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 3eln_1_A DATA FIRST_RESID 4 DATA SEQUENCE TELLKPRTLA DLIRILHELF AGDEVNVEEV QAVLEAYESN PAEWALYAKF DATA SEQUENCE DQYRYTRNLV DQGNGKFNLM ILCWGEGHGS SIHDHTDSHC FLKLLQGNLK DATA SEQUENCE ETLFDWPDKK SNEMIKKSER TLRENQCAYI NDSIGLHRVE NVSHTEPAVS DATA SEQUENCE LHLYSPPFDT CHAFDQRTGH KNKVTMTFHS KFGIRTP 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.692 174.700 -0.013 0.000 1.109 4 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 4 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 5 E N 2.778 122.973 120.200 -0.009 0.000 2.392 5 E HA 0.306 4.657 4.350 0.002 0.000 0.264 5 E C -0.691 175.903 176.600 -0.011 0.000 1.024 5 E CA -0.668 55.726 56.400 -0.009 0.000 0.903 5 E CB 0.694 30.391 29.700 -0.004 0.000 0.963 5 E HN 0.649 nan 8.360 nan 0.000 0.432 6 L N 4.003 125.217 121.223 -0.015 0.000 2.278 6 L HA 0.305 4.647 4.340 0.002 0.000 0.287 6 L C 0.063 176.930 176.870 -0.004 0.000 1.072 6 L CA -0.404 54.427 54.840 -0.015 0.000 0.819 6 L CB 0.195 42.240 42.059 -0.025 0.000 1.176 6 L HN 0.464 nan 8.230 nan 0.000 0.435 7 L N 3.394 124.619 121.223 0.003 0.000 2.322 7 L HA 0.454 4.796 4.340 0.002 0.000 0.269 7 L C 0.242 177.125 176.870 0.022 0.000 1.012 7 L CA -0.891 53.956 54.840 0.012 0.000 0.815 7 L CB 2.153 44.221 42.059 0.015 0.000 1.295 7 L HN 0.520 nan 8.230 nan 0.000 0.438 8 K N 2.641 123.059 120.400 0.029 0.000 2.416 8 K HA 0.189 4.510 4.320 0.002 0.000 0.283 8 K C -2.335 174.305 176.600 0.066 0.000 1.037 8 K CA -1.272 55.043 56.287 0.047 0.000 0.995 8 K CB 0.726 33.254 32.500 0.046 0.000 0.938 8 K HN 0.147 nan 8.250 nan 0.000 0.475 9 P HA 0.099 nan 4.420 nan 0.000 0.271 9 P C -0.483 176.916 177.300 0.165 0.000 1.220 9 P CA -0.074 63.092 63.100 0.110 0.000 0.768 9 P CB 0.891 32.658 31.700 0.111 0.000 0.848 10 R N 0.952 121.527 120.500 0.125 0.000 2.161 10 R HA 0.090 4.431 4.340 0.002 0.000 0.213 10 R C 0.906 177.321 176.300 0.191 0.000 1.055 10 R CA 1.031 57.209 56.100 0.130 0.000 0.996 10 R CB -0.056 30.292 30.300 0.081 0.000 0.901 10 R HN 0.619 nan 8.270 nan 0.000 0.456 11 T N -3.912 110.753 114.554 0.185 0.000 2.792 11 T HA 0.166 4.517 4.350 0.002 0.000 0.303 11 T C 0.396 175.066 174.700 -0.051 0.000 1.310 11 T CA -0.920 61.295 62.100 0.191 0.000 1.007 11 T CB 1.087 70.021 68.868 0.110 0.000 1.335 11 T HN -0.081 nan 8.240 nan 0.000 0.504 12 L N 1.634 122.768 121.223 -0.149 0.000 2.042 12 L HA 0.187 4.528 4.340 0.002 0.000 0.210 12 L C 2.796 179.576 176.870 -0.149 0.000 1.076 12 L CA 2.745 57.357 54.840 -0.379 0.000 0.749 12 L CB -1.388 40.622 42.059 -0.082 0.000 0.893 12 L HN 0.953 nan 8.230 nan 0.000 0.432 13 A N -0.888 121.917 122.820 -0.025 0.000 1.902 13 A HA -0.227 4.094 4.320 0.002 0.000 0.217 13 A C 2.027 179.605 177.584 -0.009 0.000 1.181 13 A CA 1.875 53.915 52.037 0.005 0.000 0.623 13 A CB -0.827 18.192 19.000 0.030 0.000 0.818 13 A HN 0.544 nan 8.150 nan 0.000 0.443 14 D N -0.390 120.003 120.400 -0.012 0.000 2.104 14 D HA -0.151 4.491 4.640 0.002 0.000 0.194 14 D C 1.893 178.186 176.300 -0.013 0.000 0.994 14 D CA 1.520 55.521 54.000 0.001 0.000 0.830 14 D CB -0.469 40.345 40.800 0.024 0.000 0.959 14 D HN 0.359 nan 8.370 nan 0.000 0.452 15 L N 1.077 122.256 121.223 -0.074 0.000 2.012 15 L HA -0.150 4.192 4.340 0.002 0.000 0.210 15 L C 2.213 179.067 176.870 -0.027 0.000 1.073 15 L CA 1.407 56.193 54.840 -0.090 0.000 0.748 15 L CB -0.582 41.323 42.059 -0.257 0.000 0.891 15 L HN 0.003 nan 8.230 nan 0.000 0.431 16 I N -0.751 119.816 120.570 -0.005 0.000 2.163 16 I HA -0.293 3.879 4.170 0.002 0.000 0.243 16 I C 2.743 178.989 176.117 0.215 0.000 1.085 16 I CA 1.287 62.662 61.300 0.125 0.000 1.347 16 I CB -0.533 37.534 38.000 0.113 0.000 1.044 16 I HN 0.343 nan 8.210 nan 0.000 0.408 17 R N 1.528 122.084 120.500 0.093 0.000 2.083 17 R HA -0.172 4.169 4.340 0.002 0.000 0.237 17 R C 2.189 178.566 176.300 0.129 0.000 1.137 17 R CA 1.866 58.011 56.100 0.076 0.000 0.951 17 R CB -0.594 29.718 30.300 0.020 0.000 0.851 17 R HN 0.356 nan 8.270 nan 0.000 0.434 18 I N 0.991 121.614 120.570 0.088 0.000 2.226 18 I HA -0.302 3.869 4.170 0.002 0.000 0.245 18 I C 2.353 178.533 176.117 0.105 0.000 1.100 18 I CA 0.987 62.330 61.300 0.071 0.000 1.374 18 I CB -0.206 37.810 38.000 0.027 0.000 1.057 18 I HN 0.142 nan 8.210 nan 0.000 0.413 19 L N -0.353 120.945 121.223 0.125 0.000 2.046 19 L HA -0.258 4.084 4.340 0.002 0.000 0.208 19 L C 2.653 179.747 176.870 0.373 0.000 1.077 19 L CA 1.369 56.299 54.840 0.150 0.000 0.747 19 L CB -0.979 41.022 42.059 -0.096 0.000 0.896 19 L HN 0.358 nan 8.230 nan 0.000 0.432 20 H N 0.058 119.315 119.070 0.312 0.000 2.387 20 H HA -0.162 4.396 4.556 0.002 0.000 0.299 20 H C 2.126 177.588 175.328 0.224 0.000 1.099 20 H CA 1.638 57.871 56.048 0.308 0.000 1.315 20 H CB 0.194 30.056 29.762 0.168 0.000 1.380 20 H HN 0.517 nan 8.280 nan 0.000 0.513 21 E N 0.602 120.954 120.200 0.253 0.000 2.047 21 E HA -0.106 4.245 4.350 0.002 0.000 0.191 21 E C 2.349 178.999 176.600 0.084 0.000 0.987 21 E CA 0.535 57.017 56.400 0.136 0.000 0.799 21 E CB 0.009 29.758 29.700 0.082 0.000 0.752 21 E HN 0.366 nan 8.360 nan 0.000 0.449 22 L N -0.286 120.971 121.223 0.056 0.000 2.275 22 L HA -0.079 4.262 4.340 0.002 0.000 0.215 22 L C 1.308 178.010 176.870 -0.280 0.000 1.119 22 L CA 0.705 55.465 54.840 -0.133 0.000 0.790 22 L CB 0.004 41.922 42.059 -0.234 0.000 0.919 22 L HN 0.094 nan 8.230 nan 0.000 0.443 23 F N -1.141 118.839 119.950 0.050 0.000 2.639 23 F HA 0.259 4.787 4.527 0.002 0.000 0.302 23 F C 1.995 177.850 175.800 0.092 0.000 1.097 23 F CA 0.073 58.133 58.000 0.100 0.000 1.294 23 F CB -0.183 38.962 39.000 0.243 0.000 1.027 23 F HN -0.087 nan 8.300 nan 0.000 0.550 24 A N 0.298 123.219 122.820 0.168 0.000 2.019 24 A HA 0.147 4.468 4.320 0.002 0.000 0.219 24 A C 1.851 179.494 177.584 0.098 0.000 1.164 24 A CA 1.435 53.549 52.037 0.128 0.000 0.644 24 A CB -0.953 18.105 19.000 0.096 0.000 0.805 24 A HN 0.357 nan 8.150 nan 0.000 0.449 25 G N -1.840 107.003 108.800 0.072 0.000 2.583 25 G HA2 0.409 4.371 3.960 0.002 0.000 0.280 25 G HA3 0.409 4.371 3.960 0.002 0.000 0.280 25 G C -0.255 174.694 174.900 0.082 0.000 1.376 25 G CA 0.136 45.270 45.100 0.056 0.000 1.043 25 G HN 0.067 nan 8.290 nan 0.000 0.538 26 D N -0.573 119.869 120.400 0.070 0.000 2.360 26 D HA 0.156 4.797 4.640 0.002 0.000 0.210 26 D C 0.605 176.969 176.300 0.107 0.000 1.047 26 D CA 0.496 54.553 54.000 0.095 0.000 0.854 26 D CB 0.732 41.578 40.800 0.077 0.000 0.936 26 D HN 0.245 nan 8.370 nan 0.000 0.514 27 E N -0.084 120.156 120.200 0.066 0.000 2.334 27 E HA 0.534 4.885 4.350 0.002 0.000 0.256 27 E C -0.509 176.074 176.600 -0.028 0.000 0.958 27 E CA -0.961 55.474 56.400 0.058 0.000 0.821 27 E CB 2.650 32.371 29.700 0.035 0.000 1.269 27 E HN -0.301 nan 8.360 nan 0.000 0.413 28 V N 1.931 121.806 119.914 -0.064 0.000 2.569 28 V HA 0.210 4.332 4.120 0.002 0.000 0.301 28 V C -0.301 175.658 176.094 -0.225 0.000 1.044 28 V CA -1.009 61.135 62.300 -0.261 0.000 0.874 28 V CB 1.715 33.342 31.823 -0.328 0.000 1.002 28 V HN 0.487 nan 8.190 nan 0.000 0.424 29 N N 3.872 122.416 118.700 -0.260 0.000 2.482 29 N HA 0.158 4.900 4.740 0.002 0.000 0.242 29 N C 0.884 176.282 175.510 -0.186 0.000 1.100 29 N CA 0.083 53.022 53.050 -0.185 0.000 0.946 29 N CB 1.709 40.099 38.487 -0.161 0.000 1.227 29 N HN 0.446 nan 8.380 nan 0.000 0.508 30 V N 3.734 123.551 119.914 -0.161 0.000 2.343 30 V HA -0.234 3.887 4.120 0.002 0.000 0.247 30 V C 1.650 177.696 176.094 -0.080 0.000 1.051 30 V CA 1.732 63.955 62.300 -0.128 0.000 1.036 30 V CB -0.290 31.279 31.823 -0.424 0.000 0.654 30 V HN 0.573 nan 8.190 nan 0.000 0.451 31 E N 0.016 120.147 120.200 -0.115 0.000 2.106 31 E HA -0.180 4.171 4.350 0.002 0.000 0.192 31 E C 2.191 178.750 176.600 -0.068 0.000 0.984 31 E CA 1.189 57.542 56.400 -0.078 0.000 0.806 31 E CB -0.222 29.437 29.700 -0.070 0.000 0.750 31 E HN 0.663 nan 8.360 nan 0.000 0.458 32 E N 0.081 120.223 120.200 -0.097 0.000 2.072 32 E HA -0.123 4.228 4.350 0.002 0.000 0.191 32 E C 2.095 178.610 176.600 -0.142 0.000 0.985 32 E CA 1.119 57.454 56.400 -0.108 0.000 0.801 32 E CB 0.023 29.648 29.700 -0.124 0.000 0.750 32 E HN 0.074 nan 8.360 nan 0.000 0.452 33 V N 1.382 121.168 119.914 -0.213 0.000 2.343 33 V HA -0.295 3.827 4.120 0.002 0.000 0.247 33 V C 2.507 178.422 176.094 -0.299 0.000 1.051 33 V CA 2.026 64.112 62.300 -0.356 0.000 1.036 33 V CB -0.513 30.919 31.823 -0.652 0.000 0.654 33 V HN 0.286 nan 8.190 nan 0.000 0.451 34 Q N -0.125 119.614 119.800 -0.102 0.000 2.084 34 Q HA -0.214 4.128 4.340 0.002 0.000 0.202 34 Q C 2.236 178.236 176.000 0.001 0.000 0.978 34 Q CA 1.994 57.830 55.803 0.055 0.000 0.844 34 Q CB -0.281 28.554 28.738 0.162 0.000 0.898 34 Q HN 0.640 nan 8.270 nan 0.000 0.426 35 A N -0.262 122.543 122.820 -0.025 0.000 1.930 35 A HA -0.116 4.206 4.320 0.002 0.000 0.217 35 A C 2.178 179.753 177.584 -0.016 0.000 1.175 35 A CA 1.418 53.446 52.037 -0.017 0.000 0.627 35 A CB -0.608 18.377 19.000 -0.025 0.000 0.815 35 A HN 0.310 nan 8.150 nan 0.000 0.443 36 V N -0.025 119.863 119.914 -0.043 0.000 2.358 36 V HA -0.219 3.903 4.120 0.002 0.000 0.246 36 V C 2.548 178.643 176.094 0.001 0.000 1.047 36 V CA 1.793 64.077 62.300 -0.027 0.000 1.035 36 V CB -0.661 31.127 31.823 -0.058 0.000 0.658 36 V HN 0.561 nan 8.190 nan 0.000 0.452 37 L N -0.300 120.903 121.223 -0.034 0.000 2.017 37 L HA -0.222 4.120 4.340 0.002 0.000 0.208 37 L C 2.571 179.481 176.870 0.067 0.000 1.073 37 L CA 2.003 56.847 54.840 0.006 0.000 0.745 37 L CB -0.501 41.530 42.059 -0.046 0.000 0.894 37 L HN 0.369 nan 8.230 nan 0.000 0.432 38 E N 0.029 120.253 120.200 0.041 0.000 2.110 38 E HA -0.236 4.116 4.350 0.002 0.000 0.193 38 E C 2.145 178.769 176.600 0.040 0.000 0.988 38 E CA 1.190 57.613 56.400 0.038 0.000 0.804 38 E CB -0.019 29.697 29.700 0.027 0.000 0.745 38 E HN 0.465 nan 8.360 nan 0.000 0.458 39 A N 0.110 122.960 122.820 0.050 0.000 2.066 39 A HA -0.127 4.195 4.320 0.002 0.000 0.218 39 A C 0.703 178.339 177.584 0.086 0.000 1.157 39 A CA 0.328 52.396 52.037 0.051 0.000 0.670 39 A CB -0.455 18.573 19.000 0.046 0.000 0.804 39 A HN 0.461 nan 8.150 nan 0.000 0.453 40 Y N 1.859 122.170 120.300 0.018 0.000 2.537 40 Y HA 0.294 4.846 4.550 0.003 0.000 0.339 40 Y C 0.355 176.289 175.900 0.057 0.000 1.066 40 Y CA -0.918 57.205 58.100 0.039 0.000 1.357 40 Y CB 0.023 38.507 38.460 0.040 0.000 1.175 40 Y HN 0.372 nan 8.280 nan 0.000 0.525 41 E N 5.257 125.162 120.200 -0.490 0.000 2.105 41 E HA 0.127 4.478 4.350 0.002 0.000 0.285 41 E C -0.398 175.752 176.600 -0.751 0.000 1.055 41 E CA -0.340 55.797 56.400 -0.437 0.000 0.843 41 E CB 0.571 30.163 29.700 -0.181 0.000 1.067 41 E HN 0.731 nan 8.360 nan 0.000 0.398 42 S N 4.341 119.724 115.700 -0.527 0.000 2.575 42 S HA -0.093 4.378 4.470 0.002 0.000 0.295 42 S C -0.103 174.516 174.600 0.031 0.000 1.267 42 S CA -0.105 57.986 58.200 -0.181 0.000 1.074 42 S CB 0.113 63.414 63.200 0.169 0.000 0.829 42 S HN 0.574 nan 8.310 nan 0.000 0.497 43 N N 5.641 124.464 118.700 0.206 0.000 2.573 43 N HA 0.424 5.165 4.740 0.002 0.000 0.262 43 N C -2.153 173.222 175.510 -0.225 0.000 1.029 43 N CA -2.273 50.812 53.050 0.060 0.000 0.882 43 N CB 1.710 40.252 38.487 0.090 0.000 1.204 43 N HN 0.213 nan 8.380 nan 0.000 0.519 44 P HA -0.140 nan 4.420 nan 0.000 0.217 44 P C 0.898 177.626 177.300 -0.954 0.000 1.151 44 P CA 1.347 63.704 63.100 -1.239 0.000 0.849 44 P CB 0.271 31.574 31.700 -0.661 0.000 0.787 45 A N -0.157 122.399 122.820 -0.441 0.000 1.972 45 A HA -0.223 4.098 4.320 0.002 0.000 0.219 45 A C 2.071 179.545 177.584 -0.184 0.000 1.169 45 A CA 1.565 53.448 52.037 -0.257 0.000 0.635 45 A CB -1.083 17.838 19.000 -0.131 0.000 0.810 45 A HN 0.229 nan 8.150 nan 0.000 0.446 46 E N -0.969 119.147 120.200 -0.140 0.000 2.274 46 E HA -0.101 4.250 4.350 0.002 0.000 0.194 46 E C 1.410 178.143 176.600 0.222 0.000 0.996 46 E CA 1.017 57.459 56.400 0.070 0.000 0.840 46 E CB -0.112 29.713 29.700 0.209 0.000 0.772 46 E HN 1.055 nan 8.360 nan 0.000 0.491 47 W N -1.820 119.603 121.300 0.204 0.000 2.714 47 W HA 0.574 5.236 4.660 0.002 0.000 0.353 47 W C 1.268 177.898 176.519 0.186 0.000 0.999 47 W CA 0.196 57.720 57.345 0.297 0.000 1.629 47 W CB -0.184 29.481 29.460 0.340 0.000 1.106 47 W HN -0.086 nan 8.180 nan 0.000 0.545 48 A N 2.440 125.286 122.820 0.043 0.000 1.917 48 A HA -0.269 4.053 4.320 0.002 0.000 0.219 48 A C 2.047 179.674 177.584 0.070 0.000 1.182 48 A CA 2.200 54.264 52.037 0.045 0.000 0.633 48 A CB -0.837 18.104 19.000 -0.098 0.000 0.819 48 A HN 0.271 nan 8.150 nan 0.000 0.448 49 L N -1.527 119.628 121.223 -0.114 0.000 2.129 49 L HA -0.188 4.154 4.340 0.002 0.000 0.212 49 L C 1.958 178.682 176.870 -0.243 0.000 1.087 49 L CA 1.975 56.644 54.840 -0.286 0.000 0.757 49 L CB -0.630 41.073 42.059 -0.592 0.000 0.896 49 L HN 0.509 nan 8.230 nan 0.000 0.434 50 Y N -0.983 119.436 120.300 0.199 0.000 2.478 50 Y HA 0.432 4.983 4.550 0.002 0.000 0.261 50 Y C 1.645 177.639 175.900 0.156 0.000 1.127 50 Y CA 0.011 58.206 58.100 0.157 0.000 1.288 50 Y CB -0.629 37.920 38.460 0.148 0.000 1.084 50 Y HN 0.169 nan 8.280 nan 0.000 0.530 51 A N 1.414 124.450 122.820 0.360 0.000 3.091 51 A HA 0.249 4.570 4.320 0.002 0.000 0.264 51 A C 0.026 177.772 177.584 0.271 0.000 1.673 51 A CA -0.438 51.793 52.037 0.322 0.000 1.362 51 A CB -0.887 18.481 19.000 0.614 0.000 1.137 51 A HN 0.191 nan 8.150 nan 0.000 0.617 52 K N 1.285 121.773 120.400 0.146 0.000 2.281 52 K HA 0.484 4.806 4.320 0.002 0.000 0.272 52 K C -1.230 175.385 176.600 0.024 0.000 1.048 52 K CA -0.056 56.354 56.287 0.204 0.000 0.898 52 K CB 1.085 33.757 32.500 0.286 0.000 1.128 52 K HN 0.506 nan 8.250 nan 0.000 0.460 53 F N 1.062 121.036 119.950 0.039 0.000 2.378 53 F HA 0.197 4.726 4.527 0.003 0.000 0.325 53 F C 0.664 176.423 175.800 -0.069 0.000 1.097 53 F CA -0.366 57.617 58.000 -0.029 0.000 1.079 53 F CB 1.267 40.284 39.000 0.028 0.000 1.240 53 F HN 0.492 nan 8.300 nan 0.000 0.519 54 D N 0.127 120.575 120.400 0.081 0.000 2.457 54 D HA 0.158 4.799 4.640 0.002 0.000 0.240 54 D C 0.391 176.752 176.300 0.101 0.000 1.041 54 D CA -0.448 53.582 54.000 0.050 0.000 0.861 54 D CB 1.726 42.490 40.800 -0.059 0.000 1.394 54 D HN 0.574 nan 8.370 nan 0.000 0.473 55 Q N 1.757 121.493 119.800 -0.107 0.000 2.224 55 Q HA -0.162 4.179 4.340 0.002 0.000 0.203 55 Q C 0.297 176.172 176.000 -0.208 0.000 0.970 55 Q CA 1.532 57.153 55.803 -0.303 0.000 0.865 55 Q CB 0.127 28.420 28.738 -0.742 0.000 0.922 55 Q HN 0.680 nan 8.270 nan 0.000 0.445 56 Y N -0.689 119.681 120.300 0.116 0.000 2.498 56 Y HA 0.244 4.795 4.550 0.002 0.000 0.259 56 Y C 0.368 176.040 175.900 -0.381 0.000 1.086 56 Y CA -0.066 58.029 58.100 -0.008 0.000 1.287 56 Y CB 0.710 39.152 38.460 -0.030 0.000 1.146 56 Y HN 0.052 nan 8.280 nan 0.000 0.523 57 R N -1.341 118.886 120.500 -0.454 0.000 2.733 57 R HA 0.353 4.695 4.340 0.002 0.000 0.272 57 R C -1.360 174.654 176.300 -0.478 0.000 1.029 57 R CA -1.167 54.485 56.100 -0.747 0.000 0.888 57 R CB 0.487 30.561 30.300 -0.377 0.000 1.251 57 R HN -0.000 nan 8.270 nan 0.000 0.464 58 Y N -0.173 119.889 120.300 -0.397 0.000 2.379 58 Y HA 0.489 5.040 4.550 0.002 0.000 0.337 58 Y C -0.158 175.455 175.900 -0.478 0.000 1.238 58 Y CA -0.180 57.682 58.100 -0.396 0.000 1.405 58 Y CB 0.864 38.841 38.460 -0.805 0.000 1.310 58 Y HN 0.763 nan 8.280 nan 0.000 0.569 59 T N 1.610 115.894 114.554 -0.449 0.000 2.912 59 T HA 0.672 5.023 4.350 0.002 0.000 0.288 59 T C -0.750 173.752 174.700 -0.329 0.000 1.030 59 T CA -1.297 60.509 62.100 -0.489 0.000 1.020 59 T CB 1.500 69.957 68.868 -0.684 0.000 1.056 59 T HN 0.812 nan 8.240 nan 0.000 0.480 60 R N 2.320 122.702 120.500 -0.196 0.000 2.393 60 R HA 0.478 4.819 4.340 0.002 0.000 0.315 60 R C -0.749 175.644 176.300 0.155 0.000 0.952 60 R CA -0.805 55.270 56.100 -0.042 0.000 0.842 60 R CB 1.054 31.306 30.300 -0.080 0.000 1.163 60 R HN 0.608 nan 8.270 nan 0.000 0.450 61 N N 3.656 122.412 118.700 0.093 0.000 2.531 61 N HA 0.137 4.878 4.740 0.002 0.000 0.268 61 N C -1.082 174.365 175.510 -0.105 0.000 1.023 61 N CA -0.708 52.373 53.050 0.052 0.000 0.896 61 N CB 2.229 40.768 38.487 0.088 0.000 1.233 61 N HN 0.248 nan 8.380 nan 0.000 0.512 62 L N 2.943 123.933 121.223 -0.389 0.000 2.410 62 L HA 0.136 4.478 4.340 0.002 0.000 0.273 62 L C 0.725 177.285 176.870 -0.516 0.000 1.152 62 L CA 0.410 54.863 54.840 -0.645 0.000 0.855 62 L CB 1.012 42.271 42.059 -1.332 0.000 1.129 62 L HN 0.316 nan 8.230 nan 0.000 0.463 63 V N 2.770 122.445 119.914 -0.399 0.000 2.908 63 V HA 0.278 4.400 4.120 0.002 0.000 0.240 63 V C -0.008 176.075 176.094 -0.017 0.000 1.117 63 V CA 0.667 62.719 62.300 -0.412 0.000 1.133 63 V CB 0.141 31.620 31.823 -0.573 0.000 0.857 63 V HN 0.912 nan 8.190 nan 0.000 0.478 64 D N -1.917 118.499 120.400 0.028 0.000 2.837 64 D HA 0.323 4.965 4.640 0.002 0.000 0.220 64 D C -0.066 176.270 176.300 0.059 0.000 1.236 64 D CA -0.360 53.741 54.000 0.169 0.000 0.838 64 D CB 1.841 42.755 40.800 0.190 0.000 1.647 64 D HN -0.035 nan 8.370 nan 0.000 0.486 65 Q N 1.684 121.511 119.800 0.046 0.000 2.280 65 Q HA 0.237 4.579 4.340 0.002 0.000 0.201 65 Q C 1.028 176.788 176.000 -0.400 0.000 0.890 65 Q CA 0.275 56.016 55.803 -0.104 0.000 0.947 65 Q CB 0.858 29.610 28.738 0.024 0.000 1.081 65 Q HN 0.793 nan 8.270 nan 0.000 0.502 66 G N 2.168 110.534 108.800 -0.723 0.000 2.233 66 G HA2 -0.391 3.570 3.960 0.002 0.000 0.270 66 G HA3 -0.391 3.570 3.960 0.002 0.000 0.270 66 G C 0.076 174.481 174.900 -0.824 0.000 1.011 66 G CA 0.644 44.749 45.100 -1.658 0.000 0.762 66 G HN 0.675 nan 8.290 nan 0.000 0.511 67 N N -2.350 116.176 118.700 -0.291 0.000 2.725 67 N HA -0.125 4.617 4.740 0.002 0.000 0.249 67 N C 1.676 177.112 175.510 -0.123 0.000 1.103 67 N CA 1.872 54.861 53.050 -0.101 0.000 0.707 67 N CB -1.002 37.495 38.487 0.016 0.000 1.043 67 N HN 2.082 nan 8.380 nan 0.000 0.553 68 G N -1.218 107.476 108.800 -0.176 0.000 2.195 68 G HA2 -0.357 3.604 3.960 0.002 0.000 0.246 68 G HA3 -0.357 3.604 3.960 0.002 0.000 0.246 68 G C 1.007 175.863 174.900 -0.074 0.000 0.984 68 G CA 0.659 45.704 45.100 -0.092 0.000 0.633 68 G HN 0.317 nan 8.290 nan 0.000 0.525 69 K N -0.480 119.828 120.400 -0.152 0.000 2.243 69 K HA 0.308 4.629 4.320 0.002 0.000 0.201 69 K C 0.779 177.416 176.600 0.063 0.000 1.051 69 K CA 1.346 57.640 56.287 0.011 0.000 0.970 69 K CB 0.017 32.590 32.500 0.122 0.000 0.755 69 K HN 0.904 nan 8.250 nan 0.000 0.465 70 F N -1.583 118.277 119.950 -0.151 0.000 2.693 70 F HA 0.519 5.048 4.527 0.003 0.000 0.309 70 F C -1.327 174.403 175.800 -0.116 0.000 1.129 70 F CA -1.638 56.242 58.000 -0.201 0.000 0.948 70 F CB 0.651 39.286 39.000 -0.608 0.000 1.315 70 F HN -0.351 nan 8.300 nan 0.000 0.447 71 N N 1.506 120.362 118.700 0.260 0.000 2.321 71 N HA 0.615 5.356 4.740 0.002 0.000 0.299 71 N C -1.920 173.746 175.510 0.260 0.000 1.048 71 N CA -0.464 52.705 53.050 0.197 0.000 0.836 71 N CB 2.173 40.776 38.487 0.194 0.000 1.269 71 N HN 0.825 nan 8.380 nan 0.000 0.486 72 L N 3.424 124.769 121.223 0.204 0.000 2.313 72 L HA 0.687 5.029 4.340 0.002 0.000 0.283 72 L C -0.692 176.164 176.870 -0.023 0.000 1.013 72 L CA -0.394 54.491 54.840 0.075 0.000 0.816 72 L CB 0.653 42.780 42.059 0.114 0.000 1.236 72 L HN 0.631 nan 8.230 nan 0.000 0.419 73 M N 3.850 123.434 119.600 -0.026 0.000 2.622 73 M HA 0.604 5.086 4.480 0.002 0.000 0.276 73 M C -1.694 174.590 176.300 -0.027 0.000 1.265 73 M CA -0.765 54.510 55.300 -0.042 0.000 0.850 73 M CB 2.237 34.890 32.600 0.088 0.000 1.720 73 M HN 0.346 nan 8.290 nan 0.000 0.465 74 I N 2.528 123.064 120.570 -0.058 0.000 2.378 74 I HA 0.431 4.602 4.170 0.002 0.000 0.291 74 I C -1.411 174.658 176.117 -0.079 0.000 0.992 74 I CA -0.888 60.384 61.300 -0.047 0.000 1.154 74 I CB 1.941 39.912 38.000 -0.047 0.000 1.315 74 I HN 0.522 nan 8.210 nan 0.000 0.448 75 L N 6.620 127.789 121.223 -0.090 0.000 2.307 75 L HA 0.445 4.787 4.340 0.002 0.000 0.284 75 L C -0.798 175.862 176.870 -0.349 0.000 1.023 75 L CA -0.172 54.498 54.840 -0.285 0.000 0.810 75 L CB 1.490 43.287 42.059 -0.436 0.000 1.231 75 L HN 0.576 nan 8.230 nan 0.000 0.423 76 C N 2.503 121.452 119.300 -0.585 0.000 2.301 76 C HA 0.533 4.995 4.460 0.002 0.000 0.323 76 C C -1.040 173.657 174.990 -0.489 0.000 1.265 76 C CA -1.025 57.547 59.018 -0.744 0.000 1.503 76 C CB -0.123 26.728 27.740 -1.482 0.000 2.195 76 C HN 0.720 nan 8.230 nan 0.000 0.477 77 W N 2.614 123.931 121.300 0.028 0.000 2.318 77 W HA 0.544 5.206 4.660 0.002 0.000 0.315 77 W C 0.677 177.375 176.519 0.298 0.000 1.033 77 W CA -0.289 57.199 57.345 0.239 0.000 1.275 77 W CB 0.654 30.184 29.460 0.116 0.000 1.250 77 W HN 0.963 nan 8.180 nan 0.000 0.421 78 G N 1.717 110.696 108.800 0.298 0.000 2.667 78 G HA2 0.199 4.161 3.960 0.002 0.000 0.250 78 G HA3 0.199 4.161 3.960 0.002 0.000 0.250 78 G C -0.373 174.321 174.900 -0.343 0.000 1.212 78 G CA -0.698 44.249 45.100 -0.255 0.000 0.874 78 G HN 0.451 nan 8.290 nan 0.000 0.561 79 E N -0.325 119.719 120.200 -0.260 0.000 2.558 79 E HA 0.351 4.702 4.350 0.002 0.000 0.255 79 E C 1.251 177.746 176.600 -0.175 0.000 0.968 79 E CA 1.437 57.739 56.400 -0.163 0.000 0.939 79 E CB 0.333 29.962 29.700 -0.119 0.000 0.921 79 E HN 1.062 nan 8.360 nan 0.000 0.477 80 G N 2.847 111.591 108.800 -0.094 0.000 2.184 80 G HA2 -0.342 3.620 3.960 0.002 0.000 0.264 80 G HA3 -0.342 3.620 3.960 0.002 0.000 0.264 80 G C -0.168 174.851 174.900 0.198 0.000 0.975 80 G CA 0.177 45.269 45.100 -0.014 0.000 0.642 80 G HN 0.739 nan 8.290 nan 0.000 0.536 81 H N 0.506 119.674 119.070 0.164 0.000 2.683 81 H HA 0.498 5.056 4.556 0.003 0.000 0.339 81 H C 0.823 176.363 175.328 0.353 0.000 1.081 81 H CA -0.004 56.209 56.048 0.275 0.000 1.432 81 H CB 1.296 31.275 29.762 0.361 0.000 1.462 81 H HN 0.497 nan 8.280 nan 0.000 0.557 82 G N 0.755 109.835 108.800 0.466 0.000 2.708 82 G HA2 0.361 4.322 3.960 0.002 0.000 0.289 82 G HA3 0.361 4.322 3.960 0.002 0.000 0.289 82 G C -0.878 174.281 174.900 0.431 0.000 1.416 82 G CA -0.698 44.644 45.100 0.403 0.000 0.829 82 G HN 0.620 nan 8.290 nan 0.000 0.480 83 S N -0.714 115.209 115.700 0.371 0.000 2.730 83 S HA 0.760 5.232 4.470 0.002 0.000 0.284 83 S C 0.569 175.331 174.600 0.272 0.000 1.153 83 S CA -0.306 58.120 58.200 0.375 0.000 0.995 83 S CB 1.406 64.830 63.200 0.372 0.000 1.058 83 S HN 0.684 nan 8.310 nan 0.000 0.552 84 S N 0.040 115.895 115.700 0.259 0.000 2.617 84 S HA 0.353 4.825 4.470 0.002 0.000 0.259 84 S C 0.256 175.031 174.600 0.292 0.000 1.301 84 S CA -0.602 57.723 58.200 0.208 0.000 0.984 84 S CB -0.170 63.118 63.200 0.146 0.000 0.954 84 S HN 0.598 nan 8.310 nan 0.000 0.572 85 I N 3.287 123.930 120.570 0.123 0.000 2.471 85 I HA 0.222 4.394 4.170 0.002 0.000 0.286 85 I C 0.556 176.794 176.117 0.201 0.000 1.079 85 I CA 0.176 61.478 61.300 0.003 0.000 1.398 85 I CB -0.026 37.776 38.000 -0.330 0.000 1.403 85 I HN 0.663 nan 8.210 nan 0.000 0.530 86 H N 3.808 122.942 119.070 0.105 0.000 3.008 86 H HA 0.485 5.042 4.556 0.002 0.000 0.354 86 H C -1.724 173.546 175.328 -0.097 0.000 1.252 86 H CA -1.077 55.044 56.048 0.121 0.000 1.117 86 H CB 1.455 31.247 29.762 0.049 0.000 1.857 86 H HN 0.532 nan 8.280 nan 0.000 0.547 87 D N -0.415 120.010 120.400 0.043 0.000 2.564 87 D HA 0.196 4.838 4.640 0.002 0.000 0.273 87 D C -0.220 175.792 176.300 -0.480 0.000 1.192 87 D CA -0.587 53.330 54.000 -0.138 0.000 1.080 87 D CB 0.824 41.750 40.800 0.210 0.000 1.160 87 D HN 0.767 nan 8.370 nan 0.000 0.607 88 H N -2.680 116.345 119.070 -0.075 0.000 2.865 88 H HA 0.296 4.854 4.556 0.002 0.000 0.247 88 H C -0.584 174.284 175.328 -0.767 0.000 1.181 88 H CA -0.175 55.621 56.048 -0.420 0.000 0.975 88 H CB 0.233 29.881 29.762 -0.191 0.000 1.899 88 H HN 0.354 nan 8.280 nan 0.000 0.651 89 T N 2.038 116.348 114.554 -0.407 0.000 3.970 89 T HA -0.218 4.134 4.350 0.002 0.000 0.361 89 T C -0.099 174.450 174.700 -0.251 0.000 0.758 89 T CA 0.966 62.836 62.100 -0.384 0.000 1.940 89 T CB -1.298 67.163 68.868 -0.678 0.000 1.821 89 T HN 0.758 nan 8.240 nan 0.000 0.818 90 D N -1.292 119.037 120.400 -0.118 0.000 3.012 90 D HA -0.141 4.500 4.640 0.002 0.000 0.222 90 D C 0.134 176.391 176.300 -0.072 0.000 1.167 90 D CA 1.596 55.553 54.000 -0.072 0.000 0.854 90 D CB -1.226 39.548 40.800 -0.042 0.000 1.107 90 D HN 0.666 nan 8.370 nan 0.000 0.421 91 S N -0.777 114.875 115.700 -0.079 0.000 2.578 91 S HA 0.347 4.818 4.470 0.002 0.000 0.301 91 S C -0.103 174.520 174.600 0.039 0.000 1.091 91 S CA -0.719 57.518 58.200 0.061 0.000 1.032 91 S CB 1.881 65.261 63.200 0.301 0.000 1.064 91 S HN 0.115 nan 8.310 nan 0.000 0.508 92 H N 0.351 119.583 119.070 0.270 0.000 2.815 92 H HA 0.213 4.770 4.556 0.002 0.000 0.350 92 H C -0.342 175.145 175.328 0.265 0.000 1.080 92 H CA 0.184 56.364 56.048 0.220 0.000 1.433 92 H CB 0.692 30.727 29.762 0.454 0.000 1.432 92 H HN 0.458 nan 8.280 nan 0.000 0.592 93 C N 6.477 125.781 119.300 0.007 0.000 2.432 93 C HA 0.454 4.916 4.460 0.002 0.000 0.334 93 C C -0.956 173.922 174.990 -0.187 0.000 1.155 93 C CA -0.737 58.400 59.018 0.197 0.000 1.335 93 C CB -1.342 26.579 27.740 0.302 0.000 1.964 93 C HN 0.638 nan 8.230 nan 0.000 0.444 94 F N 5.881 125.872 119.950 0.068 0.000 2.443 94 F HA 0.758 5.286 4.527 0.002 0.000 0.335 94 F C -0.184 175.517 175.800 -0.166 0.000 1.104 94 F CA -0.840 57.178 58.000 0.029 0.000 1.013 94 F CB 1.366 40.391 39.000 0.041 0.000 1.136 94 F HN 0.222 nan 8.300 nan 0.000 0.470 95 L N 3.751 124.965 121.223 -0.016 0.000 2.406 95 L HA 0.425 4.766 4.340 0.002 0.000 0.270 95 L C -0.478 176.309 176.870 -0.138 0.000 0.982 95 L CA -0.557 54.102 54.840 -0.302 0.000 0.843 95 L CB 1.608 43.492 42.059 -0.292 0.000 1.225 95 L HN 0.491 nan 8.230 nan 0.000 0.412 96 K N 3.638 123.959 120.400 -0.131 0.000 2.274 96 K HA 0.480 4.801 4.320 0.002 0.000 0.262 96 K C -1.011 175.560 176.600 -0.047 0.000 0.961 96 K CA -0.737 55.523 56.287 -0.044 0.000 0.833 96 K CB 1.358 33.858 32.500 0.001 0.000 1.102 96 K HN 0.429 nan 8.250 nan 0.000 0.436 97 L N 6.465 127.668 121.223 -0.034 0.000 2.410 97 L HA 0.099 4.440 4.340 0.002 0.000 0.273 97 L C 1.181 178.036 176.870 -0.024 0.000 1.144 97 L CA 0.489 55.312 54.840 -0.029 0.000 0.863 97 L CB 0.867 42.909 42.059 -0.029 0.000 1.140 97 L HN 0.823 nan 8.230 nan 0.000 0.463 98 L N 2.450 123.633 121.223 -0.066 0.000 2.470 98 L HA 0.196 4.538 4.340 0.002 0.000 0.219 98 L C 0.618 177.546 176.870 0.095 0.000 1.071 98 L CA 0.271 55.060 54.840 -0.086 0.000 0.850 98 L CB 0.273 41.997 42.059 -0.558 0.000 1.040 98 L HN 0.646 nan 8.230 nan 0.000 0.475 99 Q N -0.557 119.291 119.800 0.081 0.000 2.403 99 Q HA 0.455 4.797 4.340 0.002 0.000 0.267 99 Q C -0.437 175.634 176.000 0.118 0.000 0.991 99 Q CA 0.213 56.124 55.803 0.179 0.000 0.906 99 Q CB 2.151 31.090 28.738 0.334 0.000 1.422 99 Q HN 0.161 nan 8.270 nan 0.000 0.400 100 G N 2.744 111.601 108.800 0.094 0.000 2.584 100 G HA2 -0.209 3.752 3.960 0.002 0.000 0.229 100 G HA3 -0.209 3.752 3.960 0.002 0.000 0.229 100 G C -1.176 173.728 174.900 0.006 0.000 1.320 100 G CA -0.209 44.924 45.100 0.054 0.000 0.891 100 G HN 0.693 nan 8.290 nan 0.000 0.573 101 N N -0.702 117.980 118.700 -0.030 0.000 2.277 101 N HA 0.674 5.416 4.740 0.002 0.000 0.286 101 N C -0.993 174.431 175.510 -0.143 0.000 1.140 101 N CA -0.570 52.438 53.050 -0.070 0.000 0.799 101 N CB 2.162 40.620 38.487 -0.049 0.000 1.596 101 N HN 0.575 nan 8.380 nan 0.000 0.473 102 L N 0.760 121.869 121.223 -0.190 0.000 2.401 102 L HA 0.478 4.820 4.340 0.002 0.000 0.266 102 L C -0.064 176.678 176.870 -0.213 0.000 0.991 102 L CA -0.766 53.897 54.840 -0.296 0.000 0.818 102 L CB 2.633 44.414 42.059 -0.464 0.000 1.321 102 L HN 0.321 nan 8.230 nan 0.000 0.413 103 K N 2.562 122.837 120.400 -0.208 0.000 2.211 103 K HA 0.290 4.611 4.320 0.002 0.000 0.275 103 K C -0.737 175.762 176.600 -0.169 0.000 1.024 103 K CA -0.391 55.808 56.287 -0.146 0.000 0.887 103 K CB 1.180 33.618 32.500 -0.104 0.000 1.084 103 K HN 0.560 nan 8.250 nan 0.000 0.463 104 E N 3.226 123.346 120.200 -0.135 0.000 2.145 104 E HA 0.203 4.555 4.350 0.002 0.000 0.270 104 E C -1.318 175.229 176.600 -0.088 0.000 0.906 104 E CA -0.640 55.683 56.400 -0.128 0.000 0.761 104 E CB 1.467 31.119 29.700 -0.080 0.000 1.116 104 E HN 0.527 nan 8.360 nan 0.000 0.408 105 T N 5.141 119.652 114.554 -0.071 0.000 2.779 105 T HA 0.374 4.725 4.350 0.002 0.000 0.280 105 T C -0.064 174.568 174.700 -0.114 0.000 0.987 105 T CA -0.579 61.448 62.100 -0.121 0.000 0.966 105 T CB 0.547 69.362 68.868 -0.088 0.000 0.933 105 T HN 0.373 nan 8.240 nan 0.000 0.442 106 L N 3.604 124.680 121.223 -0.245 0.000 2.325 106 L HA 0.649 4.991 4.340 0.002 0.000 0.279 106 L C -0.863 175.733 176.870 -0.456 0.000 1.054 106 L CA -0.702 54.026 54.840 -0.188 0.000 0.804 106 L CB 0.810 42.790 42.059 -0.132 0.000 1.200 106 L HN 0.579 nan 8.230 nan 0.000 0.436 107 F N -0.284 119.578 119.950 -0.147 0.000 2.576 107 F HA 0.345 4.874 4.527 0.002 0.000 0.313 107 F C 0.151 175.810 175.800 -0.235 0.000 1.078 107 F CA -1.007 56.883 58.000 -0.184 0.000 0.921 107 F CB 1.710 40.568 39.000 -0.237 0.000 1.232 107 F HN 0.370 nan 8.300 nan 0.000 0.459 108 D N 0.584 120.991 120.400 0.011 0.000 2.344 108 D HA 0.040 4.681 4.640 0.002 0.000 0.244 108 D C -0.617 175.614 176.300 -0.115 0.000 1.134 108 D CA -0.068 53.921 54.000 -0.019 0.000 0.930 108 D CB 0.713 41.537 40.800 0.040 0.000 1.175 108 D HN 0.320 nan 8.370 nan 0.000 0.437 109 W N 1.883 123.118 121.300 -0.109 0.000 2.295 109 W HA 0.134 4.795 4.660 0.003 0.000 0.335 109 W C -1.358 175.111 176.519 -0.083 0.000 1.351 109 W CA -0.871 56.384 57.345 -0.150 0.000 1.273 109 W CB -0.376 29.023 29.460 -0.101 0.000 1.214 109 W HN 0.176 nan 8.180 nan 0.000 0.563 110 P HA 0.063 nan 4.420 nan 0.000 0.274 110 P C -0.336 177.058 177.300 0.157 0.000 1.246 110 P CA -0.168 63.007 63.100 0.125 0.000 0.795 110 P CB 0.846 32.632 31.700 0.143 0.000 1.006 111 D N 0.623 121.090 120.400 0.111 0.000 2.451 111 D HA 0.114 4.755 4.640 0.002 0.000 0.259 111 D C 1.093 177.454 176.300 0.102 0.000 1.201 111 D CA -0.282 53.773 54.000 0.092 0.000 1.028 111 D CB 0.658 41.497 40.800 0.064 0.000 1.095 111 D HN 0.128 nan 8.370 nan 0.000 0.539 112 K N -0.052 120.395 120.400 0.077 0.000 2.288 112 K HA -0.047 4.275 4.320 0.002 0.000 0.201 112 K C 0.605 177.262 176.600 0.094 0.000 1.048 112 K CA 0.634 56.966 56.287 0.076 0.000 0.956 112 K CB -0.034 32.492 32.500 0.043 0.000 0.746 112 K HN 0.196 nan 8.250 nan 0.000 0.461 113 K N 0.821 121.270 120.400 0.082 0.000 2.276 113 K HA 0.114 4.436 4.320 0.002 0.000 0.283 113 K C -0.481 176.171 176.600 0.087 0.000 1.044 113 K CA -0.071 56.263 56.287 0.079 0.000 0.944 113 K CB 1.037 33.568 32.500 0.051 0.000 1.012 113 K HN -0.108 nan 8.250 nan 0.000 0.472 114 S N 3.622 119.382 115.700 0.100 0.000 2.515 114 S HA 0.047 4.518 4.470 0.002 0.000 0.285 114 S C -0.729 173.861 174.600 -0.016 0.000 1.265 114 S CA 0.132 58.346 58.200 0.024 0.000 1.079 114 S CB -0.417 62.793 63.200 0.017 0.000 0.877 114 S HN 0.825 nan 8.310 nan 0.000 0.493 115 N N 1.902 120.576 118.700 -0.044 0.000 2.745 115 N HA 0.174 4.916 4.740 0.002 0.000 0.256 115 N C -1.975 173.517 175.510 -0.029 0.000 1.268 115 N CA -0.730 52.307 53.050 -0.022 0.000 0.887 115 N CB 1.214 39.706 38.487 0.009 0.000 1.575 115 N HN 0.661 nan 8.380 nan 0.000 0.496 116 E N 1.937 122.127 120.200 -0.015 0.000 2.465 116 E HA 0.024 4.376 4.350 0.002 0.000 0.260 116 E C -0.797 175.816 176.600 0.021 0.000 0.980 116 E CA 0.492 56.890 56.400 -0.003 0.000 0.927 116 E CB 0.462 30.168 29.700 0.010 0.000 0.934 116 E HN 0.329 nan 8.360 nan 0.000 0.459 117 M N 5.445 125.059 119.600 0.023 0.000 2.135 117 M HA 0.217 4.698 4.480 0.002 0.000 0.345 117 M C -0.581 175.852 176.300 0.222 0.000 1.340 117 M CA -0.465 54.883 55.300 0.079 0.000 1.162 117 M CB 0.485 33.048 32.600 -0.061 0.000 1.570 117 M HN 0.341 nan 8.290 nan 0.000 0.454 118 I N 4.932 125.613 120.570 0.186 0.000 2.365 118 I HA 0.191 4.363 4.170 0.002 0.000 0.291 118 I C 0.611 176.751 176.117 0.038 0.000 1.004 118 I CA -0.621 60.757 61.300 0.130 0.000 1.311 118 I CB 0.975 39.002 38.000 0.045 0.000 1.401 118 I HN 0.680 nan 8.210 nan 0.000 0.491 119 K N 5.947 126.251 120.400 -0.160 0.000 2.436 119 K HA 0.089 4.410 4.320 0.002 0.000 0.275 119 K C 0.274 176.678 176.600 -0.327 0.000 0.999 119 K CA -0.147 55.784 56.287 -0.594 0.000 0.980 119 K CB 1.304 33.427 32.500 -0.629 0.000 0.919 119 K HN 0.504 nan 8.250 nan 0.000 0.484 120 K N 0.502 120.688 120.400 -0.357 0.000 2.098 120 K HA -0.043 4.279 4.320 0.002 0.000 0.203 120 K C 0.283 176.780 176.600 -0.172 0.000 1.051 120 K CA 1.266 57.436 56.287 -0.195 0.000 0.957 120 K CB 0.190 32.598 32.500 -0.154 0.000 0.738 120 K HN 0.925 nan 8.250 nan 0.000 0.447 121 S N -0.281 115.289 115.700 -0.216 0.000 2.636 121 S HA 0.262 4.734 4.470 0.002 0.000 0.266 121 S C -1.801 172.695 174.600 -0.173 0.000 1.147 121 S CA -1.204 56.902 58.200 -0.156 0.000 0.815 121 S CB 1.830 64.968 63.200 -0.104 0.000 1.119 121 S HN 0.244 nan 8.310 nan 0.000 0.470 122 E N -0.157 119.972 120.200 -0.119 0.000 2.366 122 E HA 0.777 5.129 4.350 0.002 0.000 0.278 122 E C -1.111 175.445 176.600 -0.073 0.000 0.923 122 E CA -1.204 55.133 56.400 -0.104 0.000 0.761 122 E CB 2.028 31.666 29.700 -0.103 0.000 1.231 122 E HN 0.999 nan 8.360 nan 0.000 0.443 123 R N 0.191 120.651 120.500 -0.066 0.000 2.734 123 R HA 0.562 4.903 4.340 0.002 0.000 0.271 123 R C -1.349 174.915 176.300 -0.060 0.000 1.021 123 R CA -0.987 55.080 56.100 -0.054 0.000 0.893 123 R CB 1.730 32.004 30.300 -0.042 0.000 1.244 123 R HN 0.401 nan 8.270 nan 0.000 0.464 124 T N 2.521 117.044 114.554 -0.052 0.000 2.749 124 T HA 0.378 4.730 4.350 0.002 0.000 0.287 124 T C -0.129 174.539 174.700 -0.054 0.000 0.970 124 T CA -0.624 61.442 62.100 -0.058 0.000 0.980 124 T CB 0.528 69.369 68.868 -0.046 0.000 0.924 124 T HN 0.248 nan 8.240 nan 0.000 0.456 125 L N 4.499 125.680 121.223 -0.071 0.000 2.276 125 L HA 0.546 4.887 4.340 0.002 0.000 0.286 125 L C 0.799 177.634 176.870 -0.058 0.000 1.061 125 L CA -0.711 54.092 54.840 -0.062 0.000 0.807 125 L CB 0.837 42.848 42.059 -0.079 0.000 1.177 125 L HN 0.403 nan 8.230 nan 0.000 0.429 126 R N 1.695 122.174 120.500 -0.036 0.000 2.828 126 R HA 0.394 4.735 4.340 0.002 0.000 0.264 126 R C -0.610 175.681 176.300 -0.015 0.000 1.022 126 R CA -1.088 54.997 56.100 -0.024 0.000 1.021 126 R CB 1.371 31.661 30.300 -0.016 0.000 1.163 126 R HN 0.531 nan 8.270 nan 0.000 0.494 127 E N 1.879 122.077 120.200 -0.002 0.000 2.608 127 E HA -0.188 4.163 4.350 0.002 0.000 0.259 127 E C 0.011 176.613 176.600 0.003 0.000 0.951 127 E CA 0.547 56.953 56.400 0.010 0.000 0.945 127 E CB 0.102 29.820 29.700 0.030 0.000 0.916 127 E HN 0.513 nan 8.360 nan 0.000 0.477 128 N N 1.151 119.851 118.700 0.001 0.000 2.972 128 N HA -0.196 4.546 4.740 0.002 0.000 0.225 128 N C -0.649 174.861 175.510 0.000 0.000 0.883 128 N CA 1.117 54.163 53.050 -0.007 0.000 1.010 128 N CB -0.559 37.915 38.487 -0.022 0.000 1.052 128 N HN 0.560 nan 8.380 nan 0.000 0.598 129 Q N 0.187 119.986 119.800 -0.001 0.000 2.373 129 Q HA 0.345 4.687 4.340 0.002 0.000 0.255 129 Q C -0.005 176.002 176.000 0.011 0.000 0.980 129 Q CA 0.277 56.083 55.803 0.004 0.000 0.882 129 Q CB 1.680 30.417 28.738 -0.002 0.000 1.249 129 Q HN 0.369 nan 8.270 nan 0.000 0.438 130 C N 2.220 121.539 119.300 0.031 0.000 2.301 130 C HA 0.738 5.200 4.460 0.002 0.000 0.323 130 C C -0.010 175.030 174.990 0.084 0.000 1.265 130 C CA -0.355 58.697 59.018 0.058 0.000 1.503 130 C CB -0.490 27.301 27.740 0.086 0.000 2.195 130 C HN 0.843 nan 8.230 nan 0.000 0.477 131 A N 4.701 127.564 122.820 0.072 0.000 2.252 131 A HA 0.789 5.111 4.320 0.002 0.000 0.305 131 A C -1.417 176.249 177.584 0.136 0.000 1.097 131 A CA -0.339 51.748 52.037 0.085 0.000 0.849 131 A CB 0.713 19.737 19.000 0.040 0.000 1.142 131 A HN 1.101 nan 8.150 nan 0.000 0.499 132 Y N -0.242 120.021 120.300 -0.062 0.000 2.457 132 Y HA 0.692 5.243 4.550 0.002 0.000 0.343 132 Y C -1.143 174.644 175.900 -0.188 0.000 0.994 132 Y CA -0.916 57.065 58.100 -0.198 0.000 1.031 132 Y CB 1.477 39.802 38.460 -0.225 0.000 1.246 132 Y HN 0.753 nan 8.280 nan 0.000 0.449 133 I N 5.604 125.567 120.570 -1.011 0.000 2.894 133 I HA 0.483 4.654 4.170 0.002 0.000 0.302 133 I C -1.849 173.610 176.117 -1.096 0.000 1.188 133 I CA -0.672 60.082 61.300 -0.910 0.000 1.014 133 I CB 2.011 39.578 38.000 -0.720 0.000 1.242 133 I HN 0.802 nan 8.210 nan 0.000 0.430 134 N N 3.324 121.637 118.700 -0.645 0.000 2.494 134 N HA 0.223 4.965 4.740 0.002 0.000 0.270 134 N C -0.522 174.934 175.510 -0.090 0.000 1.285 134 N CA -0.409 52.434 53.050 -0.345 0.000 0.812 134 N CB 2.078 40.431 38.487 -0.223 0.000 1.557 134 N HN 0.554 nan 8.380 nan 0.000 0.487 135 D N 0.348 120.775 120.400 0.045 0.000 2.263 135 D HA -0.044 4.597 4.640 0.002 0.000 0.208 135 D C 1.231 177.692 176.300 0.268 0.000 0.971 135 D CA 1.284 55.448 54.000 0.273 0.000 0.867 135 D CB 0.159 41.132 40.800 0.288 0.000 0.929 135 D HN 0.387 nan 8.370 nan 0.000 0.492 136 S N -0.129 115.626 115.700 0.092 0.000 2.428 136 S HA 0.034 4.506 4.470 0.002 0.000 0.230 136 S C 2.072 176.726 174.600 0.090 0.000 1.014 136 S CA 0.184 58.422 58.200 0.065 0.000 0.957 136 S CB 0.212 63.430 63.200 0.029 0.000 0.784 136 S HN 0.288 nan 8.310 nan 0.000 0.499 137 I N 0.628 121.236 120.570 0.062 0.000 2.333 137 I HA 0.150 4.322 4.170 0.002 0.000 0.246 137 I C 1.441 177.581 176.117 0.039 0.000 1.106 137 I CA 0.701 62.018 61.300 0.029 0.000 1.411 137 I CB -0.132 37.845 38.000 -0.038 0.000 1.082 137 I HN 0.437 nan 8.210 nan 0.000 0.420 138 G N -0.013 108.821 108.800 0.057 0.000 2.339 138 G HA2 0.163 4.125 3.960 0.002 0.000 0.275 138 G HA3 0.163 4.125 3.960 0.002 0.000 0.275 138 G C -1.359 173.389 174.900 -0.253 0.000 1.323 138 G CA -0.922 44.150 45.100 -0.047 0.000 0.927 138 G HN -0.039 nan 8.290 nan 0.000 0.486 139 L N 0.897 121.855 121.223 -0.442 0.000 2.358 139 L HA 0.823 5.165 4.340 0.002 0.000 0.268 139 L C 0.566 177.354 176.870 -0.137 0.000 1.032 139 L CA -1.038 53.510 54.840 -0.487 0.000 0.805 139 L CB 1.925 43.489 42.059 -0.826 0.000 1.253 139 L HN 1.000 nan 8.230 nan 0.000 0.452 140 H N -0.405 118.524 119.070 -0.235 0.000 3.008 140 H HA 0.614 5.171 4.556 0.003 0.000 0.354 140 H C -1.511 173.717 175.328 -0.166 0.000 1.252 140 H CA -1.264 54.729 56.048 -0.091 0.000 1.117 140 H CB 2.158 31.883 29.762 -0.062 0.000 1.857 140 H HN 0.479 nan 8.280 nan 0.000 0.547 141 R N 2.064 122.611 120.500 0.079 0.000 2.637 141 R HA 0.563 4.905 4.340 0.002 0.000 0.291 141 R C -1.839 174.360 176.300 -0.167 0.000 0.963 141 R CA -0.819 55.291 56.100 0.016 0.000 0.901 141 R CB 2.242 32.642 30.300 0.167 0.000 1.160 141 R HN 0.468 nan 8.270 nan 0.000 0.457 142 V N 3.476 123.304 119.914 -0.144 0.000 2.588 142 V HA 0.447 4.568 4.120 0.002 0.000 0.304 142 V C -0.828 175.097 176.094 -0.281 0.000 1.042 142 V CA -0.695 61.429 62.300 -0.294 0.000 0.877 142 V CB 1.899 33.504 31.823 -0.363 0.000 0.996 142 V HN 0.852 nan 8.190 nan 0.000 0.425 143 E N 2.573 122.565 120.200 -0.348 0.000 2.308 143 E HA 0.319 4.671 4.350 0.002 0.000 0.275 143 E C -1.186 175.239 176.600 -0.291 0.000 0.890 143 E CA -0.863 55.407 56.400 -0.216 0.000 0.754 143 E CB 2.254 31.914 29.700 -0.067 0.000 1.207 143 E HN 0.580 nan 8.360 nan 0.000 0.426 144 N N 2.300 120.891 118.700 -0.182 0.000 2.521 144 N HA 0.048 4.790 4.740 0.002 0.000 0.236 144 N C 0.387 175.863 175.510 -0.057 0.000 1.067 144 N CA -0.266 52.709 53.050 -0.126 0.000 0.939 144 N CB 1.079 39.563 38.487 -0.004 0.000 1.201 144 N HN 0.412 nan 8.380 nan 0.000 0.511 145 V N 1.073 120.944 119.914 -0.073 0.000 3.573 145 V HA 0.170 4.292 4.120 0.002 0.000 0.270 145 V C 0.989 177.041 176.094 -0.070 0.000 1.221 145 V CA -0.200 62.064 62.300 -0.061 0.000 1.163 145 V CB -0.781 31.024 31.823 -0.030 0.000 0.847 145 V HN 0.488 nan 8.190 nan 0.000 0.468 146 S N 0.129 115.800 115.700 -0.050 0.000 2.572 146 S HA 0.145 4.617 4.470 0.002 0.000 0.279 146 S C 0.981 175.534 174.600 -0.078 0.000 1.341 146 S CA -0.106 58.089 58.200 -0.008 0.000 1.043 146 S CB 0.107 63.311 63.200 0.007 0.000 0.887 146 S HN 0.683 nan 8.310 nan 0.000 0.516 147 H N 2.230 121.301 119.070 0.001 0.000 2.563 147 H HA 0.089 4.647 4.556 0.003 0.000 0.264 147 H C 1.561 176.883 175.328 -0.010 0.000 0.957 147 H CA 1.325 57.373 56.048 -0.001 0.000 1.173 147 H CB 0.465 30.229 29.762 0.003 0.000 1.420 147 H HN 0.811 nan 8.280 nan 0.000 0.551 148 T N -2.716 111.892 114.554 0.089 0.000 3.009 148 T HA 0.124 4.475 4.350 0.002 0.000 0.267 148 T C 0.358 175.067 174.700 0.014 0.000 0.942 148 T CA -0.275 61.851 62.100 0.045 0.000 0.883 148 T CB 0.979 69.874 68.868 0.046 0.000 1.192 148 T HN -0.062 nan 8.240 nan 0.000 0.524 149 E N 2.581 122.791 120.200 0.015 0.000 2.216 149 E HA 0.457 4.809 4.350 0.002 0.000 0.260 149 E C -3.037 173.581 176.600 0.031 0.000 0.880 149 E CA -2.370 54.041 56.400 0.019 0.000 0.765 149 E CB 2.307 32.027 29.700 0.033 0.000 1.174 149 E HN 0.192 nan 8.360 nan 0.000 0.417 150 P HA 0.162 nan 4.420 nan 0.000 0.272 150 P C -1.004 176.435 177.300 0.232 0.000 1.223 150 P CA -0.092 63.084 63.100 0.128 0.000 0.784 150 P CB 0.757 32.436 31.700 -0.035 0.000 0.923 151 A N 1.685 124.713 122.820 0.347 0.000 2.355 151 A HA 0.700 5.022 4.320 0.002 0.000 0.324 151 A C -1.152 176.696 177.584 0.440 0.000 1.117 151 A CA -0.590 51.618 52.037 0.286 0.000 0.785 151 A CB 1.119 20.166 19.000 0.079 0.000 1.254 151 A HN 0.317 nan 8.150 nan 0.000 0.453 152 V N 1.675 121.750 119.914 0.268 0.000 2.638 152 V HA 0.688 4.810 4.120 0.002 0.000 0.306 152 V C -0.106 176.020 176.094 0.054 0.000 1.052 152 V CA -0.293 62.084 62.300 0.129 0.000 0.885 152 V CB 1.746 33.496 31.823 -0.122 0.000 0.999 152 V HN 1.201 nan 8.190 nan 0.000 0.424 153 S N 4.331 120.133 115.700 0.169 0.000 2.599 153 S HA 0.872 5.343 4.470 0.002 0.000 0.287 153 S C -1.195 173.506 174.600 0.169 0.000 1.105 153 S CA -0.821 57.484 58.200 0.175 0.000 0.899 153 S CB 2.272 65.717 63.200 0.408 0.000 1.100 153 S HN 0.648 nan 8.310 nan 0.000 0.482 154 L N 2.502 123.769 121.223 0.073 0.000 2.298 154 L HA 0.534 4.876 4.340 0.002 0.000 0.284 154 L C -0.984 175.900 176.870 0.024 0.000 1.013 154 L CA -0.080 54.785 54.840 0.041 0.000 0.824 154 L CB 0.598 42.629 42.059 -0.046 0.000 1.221 154 L HN 0.856 nan 8.230 nan 0.000 0.418 155 H N 5.703 124.721 119.070 -0.087 0.000 2.495 155 H HA 0.481 5.038 4.556 0.002 0.000 0.348 155 H C -1.227 173.886 175.328 -0.358 0.000 1.113 155 H CA -0.833 55.092 56.048 -0.205 0.000 1.195 155 H CB 2.762 32.403 29.762 -0.201 0.000 1.521 155 H HN 0.524 nan 8.280 nan 0.000 0.509 156 L N 4.146 125.174 121.223 -0.325 0.000 2.376 156 L HA 0.378 4.719 4.340 0.002 0.000 0.275 156 L C -1.623 175.118 176.870 -0.215 0.000 0.987 156 L CA -0.680 54.002 54.840 -0.264 0.000 0.828 156 L CB 0.998 42.897 42.059 -0.267 0.000 1.249 156 L HN 0.588 nan 8.230 nan 0.000 0.409 157 Y N 3.157 123.621 120.300 0.273 0.000 2.364 157 Y HA 0.559 5.111 4.550 0.002 0.000 0.340 157 Y C 0.092 176.197 175.900 0.342 0.000 0.975 157 Y CA -0.708 57.608 58.100 0.360 0.000 1.089 157 Y CB 2.325 40.945 38.460 0.266 0.000 1.192 157 Y HN 0.500 nan 8.280 nan 0.000 0.454 158 S N 4.883 120.949 115.700 0.611 0.000 2.677 158 S HA 0.542 5.013 4.470 0.002 0.000 0.283 158 S C -2.950 171.974 174.600 0.540 0.000 1.159 158 S CA -1.676 56.840 58.200 0.528 0.000 1.001 158 S CB 1.214 64.755 63.200 0.568 0.000 1.032 158 S HN 0.259 nan 8.310 nan 0.000 0.487 159 P HA 0.304 nan 4.420 nan 0.000 0.273 159 P C -2.691 174.834 177.300 0.375 0.000 1.250 159 P CA -1.118 62.181 63.100 0.331 0.000 0.793 159 P CB -0.379 31.470 31.700 0.247 0.000 1.011 160 P HA 0.144 nan 4.420 nan 0.000 0.269 160 P C -0.932 176.534 177.300 0.277 0.000 1.215 160 P CA 0.431 63.669 63.100 0.230 0.000 0.780 160 P CB -0.001 31.780 31.700 0.135 0.000 0.898 161 F N -0.818 119.188 119.950 0.094 0.000 2.619 161 F HA 0.582 5.110 4.527 0.002 0.000 0.308 161 F C -0.485 175.288 175.800 -0.045 0.000 1.097 161 F CA -1.081 56.926 58.000 0.013 0.000 0.953 161 F CB 1.381 40.371 39.000 -0.016 0.000 1.287 161 F HN 0.202 nan 8.300 nan 0.000 0.446 162 D N -0.831 119.612 120.400 0.072 0.000 2.540 162 D HA 0.212 4.854 4.640 0.002 0.000 0.229 162 D C -0.116 176.160 176.300 -0.040 0.000 1.250 162 D CA 0.256 54.203 54.000 -0.087 0.000 0.817 162 D CB 0.375 41.113 40.800 -0.103 0.000 1.060 162 D HN 0.751 nan 8.370 nan 0.000 0.508 163 T N -1.802 112.797 114.554 0.075 0.000 2.906 163 T HA 0.725 5.077 4.350 0.002 0.000 0.295 163 T C 0.021 174.710 174.700 -0.018 0.000 1.061 163 T CA -0.582 61.502 62.100 -0.026 0.000 1.000 163 T CB 1.929 70.743 68.868 -0.090 0.000 1.103 163 T HN 0.477 nan 8.240 nan 0.000 0.486 164 C N 0.514 119.713 119.300 -0.169 0.000 3.292 164 C HA 0.862 5.323 4.460 0.002 0.000 0.369 164 C C -1.265 173.447 174.990 -0.462 0.000 1.664 164 C CA -1.035 57.824 59.018 -0.265 0.000 1.204 164 C CB 0.178 27.861 27.740 -0.094 0.000 1.978 164 C HN 1.169 nan 8.230 nan 0.000 0.435 165 H N 0.111 119.150 119.070 -0.052 0.000 2.524 165 H HA 0.761 5.318 4.556 0.002 0.000 0.353 165 H C 0.133 175.365 175.328 -0.159 0.000 1.136 165 H CA 0.551 56.490 56.048 -0.181 0.000 1.193 165 H CB 1.690 31.242 29.762 -0.351 0.000 1.558 165 H HN 1.069 nan 8.280 nan 0.000 0.515 166 A N 2.913 125.659 122.820 -0.123 0.000 2.312 166 A HA 0.630 4.951 4.320 0.002 0.000 0.326 166 A C -1.207 176.206 177.584 -0.284 0.000 1.172 166 A CA -0.519 51.487 52.037 -0.052 0.000 0.821 166 A CB 0.286 19.273 19.000 -0.021 0.000 1.166 166 A HN 0.570 nan 8.150 nan 0.000 0.493 167 F N 0.947 120.869 119.950 -0.046 0.000 2.482 167 F HA 0.291 4.819 4.527 0.002 0.000 0.331 167 F C 0.345 176.078 175.800 -0.111 0.000 1.115 167 F CA -0.577 57.369 58.000 -0.090 0.000 0.955 167 F CB 1.817 40.707 39.000 -0.183 0.000 1.136 167 F HN 0.552 nan 8.300 nan 0.000 0.452 168 D N 2.961 123.393 120.400 0.055 0.000 2.339 168 D HA -0.004 4.637 4.640 0.002 0.000 0.256 168 D C 0.873 177.146 176.300 -0.045 0.000 1.214 168 D CA 0.313 54.310 54.000 -0.006 0.000 0.877 168 D CB 1.279 42.070 40.800 -0.015 0.000 1.111 168 D HN 0.726 nan 8.370 nan 0.000 0.478 169 Q N 3.497 123.249 119.800 -0.081 0.000 2.291 169 Q HA -0.146 4.195 4.340 0.002 0.000 0.206 169 Q C 1.220 177.178 176.000 -0.071 0.000 0.976 169 Q CA 1.007 56.738 55.803 -0.120 0.000 0.875 169 Q CB 0.354 29.024 28.738 -0.112 0.000 0.927 169 Q HN 0.351 nan 8.270 nan 0.000 0.450 170 R N -0.990 119.471 120.500 -0.065 0.000 2.200 170 R HA 0.005 4.347 4.340 0.002 0.000 0.208 170 R C 1.798 178.035 176.300 -0.105 0.000 1.033 170 R CA 1.531 57.592 56.100 -0.064 0.000 1.000 170 R CB 0.218 30.485 30.300 -0.055 0.000 0.906 170 R HN 0.420 nan 8.270 nan 0.000 0.462 171 T N -6.024 108.435 114.554 -0.158 0.000 3.010 171 T HA 0.225 4.576 4.350 0.002 0.000 0.253 171 T C 1.319 175.884 174.700 -0.226 0.000 0.939 171 T CA 0.669 62.584 62.100 -0.308 0.000 0.910 171 T CB 0.882 69.322 68.868 -0.712 0.000 1.226 171 T HN 0.239 nan 8.240 nan 0.000 0.508 172 G N 1.409 110.165 108.800 -0.074 0.000 2.176 172 G HA2 -0.231 3.730 3.960 0.002 0.000 0.253 172 G HA3 -0.231 3.730 3.960 0.002 0.000 0.253 172 G C -0.070 174.986 174.900 0.260 0.000 0.979 172 G CA 0.166 45.328 45.100 0.103 0.000 0.641 172 G HN 0.854 nan 8.290 nan 0.000 0.530 173 H N 1.238 120.348 119.070 0.067 0.000 2.848 173 H HA 0.399 4.957 4.556 0.003 0.000 0.341 173 H C 0.788 176.066 175.328 -0.082 0.000 1.060 173 H CA 0.680 56.733 56.048 0.008 0.000 1.444 173 H CB 0.617 30.372 29.762 -0.013 0.000 1.446 173 H HN 0.568 nan 8.280 nan 0.000 0.583 174 K N 2.909 123.264 120.400 -0.076 0.000 2.259 174 K HA 0.317 4.638 4.320 0.002 0.000 0.249 174 K C -0.965 175.506 176.600 -0.216 0.000 0.942 174 K CA -1.111 54.931 56.287 -0.409 0.000 0.816 174 K CB 1.590 33.566 32.500 -0.873 0.000 1.155 174 K HN 0.724 nan 8.250 nan 0.000 0.428 175 N N 1.705 120.287 118.700 -0.197 0.000 2.229 175 N HA 0.182 4.924 4.740 0.002 0.000 0.298 175 N C -1.575 173.918 175.510 -0.028 0.000 1.114 175 N CA -0.978 52.029 53.050 -0.071 0.000 0.776 175 N CB 2.166 40.613 38.487 -0.067 0.000 1.501 175 N HN 0.665 nan 8.380 nan 0.000 0.474 176 K N 1.242 121.640 120.400 -0.004 0.000 2.276 176 K HA 0.326 4.647 4.320 0.002 0.000 0.283 176 K C -1.039 175.483 176.600 -0.131 0.000 1.044 176 K CA -0.419 55.792 56.287 -0.125 0.000 0.944 176 K CB 0.695 33.132 32.500 -0.105 0.000 1.012 176 K HN 0.417 nan 8.250 nan 0.000 0.472 177 V N 3.237 123.048 119.914 -0.172 0.000 2.604 177 V HA 0.237 4.359 4.120 0.002 0.000 0.305 177 V C -0.318 175.689 176.094 -0.144 0.000 1.043 177 V CA -0.874 61.343 62.300 -0.139 0.000 0.888 177 V CB 2.068 33.814 31.823 -0.129 0.000 0.995 177 V HN 0.812 nan 8.190 nan 0.000 0.429 178 T N 6.222 120.698 114.554 -0.130 0.000 2.767 178 T HA 0.554 4.906 4.350 0.002 0.000 0.288 178 T C -0.024 174.574 174.700 -0.171 0.000 0.963 178 T CA -0.263 61.758 62.100 -0.133 0.000 1.019 178 T CB 0.710 69.512 68.868 -0.110 0.000 0.923 178 T HN 0.482 nan 8.240 nan 0.000 0.468 179 M N 3.017 122.492 119.600 -0.208 0.000 2.274 179 M HA 0.449 4.930 4.480 0.002 0.000 0.344 179 M C 0.687 176.769 176.300 -0.364 0.000 1.161 179 M CA -0.640 54.482 55.300 -0.297 0.000 1.126 179 M CB 1.089 33.482 32.600 -0.345 0.000 1.522 179 M HN 0.671 nan 8.290 nan 0.000 0.461 180 T N -1.373 112.945 114.554 -0.393 0.000 2.916 180 T HA 0.730 5.082 4.350 0.002 0.000 0.292 180 T C -0.932 173.497 174.700 -0.453 0.000 1.064 180 T CA -0.802 61.081 62.100 -0.363 0.000 1.011 180 T CB 1.230 69.981 68.868 -0.194 0.000 1.152 180 T HN 0.302 nan 8.240 nan 0.000 0.510 181 F N 0.812 120.701 119.950 -0.103 0.000 2.436 181 F HA 0.459 4.987 4.527 0.002 0.000 0.340 181 F C 1.395 177.164 175.800 -0.052 0.000 1.113 181 F CA -1.052 56.893 58.000 -0.091 0.000 1.022 181 F CB 1.510 40.441 39.000 -0.116 0.000 1.128 181 F HN 0.911 nan 8.300 nan 0.000 0.466 182 H N 0.980 120.098 119.070 0.081 0.000 2.395 182 H HA 0.104 4.661 4.556 0.002 0.000 0.299 182 H C 0.306 175.646 175.328 0.020 0.000 1.070 182 H CA 1.257 57.311 56.048 0.010 0.000 1.356 182 H CB 0.475 30.215 29.762 -0.035 0.000 1.401 182 H HN 0.479 nan 8.280 nan 0.000 0.524 183 S N -1.075 114.668 115.700 0.073 0.000 2.596 183 S HA 0.536 5.008 4.470 0.002 0.000 0.270 183 S C -1.534 172.965 174.600 -0.168 0.000 1.155 183 S CA -1.221 56.955 58.200 -0.041 0.000 0.827 183 S CB 2.873 66.086 63.200 0.023 0.000 1.130 183 S HN 0.229 nan 8.310 nan 0.000 0.467 184 K N 0.940 121.191 120.400 -0.248 0.000 2.541 184 K HA 0.537 4.859 4.320 0.002 0.000 0.250 184 K C -1.436 174.928 176.600 -0.393 0.000 0.950 184 K CA -0.822 55.093 56.287 -0.620 0.000 0.805 184 K CB 1.025 33.097 32.500 -0.713 0.000 1.166 184 K HN 0.607 nan 8.250 nan 0.000 0.430 185 F N 1.456 121.428 119.950 0.036 0.000 3.093 185 F HA -0.257 4.272 4.527 0.002 0.000 0.287 185 F C 1.049 176.941 175.800 0.153 0.000 0.882 185 F CA 1.284 59.369 58.000 0.141 0.000 1.063 185 F CB -2.316 36.712 39.000 0.046 0.000 1.097 185 F HN 1.059 nan 8.300 nan 0.000 0.604 186 G N -1.422 107.527 108.800 0.248 0.000 2.175 186 G HA2 -0.263 3.699 3.960 0.002 0.000 0.244 186 G HA3 -0.263 3.699 3.960 0.002 0.000 0.244 186 G C 0.028 174.959 174.900 0.051 0.000 0.982 186 G CA -0.044 45.107 45.100 0.085 0.000 0.641 186 G HN 0.440 nan 8.290 nan 0.000 0.527 187 I N 0.947 121.550 120.570 0.055 0.000 2.339 187 I HA 0.457 4.628 4.170 0.002 0.000 0.290 187 I C 0.832 176.936 176.117 -0.021 0.000 0.994 187 I CA -1.496 59.818 61.300 0.024 0.000 1.191 187 I CB 1.387 39.415 38.000 0.047 0.000 1.343 187 I HN 0.186 nan 8.210 nan 0.000 0.458 188 R N 4.506 124.979 120.500 -0.044 0.000 2.522 188 R HA 0.150 4.491 4.340 0.002 0.000 0.284 188 R C -0.062 176.178 176.300 -0.100 0.000 1.032 188 R CA 0.398 56.427 56.100 -0.117 0.000 1.049 188 R CB 0.186 30.408 30.300 -0.130 0.000 0.956 188 R HN 0.772 nan 8.270 nan 0.000 0.422 189 T N 4.196 118.675 114.554 -0.125 0.000 3.327 189 T HA 0.390 4.742 4.350 0.002 0.000 0.373 189 T C -2.037 172.616 174.700 -0.077 0.000 1.589 189 T CA -1.587 60.471 62.100 -0.070 0.000 1.497 189 T CB 0.588 69.434 68.868 -0.037 0.000 1.032 189 T HN 0.507 nan 8.240 nan 0.000 0.640 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 190 P CB 0.000 31.669 31.700 -0.051 0.000 0.726