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 1vq7_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.341 177.584 -0.405 0.000 1.274 1 A CA 0.000 51.721 52.037 -0.526 0.000 0.836 1 A CB 0.000 18.495 19.000 -0.841 0.000 0.831 2 T N 0.310 114.542 114.554 -0.536 0.000 2.770 2 T HA 0.416 4.766 4.350 0.000 0.000 0.263 2 T C 1.027 175.690 174.700 -0.062 0.000 1.039 2 T CA 1.697 63.674 62.100 -0.205 0.000 1.142 2 T CB -0.204 68.605 68.868 -0.099 0.000 0.868 2 T HN 1.394 nan 8.240 nan 0.000 0.435 3 G N 0.048 108.857 108.800 0.014 0.000 2.682 3 G HA2 0.480 4.440 3.960 0.000 0.000 0.303 3 G HA3 0.480 4.440 3.960 0.000 0.000 0.303 3 G C -2.388 172.560 174.900 0.081 0.000 1.341 3 G CA -0.871 44.257 45.100 0.045 0.000 0.784 3 G HN -0.158 nan 8.290 nan 0.000 0.497 4 P HA 0.036 nan 4.420 nan 0.000 0.220 4 P C 1.647 178.985 177.300 0.064 0.000 1.148 4 P CA 0.596 63.727 63.100 0.052 0.000 0.803 4 P CB 0.304 32.023 31.700 0.031 0.000 0.782 5 R N -1.836 118.706 120.500 0.070 0.000 2.193 5 R HA -0.012 4.328 4.340 0.000 0.000 0.213 5 R C 0.496 176.832 176.300 0.061 0.000 1.055 5 R CA -0.099 56.032 56.100 0.052 0.000 0.995 5 R CB -0.433 29.892 30.300 0.042 0.000 0.893 5 R HN 0.162 nan 8.270 nan 0.000 0.459 6 Y N 1.846 122.143 120.300 -0.005 0.000 2.712 6 Y HA -0.097 4.453 4.550 0.000 0.000 0.333 6 Y C -0.144 175.752 175.900 -0.007 0.000 1.225 6 Y CA 0.308 58.405 58.100 -0.005 0.000 1.499 6 Y CB 0.448 38.906 38.460 -0.004 0.000 1.288 6 Y HN -0.248 nan 8.280 nan 0.000 0.575 7 K N 5.169 125.203 120.400 -0.610 0.000 2.316 7 K HA 0.442 4.762 4.320 0.000 0.000 0.267 7 K C -1.929 174.463 176.600 -0.347 0.000 1.025 7 K CA -0.491 55.583 56.287 -0.356 0.000 0.896 7 K CB 0.516 32.845 32.500 -0.285 0.000 1.124 7 K HN 0.424 nan 8.250 nan 0.000 0.451 8 V N 7.368 127.261 119.914 -0.036 0.000 2.407 8 V HA 0.370 4.490 4.120 0.000 0.000 0.278 8 V C -1.901 174.192 176.094 -0.001 0.000 1.037 8 V CA -1.831 60.514 62.300 0.076 0.000 0.900 8 V CB 1.013 32.922 31.823 0.144 0.000 0.983 8 V HN 0.809 nan 8.190 nan 0.000 0.459 9 P HA 0.153 nan 4.420 nan 0.000 0.269 9 P C 0.074 177.351 177.300 -0.038 0.000 1.217 9 P CA -0.218 62.865 63.100 -0.028 0.000 0.783 9 P CB 0.372 32.071 31.700 -0.001 0.000 0.898 10 M N 1.556 121.097 119.600 -0.098 0.000 2.250 10 M HA -0.007 4.473 4.480 0.000 0.000 0.337 10 M C 2.013 178.295 176.300 -0.029 0.000 1.161 10 M CA 0.481 55.706 55.300 -0.124 0.000 1.088 10 M CB 0.202 32.597 32.600 -0.341 0.000 1.639 10 M HN 0.412 nan 8.290 nan 0.000 0.447 11 R N 1.899 122.401 120.500 0.004 0.000 2.136 11 R HA -0.204 4.136 4.340 0.000 0.000 0.242 11 R C 1.694 178.043 176.300 0.082 0.000 1.131 11 R CA 2.170 58.295 56.100 0.042 0.000 0.937 11 R CB -0.091 30.235 30.300 0.043 0.000 0.863 11 R HN 0.605 nan 8.270 nan 0.000 0.435 12 R N -0.325 120.262 120.500 0.145 0.000 2.377 12 R HA -0.122 4.218 4.340 0.000 0.000 0.207 12 R C 2.066 178.493 176.300 0.210 0.000 1.075 12 R CA 0.784 56.997 56.100 0.189 0.000 1.035 12 R CB -0.070 30.375 30.300 0.243 0.000 0.857 12 R HN 0.102 nan 8.270 nan 0.000 0.475 13 R N 1.016 121.623 120.500 0.178 0.000 2.105 13 R HA 0.041 4.381 4.340 0.000 0.000 0.214 13 R C 1.864 178.215 176.300 0.085 0.000 1.091 13 R CA 1.131 57.318 56.100 0.145 0.000 1.007 13 R CB -0.006 30.348 30.300 0.090 0.000 0.912 13 R HN 0.025 nan 8.270 nan 0.000 0.450 14 R N 0.487 121.025 120.500 0.064 0.000 2.080 14 R HA -0.106 4.234 4.340 0.000 0.000 0.236 14 R C 2.080 178.410 176.300 0.050 0.000 1.137 14 R CA 1.937 58.069 56.100 0.052 0.000 0.943 14 R CB -0.447 29.881 30.300 0.047 0.000 0.846 14 R HN 0.338 nan 8.270 nan 0.000 0.431 15 E N 0.318 120.551 120.200 0.054 0.000 2.401 15 E HA -0.078 4.272 4.350 0.000 0.000 0.199 15 E C 0.359 176.984 176.600 0.041 0.000 1.023 15 E CA 0.496 56.923 56.400 0.045 0.000 0.859 15 E CB 0.020 29.747 29.700 0.046 0.000 0.780 15 E HN 0.435 nan 8.360 nan 0.000 0.523 16 A N 0.750 123.600 122.820 0.051 0.000 2.739 16 A HA -0.304 4.017 4.320 0.000 0.000 0.296 16 A C 1.053 178.655 177.584 0.030 0.000 1.488 16 A CA 1.386 53.449 52.037 0.043 0.000 0.746 16 A CB -1.728 17.291 19.000 0.031 0.000 1.047 16 A HN 0.399 nan 8.150 nan 0.000 0.477 17 R N -1.322 119.198 120.500 0.032 0.000 2.310 17 R HA 0.149 4.490 4.340 0.000 0.000 0.199 17 R C -0.057 176.227 176.300 -0.026 0.000 0.891 17 R CA 0.859 56.962 56.100 0.005 0.000 1.060 17 R CB 0.385 30.689 30.300 0.006 0.000 1.188 17 R HN 0.431 nan 8.270 nan 0.000 0.607 18 T N 1.705 116.244 114.554 -0.025 0.000 2.786 18 T HA 0.103 4.454 4.350 0.000 0.000 0.283 18 T C -1.128 173.512 174.700 -0.100 0.000 0.992 18 T CA -0.602 61.406 62.100 -0.154 0.000 0.954 18 T CB 2.065 70.692 68.868 -0.402 0.000 0.934 18 T HN -0.041 nan 8.240 nan 0.000 0.440 19 D N 2.520 122.862 120.400 -0.097 0.000 2.453 19 D HA 0.093 4.733 4.640 0.000 0.000 0.223 19 D C 0.308 176.593 176.300 -0.025 0.000 1.183 19 D CA -0.393 53.613 54.000 0.011 0.000 0.933 19 D CB 0.283 41.093 40.800 0.017 0.000 1.038 19 D HN 0.515 nan 8.370 nan 0.000 0.513 20 Y N 1.739 122.054 120.300 0.025 0.000 2.483 20 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 20 Y C 2.295 178.149 175.900 -0.077 0.000 1.143 20 Y CA 0.943 59.026 58.100 -0.030 0.000 1.289 20 Y CB 0.023 38.447 38.460 -0.060 0.000 0.983 20 Y HN 0.614 nan 8.280 nan 0.000 0.556 21 H N -0.892 118.249 119.070 0.119 0.000 2.403 21 H HA -0.111 4.445 4.556 0.000 0.000 0.298 21 H C 2.001 177.349 175.328 0.034 0.000 1.059 21 H CA 1.441 57.531 56.048 0.070 0.000 1.363 21 H CB 0.149 29.942 29.762 0.051 0.000 1.410 21 H HN 0.441 nan 8.280 nan 0.000 0.528 22 Q N 0.923 120.792 119.800 0.114 0.000 2.187 22 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 22 Q C 2.344 178.345 176.000 0.002 0.000 0.957 22 Q CA 0.610 56.443 55.803 0.049 0.000 0.857 22 Q CB 0.282 29.036 28.738 0.026 0.000 0.929 22 Q HN 0.129 nan 8.270 nan 0.000 0.453 23 R N 0.367 120.844 120.500 -0.039 0.000 2.094 23 R HA -0.201 4.139 4.340 0.000 0.000 0.239 23 R C 2.175 178.455 176.300 -0.032 0.000 1.137 23 R CA 1.605 57.658 56.100 -0.079 0.000 0.943 23 R CB -0.758 29.434 30.300 -0.180 0.000 0.850 23 R HN 0.343 nan 8.270 nan 0.000 0.433 24 L N 0.768 121.984 121.223 -0.012 0.000 1.989 24 L HA -0.149 4.191 4.340 0.000 0.000 0.211 24 L C 2.175 179.047 176.870 0.004 0.000 1.071 24 L CA 1.990 56.828 54.840 -0.004 0.000 0.749 24 L CB -0.641 41.408 42.059 -0.017 0.000 0.890 24 L HN 0.132 nan 8.230 nan 0.000 0.431 25 R N -1.264 119.246 120.500 0.016 0.000 2.091 25 R HA -0.175 4.165 4.340 0.000 0.000 0.238 25 R C 2.112 178.418 176.300 0.010 0.000 1.136 25 R CA 1.475 57.587 56.100 0.020 0.000 0.959 25 R CB -0.667 29.652 30.300 0.032 0.000 0.856 25 R HN 0.266 nan 8.270 nan 0.000 0.437 26 L N 0.570 121.796 121.223 0.004 0.000 1.989 26 L HA -0.139 4.201 4.340 0.000 0.000 0.211 26 L C 1.926 178.793 176.870 -0.005 0.000 1.071 26 L CA 1.711 56.550 54.840 -0.002 0.000 0.749 26 L CB -0.765 41.285 42.059 -0.015 0.000 0.890 26 L HN 0.228 nan 8.230 nan 0.000 0.431 27 L N -0.970 120.248 121.223 -0.009 0.000 2.450 27 L HA -0.229 4.111 4.340 0.000 0.000 0.224 27 L C 2.294 179.163 176.870 -0.002 0.000 1.149 27 L CA 0.784 55.619 54.840 -0.007 0.000 0.816 27 L CB -0.517 41.538 42.059 -0.008 0.000 0.932 27 L HN 0.306 nan 8.230 nan 0.000 0.449 28 K N -0.102 120.299 120.400 0.001 0.000 2.283 28 K HA -0.105 4.215 4.320 0.000 0.000 0.202 28 K C 2.328 178.929 176.600 0.002 0.000 1.048 28 K CA 1.366 57.654 56.287 0.003 0.000 0.948 28 K CB -0.049 32.454 32.500 0.006 0.000 0.742 28 K HN 0.395 nan 8.250 nan 0.000 0.458 29 S N -0.196 115.506 115.700 0.002 0.000 2.399 29 S HA -0.089 4.381 4.470 0.000 0.000 0.231 29 S C 1.765 176.366 174.600 0.000 0.000 1.022 29 S CA 1.128 59.329 58.200 0.002 0.000 0.983 29 S CB -0.426 62.776 63.200 0.003 0.000 0.803 29 S HN 0.463 nan 8.310 nan 0.000 0.480 30 G N 0.942 109.742 108.800 -0.001 0.000 2.205 30 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 30 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 30 G C 0.051 174.949 174.900 -0.002 0.000 0.980 30 G CA 0.492 45.591 45.100 -0.001 0.000 0.632 30 G HN 0.656 nan 8.290 nan 0.000 0.533 31 K N 0.805 121.204 120.400 -0.002 0.000 2.090 31 K HA 0.541 4.861 4.320 0.000 0.000 0.249 31 K C -2.457 174.140 176.600 -0.005 0.000 0.995 31 K CA -1.937 54.349 56.287 -0.002 0.000 0.914 31 K CB 0.866 33.366 32.500 0.000 0.000 1.057 31 K HN 0.005 nan 8.250 nan 0.000 0.462 32 P HA 0.125 nan 4.420 nan 0.000 0.272 32 P C -0.936 176.357 177.300 -0.012 0.000 1.230 32 P CA -0.195 62.899 63.100 -0.011 0.000 0.788 32 P CB 0.595 32.287 31.700 -0.012 0.000 0.949 33 R N 1.265 121.756 120.500 -0.016 0.000 2.368 33 R HA 0.416 4.756 4.340 0.000 0.000 0.302 33 R C -0.575 175.711 176.300 -0.023 0.000 1.002 33 R CA -0.963 55.126 56.100 -0.018 0.000 0.929 33 R CB 0.665 30.950 30.300 -0.025 0.000 1.073 33 R HN 0.348 nan 8.270 nan 0.000 0.464 34 L N 4.734 125.944 121.223 -0.021 0.000 2.315 34 L HA 0.216 4.556 4.340 0.000 0.000 0.278 34 L C -0.836 176.014 176.870 -0.034 0.000 1.088 34 L CA -0.268 54.554 54.840 -0.029 0.000 0.899 34 L CB 1.030 43.075 42.059 -0.024 0.000 1.277 34 L HN 0.297 nan 8.230 nan 0.000 0.431 35 V N 5.147 125.035 119.914 -0.043 0.000 2.446 35 V HA 0.449 4.569 4.120 0.000 0.000 0.276 35 V C 0.819 176.876 176.094 -0.063 0.000 1.030 35 V CA 0.119 62.388 62.300 -0.052 0.000 1.033 35 V CB 0.481 32.272 31.823 -0.054 0.000 0.993 35 V HN 0.890 nan 8.190 nan 0.000 0.477 36 A N 7.603 130.383 122.820 -0.067 0.000 2.267 36 A HA 0.824 5.144 4.320 0.000 0.000 0.315 36 A C -0.158 177.373 177.584 -0.088 0.000 1.297 36 A CA -0.733 51.256 52.037 -0.080 0.000 0.865 36 A CB 0.446 19.398 19.000 -0.080 0.000 1.165 36 A HN 0.651 nan 8.150 nan 0.000 0.513 37 R N 1.722 122.166 120.500 -0.094 0.000 2.807 37 R HA 0.611 4.951 4.340 0.000 0.000 0.276 37 R C -0.685 175.559 176.300 -0.093 0.000 0.979 37 R CA -0.503 55.543 56.100 -0.089 0.000 0.928 37 R CB 2.040 32.291 30.300 -0.082 0.000 1.191 37 R HN 0.803 nan 8.270 nan 0.000 0.471 38 K N -0.061 120.296 120.400 -0.073 0.000 2.313 38 K HA 0.647 4.967 4.320 0.000 0.000 0.235 38 K C -0.395 176.186 176.600 -0.032 0.000 1.035 38 K CA -0.722 55.531 56.287 -0.056 0.000 0.868 38 K CB 2.049 34.519 32.500 -0.050 0.000 1.232 38 K HN 0.467 nan 8.250 nan 0.000 0.459 39 S N -0.832 114.864 115.700 -0.007 0.000 2.625 39 S HA 0.228 4.698 4.470 0.000 0.000 0.271 39 S C -0.014 174.585 174.600 -0.001 0.000 1.161 39 S CA -0.727 57.483 58.200 0.017 0.000 0.820 39 S CB 1.136 64.384 63.200 0.081 0.000 1.137 39 S HN 0.646 nan 8.310 nan 0.000 0.470 40 N N 1.257 119.951 118.700 -0.009 0.000 2.166 40 N HA -0.018 4.722 4.740 0.000 0.000 0.186 40 N C 0.895 176.365 175.510 -0.066 0.000 1.019 40 N CA 1.301 54.334 53.050 -0.029 0.000 0.856 40 N CB -0.112 38.360 38.487 -0.025 0.000 0.993 40 N HN 0.536 nan 8.380 nan 0.000 0.426 41 K N -1.156 119.172 120.400 -0.121 0.000 2.391 41 K HA 0.143 4.463 4.320 0.000 0.000 0.197 41 K C 0.064 176.423 176.600 -0.402 0.000 1.087 41 K CA 0.122 56.239 56.287 -0.284 0.000 1.012 41 K CB 0.737 32.992 32.500 -0.409 0.000 0.925 41 K HN 0.160 nan 8.250 nan 0.000 0.547 42 H N -0.776 118.325 119.070 0.052 0.000 2.864 42 H HA 0.482 5.038 4.556 0.000 0.000 0.354 42 H C -1.036 174.269 175.328 -0.039 0.000 1.208 42 H CA -0.862 55.226 56.048 0.066 0.000 1.191 42 H CB 2.022 31.944 29.762 0.267 0.000 1.889 42 H HN -0.319 nan 8.280 nan 0.000 0.574 43 V N 1.264 121.210 119.914 0.054 0.000 2.668 43 V HA 0.316 4.436 4.120 0.000 0.000 0.304 43 V C -0.380 175.569 176.094 -0.242 0.000 1.071 43 V CA -0.725 61.522 62.300 -0.088 0.000 0.894 43 V CB 2.773 34.568 31.823 -0.048 0.000 1.008 43 V HN 0.676 nan 8.190 nan 0.000 0.425 44 R N 3.817 124.154 120.500 -0.272 0.000 2.711 44 R HA 0.909 5.249 4.340 0.000 0.000 0.284 44 R C -0.916 175.284 176.300 -0.166 0.000 0.968 44 R CA -0.257 55.664 56.100 -0.299 0.000 0.924 44 R CB 2.064 32.144 30.300 -0.367 0.000 1.162 44 R HN 0.844 nan 8.270 nan 0.000 0.465 45 A N 3.659 126.399 122.820 -0.134 0.000 2.353 45 A HA 0.444 4.764 4.320 0.000 0.000 0.299 45 A C -1.368 176.169 177.584 -0.077 0.000 1.089 45 A CA -0.696 51.282 52.037 -0.098 0.000 0.736 45 A CB 1.678 20.619 19.000 -0.098 0.000 1.195 45 A HN 0.766 nan 8.150 nan 0.000 0.447 46 Q N 1.266 121.027 119.800 -0.065 0.000 2.394 46 Q HA 0.585 4.925 4.340 0.000 0.000 0.273 46 Q C -1.310 174.664 176.000 -0.043 0.000 1.089 46 Q CA -0.686 55.087 55.803 -0.050 0.000 0.812 46 Q CB 2.833 31.544 28.738 -0.045 0.000 1.353 46 Q HN 0.649 nan 8.270 nan 0.000 0.438 47 L N 2.797 123.998 121.223 -0.036 0.000 2.313 47 L HA 0.459 4.799 4.340 0.000 0.000 0.273 47 L C -0.988 175.867 176.870 -0.025 0.000 1.028 47 L CA -0.602 54.219 54.840 -0.031 0.000 0.871 47 L CB 1.209 43.251 42.059 -0.029 0.000 1.242 47 L HN 0.410 nan 8.230 nan 0.000 0.434 48 V N 2.290 122.188 119.914 -0.026 0.000 2.539 48 V HA 0.491 4.612 4.120 0.000 0.000 0.292 48 V C 0.403 176.486 176.094 -0.019 0.000 1.045 48 V CA -0.316 61.970 62.300 -0.023 0.000 0.945 48 V CB 1.940 33.746 31.823 -0.028 0.000 0.993 48 V HN 0.639 nan 8.190 nan 0.000 0.464 49 T N 3.419 117.964 114.554 -0.015 0.000 2.930 49 T HA 0.617 4.967 4.350 0.000 0.000 0.290 49 T C -0.922 173.772 174.700 -0.010 0.000 1.052 49 T CA -0.447 61.646 62.100 -0.012 0.000 1.017 49 T CB 1.456 70.318 68.868 -0.009 0.000 1.137 49 T HN 0.358 nan 8.240 nan 0.000 0.511 50 L N 2.303 123.522 121.223 -0.008 0.000 2.349 50 L HA 0.706 5.046 4.340 0.000 0.000 0.275 50 L C 0.608 177.476 176.870 -0.002 0.000 1.115 50 L CA 0.494 55.331 54.840 -0.005 0.000 0.820 50 L CB 0.809 42.866 42.059 -0.003 0.000 1.135 50 L HN 0.788 nan 8.230 nan 0.000 0.445 51 G N 3.294 112.094 108.800 -0.000 0.000 2.658 51 G HA2 0.564 4.524 3.960 0.000 0.000 0.292 51 G HA3 0.564 4.524 3.960 0.000 0.000 0.292 51 G C -2.265 172.637 174.900 0.004 0.000 1.320 51 G CA -0.812 44.289 45.100 0.001 0.000 0.933 51 G HN 0.502 nan 8.290 nan 0.000 0.476 52 P HA 0.024 nan 4.420 nan 0.000 0.222 52 P C 0.653 177.956 177.300 0.006 0.000 1.147 52 P CA 0.882 63.985 63.100 0.004 0.000 0.790 52 P CB 0.391 32.093 31.700 0.003 0.000 0.780 53 N N -1.373 117.331 118.700 0.007 0.000 2.240 53 N HA 0.303 5.043 4.740 0.000 0.000 0.240 53 N C 0.447 175.964 175.510 0.011 0.000 1.277 53 N CA 0.486 53.541 53.050 0.008 0.000 0.873 53 N CB 1.736 40.227 38.487 0.007 0.000 1.222 53 N HN 0.101 nan 8.380 nan 0.000 0.507 54 G N 0.107 108.913 108.800 0.010 0.000 2.359 54 G HA2 -0.061 3.900 3.960 0.000 0.000 0.314 54 G HA3 -0.061 3.900 3.960 0.000 0.000 0.314 54 G C -1.924 172.978 174.900 0.004 0.000 1.364 54 G CA -0.889 44.217 45.100 0.010 0.000 0.978 54 G HN -0.089 nan 8.290 nan 0.000 0.615 55 D N 0.464 120.864 120.400 -0.001 0.000 2.382 55 D HA 0.394 5.034 4.640 0.000 0.000 0.240 55 D C -0.392 175.905 176.300 -0.006 0.000 1.146 55 D CA 0.461 54.457 54.000 -0.007 0.000 0.897 55 D CB 0.934 41.724 40.800 -0.016 0.000 1.197 55 D HN 0.276 nan 8.370 nan 0.000 0.432 56 D N 0.578 120.974 120.400 -0.007 0.000 2.344 56 D HA 0.183 4.823 4.640 0.000 0.000 0.239 56 D C -0.440 175.855 176.300 -0.010 0.000 1.064 56 D CA -0.290 53.706 54.000 -0.007 0.000 0.829 56 D CB 1.384 42.181 40.800 -0.005 0.000 1.129 56 D HN 0.016 nan 8.370 nan 0.000 0.506 57 T N 2.981 117.529 114.554 -0.010 0.000 2.723 57 T HA 0.121 4.471 4.350 0.000 0.000 0.297 57 T C 1.383 176.076 174.700 -0.010 0.000 0.925 57 T CA -0.367 61.726 62.100 -0.013 0.000 1.030 57 T CB 0.731 69.591 68.868 -0.012 0.000 0.905 57 T HN 0.090 nan 8.240 nan 0.000 0.502 58 L N 2.912 124.127 121.223 -0.012 0.000 2.558 58 L HA 0.507 4.847 4.340 0.000 0.000 0.225 58 L C 1.052 177.915 176.870 -0.012 0.000 1.128 58 L CA 0.422 55.256 54.840 -0.011 0.000 0.868 58 L CB -0.591 41.461 42.059 -0.011 0.000 1.006 58 L HN 0.810 nan 8.230 nan 0.000 0.454 59 A N -1.797 121.014 122.820 -0.015 0.000 2.586 59 A HA 0.666 4.986 4.320 0.000 0.000 0.296 59 A C -0.570 177.000 177.584 -0.023 0.000 1.040 59 A CA 0.005 52.032 52.037 -0.017 0.000 0.701 59 A CB 0.696 19.683 19.000 -0.022 0.000 1.277 59 A HN 0.008 nan 8.150 nan 0.000 0.413 60 S N -0.153 115.535 115.700 -0.021 0.000 2.643 60 S HA 1.025 5.495 4.470 0.000 0.000 0.270 60 S C -0.623 173.962 174.600 -0.024 0.000 1.166 60 S CA -0.175 58.009 58.200 -0.027 0.000 0.815 60 S CB 1.367 64.557 63.200 -0.017 0.000 1.139 60 S HN 2.635 nan 8.310 nan 0.000 0.472 61 A N 0.930 123.731 122.820 -0.032 0.000 2.540 61 A HA 0.729 5.049 4.320 0.000 0.000 0.297 61 A C -1.564 176.012 177.584 -0.013 0.000 1.056 61 A CA -0.500 51.523 52.037 -0.023 0.000 0.700 61 A CB 1.239 20.199 19.000 -0.067 0.000 1.280 61 A HN 0.960 nan 8.150 nan 0.000 0.398 62 H N 1.423 120.449 119.070 -0.074 0.000 2.569 62 H HA 0.485 5.041 4.556 0.000 0.000 0.357 62 H C 1.377 176.641 175.328 -0.106 0.000 1.153 62 H CA 0.246 56.236 56.048 -0.097 0.000 1.193 62 H CB 2.379 32.066 29.762 -0.124 0.000 1.602 62 H HN 0.775 nan 8.280 nan 0.000 0.523 63 S N 1.958 117.786 115.700 0.213 0.000 2.442 63 S HA -0.206 4.264 4.470 0.000 0.000 0.236 63 S C 2.001 176.678 174.600 0.129 0.000 1.007 63 S CA 1.318 59.598 58.200 0.133 0.000 0.965 63 S CB -0.310 63.006 63.200 0.193 0.000 0.773 63 S HN 0.628 nan 8.310 nan 0.000 0.504 64 S N 3.533 119.247 115.700 0.025 0.000 2.338 64 S HA -0.189 4.281 4.470 0.000 0.000 0.218 64 S C 1.539 176.125 174.600 -0.022 0.000 1.032 64 S CA 1.096 59.203 58.200 -0.155 0.000 0.999 64 S CB -1.127 61.716 63.200 -0.595 0.000 0.905 64 S HN 0.769 nan 8.310 nan 0.000 0.439 65 D N 1.123 121.510 120.400 -0.021 0.000 2.370 65 D HA -0.005 4.635 4.640 0.000 0.000 0.256 65 D C 1.385 177.790 176.300 0.176 0.000 1.197 65 D CA 0.023 54.065 54.000 0.070 0.000 0.922 65 D CB -0.076 40.768 40.800 0.074 0.000 0.911 65 D HN 0.385 nan 8.370 nan 0.000 0.517 66 L N 0.693 121.993 121.223 0.128 0.000 2.249 66 L HA 0.190 4.530 4.340 0.000 0.000 0.207 66 L C 2.420 179.471 176.870 0.301 0.000 1.090 66 L CA 0.978 55.889 54.840 0.119 0.000 0.802 66 L CB -0.471 41.513 42.059 -0.125 0.000 0.947 66 L HN 0.100 nan 8.230 nan 0.000 0.453 67 A N -0.731 122.261 122.820 0.287 0.000 1.972 67 A HA -0.254 4.066 4.320 0.000 0.000 0.219 67 A C 2.172 179.884 177.584 0.213 0.000 1.169 67 A CA 1.486 53.700 52.037 0.295 0.000 0.635 67 A CB -0.704 18.418 19.000 0.204 0.000 0.810 67 A HN 0.581 nan 8.150 nan 0.000 0.446 68 E N -1.668 118.623 120.200 0.151 0.000 2.448 68 E HA -0.220 4.130 4.350 0.000 0.000 0.203 68 E C 0.374 176.812 176.600 -0.270 0.000 1.046 68 E CA 1.149 57.515 56.400 -0.057 0.000 0.871 68 E CB -0.170 29.466 29.700 -0.106 0.000 0.790 68 E HN 0.801 nan 8.360 nan 0.000 0.545 69 Y N -2.018 118.346 120.300 0.107 0.000 2.527 69 Y HA 0.360 4.910 4.550 0.000 0.000 0.247 69 Y C 1.319 177.319 175.900 0.167 0.000 1.138 69 Y CA 0.132 58.299 58.100 0.113 0.000 1.228 69 Y CB 1.820 40.336 38.460 0.092 0.000 1.252 69 Y HN 0.149 nan 8.280 nan 0.000 0.531 70 G N -1.678 107.310 108.800 0.313 0.000 2.367 70 G HA2 -0.219 3.741 3.960 0.000 0.000 0.181 70 G HA3 -0.219 3.741 3.960 0.000 0.000 0.181 70 G C -0.039 175.137 174.900 0.460 0.000 1.000 70 G CA -0.667 44.632 45.100 0.333 0.000 0.693 70 G HN 0.231 nan 8.290 nan 0.000 0.480 71 W N 2.119 123.530 121.300 0.185 0.000 2.264 71 W HA 0.454 5.114 4.660 0.000 0.000 0.331 71 W C 0.693 177.251 176.519 0.065 0.000 1.364 71 W CA 1.086 58.445 57.345 0.025 0.000 1.253 71 W CB 0.680 30.118 29.460 -0.037 0.000 1.215 71 W HN 0.300 nan 8.180 nan 0.000 0.561 72 E N 3.567 123.515 120.200 -0.419 0.000 2.715 72 E HA 0.241 4.591 4.350 0.000 0.000 0.224 72 E C -0.112 175.944 176.600 -0.906 0.000 0.962 72 E CA -0.023 56.195 56.400 -0.302 0.000 1.145 72 E CB 0.492 30.267 29.700 0.124 0.000 1.083 72 E HN 0.368 nan 8.360 nan 0.000 0.506 73 A N 1.275 123.155 122.820 -1.566 0.000 2.326 73 A HA 0.691 5.011 4.320 0.000 0.000 0.303 73 A C -2.487 174.828 177.584 -0.448 0.000 1.164 73 A CA -1.292 49.909 52.037 -1.393 0.000 0.929 73 A CB 0.200 18.268 19.000 -1.553 0.000 1.363 73 A HN 0.002 nan 8.150 nan 0.000 0.498 74 P HA 0.174 nan 4.420 nan 0.000 0.272 74 P C 0.184 177.604 177.300 0.200 0.000 1.248 74 P CA 0.607 63.653 63.100 -0.090 0.000 0.799 74 P CB 0.326 31.901 31.700 -0.208 0.000 0.997 75 T N -4.407 110.219 114.554 0.119 0.000 3.516 75 T HA 0.475 4.825 4.350 0.000 0.000 0.300 75 T C 0.510 175.265 174.700 0.092 0.000 0.995 75 T CA -0.355 61.852 62.100 0.177 0.000 0.982 75 T CB -0.723 68.330 68.868 0.308 0.000 1.199 75 T HN 0.471 nan 8.240 nan 0.000 0.481 76 G N 1.738 110.563 108.800 0.041 0.000 4.803 76 G HA2 0.466 4.426 3.960 0.000 0.000 0.266 76 G HA3 0.466 4.426 3.960 0.000 0.000 0.266 76 G C -0.518 174.404 174.900 0.038 0.000 1.111 76 G CA -0.806 44.303 45.100 0.015 0.000 0.874 76 G HN 0.584 nan 8.290 nan 0.000 0.555 77 N N -1.404 117.337 118.700 0.068 0.000 2.761 77 N HA 0.485 5.225 4.740 0.000 0.000 0.283 77 N C 1.325 176.885 175.510 0.083 0.000 1.377 77 N CA -1.091 52.017 53.050 0.097 0.000 0.791 77 N CB 0.663 39.233 38.487 0.139 0.000 1.540 77 N HN -0.234 nan 8.380 nan 0.000 0.539 78 M N -0.714 118.953 119.600 0.112 0.000 2.082 78 M HA -0.039 4.441 4.480 0.000 0.000 0.258 78 M C -0.869 175.439 176.300 0.013 0.000 1.071 78 M CA 2.037 57.371 55.300 0.057 0.000 1.103 78 M CB -2.411 30.213 32.600 0.040 0.000 1.307 78 M HN 0.481 nan 8.290 nan 0.000 0.409 79 P HA -0.107 nan 4.420 nan 0.000 0.216 79 P C 1.901 179.193 177.300 -0.013 0.000 1.150 79 P CA 1.559 64.572 63.100 -0.146 0.000 0.837 79 P CB -0.104 31.549 31.700 -0.078 0.000 0.786 80 S N -0.975 114.698 115.700 -0.044 0.000 2.359 80 S HA -0.201 4.269 4.470 0.000 0.000 0.224 80 S C 1.946 176.483 174.600 -0.105 0.000 1.035 80 S CA 1.549 59.643 58.200 -0.177 0.000 1.018 80 S CB -1.054 62.127 63.200 -0.031 0.000 0.876 80 S HN 0.077 nan 8.310 nan 0.000 0.448 81 A N 0.357 123.169 122.820 -0.013 0.000 1.845 81 A HA -0.077 4.243 4.320 0.000 0.000 0.215 81 A C 2.006 179.608 177.584 0.031 0.000 1.195 81 A CA 1.817 53.852 52.037 -0.002 0.000 0.616 81 A CB -1.503 17.507 19.000 0.016 0.000 0.832 81 A HN 0.753 nan 8.150 nan 0.000 0.443 82 Y N 0.729 121.036 120.300 0.012 0.000 2.069 82 Y HA -0.295 4.255 4.550 0.000 0.000 0.278 82 Y C 2.045 177.977 175.900 0.052 0.000 1.175 82 Y CA 2.298 60.450 58.100 0.088 0.000 1.134 82 Y CB -0.402 38.186 38.460 0.214 0.000 0.965 82 Y HN 0.236 nan 8.280 nan 0.000 0.498 83 L N -0.857 120.507 121.223 0.236 0.000 2.042 83 L HA -0.268 4.072 4.340 0.000 0.000 0.210 83 L C 2.361 179.136 176.870 -0.158 0.000 1.076 83 L CA 1.926 56.775 54.840 0.015 0.000 0.749 83 L CB -1.066 40.913 42.059 -0.133 0.000 0.893 83 L HN 0.253 nan 8.230 nan 0.000 0.432 84 T N -0.344 114.116 114.554 -0.156 0.000 2.788 84 T HA -0.127 4.224 4.350 0.000 0.000 0.268 84 T C 1.836 176.442 174.700 -0.157 0.000 1.044 84 T CA 1.292 63.301 62.100 -0.151 0.000 1.139 84 T CB -0.510 68.285 68.868 -0.122 0.000 0.867 84 T HN 0.583 nan 8.240 nan 0.000 0.454 85 G N 1.446 110.138 108.800 -0.179 0.000 2.404 85 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 85 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 85 G C 1.507 176.268 174.900 -0.232 0.000 1.174 85 G CA 0.683 45.666 45.100 -0.197 0.000 0.780 85 G HN 0.432 nan 8.290 nan 0.000 0.537 86 L N 0.201 121.233 121.223 -0.318 0.000 2.046 86 L HA 0.046 4.386 4.340 0.000 0.000 0.208 86 L C 2.484 179.241 176.870 -0.188 0.000 1.077 86 L CA 1.566 56.241 54.840 -0.274 0.000 0.747 86 L CB -0.587 41.302 42.059 -0.284 0.000 0.896 86 L HN 0.191 nan 8.230 nan 0.000 0.432 87 L N 0.233 121.339 121.223 -0.195 0.000 1.976 87 L HA -0.074 4.266 4.340 0.000 0.000 0.209 87 L C 2.578 179.364 176.870 -0.140 0.000 1.071 87 L CA 2.271 56.993 54.840 -0.196 0.000 0.746 87 L CB -1.430 40.488 42.059 -0.234 0.000 0.890 87 L HN 0.288 nan 8.230 nan 0.000 0.432 88 A N -0.477 122.269 122.820 -0.124 0.000 1.948 88 A HA -0.161 4.159 4.320 0.000 0.000 0.220 88 A C 2.331 179.864 177.584 -0.084 0.000 1.177 88 A CA 1.890 53.873 52.037 -0.091 0.000 0.636 88 A CB -1.684 17.263 19.000 -0.089 0.000 0.815 88 A HN 0.594 nan 8.150 nan 0.000 0.449 89 G N -0.174 108.565 108.800 -0.102 0.000 2.421 89 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 89 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 89 G C 1.552 176.409 174.900 -0.071 0.000 1.171 89 G CA 1.046 46.094 45.100 -0.088 0.000 0.775 89 G HN 0.457 nan 8.290 nan 0.000 0.543 90 L N -0.224 120.952 121.223 -0.079 0.000 2.042 90 L HA -0.096 4.244 4.340 0.000 0.000 0.210 90 L C 3.161 180.005 176.870 -0.043 0.000 1.076 90 L CA 1.298 56.102 54.840 -0.060 0.000 0.749 90 L CB -0.405 41.612 42.059 -0.071 0.000 0.893 90 L HN 0.135 nan 8.230 nan 0.000 0.432 91 R N -0.008 120.464 120.500 -0.046 0.000 2.073 91 R HA -0.134 4.206 4.340 0.000 0.000 0.234 91 R C 2.511 178.797 176.300 -0.024 0.000 1.134 91 R CA 1.345 57.428 56.100 -0.027 0.000 0.952 91 R CB -0.606 29.679 30.300 -0.025 0.000 0.850 91 R HN 0.373 nan 8.270 nan 0.000 0.433 92 A N 1.093 123.894 122.820 -0.032 0.000 1.883 92 A HA -0.236 4.084 4.320 0.000 0.000 0.217 92 A C 2.089 179.659 177.584 -0.023 0.000 1.186 92 A CA 1.329 53.350 52.037 -0.028 0.000 0.624 92 A CB -0.466 18.513 19.000 -0.035 0.000 0.822 92 A HN 0.247 nan 8.150 nan 0.000 0.444 93 Q N -0.658 119.126 119.800 -0.026 0.000 2.077 93 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 93 Q C 1.973 177.965 176.000 -0.014 0.000 0.989 93 Q CA 1.591 57.382 55.803 -0.020 0.000 0.853 93 Q CB -0.402 28.322 28.738 -0.023 0.000 0.907 93 Q HN 0.640 nan 8.270 nan 0.000 0.418 94 E N 0.107 120.299 120.200 -0.012 0.000 2.160 94 E HA -0.117 4.233 4.350 0.000 0.000 0.195 94 E C 1.508 178.105 176.600 -0.004 0.000 0.991 94 E CA 1.006 57.402 56.400 -0.006 0.000 0.810 94 E CB -0.064 29.635 29.700 -0.002 0.000 0.742 94 E HN 0.312 nan 8.360 nan 0.000 0.466 95 A N -0.653 122.163 122.820 -0.007 0.000 2.238 95 A HA 0.288 4.608 4.320 0.000 0.000 0.208 95 A C 1.648 179.228 177.584 -0.006 0.000 1.177 95 A CA 1.145 53.179 52.037 -0.006 0.000 0.804 95 A CB -0.072 18.923 19.000 -0.007 0.000 0.823 95 A HN 0.282 nan 8.150 nan 0.000 0.482 96 G N -1.746 107.050 108.800 -0.007 0.000 2.194 96 G HA2 -0.215 3.745 3.960 0.000 0.000 0.236 96 G HA3 -0.215 3.745 3.960 0.000 0.000 0.236 96 G C 0.250 175.145 174.900 -0.008 0.000 0.987 96 G CA 0.028 45.124 45.100 -0.006 0.000 0.635 96 G HN 0.755 nan 8.290 nan 0.000 0.520 97 V N 1.129 121.037 119.914 -0.010 0.000 2.585 97 V HA 0.320 4.440 4.120 0.000 0.000 0.296 97 V C 1.222 177.308 176.094 -0.013 0.000 1.035 97 V CA 1.209 63.502 62.300 -0.012 0.000 1.084 97 V CB 1.356 33.169 31.823 -0.015 0.000 0.953 97 V HN 0.489 nan 8.190 nan 0.000 0.483 98 E N 2.611 122.805 120.200 -0.010 0.000 2.453 98 E HA 0.157 4.507 4.350 0.000 0.000 0.211 98 E C 0.169 176.764 176.600 -0.008 0.000 0.897 98 E CA 0.084 56.478 56.400 -0.009 0.000 1.063 98 E CB 0.953 30.649 29.700 -0.006 0.000 1.080 98 E HN 0.937 nan 8.360 nan 0.000 0.512 99 E N 0.194 120.390 120.200 -0.007 0.000 2.413 99 E HA 0.775 5.125 4.350 0.000 0.000 0.277 99 E C -1.248 175.350 176.600 -0.003 0.000 0.958 99 E CA -1.154 55.245 56.400 -0.002 0.000 0.779 99 E CB 2.378 32.080 29.700 0.003 0.000 1.278 99 E HN 0.007 nan 8.360 nan 0.000 0.456 100 A N 0.815 123.635 122.820 0.001 0.000 2.586 100 A HA 0.604 4.924 4.320 0.000 0.000 0.290 100 A C -1.530 176.060 177.584 0.010 0.000 1.086 100 A CA -0.727 51.309 52.037 -0.000 0.000 0.665 100 A CB 1.644 20.638 19.000 -0.009 0.000 1.279 100 A HN 0.365 nan 8.150 nan 0.000 0.423 101 V N 0.951 120.871 119.914 0.009 0.000 2.459 101 V HA 0.491 4.611 4.120 0.000 0.000 0.295 101 V C -0.215 175.891 176.094 0.019 0.000 1.029 101 V CA -0.588 61.723 62.300 0.019 0.000 0.874 101 V CB 1.360 33.191 31.823 0.014 0.000 0.985 101 V HN 0.897 nan 8.190 nan 0.000 0.438 102 L N 4.300 125.546 121.223 0.039 0.000 2.500 102 L HA 0.348 4.689 4.340 0.000 0.000 0.272 102 L C -0.066 176.819 176.870 0.025 0.000 1.149 102 L CA 0.745 55.609 54.840 0.041 0.000 0.897 102 L CB 0.201 42.316 42.059 0.092 0.000 1.178 102 L HN 0.786 nan 8.230 nan 0.000 0.473 103 D N 5.557 125.955 120.400 -0.003 0.000 2.381 103 D HA 0.181 4.821 4.640 0.000 0.000 0.235 103 D C 0.422 176.699 176.300 -0.038 0.000 1.068 103 D CA -0.375 53.613 54.000 -0.020 0.000 0.832 103 D CB 1.016 41.796 40.800 -0.033 0.000 1.101 103 D HN 0.658 nan 8.370 nan 0.000 0.515 104 I N 1.387 121.930 120.570 -0.045 0.000 3.877 104 I HA 0.427 4.597 4.170 0.000 0.000 0.332 104 I C 1.003 177.077 176.117 -0.072 0.000 1.525 104 I CA -0.347 60.908 61.300 -0.076 0.000 1.146 104 I CB 0.084 38.014 38.000 -0.116 0.000 1.137 104 I HN 0.452 nan 8.210 nan 0.000 0.424 105 G N 2.852 111.616 108.800 -0.061 0.000 2.632 105 G HA2 -0.347 3.613 3.960 0.000 0.000 0.322 105 G HA3 -0.347 3.613 3.960 0.000 0.000 0.322 105 G C 0.426 175.295 174.900 -0.051 0.000 1.326 105 G CA 0.714 45.778 45.100 -0.060 0.000 0.986 105 G HN 0.440 nan 8.290 nan 0.000 0.541 106 L N 1.330 122.526 121.223 -0.046 0.000 2.675 106 L HA 0.165 4.505 4.340 0.000 0.000 0.239 106 L C 1.216 178.060 176.870 -0.043 0.000 1.151 106 L CA -0.076 54.743 54.840 -0.035 0.000 0.905 106 L CB -0.849 41.196 42.059 -0.024 0.000 1.057 106 L HN 0.322 nan 8.230 nan 0.000 0.435 107 N N -1.032 117.630 118.700 -0.063 0.000 2.445 107 N HA 0.183 4.923 4.740 0.000 0.000 0.264 107 N C -0.187 175.271 175.510 -0.087 0.000 1.227 107 N CA -0.081 52.920 53.050 -0.082 0.000 0.963 107 N CB 0.842 39.260 38.487 -0.115 0.000 1.188 107 N HN -0.066 nan 8.380 nan 0.000 0.491 108 S N 0.825 116.467 115.700 -0.097 0.000 2.541 108 S HA 0.296 4.766 4.470 0.000 0.000 0.283 108 S C -2.134 172.387 174.600 -0.132 0.000 1.196 108 S CA -1.008 57.144 58.200 -0.080 0.000 1.062 108 S CB 1.480 64.651 63.200 -0.048 0.000 1.009 108 S HN 0.421 nan 8.310 nan 0.000 0.502 109 P HA 0.090 nan 4.420 nan 0.000 0.271 109 P C -0.457 176.954 177.300 0.185 0.000 1.535 109 P CA 0.099 63.229 63.100 0.049 0.000 0.820 109 P CB -0.737 31.067 31.700 0.173 0.000 1.606 110 T N 2.232 116.810 114.554 0.040 0.000 2.888 110 T HA 0.124 4.474 4.350 0.000 0.000 0.301 110 T C -2.232 172.639 174.700 0.285 0.000 1.001 110 T CA -0.966 61.201 62.100 0.112 0.000 1.147 110 T CB -0.179 68.701 68.868 0.020 0.000 0.931 110 T HN 0.022 nan 8.240 nan 0.000 0.541 111 P HA 0.191 nan 4.420 nan 0.000 0.265 111 P C 1.065 178.482 177.300 0.194 0.000 1.193 111 P CA 0.648 63.887 63.100 0.231 0.000 0.765 111 P CB 0.274 32.030 31.700 0.094 0.000 0.823 112 G N 1.569 110.506 108.800 0.229 0.000 2.168 112 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 112 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 112 G C 0.570 175.544 174.900 0.123 0.000 0.977 112 G CA 0.318 45.504 45.100 0.142 0.000 0.659 112 G HN 0.565 nan 8.290 nan 0.000 0.533 113 S N -0.719 115.081 115.700 0.167 0.000 2.617 113 S HA 0.336 4.806 4.470 0.000 0.000 0.255 113 S C 1.605 176.200 174.600 -0.009 0.000 1.318 113 S CA 0.438 58.636 58.200 -0.002 0.000 0.978 113 S CB 0.891 63.994 63.200 -0.161 0.000 0.961 113 S HN 0.420 nan 8.310 nan 0.000 0.582 114 K N 0.553 120.914 120.400 -0.066 0.000 2.167 114 K HA -0.046 4.275 4.320 0.000 0.000 0.203 114 K C 2.005 178.567 176.600 -0.062 0.000 1.052 114 K CA 1.043 57.308 56.287 -0.037 0.000 0.956 114 K CB -0.417 32.060 32.500 -0.038 0.000 0.735 114 K HN 0.547 nan 8.250 nan 0.000 0.451 115 V N -1.316 118.491 119.914 -0.177 0.000 2.594 115 V HA -0.175 3.945 4.120 0.000 0.000 0.253 115 V C 1.797 177.836 176.094 -0.093 0.000 1.069 115 V CA 1.401 63.587 62.300 -0.190 0.000 1.082 115 V CB -0.922 30.721 31.823 -0.300 0.000 0.680 115 V HN 0.153 nan 8.190 nan 0.000 0.469 116 F N 0.993 120.945 119.950 0.003 0.000 2.293 116 F HA 0.207 4.734 4.527 0.000 0.000 0.297 116 F C 2.726 178.543 175.800 0.028 0.000 1.089 116 F CA 0.713 58.721 58.000 0.014 0.000 1.377 116 F CB -0.274 38.741 39.000 0.024 0.000 1.051 116 F HN 0.257 nan 8.300 nan 0.000 0.511 117 A N 0.815 123.760 122.820 0.209 0.000 1.898 117 A HA -0.147 4.173 4.320 0.000 0.000 0.216 117 A C 2.094 179.737 177.584 0.098 0.000 1.181 117 A CA 1.293 53.449 52.037 0.197 0.000 0.620 117 A CB -0.980 18.119 19.000 0.166 0.000 0.819 117 A HN 0.374 nan 8.150 nan 0.000 0.442 118 I N -0.469 120.119 120.570 0.030 0.000 2.335 118 I HA -0.310 3.860 4.170 0.000 0.000 0.251 118 I C 2.799 178.885 176.117 -0.053 0.000 1.129 118 I CA 1.841 63.115 61.300 -0.044 0.000 1.402 118 I CB -0.297 37.671 38.000 -0.054 0.000 1.069 118 I HN 0.578 nan 8.210 nan 0.000 0.424 119 Q N 1.108 120.920 119.800 0.021 0.000 2.049 119 Q HA -0.262 4.078 4.340 0.000 0.000 0.198 119 Q C 2.146 178.121 176.000 -0.042 0.000 0.971 119 Q CA 1.671 57.485 55.803 0.019 0.000 0.833 119 Q CB -0.023 28.794 28.738 0.131 0.000 0.896 119 Q HN 0.486 nan 8.270 nan 0.000 0.434 120 E N -0.721 119.485 120.200 0.010 0.000 2.118 120 E HA -0.167 4.183 4.350 0.000 0.000 0.195 120 E C 1.770 178.300 176.600 -0.116 0.000 0.992 120 E CA 1.294 57.696 56.400 0.002 0.000 0.804 120 E CB -0.315 29.505 29.700 0.201 0.000 0.741 120 E HN 0.514 nan 8.360 nan 0.000 0.458 121 G N 0.536 109.135 108.800 -0.334 0.000 2.404 121 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 121 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 121 G C 1.678 176.361 174.900 -0.362 0.000 1.174 121 G CA 0.750 45.416 45.100 -0.723 0.000 0.780 121 G HN 0.406 nan 8.290 nan 0.000 0.537 122 A N 0.667 123.347 122.820 -0.233 0.000 1.972 122 A HA 0.040 4.361 4.320 0.000 0.000 0.219 122 A C 2.378 179.884 177.584 -0.130 0.000 1.169 122 A CA 1.249 53.193 52.037 -0.155 0.000 0.635 122 A CB -0.334 18.601 19.000 -0.109 0.000 0.810 122 A HN 0.399 nan 8.150 nan 0.000 0.446 123 I N -0.337 120.147 120.570 -0.142 0.000 2.252 123 I HA -0.185 3.985 4.170 0.000 0.000 0.245 123 I C 1.545 177.598 176.117 -0.108 0.000 1.102 123 I CA 1.261 62.478 61.300 -0.138 0.000 1.385 123 I CB -0.364 37.497 38.000 -0.233 0.000 1.064 123 I HN 0.211 nan 8.210 nan 0.000 0.414 124 D N 1.172 121.510 120.400 -0.104 0.000 2.269 124 D HA -0.055 4.585 4.640 0.000 0.000 0.208 124 D C 2.045 178.316 176.300 -0.049 0.000 0.963 124 D CA 1.024 54.995 54.000 -0.049 0.000 0.864 124 D CB 0.048 40.870 40.800 0.037 0.000 0.936 124 D HN 0.307 nan 8.370 nan 0.000 0.505 125 A N -0.069 122.701 122.820 -0.083 0.000 2.239 125 A HA 0.335 4.656 4.320 0.000 0.000 0.209 125 A C 1.673 179.227 177.584 -0.050 0.000 1.171 125 A CA 1.079 53.074 52.037 -0.069 0.000 0.768 125 A CB -0.265 18.679 19.000 -0.094 0.000 0.790 125 A HN 0.247 nan 8.150 nan 0.000 0.478 126 G N -2.202 106.570 108.800 -0.047 0.000 2.134 126 G HA2 -0.125 3.835 3.960 0.000 0.000 0.209 126 G HA3 -0.125 3.835 3.960 0.000 0.000 0.209 126 G C -0.230 174.651 174.900 -0.032 0.000 0.993 126 G CA 0.103 45.183 45.100 -0.034 0.000 0.669 126 G HN 0.475 nan 8.290 nan 0.000 0.519 127 L N 1.685 122.882 121.223 -0.043 0.000 2.289 127 L HA 0.577 4.917 4.340 0.000 0.000 0.285 127 L C -0.363 176.492 176.870 -0.025 0.000 1.049 127 L CA -0.886 53.933 54.840 -0.035 0.000 0.804 127 L CB 1.270 43.303 42.059 -0.045 0.000 1.195 127 L HN 0.088 nan 8.230 nan 0.000 0.428 128 D N 6.011 126.408 120.400 -0.006 0.000 2.316 128 D HA 0.384 5.024 4.640 0.000 0.000 0.245 128 D C -0.425 175.893 176.300 0.030 0.000 1.171 128 D CA 0.402 54.413 54.000 0.018 0.000 0.856 128 D CB 0.998 41.809 40.800 0.019 0.000 1.090 128 D HN 0.310 nan 8.370 nan 0.000 0.476 129 I N 3.387 123.996 120.570 0.065 0.000 2.534 129 I HA 0.196 4.366 4.170 0.000 0.000 0.288 129 I C -2.447 173.785 176.117 0.192 0.000 1.077 129 I CA -2.253 59.098 61.300 0.084 0.000 1.051 129 I CB 2.637 40.661 38.000 0.040 0.000 1.234 129 I HN -0.087 nan 8.210 nan 0.000 0.425 130 P HA 0.069 nan 4.420 nan 0.000 0.263 130 P C -1.051 176.322 177.300 0.122 0.000 1.195 130 P CA 0.627 63.769 63.100 0.070 0.000 0.762 130 P CB 0.205 31.920 31.700 0.024 0.000 0.799 131 H N 1.150 120.204 119.070 -0.028 0.000 2.918 131 H HA 0.497 5.053 4.556 0.000 0.000 0.303 131 H C -1.639 173.643 175.328 -0.077 0.000 1.380 131 H CA -0.873 55.144 56.048 -0.051 0.000 1.134 131 H CB 1.298 31.032 29.762 -0.047 0.000 1.842 131 H HN 0.196 nan 8.280 nan 0.000 0.533 132 N N 0.565 119.229 118.700 -0.061 0.000 2.519 132 N HA 0.096 4.836 4.740 0.000 0.000 0.286 132 N C -0.203 175.278 175.510 -0.048 0.000 1.079 132 N CA -0.260 52.718 53.050 -0.121 0.000 0.878 132 N CB 1.710 40.111 38.487 -0.143 0.000 1.375 132 N HN 0.551 nan 8.380 nan 0.000 0.514 133 D N 1.393 121.803 120.400 0.017 0.000 2.123 133 D HA -0.199 4.442 4.640 0.000 0.000 0.196 133 D C 0.358 176.634 176.300 -0.040 0.000 0.992 133 D CA 1.589 55.604 54.000 0.025 0.000 0.833 133 D CB 0.120 40.941 40.800 0.035 0.000 0.954 133 D HN 0.754 nan 8.370 nan 0.000 0.455 134 D N -0.132 120.234 120.400 -0.056 0.000 2.348 134 D HA -0.047 4.593 4.640 0.000 0.000 0.248 134 D C 1.141 177.388 176.300 -0.088 0.000 1.142 134 D CA 0.028 53.995 54.000 -0.054 0.000 0.904 134 D CB 0.233 41.009 40.800 -0.041 0.000 0.901 134 D HN 0.034 nan 8.370 nan 0.000 0.523 135 V N -0.317 119.495 119.914 -0.170 0.000 3.556 135 V HA 0.243 4.364 4.120 0.000 0.000 0.287 135 V C 0.185 176.104 176.094 -0.292 0.000 1.422 135 V CA -0.171 61.957 62.300 -0.288 0.000 1.038 135 V CB 0.021 31.512 31.823 -0.553 0.000 0.850 135 V HN 0.213 nan 8.190 nan 0.000 0.437 136 L N 1.191 122.321 121.223 -0.155 0.000 2.379 136 L HA 0.689 5.029 4.340 0.000 0.000 0.269 136 L C 0.663 177.564 176.870 0.053 0.000 1.084 136 L CA -0.170 54.664 54.840 -0.011 0.000 0.802 136 L CB 1.142 43.212 42.059 0.018 0.000 1.175 136 L HN 0.174 nan 8.230 nan 0.000 0.448 137 A N 1.458 124.339 122.820 0.101 0.000 2.386 137 A HA 0.194 4.514 4.320 0.000 0.000 0.248 137 A C -0.191 177.452 177.584 0.097 0.000 1.082 137 A CA -0.617 51.462 52.037 0.070 0.000 0.789 137 A CB 0.078 19.099 19.000 0.035 0.000 1.025 137 A HN 0.812 nan 8.150 nan 0.000 0.490 138 D N 1.216 121.662 120.400 0.077 0.000 2.414 138 D HA -0.129 4.511 4.640 0.000 0.000 0.242 138 D C 1.153 177.579 176.300 0.210 0.000 1.129 138 D CA -0.466 53.609 54.000 0.125 0.000 0.885 138 D CB 0.415 41.267 40.800 0.088 0.000 1.198 138 D HN 0.814 nan 8.370 nan 0.000 0.437 139 W N 1.791 123.083 121.300 -0.014 0.000 2.256 139 W HA -0.381 4.279 4.660 0.000 0.000 0.341 139 W C 1.872 178.364 176.519 -0.046 0.000 1.372 139 W CA 1.238 58.569 57.345 -0.024 0.000 1.342 139 W CB 0.008 29.469 29.460 0.001 0.000 1.107 139 W HN 0.429 nan 8.180 nan 0.000 0.474 140 Q N -0.183 119.637 119.800 0.033 0.000 2.152 140 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 140 Q C 2.063 177.978 176.000 -0.143 0.000 0.985 140 Q CA 2.012 57.740 55.803 -0.124 0.000 0.863 140 Q CB -0.908 27.823 28.738 -0.011 0.000 0.904 140 Q HN 0.515 nan 8.270 nan 0.000 0.422 141 R N -0.074 120.380 120.500 -0.077 0.000 2.092 141 R HA -0.077 4.263 4.340 0.000 0.000 0.231 141 R C 1.936 178.138 176.300 -0.163 0.000 1.119 141 R CA 1.514 57.559 56.100 -0.092 0.000 0.970 141 R CB 0.049 30.233 30.300 -0.193 0.000 0.864 141 R HN 0.203 nan 8.270 nan 0.000 0.440 142 T N 0.454 114.860 114.554 -0.248 0.000 2.788 142 T HA -0.084 4.266 4.350 0.000 0.000 0.268 142 T C 1.733 175.874 174.700 -0.930 0.000 1.044 142 T CA 1.206 63.070 62.100 -0.394 0.000 1.139 142 T CB -0.121 68.588 68.868 -0.265 0.000 0.867 142 T HN 0.347 nan 8.240 nan 0.000 0.454 143 R N 0.314 120.165 120.500 -1.081 0.000 2.081 143 R HA 0.067 4.407 4.340 0.000 0.000 0.235 143 R C 1.881 177.769 176.300 -0.687 0.000 1.131 143 R CA 1.211 56.526 56.100 -1.309 0.000 0.960 143 R CB -0.099 29.805 30.300 -0.660 0.000 0.856 143 R HN 0.518 nan 8.270 nan 0.000 0.436 144 G N -1.775 106.845 108.800 -0.299 0.000 2.200 144 G HA2 -0.143 3.817 3.960 0.000 0.000 0.145 144 G HA3 -0.143 3.817 3.960 0.000 0.000 0.145 144 G C 0.703 175.524 174.900 -0.132 0.000 1.021 144 G CA 0.080 45.094 45.100 -0.144 0.000 0.720 144 G HN 0.371 nan 8.290 nan 0.000 0.494 145 A N 1.083 123.884 122.820 -0.031 0.000 1.908 145 A HA -0.065 4.255 4.320 0.000 0.000 0.218 145 A C 2.137 179.730 177.584 0.015 0.000 1.181 145 A CA 2.431 54.462 52.037 -0.010 0.000 0.627 145 A CB -0.885 18.117 19.000 0.003 0.000 0.818 145 A HN 1.213 nan 8.150 nan 0.000 0.445 146 H N -0.769 118.276 119.070 -0.040 0.000 2.422 146 H HA -0.087 4.469 4.556 0.000 0.000 0.298 146 H C 1.964 177.303 175.328 0.018 0.000 1.098 146 H CA 1.572 57.608 56.048 -0.020 0.000 1.315 146 H CB -0.884 28.853 29.762 -0.042 0.000 1.382 146 H HN 0.519 nan 8.280 nan 0.000 0.523 147 I N 0.745 120.986 120.570 -0.549 0.000 2.480 147 I HA -0.045 4.125 4.170 0.000 0.000 0.251 147 I C 2.600 178.672 176.117 -0.075 0.000 1.124 147 I CA 0.922 62.060 61.300 -0.271 0.000 1.444 147 I CB -0.337 37.468 38.000 -0.325 0.000 1.098 147 I HN 0.288 nan 8.210 nan 0.000 0.428 148 A N 0.606 123.363 122.820 -0.105 0.000 1.858 148 A HA -0.234 4.086 4.320 0.000 0.000 0.216 148 A C 2.118 179.685 177.584 -0.030 0.000 1.190 148 A CA 1.770 53.761 52.037 -0.076 0.000 0.617 148 A CB -0.723 18.238 19.000 -0.065 0.000 0.827 148 A HN 0.520 nan 8.150 nan 0.000 0.443 149 E N -1.670 118.533 120.200 0.006 0.000 2.209 149 E HA -0.215 4.135 4.350 0.000 0.000 0.196 149 E C 1.749 178.407 176.600 0.096 0.000 0.993 149 E CA 1.259 57.682 56.400 0.038 0.000 0.819 149 E CB -0.259 29.472 29.700 0.051 0.000 0.745 149 E HN 0.762 nan 8.360 nan 0.000 0.477 150 Y N 1.732 122.002 120.300 -0.050 0.000 2.352 150 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 150 Y C 1.772 177.645 175.900 -0.045 0.000 1.136 150 Y CA 1.049 59.128 58.100 -0.035 0.000 1.227 150 Y CB 0.058 38.499 38.460 -0.032 0.000 0.991 150 Y HN -0.057 nan 8.280 nan 0.000 0.545 151 D N -0.408 119.942 120.400 -0.082 0.000 2.355 151 D HA -0.099 4.541 4.640 0.000 0.000 0.218 151 D C 1.140 177.359 176.300 -0.135 0.000 1.004 151 D CA 0.400 54.291 54.000 -0.183 0.000 0.880 151 D CB 0.308 41.001 40.800 -0.180 0.000 0.911 151 D HN 0.354 nan 8.370 nan 0.000 0.528 152 E N 0.234 120.386 120.200 -0.080 0.000 2.216 152 E HA -0.008 4.342 4.350 0.000 0.000 0.192 152 E C 0.913 177.475 176.600 -0.063 0.000 0.988 152 E CA 0.581 56.947 56.400 -0.057 0.000 0.834 152 E CB 0.084 29.771 29.700 -0.022 0.000 0.772 152 E HN 0.332 nan 8.360 nan 0.000 0.479 153 Q N 0.385 120.137 119.800 -0.080 0.000 2.294 153 Q HA 0.081 4.421 4.340 0.000 0.000 0.256 153 Q C 0.639 176.548 176.000 -0.152 0.000 0.907 153 Q CA -0.402 55.351 55.803 -0.084 0.000 0.954 153 Q CB 0.182 28.896 28.738 -0.041 0.000 1.102 153 Q HN 0.162 nan 8.270 nan 0.000 0.429 154 L N 1.206 122.345 121.223 -0.139 0.000 1.876 154 L HA -0.249 4.091 4.340 0.000 0.000 0.242 154 L C 1.442 178.247 176.870 -0.107 0.000 1.068 154 L CA 2.624 57.380 54.840 -0.141 0.000 0.971 154 L CB -0.221 41.773 42.059 -0.108 0.000 0.943 154 L HN 0.610 nan 8.230 nan 0.000 0.466 155 E N -2.185 117.970 120.200 -0.076 0.000 4.289 155 E HA -0.232 4.118 4.350 0.000 0.000 0.351 155 E C -0.420 176.149 176.600 -0.052 0.000 0.606 155 E CA 1.163 57.531 56.400 -0.055 0.000 1.464 155 E CB -0.834 28.836 29.700 -0.049 0.000 1.831 155 E HN 0.717 nan 8.360 nan 0.000 0.400 156 E N -0.182 119.978 120.200 -0.066 0.000 2.381 156 E HA 0.305 4.656 4.350 0.000 0.000 0.286 156 E C -2.844 173.717 176.600 -0.065 0.000 0.960 156 E CA -1.787 54.582 56.400 -0.052 0.000 0.793 156 E CB 1.990 31.665 29.700 -0.041 0.000 1.225 156 E HN -0.086 nan 8.360 nan 0.000 0.420 157 P HA -0.080 nan 4.420 nan 0.000 0.264 157 P C 0.205 177.498 177.300 -0.010 0.000 1.183 157 P CA -0.064 63.018 63.100 -0.031 0.000 0.763 157 P CB 0.529 32.234 31.700 0.008 0.000 0.807 158 L N 3.500 124.706 121.223 -0.027 0.000 2.313 158 L HA 0.100 4.440 4.340 0.000 0.000 0.214 158 L C -0.035 177.054 176.870 0.366 0.000 1.119 158 L CA 1.442 56.315 54.840 0.054 0.000 0.809 158 L CB -0.505 41.523 42.059 -0.053 0.000 0.933 158 L HN 0.238 nan 8.230 nan 0.000 0.449 159 Y N -0.494 119.814 120.300 0.013 0.000 2.356 159 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 159 Y C 1.511 177.426 175.900 0.026 0.000 0.958 159 Y CA -0.976 57.147 58.100 0.039 0.000 1.196 159 Y CB 1.123 39.633 38.460 0.083 0.000 1.137 159 Y HN -0.041 nan 8.280 nan 0.000 0.485 160 S N 3.062 118.842 115.700 0.133 0.000 2.378 160 S HA -0.094 4.376 4.470 0.000 0.000 0.221 160 S C 1.403 176.048 174.600 0.074 0.000 1.037 160 S CA 1.355 59.598 58.200 0.072 0.000 1.069 160 S CB -0.582 62.637 63.200 0.031 0.000 1.006 160 S HN 0.935 nan 8.310 nan 0.000 0.423 161 G N 0.526 109.360 108.800 0.057 0.000 2.661 161 G HA2 0.158 4.118 3.960 0.000 0.000 0.272 161 G HA3 0.158 4.118 3.960 0.000 0.000 0.272 161 G C -0.590 174.380 174.900 0.115 0.000 1.296 161 G CA -0.190 44.947 45.100 0.062 0.000 0.998 161 G HN 0.516 nan 8.290 nan 0.000 0.553 162 D N -0.501 119.967 120.400 0.114 0.000 2.461 162 D HA 0.328 4.968 4.640 0.000 0.000 0.240 162 D C -1.561 174.857 176.300 0.197 0.000 1.094 162 D CA -0.440 53.638 54.000 0.131 0.000 0.868 162 D CB 0.910 41.748 40.800 0.064 0.000 1.062 162 D HN 0.066 nan 8.370 nan 0.000 0.530 163 F N 5.088 125.096 119.950 0.097 0.000 2.686 163 F HA 0.175 4.702 4.527 0.000 0.000 0.365 163 F C -0.665 175.166 175.800 0.052 0.000 1.196 163 F CA -0.740 57.312 58.000 0.086 0.000 1.198 163 F CB -0.041 39.056 39.000 0.163 0.000 1.454 163 F HN 0.314 nan 8.300 nan 0.000 0.539 164 D N 2.403 122.621 120.400 -0.303 0.000 9.405 164 D HA -0.231 4.409 4.640 0.000 0.000 0.351 164 D C 0.225 176.410 176.300 -0.192 0.000 2.893 164 D CA 1.061 54.875 54.000 -0.310 0.000 2.102 164 D CB -0.759 39.740 40.800 -0.502 0.000 1.141 164 D HN 0.587 nan 8.370 nan 0.000 1.146 165 A N -0.394 122.316 122.820 -0.182 0.000 1.938 165 A HA 0.605 4.925 4.320 0.000 0.000 0.207 165 A C 2.139 179.604 177.584 -0.199 0.000 1.292 165 A CA 1.470 53.416 52.037 -0.151 0.000 0.700 165 A CB -0.589 18.345 19.000 -0.109 0.000 0.947 165 A HN 1.415 nan 8.150 nan 0.000 0.476 166 A N 0.015 122.722 122.820 -0.189 0.000 2.278 166 A HA 0.366 4.686 4.320 0.000 0.000 0.212 166 A C -0.119 177.342 177.584 -0.206 0.000 1.213 166 A CA 0.400 52.331 52.037 -0.177 0.000 0.840 166 A CB -0.518 18.405 19.000 -0.129 0.000 0.866 166 A HN 0.505 nan 8.150 nan 0.000 0.489 167 D N -1.926 118.309 120.400 -0.276 0.000 10.869 167 D HA -0.175 4.465 4.640 0.000 0.000 0.365 167 D C -0.615 175.597 176.300 -0.146 0.000 3.075 167 D CA 1.233 55.084 54.000 -0.248 0.000 2.532 167 D CB -0.406 40.228 40.800 -0.277 0.000 1.131 167 D HN 0.291 nan 8.370 nan 0.000 0.972 168 L N 0.629 121.843 121.223 -0.015 0.000 2.504 168 L HA 0.247 4.587 4.340 0.000 0.000 0.265 168 L C -1.902 175.069 176.870 0.168 0.000 0.975 168 L CA -1.506 53.357 54.840 0.037 0.000 0.864 168 L CB 2.451 44.492 42.059 -0.030 0.000 1.212 168 L HN 0.120 nan 8.230 nan 0.000 0.416 169 P HA -0.027 nan 4.420 nan 0.000 0.233 169 P C 0.803 178.256 177.300 0.255 0.000 1.167 169 P CA 0.601 63.797 63.100 0.160 0.000 0.770 169 P CB 0.491 32.210 31.700 0.032 0.000 0.837 170 E N -1.778 118.530 120.200 0.180 0.000 2.150 170 E HA -0.192 4.158 4.350 0.000 0.000 0.193 170 E C 1.854 178.601 176.600 0.246 0.000 0.985 170 E CA 0.953 57.451 56.400 0.163 0.000 0.814 170 E CB -0.878 28.871 29.700 0.082 0.000 0.752 170 E HN 0.490 nan 8.360 nan 0.000 0.466 171 H N -1.297 117.874 119.070 0.169 0.000 2.387 171 H HA -0.155 4.401 4.556 0.000 0.000 0.299 171 H C 1.882 177.418 175.328 0.347 0.000 1.090 171 H CA 1.039 57.202 56.048 0.191 0.000 1.332 171 H CB -0.034 29.820 29.762 0.154 0.000 1.386 171 H HN 0.241 nan 8.280 nan 0.000 0.516 172 F N 2.072 122.257 119.950 0.392 0.000 2.046 172 F HA -0.266 4.262 4.527 0.000 0.000 0.297 172 F C 2.010 177.948 175.800 0.230 0.000 1.123 172 F CA 2.018 60.248 58.000 0.383 0.000 1.199 172 F CB -0.588 38.526 39.000 0.190 0.000 0.972 172 F HN 0.201 nan 8.300 nan 0.000 0.474 173 D N 0.461 120.857 120.400 -0.006 0.000 2.116 173 D HA -0.219 4.421 4.640 0.000 0.000 0.193 173 D C 2.085 178.358 176.300 -0.044 0.000 0.998 173 D CA 1.943 55.862 54.000 -0.134 0.000 0.836 173 D CB -0.556 40.274 40.800 0.051 0.000 0.951 173 D HN 0.555 nan 8.370 nan 0.000 0.449 174 E N 0.242 120.500 120.200 0.097 0.000 2.085 174 E HA -0.184 4.166 4.350 0.000 0.000 0.194 174 E C 2.157 178.839 176.600 0.137 0.000 0.994 174 E CA 0.471 56.948 56.400 0.129 0.000 0.801 174 E CB -0.095 29.715 29.700 0.183 0.000 0.743 174 E HN 0.122 nan 8.360 nan 0.000 0.453 175 L N 1.480 122.817 121.223 0.190 0.000 2.044 175 L HA -0.130 4.210 4.340 0.000 0.000 0.205 175 L C 2.443 179.316 176.870 0.006 0.000 1.075 175 L CA 1.768 56.709 54.840 0.168 0.000 0.747 175 L CB -0.516 41.716 42.059 0.287 0.000 0.903 175 L HN -0.071 nan 8.230 nan 0.000 0.435 176 R N -0.327 120.081 120.500 -0.152 0.000 2.083 176 R HA -0.270 4.070 4.340 0.000 0.000 0.237 176 R C 2.227 178.504 176.300 -0.038 0.000 1.137 176 R CA 1.899 57.916 56.100 -0.139 0.000 0.951 176 R CB -0.492 29.629 30.300 -0.299 0.000 0.851 176 R HN 0.464 nan 8.270 nan 0.000 0.434 177 E N 0.056 120.239 120.200 -0.028 0.000 2.086 177 E HA -0.193 4.157 4.350 0.000 0.000 0.200 177 E C 1.668 178.289 176.600 0.035 0.000 1.012 177 E CA 2.666 59.077 56.400 0.018 0.000 0.812 177 E CB -0.406 29.312 29.700 0.031 0.000 0.743 177 E HN 0.480 nan 8.360 nan 0.000 0.453 178 T N 0.675 115.261 114.554 0.052 0.000 2.746 178 T HA -0.097 4.253 4.350 0.000 0.000 0.267 178 T C 1.867 176.599 174.700 0.053 0.000 1.039 178 T CA 1.427 63.573 62.100 0.076 0.000 1.142 178 T CB -0.234 68.712 68.868 0.130 0.000 0.866 178 T HN 0.133 nan 8.240 nan 0.000 0.444 179 L N 0.157 121.385 121.223 0.008 0.000 2.056 179 L HA 0.005 4.345 4.340 0.000 0.000 0.207 179 L C 2.136 178.998 176.870 -0.014 0.000 1.078 179 L CA 0.737 55.554 54.840 -0.038 0.000 0.749 179 L CB -0.612 41.390 42.059 -0.095 0.000 0.901 179 L HN 0.195 nan 8.230 nan 0.000 0.433 180 L N -0.364 120.861 121.223 0.004 0.000 2.549 180 L HA -0.073 4.267 4.340 0.000 0.000 0.229 180 L C 1.018 177.899 176.870 0.017 0.000 1.158 180 L CA 1.022 55.870 54.840 0.012 0.000 0.842 180 L CB -0.909 41.165 42.059 0.025 0.000 0.952 180 L HN 0.197 nan 8.230 nan 0.000 0.452 181 D N -0.391 120.024 120.400 0.025 0.000 2.348 181 D HA 0.028 4.669 4.640 0.000 0.000 0.253 181 D C 1.364 177.682 176.300 0.030 0.000 1.161 181 D CA 0.582 54.601 54.000 0.031 0.000 0.876 181 D CB 1.737 42.562 40.800 0.043 0.000 1.160 181 D HN 0.153 nan 8.370 nan 0.000 0.459 182 G N 4.600 113.415 108.800 0.025 0.000 2.505 182 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 182 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 182 G C 1.043 175.962 174.900 0.031 0.000 1.145 182 G CA 0.727 45.841 45.100 0.023 0.000 0.761 182 G HN 0.587 nan 8.290 nan 0.000 0.571 183 D N 0.194 120.616 120.400 0.037 0.000 2.062 183 D HA -0.117 4.523 4.640 0.000 0.000 0.249 183 D C 1.501 177.837 176.300 0.061 0.000 1.114 183 D CA 0.704 54.731 54.000 0.044 0.000 0.990 183 D CB -0.590 40.237 40.800 0.045 0.000 1.442 183 D HN 0.273 nan 8.370 nan 0.000 0.533 184 I N 1.539 122.161 120.570 0.086 0.000 2.749 184 I HA -0.309 3.861 4.170 0.000 0.000 0.127 184 I C -0.587 175.618 176.117 0.147 0.000 0.884 184 I CA 0.467 61.853 61.300 0.143 0.000 2.784 184 I CB 0.258 38.360 38.000 0.170 0.000 0.569 184 I HN 0.179 nan 8.210 nan 0.000 0.352 185 E N 8.272 128.566 120.200 0.156 0.000 2.029 185 E HA 0.257 4.607 4.350 0.000 0.000 0.276 185 E C -0.022 176.705 176.600 0.211 0.000 1.163 185 E CA -0.370 56.104 56.400 0.123 0.000 0.909 185 E CB 0.571 30.301 29.700 0.050 0.000 1.046 185 E HN 0.432 nan 8.360 nan 0.000 0.406 186 L N 0.000 121.311 121.223 0.147 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.920 54.840 0.133 0.000 0.813 186 L CB 0.000 42.090 42.059 0.052 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502