan 0.000 0.408 76 A N 0.059 122.839 122.820 -0.067 0.000 1.902 76 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 76 A C 2.062 179.661 177.584 0.026 0.000 1.181 76 A CA 2.113 54.165 52.037 0.025 0.000 0.623 76 A CB -0.646 18.373 19.000 0.031 0.000 0.818 76 A HN 0.397 nan 8.150 nan 0.000 0.443 77 D N -0.201 120.166 120.400 -0.055 0.000 2.104 77 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 77 D C 1.829 178.056 176.300 -0.121 0.000 0.994 77 D CA 1.415 55.377 54.000 -0.065 0.000 0.830 77 D CB -0.232 40.525 40.800 -0.072 0.000 0.959 77 D HN 0.442 nan 8.370 nan 0.000 0.452 78 K N -0.860 119.385 120.400 -0.258 0.000 2.281 78 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 78 K C 1.125 177.473 176.600 -0.420 0.000 1.046 78 K CA 0.874 56.940 56.287 -0.368 0.000 0.938 78 K CB -0.019 32.166 32.500 -0.525 0.000 0.737 78 K HN 0.436 nan 8.250 nan 0.000 0.458 79 H N -0.332 118.677 119.070 -0.101 0.000 2.528 79 H HA 0.170 4.726 4.556 -0.001 0.000 0.282 79 H C -0.294 175.022 175.328 -0.020 0.000 1.097 79 H CA -0.163 55.856 56.048 -0.048 0.000 1.121 79 H CB 0.352 30.099 29.762 -0.025 0.000 1.590 79 H HN 0.209 nan 8.280 nan 0.000 0.553 80 N N 0.889 119.607 118.700 0.030 0.000 2.735 80 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 80 N C 0.472 176.018 175.510 0.062 0.000 1.083 80 N CA 0.625 53.694 53.050 0.032 0.000 0.703 80 N CB -1.071 37.429 38.487 0.023 0.000 1.005 80 N HN 0.469 nan 8.380 nan 0.000 0.550 81 M N -0.517 119.134 119.600 0.085 0.000 2.346 81 M HA 0.123 4.603 4.480 -0.001 0.000 0.280 81 M C 1.409 177.771 176.300 0.103 0.000 1.075 81 M CA -0.087 55.273 55.300 0.100 0.000 0.989 81 M CB 0.428 33.108 32.600 0.134 0.000 1.447 81 M HN 0.011 nan 8.290 nan 0.000 0.511 82 L N -0.072 121.203 121.223 0.087 0.000 2.558 82 L HA 0.317 4.656 4.340 -0.001 0.000 0.225 82 L C 0.973 177.885 176.870 0.071 0.000 1.128 82 L CA 1.010 55.912 54.840 0.103 0.000 0.868 82 L CB -0.081 42.023 42.059 0.075 0.000 1.006 82 L HN 0.365 nan 8.230 nan 0.000 0.454 83 G N -2.454 106.373 108.800 0.044 0.000 2.104 83 G HA2 0.328 4.288 3.960 -0.001 0.000 0.055 83 G HA3 0.328 4.288 3.960 -0.001 0.000 0.055 83 G C 0.566 175.476 174.900 0.018 0.000 0.815 83 G CA -0.088 45.029 45.100 0.029 0.000 1.125 83 G HN 0.523 nan 8.290 nan 0.000 0.379 84 G N -1.574 107.234 108.800 0.013 0.000 3.709 84 G HA2 0.331 4.291 3.960 -0.001 0.000 0.196 84 G HA3 0.331 4.291 3.960 -0.001 0.000 0.196 84 G C 0.798 175.701 174.900 0.005 0.000 1.177 84 G CA 1.383 46.487 45.100 0.006 0.000 0.906 84 G HN 2.459 nan 8.290 nan 0.000 0.416 85 C N -2.213 117.091 119.300 0.006 0.000 3.332 85 C HA 0.809 5.268 4.460 -0.001 0.000 0.329 85 C C -1.738 173.256 174.990 0.007 0.000 1.434 85 C CA -0.831 58.190 59.018 0.005 0.000 1.314 85 C CB 1.066 28.808 27.740 0.002 0.000 1.664 85 C HN 0.116 nan 8.230 nan 0.000 0.457 86 P HA -0.119 nan 4.420 nan 0.000 0.216 86 P C 1.577 178.881 177.300 0.007 0.000 1.150 86 P CA 1.888 64.993 63.100 0.008 0.000 0.837 86 P CB 0.065 31.768 31.700 0.006 0.000 0.786 87 K N -0.172 120.230 120.400 0.004 0.000 2.097 87 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 87 K C 2.087 178.688 176.600 0.002 0.000 1.050 87 K CA 1.273 57.560 56.287 0.001 0.000 0.938 87 K CB -0.086 32.414 32.500 -0.001 0.000 0.718 87 K HN 0.076 nan 8.250 nan 0.000 0.442 88 E N 0.028 120.230 120.200 0.004 0.000 2.170 88 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 88 E C 1.956 178.561 176.600 0.009 0.000 0.981 88 E CA 0.398 56.800 56.400 0.004 0.000 0.830 88 E CB 0.257 29.959 29.700 0.004 0.000 0.775 88 E HN 0.164 nan 8.360 nan 0.000 0.470 89 R N 0.093 120.602 120.500 0.014 0.000 2.073 89 R HA -0.076 4.264 4.340 -0.001 0.000 0.234 89 R C 2.315 178.628 176.300 0.022 0.000 1.134 89 R CA 1.419 57.534 56.100 0.024 0.000 0.952 89 R CB -0.224 30.090 30.300 0.024 0.000 0.850 89 R HN 0.141 nan 8.270 nan 0.000 0.433 90 A N 0.562 123.390 122.820 0.014 0.000 1.933 90 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 90 A C 1.990 179.576 177.584 0.003 0.000 1.175 90 A CA 1.670 53.713 52.037 0.010 0.000 0.628 90 A CB -0.417 18.586 19.000 0.005 0.000 0.814 90 A HN 0.311 nan 8.150 nan 0.000 0.444 91 E N 0.401 120.600 120.200 -0.001 0.000 2.038 91 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 91 E C 1.640 178.232 176.600 -0.012 0.000 1.000 91 E CA 1.783 58.178 56.400 -0.009 0.000 0.803 91 E CB -0.456 29.239 29.700 -0.008 0.000 0.750 91 E HN 0.595 nan 8.360 nan 0.000 0.448 92 I N 0.112 120.675 120.570 -0.011 0.000 2.361 92 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 92 I C 2.195 178.303 176.117 -0.015 0.000 1.133 92 I CA 1.148 62.429 61.300 -0.032 0.000 1.413 92 I CB -0.090 37.896 38.000 -0.023 0.000 1.073 92 I HN 0.072 nan 8.210 nan 0.000 0.424 93 S N 0.123 115.834 115.700 0.017 0.000 2.414 93 S HA -0.103 4.367 4.470 -0.001 0.000 0.227 93 S C 1.955 176.564 174.600 0.014 0.000 1.022 93 S CA 0.928 59.147 58.200 0.032 0.000 0.958 93 S CB -0.158 63.064 63.200 0.037 0.000 0.797 93 S HN 0.454 nan 8.310 nan 0.000 0.493 94 M N 1.299 120.900 119.600 0.002 0.000 2.159 94 M HA -0.058 4.421 4.480 -0.001 0.000 0.263 94 M C 1.583 177.881 176.300 -0.003 0.000 1.063 94 M CA 1.498 56.793 55.300 -0.008 0.000 1.110 94 M CB -0.311 32.275 32.600 -0.022 0.000 1.374 94 M HN 0.255 nan 8.290 nan 0.000 0.411 95 L N -0.078 121.146 121.223 0.003 0.000 2.131 95 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 95 L C 2.427 179.337 176.870 0.066 0.000 1.092 95 L CA 1.360 56.231 54.840 0.051 0.000 0.759 95 L CB -0.820 41.251 42.059 0.020 0.000 0.903 95 L HN 0.451 nan 8.230 nan 0.000 0.435 96 E N 0.289 120.493 120.200 0.007 0.000 2.031 96 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 96 E C 2.171 178.772 176.600 0.001 0.000 0.994 96 E CA 1.240 57.642 56.400 0.002 0.000 0.800 96 E CB -0.167 29.557 29.700 0.039 0.000 0.752 96 E HN 0.472 nan 8.360 nan 0.000 0.447 97 G N 0.336 109.141 108.800 0.009 0.000 2.403 97 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.216 97 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.216 97 G C 1.597 176.511 174.900 0.024 0.000 1.154 97 G CA 0.740 45.840 45.100 -0.000 0.000 0.784 97 G HN 0.377 nan 8.290 nan 0.000 0.538 98 A N 0.416 123.271 122.820 0.059 0.000 1.972 98 A HA 0.091 4.411 4.320 -0.001 0.000 0.219 98 A C 2.577 180.327 177.584 0.275 0.000 1.169 98 A CA 1.991 54.091 52.037 0.104 0.000 0.635 98 A CB -0.542 18.451 19.000 -0.012 0.000 0.810 98 A HN 0.921 nan 8.150 nan 0.000 0.446 99 V N -2.048 118.006 119.914 0.232 0.000 2.951 99 V HA -0.002 4.117 4.120 -0.001 0.000 0.255 99 V C 1.914 177.988 176.094 -0.034 0.000 1.088 99 V CA 1.332 63.669 62.300 0.062 0.000 1.109 99 V CB -0.370 31.342 31.823 -0.185 0.000 0.724 99 V HN 0.243 nan 8.190 nan 0.000 0.471 100 L N 0.971 122.130 121.223 -0.106 0.000 2.141 100 L HA -0.013 4.326 4.340 -0.001 0.000 0.209 100 L C 2.258 179.055 176.870 -0.122 0.000 1.094 100 L CA 1.922 56.575 54.840 -0.312 0.000 0.763 100 L CB -1.243 40.540 42.059 -0.459 0.000 0.908 100 L HN 0.360 nan 8.230 nan 0.000 0.437 101 D N -0.383 120.025 120.400 0.013 0.000 2.116 101 D HA -0.225 4.414 4.640 -0.001 0.000 0.193 101 D C 2.320 178.719 176.300 0.165 0.000 0.998 101 D CA 1.559 55.618 54.000 0.100 0.000 0.836 101 D CB -0.006 40.852 40.800 0.096 0.000 0.951 101 D HN 0.332 nan 8.370 nan 0.000 0.449 102 I N 0.046 120.714 120.570 0.163 0.000 2.233 102 I HA -0.210 3.959 4.170 -0.001 0.000 0.243 102 I C 2.511 178.755 176.117 0.212 0.000 1.093 102 I CA 0.717 62.163 61.300 0.244 0.000 1.380 102 I CB -0.067 38.026 38.000 0.155 0.000 1.067 102 I HN -0.113 nan 8.210 nan 0.000 0.413 103 R N 0.432 120.990 120.500 0.097 0.000 2.062 103 R HA -0.143 4.197 4.340 -0.001 0.000 0.229 103 R C 2.123 178.528 176.300 0.176 0.000 1.128 103 R CA 1.769 57.924 56.100 0.093 0.000 0.960 103 R CB -0.580 29.727 30.300 0.011 0.000 0.855 103 R HN 0.230 nan 8.270 nan 0.000 0.432 104 Y N -0.318 120.010 120.300 0.047 0.000 2.516 104 Y HA 0.241 4.791 4.550 -0.000 0.000 0.291 104 Y C 2.161 178.062 175.900 0.002 0.000 1.131 104 Y CA 0.583 58.702 58.100 0.032 0.000 1.281 104 Y CB -0.987 37.498 38.460 0.042 0.000 1.013 104 Y HN 0.238 nan 8.280 nan 0.000 0.554 105 G N -0.403 108.481 108.800 0.140 0.000 2.422 105 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 105 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 105 G C 1.878 176.529 174.900 -0.415 0.000 1.146 105 G CA 1.252 46.340 45.100 -0.020 0.000 0.769 105 G HN 0.279 nan 8.290 nan 0.000 0.547 106 V N 0.870 120.550 119.914 -0.390 0.000 2.270 106 V HA -0.173 3.947 4.120 -0.001 0.000 0.245 106 V C 3.109 179.139 176.094 -0.108 0.000 1.043 106 V CA 2.229 64.319 62.300 -0.350 0.000 1.014 106 V CB -0.601 31.194 31.823 -0.047 0.000 0.645 106 V HN 0.366 nan 8.190 nan 0.000 0.447 107 S N -0.653 115.050 115.700 0.006 0.000 2.370 107 S HA -0.242 4.227 4.470 -0.001 0.000 0.226 107 S C 2.089 176.743 174.600 0.090 0.000 1.033 107 S CA 1.684 59.929 58.200 0.074 0.000 1.011 107 S CB -0.357 62.910 63.200 0.111 0.000 0.852 107 S HN 0.487 nan 8.310 nan 0.000 0.457 108 R N 0.818 121.344 120.500 0.042 0.000 2.113 108 R HA -0.132 4.207 4.340 -0.001 0.000 0.244 108 R C 2.288 178.631 176.300 0.072 0.000 1.142 108 R CA 1.891 58.019 56.100 0.047 0.000 0.953 108 R CB -0.541 29.776 30.300 0.029 0.000 0.860 108 R HN 0.631 nan 8.270 nan 0.000 0.438 109 I N -2.950 117.645 120.570 0.041 0.000 3.783 109 I HA 0.278 4.448 4.170 -0.001 0.000 0.310 109 I C 0.855 177.082 176.117 0.184 0.000 1.274 109 I CA -0.282 61.078 61.300 0.100 0.000 1.294 109 I CB 0.022 38.057 38.000 0.057 0.000 1.051 109 I HN -0.091 nan 8.210 nan 0.000 0.435 110 A N 0.641 123.518 122.820 0.095 0.000 2.292 110 A HA 0.334 4.654 4.320 -0.001 0.000 0.265 110 A C 0.528 178.106 177.584 -0.010 0.000 1.133 110 A CA 0.308 52.294 52.037 -0.085 0.000 0.807 110 A CB -0.314 18.517 19.000 -0.282 0.000 1.102 110 A HN 0.546 nan 8.150 nan 0.000 0.502 111 Y N -1.464 118.806 120.300 -0.049 0.000 4.522 111 Y HA -0.248 4.301 4.550 -0.001 0.000 0.299 111 Y C 1.315 177.227 175.900 0.021 0.000 1.035 111 Y CA 1.285 59.370 58.100 -0.025 0.000 2.036 111 Y CB -1.898 36.540 38.460 -0.036 0.000 1.132 111 Y HN 0.660 nan 8.280 nan 0.000 0.471 112 S N 1.078 116.887 115.700 0.182 0.000 2.565 112 S HA 0.348 4.818 4.470 -0.001 0.000 0.276 112 S C 1.089 175.782 174.600 0.156 0.000 1.326 112 S CA -0.196 58.095 58.200 0.151 0.000 1.045 112 S CB 1.114 64.402 63.200 0.146 0.000 0.918 112 S HN 0.269 nan 8.310 nan 0.000 0.505 113 K N 2.686 123.158 120.400 0.120 0.000 2.217 113 K HA 0.067 4.387 4.320 -0.001 0.000 0.202 113 K C 0.728 177.403 176.600 0.126 0.000 1.051 113 K CA 1.040 57.395 56.287 0.112 0.000 0.952 113 K CB -0.137 32.411 32.500 0.080 0.000 0.736 113 K HN 0.470 nan 8.250 nan 0.000 0.453 114 D N 0.525 120.992 120.400 0.112 0.000 2.338 114 D HA -0.047 4.592 4.640 -0.001 0.000 0.239 114 D C 0.997 177.363 176.300 0.110 0.000 1.095 114 D CA 0.068 54.122 54.000 0.090 0.000 0.888 114 D CB -0.288 40.548 40.800 0.060 0.000 0.899 114 D HN 0.116 nan 8.370 nan 0.000 0.525 115 F N 2.413 122.379 119.950 0.027 0.000 2.111 115 F HA -0.282 4.245 4.527 -0.001 0.000 0.300 115 F C 1.919 177.726 175.800 0.011 0.000 1.088 115 F CA 1.555 59.564 58.000 0.015 0.000 1.243 115 F CB 0.177 39.191 39.000 0.024 0.000 0.996 115 F HN -0.137 nan 8.300 nan 0.000 0.483 116 E N -0.184 119.916 120.200 -0.167 0.000 2.204 116 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 116 E C 2.199 178.662 176.600 -0.229 0.000 0.990 116 E CA 1.842 58.076 56.400 -0.278 0.000 0.821 116 E CB -0.626 29.049 29.700 -0.042 0.000 0.750 116 E HN 0.665 nan 8.360 nan 0.000 0.477 117 T N -1.627 112.843 114.554 -0.139 0.000 3.040 117 T HA 0.052 4.402 4.350 -0.001 0.000 0.252 117 T C 1.852 176.491 174.700 -0.100 0.000 1.064 117 T CA -0.172 61.873 62.100 -0.091 0.000 1.110 117 T CB 0.004 68.851 68.868 -0.035 0.000 0.921 117 T HN -0.071 nan 8.240 nan 0.000 0.480 118 L N 1.816 122.964 121.223 -0.124 0.000 2.109 118 L HA 0.197 4.537 4.340 -0.001 0.000 0.207 118 L C 2.583 179.359 176.870 -0.158 0.000 1.086 118 L CA 1.367 56.151 54.840 -0.095 0.000 0.760 118 L CB -0.950 41.082 42.059 -0.045 0.000 0.910 118 L HN 0.287 nan 8.230 nan 0.000 0.437 119 K N -0.219 119.939 120.400 -0.403 0.000 2.020 119 K HA -0.217 4.102 4.320 -0.001 0.000 0.212 119 K C 2.143 178.666 176.600 -0.128 0.000 1.050 119 K CA 2.201 58.243 56.287 -0.408 0.000 0.929 119 K CB -0.357 31.667 32.500 -0.793 0.000 0.714 119 K HN 0.228 nan 8.250 nan 0.000 0.443 120 V N 0.546 120.379 119.914 -0.135 0.000 2.515 120 V HA -0.217 3.903 4.120 -0.001 0.000 0.250 120 V C 1.720 177.796 176.094 -0.030 0.000 1.058 120 V CA 2.672 64.930 62.300 -0.070 0.000 1.064 120 V CB -0.405 31.378 31.823 -0.065 0.000 0.675 120 V HN 0.476 nan 8.190 nan 0.000 0.461 121 D N -0.971 119.423 120.400 -0.010 0.000 2.103 121 D HA -0.187 4.453 4.640 -0.001 0.000 0.199 121 D C 1.865 178.203 176.300 0.063 0.000 0.978 121 D CA 1.517 55.529 54.000 0.020 0.000 0.829 121 D CB -0.309 40.506 40.800 0.025 0.000 0.981 121 D HN 0.519 nan 8.370 nan 0.000 0.464 122 F N 0.545 120.464 119.950 -0.051 0.000 2.126 122 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 122 F C 1.704 177.489 175.800 -0.025 0.000 1.096 122 F CA 0.932 58.915 58.000 -0.030 0.000 1.255 122 F CB -0.307 38.673 39.000 -0.032 0.000 0.997 122 F HN 0.034 nan 8.300 nan 0.000 0.479 123 L N 0.386 121.516 121.223 -0.156 0.000 2.362 123 L HA -0.108 4.232 4.340 -0.001 0.000 0.219 123 L C 2.613 179.377 176.870 -0.176 0.000 1.134 123 L CA 1.788 56.490 54.840 -0.231 0.000 0.807 123 L CB -1.396 40.617 42.059 -0.076 0.000 0.927 123 L HN 0.441 nan 8.230 nan 0.000 0.447 124 S N -2.701 112.925 115.700 -0.123 0.000 2.528 124 S HA -0.015 4.455 4.470 -0.001 0.000 0.219 124 S C 1.814 176.355 174.600 -0.099 0.000 0.985 124 S CA 0.055 58.204 58.200 -0.085 0.000 0.914 124 S CB 0.012 63.183 63.200 -0.047 0.000 0.776 124 S HN 0.369 nan 8.310 nan 0.000 0.526 125 K N 0.756 121.065 120.400 -0.151 0.000 2.242 125 K HA 0.330 4.650 4.320 -0.001 0.000 0.200 125 K C 1.910 178.398 176.600 -0.187 0.000 1.050 125 K CA 0.248 56.454 56.287 -0.134 0.000 0.981 125 K CB -0.273 32.170 32.500 -0.095 0.000 0.795 125 K HN 0.231 nan 8.250 nan 0.000 0.477 126 L N 1.519 122.533 121.223 -0.349 0.000 2.021 126 L HA -0.185 4.155 4.340 -0.001 0.000 0.215 126 L C -0.921 175.855 176.870 -0.157 0.000 1.074 126 L CA 1.981 56.611 54.840 -0.352 0.000 0.760 126 L CB -0.917 40.855 42.059 -0.479 0.000 0.889 126 L HN 0.093 nan 8.230 nan 0.000 0.433 127 P HA -0.189 nan 4.420 nan 0.000 0.217 127 P C 1.324 178.658 177.300 0.056 0.000 1.150 127 P CA 1.201 64.375 63.100 0.123 0.000 0.832 127 P CB -0.021 31.779 31.700 0.167 0.000 0.787 128 E N -0.691 119.504 120.200 -0.008 0.000 2.150 128 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 128 E C 1.755 178.309 176.600 -0.077 0.000 0.985 128 E CA 1.039 57.424 56.400 -0.025 0.000 0.814 128 E CB -0.291 29.390 29.700 -0.032 0.000 0.752 128 E HN 0.216 nan 8.360 nan 0.000 0.466 129 M N -0.105 119.440 119.600 -0.092 0.000 2.123 129 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 129 M C 2.242 178.484 176.300 -0.097 0.000 1.069 129 M CA 0.733 55.981 55.300 -0.086 0.000 1.133 129 M CB -0.159 32.423 32.600 -0.029 0.000 1.356 129 M HN 0.116 nan 8.290 nan 0.000 0.415 130 L N 0.860 121.967 121.223 -0.194 0.000 2.012 130 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 130 L C 2.460 179.009 176.870 -0.536 0.000 1.073 130 L CA 1.835 56.401 54.840 -0.456 0.000 0.748 130 L CB -0.967 40.573 42.059 -0.865 0.000 0.891 130 L HN 0.269 nan 8.230 nan 0.000 0.431 131 K N -0.754 119.446 120.400 -0.334 0.000 2.103 131 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 131 K C 2.076 178.612 176.600 -0.107 0.000 1.048 131 K CA 1.597 57.858 56.287 -0.043 0.000 0.930 131 K CB -0.119 32.448 32.500 0.112 0.000 0.716 131 K HN 0.282 nan 8.250 nan 0.000 0.444 132 M N -0.358 119.123 119.600 -0.199 0.000 2.108 132 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 132 M C 1.898 177.972 176.300 -0.375 0.000 1.066 132 M CA 1.728 56.844 55.300 -0.307 0.000 1.107 132 M CB -0.309 32.025 32.600 -0.443 0.000 1.356 132 M HN 0.044 nan 8.290 nan 0.000 0.406 133 F N -0.027 119.810 119.950 -0.188 0.000 2.234 133 F HA -0.114 4.412 4.527 -0.001 0.000 0.296 133 F C 2.486 178.168 175.800 -0.196 0.000 1.089 133 F CA 1.341 59.210 58.000 -0.217 0.000 1.343 133 F CB -0.651 38.179 39.000 -0.282 0.000 1.040 133 F HN 0.130 nan 8.300 nan 0.000 0.498 134 E N 0.709 120.896 120.200 -0.022 0.000 2.077 134 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 134 E C 1.669 178.267 176.600 -0.004 0.000 0.989 134 E CA 1.831 58.238 56.400 0.012 0.000 0.800 134 E CB -0.303 29.466 29.700 0.115 0.000 0.746 134 E HN 0.198 nan 8.360 nan 0.000 0.452 135 D N -0.467 119.919 120.400 -0.024 0.000 2.178 135 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 135 D C 1.945 178.218 176.300 -0.045 0.000 0.974 135 D CA 0.837 54.814 54.000 -0.038 0.000 0.841 135 D CB -0.207 40.567 40.800 -0.043 0.000 0.953 135 D HN 0.051 nan 8.370 nan 0.000 0.478 136 R N 0.736 121.202 120.500 -0.057 0.000 2.115 136 R HA 0.025 4.365 4.340 -0.001 0.000 0.230 136 R C 1.901 178.191 176.300 -0.016 0.000 1.111 136 R CA 0.808 56.885 56.100 -0.039 0.000 0.976 136 R CB -0.595 29.674 30.300 -0.053 0.000 0.870 136 R HN 0.177 nan 8.270 nan 0.000 0.445 137 L N -0.551 120.655 121.223 -0.030 0.000 2.591 137 L HA 0.008 4.347 4.340 -0.001 0.000 0.228 137 L C 1.706 178.550 176.870 -0.043 0.000 1.133 137 L CA -0.161 54.663 54.840 -0.028 0.000 0.880 137 L CB -0.059 41.974 42.059 -0.044 0.000 1.033 137 L HN 0.295 nan 8.230 nan 0.000 0.450 138 C N -0.535 118.715 119.300 -0.083 0.000 2.422 138 C HA -0.138 4.322 4.460 -0.001 0.000 0.279 138 C C 2.283 177.075 174.990 -0.331 0.000 1.305 138 C CA 0.702 59.590 59.018 -0.217 0.000 1.757 138 C CB -0.783 26.790 27.740 -0.279 0.000 1.962 138 C HN 0.542 nan 8.230 nan 0.000 0.499 139 H N -0.758 118.308 119.070 -0.006 0.000 2.893 139 H HA 0.243 4.799 4.556 0.000 0.000 0.270 139 H C 0.215 175.538 175.328 -0.008 0.000 1.095 139 H CA 0.209 56.254 56.048 -0.006 0.000 1.186 139 H CB 0.322 30.081 29.762 -0.005 0.000 1.562 139 H HN 0.527 nan 8.280 nan 0.000 0.536 140 K N 0.265 120.709 120.400 0.073 0.000 2.156 140 K HA 0.289 4.608 4.320 -0.001 0.000 0.250 140 K C 0.586 177.175 176.600 -0.018 0.000 0.955 140 K CA -0.449 55.863 56.287 0.043 0.000 0.855 140 K CB 2.185 34.717 32.500 0.053 0.000 1.101 140 K HN -0.182 nan 8.250 nan 0.000 0.434 141 T N 0.582 115.085 114.554 -0.086 0.000 2.809 141 T HA -0.024 4.326 4.350 -0.001 0.000 0.260 141 T C 0.151 174.578 174.700 -0.455 0.000 1.039 141 T CA 1.366 63.278 62.100 -0.313 0.000 1.141 141 T CB -0.107 68.468 68.868 -0.488 0.000 0.869 141 T HN 0.372 nan 8.240 nan 0.000 0.437 142 Y N -0.874 119.486 120.300 0.101 0.000 2.650 142 Y HA 0.481 5.031 4.550 -0.001 0.000 0.331 142 Y C 0.791 176.740 175.900 0.081 0.000 1.082 142 Y CA -1.646 56.541 58.100 0.145 0.000 1.171 142 Y CB 0.323 38.805 38.460 0.037 0.000 1.326 142 Y HN -0.257 nan 8.280 nan 0.000 0.513 143 L N 1.075 122.437 121.223 0.231 0.000 2.131 143 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 143 L C 1.077 177.987 176.870 0.065 0.000 1.092 143 L CA 1.826 56.706 54.840 0.065 0.000 0.759 143 L CB -0.824 41.236 42.059 0.000 0.000 0.903 143 L HN 0.638 nan 8.230 nan 0.000 0.435 144 N N -0.784 117.966 118.700 0.084 0.000 2.275 144 N HA 0.355 5.094 4.740 -0.001 0.000 0.236 144 N C 0.425 175.993 175.510 0.097 0.000 1.154 144 N CA 0.626 53.714 53.050 0.062 0.000 0.866 144 N CB 0.550 39.054 38.487 0.030 0.000 1.093 144 N HN 0.356 nan 8.380 nan 0.000 0.515 145 G N -0.043 108.839 108.800 0.135 0.000 2.436 145 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.205 145 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.205 145 G C -0.512 174.505 174.900 0.196 0.000 1.188 145 G CA -0.089 45.091 45.100 0.134 0.000 1.267 145 G HN 0.231 nan 8.290 nan 0.000 0.536 146 D N 1.225 121.772 120.400 0.244 0.000 2.369 146 D HA 0.242 4.881 4.640 -0.001 0.000 0.211 146 D C 0.301 176.837 176.300 0.393 0.000 1.077 146 D CA 0.470 54.641 54.000 0.284 0.000 0.842 146 D CB 0.127 41.081 40.800 0.257 0.000 0.947 146 D HN 0.436 nan 8.370 nan 0.000 0.509 147 H N -0.075 119.132 119.070 0.228 0.000 2.637 147 H HA 0.259 4.815 4.556 -0.000 0.000 0.363 147 H C -0.377 174.907 175.328 -0.072 0.000 1.131 147 H CA -0.745 55.365 56.048 0.104 0.000 1.183 147 H CB 2.710 32.510 29.762 0.063 0.000 1.637 147 H HN -0.264 nan 8.280 nan 0.000 0.531 148 V N 3.842 123.529 119.914 -0.378 0.000 2.540 148 V HA -0.034 4.086 4.120 -0.001 0.000 0.297 148 V C 0.709 176.614 176.094 -0.316 0.000 1.024 148 V CA 0.607 62.495 62.300 -0.687 0.000 1.105 148 V CB 0.644 31.866 31.823 -1.002 0.000 0.938 148 V HN 0.830 nan 8.190 nan 0.000 0.482 149 T N 1.829 116.223 114.554 -0.267 0.000 2.940 149 T HA 0.374 4.723 4.350 -0.001 0.000 0.288 149 T C 1.237 175.834 174.700 -0.171 0.000 1.045 149 T CA -0.159 61.856 62.100 -0.142 0.000 1.018 149 T CB 1.217 70.014 68.868 -0.119 0.000 1.151 149 T HN 0.775 nan 8.240 nan 0.000 0.529 150 H N -0.695 118.363 119.070 -0.020 0.000 2.422 150 H HA -0.014 4.542 4.556 -0.001 0.000 0.298 150 H C -1.413 173.914 175.328 -0.003 0.000 1.098 150 H CA 1.448 57.524 56.048 0.047 0.000 1.315 150 H CB -2.275 27.509 29.762 0.037 0.000 1.382 150 H HN 0.386 nan 8.280 nan 0.000 0.523 151 P HA -0.106 nan 4.420 nan 0.000 0.218 151 P C 1.407 178.614 177.300 -0.155 0.000 1.148 151 P CA 1.589 64.547 63.100 -0.237 0.000 0.822 151 P CB 0.024 31.576 31.700 -0.248 0.000 0.784 152 D N -1.270 119.006 120.400 -0.207 0.000 2.123 152 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 152 D C 1.613 177.795 176.300 -0.195 0.000 0.992 152 D CA 1.273 55.184 54.000 -0.149 0.000 0.833 152 D CB -0.524 40.008 40.800 -0.446 0.000 0.954 152 D HN 0.197 nan 8.370 nan 0.000 0.455 153 F N 0.455 120.408 119.950 0.005 0.000 2.293 153 F HA 0.063 4.590 4.527 -0.000 0.000 0.297 153 F C 2.531 178.383 175.800 0.086 0.000 1.089 153 F CA 0.437 58.452 58.000 0.025 0.000 1.377 153 F CB -0.535 38.429 39.000 -0.060 0.000 1.051 153 F HN -0.117 nan 8.300 nan 0.000 0.511 154 M N -0.727 118.969 119.600 0.159 0.000 2.117 154 M HA -0.209 4.271 4.480 -0.001 0.000 0.262 154 M C 2.337 178.647 176.300 0.017 0.000 1.065 154 M CA 1.562 56.906 55.300 0.074 0.000 1.114 154 M CB -0.603 32.005 32.600 0.013 0.000 1.361 154 M HN 0.164 nan 8.290 nan 0.000 0.408 155 L N -0.934 120.262 121.223 -0.046 0.000 2.141 155 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 155 L C 2.576 179.498 176.870 0.087 0.000 1.094 155 L CA 1.384 56.132 54.840 -0.154 0.000 0.763 155 L CB -0.410 41.415 42.059 -0.390 0.000 0.908 155 L HN 0.281 nan 8.230 nan 0.000 0.437 156 Y N 1.011 121.401 120.300 0.151 0.000 2.181 156 Y HA -0.355 4.195 4.550 -0.001 0.000 0.288 156 Y C 2.270 178.248 175.900 0.130 0.000 1.146 156 Y CA 2.277 60.479 58.100 0.171 0.000 1.164 156 Y CB -0.225 38.321 38.460 0.142 0.000 0.982 156 Y HN 0.402 nan 8.280 nan 0.000 0.515 157 D N -0.290 120.194 120.400 0.140 0.000 2.117 157 D HA -0.171 4.468 4.640 -0.001 0.000 0.198 157 D C 2.183 178.487 176.300 0.007 0.000 0.982 157 D CA 1.448 55.486 54.000 0.063 0.000 0.828 157 D CB -0.326 40.562 40.800 0.147 0.000 0.967 157 D HN 0.394 nan 8.370 nan 0.000 0.464 158 A N 0.375 123.195 122.820 0.000 0.000 1.883 158 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 158 A C 2.407 179.988 177.584 -0.005 0.000 1.186 158 A CA 1.343 53.381 52.037 0.001 0.000 0.624 158 A CB -1.007 17.965 19.000 -0.047 0.000 0.822 158 A HN 0.386 nan 8.150 nan 0.000 0.444 159 L N -0.604 120.582 121.223 -0.062 0.000 2.079 159 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 159 L C 2.418 179.257 176.870 -0.051 0.000 1.081 159 L CA 1.799 56.607 54.840 -0.053 0.000 0.752 159 L CB -0.703 41.319 42.059 -0.061 0.000 0.896 159 L HN 0.482 nan 8.230 nan 0.000 0.433 160 D N -0.203 120.112 120.400 -0.141 0.000 2.123 160 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 160 D C 2.077 178.495 176.300 0.196 0.000 0.992 160 D CA 1.145 55.114 54.000 -0.051 0.000 0.833 160 D CB 0.174 40.901 40.800 -0.121 0.000 0.954 160 D HN 0.021 nan 8.370 nan 0.000 0.455 161 V N 0.163 120.194 119.914 0.196 0.000 2.302 161 V HA -0.159 3.960 4.120 -0.001 0.000 0.243 161 V C 2.618 178.946 176.094 0.389 0.000 1.036 161 V CA 1.529 64.014 62.300 0.309 0.000 1.020 161 V CB -0.287 31.641 31.823 0.175 0.000 0.657 161 V HN 0.364 nan 8.190 nan 0.000 0.453 162 V N -2.183 117.892 119.914 0.269 0.000 3.078 162 V HA -0.102 4.018 4.120 -0.001 0.000 0.265 162 V C 2.180 178.407 176.094 0.221 0.000 1.122 162 V CA 1.352 63.809 62.300 0.261 0.000 1.141 162 V CB -0.733 31.208 31.823 0.197 0.000 0.735 162 V HN 0.379 nan 8.190 nan 0.000 0.498 163 L N -0.787 120.544 121.223 0.180 0.000 2.313 163 L HA 0.191 4.531 4.340 -0.001 0.000 0.214 163 L C 2.266 179.195 176.870 0.100 0.000 1.119 163 L CA 1.427 56.315 54.840 0.081 0.000 0.809 163 L CB -1.091 40.955 42.059 -0.022 0.000 0.933 163 L HN 0.372 nan 8.230 nan 0.000 0.449 164 Y N -1.816 118.660 120.300 0.294 0.000 2.314 164 Y HA -0.167 4.382 4.550 -0.001 0.000 0.293 164 Y C 2.538 178.730 175.900 0.486 0.000 1.129 164 Y CA 1.360 59.694 58.100 0.390 0.000 1.201 164 Y CB -0.210 38.529 38.460 0.464 0.000 0.999 164 Y HN 0.138 nan 8.280 nan 0.000 0.541 165 M N -0.499 119.441 119.600 0.567 0.000 2.236 165 M HA -0.051 4.429 4.480 -0.001 0.000 0.266 165 M C -0.533 175.857 176.300 0.151 0.000 1.070 165 M CA 1.538 56.937 55.300 0.165 0.000 1.137 165 M CB 0.549 33.028 32.600 -0.201 0.000 1.378 165 M HN 0.072 nan 8.290 nan 0.000 0.426 166 D N -0.884 119.603 120.400 0.145 0.000 2.470 166 D HA 0.268 4.908 4.640 -0.001 0.000 0.233 166 D C -2.475 173.873 176.300 0.080 0.000 1.372 166 D CA -1.603 52.455 54.000 0.096 0.000 0.994 166 D CB 1.427 42.264 40.800 0.063 0.000 1.377 166 D HN -0.111 nan 8.370 nan 0.000 0.586 167 P HA 0.023 nan 4.420 nan 0.000 0.228 167 P C 1.032 178.349 177.300 0.028 0.000 1.151 167 P CA 1.006 64.125 63.100 0.031 0.000 0.770 167 P CB 0.116 31.828 31.700 0.020 0.000 0.786 168 M N -2.213 117.408 119.600 0.035 0.000 2.333 168 M HA 0.065 4.545 4.480 -0.001 0.000 0.257 168 M C 1.559 177.888 176.300 0.047 0.000 1.078 168 M CA 0.153 55.470 55.300 0.029 0.000 1.005 168 M CB -0.318 32.292 32.600 0.016 0.000 1.444 168 M HN 0.087 nan 8.290 nan 0.000 0.496 169 C N -0.350 118.992 119.300 0.070 0.000 2.437 169 C HA 0.015 4.475 4.460 -0.001 0.000 0.283 169 C C 1.938 177.056 174.990 0.213 0.000 1.424 169 C CA 0.177 59.263 59.018 0.113 0.000 1.782 169 C CB -1.387 26.407 27.740 0.090 0.000 1.833 169 C HN 0.559 nan 8.230 nan 0.000 0.532 170 L N 0.323 121.650 121.223 0.173 0.000 2.554 170 L HA 0.185 4.525 4.340 -0.001 0.000 0.225 170 L C 0.177 177.139 176.870 0.154 0.000 1.104 170 L CA 0.062 55.054 54.840 0.254 0.000 0.866 170 L CB -0.563 41.590 42.059 0.158 0.000 1.047 170 L HN 0.194 nan 8.230 nan 0.000 0.468 171 D N 1.154 121.585 120.400 0.052 0.000 2.533 171 D HA 0.209 4.848 4.640 -0.001 0.000 0.236 171 D C 1.113 177.334 176.300 -0.131 0.000 1.137 171 D CA 1.138 55.124 54.000 -0.023 0.000 0.867 171 D CB 1.214 41.993 40.800 -0.035 0.000 1.170 171 D HN 0.228 nan 8.370 nan 0.000 0.474 172 A N 1.804 124.500 122.820 -0.207 0.000 3.688 172 A HA -0.235 4.085 4.320 -0.001 0.000 0.233 172 A C 0.350 177.554 177.584 -0.633 0.000 0.905 172 A CA 0.230 51.984 52.037 -0.471 0.000 1.744 172 A CB -1.931 16.578 19.000 -0.819 0.000 0.863 172 A HN 0.343 nan 8.150 nan 0.000 0.743 173 F N 0.633 120.579 119.950 -0.007 0.000 2.449 173 F HA 0.396 4.922 4.527 -0.001 0.000 0.344 173 F C -1.010 174.793 175.800 0.004 0.000 1.180 173 F CA -1.430 56.568 58.000 -0.003 0.000 1.209 173 F CB 1.163 40.164 39.000 0.001 0.000 1.440 173 F HN 0.066 nan 8.300 nan 0.000 0.526 174 P HA -0.171 nan 4.420 nan 0.000 0.219 174 P C 1.442 178.795 177.300 0.087 0.000 1.150 174 P CA 1.219 64.365 63.100 0.076 0.000 0.814 174 P CB 0.592 32.309 31.700 0.028 0.000 0.787 175 K N -0.660 119.795 120.400 0.091 0.000 2.097 175 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 175 K C 2.094 178.762 176.600 0.114 0.000 1.050 175 K CA 0.772 57.105 56.287 0.077 0.000 0.938 175 K CB -1.156 31.372 32.500 0.046 0.000 0.718 175 K HN 0.022 nan 8.250 nan 0.000 0.442 176 L N -0.074 121.219 121.223 0.116 0.000 2.056 176 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 176 L C 1.991 178.967 176.870 0.176 0.000 1.078 176 L CA 1.316 56.221 54.840 0.108 0.000 0.749 176 L CB -0.728 41.363 42.059 0.054 0.000 0.901 176 L HN -0.062 nan 8.230 nan 0.000 0.433 177 V N -1.390 118.612 119.914 0.146 0.000 2.332 177 V HA -0.363 3.757 4.120 -0.001 0.000 0.248 177 V C 2.614 178.779 176.094 0.118 0.000 1.055 177 V CA 1.865 64.239 62.300 0.122 0.000 1.038 177 V CB -0.763 31.115 31.823 0.091 0.000 0.651 177 V HN 0.524 nan 8.190 nan 0.000 0.450 178 C N -0.684 118.682 119.300 0.110 0.000 2.466 178 C HA -0.095 4.365 4.460 -0.001 0.000 0.278 178 C C 2.566 177.622 174.990 0.110 0.000 1.288 178 C CA 0.778 59.845 59.018 0.081 0.000 1.722 178 C CB -1.166 26.607 27.740 0.056 0.000 2.017 178 C HN 0.672 nan 8.230 nan 0.000 0.488 179 F N 2.364 122.320 119.950 0.011 0.000 2.161 179 F HA -0.184 4.343 4.527 -0.001 0.000 0.300 179 F C 2.375 178.224 175.800 0.081 0.000 1.089 179 F CA 2.170 60.180 58.000 0.016 0.000 1.282 179 F CB -0.388 38.615 39.000 0.005 0.000 1.010 179 F HN 0.145 nan 8.300 nan 0.000 0.485 180 K N 0.663 121.191 120.400 0.212 0.000 2.025 180 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 180 K C 1.999 178.670 176.600 0.118 0.000 1.049 180 K CA 1.729 58.145 56.287 0.215 0.000 0.933 180 K CB -0.131 32.500 32.500 0.218 0.000 0.714 180 K HN 0.278 nan 8.250 nan 0.000 0.438 181 K N 0.181 120.623 120.400 0.069 0.000 2.211 181 K HA -0.141 4.179 4.320 -0.001 0.000 0.203 181 K C 2.276 178.859 176.600 -0.029 0.000 1.050 181 K CA 1.038 57.344 56.287 0.032 0.000 0.945 181 K CB -0.115 32.402 32.500 0.028 0.000 0.732 181 K HN 0.135 nan 8.250 nan 0.000 0.451 182 R N 0.976 121.429 120.500 -0.079 0.000 2.092 182 R HA -0.058 4.282 4.340 -0.001 0.000 0.231 182 R C 2.057 178.271 176.300 -0.144 0.000 1.119 182 R CA 0.916 56.950 56.100 -0.111 0.000 0.970 182 R CB 0.070 30.274 30.300 -0.160 0.000 0.864 182 R HN 0.081 nan 8.270 nan 0.000 0.440 183 I N 1.162 121.565 120.570 -0.278 0.000 2.286 183 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 183 I C 1.645 177.609 176.117 -0.254 0.000 1.104 183 I CA 1.441 62.535 61.300 -0.343 0.000 1.397 183 I CB -0.915 36.719 38.000 -0.609 0.000 1.072 183 I HN 0.250 nan 8.210 nan 0.000 0.417 184 E N 0.917 120.999 120.200 -0.197 0.000 2.338 184 E HA -0.070 4.280 4.350 -0.001 0.000 0.197 184 E C 1.794 178.357 176.600 -0.062 0.000 1.007 184 E CA 0.852 57.181 56.400 -0.118 0.000 0.849 184 E CB -0.038 29.651 29.700 -0.019 0.000 0.774 184 E HN 0.411 nan 8.360 nan 0.000 0.506 185 A N 0.794 123.585 122.820 -0.048 0.000 2.302 185 A HA 0.135 4.454 4.320 -0.001 0.000 0.219 185 A C 0.674 178.254 177.584 -0.007 0.000 1.243 185 A CA -0.181 51.844 52.037 -0.021 0.000 0.856 185 A CB -0.189 18.801 19.000 -0.016 0.000 0.893 185 A HN 0.061 nan 8.150 nan 0.000 0.491 186 I N 0.457 121.025 120.570 -0.005 0.000 2.416 186 I HA 0.138 4.308 4.170 -0.001 0.000 0.288 186 I C -1.566 174.569 176.117 0.030 0.000 1.051 186 I CA -1.828 59.495 61.300 0.040 0.000 1.375 186 I CB 1.712 39.763 38.000 0.086 0.000 1.407 186 I HN 0.037 nan 8.210 nan 0.000 0.516 187 P HA -0.159 nan 4.420 nan 0.000 0.220 187 P C 0.954 178.259 177.300 0.009 0.000 1.148 187 P CA 1.097 64.203 63.100 0.010 0.000 0.803 187 P CB 0.211 31.913 31.700 0.003 0.000 0.782 188 Q N -1.367 118.439 119.800 0.011 0.000 2.172 188 Q HA -0.044 4.296 4.340 -0.001 0.000 0.200 188 Q C 1.936 177.948 176.000 0.021 0.000 0.964 188 Q CA 1.061 56.863 55.803 -0.001 0.000 0.855 188 Q CB -0.777 27.937 28.738 -0.040 0.000 0.918 188 Q HN 0.223 nan 8.270 nan 0.000 0.444 189 I N 0.493 121.074 120.570 0.018 0.000 2.277 189 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 189 I C 1.827 177.947 176.117 0.005 0.000 1.094 189 I CA 1.289 62.590 61.300 0.002 0.000 1.393 189 I CB -1.168 36.802 38.000 -0.050 0.000 1.078 189 I HN 0.252 nan 8.210 nan 0.000 0.417 190 D N 1.175 121.567 120.400 -0.013 0.000 2.106 190 D HA -0.278 4.362 4.640 -0.001 0.000 0.191 190 D C 2.268 178.563 176.300 -0.009 0.000 0.997 190 D CA 1.851 55.838 54.000 -0.022 0.000 0.834 190 D CB 0.039 40.831 40.800 -0.014 0.000 0.956 190 D HN 0.142 nan 8.370 nan 0.000 0.448 191 K N -1.319 119.092 120.400 0.017 0.000 2.020 191 K HA -0.260 4.059 4.320 -0.001 0.000 0.212 191 K C 2.298 178.936 176.600 0.063 0.000 1.050 191 K CA 1.550 57.856 56.287 0.032 0.000 0.929 191 K CB -0.527 31.996 32.500 0.039 0.000 0.714 191 K HN 0.273 nan 8.250 nan 0.000 0.443 192 Y N 1.388 121.664 120.300 -0.039 0.000 2.165 192 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 192 Y C 1.634 177.495 175.900 -0.064 0.000 1.155 192 Y CA 1.495 59.583 58.100 -0.020 0.000 1.164 192 Y CB -0.143 38.309 38.460 -0.015 0.000 0.978 192 Y HN 0.061 nan 8.280 nan 0.000 0.513 193 L N -0.139 120.962 121.223 -0.203 0.000 2.465 193 L HA -0.131 4.209 4.340 -0.001 0.000 0.224 193 L C 1.831 178.506 176.870 -0.325 0.000 1.145 193 L CA 1.168 55.673 54.840 -0.558 0.000 0.834 193 L CB -0.319 41.478 42.059 -0.436 0.000 0.944 193 L HN 0.161 nan 8.230 nan 0.000 0.451 194 K N -1.099 119.217 120.400 -0.139 0.000 2.354 194 K HA 0.092 4.411 4.320 -0.001 0.000 0.194 194 K C 1.055 177.641 176.600 -0.023 0.000 1.038 194 K CA -0.176 56.079 56.287 -0.054 0.000 1.052 194 K CB 0.616 33.100 32.500 -0.026 0.000 0.861 194 K HN 0.010 nan 8.250 nan 0.000 0.535 195 S N 0.677 116.350 115.700 -0.044 0.000 2.572 195 S HA -0.037 4.432 4.470 -0.001 0.000 0.267 195 S C 1.370 175.969 174.600 -0.001 0.000 1.361 195 S CA -0.099 58.090 58.200 -0.018 0.000 1.009 195 S CB 0.762 63.942 63.200 -0.032 0.000 0.888 195 S HN 0.373 nan 8.310 nan 0.000 0.553 196 S N 2.845 118.552 115.700 0.012 0.000 2.406 196 S HA -0.017 4.453 4.470 -0.001 0.000 0.228 196 S C 1.361 175.970 174.600 0.015 0.000 1.020 196 S CA 0.582 58.793 58.200 0.019 0.000 0.965 196 S CB -0.323 62.889 63.200 0.021 0.000 0.798 196 S HN 0.766 nan 8.310 nan 0.000 0.488 197 K N 0.258 120.669 120.400 0.018 0.000 2.365 197 K HA 0.060 4.379 4.320 -0.001 0.000 0.199 197 K C 0.255 176.831 176.600 -0.041 0.000 1.045 197 K CA 0.189 56.507 56.287 0.052 0.000 0.962 197 K CB -0.183 32.440 32.500 0.205 0.000 0.759 197 K HN 0.505 nan 8.250 nan 0.000 0.469 198 Y N 1.850 121.928 120.300 -0.369 0.000 2.411 198 Y HA 0.121 4.670 4.550 -0.000 0.000 0.333 198 Y C -0.111 175.716 175.900 -0.123 0.000 1.186 198 Y CA -0.723 57.103 58.100 -0.457 0.000 1.381 198 Y CB 0.378 38.517 38.460 -0.534 0.000 1.273 198 Y HN -0.117 nan 8.280 nan 0.000 0.546 199 I N 7.181 127.397 120.570 -0.590 0.000 2.337 199 I HA 0.288 4.458 4.170 -0.001 0.000 0.285 199 I C 0.693 176.317 176.117 -0.823 0.000 1.041 199 I CA -0.199 60.831 61.300 -0.449 0.000 1.199 199 I CB 1.211 39.115 38.000 -0.159 0.000 1.370 199 I HN 0.893 nan 8.210 nan 0.000 0.470 200 A N 7.659 130.043 122.820 -0.726 0.000 2.072 200 A HA 0.046 4.366 4.320 -0.001 0.000 0.216 200 A C 0.450 178.014 177.584 -0.034 0.000 1.156 200 A CA 0.639 52.411 52.037 -0.442 0.000 0.701 200 A CB 0.330 19.276 19.000 -0.091 0.000 0.816 200 A HN 0.746 nan 8.150 nan 0.000 0.458 201 W N -0.078 121.070 121.300 -0.253 0.000 3.275 201 W HA 0.376 5.036 4.660 -0.001 0.000 0.306 201 W C -3.135 173.239 176.519 -0.241 0.000 1.259 201 W CA -1.464 55.728 57.345 -0.255 0.000 1.194 201 W CB 1.156 30.487 29.460 -0.215 0.000 1.375 201 W HN -0.098 nan 8.180 nan 0.000 0.564 202 P HA 0.099 nan 4.420 nan 0.000 0.274 202 P C 0.410 177.029 177.300 -1.136 0.000 1.246 202 P CA -0.146 62.110 63.100 -1.407 0.000 0.795 202 P CB 1.542 32.588 31.700 -1.091 0.000 1.006 203 L N -0.680 119.697 121.223 -1.411 0.000 2.102 203 L HA 0.046 4.385 4.340 -0.001 0.000 0.202 203 L C 1.638 178.133 176.870 -0.624 0.000 1.076 203 L CA 1.842 56.142 54.840 -0.899 0.000 0.761 203 L CB -0.999 40.427 42.059 -1.055 0.000 0.921 203 L HN 0.377 nan 8.230 nan 0.000 0.444 204 Q N -1.139 118.234 119.800 -0.711 0.000 2.427 204 Q HA 0.437 4.776 4.340 -0.001 0.000 0.232 204 Q C 0.054 175.706 176.000 -0.581 0.000 1.018 204 Q CA -0.447 55.052 55.803 -0.508 0.000 0.965 204 Q CB 0.026 28.414 28.738 -0.583 0.000 1.232 204 Q HN 0.181 nan 8.270 nan 0.000 0.510 205 G N -0.010 108.559 108.800 -0.386 0.000 2.491 205 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.238 205 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.238 205 G C 0.427 175.105 174.900 -0.370 0.000 1.277 205 G CA -0.425 44.376 45.100 -0.498 0.000 0.851 205 G HN 0.608 nan 8.290 nan 0.000 0.573 206 W N 0.287 121.427 121.300 -0.266 0.000 2.389 206 W HA -0.131 4.529 4.660 -0.000 0.000 0.267 206 W C 2.090 178.519 176.519 -0.150 0.000 1.219 206 W CA 0.980 58.205 57.345 -0.200 0.000 1.189 206 W CB -0.194 29.176 29.460 -0.150 0.000 1.129 206 W HN 0.693 nan 8.180 nan 0.000 0.581 207 Q N 0.348 120.223 119.800 0.126 0.000 2.320 207 Q HA 0.247 4.586 4.340 -0.001 0.000 0.201 207 Q C 0.697 176.709 176.000 0.020 0.000 0.910 207 Q CA 0.343 56.198 55.803 0.086 0.000 0.946 207 Q CB -0.643 28.164 28.738 0.115 0.000 1.062 207 Q HN -0.005 nan 8.270 nan 0.000 0.503 208 A N 0.896 123.587 122.820 -0.215 0.000 2.366 208 A HA 0.316 4.636 4.320 -0.001 0.000 0.249 208 A C 0.906 178.297 177.584 -0.322 0.000 1.084 208 A CA 0.136 51.844 52.037 -0.549 0.000 0.794 208 A CB 0.415 18.784 19.000 -1.052 0.000 1.034 208 A HN 0.272 nan 8.150 nan 0.000 0.491 209 T N 0.219 114.586 114.554 -0.313 0.000 2.985 209 T HA 0.088 4.438 4.350 -0.001 0.000 0.266 209 T C 0.089 174.560 174.700 -0.382 0.000 1.076 209 T CA 1.327 63.290 62.100 -0.229 0.000 1.135 209 T CB -0.314 68.489 68.868 -0.108 0.000 0.890 209 T HN 0.504 nan 8.240 nan 0.000 0.480 210 F N 0.066 119.564 119.950 -0.754 0.000 2.546 210 F HA 0.584 5.110 4.527 -0.001 0.000 0.320 210 F C 0.933 176.445 175.800 -0.479 0.000 1.076 210 F CA -0.693 56.867 58.000 -0.733 0.000 0.928 210 F CB 1.377 39.644 39.000 -1.222 0.000 1.189 210 F HN 0.186 nan 8.300 nan 0.000 0.465 211 G N 2.499 110.577 108.800 -1.203 0.000 2.175 211 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.265 211 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.265 211 G C 0.398 174.701 174.900 -0.995 0.000 0.979 211 G CA 0.395 44.711 45.100 -1.307 0.000 0.663 211 G HN 1.348 nan 8.290 nan 0.000 0.533 212 G N -1.184 107.309 108.800 -0.512 0.000 2.736 212 G HA2 0.781 4.741 3.960 -0.001 0.000 0.229 212 G HA3 0.781 4.741 3.960 -0.001 0.000 0.229 212 G C 1.240 176.174 174.900 0.057 0.000 1.380 212 G CA 0.934 45.842 45.100 -0.320 0.000 1.040 212 G HN 1.878 nan 8.290 nan 0.000 0.568 213 G N -0.312 108.567 108.800 0.132 0.000 2.598 213 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.269 213 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.269 213 G C -0.301 174.847 174.900 0.414 0.000 1.289 213 G CA 0.510 45.755 45.100 0.242 0.000 0.926 213 G HN 1.020 nan 8.290 nan 0.000 0.567 214 D N 0.174 120.764 120.400 0.315 0.000 2.943 214 D HA 0.574 5.213 4.640 -0.001 0.000 0.347 214 D C 0.716 176.966 176.300 -0.083 0.000 1.305 214 D CA 0.926 55.104 54.000 0.295 0.000 0.870 214 D CB -0.609 40.311 40.800 0.201 0.000 1.081 214 D HN 1.166 nan 8.370 nan 0.000 0.492 215 H N -0.755 117.992 119.070 -0.538 0.000 3.117 215 H HA 0.723 5.279 4.556 -0.001 0.000 0.288 215 H C -2.489 172.027 175.328 -1.354 0.000 1.604 215 H CA -2.230 53.347 56.048 -0.786 0.000 1.488 215 H CB -0.909 28.665 29.762 -0.313 0.000 1.813 215 H HN -0.108 nan 8.280 nan 0.000 0.817 216 P HA -0.055 nan 4.420 nan 0.000 0.264 216 P C -2.186 174.941 177.300 -0.290 0.000 1.139 216 P CA -0.088 62.715 63.100 -0.495 0.000 0.754 216 P CB -0.164 31.413 31.700 -0.205 0.000 0.737 217 P HA 0.052 nan 4.420 nan 0.000 0.272 217 P C -0.917 176.599 177.300 0.360 0.000 1.243 217 P CA 0.284 63.604 63.100 0.365 0.000 0.803 217 P CB 0.177 32.174 31.700 0.494 0.000 0.974 218 K N 0.000 120.788 120.400 0.647 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 218 K CA 0.000 56.710 56.287 0.705 0.000 0.838 218 K CB 0.000 32.757 32.500 0.429 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543