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 3kta_1_C DATA FIRST_RESID 2 DATA SEQUENCE PYIEKLELKG FKSYGNKKVV IPFSKGFTAI VGANGSGKSN IGDAILFVLG DATA SEQUENCE GLSAKAXRAS RISDLIFAXX XXXPPAKYAE VAIYFNNEDR GFPIDEDEVV DATA SEQUENCE IRRRVYPDGR SSYWLNGRRA TRSEILDILT AAXISPDGYN IVLQGDITKF DATA SEQUENCE IKXSPLERRL LIDDISGI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.528 177.300 0.380 0.000 1.155 2 P CA 0.000 63.247 63.100 0.245 0.000 0.800 2 P CB 0.000 31.897 31.700 0.329 0.000 0.726 3 Y N -2.059 118.446 120.300 0.341 0.000 2.638 3 Y HA 0.717 5.267 4.550 0.001 0.000 0.335 3 Y C -1.058 175.012 175.900 0.283 0.000 1.155 3 Y CA -1.470 56.805 58.100 0.292 0.000 1.046 3 Y CB 0.778 39.334 38.460 0.161 0.000 1.303 3 Y HN 0.209 nan 8.280 nan 0.000 0.460 4 I N 3.071 123.807 120.570 0.277 0.000 2.379 4 I HA 0.139 4.310 4.170 0.001 0.000 0.290 4 I C 0.568 176.815 176.117 0.217 0.000 1.063 4 I CA 0.168 61.438 61.300 -0.049 0.000 1.351 4 I CB 1.070 38.932 38.000 -0.229 0.000 1.410 4 I HN 0.804 nan 8.210 nan 0.000 0.505 5 E N 6.254 126.514 120.200 0.099 0.000 2.086 5 E HA -0.040 4.311 4.350 0.001 0.000 0.190 5 E C 0.097 176.800 176.600 0.173 0.000 0.975 5 E CA 0.785 57.292 56.400 0.179 0.000 0.813 5 E CB 0.246 29.977 29.700 0.052 0.000 0.768 5 E HN 0.646 nan 8.360 nan 0.000 0.457 6 K N -0.483 119.998 120.400 0.135 0.000 2.642 6 K HA 0.453 4.773 4.320 0.001 0.000 0.290 6 K C -1.578 175.111 176.600 0.148 0.000 1.006 6 K CA -0.658 55.676 56.287 0.077 0.000 0.869 6 K CB 1.113 33.527 32.500 -0.143 0.000 1.499 6 K HN -0.123 nan 8.250 nan 0.000 0.403 7 L N 1.178 122.464 121.223 0.104 0.000 2.346 7 L HA 0.479 4.820 4.340 0.001 0.000 0.274 7 L C -0.907 175.969 176.870 0.009 0.000 1.007 7 L CA -0.761 54.136 54.840 0.095 0.000 0.818 7 L CB 2.201 44.317 42.059 0.096 0.000 1.284 7 L HN 0.716 nan 8.230 nan 0.000 0.424 8 E N 3.387 123.621 120.200 0.058 0.000 2.199 8 E HA 0.525 4.876 4.350 0.001 0.000 0.265 8 E C -1.524 175.063 176.600 -0.022 0.000 0.882 8 E CA -0.803 55.603 56.400 0.011 0.000 0.759 8 E CB 2.576 32.327 29.700 0.086 0.000 1.148 8 E HN 0.172 nan 8.360 nan 0.000 0.412 9 L N 3.039 124.222 121.223 -0.066 0.000 2.341 9 L HA 0.457 4.798 4.340 0.001 0.000 0.278 9 L C -0.621 176.263 176.870 0.023 0.000 1.005 9 L CA -0.607 54.201 54.840 -0.053 0.000 0.818 9 L CB 1.408 43.375 42.059 -0.152 0.000 1.259 9 L HN 0.341 nan 8.230 nan 0.000 0.418 10 K N 1.592 122.041 120.400 0.083 0.000 2.613 10 K HA 0.625 4.946 4.320 0.001 0.000 0.248 10 K C 0.448 177.096 176.600 0.079 0.000 0.959 10 K CA 0.255 56.585 56.287 0.072 0.000 0.855 10 K CB 1.220 33.792 32.500 0.120 0.000 1.143 10 K HN 0.652 nan 8.250 nan 0.000 0.437 11 G N 3.430 112.231 108.800 0.002 0.000 2.153 11 G HA2 -0.286 3.675 3.960 0.001 0.000 0.252 11 G HA3 -0.286 3.675 3.960 0.001 0.000 0.252 11 G C -0.537 174.431 174.900 0.115 0.000 0.994 11 G CA 0.449 45.555 45.100 0.011 0.000 0.698 11 G HN 0.501 nan 8.290 nan 0.000 0.521 12 F N 1.775 121.728 119.950 0.005 0.000 2.385 12 F HA 0.566 5.094 4.527 0.001 0.000 0.360 12 F C 1.366 177.231 175.800 0.108 0.000 1.122 12 F CA -0.294 57.699 58.000 -0.012 0.000 1.090 12 F CB 0.493 39.446 39.000 -0.079 0.000 1.150 12 F HN 0.294 nan 8.300 nan 0.000 0.472 13 K N 1.499 121.610 120.400 -0.482 0.000 1.770 13 K HA -0.349 3.971 4.320 0.001 0.000 0.116 13 K C 1.343 178.022 176.600 0.131 0.000 1.151 13 K CA 2.222 58.372 56.287 -0.228 0.000 0.383 13 K CB -1.451 30.857 32.500 -0.319 0.000 0.607 13 K HN 0.702 nan 8.250 nan 0.000 0.907 14 S N -0.125 115.644 115.700 0.116 0.000 2.603 14 S HA 0.005 4.475 4.470 0.001 0.000 0.220 14 S C 1.417 175.896 174.600 -0.200 0.000 0.967 14 S CA 0.520 58.741 58.200 0.035 0.000 0.920 14 S CB -0.147 62.981 63.200 -0.120 0.000 0.773 14 S HN 0.426 nan 8.310 nan 0.000 0.529 15 Y N 2.696 122.977 120.300 -0.032 0.000 2.529 15 Y HA 0.356 4.906 4.550 0.001 0.000 0.290 15 Y C 1.789 177.447 175.900 -0.403 0.000 1.177 15 Y CA 0.157 58.177 58.100 -0.134 0.000 1.305 15 Y CB -0.473 37.983 38.460 -0.008 0.000 1.047 15 Y HN 0.554 nan 8.280 nan 0.000 0.522 16 G N 0.497 108.747 108.800 -0.918 0.000 2.741 16 G HA2 -0.305 3.655 3.960 0.001 0.000 0.222 16 G HA3 -0.305 3.655 3.960 0.001 0.000 0.222 16 G C 0.426 174.853 174.900 -0.788 0.000 1.364 16 G CA -0.022 44.141 45.100 -1.561 0.000 0.866 16 G HN 0.290 nan 8.290 nan 0.000 0.555 17 N N 0.295 118.692 118.700 -0.504 0.000 2.373 17 N HA 0.034 4.774 4.740 0.001 0.000 0.181 17 N C 0.569 175.995 175.510 -0.140 0.000 1.082 17 N CA 0.668 53.590 53.050 -0.214 0.000 0.885 17 N CB 0.273 38.700 38.487 -0.099 0.000 0.977 17 N HN 0.527 nan 8.380 nan 0.000 0.462 18 K N 1.646 121.962 120.400 -0.140 0.000 2.258 18 K HA 0.151 4.471 4.320 0.001 0.000 0.284 18 K C 0.289 176.855 176.600 -0.056 0.000 1.051 18 K CA -0.409 55.830 56.287 -0.080 0.000 0.923 18 K CB 1.708 34.165 32.500 -0.071 0.000 1.046 18 K HN -0.096 nan 8.250 nan 0.000 0.474 19 K N 2.739 123.119 120.400 -0.033 0.000 2.466 19 K HA -0.016 4.305 4.320 0.001 0.000 0.278 19 K C -0.767 175.818 176.600 -0.025 0.000 1.048 19 K CA 0.034 56.310 56.287 -0.018 0.000 1.088 19 K CB 0.359 32.853 32.500 -0.010 0.000 0.884 19 K HN 0.269 nan 8.250 nan 0.000 0.478 20 V N 5.605 125.505 119.914 -0.023 0.000 2.417 20 V HA 0.232 4.353 4.120 0.001 0.000 0.291 20 V C -0.333 175.712 176.094 -0.081 0.000 1.024 20 V CA -0.924 61.357 62.300 -0.031 0.000 0.861 20 V CB 1.703 33.542 31.823 0.027 0.000 0.985 20 V HN 0.482 nan 8.190 nan 0.000 0.436 21 V N 6.577 126.434 119.914 -0.094 0.000 2.394 21 V HA 0.513 4.633 4.120 0.001 0.000 0.282 21 V C -0.142 175.846 176.094 -0.177 0.000 1.031 21 V CA -0.344 61.876 62.300 -0.133 0.000 0.881 21 V CB 1.617 33.358 31.823 -0.138 0.000 0.982 21 V HN 0.686 nan 8.190 nan 0.000 0.451 22 I N 7.469 127.898 120.570 -0.235 0.000 2.466 22 I HA 0.374 4.545 4.170 0.001 0.000 0.279 22 I C -2.549 173.215 176.117 -0.588 0.000 1.033 22 I CA -1.736 59.335 61.300 -0.382 0.000 1.123 22 I CB 2.322 40.095 38.000 -0.379 0.000 1.237 22 I HN 0.438 nan 8.210 nan 0.000 0.460 23 P HA 0.463 nan 4.420 nan 0.000 0.284 23 P C -1.191 175.715 177.300 -0.657 0.000 1.258 23 P CA -0.283 62.552 63.100 -0.442 0.000 0.824 23 P CB 1.081 32.644 31.700 -0.227 0.000 1.038 24 F N -0.749 119.205 119.950 0.007 0.000 2.563 24 F HA 0.368 4.896 4.527 0.001 0.000 0.316 24 F C 1.151 176.972 175.800 0.035 0.000 1.076 24 F CA -0.912 57.103 58.000 0.024 0.000 0.921 24 F CB 1.860 40.886 39.000 0.043 0.000 1.209 24 F HN 0.159 nan 8.300 nan 0.000 0.462 25 S N 1.469 117.290 115.700 0.202 0.000 2.572 25 S HA 0.041 4.511 4.470 0.001 0.000 0.279 25 S C 1.326 175.942 174.600 0.027 0.000 1.341 25 S CA -0.434 57.817 58.200 0.086 0.000 1.043 25 S CB 0.775 64.005 63.200 0.050 0.000 0.887 25 S HN 0.815 nan 8.310 nan 0.000 0.516 26 K N 2.968 123.255 120.400 -0.188 0.000 2.211 26 K HA -0.087 4.233 4.320 0.001 0.000 0.204 26 K C 1.234 177.670 176.600 -0.273 0.000 1.047 26 K CA 1.532 57.453 56.287 -0.610 0.000 0.935 26 K CB -0.610 31.333 32.500 -0.929 0.000 0.728 26 K HN 0.726 nan 8.250 nan 0.000 0.452 27 G N 0.404 109.148 108.800 -0.093 0.000 3.226 27 G HA2 0.076 4.037 3.960 0.001 0.000 0.190 27 G HA3 0.076 4.037 3.960 0.001 0.000 0.190 27 G C -0.723 174.263 174.900 0.143 0.000 1.988 27 G CA -0.404 44.705 45.100 0.014 0.000 0.859 27 G HN 0.206 nan 8.290 nan 0.000 0.631 28 F N 2.571 122.513 119.950 -0.013 0.000 2.375 28 F HA 0.649 5.176 4.527 0.001 0.000 0.361 28 F C -0.595 175.224 175.800 0.032 0.000 1.117 28 F CA -1.508 56.496 58.000 0.007 0.000 1.037 28 F CB 1.051 40.052 39.000 0.002 0.000 1.192 28 F HN 0.059 nan 8.300 nan 0.000 0.452 29 T N 5.932 120.657 114.554 0.285 0.000 2.794 29 T HA 0.765 5.116 4.350 0.001 0.000 0.280 29 T C -0.304 174.451 174.700 0.091 0.000 0.987 29 T CA -0.474 61.685 62.100 0.098 0.000 0.993 29 T CB 1.280 70.306 68.868 0.263 0.000 0.939 29 T HN 0.748 nan 8.240 nan 0.000 0.449 30 A N 3.597 126.363 122.820 -0.091 0.000 2.305 30 A HA 0.800 5.120 4.320 0.001 0.000 0.322 30 A C -0.357 177.255 177.584 0.046 0.000 1.187 30 A CA -0.733 51.300 52.037 -0.005 0.000 0.825 30 A CB 0.281 19.207 19.000 -0.124 0.000 1.164 30 A HN 0.875 nan 8.150 nan 0.000 0.498 31 I N 3.008 123.634 120.570 0.093 0.000 2.378 31 I HA 0.487 4.657 4.170 0.001 0.000 0.291 31 I C -0.203 175.956 176.117 0.070 0.000 0.992 31 I CA -0.783 60.571 61.300 0.090 0.000 1.154 31 I CB 1.766 39.847 38.000 0.135 0.000 1.315 31 I HN 0.562 nan 8.210 nan 0.000 0.448 32 V N 2.639 122.583 119.914 0.049 0.000 3.074 32 V HA 1.123 5.244 4.120 0.001 0.000 0.314 32 V C -0.159 175.958 176.094 0.039 0.000 1.117 32 V CA -0.480 61.845 62.300 0.040 0.000 1.014 32 V CB 1.687 33.523 31.823 0.022 0.000 1.057 32 V HN 0.984 nan 8.190 nan 0.000 0.438 33 G N 0.109 108.930 108.800 0.035 0.000 2.347 33 G HA2 0.654 4.615 3.960 0.001 0.000 0.303 33 G HA3 0.654 4.615 3.960 0.001 0.000 0.303 33 G C -0.510 174.406 174.900 0.026 0.000 1.481 33 G CA -0.183 44.934 45.100 0.029 0.000 0.914 33 G HN 1.888 nan 8.290 nan 0.000 0.638 34 A N 0.638 123.468 122.820 0.018 0.000 2.448 34 A HA 0.522 4.843 4.320 0.001 0.000 0.239 34 A C 0.788 178.383 177.584 0.018 0.000 1.080 34 A CA -0.158 51.887 52.037 0.015 0.000 0.779 34 A CB -0.005 19.000 19.000 0.007 0.000 1.026 34 A HN 0.785 nan 8.150 nan 0.000 0.499 35 N N 0.327 119.038 118.700 0.018 0.000 2.357 35 N HA 0.249 4.989 4.740 0.001 0.000 0.257 35 N C 1.197 176.716 175.510 0.014 0.000 1.250 35 N CA 1.688 54.750 53.050 0.019 0.000 0.862 35 N CB 0.509 39.006 38.487 0.017 0.000 1.066 35 N HN 1.344 nan 8.380 nan 0.000 0.468 36 G N 0.468 109.278 108.800 0.017 0.000 2.148 36 G HA2 -0.337 3.623 3.960 0.001 0.000 0.254 36 G HA3 -0.337 3.623 3.960 0.001 0.000 0.254 36 G C 0.944 175.842 174.900 -0.002 0.000 0.981 36 G CA 0.805 45.910 45.100 0.008 0.000 0.670 36 G HN 0.690 nan 8.290 nan 0.000 0.528 37 S N -1.203 114.499 115.700 0.003 0.000 2.470 37 S HA 0.442 4.913 4.470 0.001 0.000 0.225 37 S C 1.930 176.506 174.600 -0.041 0.000 1.006 37 S CA 1.345 59.535 58.200 -0.017 0.000 0.934 37 S CB 0.474 63.673 63.200 -0.002 0.000 0.778 37 S HN 2.267 nan 8.310 nan 0.000 0.517 38 G N 0.880 109.687 108.800 0.012 0.000 2.200 38 G HA2 -0.128 3.833 3.960 0.001 0.000 0.145 38 G HA3 -0.128 3.833 3.960 0.001 0.000 0.145 38 G C 0.613 175.641 174.900 0.213 0.000 1.021 38 G CA 0.075 45.206 45.100 0.053 0.000 0.720 38 G HN 0.410 nan 8.290 nan 0.000 0.494 39 K N 0.672 121.163 120.400 0.153 0.000 1.984 39 K HA 0.032 4.353 4.320 0.001 0.000 0.209 39 K C 2.523 179.226 176.600 0.172 0.000 1.046 39 K CA 1.603 57.989 56.287 0.164 0.000 0.934 39 K CB -0.262 32.307 32.500 0.116 0.000 0.717 39 K HN 0.207 nan 8.250 nan 0.000 0.438 40 S N 1.561 117.347 115.700 0.143 0.000 2.419 40 S HA -0.087 4.384 4.470 0.001 0.000 0.233 40 S C 1.538 176.248 174.600 0.184 0.000 1.016 40 S CA 1.067 59.351 58.200 0.139 0.000 0.974 40 S CB -0.320 62.945 63.200 0.108 0.000 0.786 40 S HN 0.264 nan 8.310 nan 0.000 0.492 41 N N 1.714 120.556 118.700 0.237 0.000 2.289 41 N HA 0.021 4.762 4.740 0.001 0.000 0.184 41 N C 1.462 177.180 175.510 0.347 0.000 1.016 41 N CA 0.777 54.032 53.050 0.341 0.000 0.872 41 N CB -0.413 38.325 38.487 0.418 0.000 0.973 41 N HN 0.440 nan 8.380 nan 0.000 0.433 42 I N 0.190 120.907 120.570 0.245 0.000 2.226 42 I HA -0.165 4.006 4.170 0.001 0.000 0.245 42 I C 2.398 178.571 176.117 0.094 0.000 1.100 42 I CA 1.233 62.596 61.300 0.106 0.000 1.374 42 I CB -0.684 37.392 38.000 0.126 0.000 1.057 42 I HN 0.136 nan 8.210 nan 0.000 0.413 43 G N 0.608 109.481 108.800 0.121 0.000 2.442 43 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 43 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 43 G C 1.241 176.212 174.900 0.119 0.000 1.141 43 G CA 0.980 46.138 45.100 0.096 0.000 0.763 43 G HN 0.300 nan 8.290 nan 0.000 0.554 44 D N 0.944 121.459 120.400 0.191 0.000 2.178 44 D HA 0.004 4.644 4.640 0.001 0.000 0.202 44 D C 2.793 179.241 176.300 0.247 0.000 0.974 44 D CA 1.064 55.232 54.000 0.279 0.000 0.841 44 D CB -0.408 40.621 40.800 0.382 0.000 0.953 44 D HN 0.313 nan 8.370 nan 0.000 0.478 45 A N 0.806 123.608 122.820 -0.029 0.000 1.902 45 A HA -0.144 4.177 4.320 0.001 0.000 0.217 45 A C 2.349 179.850 177.584 -0.139 0.000 1.181 45 A CA 0.879 52.561 52.037 -0.592 0.000 0.623 45 A CB -0.656 17.933 19.000 -0.684 0.000 0.818 45 A HN 0.190 nan 8.150 nan 0.000 0.443 46 I N -0.406 120.146 120.570 -0.029 0.000 2.202 46 I HA -0.248 3.922 4.170 0.001 0.000 0.242 46 I C 2.390 178.558 176.117 0.086 0.000 1.091 46 I CA 1.054 62.366 61.300 0.020 0.000 1.368 46 I CB -0.400 37.600 38.000 -0.001 0.000 1.058 46 I HN 0.293 nan 8.210 nan 0.000 0.410 47 L N -0.107 121.187 121.223 0.119 0.000 2.013 47 L HA -0.271 4.069 4.340 0.001 0.000 0.212 47 L C 2.641 179.630 176.870 0.198 0.000 1.073 47 L CA 1.619 56.548 54.840 0.150 0.000 0.753 47 L CB -0.716 41.444 42.059 0.168 0.000 0.890 47 L HN 0.224 nan 8.230 nan 0.000 0.432 48 F N 0.017 120.017 119.950 0.084 0.000 2.075 48 F HA -0.226 4.301 4.527 0.001 0.000 0.297 48 F C 2.388 178.244 175.800 0.093 0.000 1.113 48 F CA 1.774 59.840 58.000 0.109 0.000 1.218 48 F CB -0.440 38.640 39.000 0.132 0.000 0.984 48 F HN -0.216 nan 8.300 nan 0.000 0.472 49 V N 1.066 120.997 119.914 0.028 0.000 2.759 49 V HA -0.164 3.956 4.120 0.001 0.000 0.256 49 V C 1.779 177.905 176.094 0.054 0.000 1.080 49 V CA 1.481 63.745 62.300 -0.061 0.000 1.101 49 V CB -0.474 31.374 31.823 0.042 0.000 0.698 49 V HN 0.398 nan 8.190 nan 0.000 0.477 50 L N 0.424 121.699 121.223 0.086 0.000 2.612 50 L HA 0.366 4.707 4.340 0.001 0.000 0.230 50 L C 1.517 178.429 176.870 0.070 0.000 1.140 50 L CA 0.799 55.704 54.840 0.108 0.000 0.896 50 L CB -0.363 41.769 42.059 0.123 0.000 1.065 50 L HN 0.513 nan 8.230 nan 0.000 0.447 51 G N -0.080 108.766 108.800 0.077 0.000 2.131 51 G HA2 -0.193 3.768 3.960 0.001 0.000 0.201 51 G HA3 -0.193 3.768 3.960 0.001 0.000 0.201 51 G C 0.531 175.471 174.900 0.067 0.000 1.000 51 G CA -0.355 44.791 45.100 0.078 0.000 0.680 51 G HN 0.485 nan 8.290 nan 0.000 0.514 52 G N -0.709 108.142 108.800 0.085 0.000 2.353 52 G HA2 0.464 4.424 3.960 0.001 0.000 0.239 52 G HA3 0.464 4.424 3.960 0.001 0.000 0.239 52 G C 0.953 175.926 174.900 0.121 0.000 1.295 52 G CA 0.125 45.290 45.100 0.109 0.000 0.884 52 G HN 0.691 nan 8.290 nan 0.000 0.537 53 L N 1.520 122.802 121.223 0.098 0.000 2.781 53 L HA 0.194 4.534 4.340 0.001 0.000 0.245 53 L C 1.722 178.646 176.870 0.090 0.000 1.118 53 L CA 0.006 54.904 54.840 0.095 0.000 0.918 53 L CB 0.595 42.693 42.059 0.066 0.000 1.246 53 L HN 0.530 nan 8.230 nan 0.000 0.526 54 S N 0.926 116.677 115.700 0.085 0.000 2.503 54 S HA 0.273 4.743 4.470 0.001 0.000 0.317 54 S C 1.437 176.086 174.600 0.081 0.000 1.162 54 S CA 0.243 58.486 58.200 0.071 0.000 1.124 54 S CB 0.917 64.151 63.200 0.057 0.000 1.207 54 S HN 0.311 nan 8.310 nan 0.000 0.538 55 A N 5.871 128.735 122.820 0.073 0.000 1.903 55 A HA -0.200 4.120 4.320 0.001 0.000 0.219 55 A C 2.119 179.737 177.584 0.056 0.000 1.191 55 A CA 2.111 54.188 52.037 0.067 0.000 0.638 55 A CB -0.679 18.353 19.000 0.053 0.000 0.823 55 A HN 0.871 nan 8.150 nan 0.000 0.451 56 K N -0.126 120.301 120.400 0.045 0.000 2.009 56 K HA -0.008 4.313 4.320 0.001 0.000 0.210 56 K C 1.301 177.927 176.600 0.044 0.000 1.049 56 K CA 1.030 57.339 56.287 0.037 0.000 0.929 56 K CB -0.532 31.984 32.500 0.027 0.000 0.714 56 K HN 0.477 nan 8.250 nan 0.000 0.440 60 A N 0.270 123.107 122.820 0.028 0.000 2.371 60 A HA 0.573 4.894 4.320 0.001 0.000 0.311 60 A C 0.738 178.335 177.584 0.022 0.000 1.068 60 A CA -0.491 51.555 52.037 0.015 0.000 0.744 60 A CB 1.369 20.381 19.000 0.019 0.000 1.239 60 A HN 0.236 nan 8.150 nan 0.000 0.435 61 S N 1.060 116.768 115.700 0.012 0.000 2.502 61 S HA 0.246 4.716 4.470 0.001 0.000 0.215 61 S C 0.689 175.300 174.600 0.019 0.000 1.009 61 S CA 0.180 58.390 58.200 0.016 0.000 0.908 61 S CB -0.100 63.105 63.200 0.009 0.000 0.801 61 S HN 0.990 nan 8.310 nan 0.000 0.505 62 R N -1.051 119.457 120.500 0.014 0.000 2.752 62 R HA 0.519 4.860 4.340 0.001 0.000 0.271 62 R C 0.165 176.475 176.300 0.017 0.000 1.026 62 R CA -0.965 55.147 56.100 0.019 0.000 0.901 62 R CB 0.139 30.446 30.300 0.011 0.000 1.243 62 R HN -0.038 nan 8.270 nan 0.000 0.463 63 I N 1.845 122.433 120.570 0.030 0.000 2.394 63 I HA -0.192 3.979 4.170 0.001 0.000 0.251 63 I C 1.925 178.037 176.117 -0.008 0.000 1.136 63 I CA 2.307 63.627 61.300 0.033 0.000 1.425 63 I CB -0.560 37.481 38.000 0.068 0.000 1.079 63 I HN 0.876 nan 8.210 nan 0.000 0.425 64 S N -0.207 115.485 115.700 -0.013 0.000 2.469 64 S HA -0.159 4.311 4.470 0.001 0.000 0.238 64 S C 1.446 176.001 174.600 -0.076 0.000 0.998 64 S CA 1.034 59.210 58.200 -0.040 0.000 0.957 64 S CB -0.388 62.792 63.200 -0.034 0.000 0.764 64 S HN 0.412 nan 8.310 nan 0.000 0.514 65 D N 1.307 121.663 120.400 -0.072 0.000 2.183 65 D HA 0.046 4.687 4.640 0.001 0.000 0.203 65 D C 1.629 177.821 176.300 -0.180 0.000 0.969 65 D CA 0.584 54.524 54.000 -0.100 0.000 0.842 65 D CB -0.071 40.690 40.800 -0.064 0.000 0.957 65 D HN 0.337 nan 8.370 nan 0.000 0.484 66 L N 0.503 121.603 121.223 -0.205 0.000 2.270 66 L HA 0.163 4.504 4.340 0.001 0.000 0.210 66 L C 1.040 177.646 176.870 -0.439 0.000 1.104 66 L CA 0.455 55.040 54.840 -0.425 0.000 0.804 66 L CB -0.463 41.386 42.059 -0.351 0.000 0.937 66 L HN -0.048 nan 8.230 nan 0.000 0.450 67 I N -0.233 120.211 120.570 -0.211 0.000 2.365 67 I HA 0.066 4.236 4.170 0.001 0.000 0.291 67 I C 0.155 176.234 176.117 -0.063 0.000 1.004 67 I CA -0.893 60.338 61.300 -0.115 0.000 1.311 67 I CB 0.817 38.789 38.000 -0.046 0.000 1.401 67 I HN -0.118 nan 8.210 nan 0.000 0.491 68 F N 6.709 126.567 119.950 -0.154 0.000 2.604 68 F HA 0.153 4.681 4.527 0.001 0.000 0.393 68 F C 0.468 176.213 175.800 -0.093 0.000 1.043 68 F CA -0.132 57.799 58.000 -0.115 0.000 1.227 68 F CB 0.106 39.058 39.000 -0.080 0.000 1.016 68 F HN 0.526 nan 8.300 nan 0.000 0.556 76 P HA 0.492 nan 4.420 nan 0.000 0.268 76 P C -0.055 177.246 177.300 0.002 0.000 1.205 76 P CA -0.247 62.846 63.100 -0.013 0.000 0.771 76 P CB 0.650 32.345 31.700 -0.008 0.000 0.858 77 A N 2.747 125.573 122.820 0.010 0.000 2.565 77 A HA -0.033 4.287 4.320 0.001 0.000 0.237 77 A C 1.170 178.722 177.584 -0.054 0.000 1.053 77 A CA 0.205 52.227 52.037 -0.025 0.000 0.755 77 A CB 0.031 19.049 19.000 0.029 0.000 0.980 77 A HN 0.610 nan 8.150 nan 0.000 0.506 78 K N 0.460 120.780 120.400 -0.133 0.000 2.296 78 K HA 0.089 4.409 4.320 0.001 0.000 0.200 78 K C -0.365 176.295 176.600 0.100 0.000 1.048 78 K CA 1.346 57.652 56.287 0.031 0.000 0.966 78 K CB -0.069 32.499 32.500 0.113 0.000 0.754 78 K HN 0.856 nan 8.250 nan 0.000 0.466 79 Y N -3.397 116.870 120.300 -0.056 0.000 2.741 79 Y HA 0.565 5.116 4.550 0.001 0.000 0.339 79 Y C -1.850 173.985 175.900 -0.109 0.000 1.226 79 Y CA -1.806 56.143 58.100 -0.251 0.000 1.072 79 Y CB 0.821 38.869 38.460 -0.686 0.000 1.331 79 Y HN -0.221 nan 8.280 nan 0.000 0.453 80 A N 1.312 124.240 122.820 0.180 0.000 2.330 80 A HA 0.698 5.019 4.320 0.001 0.000 0.327 80 A C -1.073 176.710 177.584 0.332 0.000 1.155 80 A CA -0.560 51.595 52.037 0.197 0.000 0.803 80 A CB 1.496 20.519 19.000 0.037 0.000 1.208 80 A HN 0.773 nan 8.150 nan 0.000 0.477 81 E N 1.841 122.248 120.200 0.346 0.000 2.292 81 E HA 0.603 4.954 4.350 0.001 0.000 0.272 81 E C -1.873 174.852 176.600 0.208 0.000 0.881 81 E CA -0.516 56.057 56.400 0.290 0.000 0.754 81 E CB 2.067 31.879 29.700 0.187 0.000 1.201 81 E HN 0.415 nan 8.360 nan 0.000 0.425 82 V N 2.223 122.282 119.914 0.242 0.000 2.540 82 V HA 0.760 4.881 4.120 0.001 0.000 0.302 82 V C -0.503 175.633 176.094 0.069 0.000 1.035 82 V CA -0.664 61.691 62.300 0.091 0.000 0.873 82 V CB 1.474 33.330 31.823 0.054 0.000 0.992 82 V HN 0.775 nan 8.190 nan 0.000 0.428 83 A N 5.209 128.050 122.820 0.034 0.000 2.331 83 A HA 0.883 5.204 4.320 0.001 0.000 0.320 83 A C -0.943 176.637 177.584 -0.007 0.000 1.138 83 A CA -0.510 51.513 52.037 -0.022 0.000 0.790 83 A CB 1.104 20.084 19.000 -0.033 0.000 1.206 83 A HN 0.878 nan 8.150 nan 0.000 0.470 84 I N 1.785 122.285 120.570 -0.116 0.000 2.433 84 I HA 0.595 4.766 4.170 0.001 0.000 0.292 84 I C -1.656 174.303 176.117 -0.263 0.000 1.001 84 I CA -0.852 60.377 61.300 -0.119 0.000 1.119 84 I CB 1.198 39.099 38.000 -0.165 0.000 1.289 84 I HN 0.657 nan 8.210 nan 0.000 0.438 85 Y N 7.072 127.232 120.300 -0.234 0.000 2.334 85 Y HA 0.434 4.985 4.550 0.001 0.000 0.336 85 Y C -0.754 174.979 175.900 -0.278 0.000 0.960 85 Y CA -0.552 57.445 58.100 -0.172 0.000 1.164 85 Y CB 1.037 39.434 38.460 -0.104 0.000 1.155 85 Y HN 0.327 nan 8.280 nan 0.000 0.478 86 F N 2.597 122.518 119.950 -0.049 0.000 2.420 86 F HA 0.258 4.785 4.527 0.001 0.000 0.342 86 F C 0.615 176.308 175.800 -0.179 0.000 1.113 86 F CA -0.864 57.075 58.000 -0.101 0.000 1.059 86 F CB 0.913 39.824 39.000 -0.147 0.000 1.128 86 F HN 0.465 nan 8.300 nan 0.000 0.475 87 N N 2.742 121.335 118.700 -0.178 0.000 2.452 87 N HA -0.052 4.688 4.740 0.001 0.000 0.266 87 N C -0.282 175.161 175.510 -0.111 0.000 1.175 87 N CA 0.332 53.200 53.050 -0.304 0.000 0.945 87 N CB 0.404 38.356 38.487 -0.891 0.000 1.063 87 N HN 0.637 nan 8.380 nan 0.000 0.472 88 N N 2.668 121.360 118.700 -0.012 0.000 2.338 88 N HA 0.111 4.851 4.740 0.001 0.000 0.251 88 N C 0.425 175.973 175.510 0.063 0.000 1.199 88 N CA -0.204 52.894 53.050 0.079 0.000 0.879 88 N CB 0.337 38.868 38.487 0.073 0.000 1.159 88 N HN 0.544 nan 8.380 nan 0.000 0.514 89 E N -0.169 120.057 120.200 0.044 0.000 2.160 89 E HA -0.201 4.150 4.350 0.001 0.000 0.195 89 E C 0.549 177.191 176.600 0.070 0.000 0.991 89 E CA 1.363 57.797 56.400 0.058 0.000 0.810 89 E CB 0.050 29.792 29.700 0.070 0.000 0.742 89 E HN 0.568 nan 8.360 nan 0.000 0.466 90 D N -0.307 120.146 120.400 0.088 0.000 2.349 90 D HA -0.106 4.535 4.640 0.001 0.000 0.224 90 D C 0.236 176.575 176.300 0.064 0.000 1.029 90 D CA 0.081 54.129 54.000 0.079 0.000 0.879 90 D CB 0.124 40.981 40.800 0.094 0.000 0.906 90 D HN -0.136 nan 8.370 nan 0.000 0.528 91 R N -0.651 119.894 120.500 0.075 0.000 3.641 91 R HA -0.126 4.214 4.340 0.001 0.000 0.286 91 R C 1.334 177.666 176.300 0.052 0.000 1.153 91 R CA 0.711 56.853 56.100 0.070 0.000 0.775 91 R CB -2.780 27.548 30.300 0.046 0.000 1.215 91 R HN 0.477 nan 8.270 nan 0.000 0.474 92 G N -0.286 108.541 108.800 0.046 0.000 2.422 92 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 92 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 92 G C 0.534 175.348 174.900 -0.144 0.000 1.146 92 G CA 0.303 45.367 45.100 -0.060 0.000 0.769 92 G HN 0.264 nan 8.290 nan 0.000 0.547 93 F N 1.481 121.381 119.950 -0.084 0.000 2.412 93 F HA 0.312 4.840 4.527 0.001 0.000 0.348 93 F C -1.378 174.384 175.800 -0.064 0.000 1.102 93 F CA -2.307 55.632 58.000 -0.102 0.000 1.196 93 F CB 1.496 40.419 39.000 -0.129 0.000 1.144 93 F HN -0.077 nan 8.300 nan 0.000 0.541 94 P HA 0.180 nan 4.420 nan 0.000 0.225 94 P C -0.628 176.710 177.300 0.063 0.000 1.768 94 P CA 0.695 63.829 63.100 0.056 0.000 0.943 94 P CB -0.306 31.407 31.700 0.020 0.000 1.936 95 I N 0.138 120.754 120.570 0.077 0.000 2.569 95 I HA 0.210 4.381 4.170 0.001 0.000 0.290 95 I C 0.152 176.288 176.117 0.031 0.000 1.088 95 I CA -0.766 60.558 61.300 0.039 0.000 1.047 95 I CB 2.522 40.529 38.000 0.013 0.000 1.237 95 I HN -0.227 nan 8.210 nan 0.000 0.421 96 D N 6.201 126.612 120.400 0.018 0.000 2.801 96 D HA 0.142 4.782 4.640 0.001 0.000 0.232 96 D C -0.581 175.725 176.300 0.010 0.000 1.128 96 D CA 0.442 54.452 54.000 0.016 0.000 1.003 96 D CB 0.196 41.003 40.800 0.013 0.000 1.110 96 D HN 0.314 nan 8.370 nan 0.000 0.477 97 E N 0.544 120.748 120.200 0.007 0.000 2.308 97 E HA 0.109 4.460 4.350 0.001 0.000 0.275 97 E C 0.067 176.666 176.600 -0.000 0.000 0.890 97 E CA -0.545 55.853 56.400 -0.003 0.000 0.754 97 E CB 1.754 31.441 29.700 -0.022 0.000 1.207 97 E HN 0.018 nan 8.360 nan 0.000 0.426 98 D N 1.092 121.495 120.400 0.004 0.000 2.219 98 D HA -0.094 4.547 4.640 0.001 0.000 0.205 98 D C 0.216 176.511 176.300 -0.007 0.000 0.970 98 D CA 1.353 55.357 54.000 0.007 0.000 0.851 98 D CB 0.512 41.320 40.800 0.013 0.000 0.943 98 D HN 0.369 nan 8.370 nan 0.000 0.488 99 E N -0.157 120.034 120.200 -0.015 0.000 2.234 99 E HA 0.417 4.767 4.350 0.001 0.000 0.266 99 E C -1.556 175.002 176.600 -0.071 0.000 0.877 99 E CA -0.576 55.814 56.400 -0.018 0.000 0.758 99 E CB 2.120 31.839 29.700 0.032 0.000 1.170 99 E HN -0.317 nan 8.360 nan 0.000 0.415 100 V N 4.784 124.620 119.914 -0.132 0.000 2.378 100 V HA 0.359 4.480 4.120 0.001 0.000 0.288 100 V C -0.645 175.343 176.094 -0.177 0.000 1.016 100 V CA -0.738 61.410 62.300 -0.253 0.000 0.840 100 V CB 1.594 33.013 31.823 -0.673 0.000 0.994 100 V HN 0.502 nan 8.190 nan 0.000 0.431 101 V N 6.822 126.619 119.914 -0.196 0.000 2.409 101 V HA 0.547 4.668 4.120 0.001 0.000 0.291 101 V C -0.237 175.750 176.094 -0.180 0.000 1.020 101 V CA -0.413 61.703 62.300 -0.307 0.000 0.848 101 V CB 1.744 33.298 31.823 -0.449 0.000 0.990 101 V HN 0.679 nan 8.190 nan 0.000 0.430 102 I N 5.082 125.578 120.570 -0.123 0.000 2.433 102 I HA 0.609 4.779 4.170 0.001 0.000 0.292 102 I C -0.051 176.072 176.117 0.010 0.000 1.001 102 I CA -0.525 60.782 61.300 0.012 0.000 1.119 102 I CB 1.824 39.888 38.000 0.107 0.000 1.289 102 I HN 0.533 nan 8.210 nan 0.000 0.438 103 R N 6.001 126.572 120.500 0.119 0.000 2.561 103 R HA 0.588 4.928 4.340 0.001 0.000 0.297 103 R C -1.095 175.344 176.300 0.231 0.000 0.969 103 R CA -0.768 55.412 56.100 0.133 0.000 0.879 103 R CB 1.871 32.216 30.300 0.074 0.000 1.178 103 R HN 0.634 nan 8.270 nan 0.000 0.445 104 R N 3.407 123.949 120.500 0.069 0.000 2.561 104 R HA 0.391 4.731 4.340 0.001 0.000 0.297 104 R C -1.302 175.049 176.300 0.086 0.000 0.969 104 R CA -0.745 55.240 56.100 -0.190 0.000 0.879 104 R CB 1.517 31.376 30.300 -0.735 0.000 1.178 104 R HN 0.624 nan 8.270 nan 0.000 0.445 105 R N 3.780 124.347 120.500 0.111 0.000 2.534 105 R HA 0.478 4.818 4.340 0.001 0.000 0.301 105 R C -1.766 174.604 176.300 0.116 0.000 0.961 105 R CA -0.606 55.582 56.100 0.147 0.000 0.871 105 R CB 2.137 32.461 30.300 0.041 0.000 1.170 105 R HN 0.395 nan 8.270 nan 0.000 0.446 106 V N 5.276 125.315 119.914 0.207 0.000 2.680 106 V HA 0.510 4.631 4.120 0.001 0.000 0.309 106 V C -1.396 174.710 176.094 0.019 0.000 1.052 106 V CA -0.563 61.848 62.300 0.185 0.000 0.908 106 V CB 1.698 33.740 31.823 0.365 0.000 1.001 106 V HN 0.768 nan 8.190 nan 0.000 0.431 107 Y N 5.399 125.808 120.300 0.181 0.000 2.534 107 Y HA 0.453 5.003 4.550 0.001 0.000 0.329 107 Y C -1.504 174.468 175.900 0.120 0.000 1.154 107 Y CA -1.699 56.501 58.100 0.166 0.000 1.192 107 Y CB 1.665 40.206 38.460 0.136 0.000 1.275 107 Y HN 0.451 nan 8.280 nan 0.000 0.491 108 P HA -0.168 nan 4.420 nan 0.000 0.221 108 P C 0.554 177.935 177.300 0.135 0.000 1.145 108 P CA 1.734 64.931 63.100 0.161 0.000 0.795 108 P CB 0.131 31.914 31.700 0.139 0.000 0.775 109 D N -1.762 118.734 120.400 0.159 0.000 2.355 109 D HA 0.024 4.665 4.640 0.001 0.000 0.218 109 D C 1.481 177.847 176.300 0.110 0.000 1.004 109 D CA 0.935 55.000 54.000 0.109 0.000 0.880 109 D CB -0.862 39.989 40.800 0.085 0.000 0.911 109 D HN 0.222 nan 8.370 nan 0.000 0.528 110 G N 0.845 109.731 108.800 0.144 0.000 2.176 110 G HA2 -0.291 3.670 3.960 0.001 0.000 0.232 110 G HA3 -0.291 3.670 3.960 0.001 0.000 0.232 110 G C 0.276 175.261 174.900 0.141 0.000 0.986 110 G CA 0.047 45.227 45.100 0.132 0.000 0.643 110 G HN 0.763 nan 8.290 nan 0.000 0.522 111 R N -0.086 120.507 120.500 0.155 0.000 2.410 111 R HA 0.745 5.085 4.340 0.001 0.000 0.288 111 R C -0.152 176.244 176.300 0.160 0.000 1.051 111 R CA 0.193 56.375 56.100 0.136 0.000 1.021 111 R CB 1.613 31.977 30.300 0.107 0.000 1.032 111 R HN 0.277 nan 8.270 nan 0.000 0.481 112 S N 1.662 117.415 115.700 0.088 0.000 2.532 112 S HA 0.505 4.976 4.470 0.001 0.000 0.301 112 S C -0.856 173.685 174.600 -0.099 0.000 1.083 112 S CA -0.721 57.472 58.200 -0.012 0.000 1.025 112 S CB 1.272 64.386 63.200 -0.143 0.000 1.056 112 S HN 0.772 nan 8.310 nan 0.000 0.494 113 S N 2.786 118.355 115.700 -0.218 0.000 2.537 113 S HA 0.757 5.227 4.470 0.001 0.000 0.301 113 S C -1.516 172.627 174.600 -0.761 0.000 1.092 113 S CA -0.621 57.298 58.200 -0.468 0.000 1.048 113 S CB 0.804 63.676 63.200 -0.547 0.000 1.053 113 S HN 0.672 nan 8.310 nan 0.000 0.501 114 Y N -0.167 119.680 120.300 -0.755 0.000 2.536 114 Y HA 0.633 5.183 4.550 0.001 0.000 0.347 114 Y C -0.472 175.027 175.900 -0.667 0.000 1.000 114 Y CA -0.781 57.041 58.100 -0.463 0.000 1.051 114 Y CB 1.647 39.954 38.460 -0.255 0.000 1.259 114 Y HN 0.658 nan 8.280 nan 0.000 0.468 115 W N 3.312 124.667 121.300 0.092 0.000 3.022 115 W HA 0.524 5.184 4.660 0.001 0.000 0.335 115 W C -1.683 174.837 176.519 0.002 0.000 1.133 115 W CA -0.869 56.491 57.345 0.025 0.000 1.219 115 W CB 2.409 31.856 29.460 -0.021 0.000 1.409 115 W HN 0.267 nan 8.180 nan 0.000 0.507 116 L N 4.502 125.831 121.223 0.176 0.000 2.343 116 L HA 0.396 4.737 4.340 0.001 0.000 0.278 116 L C 0.294 177.191 176.870 0.045 0.000 0.996 116 L CA -0.276 54.605 54.840 0.067 0.000 0.831 116 L CB 0.783 42.853 42.059 0.017 0.000 1.232 116 L HN 0.507 nan 8.230 nan 0.000 0.413 117 N N 4.343 123.040 118.700 -0.005 0.000 2.701 117 N HA -0.223 4.518 4.740 0.001 0.000 0.250 117 N C 1.029 176.551 175.510 0.020 0.000 1.046 117 N CA 1.516 54.554 53.050 -0.019 0.000 0.733 117 N CB -1.041 37.428 38.487 -0.030 0.000 0.973 117 N HN 1.228 nan 8.380 nan 0.000 0.541 118 G N -1.917 106.920 108.800 0.061 0.000 2.176 118 G HA2 -0.340 3.620 3.960 0.001 0.000 0.253 118 G HA3 -0.340 3.620 3.960 0.001 0.000 0.253 118 G C 0.033 175.049 174.900 0.193 0.000 0.979 118 G CA 0.359 45.507 45.100 0.080 0.000 0.641 118 G HN 0.408 nan 8.290 nan 0.000 0.530 119 R N 0.153 120.763 120.500 0.183 0.000 2.368 119 R HA 0.501 4.842 4.340 0.001 0.000 0.302 119 R C 0.566 176.964 176.300 0.163 0.000 1.002 119 R CA -1.045 55.152 56.100 0.162 0.000 0.929 119 R CB 1.110 31.453 30.300 0.071 0.000 1.073 119 R HN 0.268 nan 8.270 nan 0.000 0.464 120 R N 1.477 122.033 120.500 0.095 0.000 2.538 120 R HA 0.173 4.513 4.340 0.001 0.000 0.282 120 R C -0.890 175.316 176.300 -0.157 0.000 1.009 120 R CA 0.548 56.531 56.100 -0.195 0.000 1.063 120 R CB 0.193 30.396 30.300 -0.161 0.000 0.945 120 R HN 0.787 nan 8.270 nan 0.000 0.414 121 A N 2.566 125.249 122.820 -0.228 0.000 2.530 121 A HA 0.689 5.010 4.320 0.001 0.000 0.288 121 A C -0.783 176.711 177.584 -0.151 0.000 1.172 121 A CA -0.294 51.661 52.037 -0.137 0.000 0.733 121 A CB 1.346 20.297 19.000 -0.083 0.000 1.320 121 A HN 0.834 nan 8.150 nan 0.000 0.419 122 T N -2.240 112.217 114.554 -0.162 0.000 2.950 122 T HA 0.483 4.834 4.350 0.001 0.000 0.288 122 T C 1.010 175.453 174.700 -0.429 0.000 1.035 122 T CA -0.395 61.590 62.100 -0.191 0.000 1.028 122 T CB 1.505 70.291 68.868 -0.136 0.000 1.109 122 T HN 0.765 nan 8.240 nan 0.000 0.514 123 R N 0.427 120.579 120.500 -0.579 0.000 2.103 123 R HA -0.133 4.207 4.340 0.001 0.000 0.242 123 R C 2.436 178.478 176.300 -0.430 0.000 1.142 123 R CA 1.939 57.531 56.100 -0.846 0.000 0.960 123 R CB -0.756 29.254 30.300 -0.483 0.000 0.858 123 R HN 0.707 nan 8.270 nan 0.000 0.439 124 S N 0.278 115.825 115.700 -0.256 0.000 2.365 124 S HA -0.195 4.276 4.470 0.001 0.000 0.225 124 S C 1.598 176.105 174.600 -0.155 0.000 1.039 124 S CA 1.805 59.907 58.200 -0.164 0.000 1.033 124 S CB -0.136 62.996 63.200 -0.112 0.000 0.887 124 S HN 0.495 nan 8.310 nan 0.000 0.447 125 E N 0.141 120.242 120.200 -0.166 0.000 2.106 125 E HA -0.089 4.261 4.350 0.001 0.000 0.192 125 E C 2.080 178.603 176.600 -0.128 0.000 0.984 125 E CA 1.093 57.418 56.400 -0.125 0.000 0.806 125 E CB -0.134 29.499 29.700 -0.111 0.000 0.750 125 E HN 0.445 nan 8.360 nan 0.000 0.458 126 I N 1.083 121.530 120.570 -0.204 0.000 2.202 126 I HA -0.235 3.935 4.170 0.001 0.000 0.242 126 I C 2.369 178.417 176.117 -0.115 0.000 1.091 126 I CA 1.284 62.482 61.300 -0.170 0.000 1.368 126 I CB -0.986 36.837 38.000 -0.294 0.000 1.058 126 I HN 0.179 nan 8.210 nan 0.000 0.410 127 L N 0.190 121.326 121.223 -0.146 0.000 2.083 127 L HA -0.230 4.111 4.340 0.001 0.000 0.209 127 L C 2.233 179.062 176.870 -0.068 0.000 1.083 127 L CA 1.223 56.008 54.840 -0.093 0.000 0.752 127 L CB -0.703 41.298 42.059 -0.096 0.000 0.899 127 L HN 0.211 nan 8.230 nan 0.000 0.433 128 D N 0.287 120.645 120.400 -0.071 0.000 2.104 128 D HA -0.175 4.465 4.640 0.001 0.000 0.194 128 D C 2.260 178.534 176.300 -0.044 0.000 0.994 128 D CA 1.171 55.139 54.000 -0.055 0.000 0.830 128 D CB -0.014 40.755 40.800 -0.053 0.000 0.959 128 D HN 0.157 nan 8.370 nan 0.000 0.452 129 I N 0.725 121.280 120.570 -0.025 0.000 2.252 129 I HA -0.181 3.990 4.170 0.001 0.000 0.245 129 I C 2.515 178.630 176.117 -0.004 0.000 1.102 129 I CA 0.709 62.023 61.300 0.023 0.000 1.385 129 I CB -0.840 37.206 38.000 0.077 0.000 1.064 129 I HN 0.061 nan 8.210 nan 0.000 0.414 130 L N -0.005 121.209 121.223 -0.014 0.000 2.046 130 L HA -0.207 4.134 4.340 0.001 0.000 0.208 130 L C 2.549 179.327 176.870 -0.154 0.000 1.077 130 L CA 1.481 56.268 54.840 -0.088 0.000 0.747 130 L CB -1.006 41.037 42.059 -0.027 0.000 0.896 130 L HN 0.197 nan 8.230 nan 0.000 0.432 131 T N 0.022 114.518 114.554 -0.097 0.000 2.720 131 T HA -0.218 4.132 4.350 0.001 0.000 0.268 131 T C 1.975 176.605 174.700 -0.116 0.000 1.037 131 T CA 1.419 63.466 62.100 -0.088 0.000 1.144 131 T CB -0.266 68.568 68.868 -0.058 0.000 0.864 131 T HN 0.465 nan 8.240 nan 0.000 0.444 132 A N 1.263 124.009 122.820 -0.123 0.000 1.972 132 A HA 0.368 4.688 4.320 0.001 0.000 0.219 132 A C 1.522 178.975 177.584 -0.217 0.000 1.169 132 A CA 1.264 53.222 52.037 -0.131 0.000 0.635 132 A CB -0.667 18.277 19.000 -0.093 0.000 0.810 132 A HN 0.579 nan 8.150 nan 0.000 0.446 136 S N 3.479 119.183 115.700 0.006 0.000 2.537 136 S HA 0.560 5.031 4.470 0.001 0.000 0.271 136 S C -2.602 172.019 174.600 0.034 0.000 1.148 136 S CA -1.057 57.154 58.200 0.018 0.000 0.868 136 S CB 2.445 65.658 63.200 0.022 0.000 1.115 136 S HN 0.424 nan 8.310 nan 0.000 0.461 137 P HA -0.027 nan 4.420 nan 0.000 0.222 137 P C 0.217 177.544 177.300 0.046 0.000 1.147 137 P CA 1.398 64.529 63.100 0.052 0.000 0.790 137 P CB -0.311 31.424 31.700 0.058 0.000 0.780 138 D N -1.188 119.236 120.400 0.039 0.000 2.501 138 D HA 0.191 4.832 4.640 0.001 0.000 0.226 138 D C 0.940 177.270 176.300 0.049 0.000 1.198 138 D CA -0.628 53.393 54.000 0.036 0.000 0.830 138 D CB -0.699 40.118 40.800 0.029 0.000 1.014 138 D HN -0.062 nan 8.370 nan 0.000 0.496 139 G N 0.397 109.230 108.800 0.055 0.000 2.569 139 G HA2 0.183 4.143 3.960 0.001 0.000 0.249 139 G HA3 0.183 4.143 3.960 0.001 0.000 0.249 139 G C 0.577 175.545 174.900 0.115 0.000 1.216 139 G CA -0.622 44.536 45.100 0.097 0.000 0.845 139 G HN 0.293 nan 8.290 nan 0.000 0.568 140 Y N 0.184 120.560 120.300 0.128 0.000 2.483 140 Y HA -0.135 4.415 4.550 0.001 0.000 0.291 140 Y C 1.981 178.042 175.900 0.269 0.000 1.143 140 Y CA 1.110 59.381 58.100 0.285 0.000 1.289 140 Y CB -0.260 38.402 38.460 0.335 0.000 0.983 140 Y HN 0.479 nan 8.280 nan 0.000 0.556 141 N N 1.094 119.380 118.700 -0.691 0.000 2.461 141 N HA 0.012 4.752 4.740 0.001 0.000 0.188 141 N C -0.125 175.252 175.510 -0.222 0.000 1.134 141 N CA 0.309 52.959 53.050 -0.667 0.000 0.878 141 N CB 0.051 38.137 38.487 -0.669 0.000 0.972 141 N HN 0.461 nan 8.380 nan 0.000 0.456 142 I N 1.444 121.958 120.570 -0.093 0.000 2.355 142 I HA 0.242 4.412 4.170 0.001 0.000 0.288 142 I C -0.832 175.305 176.117 0.033 0.000 0.999 142 I CA -0.909 60.379 61.300 -0.020 0.000 1.163 142 I CB 2.196 40.194 38.000 -0.004 0.000 1.316 142 I HN -0.268 nan 8.210 nan 0.000 0.454 143 V N 7.552 127.497 119.914 0.051 0.000 2.326 143 V HA 0.368 4.489 4.120 0.001 0.000 0.281 143 V C 0.291 176.419 176.094 0.056 0.000 1.015 143 V CA -0.515 61.833 62.300 0.079 0.000 0.823 143 V CB 1.283 33.187 31.823 0.135 0.000 1.009 143 V HN 0.529 nan 8.190 nan 0.000 0.436 144 L N 2.800 124.048 121.223 0.042 0.000 2.466 144 L HA 0.368 4.708 4.340 0.001 0.000 0.257 144 L C 0.827 177.726 176.870 0.047 0.000 1.189 144 L CA -0.299 54.569 54.840 0.046 0.000 0.813 144 L CB 0.475 42.559 42.059 0.041 0.000 1.118 144 L HN 0.621 nan 8.230 nan 0.000 0.471 145 Q N 0.678 120.509 119.800 0.052 0.000 2.263 145 Q HA 0.092 4.433 4.340 0.001 0.000 0.289 145 Q C 0.952 176.977 176.000 0.041 0.000 1.061 145 Q CA 0.956 56.789 55.803 0.049 0.000 0.927 145 Q CB 0.347 29.116 28.738 0.052 0.000 1.154 145 Q HN 0.831 nan 8.270 nan 0.000 0.378 146 G N 3.935 112.759 108.800 0.040 0.000 2.155 146 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 146 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 146 G C 0.252 175.169 174.900 0.028 0.000 0.983 146 G CA 0.449 45.569 45.100 0.034 0.000 0.676 146 G HN 0.789 nan 8.290 nan 0.000 0.528 147 D N -0.895 119.522 120.400 0.029 0.000 2.440 147 D HA 0.291 4.932 4.640 0.001 0.000 0.216 147 D C 1.968 178.278 176.300 0.017 0.000 1.150 147 D CA -0.270 53.735 54.000 0.008 0.000 0.832 147 D CB 0.014 40.809 40.800 -0.009 0.000 0.992 147 D HN 0.225 nan 8.370 nan 0.000 0.502 148 I N 0.624 121.233 120.570 0.066 0.000 2.454 148 I HA -0.182 3.989 4.170 0.001 0.000 0.254 148 I C 1.972 178.180 176.117 0.152 0.000 1.156 148 I CA 1.544 62.928 61.300 0.140 0.000 1.433 148 I CB -0.470 37.610 38.000 0.132 0.000 1.082 148 I HN 0.082 nan 8.210 nan 0.000 0.432 149 T N -1.702 112.897 114.554 0.075 0.000 3.163 149 T HA -0.122 4.228 4.350 0.001 0.000 0.260 149 T C 1.729 176.436 174.700 0.013 0.000 1.156 149 T CA 0.765 62.904 62.100 0.065 0.000 1.072 149 T CB -0.692 68.201 68.868 0.040 0.000 0.937 149 T HN 0.600 nan 8.240 nan 0.000 0.528 150 K N 0.563 120.910 120.400 -0.088 0.000 2.152 150 K HA -0.120 4.200 4.320 0.001 0.000 0.206 150 K C 1.363 177.819 176.600 -0.240 0.000 1.048 150 K CA 1.351 57.506 56.287 -0.219 0.000 0.933 150 K CB -0.753 31.527 32.500 -0.367 0.000 0.721 150 K HN 0.382 nan 8.250 nan 0.000 0.447 151 F N 1.275 121.245 119.950 0.033 0.000 2.456 151 F HA 0.060 4.588 4.527 0.001 0.000 0.298 151 F C 1.986 177.798 175.800 0.020 0.000 1.104 151 F CA 0.314 58.333 58.000 0.030 0.000 1.435 151 F CB -0.013 39.009 39.000 0.038 0.000 1.078 151 F HN -0.043 nan 8.300 nan 0.000 0.546 152 I N -0.415 120.253 120.570 0.164 0.000 2.584 152 I HA -0.048 4.122 4.170 0.001 0.000 0.255 152 I C 1.142 177.293 176.117 0.057 0.000 1.145 152 I CA 0.804 62.164 61.300 0.100 0.000 1.462 152 I CB -0.861 37.186 38.000 0.079 0.000 1.102 152 I HN 0.008 nan 8.210 nan 0.000 0.433 156 P HA -0.054 nan 4.420 nan 0.000 0.216 156 P C 1.671 178.977 177.300 0.010 0.000 1.150 156 P CA 0.613 63.721 63.100 0.014 0.000 0.837 156 P CB 0.022 31.728 31.700 0.009 0.000 0.786 157 L N 0.409 121.637 121.223 0.007 0.000 2.017 157 L HA -0.165 4.175 4.340 0.001 0.000 0.208 157 L C 2.032 178.907 176.870 0.007 0.000 1.073 157 L CA 1.939 56.782 54.840 0.005 0.000 0.745 157 L CB -1.375 40.685 42.059 0.003 0.000 0.894 157 L HN -0.053 nan 8.230 nan 0.000 0.432 158 E N -0.757 119.449 120.200 0.009 0.000 2.085 158 E HA -0.280 4.071 4.350 0.001 0.000 0.194 158 E C 2.340 178.953 176.600 0.021 0.000 0.994 158 E CA 1.322 57.729 56.400 0.012 0.000 0.801 158 E CB -0.239 29.466 29.700 0.008 0.000 0.743 158 E HN 0.424 nan 8.360 nan 0.000 0.453 159 R N 0.887 121.404 120.500 0.028 0.000 2.081 159 R HA -0.093 4.248 4.340 0.001 0.000 0.235 159 R C 2.437 178.747 176.300 0.015 0.000 1.131 159 R CA 1.079 57.203 56.100 0.040 0.000 0.960 159 R CB 0.013 30.341 30.300 0.046 0.000 0.856 159 R HN 0.004 nan 8.270 nan 0.000 0.436 160 R N 0.254 120.758 120.500 0.006 0.000 2.092 160 R HA -0.076 4.264 4.340 0.001 0.000 0.231 160 R C 2.040 178.335 176.300 -0.009 0.000 1.119 160 R CA 0.845 56.942 56.100 -0.005 0.000 0.970 160 R CB -0.091 30.206 30.300 -0.005 0.000 0.864 160 R HN 0.220 nan 8.270 nan 0.000 0.440 161 L N 1.169 122.390 121.223 -0.003 0.000 2.127 161 L HA -0.209 4.131 4.340 0.001 0.000 0.211 161 L C 2.397 179.262 176.870 -0.008 0.000 1.089 161 L CA 1.132 55.969 54.840 -0.005 0.000 0.757 161 L CB -1.158 40.902 42.059 0.001 0.000 0.899 161 L HN 0.277 nan 8.230 nan 0.000 0.434 162 L N -0.077 121.144 121.223 -0.005 0.000 2.046 162 L HA -0.173 4.167 4.340 0.001 0.000 0.208 162 L C 2.375 179.207 176.870 -0.062 0.000 1.077 162 L CA 1.671 56.500 54.840 -0.019 0.000 0.747 162 L CB -0.488 41.574 42.059 0.005 0.000 0.896 162 L HN 0.072 nan 8.230 nan 0.000 0.432 163 I N -0.329 120.207 120.570 -0.058 0.000 2.315 163 I HA -0.213 3.958 4.170 0.001 0.000 0.248 163 I C 2.136 178.222 176.117 -0.052 0.000 1.117 163 I CA 0.993 62.251 61.300 -0.069 0.000 1.404 163 I CB -1.582 36.383 38.000 -0.058 0.000 1.071 163 I HN 0.254 nan 8.210 nan 0.000 0.419 164 D N 1.031 121.410 120.400 -0.035 0.000 2.116 164 D HA -0.245 4.395 4.640 0.001 0.000 0.193 164 D C 1.914 178.196 176.300 -0.030 0.000 0.998 164 D CA 1.686 55.669 54.000 -0.028 0.000 0.836 164 D CB -0.242 40.547 40.800 -0.019 0.000 0.951 164 D HN 0.337 nan 8.370 nan 0.000 0.449 165 D N -0.395 119.988 120.400 -0.030 0.000 2.097 165 D HA -0.117 4.524 4.640 0.001 0.000 0.195 165 D C 1.997 178.276 176.300 -0.035 0.000 0.989 165 D CA 0.611 54.596 54.000 -0.025 0.000 0.827 165 D CB -0.073 40.720 40.800 -0.012 0.000 0.966 165 D HN 0.007 nan 8.370 nan 0.000 0.456 166 I N 1.028 121.563 120.570 -0.059 0.000 2.264 166 I HA -0.232 3.939 4.170 0.001 0.000 0.248 166 I C 2.437 178.524 176.117 -0.051 0.000 1.111 166 I CA 1.444 62.702 61.300 -0.070 0.000 1.382 166 I CB -1.603 36.324 38.000 -0.122 0.000 1.060 166 I HN 0.170 nan 8.210 nan 0.000 0.418 167 S N 0.280 115.952 115.700 -0.046 0.000 2.453 167 S HA 0.066 4.537 4.470 0.001 0.000 0.231 167 S C 1.834 176.416 174.600 -0.030 0.000 1.005 167 S CA 0.774 58.952 58.200 -0.037 0.000 0.949 167 S CB -0.171 63.009 63.200 -0.034 0.000 0.774 167 S HN 0.612 nan 8.310 nan 0.000 0.510 168 G N 1.765 110.548 108.800 -0.029 0.000 2.159 168 G HA2 -0.278 3.682 3.960 0.001 0.000 0.256 168 G HA3 -0.278 3.682 3.960 0.001 0.000 0.256 168 G C 0.229 175.115 174.900 -0.022 0.000 0.977 168 G CA 0.176 45.260 45.100 -0.025 0.000 0.652 168 G HN 1.025 nan 8.290 nan 0.000 0.531 169 I N 0.000 120.557 120.570 -0.021 0.000 2.984 169 I HA 0.000 4.170 4.170 0.001 0.000 0.288 169 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 169 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494