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 1gtb_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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 S N 2.968 118.686 115.700 0.031 0.000 2.563 2 S HA 0.285 4.755 4.470 -0.001 0.000 0.294 2 S C -2.152 172.465 174.600 0.029 0.000 1.279 2 S CA -0.422 57.805 58.200 0.044 0.000 1.069 2 S CB -0.127 63.096 63.200 0.038 0.000 0.828 2 S HN 0.421 nan 8.310 nan 0.000 0.497 3 P HA 0.120 nan 4.420 nan 0.000 0.267 3 P C -0.663 176.613 177.300 -0.041 0.000 1.200 3 P CA 0.146 63.204 63.100 -0.069 0.000 0.772 3 P CB 0.247 31.926 31.700 -0.035 0.000 0.855 4 I N 2.285 122.762 120.570 -0.156 0.000 2.359 4 I HA 0.320 4.490 4.170 -0.001 0.000 0.294 4 I C 0.400 176.433 176.117 -0.141 0.000 0.987 4 I CA -0.674 60.540 61.300 -0.144 0.000 1.225 4 I CB 1.272 39.142 38.000 -0.217 0.000 1.366 4 I HN 0.136 nan 8.210 nan 0.000 0.466 5 L N 5.619 126.809 121.223 -0.056 0.000 2.305 5 L HA 0.681 5.021 4.340 -0.001 0.000 0.284 5 L C -0.129 176.559 176.870 -0.304 0.000 1.013 5 L CA -0.251 54.563 54.840 -0.043 0.000 0.819 5 L CB 1.436 43.583 42.059 0.146 0.000 1.227 5 L HN 0.747 nan 8.230 nan 0.000 0.417 6 G N 3.098 111.465 108.800 -0.721 0.000 2.470 6 G HA2 0.534 4.494 3.960 -0.001 0.000 0.320 6 G HA3 0.534 4.494 3.960 -0.001 0.000 0.320 6 G C -2.049 172.538 174.900 -0.522 0.000 1.245 6 G CA -0.164 44.413 45.100 -0.871 0.000 0.935 6 G HN 0.486 nan 8.290 nan 0.000 0.476 7 Y N 0.494 120.565 120.300 -0.382 0.000 2.725 7 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 7 Y C -1.002 174.771 175.900 -0.211 0.000 1.242 7 Y CA -2.269 55.616 58.100 -0.359 0.000 1.059 7 Y CB 0.875 39.235 38.460 -0.166 0.000 1.306 7 Y HN 0.682 nan 8.280 nan 0.000 0.454 8 W N 2.892 123.866 121.300 -0.544 0.000 2.187 8 W HA 0.228 4.887 4.660 -0.001 0.000 0.348 8 W C 0.696 177.135 176.519 -0.133 0.000 1.282 8 W CA -0.087 57.093 57.345 -0.274 0.000 1.271 8 W CB 0.427 29.570 29.460 -0.529 0.000 1.170 8 W HN 0.322 nan 8.180 nan 0.000 0.583 9 K N 4.477 125.092 120.400 0.358 0.000 3.006 9 K HA 0.137 4.457 4.320 -0.001 0.000 0.265 9 K C -0.342 176.296 176.600 0.064 0.000 1.279 9 K CA -0.043 56.384 56.287 0.232 0.000 1.229 9 K CB -1.032 31.651 32.500 0.305 0.000 1.555 9 K HN 0.494 nan 8.250 nan 0.000 0.300 10 I N -2.988 117.512 120.570 -0.116 0.000 3.294 10 I HA 0.327 4.497 4.170 -0.001 0.000 0.311 10 I C 0.453 176.513 176.117 -0.095 0.000 1.111 10 I CA -1.205 59.903 61.300 -0.320 0.000 0.976 10 I CB 1.647 39.230 38.000 -0.696 0.000 1.260 10 I HN -0.086 nan 8.210 nan 0.000 0.474 11 K N 1.581 121.875 120.400 -0.178 0.000 1.980 11 K HA 0.173 4.492 4.320 -0.001 0.000 0.208 11 K C 1.285 177.923 176.600 0.063 0.000 1.043 11 K CA 1.392 57.646 56.287 -0.054 0.000 0.938 11 K CB -0.809 31.617 32.500 -0.123 0.000 0.724 11 K HN 0.973 nan 8.250 nan 0.000 0.438 12 G N 1.182 109.978 108.800 -0.008 0.000 2.602 12 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.317 12 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.317 12 G C 0.758 175.719 174.900 0.101 0.000 1.327 12 G CA 0.595 45.771 45.100 0.128 0.000 0.971 12 G HN 0.268 nan 8.290 nan 0.000 0.540 13 L N -0.560 120.716 121.223 0.089 0.000 2.275 13 L HA 0.043 4.383 4.340 -0.001 0.000 0.215 13 L C 2.728 179.418 176.870 -0.300 0.000 1.119 13 L CA 1.157 55.935 54.840 -0.104 0.000 0.790 13 L CB -0.302 41.689 42.059 -0.114 0.000 0.919 13 L HN 0.339 nan 8.230 nan 0.000 0.443 14 V N -1.197 118.387 119.914 -0.550 0.000 3.621 14 V HA -0.048 4.071 4.120 -0.001 0.000 0.285 14 V C 1.960 177.945 176.094 -0.182 0.000 1.346 14 V CA 0.342 62.363 62.300 -0.466 0.000 1.104 14 V CB 0.648 32.041 31.823 -0.717 0.000 0.913 14 V HN 0.377 nan 8.190 nan 0.000 0.432 15 Q N 1.800 121.559 119.800 -0.069 0.000 2.020 15 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 15 Q C -0.374 175.653 176.000 0.045 0.000 0.982 15 Q CA 2.688 58.518 55.803 0.044 0.000 0.838 15 Q CB -1.205 27.596 28.738 0.105 0.000 0.899 15 Q HN 0.468 nan 8.270 nan 0.000 0.423 16 P HA -0.113 nan 4.420 nan 0.000 0.217 16 P C 0.939 178.205 177.300 -0.056 0.000 1.148 16 P CA 1.694 64.834 63.100 0.067 0.000 0.828 16 P CB -0.173 31.590 31.700 0.105 0.000 0.783 17 T N -0.864 113.616 114.554 -0.125 0.000 2.777 17 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 17 T C 1.812 176.324 174.700 -0.313 0.000 1.040 17 T CA 1.061 63.027 62.100 -0.223 0.000 1.141 17 T CB -0.404 68.312 68.868 -0.254 0.000 0.868 17 T HN 0.153 nan 8.240 nan 0.000 0.444 18 R N 0.590 120.938 120.500 -0.253 0.000 2.081 18 R HA 0.015 4.355 4.340 -0.001 0.000 0.235 18 R C 2.440 178.467 176.300 -0.455 0.000 1.131 18 R CA 1.103 57.016 56.100 -0.310 0.000 0.960 18 R CB -0.599 29.674 30.300 -0.045 0.000 0.856 18 R HN 0.376 nan 8.270 nan 0.000 0.436 19 L N 0.614 121.612 121.223 -0.376 0.000 2.093 19 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 19 L C 2.556 178.907 176.870 -0.865 0.000 1.085 19 L CA 0.722 55.225 54.840 -0.562 0.000 0.755 19 L CB -0.399 41.423 42.059 -0.394 0.000 0.904 19 L HN 0.251 nan 8.230 nan 0.000 0.435 20 L N -0.364 120.411 121.223 -0.746 0.000 2.046 20 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 20 L C 2.567 179.194 176.870 -0.405 0.000 1.077 20 L CA 1.415 55.904 54.840 -0.585 0.000 0.747 20 L CB -0.154 41.737 42.059 -0.280 0.000 0.896 20 L HN 0.265 nan 8.230 nan 0.000 0.432 21 L N 0.042 120.993 121.223 -0.453 0.000 2.046 21 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 21 L C 2.698 179.384 176.870 -0.306 0.000 1.077 21 L CA 1.598 56.175 54.840 -0.437 0.000 0.747 21 L CB -1.229 40.345 42.059 -0.809 0.000 0.896 21 L HN 0.274 nan 8.230 nan 0.000 0.432 22 E N -1.647 118.333 120.200 -0.366 0.000 2.106 22 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 22 E C 2.130 178.595 176.600 -0.225 0.000 0.984 22 E CA 0.985 57.213 56.400 -0.287 0.000 0.806 22 E CB -0.404 28.993 29.700 -0.504 0.000 0.750 22 E HN 0.566 nan 8.360 nan 0.000 0.458 23 Y N 0.614 120.665 120.300 -0.416 0.000 2.242 23 Y HA -0.132 4.417 4.550 -0.001 0.000 0.291 23 Y C 1.778 177.552 175.900 -0.210 0.000 1.137 23 Y CA 0.880 58.791 58.100 -0.314 0.000 1.181 23 Y CB -0.015 38.183 38.460 -0.437 0.000 0.989 23 Y HN -0.046 nan 8.280 nan 0.000 0.527 24 L N 1.413 122.417 121.223 -0.364 0.000 2.599 24 L HA 0.018 4.357 4.340 -0.001 0.000 0.230 24 L C 0.408 177.115 176.870 -0.272 0.000 1.141 24 L CA 0.808 55.410 54.840 -0.395 0.000 0.877 24 L CB -1.384 40.416 42.059 -0.433 0.000 1.009 24 L HN 0.259 nan 8.230 nan 0.000 0.447 25 E N 0.511 120.579 120.200 -0.220 0.000 2.252 25 E HA -0.222 4.127 4.350 -0.001 0.000 0.218 25 E C -0.086 176.488 176.600 -0.043 0.000 1.253 25 E CA 0.342 56.673 56.400 -0.115 0.000 0.705 25 E CB -0.830 28.799 29.700 -0.118 0.000 1.172 25 E HN 0.458 nan 8.360 nan 0.000 0.369 26 E N 0.792 120.986 120.200 -0.009 0.000 2.191 26 E HA 0.299 4.648 4.350 -0.001 0.000 0.274 26 E C -0.108 176.606 176.600 0.191 0.000 0.948 26 E CA -0.781 55.663 56.400 0.072 0.000 0.802 26 E CB 1.678 31.405 29.700 0.044 0.000 1.137 26 E HN 0.056 nan 8.360 nan 0.000 0.397 27 K N 2.440 122.938 120.400 0.164 0.000 2.276 27 K HA 0.215 4.535 4.320 -0.001 0.000 0.283 27 K C -1.225 175.538 176.600 0.271 0.000 1.044 27 K CA -0.134 56.240 56.287 0.145 0.000 0.944 27 K CB 0.356 32.897 32.500 0.067 0.000 1.012 27 K HN 0.388 nan 8.250 nan 0.000 0.472 28 Y N -0.023 120.294 120.300 0.028 0.000 2.624 28 Y HA 0.465 5.014 4.550 -0.000 0.000 0.334 28 Y C -1.270 174.648 175.900 0.030 0.000 1.155 28 Y CA -1.318 56.806 58.100 0.039 0.000 1.046 28 Y CB 1.010 39.511 38.460 0.068 0.000 1.316 28 Y HN 0.356 nan 8.280 nan 0.000 0.457 29 E N 1.449 121.665 120.200 0.027 0.000 2.221 29 E HA 0.416 4.766 4.350 -0.001 0.000 0.268 29 E C -1.280 175.347 176.600 0.045 0.000 0.933 29 E CA -0.900 55.479 56.400 -0.034 0.000 0.809 29 E CB 2.478 32.200 29.700 0.036 0.000 1.190 29 E HN 0.811 nan 8.360 nan 0.000 0.406 30 E N 0.777 121.004 120.200 0.045 0.000 2.212 30 E HA 0.337 4.687 4.350 -0.001 0.000 0.268 30 E C -0.777 175.919 176.600 0.161 0.000 0.902 30 E CA -0.541 55.904 56.400 0.074 0.000 0.779 30 E CB 1.603 31.365 29.700 0.104 0.000 1.172 30 E HN 0.383 nan 8.360 nan 0.000 0.409 31 H N 2.312 121.331 119.070 -0.085 0.000 2.640 31 H HA 0.205 4.761 4.556 -0.000 0.000 0.297 31 H C -0.624 174.540 175.328 -0.273 0.000 1.073 31 H CA -1.000 54.928 56.048 -0.201 0.000 1.305 31 H CB 0.630 30.294 29.762 -0.162 0.000 1.404 31 H HN 0.005 nan 8.280 nan 0.000 0.459 32 L N 4.272 125.418 121.223 -0.129 0.000 2.289 32 L HA 0.234 4.573 4.340 -0.001 0.000 0.285 32 L C -0.296 176.437 176.870 -0.229 0.000 1.049 32 L CA -0.713 54.086 54.840 -0.068 0.000 0.804 32 L CB 0.057 42.142 42.059 0.043 0.000 1.195 32 L HN 0.600 nan 8.230 nan 0.000 0.428 33 Y N 1.382 121.692 120.300 0.017 0.000 2.342 33 Y HA 0.388 4.938 4.550 -0.001 0.000 0.334 33 Y C 0.880 176.992 175.900 0.355 0.000 1.067 33 Y CA -0.637 57.529 58.100 0.111 0.000 1.128 33 Y CB 1.193 39.586 38.460 -0.111 0.000 1.200 33 Y HN 0.564 nan 8.280 nan 0.000 0.464 34 E N 2.366 122.755 120.200 0.316 0.000 2.561 34 E HA 0.313 4.662 4.350 -0.001 0.000 0.254 34 E C 0.585 177.068 176.600 -0.194 0.000 1.213 34 E CA -0.838 55.633 56.400 0.119 0.000 0.995 34 E CB 0.887 30.603 29.700 0.026 0.000 1.233 34 E HN 0.676 nan 8.360 nan 0.000 0.556 35 R N 0.404 120.442 120.500 -0.770 0.000 2.119 35 R HA -0.069 4.271 4.340 -0.001 0.000 0.222 35 R C 0.896 176.965 176.300 -0.385 0.000 1.088 35 R CA 1.516 56.980 56.100 -1.060 0.000 0.984 35 R CB -0.617 28.694 30.300 -1.648 0.000 0.884 35 R HN 0.440 nan 8.270 nan 0.000 0.447 36 D N 1.066 121.319 120.400 -0.245 0.000 2.407 36 D HA -0.124 4.516 4.640 -0.001 0.000 0.234 36 D C 0.564 176.873 176.300 0.016 0.000 1.029 36 D CA 0.696 54.639 54.000 -0.095 0.000 0.937 36 D CB 0.019 40.775 40.800 -0.074 0.000 0.882 36 D HN 0.501 nan 8.370 nan 0.000 0.531 37 E N -0.551 119.708 120.200 0.098 0.000 2.660 37 E HA 0.165 4.515 4.350 -0.001 0.000 0.216 37 E C 1.940 178.772 176.600 0.386 0.000 0.986 37 E CA -0.112 56.432 56.400 0.241 0.000 1.037 37 E CB 0.654 30.522 29.700 0.280 0.000 1.041 37 E HN 0.326 nan 8.360 nan 0.000 0.480 38 G N 3.133 112.161 108.800 0.380 0.000 2.732 38 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.222 38 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.222 38 G C 1.359 176.443 174.900 0.307 0.000 1.203 38 G CA 1.748 47.105 45.100 0.429 0.000 0.780 38 G HN 0.495 nan 8.290 nan 0.000 0.621 39 D N 0.554 121.071 120.400 0.195 0.000 2.149 39 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 39 D C 2.013 178.402 176.300 0.147 0.000 1.001 39 D CA 1.519 55.598 54.000 0.132 0.000 0.849 39 D CB -0.404 40.451 40.800 0.092 0.000 0.939 39 D HN 0.264 nan 8.370 nan 0.000 0.449 40 K N 0.363 120.895 120.400 0.219 0.000 2.034 40 K HA -0.191 4.128 4.320 -0.001 0.000 0.214 40 K C 2.073 178.853 176.600 0.300 0.000 1.051 40 K CA 1.439 57.892 56.287 0.277 0.000 0.931 40 K CB -0.904 31.844 32.500 0.412 0.000 0.715 40 K HN 0.556 nan 8.250 nan 0.000 0.446 41 W N 1.766 123.079 121.300 0.022 0.000 2.353 41 W HA -0.233 4.427 4.660 -0.000 0.000 0.319 41 W C 1.924 178.386 176.519 -0.095 0.000 1.207 41 W CA 0.741 57.932 57.345 -0.258 0.000 1.291 41 W CB -0.157 28.904 29.460 -0.665 0.000 1.159 41 W HN 0.028 nan 8.180 nan 0.000 0.478 42 R N 1.192 121.502 120.500 -0.318 0.000 2.133 42 R HA -0.272 4.068 4.340 -0.001 0.000 0.247 42 R C 1.806 177.954 176.300 -0.252 0.000 1.151 42 R CA 2.208 58.086 56.100 -0.371 0.000 0.971 42 R CB -1.566 28.678 30.300 -0.092 0.000 0.866 42 R HN 0.474 nan 8.270 nan 0.000 0.447 43 N N 0.677 119.307 118.700 -0.117 0.000 2.004 43 N HA -0.175 4.564 4.740 -0.001 0.000 0.196 43 N C 1.530 176.981 175.510 -0.098 0.000 1.064 43 N CA 2.072 55.089 53.050 -0.056 0.000 0.855 43 N CB -0.213 38.280 38.487 0.009 0.000 1.056 43 N HN 0.074 nan 8.380 nan 0.000 0.423 44 K N 0.201 120.555 120.400 -0.077 0.000 2.286 44 K HA -0.203 4.117 4.320 -0.001 0.000 0.203 44 K C 1.913 178.336 176.600 -0.295 0.000 1.045 44 K CA 0.874 57.121 56.287 -0.067 0.000 0.935 44 K CB -0.166 32.419 32.500 0.141 0.000 0.737 44 K HN 0.312 nan 8.250 nan 0.000 0.460 45 K N 0.151 120.118 120.400 -0.721 0.000 2.077 45 K HA -0.200 4.120 4.320 -0.001 0.000 0.213 45 K C 1.273 177.360 176.600 -0.854 0.000 1.051 45 K CA 1.856 57.338 56.287 -1.342 0.000 0.929 45 K CB -0.089 31.505 32.500 -1.510 0.000 0.715 45 K HN 0.073 nan 8.250 nan 0.000 0.451 46 F N 0.484 120.239 119.950 -0.325 0.000 2.721 46 F HA 0.118 4.644 4.527 -0.000 0.000 0.301 46 F C 1.278 176.993 175.800 -0.142 0.000 1.096 46 F CA -0.008 57.872 58.000 -0.201 0.000 1.308 46 F CB 0.443 39.340 39.000 -0.172 0.000 1.086 46 F HN 0.134 nan 8.300 nan 0.000 0.587 47 E N 0.219 120.414 120.200 -0.009 0.000 2.476 47 E HA 0.050 4.400 4.350 -0.001 0.000 0.191 47 E C 1.326 177.904 176.600 -0.036 0.000 1.064 47 E CA 0.383 56.777 56.400 -0.011 0.000 0.866 47 E CB -0.184 29.513 29.700 -0.005 0.000 0.952 47 E HN 0.455 nan 8.360 nan 0.000 0.492 48 L N 0.115 121.290 121.223 -0.080 0.000 2.585 48 L HA 0.270 4.610 4.340 -0.001 0.000 0.226 48 L C 1.381 178.198 176.870 -0.088 0.000 1.113 48 L CA 0.497 55.274 54.840 -0.104 0.000 0.876 48 L CB 0.421 42.353 42.059 -0.211 0.000 1.072 48 L HN 0.417 nan 8.230 nan 0.000 0.468 49 G N 0.521 109.284 108.800 -0.062 0.000 2.141 49 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 49 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 49 G C 0.187 175.064 174.900 -0.038 0.000 0.982 49 G CA -0.201 44.874 45.100 -0.041 0.000 0.662 49 G HN 0.197 nan 8.290 nan 0.000 0.527 50 L N 0.194 121.384 121.223 -0.056 0.000 2.367 50 L HA 0.396 4.736 4.340 -0.001 0.000 0.275 50 L C 1.597 178.459 176.870 -0.014 0.000 1.129 50 L CA -0.408 54.423 54.840 -0.015 0.000 0.839 50 L CB 0.856 42.907 42.059 -0.012 0.000 1.133 50 L HN 0.161 nan 8.230 nan 0.000 0.453 51 E N 2.058 122.277 120.200 0.031 0.000 2.216 51 E HA -0.033 4.316 4.350 -0.001 0.000 0.192 51 E C -0.291 176.104 176.600 -0.341 0.000 0.988 51 E CA 0.999 57.345 56.400 -0.090 0.000 0.834 51 E CB 0.271 29.996 29.700 0.042 0.000 0.772 51 E HN 0.439 nan 8.360 nan 0.000 0.479 52 F N 0.549 120.512 119.950 0.022 0.000 2.531 52 F HA 0.300 4.827 4.527 -0.000 0.000 0.333 52 F C -2.419 173.395 175.800 0.024 0.000 1.292 52 F CA -2.682 55.337 58.000 0.032 0.000 1.184 52 F CB 1.043 40.067 39.000 0.039 0.000 1.426 52 F HN -0.230 nan 8.300 nan 0.000 0.559 53 P HA 0.068 nan 4.420 nan 0.000 0.262 53 P C -0.408 176.977 177.300 0.142 0.000 1.182 53 P CA 0.520 63.604 63.100 -0.027 0.000 0.761 53 P CB 0.549 31.968 31.700 -0.470 0.000 0.795 54 N N 1.605 120.497 118.700 0.320 0.000 3.355 54 N HA 0.451 5.190 4.740 -0.001 0.000 0.238 54 N C -1.933 173.710 175.510 0.222 0.000 1.466 54 N CA -0.662 52.580 53.050 0.320 0.000 0.882 54 N CB 0.719 39.331 38.487 0.208 0.000 1.406 54 N HN 0.132 nan 8.380 nan 0.000 0.500 55 L N 1.874 123.105 121.223 0.014 0.000 2.356 55 L HA 0.636 4.976 4.340 -0.001 0.000 0.277 55 L C -2.253 174.686 176.870 0.115 0.000 0.996 55 L CA -1.529 53.200 54.840 -0.184 0.000 0.822 55 L CB 2.081 43.707 42.059 -0.722 0.000 1.256 55 L HN 0.458 nan 8.230 nan 0.000 0.413 56 P HA 0.270 nan 4.420 nan 0.000 0.279 56 P C -1.726 175.566 177.300 -0.014 0.000 1.252 56 P CA -0.310 62.748 63.100 -0.071 0.000 0.811 56 P CB 0.982 32.530 31.700 -0.253 0.000 1.035 57 Y N -0.849 119.427 120.300 -0.040 0.000 2.562 57 Y HA 0.718 5.268 4.550 -0.001 0.000 0.343 57 Y C -1.373 174.572 175.900 0.075 0.000 1.025 57 Y CA -1.669 56.441 58.100 0.016 0.000 1.082 57 Y CB 1.239 39.711 38.460 0.019 0.000 1.264 57 Y HN 0.337 nan 8.280 nan 0.000 0.478 58 Y N 2.853 123.247 120.300 0.157 0.000 2.329 58 Y HA 0.695 5.244 4.550 -0.000 0.000 0.328 58 Y C -1.718 174.232 175.900 0.083 0.000 0.992 58 Y CA -1.679 56.463 58.100 0.070 0.000 1.151 58 Y CB 1.046 39.499 38.460 -0.011 0.000 1.150 58 Y HN 0.717 nan 8.280 nan 0.000 0.450 59 I N 5.845 126.204 120.570 -0.352 0.000 2.493 59 I HA 0.357 4.527 4.170 -0.001 0.000 0.298 59 I C -0.328 175.538 176.117 -0.418 0.000 0.998 59 I CA -0.289 60.846 61.300 -0.276 0.000 1.137 59 I CB 2.016 39.957 38.000 -0.099 0.000 1.310 59 I HN 0.616 nan 8.210 nan 0.000 0.445 60 D N 2.082 122.344 120.400 -0.231 0.000 2.331 60 D HA 0.195 4.834 4.640 -0.001 0.000 0.300 60 D C 1.372 177.646 176.300 -0.042 0.000 1.090 60 D CA 1.227 55.144 54.000 -0.138 0.000 0.905 60 D CB 0.937 41.739 40.800 0.003 0.000 1.600 60 D HN 0.786 nan 8.370 nan 0.000 0.511 61 G N 0.864 109.645 108.800 -0.032 0.000 2.253 61 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.251 61 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.251 61 G C 0.958 175.869 174.900 0.019 0.000 0.998 61 G CA 0.692 45.790 45.100 -0.003 0.000 0.621 61 G HN 0.373 nan 8.290 nan 0.000 0.524 62 D N -0.342 120.084 120.400 0.043 0.000 2.249 62 D HA 0.264 4.904 4.640 -0.001 0.000 0.205 62 D C 0.544 176.859 176.300 0.024 0.000 0.962 62 D CA 1.342 55.377 54.000 0.059 0.000 0.860 62 D CB 0.937 41.812 40.800 0.126 0.000 0.955 62 D HN 0.337 nan 8.370 nan 0.000 0.505 63 V N 0.676 120.584 119.914 -0.010 0.000 2.852 63 V HA 0.176 4.295 4.120 -0.001 0.000 0.300 63 V C -1.320 174.732 176.094 -0.070 0.000 1.205 63 V CA -0.755 61.502 62.300 -0.071 0.000 0.940 63 V CB 2.698 34.397 31.823 -0.206 0.000 1.047 63 V HN -0.197 nan 8.190 nan 0.000 0.429 64 K N 4.850 125.223 120.400 -0.044 0.000 2.413 64 K HA 0.792 5.111 4.320 -0.001 0.000 0.257 64 K C -1.571 175.041 176.600 0.020 0.000 0.946 64 K CA -0.587 55.690 56.287 -0.016 0.000 0.823 64 K CB 1.942 34.434 32.500 -0.014 0.000 1.109 64 K HN 0.286 nan 8.250 nan 0.000 0.427 65 L N 1.704 122.969 121.223 0.070 0.000 2.409 65 L HA 0.457 4.797 4.340 -0.001 0.000 0.262 65 L C 0.499 177.448 176.870 0.131 0.000 0.992 65 L CA -0.110 54.771 54.840 0.069 0.000 0.817 65 L CB 2.276 44.349 42.059 0.023 0.000 1.350 65 L HN 0.827 nan 8.230 nan 0.000 0.411 66 T N -2.853 111.766 114.554 0.110 0.000 3.041 66 T HA 0.270 4.620 4.350 -0.001 0.000 0.276 66 T C 0.218 174.967 174.700 0.082 0.000 0.948 66 T CA -0.294 61.887 62.100 0.136 0.000 0.885 66 T CB 0.312 69.290 68.868 0.183 0.000 1.175 66 T HN 0.361 nan 8.240 nan 0.000 0.529 67 Q N 2.382 122.202 119.800 0.033 0.000 2.296 67 Q HA 0.384 4.723 4.340 -0.001 0.000 0.257 67 Q C 1.254 177.247 176.000 -0.012 0.000 0.942 67 Q CA 0.098 55.909 55.803 0.012 0.000 0.939 67 Q CB 1.902 30.633 28.738 -0.012 0.000 1.198 67 Q HN 0.503 nan 8.270 nan 0.000 0.429 68 S N 2.398 118.088 115.700 -0.016 0.000 2.389 68 S HA -0.228 4.242 4.470 -0.001 0.000 0.231 68 S C 1.569 176.137 174.600 -0.053 0.000 1.052 68 S CA 1.267 59.431 58.200 -0.059 0.000 1.053 68 S CB -0.035 63.133 63.200 -0.053 0.000 0.886 68 S HN 0.539 nan 8.310 nan 0.000 0.456 69 M N 1.457 121.050 119.600 -0.012 0.000 2.349 69 M HA 0.241 4.721 4.480 -0.001 0.000 0.266 69 M C 2.547 178.816 176.300 -0.051 0.000 1.076 69 M CA 1.129 56.416 55.300 -0.021 0.000 1.126 69 M CB -1.649 30.963 32.600 0.020 0.000 1.392 69 M HN 0.559 nan 8.290 nan 0.000 0.440 70 A N 0.381 123.174 122.820 -0.044 0.000 1.929 70 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 70 A C 2.186 179.732 177.584 -0.063 0.000 1.176 70 A CA 0.924 52.933 52.037 -0.047 0.000 0.628 70 A CB -0.594 18.378 19.000 -0.047 0.000 0.816 70 A HN 0.411 nan 8.150 nan 0.000 0.444 71 I N -0.490 120.023 120.570 -0.095 0.000 2.142 71 I HA -0.248 3.922 4.170 -0.001 0.000 0.240 71 I C 2.419 178.409 176.117 -0.213 0.000 1.078 71 I CA 1.666 62.862 61.300 -0.173 0.000 1.343 71 I CB -0.263 37.624 38.000 -0.188 0.000 1.046 71 I HN 0.368 nan 8.210 nan 0.000 0.405 72 I N 0.551 120.994 120.570 -0.212 0.000 2.394 72 I HA -0.250 3.919 4.170 -0.001 0.000 0.251 72 I C 2.677 178.577 176.117 -0.362 0.000 1.136 72 I CA 1.279 62.418 61.300 -0.268 0.000 1.425 72 I CB -0.120 37.747 38.000 -0.221 0.000 1.079 72 I HN 0.169 nan 8.210 nan 0.000 0.425 73 R N -0.765 119.544 120.500 -0.318 0.000 2.119 73 R HA -0.177 4.163 4.340 -0.001 0.000 0.222 73 R C 2.223 178.455 176.300 -0.112 0.000 1.088 73 R CA 1.376 57.283 56.100 -0.321 0.000 0.984 73 R CB -0.463 29.735 30.300 -0.171 0.000 0.884 73 R HN 0.384 nan 8.270 nan 0.000 0.447 74 Y N 1.706 121.899 120.300 -0.178 0.000 2.114 74 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 74 Y C 1.942 177.778 175.900 -0.106 0.000 1.143 74 Y CA 1.508 59.538 58.100 -0.118 0.000 1.135 74 Y CB -0.323 38.069 38.460 -0.114 0.000 0.980 74 Y HN -0.110 nan 8.280 nan 0.000 0.499 75 I N 0.320 120.791 120.570 -0.166 0.000 2.151 75 I HA -0.392 3.777 4.170 -0.001 0.000 0.243 75 I C 2.706 178.781 176.117 -0.070 0.000 1.080 75 I CA 1.480 62.655 61.300 -0.208 0.000 1.339 75 I CB -0.859 36.997 38.000 -0.239 0.000 1.039 75 I HN 0.373 nan 8.210 nan 0.000 0.409 76 A N 0.168 122.922 122.820 -0.111 0.000 1.908 76 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 76 A C 2.064 179.651 177.584 0.005 0.000 1.181 76 A CA 2.288 54.310 52.037 -0.025 0.000 0.627 76 A CB -0.707 18.260 19.000 -0.056 0.000 0.818 76 A HN 0.436 nan 8.150 nan 0.000 0.445 77 D N -0.409 119.949 120.400 -0.071 0.000 2.104 77 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 77 D C 1.877 178.101 176.300 -0.127 0.000 0.994 77 D CA 1.470 55.428 54.000 -0.070 0.000 0.830 77 D CB -0.260 40.503 40.800 -0.062 0.000 0.959 77 D HN 0.431 nan 8.370 nan 0.000 0.452 78 K N -0.876 119.359 120.400 -0.275 0.000 2.218 78 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 78 K C 1.221 177.592 176.600 -0.381 0.000 1.046 78 K CA 1.063 57.127 56.287 -0.371 0.000 0.933 78 K CB -0.055 32.122 32.500 -0.539 0.000 0.728 78 K HN 0.465 nan 8.250 nan 0.000 0.454 79 H N -0.628 118.370 119.070 -0.121 0.000 2.505 79 H HA 0.177 4.732 4.556 -0.001 0.000 0.286 79 H C -0.117 175.195 175.328 -0.027 0.000 1.072 79 H CA -0.130 55.882 56.048 -0.059 0.000 1.141 79 H CB 0.351 30.090 29.762 -0.039 0.000 1.550 79 H HN 0.245 nan 8.280 nan 0.000 0.547 80 N N 0.532 119.253 118.700 0.035 0.000 2.782 80 N HA -0.172 4.568 4.740 -0.001 0.000 0.251 80 N C 0.571 176.115 175.510 0.057 0.000 1.101 80 N CA 0.675 53.744 53.050 0.030 0.000 0.764 80 N CB -1.222 37.277 38.487 0.020 0.000 1.122 80 N HN 0.434 nan 8.380 nan 0.000 0.561 81 M N -0.183 119.467 119.600 0.084 0.000 2.431 81 M HA 0.104 4.583 4.480 -0.001 0.000 0.237 81 M C 1.538 177.901 176.300 0.105 0.000 1.130 81 M CA 0.091 55.452 55.300 0.101 0.000 1.002 81 M CB 0.285 32.964 32.600 0.133 0.000 1.524 81 M HN 0.019 nan 8.290 nan 0.000 0.482 82 L N -0.433 120.839 121.223 0.083 0.000 2.416 82 L HA 0.372 4.711 4.340 -0.001 0.000 0.216 82 L C 0.923 177.841 176.870 0.080 0.000 1.098 82 L CA 0.925 55.826 54.840 0.102 0.000 0.840 82 L CB 0.084 42.184 42.059 0.068 0.000 0.981 82 L HN 0.306 nan 8.230 nan 0.000 0.462 83 G N -2.827 106.003 108.800 0.050 0.000 2.564 83 G HA2 0.402 4.362 3.960 -0.001 0.000 0.139 83 G HA3 0.402 4.362 3.960 -0.001 0.000 0.139 83 G C 0.302 175.215 174.900 0.022 0.000 1.147 83 G CA -0.075 45.045 45.100 0.034 0.000 1.031 83 G HN 0.431 nan 8.290 nan 0.000 0.482 84 G N -1.860 106.950 108.800 0.016 0.000 3.675 84 G HA2 0.389 4.349 3.960 -0.001 0.000 0.206 84 G HA3 0.389 4.349 3.960 -0.001 0.000 0.206 84 G C 0.598 175.502 174.900 0.007 0.000 1.086 84 G CA 1.378 46.483 45.100 0.009 0.000 0.894 84 G HN 2.523 nan 8.290 nan 0.000 0.412 85 C N -2.391 116.914 119.300 0.008 0.000 3.311 85 C HA 0.745 5.205 4.460 -0.001 0.000 0.325 85 C C -1.650 173.345 174.990 0.008 0.000 1.352 85 C CA -0.824 58.198 59.018 0.007 0.000 1.308 85 C CB 1.106 28.849 27.740 0.004 0.000 1.619 85 C HN 0.101 nan 8.230 nan 0.000 0.469 86 P HA -0.217 nan 4.420 nan 0.000 0.218 86 P C 1.584 178.889 177.300 0.007 0.000 1.154 86 P CA 2.211 65.316 63.100 0.009 0.000 0.872 86 P CB 0.088 31.792 31.700 0.007 0.000 0.790 87 K N -0.270 120.133 120.400 0.005 0.000 2.097 87 K HA -0.193 4.127 4.320 -0.001 0.000 0.205 87 K C 2.160 178.762 176.600 0.003 0.000 1.050 87 K CA 1.477 57.766 56.287 0.002 0.000 0.938 87 K CB -0.158 32.342 32.500 0.000 0.000 0.718 87 K HN 0.090 nan 8.250 nan 0.000 0.442 88 E N 0.231 120.434 120.200 0.006 0.000 2.158 88 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 88 E C 1.890 178.496 176.600 0.011 0.000 0.982 88 E CA 0.577 56.981 56.400 0.007 0.000 0.823 88 E CB 0.222 29.927 29.700 0.008 0.000 0.766 88 E HN 0.200 nan 8.360 nan 0.000 0.468 89 R N -0.005 120.504 120.500 0.016 0.000 2.115 89 R HA -0.021 4.319 4.340 -0.001 0.000 0.230 89 R C 2.308 178.621 176.300 0.021 0.000 1.111 89 R CA 0.920 57.035 56.100 0.025 0.000 0.976 89 R CB -0.144 30.172 30.300 0.027 0.000 0.870 89 R HN 0.157 nan 8.270 nan 0.000 0.445 90 A N 1.104 123.931 122.820 0.012 0.000 1.898 90 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 90 A C 1.991 179.575 177.584 -0.000 0.000 1.181 90 A CA 1.360 53.401 52.037 0.007 0.000 0.620 90 A CB -0.286 18.716 19.000 0.003 0.000 0.819 90 A HN 0.214 nan 8.150 nan 0.000 0.442 91 E N 0.407 120.604 120.200 -0.003 0.000 2.021 91 E HA -0.215 4.135 4.350 -0.001 0.000 0.200 91 E C 1.620 178.209 176.600 -0.018 0.000 1.015 91 E CA 1.956 58.349 56.400 -0.011 0.000 0.824 91 E CB -0.482 29.214 29.700 -0.008 0.000 0.762 91 E HN 0.576 nan 8.360 nan 0.000 0.454 92 I N 0.069 120.628 120.570 -0.018 0.000 2.264 92 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 92 I C 2.386 178.477 176.117 -0.043 0.000 1.111 92 I CA 1.315 62.586 61.300 -0.048 0.000 1.382 92 I CB -0.177 37.801 38.000 -0.036 0.000 1.060 92 I HN 0.070 nan 8.210 nan 0.000 0.418 93 S N 0.026 115.727 115.700 0.002 0.000 2.406 93 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 93 S C 1.970 176.572 174.600 0.003 0.000 1.020 93 S CA 1.153 59.364 58.200 0.019 0.000 0.965 93 S CB -0.200 63.018 63.200 0.030 0.000 0.798 93 S HN 0.481 nan 8.310 nan 0.000 0.488 94 M N 0.956 120.552 119.600 -0.007 0.000 2.175 94 M HA -0.036 4.444 4.480 -0.001 0.000 0.264 94 M C 1.544 177.838 176.300 -0.010 0.000 1.063 94 M CA 1.484 56.776 55.300 -0.014 0.000 1.119 94 M CB -0.280 32.305 32.600 -0.024 0.000 1.377 94 M HN 0.239 nan 8.290 nan 0.000 0.415 95 L N 0.137 121.354 121.223 -0.009 0.000 2.093 95 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 95 L C 2.427 179.315 176.870 0.031 0.000 1.085 95 L CA 1.328 56.188 54.840 0.033 0.000 0.755 95 L CB -0.802 41.257 42.059 -0.001 0.000 0.904 95 L HN 0.407 nan 8.230 nan 0.000 0.435 96 E N 0.253 120.435 120.200 -0.029 0.000 2.023 96 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 96 E C 2.112 178.700 176.600 -0.021 0.000 1.003 96 E CA 1.362 57.743 56.400 -0.031 0.000 0.809 96 E CB -0.238 29.470 29.700 0.013 0.000 0.755 96 E HN 0.506 nan 8.360 nan 0.000 0.449 97 G N -0.187 108.607 108.800 -0.009 0.000 2.572 97 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.216 97 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.216 97 G C 1.470 176.375 174.900 0.007 0.000 1.133 97 G CA 0.564 45.652 45.100 -0.020 0.000 0.791 97 G HN 0.336 nan 8.290 nan 0.000 0.538 98 A N 0.454 123.303 122.820 0.048 0.000 2.015 98 A HA 0.131 4.451 4.320 -0.001 0.000 0.219 98 A C 2.500 180.237 177.584 0.254 0.000 1.163 98 A CA 1.792 53.892 52.037 0.105 0.000 0.646 98 A CB -0.368 18.656 19.000 0.041 0.000 0.806 98 A HN 0.840 nan 8.150 nan 0.000 0.448 99 V N -1.962 118.056 119.914 0.173 0.000 3.174 99 V HA 0.024 4.144 4.120 -0.001 0.000 0.254 99 V C 1.871 177.920 176.094 -0.076 0.000 1.120 99 V CA 0.964 63.276 62.300 0.020 0.000 1.114 99 V CB -0.396 31.313 31.823 -0.190 0.000 0.756 99 V HN 0.221 nan 8.190 nan 0.000 0.467 100 L N 0.981 122.109 121.223 -0.158 0.000 2.083 100 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 100 L C 2.341 179.101 176.870 -0.184 0.000 1.083 100 L CA 2.072 56.682 54.840 -0.384 0.000 0.752 100 L CB -1.548 40.178 42.059 -0.556 0.000 0.899 100 L HN 0.364 nan 8.230 nan 0.000 0.433 101 D N -0.166 120.217 120.400 -0.030 0.000 2.160 101 D HA -0.258 4.382 4.640 -0.001 0.000 0.189 101 D C 2.315 178.705 176.300 0.150 0.000 1.003 101 D CA 1.698 55.745 54.000 0.078 0.000 0.846 101 D CB -0.174 40.677 40.800 0.086 0.000 0.949 101 D HN 0.309 nan 8.370 nan 0.000 0.446 102 I N -0.062 120.597 120.570 0.149 0.000 2.142 102 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 102 I C 2.529 178.762 176.117 0.194 0.000 1.078 102 I CA 1.013 62.448 61.300 0.226 0.000 1.343 102 I CB -0.115 37.975 38.000 0.149 0.000 1.046 102 I HN -0.083 nan 8.210 nan 0.000 0.405 103 R N 0.078 120.628 120.500 0.084 0.000 2.062 103 R HA -0.142 4.197 4.340 -0.001 0.000 0.226 103 R C 2.290 178.709 176.300 0.199 0.000 1.125 103 R CA 1.617 57.773 56.100 0.094 0.000 0.966 103 R CB -0.617 29.695 30.300 0.020 0.000 0.861 103 R HN 0.204 nan 8.270 nan 0.000 0.433 104 Y N 0.144 120.468 120.300 0.040 0.000 2.274 104 Y HA 0.084 4.634 4.550 -0.000 0.000 0.290 104 Y C 2.276 178.171 175.900 -0.008 0.000 1.145 104 Y CA 0.979 59.095 58.100 0.027 0.000 1.203 104 Y CB -1.148 37.335 38.460 0.039 0.000 0.984 104 Y HN 0.290 nan 8.280 nan 0.000 0.533 105 G N -0.320 108.572 108.800 0.154 0.000 2.440 105 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 105 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 105 G C 1.968 176.599 174.900 -0.450 0.000 1.154 105 G CA 1.392 46.460 45.100 -0.053 0.000 0.767 105 G HN 0.284 nan 8.290 nan 0.000 0.552 106 V N 0.881 120.554 119.914 -0.401 0.000 2.282 106 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 106 V C 3.116 179.144 176.094 -0.110 0.000 1.057 106 V CA 2.413 64.527 62.300 -0.311 0.000 1.032 106 V CB -0.614 31.193 31.823 -0.027 0.000 0.645 106 V HN 0.382 nan 8.190 nan 0.000 0.447 107 S N -1.401 114.298 115.700 -0.000 0.000 2.387 107 S HA -0.111 4.358 4.470 -0.001 0.000 0.226 107 S C 2.086 176.747 174.600 0.102 0.000 1.026 107 S CA 0.947 59.193 58.200 0.076 0.000 0.972 107 S CB -0.282 62.981 63.200 0.104 0.000 0.814 107 S HN 0.450 nan 8.310 nan 0.000 0.477 108 R N 0.906 121.430 120.500 0.040 0.000 2.113 108 R HA -0.157 4.182 4.340 -0.001 0.000 0.244 108 R C 2.111 178.456 176.300 0.076 0.000 1.142 108 R CA 1.973 58.098 56.100 0.041 0.000 0.953 108 R CB -0.435 29.878 30.300 0.021 0.000 0.860 108 R HN 0.607 nan 8.270 nan 0.000 0.438 109 I N -3.318 117.279 120.570 0.046 0.000 3.956 109 I HA 0.323 4.493 4.170 -0.001 0.000 0.333 109 I C 0.522 176.750 176.117 0.185 0.000 1.302 109 I CA -0.356 61.011 61.300 0.112 0.000 1.122 109 I CB 0.335 38.377 38.000 0.071 0.000 1.013 109 I HN -0.108 nan 8.210 nan 0.000 0.405 110 A N 0.616 123.472 122.820 0.059 0.000 2.346 110 A HA 0.412 4.732 4.320 -0.001 0.000 0.252 110 A C 0.301 177.843 177.584 -0.069 0.000 1.089 110 A CA 0.266 52.189 52.037 -0.190 0.000 0.797 110 A CB -0.234 18.509 19.000 -0.428 0.000 1.047 110 A HN 0.566 nan 8.150 nan 0.000 0.494 111 Y N -0.922 119.330 120.300 -0.080 0.000 4.779 111 Y HA -0.230 4.320 4.550 -0.001 0.000 0.284 111 Y C 1.151 177.055 175.900 0.006 0.000 0.973 111 Y CA 1.108 59.181 58.100 -0.045 0.000 1.792 111 Y CB -1.943 36.487 38.460 -0.050 0.000 1.120 111 Y HN 0.771 nan 8.280 nan 0.000 0.450 112 S N 1.200 117.007 115.700 0.178 0.000 2.562 112 S HA 0.401 4.870 4.470 -0.001 0.000 0.275 112 S C 1.116 175.810 174.600 0.155 0.000 1.281 112 S CA -0.130 58.164 58.200 0.157 0.000 1.045 112 S CB 1.291 64.587 63.200 0.160 0.000 0.962 112 S HN 0.270 nan 8.310 nan 0.000 0.503 113 K N 2.737 123.209 120.400 0.120 0.000 2.057 113 K HA -0.015 4.305 4.320 -0.001 0.000 0.207 113 K C 0.811 177.494 176.600 0.138 0.000 1.049 113 K CA 1.435 57.791 56.287 0.114 0.000 0.931 113 K CB -0.259 32.289 32.500 0.081 0.000 0.714 113 K HN 0.500 nan 8.250 nan 0.000 0.440 114 D N 0.695 121.165 120.400 0.118 0.000 2.379 114 D HA -0.094 4.545 4.640 -0.001 0.000 0.243 114 D C 1.045 177.420 176.300 0.125 0.000 1.088 114 D CA 0.189 54.248 54.000 0.097 0.000 0.925 114 D CB -0.350 40.490 40.800 0.068 0.000 0.888 114 D HN 0.133 nan 8.370 nan 0.000 0.529 115 F N 2.399 122.367 119.950 0.031 0.000 2.063 115 F HA -0.286 4.241 4.527 -0.001 0.000 0.298 115 F C 1.949 177.758 175.800 0.014 0.000 1.109 115 F CA 1.639 59.650 58.000 0.020 0.000 1.212 115 F CB 0.054 39.072 39.000 0.031 0.000 0.973 115 F HN -0.119 nan 8.300 nan 0.000 0.480 116 E N -0.176 119.908 120.200 -0.194 0.000 2.160 116 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 116 E C 2.198 178.654 176.600 -0.240 0.000 0.991 116 E CA 2.079 58.287 56.400 -0.320 0.000 0.810 116 E CB -0.821 28.840 29.700 -0.066 0.000 0.742 116 E HN 0.658 nan 8.360 nan 0.000 0.466 117 T N -1.078 113.400 114.554 -0.127 0.000 3.067 117 T HA 0.023 4.372 4.350 -0.001 0.000 0.257 117 T C 1.865 176.515 174.700 -0.083 0.000 1.105 117 T CA 0.002 62.052 62.100 -0.083 0.000 1.104 117 T CB 0.046 68.895 68.868 -0.030 0.000 0.925 117 T HN -0.079 nan 8.240 nan 0.000 0.498 118 L N 1.817 122.978 121.223 -0.105 0.000 2.044 118 L HA 0.204 4.544 4.340 -0.001 0.000 0.205 118 L C 2.613 179.416 176.870 -0.111 0.000 1.075 118 L CA 1.449 56.249 54.840 -0.067 0.000 0.747 118 L CB -1.042 41.009 42.059 -0.013 0.000 0.903 118 L HN 0.302 nan 8.230 nan 0.000 0.435 119 K N -0.021 120.170 120.400 -0.349 0.000 2.015 119 K HA -0.242 4.078 4.320 -0.001 0.000 0.216 119 K C 2.111 178.643 176.600 -0.112 0.000 1.052 119 K CA 2.606 58.680 56.287 -0.356 0.000 0.937 119 K CB -0.628 31.382 32.500 -0.816 0.000 0.719 119 K HN 0.198 nan 8.250 nan 0.000 0.446 120 V N 0.897 120.728 119.914 -0.138 0.000 2.380 120 V HA -0.275 3.845 4.120 -0.001 0.000 0.251 120 V C 1.826 177.901 176.094 -0.030 0.000 1.063 120 V CA 2.739 64.995 62.300 -0.074 0.000 1.055 120 V CB -0.635 31.147 31.823 -0.069 0.000 0.657 120 V HN 0.483 nan 8.190 nan 0.000 0.455 121 D N -0.379 120.016 120.400 -0.008 0.000 2.088 121 D HA -0.238 4.402 4.640 -0.001 0.000 0.191 121 D C 1.839 178.172 176.300 0.056 0.000 0.992 121 D CA 2.213 56.227 54.000 0.025 0.000 0.831 121 D CB -0.472 40.354 40.800 0.044 0.000 0.973 121 D HN 0.604 nan 8.370 nan 0.000 0.447 122 F N 0.454 120.377 119.950 -0.046 0.000 2.161 122 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 122 F C 1.760 177.548 175.800 -0.020 0.000 1.089 122 F CA 0.793 58.780 58.000 -0.023 0.000 1.282 122 F CB -0.191 38.800 39.000 -0.015 0.000 1.010 122 F HN -0.002 nan 8.300 nan 0.000 0.485 123 L N 0.705 121.801 121.223 -0.213 0.000 2.261 123 L HA -0.201 4.139 4.340 -0.001 0.000 0.216 123 L C 2.533 179.276 176.870 -0.210 0.000 1.114 123 L CA 1.828 56.502 54.840 -0.277 0.000 0.777 123 L CB -1.880 40.119 42.059 -0.100 0.000 0.910 123 L HN 0.305 nan 8.230 nan 0.000 0.440 124 S N -1.400 114.215 115.700 -0.141 0.000 2.453 124 S HA -0.121 4.349 4.470 -0.001 0.000 0.231 124 S C 1.872 176.402 174.600 -0.116 0.000 1.005 124 S CA 0.700 58.842 58.200 -0.098 0.000 0.949 124 S CB -0.029 63.138 63.200 -0.054 0.000 0.774 124 S HN 0.420 nan 8.310 nan 0.000 0.510 125 K N 0.910 121.201 120.400 -0.183 0.000 2.242 125 K HA 0.321 4.641 4.320 -0.001 0.000 0.200 125 K C 1.919 178.388 176.600 -0.217 0.000 1.050 125 K CA 0.024 56.215 56.287 -0.160 0.000 0.981 125 K CB -0.250 32.182 32.500 -0.113 0.000 0.795 125 K HN 0.158 nan 8.250 nan 0.000 0.477 126 L N 1.511 122.494 121.223 -0.400 0.000 1.991 126 L HA -0.216 4.124 4.340 -0.001 0.000 0.221 126 L C -0.932 175.845 176.870 -0.155 0.000 1.079 126 L CA 2.084 56.710 54.840 -0.358 0.000 0.778 126 L CB -0.954 40.844 42.059 -0.435 0.000 0.893 126 L HN 0.118 nan 8.230 nan 0.000 0.437 127 P HA -0.189 nan 4.420 nan 0.000 0.219 127 P C 1.272 178.598 177.300 0.044 0.000 1.146 127 P CA 1.280 64.450 63.100 0.117 0.000 0.808 127 P CB -0.059 31.747 31.700 0.176 0.000 0.779 128 E N -0.782 119.405 120.200 -0.023 0.000 2.152 128 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 128 E C 1.766 178.308 176.600 -0.098 0.000 0.983 128 E CA 0.955 57.330 56.400 -0.042 0.000 0.818 128 E CB -0.270 29.404 29.700 -0.044 0.000 0.758 128 E HN 0.210 nan 8.360 nan 0.000 0.467 129 M N 0.027 119.563 119.600 -0.107 0.000 2.081 129 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 129 M C 2.282 178.500 176.300 -0.137 0.000 1.075 129 M CA 0.840 56.078 55.300 -0.104 0.000 1.133 129 M CB -0.326 32.259 32.600 -0.026 0.000 1.330 129 M HN 0.107 nan 8.290 nan 0.000 0.414 130 L N 0.989 122.092 121.223 -0.200 0.000 2.010 130 L HA -0.283 4.057 4.340 -0.001 0.000 0.219 130 L C 2.442 178.964 176.870 -0.579 0.000 1.077 130 L CA 1.922 56.485 54.840 -0.462 0.000 0.773 130 L CB -1.170 40.310 42.059 -0.965 0.000 0.892 130 L HN 0.331 nan 8.230 nan 0.000 0.436 131 K N -0.930 119.199 120.400 -0.452 0.000 2.152 131 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 131 K C 2.098 178.594 176.600 -0.173 0.000 1.048 131 K CA 1.595 57.786 56.287 -0.159 0.000 0.933 131 K CB -0.102 32.440 32.500 0.070 0.000 0.721 131 K HN 0.282 nan 8.250 nan 0.000 0.447 132 M N -0.340 119.101 119.600 -0.265 0.000 2.117 132 M HA -0.151 4.329 4.480 -0.001 0.000 0.262 132 M C 1.850 177.876 176.300 -0.456 0.000 1.065 132 M CA 1.635 56.715 55.300 -0.366 0.000 1.114 132 M CB -0.258 32.052 32.600 -0.484 0.000 1.361 132 M HN 0.046 nan 8.290 nan 0.000 0.408 133 F N 0.222 120.046 119.950 -0.210 0.000 2.146 133 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 133 F C 2.508 178.183 175.800 -0.207 0.000 1.096 133 F CA 1.630 59.490 58.000 -0.233 0.000 1.275 133 F CB -0.858 37.964 39.000 -0.297 0.000 1.008 133 F HN 0.151 nan 8.300 nan 0.000 0.480 134 E N 0.629 120.799 120.200 -0.049 0.000 2.085 134 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 134 E C 1.723 178.309 176.600 -0.024 0.000 0.994 134 E CA 1.893 58.287 56.400 -0.011 0.000 0.801 134 E CB -0.331 29.418 29.700 0.082 0.000 0.743 134 E HN 0.213 nan 8.360 nan 0.000 0.453 135 D N -0.558 119.812 120.400 -0.050 0.000 2.178 135 D HA -0.141 4.498 4.640 -0.001 0.000 0.202 135 D C 1.985 178.247 176.300 -0.063 0.000 0.974 135 D CA 0.993 54.958 54.000 -0.057 0.000 0.841 135 D CB -0.208 40.553 40.800 -0.065 0.000 0.953 135 D HN 0.083 nan 8.370 nan 0.000 0.478 136 R N 0.716 121.169 120.500 -0.077 0.000 2.075 136 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 136 R C 1.949 178.231 176.300 -0.030 0.000 1.126 136 R CA 0.939 57.005 56.100 -0.057 0.000 0.963 136 R CB -0.582 29.676 30.300 -0.071 0.000 0.858 136 R HN 0.158 nan 8.270 nan 0.000 0.435 137 L N -0.271 120.927 121.223 -0.042 0.000 2.599 137 L HA 0.010 4.350 4.340 -0.001 0.000 0.230 137 L C 1.681 178.514 176.870 -0.061 0.000 1.141 137 L CA -0.166 54.651 54.840 -0.038 0.000 0.877 137 L CB -0.094 41.936 42.059 -0.048 0.000 1.009 137 L HN 0.324 nan 8.230 nan 0.000 0.447 138 C N -0.509 118.726 119.300 -0.109 0.000 2.432 138 C HA -0.110 4.350 4.460 -0.001 0.000 0.282 138 C C 2.073 176.790 174.990 -0.455 0.000 1.388 138 C CA 0.668 59.531 59.018 -0.258 0.000 1.777 138 C CB -0.879 26.684 27.740 -0.294 0.000 1.882 138 C HN 0.548 nan 8.230 nan 0.000 0.520 139 H N -0.800 118.265 119.070 -0.009 0.000 3.078 139 H HA 0.245 4.801 4.556 0.000 0.000 0.263 139 H C 0.051 175.373 175.328 -0.010 0.000 1.177 139 H CA 0.119 56.162 56.048 -0.009 0.000 1.128 139 H CB 0.349 30.107 29.762 -0.007 0.000 1.623 139 H HN 0.540 nan 8.280 nan 0.000 0.592 140 K N 0.012 120.451 120.400 0.065 0.000 2.281 140 K HA 0.363 4.683 4.320 -0.001 0.000 0.242 140 K C 0.461 177.043 176.600 -0.030 0.000 0.971 140 K CA -0.594 55.714 56.287 0.035 0.000 0.834 140 K CB 2.253 34.783 32.500 0.049 0.000 1.181 140 K HN -0.238 nan 8.250 nan 0.000 0.435 141 T N 0.295 114.791 114.554 -0.097 0.000 2.809 141 T HA -0.009 4.341 4.350 -0.001 0.000 0.260 141 T C 0.174 174.568 174.700 -0.510 0.000 1.039 141 T CA 1.342 63.240 62.100 -0.337 0.000 1.141 141 T CB -0.131 68.456 68.868 -0.468 0.000 0.869 141 T HN 0.357 nan 8.240 nan 0.000 0.437 142 Y N -0.551 119.809 120.300 0.099 0.000 2.631 142 Y HA 0.463 5.012 4.550 -0.001 0.000 0.328 142 Y C 0.896 176.838 175.900 0.071 0.000 1.118 142 Y CA -1.673 56.513 58.100 0.143 0.000 1.206 142 Y CB 0.191 38.680 38.460 0.047 0.000 1.337 142 Y HN -0.250 nan 8.280 nan 0.000 0.515 143 L N 1.082 122.436 121.223 0.217 0.000 2.187 143 L HA -0.187 4.153 4.340 -0.001 0.000 0.213 143 L C 1.022 177.929 176.870 0.060 0.000 1.100 143 L CA 1.840 56.711 54.840 0.052 0.000 0.765 143 L CB -0.969 41.083 42.059 -0.012 0.000 0.904 143 L HN 0.661 nan 8.230 nan 0.000 0.437 144 N N -1.045 117.711 118.700 0.093 0.000 2.238 144 N HA 0.357 5.097 4.740 -0.001 0.000 0.235 144 N C 0.366 175.937 175.510 0.101 0.000 1.209 144 N CA 0.641 53.733 53.050 0.069 0.000 0.879 144 N CB 0.872 39.384 38.487 0.042 0.000 1.136 144 N HN 0.318 nan 8.380 nan 0.000 0.517 145 G N -0.164 108.717 108.800 0.134 0.000 2.253 145 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.190 145 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.190 145 G C -0.893 174.126 174.900 0.197 0.000 1.274 145 G CA -0.219 44.964 45.100 0.138 0.000 1.275 145 G HN 0.152 nan 8.290 nan 0.000 0.518 146 D N 1.225 121.772 120.400 0.246 0.000 2.368 146 D HA 0.249 4.889 4.640 -0.001 0.000 0.218 146 D C 0.123 176.635 176.300 0.354 0.000 1.112 146 D CA 0.480 54.640 54.000 0.267 0.000 0.834 146 D CB 0.024 40.973 40.800 0.248 0.000 0.953 146 D HN 0.410 nan 8.370 nan 0.000 0.505 147 H N -0.108 119.112 119.070 0.249 0.000 2.759 147 H HA 0.230 4.786 4.556 -0.000 0.000 0.354 147 H C -0.389 174.900 175.328 -0.065 0.000 1.074 147 H CA -0.683 55.435 56.048 0.116 0.000 1.226 147 H CB 2.546 32.352 29.762 0.074 0.000 1.648 147 H HN -0.258 nan 8.280 nan 0.000 0.529 148 V N 4.073 123.761 119.914 -0.377 0.000 2.540 148 V HA -0.030 4.090 4.120 -0.001 0.000 0.297 148 V C 0.916 176.855 176.094 -0.259 0.000 1.024 148 V CA 0.593 62.501 62.300 -0.653 0.000 1.105 148 V CB 0.587 31.834 31.823 -0.960 0.000 0.938 148 V HN 0.844 nan 8.190 nan 0.000 0.482 149 T N 1.348 115.770 114.554 -0.220 0.000 2.905 149 T HA 0.362 4.712 4.350 -0.001 0.000 0.283 149 T C 1.232 175.873 174.700 -0.098 0.000 1.031 149 T CA -0.102 61.944 62.100 -0.090 0.000 1.002 149 T CB 1.190 70.011 68.868 -0.078 0.000 1.200 149 T HN 0.777 nan 8.240 nan 0.000 0.560 150 H N -0.762 118.302 119.070 -0.011 0.000 2.456 150 H HA 0.049 4.604 4.556 -0.001 0.000 0.296 150 H C -1.417 173.916 175.328 0.009 0.000 1.079 150 H CA 1.130 57.206 56.048 0.046 0.000 1.322 150 H CB -1.933 27.849 29.762 0.034 0.000 1.388 150 H HN 0.383 nan 8.280 nan 0.000 0.538 151 P HA -0.015 nan 4.420 nan 0.000 0.229 151 P C 1.185 178.390 177.300 -0.158 0.000 1.160 151 P CA 0.894 63.850 63.100 -0.241 0.000 0.777 151 P CB 0.134 31.667 31.700 -0.278 0.000 0.814 152 D N -0.904 119.371 120.400 -0.208 0.000 2.117 152 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 152 D C 1.487 177.668 176.300 -0.199 0.000 0.987 152 D CA 1.254 55.174 54.000 -0.134 0.000 0.829 152 D CB -0.454 40.118 40.800 -0.380 0.000 0.961 152 D HN 0.195 nan 8.370 nan 0.000 0.460 153 F N 0.554 120.524 119.950 0.032 0.000 2.367 153 F HA 0.070 4.596 4.527 -0.000 0.000 0.298 153 F C 2.509 178.371 175.800 0.103 0.000 1.094 153 F CA 0.399 58.431 58.000 0.053 0.000 1.409 153 F CB -0.576 38.397 39.000 -0.045 0.000 1.064 153 F HN -0.135 nan 8.300 nan 0.000 0.528 154 M N -0.605 119.090 119.600 0.159 0.000 2.117 154 M HA -0.223 4.257 4.480 -0.001 0.000 0.262 154 M C 2.341 178.647 176.300 0.010 0.000 1.065 154 M CA 1.564 56.906 55.300 0.070 0.000 1.114 154 M CB -0.495 32.109 32.600 0.006 0.000 1.361 154 M HN 0.202 nan 8.290 nan 0.000 0.408 155 L N -1.107 120.092 121.223 -0.040 0.000 2.131 155 L HA -0.202 4.138 4.340 -0.001 0.000 0.206 155 L C 2.521 179.431 176.870 0.066 0.000 1.087 155 L CA 1.330 56.071 54.840 -0.165 0.000 0.767 155 L CB -0.394 41.413 42.059 -0.420 0.000 0.917 155 L HN 0.275 nan 8.230 nan 0.000 0.441 156 Y N 1.076 121.469 120.300 0.155 0.000 2.128 156 Y HA -0.359 4.191 4.550 -0.001 0.000 0.284 156 Y C 2.268 178.250 175.900 0.137 0.000 1.154 156 Y CA 2.324 60.532 58.100 0.180 0.000 1.149 156 Y CB -0.238 38.311 38.460 0.150 0.000 0.976 156 Y HN 0.419 nan 8.280 nan 0.000 0.505 157 D N -0.299 120.191 120.400 0.151 0.000 2.117 157 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 157 D C 2.195 178.503 176.300 0.014 0.000 0.982 157 D CA 1.392 55.440 54.000 0.080 0.000 0.828 157 D CB -0.303 40.590 40.800 0.155 0.000 0.967 157 D HN 0.412 nan 8.370 nan 0.000 0.464 158 A N 0.639 123.458 122.820 -0.001 0.000 1.841 158 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 158 A C 2.391 179.975 177.584 -0.001 0.000 1.199 158 A CA 1.625 53.659 52.037 -0.005 0.000 0.621 158 A CB -1.185 17.775 19.000 -0.066 0.000 0.835 158 A HN 0.383 nan 8.150 nan 0.000 0.445 159 L N -0.652 120.535 121.223 -0.060 0.000 1.997 159 L HA -0.306 4.034 4.340 -0.001 0.000 0.216 159 L C 2.499 179.338 176.870 -0.051 0.000 1.074 159 L CA 2.153 56.961 54.840 -0.054 0.000 0.763 159 L CB -0.913 41.105 42.059 -0.068 0.000 0.890 159 L HN 0.536 nan 8.230 nan 0.000 0.434 160 D N -0.482 119.822 120.400 -0.161 0.000 2.172 160 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 160 D C 2.006 178.409 176.300 0.171 0.000 0.999 160 D CA 1.326 55.285 54.000 -0.070 0.000 0.856 160 D CB 0.133 40.865 40.800 -0.113 0.000 0.934 160 D HN 0.061 nan 8.370 nan 0.000 0.453 161 V N -0.108 119.908 119.914 0.171 0.000 2.302 161 V HA -0.141 3.979 4.120 -0.001 0.000 0.243 161 V C 2.524 178.847 176.094 0.382 0.000 1.036 161 V CA 1.412 63.884 62.300 0.287 0.000 1.020 161 V CB -0.099 31.828 31.823 0.172 0.000 0.657 161 V HN 0.362 nan 8.190 nan 0.000 0.453 162 V N -2.228 117.844 119.914 0.262 0.000 3.078 162 V HA -0.080 4.040 4.120 -0.001 0.000 0.265 162 V C 2.156 178.386 176.094 0.226 0.000 1.122 162 V CA 1.214 63.672 62.300 0.264 0.000 1.141 162 V CB -0.743 31.204 31.823 0.206 0.000 0.735 162 V HN 0.366 nan 8.190 nan 0.000 0.498 163 L N -0.699 120.634 121.223 0.184 0.000 2.313 163 L HA 0.165 4.505 4.340 -0.001 0.000 0.214 163 L C 2.231 179.154 176.870 0.088 0.000 1.119 163 L CA 1.454 56.340 54.840 0.077 0.000 0.809 163 L CB -1.211 40.823 42.059 -0.041 0.000 0.933 163 L HN 0.396 nan 8.230 nan 0.000 0.449 164 Y N -2.211 118.265 120.300 0.294 0.000 2.420 164 Y HA -0.065 4.485 4.550 -0.001 0.000 0.292 164 Y C 2.513 178.706 175.900 0.489 0.000 1.119 164 Y CA 0.812 59.150 58.100 0.397 0.000 1.229 164 Y CB -0.144 38.608 38.460 0.485 0.000 1.026 164 Y HN 0.067 nan 8.280 nan 0.000 0.554 165 M N -0.761 119.150 119.600 0.519 0.000 2.288 165 M HA -0.082 4.398 4.480 -0.001 0.000 0.266 165 M C -0.375 176.003 176.300 0.130 0.000 1.072 165 M CA 1.465 56.834 55.300 0.115 0.000 1.132 165 M CB 0.454 32.971 32.600 -0.138 0.000 1.386 165 M HN 0.079 nan 8.290 nan 0.000 0.432 166 D N -1.139 119.347 120.400 0.143 0.000 2.634 166 D HA 0.186 4.825 4.640 -0.001 0.000 0.236 166 D C -2.440 173.905 176.300 0.075 0.000 1.323 166 D CA -1.196 52.858 54.000 0.090 0.000 0.884 166 D CB 0.745 41.581 40.800 0.060 0.000 1.496 166 D HN -0.116 nan 8.370 nan 0.000 0.525 167 P HA -0.001 nan 4.420 nan 0.000 0.234 167 P C 1.049 178.363 177.300 0.024 0.000 1.162 167 P CA 0.959 64.075 63.100 0.027 0.000 0.759 167 P CB 0.049 31.757 31.700 0.013 0.000 0.813 168 M N -2.340 117.279 119.600 0.031 0.000 2.333 168 M HA 0.061 4.540 4.480 -0.001 0.000 0.257 168 M C 1.575 177.896 176.300 0.035 0.000 1.078 168 M CA 0.119 55.432 55.300 0.022 0.000 1.005 168 M CB -0.243 32.362 32.600 0.009 0.000 1.444 168 M HN 0.097 nan 8.290 nan 0.000 0.496 169 C N -0.341 118.996 119.300 0.062 0.000 2.432 169 C HA 0.008 4.467 4.460 -0.001 0.000 0.282 169 C C 1.922 177.030 174.990 0.197 0.000 1.388 169 C CA 0.190 59.270 59.018 0.103 0.000 1.777 169 C CB -1.424 26.373 27.740 0.097 0.000 1.882 169 C HN 0.556 nan 8.230 nan 0.000 0.520 170 L N 0.508 121.828 121.223 0.161 0.000 2.554 170 L HA 0.186 4.526 4.340 -0.001 0.000 0.225 170 L C 0.136 177.064 176.870 0.097 0.000 1.104 170 L CA -0.007 54.971 54.840 0.230 0.000 0.866 170 L CB -0.595 41.565 42.059 0.167 0.000 1.047 170 L HN 0.190 nan 8.230 nan 0.000 0.468 171 D N 1.213 121.623 120.400 0.016 0.000 2.525 171 D HA 0.214 4.854 4.640 -0.001 0.000 0.235 171 D C 1.126 177.320 176.300 -0.175 0.000 1.137 171 D CA 1.099 55.067 54.000 -0.053 0.000 0.868 171 D CB 1.160 41.928 40.800 -0.054 0.000 1.180 171 D HN 0.212 nan 8.370 nan 0.000 0.465 172 A N 1.473 124.154 122.820 -0.231 0.000 3.682 172 A HA -0.232 4.087 4.320 -0.001 0.000 0.230 172 A C 0.351 177.575 177.584 -0.601 0.000 0.840 172 A CA 0.216 51.964 52.037 -0.480 0.000 1.755 172 A CB -1.928 16.633 19.000 -0.731 0.000 0.877 172 A HN 0.338 nan 8.150 nan 0.000 0.708 173 F N 0.701 120.646 119.950 -0.008 0.000 2.449 173 F HA 0.415 4.941 4.527 -0.001 0.000 0.344 173 F C -1.165 174.637 175.800 0.003 0.000 1.180 173 F CA -1.509 56.488 58.000 -0.004 0.000 1.209 173 F CB 1.155 40.157 39.000 0.002 0.000 1.440 173 F HN 0.058 nan 8.300 nan 0.000 0.526 174 P HA -0.143 nan 4.420 nan 0.000 0.219 174 P C 1.463 178.813 177.300 0.082 0.000 1.150 174 P CA 1.165 64.308 63.100 0.070 0.000 0.814 174 P CB 0.568 32.283 31.700 0.025 0.000 0.787 175 K N -0.670 119.783 120.400 0.087 0.000 2.097 175 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 175 K C 2.076 178.745 176.600 0.115 0.000 1.050 175 K CA 0.796 57.128 56.287 0.075 0.000 0.938 175 K CB -1.159 31.366 32.500 0.042 0.000 0.718 175 K HN 0.006 nan 8.250 nan 0.000 0.442 176 L N 0.049 121.346 121.223 0.124 0.000 2.027 176 L HA -0.129 4.210 4.340 -0.001 0.000 0.206 176 L C 2.009 178.985 176.870 0.177 0.000 1.074 176 L CA 1.363 56.274 54.840 0.118 0.000 0.745 176 L CB -0.836 41.273 42.059 0.084 0.000 0.898 176 L HN -0.054 nan 8.230 nan 0.000 0.433 177 V N -1.071 118.931 119.914 0.147 0.000 2.250 177 V HA -0.416 3.703 4.120 -0.001 0.000 0.250 177 V C 2.654 178.820 176.094 0.119 0.000 1.060 177 V CA 2.109 64.481 62.300 0.120 0.000 1.030 177 V CB -1.103 30.772 31.823 0.087 0.000 0.643 177 V HN 0.534 nan 8.190 nan 0.000 0.445 178 C N -0.727 118.638 119.300 0.108 0.000 2.440 178 C HA -0.105 4.355 4.460 -0.001 0.000 0.278 178 C C 2.563 177.615 174.990 0.103 0.000 1.295 178 C CA 0.822 59.887 59.018 0.079 0.000 1.738 178 C CB -1.275 26.495 27.740 0.051 0.000 1.987 178 C HN 0.668 nan 8.230 nan 0.000 0.492 179 F N 2.136 122.089 119.950 0.005 0.000 2.126 179 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 179 F C 2.398 178.245 175.800 0.079 0.000 1.096 179 F CA 2.099 60.105 58.000 0.010 0.000 1.255 179 F CB -0.386 38.613 39.000 -0.000 0.000 0.997 179 F HN 0.125 nan 8.300 nan 0.000 0.479 180 K N 0.604 121.128 120.400 0.207 0.000 2.002 180 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 180 K C 2.100 178.768 176.600 0.114 0.000 1.048 180 K CA 1.849 58.256 56.287 0.200 0.000 0.930 180 K CB -0.152 32.461 32.500 0.189 0.000 0.714 180 K HN 0.264 nan 8.250 nan 0.000 0.438 181 K N 0.180 120.622 120.400 0.071 0.000 2.152 181 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 181 K C 2.286 178.874 176.600 -0.021 0.000 1.048 181 K CA 1.292 57.600 56.287 0.036 0.000 0.933 181 K CB -0.166 32.350 32.500 0.028 0.000 0.721 181 K HN 0.154 nan 8.250 nan 0.000 0.447 182 R N 0.968 121.424 120.500 -0.074 0.000 2.075 182 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 182 R C 2.173 178.395 176.300 -0.130 0.000 1.126 182 R CA 0.946 56.981 56.100 -0.108 0.000 0.963 182 R CB 0.041 30.241 30.300 -0.168 0.000 0.858 182 R HN 0.063 nan 8.270 nan 0.000 0.435 183 I N 1.239 121.648 120.570 -0.269 0.000 2.315 183 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 183 I C 1.644 177.621 176.117 -0.234 0.000 1.117 183 I CA 1.513 62.621 61.300 -0.321 0.000 1.404 183 I CB -0.945 36.720 38.000 -0.558 0.000 1.071 183 I HN 0.279 nan 8.210 nan 0.000 0.419 184 E N 0.736 120.838 120.200 -0.164 0.000 2.347 184 E HA -0.034 4.316 4.350 -0.001 0.000 0.196 184 E C 1.870 178.438 176.600 -0.053 0.000 1.008 184 E CA 0.799 57.138 56.400 -0.101 0.000 0.852 184 E CB 0.001 29.704 29.700 0.005 0.000 0.783 184 E HN 0.429 nan 8.360 nan 0.000 0.505 185 A N 0.671 123.466 122.820 -0.041 0.000 2.307 185 A HA 0.150 4.470 4.320 -0.001 0.000 0.218 185 A C 0.688 178.273 177.584 0.000 0.000 1.228 185 A CA -0.232 51.795 52.037 -0.016 0.000 0.857 185 A CB -0.085 18.908 19.000 -0.011 0.000 0.897 185 A HN 0.056 nan 8.150 nan 0.000 0.495 186 I N 0.539 121.111 120.570 0.004 0.000 2.471 186 I HA 0.129 4.299 4.170 -0.001 0.000 0.286 186 I C -1.621 174.516 176.117 0.033 0.000 1.079 186 I CA -1.752 59.576 61.300 0.046 0.000 1.398 186 I CB 1.518 39.579 38.000 0.102 0.000 1.403 186 I HN 0.023 nan 8.210 nan 0.000 0.530 187 P HA -0.129 nan 4.420 nan 0.000 0.223 187 P C 0.957 178.262 177.300 0.009 0.000 1.151 187 P CA 1.008 64.114 63.100 0.010 0.000 0.787 187 P CB 0.215 31.917 31.700 0.003 0.000 0.788 188 Q N -1.192 118.613 119.800 0.009 0.000 2.172 188 Q HA -0.050 4.290 4.340 -0.001 0.000 0.200 188 Q C 1.908 177.922 176.000 0.024 0.000 0.964 188 Q CA 1.070 56.871 55.803 -0.003 0.000 0.855 188 Q CB -0.731 27.975 28.738 -0.053 0.000 0.918 188 Q HN 0.203 nan 8.270 nan 0.000 0.444 189 I N 0.566 121.149 120.570 0.022 0.000 2.286 189 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 189 I C 1.785 177.907 176.117 0.009 0.000 1.104 189 I CA 1.278 62.583 61.300 0.008 0.000 1.397 189 I CB -1.164 36.809 38.000 -0.045 0.000 1.072 189 I HN 0.246 nan 8.210 nan 0.000 0.417 190 D N 1.128 121.524 120.400 -0.007 0.000 2.106 190 D HA -0.277 4.363 4.640 -0.001 0.000 0.191 190 D C 2.272 178.570 176.300 -0.004 0.000 0.997 190 D CA 1.831 55.821 54.000 -0.017 0.000 0.834 190 D CB 0.076 40.870 40.800 -0.010 0.000 0.956 190 D HN 0.167 nan 8.370 nan 0.000 0.448 191 K N -1.336 119.078 120.400 0.024 0.000 2.020 191 K HA -0.260 4.059 4.320 -0.001 0.000 0.212 191 K C 2.283 178.921 176.600 0.064 0.000 1.050 191 K CA 1.523 57.833 56.287 0.037 0.000 0.929 191 K CB -0.539 31.988 32.500 0.046 0.000 0.714 191 K HN 0.247 nan 8.250 nan 0.000 0.443 192 Y N 1.478 121.757 120.300 -0.034 0.000 2.128 192 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 192 Y C 1.607 177.481 175.900 -0.043 0.000 1.154 192 Y CA 1.630 59.725 58.100 -0.008 0.000 1.149 192 Y CB -0.253 38.207 38.460 -0.000 0.000 0.976 192 Y HN 0.062 nan 8.280 nan 0.000 0.505 193 L N 0.001 121.101 121.223 -0.204 0.000 2.450 193 L HA -0.197 4.143 4.340 -0.001 0.000 0.224 193 L C 1.954 178.623 176.870 -0.334 0.000 1.149 193 L CA 1.411 55.928 54.840 -0.537 0.000 0.816 193 L CB -0.456 41.359 42.059 -0.406 0.000 0.932 193 L HN 0.243 nan 8.230 nan 0.000 0.449 194 K N -0.983 119.326 120.400 -0.153 0.000 2.354 194 K HA 0.077 4.396 4.320 -0.001 0.000 0.194 194 K C 1.073 177.650 176.600 -0.038 0.000 1.045 194 K CA -0.148 56.098 56.287 -0.069 0.000 1.026 194 K CB 0.639 33.118 32.500 -0.034 0.000 0.866 194 K HN 0.026 nan 8.250 nan 0.000 0.530 195 S N 0.976 116.640 115.700 -0.060 0.000 2.566 195 S HA -0.055 4.415 4.470 -0.001 0.000 0.280 195 S C 1.377 175.972 174.600 -0.009 0.000 1.343 195 S CA 0.032 58.214 58.200 -0.030 0.000 1.036 195 S CB 0.816 63.994 63.200 -0.037 0.000 0.866 195 S HN 0.385 nan 8.310 nan 0.000 0.526 196 S N 3.739 119.445 115.700 0.010 0.000 2.419 196 S HA -0.088 4.381 4.470 -0.001 0.000 0.233 196 S C 1.498 176.108 174.600 0.017 0.000 1.016 196 S CA 0.868 59.079 58.200 0.019 0.000 0.974 196 S CB -0.298 62.914 63.200 0.019 0.000 0.786 196 S HN 0.775 nan 8.310 nan 0.000 0.492 197 K N 0.033 120.439 120.400 0.010 0.000 2.217 197 K HA 0.021 4.341 4.320 -0.001 0.000 0.202 197 K C 0.227 176.799 176.600 -0.047 0.000 1.051 197 K CA 0.319 56.627 56.287 0.036 0.000 0.952 197 K CB -0.174 32.429 32.500 0.171 0.000 0.736 197 K HN 0.556 nan 8.250 nan 0.000 0.453 198 Y N 1.987 122.071 120.300 -0.360 0.000 2.537 198 Y HA 0.060 4.610 4.550 -0.000 0.000 0.339 198 Y C -0.070 175.763 175.900 -0.112 0.000 1.066 198 Y CA -0.519 57.323 58.100 -0.429 0.000 1.357 198 Y CB 0.029 38.217 38.460 -0.453 0.000 1.175 198 Y HN -0.085 nan 8.280 nan 0.000 0.525 199 I N 7.791 128.093 120.570 -0.447 0.000 2.294 199 I HA 0.160 4.329 4.170 -0.001 0.000 0.295 199 I C 1.006 176.652 176.117 -0.786 0.000 1.098 199 I CA 0.222 61.276 61.300 -0.410 0.000 1.277 199 I CB 0.790 38.700 38.000 -0.151 0.000 1.434 199 I HN 0.891 nan 8.210 nan 0.000 0.498 200 A N 7.824 130.254 122.820 -0.650 0.000 2.072 200 A HA 0.052 4.372 4.320 -0.001 0.000 0.216 200 A C 0.478 178.056 177.584 -0.011 0.000 1.156 200 A CA 0.532 52.316 52.037 -0.422 0.000 0.701 200 A CB 0.318 19.306 19.000 -0.019 0.000 0.816 200 A HN 0.765 nan 8.150 nan 0.000 0.458 201 W N -0.189 120.963 121.300 -0.247 0.000 3.153 201 W HA 0.378 5.038 4.660 -0.001 0.000 0.316 201 W C -3.188 173.196 176.519 -0.225 0.000 1.255 201 W CA -1.415 55.783 57.345 -0.246 0.000 1.192 201 W CB 1.128 30.465 29.460 -0.206 0.000 1.400 201 W HN -0.120 nan 8.180 nan 0.000 0.568 202 P HA 0.121 nan 4.420 nan 0.000 0.276 202 P C 0.564 177.124 177.300 -1.234 0.000 1.261 202 P CA -0.199 61.954 63.100 -1.579 0.000 0.800 202 P CB 1.523 32.517 31.700 -1.177 0.000 1.066 203 L N -0.839 119.457 121.223 -1.546 0.000 2.044 203 L HA -0.015 4.325 4.340 -0.001 0.000 0.205 203 L C 1.704 178.183 176.870 -0.652 0.000 1.075 203 L CA 1.895 56.184 54.840 -0.917 0.000 0.747 203 L CB -1.209 40.280 42.059 -0.951 0.000 0.903 203 L HN 0.413 nan 8.230 nan 0.000 0.435 204 Q N -1.337 118.010 119.800 -0.756 0.000 2.699 204 Q HA 0.460 4.799 4.340 -0.001 0.000 0.240 204 Q C 0.088 175.697 176.000 -0.651 0.000 1.033 204 Q CA -0.494 54.986 55.803 -0.538 0.000 0.938 204 Q CB 0.004 28.417 28.738 -0.542 0.000 1.312 204 Q HN 0.169 nan 8.270 nan 0.000 0.507 205 G N -0.266 108.249 108.800 -0.475 0.000 2.544 205 G HA2 0.016 3.976 3.960 -0.001 0.000 0.242 205 G HA3 0.016 3.976 3.960 -0.001 0.000 0.242 205 G C 0.368 174.993 174.900 -0.459 0.000 1.247 205 G CA -0.450 44.280 45.100 -0.617 0.000 0.840 205 G HN 0.587 nan 8.290 nan 0.000 0.578 206 W N 0.012 121.155 121.300 -0.262 0.000 2.321 206 W HA -0.163 4.497 4.660 -0.000 0.000 0.285 206 W C 2.324 178.754 176.519 -0.149 0.000 1.213 206 W CA 1.328 58.559 57.345 -0.190 0.000 1.205 206 W CB -0.211 29.163 29.460 -0.145 0.000 1.134 206 W HN 0.710 nan 8.180 nan 0.000 0.549 207 Q N 0.351 120.218 119.800 0.111 0.000 2.403 207 Q HA 0.220 4.560 4.340 -0.001 0.000 0.203 207 Q C 0.654 176.663 176.000 0.015 0.000 0.932 207 Q CA 0.484 56.331 55.803 0.074 0.000 0.945 207 Q CB -0.417 28.375 28.738 0.091 0.000 1.045 207 Q HN 0.005 nan 8.270 nan 0.000 0.511 208 A N 0.672 123.395 122.820 -0.162 0.000 2.286 208 A HA 0.398 4.718 4.320 -0.001 0.000 0.286 208 A C 0.808 178.180 177.584 -0.354 0.000 1.097 208 A CA -0.161 51.607 52.037 -0.448 0.000 0.821 208 A CB 0.752 19.034 19.000 -1.197 0.000 1.076 208 A HN 0.234 nan 8.150 nan 0.000 0.490 209 T N 0.214 114.553 114.554 -0.358 0.000 3.023 209 T HA 0.113 4.462 4.350 -0.001 0.000 0.266 209 T C -0.175 174.263 174.700 -0.437 0.000 1.093 209 T CA 1.254 63.193 62.100 -0.269 0.000 1.129 209 T CB -0.378 68.394 68.868 -0.159 0.000 0.899 209 T HN 0.483 nan 8.240 nan 0.000 0.491 210 F N -0.011 119.466 119.950 -0.789 0.000 2.556 210 F HA 0.571 5.097 4.527 -0.001 0.000 0.314 210 F C 0.711 176.210 175.800 -0.501 0.000 1.106 210 F CA -0.584 56.983 58.000 -0.722 0.000 0.911 210 F CB 1.478 39.767 39.000 -1.185 0.000 1.190 210 F HN 0.136 nan 8.300 nan 0.000 0.448 211 G N 2.759 110.762 108.800 -1.328 0.000 2.148 211 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.254 211 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.254 211 G C 0.329 174.581 174.900 -1.079 0.000 0.981 211 G CA 0.274 44.556 45.100 -1.364 0.000 0.670 211 G HN 1.377 nan 8.290 nan 0.000 0.528 212 G N -1.028 107.458 108.800 -0.524 0.000 2.849 212 G HA2 0.814 4.774 3.960 -0.001 0.000 0.174 212 G HA3 0.814 4.774 3.960 -0.001 0.000 0.174 212 G C 1.281 176.223 174.900 0.071 0.000 1.370 212 G CA 0.991 45.891 45.100 -0.334 0.000 1.040 212 G HN 1.915 nan 8.290 nan 0.000 0.582 213 G N -0.370 108.520 108.800 0.149 0.000 2.633 213 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.263 213 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.263 213 G C -0.540 174.610 174.900 0.416 0.000 1.310 213 G CA 0.464 45.714 45.100 0.249 0.000 0.914 213 G HN 0.891 nan 8.290 nan 0.000 0.569 214 D N 0.552 121.121 120.400 0.282 0.000 2.634 214 D HA 0.595 5.235 4.640 -0.001 0.000 0.318 214 D C 0.671 176.877 176.300 -0.156 0.000 1.226 214 D CA 0.966 55.103 54.000 0.229 0.000 0.899 214 D CB -0.331 40.575 40.800 0.177 0.000 1.025 214 D HN 1.130 nan 8.370 nan 0.000 0.501 215 H N -0.901 117.780 119.070 -0.649 0.000 2.927 215 H HA 0.744 5.300 4.556 -0.001 0.000 0.316 215 H C -2.602 172.030 175.328 -1.160 0.000 1.403 215 H CA -2.246 53.403 56.048 -0.666 0.000 1.288 215 H CB -0.555 29.076 29.762 -0.219 0.000 1.944 215 H HN -0.083 nan 8.280 nan 0.000 0.629 216 P HA -0.010 nan 4.420 nan 0.000 0.267 216 P C -2.238 174.881 177.300 -0.301 0.000 1.158 216 P CA -0.267 62.589 63.100 -0.407 0.000 0.756 216 P CB -0.248 31.352 31.700 -0.166 0.000 0.766 217 P HA 0.117 nan 4.420 nan 0.000 0.272 217 P C -0.991 176.516 177.300 0.345 0.000 1.254 217 P CA 0.210 63.484 63.100 0.290 0.000 0.795 217 P CB 0.138 32.121 31.700 0.472 0.000 1.022 218 K N 0.000 120.787 120.400 0.644 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 218 K CA 0.000 56.696 56.287 0.682 0.000 0.838 218 K CB 0.000 32.758 32.500 0.431 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543