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 3otc_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKFEYVRDFE ADDTCLAHCW VVVRLDGRNF HRFAEKHNFA KPNDSRALQL DATA SEQUENCE MTKCAQTVME ELEDIVIAYG QSDEYSFVFK RKTNWFKRRA SKFMTHVASQ DATA SEQUENCE FASSYVFYWR DYFEDQPLLY PPGFDGRVVV YPSNQTLKDY LSWRQADCHI DATA SEQUENCE NNLYNTVFWA LIQQSGLTPV QAQGRLQGTL AADKNEILFS EFNINYNNEL DATA SEQUENCE PMYRKGTVLI WQKVDEVMTK EIKLPTEMEG KKMAVTRTRT KPVPLHCDII DATA SEQUENCE GDAFWKEHPE ILDE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.584 174.600 -0.027 0.000 1.055 4 S CA 0.000 58.242 58.200 0.069 0.000 1.107 4 S CB 0.000 63.285 63.200 0.143 0.000 0.593 5 K N -0.526 119.828 120.400 -0.078 0.000 3.553 5 K HA -0.122 4.200 4.320 0.003 0.000 0.303 5 K C -0.210 176.188 176.600 -0.337 0.000 1.327 5 K CA 1.748 57.876 56.287 -0.265 0.000 0.983 5 K CB -1.887 30.345 32.500 -0.447 0.000 1.275 5 K HN 0.505 nan 8.250 nan 0.000 0.453 6 F N -0.027 120.040 119.950 0.194 0.000 2.798 6 F HA 0.334 4.863 4.527 0.003 0.000 0.328 6 F C 1.196 177.079 175.800 0.139 0.000 1.098 6 F CA -0.340 57.796 58.000 0.227 0.000 1.172 6 F CB 0.547 39.609 39.000 0.104 0.000 1.072 6 F HN 0.040 nan 8.300 nan 0.000 0.555 7 E N -0.017 120.351 120.200 0.280 0.000 2.482 7 E HA -0.163 4.189 4.350 0.003 0.000 0.196 7 E C 1.454 178.146 176.600 0.153 0.000 1.047 7 E CA 0.687 57.185 56.400 0.164 0.000 0.869 7 E CB -0.221 29.553 29.700 0.124 0.000 0.836 7 E HN 0.716 nan 8.360 nan 0.000 0.520 8 Y N -0.828 119.546 120.300 0.122 0.000 2.574 8 Y HA -0.085 4.467 4.550 0.003 0.000 0.294 8 Y C 1.936 177.993 175.900 0.262 0.000 1.142 8 Y CA 0.512 58.694 58.100 0.137 0.000 1.314 8 Y CB -0.567 37.965 38.460 0.121 0.000 0.991 8 Y HN -0.071 nan 8.280 nan 0.000 0.555 9 V N -1.149 118.535 119.914 -0.385 0.000 3.305 9 V HA -0.006 4.116 4.120 0.003 0.000 0.269 9 V C 2.046 178.214 176.094 0.123 0.000 1.157 9 V CA 0.978 63.171 62.300 -0.180 0.000 1.157 9 V CB -0.721 30.889 31.823 -0.355 0.000 0.772 9 V HN 0.368 nan 8.190 nan 0.000 0.498 10 R N 0.559 121.097 120.500 0.063 0.000 2.153 10 R HA -0.017 4.324 4.340 0.003 0.000 0.218 10 R C 1.685 178.014 176.300 0.049 0.000 1.072 10 R CA 1.303 57.435 56.100 0.053 0.000 0.990 10 R CB -0.247 30.070 30.300 0.029 0.000 0.889 10 R HN 0.551 nan 8.270 nan 0.000 0.452 11 D N -0.054 120.356 120.400 0.015 0.000 2.378 11 D HA -0.121 4.521 4.640 0.003 0.000 0.222 11 D C 0.938 177.099 176.300 -0.230 0.000 0.980 11 D CA 0.948 54.876 54.000 -0.121 0.000 0.907 11 D CB -0.005 40.679 40.800 -0.193 0.000 0.899 11 D HN 0.222 nan 8.370 nan 0.000 0.527 12 F N 1.228 121.155 119.950 -0.038 0.000 2.743 12 F HA 0.084 4.613 4.527 0.003 0.000 0.297 12 F C 1.024 176.804 175.800 -0.032 0.000 1.131 12 F CA 0.070 58.050 58.000 -0.033 0.000 1.426 12 F CB -0.009 38.959 39.000 -0.053 0.000 1.116 12 F HN -0.258 nan 8.300 nan 0.000 0.583 13 E N 1.359 121.619 120.200 0.100 0.000 2.351 13 E HA 0.322 4.674 4.350 0.003 0.000 0.266 13 E C 0.106 176.715 176.600 0.015 0.000 1.031 13 E CA -0.416 56.011 56.400 0.045 0.000 0.911 13 E CB 0.788 30.499 29.700 0.017 0.000 0.986 13 E HN 0.148 nan 8.360 nan 0.000 0.446 14 A N 3.570 126.399 122.820 0.015 0.000 2.322 14 A HA 0.120 4.442 4.320 0.003 0.000 0.269 14 A C -0.202 177.379 177.584 -0.005 0.000 1.094 14 A CA -0.571 51.469 52.037 0.004 0.000 0.807 14 A CB 0.628 19.634 19.000 0.011 0.000 1.047 14 A HN 0.664 nan 8.150 nan 0.000 0.487 15 D N 0.308 120.704 120.400 -0.007 0.000 2.277 15 D HA 0.383 5.025 4.640 0.003 0.000 0.249 15 D C -0.703 175.597 176.300 0.000 0.000 1.134 15 D CA -0.103 53.893 54.000 -0.007 0.000 0.863 15 D CB 0.797 41.593 40.800 -0.007 0.000 1.143 15 D HN 0.443 nan 8.370 nan 0.000 0.458 16 D N 1.570 121.971 120.400 0.003 0.000 2.980 16 D HA 0.107 4.749 4.640 0.003 0.000 0.333 16 D C -0.561 175.760 176.300 0.034 0.000 1.356 16 D CA -0.530 53.480 54.000 0.016 0.000 0.847 16 D CB -0.183 40.626 40.800 0.015 0.000 1.122 16 D HN 0.084 nan 8.370 nan 0.000 0.475 17 T N 0.691 115.264 114.554 0.032 0.000 2.853 17 T HA 0.123 4.475 4.350 0.003 0.000 0.298 17 T C 0.438 175.175 174.700 0.063 0.000 0.978 17 T CA -0.188 61.944 62.100 0.053 0.000 1.152 17 T CB 0.329 69.219 68.868 0.038 0.000 0.914 17 T HN 0.378 nan 8.240 nan 0.000 0.539 18 C N 4.623 123.984 119.300 0.102 0.000 2.593 18 C HA 0.278 4.740 4.460 0.003 0.000 0.409 18 C C 0.933 175.957 174.990 0.057 0.000 1.304 18 C CA -1.089 57.975 59.018 0.076 0.000 2.007 18 C CB -0.748 27.047 27.740 0.093 0.000 2.614 18 C HN 0.813 nan 8.230 nan 0.000 0.585 19 L N 4.106 125.346 121.223 0.028 0.000 2.678 19 L HA 0.219 4.561 4.340 0.003 0.000 0.285 19 L C 0.819 177.711 176.870 0.037 0.000 1.233 19 L CA 0.579 55.431 54.840 0.020 0.000 0.920 19 L CB -0.291 41.772 42.059 0.005 0.000 1.176 19 L HN 0.870 nan 8.230 nan 0.000 0.495 20 A N 4.941 127.785 122.820 0.040 0.000 2.466 20 A HA 0.167 4.489 4.320 0.003 0.000 0.238 20 A C 0.821 178.504 177.584 0.166 0.000 1.074 20 A CA 0.750 52.847 52.037 0.100 0.000 0.774 20 A CB -0.417 18.632 19.000 0.081 0.000 1.015 20 A HN 1.066 nan 8.150 nan 0.000 0.498 21 H N -2.037 116.988 119.070 -0.076 0.000 2.936 21 H HA -0.190 4.368 4.556 0.003 0.000 0.276 21 H C -0.330 174.887 175.328 -0.184 0.000 1.216 21 H CA 0.426 56.397 56.048 -0.129 0.000 1.132 21 H CB -2.059 27.654 29.762 -0.081 0.000 1.303 21 H HN 0.714 nan 8.280 nan 0.000 0.370 22 C N -0.073 119.180 119.300 -0.079 0.000 2.707 22 C HA 0.354 4.816 4.460 0.003 0.000 0.313 22 C C 0.426 175.319 174.990 -0.162 0.000 1.209 22 C CA -0.947 58.013 59.018 -0.096 0.000 1.635 22 C CB 0.791 28.544 27.740 0.022 0.000 2.206 22 C HN 0.368 nan 8.230 nan 0.000 0.485 23 W N 1.210 122.565 121.300 0.092 0.000 2.238 23 W HA 0.512 5.175 4.660 0.005 0.000 0.321 23 W C -0.251 176.304 176.519 0.060 0.000 1.293 23 W CA -0.241 57.166 57.345 0.102 0.000 1.204 23 W CB 0.346 29.892 29.460 0.144 0.000 1.167 23 W HN 0.276 nan 8.180 nan 0.000 0.553 24 V N 4.774 124.823 119.914 0.225 0.000 2.384 24 V HA 0.401 4.523 4.120 0.003 0.000 0.287 24 V C -0.330 175.875 176.094 0.186 0.000 1.020 24 V CA -1.025 61.290 62.300 0.024 0.000 0.850 24 V CB 1.217 32.791 31.823 -0.414 0.000 0.987 24 V HN 0.281 nan 8.190 nan 0.000 0.436 25 V N 5.784 125.783 119.914 0.142 0.000 2.448 25 V HA 0.490 4.612 4.120 0.003 0.000 0.295 25 V C -0.246 175.963 176.094 0.191 0.000 1.025 25 V CA -0.655 61.765 62.300 0.200 0.000 0.859 25 V CB 2.005 33.887 31.823 0.098 0.000 0.988 25 V HN 0.573 nan 8.190 nan 0.000 0.431 26 V N 5.548 125.663 119.914 0.334 0.000 2.370 26 V HA 0.516 4.638 4.120 0.003 0.000 0.283 26 V C 0.132 176.432 176.094 0.345 0.000 1.023 26 V CA -0.621 61.873 62.300 0.323 0.000 0.857 26 V CB 1.533 33.606 31.823 0.416 0.000 0.985 26 V HN 0.879 nan 8.190 nan 0.000 0.443 27 R N 4.948 125.601 120.500 0.255 0.000 2.393 27 R HA 0.719 5.061 4.340 0.003 0.000 0.310 27 R C -1.418 174.981 176.300 0.165 0.000 0.968 27 R CA -0.584 55.661 56.100 0.242 0.000 0.867 27 R CB 1.146 31.608 30.300 0.271 0.000 1.124 27 R HN 0.687 nan 8.270 nan 0.000 0.450 28 L N 3.255 124.543 121.223 0.108 0.000 2.334 28 L HA 0.504 4.846 4.340 0.003 0.000 0.273 28 L C -0.699 176.164 176.870 -0.013 0.000 1.013 28 L CA -0.790 54.050 54.840 0.000 0.000 0.816 28 L CB 2.083 44.008 42.059 -0.223 0.000 1.278 28 L HN 0.646 nan 8.230 nan 0.000 0.431 29 D N 1.608 122.020 120.400 0.020 0.000 2.936 29 D HA 0.241 4.883 4.640 0.003 0.000 0.238 29 D C -0.271 175.991 176.300 -0.063 0.000 1.248 29 D CA -0.304 53.681 54.000 -0.024 0.000 0.903 29 D CB 2.551 43.346 40.800 -0.008 0.000 1.544 29 D HN 0.644 nan 8.370 nan 0.000 0.543 30 G N 1.743 110.344 108.800 -0.332 0.000 2.313 30 G HA2 0.067 4.029 3.960 0.003 0.000 0.250 30 G HA3 0.067 4.029 3.960 0.003 0.000 0.250 30 G C 0.404 175.123 174.900 -0.302 0.000 1.281 30 G CA -0.205 44.376 45.100 -0.865 0.000 0.917 30 G HN 0.326 nan 8.290 nan 0.000 0.501 31 R N 2.984 123.359 120.500 -0.209 0.000 2.401 31 R HA 0.013 4.355 4.340 0.003 0.000 0.299 31 R C 0.114 176.477 176.300 0.104 0.000 1.064 31 R CA -0.414 55.668 56.100 -0.029 0.000 1.000 31 R CB 0.065 30.332 30.300 -0.054 0.000 0.973 31 R HN 0.684 nan 8.270 nan 0.000 0.438 32 N N 3.848 122.621 118.700 0.121 0.000 2.686 32 N HA -0.245 4.497 4.740 0.003 0.000 0.261 32 N C -0.280 175.371 175.510 0.236 0.000 1.001 32 N CA 0.770 53.916 53.050 0.161 0.000 0.764 32 N CB -0.792 37.759 38.487 0.106 0.000 0.898 32 N HN 0.540 nan 8.380 nan 0.000 0.544 33 F N -0.282 119.685 119.950 0.028 0.000 2.780 33 F HA 0.039 4.569 4.527 0.004 0.000 0.299 33 F C 2.347 178.205 175.800 0.098 0.000 1.146 33 F CA 0.350 58.378 58.000 0.046 0.000 1.428 33 F CB -0.071 38.928 39.000 -0.001 0.000 1.115 33 F HN 0.454 nan 8.300 nan 0.000 0.583 34 H N 0.313 119.481 119.070 0.164 0.000 2.357 34 H HA -0.120 4.437 4.556 0.003 0.000 0.301 34 H C 2.531 177.889 175.328 0.051 0.000 1.082 34 H CA 1.603 57.715 56.048 0.107 0.000 1.342 34 H CB 0.005 29.830 29.762 0.104 0.000 1.389 34 H HN 0.224 nan 8.280 nan 0.000 0.511 35 R N -0.451 120.046 120.500 -0.005 0.000 2.075 35 R HA -0.135 4.207 4.340 0.003 0.000 0.232 35 R C 2.292 178.553 176.300 -0.066 0.000 1.126 35 R CA 1.225 57.294 56.100 -0.052 0.000 0.963 35 R CB -0.503 29.844 30.300 0.078 0.000 0.858 35 R HN 0.268 nan 8.270 nan 0.000 0.435 36 F N 1.241 121.048 119.950 -0.239 0.000 2.171 36 F HA -0.090 4.439 4.527 0.003 0.000 0.300 36 F C 2.121 177.546 175.800 -0.624 0.000 1.090 36 F CA 1.504 59.232 58.000 -0.453 0.000 1.293 36 F CB -0.285 38.104 39.000 -1.018 0.000 1.013 36 F HN 0.139 nan 8.300 nan 0.000 0.486 37 A N -0.476 121.953 122.820 -0.651 0.000 1.930 37 A HA -0.159 4.163 4.320 0.003 0.000 0.217 37 A C 2.182 179.486 177.584 -0.467 0.000 1.175 37 A CA 1.649 53.104 52.037 -0.969 0.000 0.627 37 A CB -0.782 17.921 19.000 -0.495 0.000 0.815 37 A HN 0.493 nan 8.150 nan 0.000 0.443 38 E N -0.246 119.761 120.200 -0.322 0.000 2.028 38 E HA -0.154 4.198 4.350 0.003 0.000 0.191 38 E C 1.732 178.227 176.600 -0.174 0.000 0.988 38 E CA 1.008 57.289 56.400 -0.197 0.000 0.799 38 E CB -0.027 29.555 29.700 -0.198 0.000 0.755 38 E HN 0.265 nan 8.360 nan 0.000 0.447 39 K N 0.067 120.341 120.400 -0.209 0.000 2.280 39 K HA -0.131 4.191 4.320 0.003 0.000 0.202 39 K C 0.993 177.316 176.600 -0.462 0.000 1.047 39 K CA 1.116 57.245 56.287 -0.263 0.000 0.942 39 K CB -0.170 32.217 32.500 -0.189 0.000 0.739 39 K HN 0.305 nan 8.250 nan 0.000 0.457 40 H N 0.275 119.123 119.070 -0.369 0.000 2.528 40 H HA 0.201 4.759 4.556 0.003 0.000 0.282 40 H C -0.529 174.871 175.328 0.119 0.000 1.097 40 H CA -0.506 55.428 56.048 -0.189 0.000 1.121 40 H CB 0.035 29.581 29.762 -0.359 0.000 1.590 40 H HN 0.092 nan 8.280 nan 0.000 0.553 41 N N 1.014 119.788 118.700 0.123 0.000 2.671 41 N HA -0.205 4.537 4.740 0.003 0.000 0.261 41 N C -1.097 174.607 175.510 0.324 0.000 1.053 41 N CA 0.533 53.679 53.050 0.160 0.000 0.732 41 N CB -1.483 37.065 38.487 0.102 0.000 0.887 41 N HN 0.202 nan 8.380 nan 0.000 0.546 42 F N 0.814 120.776 119.950 0.020 0.000 2.429 42 F HA 0.385 4.914 4.527 0.003 0.000 0.348 42 F C 1.443 177.206 175.800 -0.062 0.000 1.109 42 F CA -1.204 56.824 58.000 0.047 0.000 1.232 42 F CB 0.514 39.556 39.000 0.071 0.000 1.157 42 F HN 0.269 nan 8.300 nan 0.000 0.564 43 A N 4.602 127.423 122.820 0.002 0.000 2.401 43 A HA 0.495 4.817 4.320 0.003 0.000 0.259 43 A C -0.053 177.400 177.584 -0.217 0.000 1.103 43 A CA -0.573 51.390 52.037 -0.123 0.000 0.789 43 A CB 0.130 19.042 19.000 -0.146 0.000 1.035 43 A HN 0.527 nan 8.150 nan 0.000 0.491 44 K N 2.866 123.037 120.400 -0.381 0.000 2.203 44 K HA 0.428 4.750 4.320 0.003 0.000 0.251 44 K C -2.169 174.179 176.600 -0.421 0.000 0.944 44 K CA -2.148 53.755 56.287 -0.640 0.000 0.829 44 K CB 1.583 33.149 32.500 -1.557 0.000 1.125 44 K HN 0.472 nan 8.250 nan 0.000 0.430 45 P HA 0.012 nan 4.420 nan 0.000 0.249 45 P C -0.690 176.481 177.300 -0.216 0.000 1.229 45 P CA 0.352 63.325 63.100 -0.212 0.000 0.788 45 P CB 0.650 32.413 31.700 0.105 0.000 1.072 46 N N 0.154 118.644 118.700 -0.349 0.000 2.277 46 N HA 0.174 4.916 4.740 0.003 0.000 0.286 46 N C -1.596 173.700 175.510 -0.355 0.000 1.140 46 N CA -0.264 52.518 53.050 -0.446 0.000 0.799 46 N CB 2.121 39.948 38.487 -1.099 0.000 1.596 46 N HN -0.115 nan 8.380 nan 0.000 0.473 47 D N 0.205 120.475 120.400 -0.217 0.000 2.481 47 D HA 0.237 4.879 4.640 0.003 0.000 0.246 47 D C 0.588 176.807 176.300 -0.134 0.000 1.109 47 D CA -0.307 53.569 54.000 -0.207 0.000 0.845 47 D CB 1.301 41.906 40.800 -0.326 0.000 1.160 47 D HN 0.458 nan 8.370 nan 0.000 0.534 48 S N 3.804 119.458 115.700 -0.077 0.000 2.383 48 S HA -0.137 4.334 4.470 0.003 0.000 0.227 48 S C 1.779 176.260 174.600 -0.197 0.000 1.026 48 S CA 0.563 58.743 58.200 -0.034 0.000 0.981 48 S CB 0.059 63.249 63.200 -0.017 0.000 0.818 48 S HN 0.518 nan 8.310 nan 0.000 0.472 49 R N 1.783 122.046 120.500 -0.396 0.000 2.083 49 R HA -0.026 4.316 4.340 0.003 0.000 0.237 49 R C 2.713 178.652 176.300 -0.603 0.000 1.137 49 R CA 1.442 57.105 56.100 -0.729 0.000 0.951 49 R CB -0.747 28.663 30.300 -1.483 0.000 0.851 49 R HN 0.507 nan 8.270 nan 0.000 0.434 50 A N 1.214 123.819 122.820 -0.359 0.000 1.855 50 A HA -0.101 4.221 4.320 0.003 0.000 0.215 50 A C 2.223 179.880 177.584 0.122 0.000 1.191 50 A CA 1.093 53.172 52.037 0.069 0.000 0.613 50 A CB -0.559 18.420 19.000 -0.036 0.000 0.829 50 A HN 0.163 nan 8.150 nan 0.000 0.442 51 L N -0.734 120.520 121.223 0.053 0.000 2.083 51 L HA -0.248 4.094 4.340 0.003 0.000 0.209 51 L C 2.857 179.722 176.870 -0.007 0.000 1.083 51 L CA 1.519 56.415 54.840 0.094 0.000 0.752 51 L CB -0.510 41.614 42.059 0.109 0.000 0.899 51 L HN 0.481 nan 8.230 nan 0.000 0.433 52 Q N -0.610 119.083 119.800 -0.178 0.000 2.172 52 Q HA -0.198 4.144 4.340 0.003 0.000 0.200 52 Q C 2.211 177.761 176.000 -0.751 0.000 0.964 52 Q CA 1.051 56.637 55.803 -0.361 0.000 0.855 52 Q CB -0.111 28.440 28.738 -0.312 0.000 0.918 52 Q HN 0.357 nan 8.270 nan 0.000 0.444 53 L N 0.194 120.935 121.223 -0.804 0.000 2.027 53 L HA -0.159 4.183 4.340 0.003 0.000 0.206 53 L C 2.068 178.792 176.870 -0.244 0.000 1.074 53 L CA 1.657 56.078 54.840 -0.698 0.000 0.745 53 L CB -0.383 41.504 42.059 -0.287 0.000 0.898 53 L HN 0.193 nan 8.230 nan 0.000 0.433 54 M N -0.826 118.804 119.600 0.050 0.000 2.106 54 M HA -0.198 4.284 4.480 0.003 0.000 0.259 54 M C 2.149 178.411 176.300 -0.063 0.000 1.068 54 M CA 2.164 57.603 55.300 0.232 0.000 1.100 54 M CB -1.649 31.273 32.600 0.538 0.000 1.351 54 M HN 0.331 nan 8.290 nan 0.000 0.404 55 T N -0.132 114.393 114.554 -0.048 0.000 2.821 55 T HA -0.126 4.226 4.350 0.003 0.000 0.267 55 T C 1.842 176.392 174.700 -0.249 0.000 1.046 55 T CA 1.384 63.399 62.100 -0.141 0.000 1.139 55 T CB -0.133 68.735 68.868 -0.000 0.000 0.871 55 T HN 0.160 nan 8.240 nan 0.000 0.454 56 K N 1.015 121.255 120.400 -0.266 0.000 2.097 56 K HA -0.013 4.309 4.320 0.003 0.000 0.206 56 K C 2.222 178.658 176.600 -0.272 0.000 1.049 56 K CA 1.154 57.286 56.287 -0.259 0.000 0.933 56 K CB -0.938 31.424 32.500 -0.231 0.000 0.717 56 K HN 0.363 nan 8.250 nan 0.000 0.442 57 C N -0.137 118.950 119.300 -0.355 0.000 2.446 57 C HA 0.076 4.538 4.460 0.003 0.000 0.277 57 C C 2.714 177.506 174.990 -0.330 0.000 1.275 57 C CA 0.708 59.417 59.018 -0.514 0.000 1.727 57 C CB -1.131 25.784 27.740 -1.375 0.000 2.010 57 C HN 0.614 nan 8.230 nan 0.000 0.486 58 A N 0.070 122.740 122.820 -0.251 0.000 1.933 58 A HA -0.233 4.089 4.320 0.003 0.000 0.218 58 A C 2.094 179.699 177.584 0.035 0.000 1.175 58 A CA 1.529 53.595 52.037 0.049 0.000 0.628 58 A CB -0.586 17.992 19.000 -0.703 0.000 0.814 58 A HN 0.753 nan 8.150 nan 0.000 0.444 59 Q N -0.952 118.777 119.800 -0.120 0.000 2.119 59 Q HA -0.116 4.226 4.340 0.003 0.000 0.201 59 Q C 2.105 178.076 176.000 -0.048 0.000 0.972 59 Q CA 1.831 57.565 55.803 -0.115 0.000 0.847 59 Q CB -0.352 28.294 28.738 -0.154 0.000 0.903 59 Q HN 0.670 nan 8.270 nan 0.000 0.433 60 T N 0.447 114.975 114.554 -0.043 0.000 2.788 60 T HA -0.095 4.257 4.350 0.003 0.000 0.268 60 T C 1.981 176.703 174.700 0.037 0.000 1.044 60 T CA 1.039 63.148 62.100 0.015 0.000 1.139 60 T CB -0.119 68.784 68.868 0.058 0.000 0.867 60 T HN 0.048 nan 8.240 nan 0.000 0.454 61 V N 1.339 121.272 119.914 0.032 0.000 2.515 61 V HA -0.103 4.019 4.120 0.003 0.000 0.250 61 V C 2.391 178.488 176.094 0.005 0.000 1.058 61 V CA 1.451 63.741 62.300 -0.017 0.000 1.064 61 V CB -0.536 31.166 31.823 -0.202 0.000 0.675 61 V HN 0.503 nan 8.190 nan 0.000 0.461 62 M N -0.619 119.025 119.600 0.072 0.000 2.254 62 M HA -0.127 4.355 4.480 0.003 0.000 0.265 62 M C 2.099 178.565 176.300 0.276 0.000 1.066 62 M CA 1.598 56.979 55.300 0.134 0.000 1.123 62 M CB -0.251 32.346 32.600 -0.005 0.000 1.388 62 M HN 0.442 nan 8.290 nan 0.000 0.425 63 E N -0.332 119.992 120.200 0.208 0.000 2.122 63 E HA -0.097 4.255 4.350 0.003 0.000 0.190 63 E C 1.840 178.521 176.600 0.136 0.000 0.977 63 E CA 0.535 57.077 56.400 0.237 0.000 0.820 63 E CB 0.018 29.820 29.700 0.170 0.000 0.770 63 E HN 0.398 nan 8.360 nan 0.000 0.462 64 E N 1.009 121.269 120.200 0.100 0.000 2.046 64 E HA 0.004 4.356 4.350 0.003 0.000 0.190 64 E C 1.405 178.057 176.600 0.086 0.000 0.982 64 E CA 0.555 57.007 56.400 0.088 0.000 0.800 64 E CB -0.004 29.747 29.700 0.085 0.000 0.756 64 E HN 0.205 nan 8.360 nan 0.000 0.449 65 L N 0.745 121.993 121.223 0.041 0.000 2.543 65 L HA 0.240 4.581 4.340 0.003 0.000 0.231 65 L C 0.539 177.287 176.870 -0.204 0.000 1.194 65 L CA -0.313 54.473 54.840 -0.089 0.000 0.823 65 L CB 0.311 42.267 42.059 -0.171 0.000 1.374 65 L HN -0.095 nan 8.230 nan 0.000 0.507 66 E N -1.033 118.820 120.200 -0.579 0.000 2.359 66 E HA 0.224 4.576 4.350 0.003 0.000 0.266 66 E C -1.179 175.268 176.600 -0.254 0.000 0.920 66 E CA -0.757 55.418 56.400 -0.376 0.000 0.788 66 E CB 1.522 31.038 29.700 -0.307 0.000 1.279 66 E HN 0.482 nan 8.360 nan 0.000 0.438 67 D N 0.412 120.767 120.400 -0.075 0.000 2.945 67 D HA -0.181 4.461 4.640 0.003 0.000 0.225 67 D C -0.629 175.727 176.300 0.093 0.000 1.158 67 D CA 0.944 54.984 54.000 0.068 0.000 0.805 67 D CB -1.218 39.698 40.800 0.194 0.000 1.098 67 D HN 0.360 nan 8.370 nan 0.000 0.426 68 I N 0.929 121.507 120.570 0.014 0.000 2.304 68 I HA 0.087 4.259 4.170 0.003 0.000 0.291 68 I C 1.916 178.214 176.117 0.302 0.000 1.018 68 I CA -0.596 60.667 61.300 -0.062 0.000 1.260 68 I CB 1.595 39.492 38.000 -0.173 0.000 1.390 68 I HN -0.166 nan 8.210 nan 0.000 0.475 69 V N 5.079 125.152 119.914 0.265 0.000 2.685 69 V HA 0.312 4.434 4.120 0.003 0.000 0.244 69 V C 0.622 176.850 176.094 0.224 0.000 1.054 69 V CA 0.575 63.090 62.300 0.358 0.000 1.076 69 V CB 0.228 32.259 31.823 0.346 0.000 0.725 69 V HN 0.635 nan 8.190 nan 0.000 0.467 70 I N 0.115 120.762 120.570 0.127 0.000 2.802 70 I HA 0.778 4.950 4.170 0.003 0.000 0.298 70 I C -1.345 174.771 176.117 -0.002 0.000 1.176 70 I CA -0.748 60.576 61.300 0.041 0.000 1.025 70 I CB 2.062 40.118 38.000 0.094 0.000 1.243 70 I HN 0.232 nan 8.210 nan 0.000 0.424 71 A N 5.574 128.355 122.820 -0.065 0.000 2.402 71 A HA 0.606 4.928 4.320 0.003 0.000 0.291 71 A C -2.212 175.336 177.584 -0.059 0.000 1.051 71 A CA -0.302 51.656 52.037 -0.132 0.000 0.716 71 A CB 1.014 19.863 19.000 -0.253 0.000 1.223 71 A HN 0.659 nan 8.150 nan 0.000 0.425 72 Y N 1.660 121.807 120.300 -0.254 0.000 2.364 72 Y HA 0.651 5.204 4.550 0.006 0.000 0.340 72 Y C 0.239 175.714 175.900 -0.708 0.000 0.975 72 Y CA -0.418 57.457 58.100 -0.375 0.000 1.089 72 Y CB 1.935 40.220 38.460 -0.291 0.000 1.192 72 Y HN 0.890 nan 8.280 nan 0.000 0.454 73 G N 4.736 112.398 108.800 -1.897 0.000 2.617 73 G HA2 0.549 4.511 3.960 0.003 0.000 0.306 73 G HA3 0.549 4.511 3.960 0.003 0.000 0.306 73 G C -2.076 171.948 174.900 -1.460 0.000 1.360 73 G CA -0.970 42.778 45.100 -2.254 0.000 0.983 73 G HN 0.714 nan 8.290 nan 0.000 0.496 74 Q N 0.993 120.278 119.800 -0.858 0.000 2.331 74 Q HA 0.735 5.077 4.340 0.003 0.000 0.272 74 Q C 0.336 176.216 176.000 -0.200 0.000 1.062 74 Q CA -0.026 55.499 55.803 -0.463 0.000 0.806 74 Q CB 1.920 30.457 28.738 -0.334 0.000 1.312 74 Q HN 1.242 nan 8.270 nan 0.000 0.431 75 S N 1.855 117.519 115.700 -0.060 0.000 4.114 75 S HA -0.244 4.228 4.470 0.003 0.000 0.618 75 S C -0.095 174.569 174.600 0.105 0.000 1.937 75 S CA 1.649 59.881 58.200 0.053 0.000 4.228 75 S CB -1.470 61.753 63.200 0.038 0.000 0.216 75 S HN 0.944 nan 8.310 nan 0.000 0.528 76 D N 3.495 123.942 120.400 0.079 0.000 2.706 76 D HA 0.331 4.973 4.640 0.003 0.000 0.236 76 D C 0.495 176.754 176.300 -0.068 0.000 1.231 76 D CA 0.591 54.598 54.000 0.013 0.000 0.828 76 D CB -0.238 40.532 40.800 -0.050 0.000 1.015 76 D HN 0.663 nan 8.370 nan 0.000 0.484 77 E N -0.979 119.199 120.200 -0.038 0.000 2.446 77 E HA 0.578 4.930 4.350 0.003 0.000 0.276 77 E C -1.395 175.157 176.600 -0.081 0.000 0.969 77 E CA -1.012 55.347 56.400 -0.067 0.000 0.800 77 E CB 1.943 31.585 29.700 -0.096 0.000 1.341 77 E HN -0.158 nan 8.360 nan 0.000 0.460 78 Y N -0.085 120.092 120.300 -0.205 0.000 2.376 78 Y HA 0.323 4.875 4.550 0.004 0.000 0.321 78 Y C -1.325 174.410 175.900 -0.276 0.000 1.189 78 Y CA -0.441 57.478 58.100 -0.302 0.000 1.069 78 Y CB 2.702 40.965 38.460 -0.329 0.000 1.292 78 Y HN 0.653 nan 8.280 nan 0.000 0.430 79 S N 4.346 119.961 115.700 -0.142 0.000 2.509 79 S HA 0.722 5.194 4.470 0.003 0.000 0.297 79 S C -1.342 173.115 174.600 -0.238 0.000 1.118 79 S CA -0.534 57.681 58.200 0.025 0.000 1.074 79 S CB 0.778 64.128 63.200 0.250 0.000 1.038 79 S HN 0.381 nan 8.310 nan 0.000 0.498 80 F N 1.124 121.168 119.950 0.158 0.000 2.507 80 F HA 0.436 4.966 4.527 0.004 0.000 0.328 80 F C -0.358 175.458 175.800 0.027 0.000 1.136 80 F CA -0.890 57.135 58.000 0.043 0.000 0.930 80 F CB 1.426 40.406 39.000 -0.034 0.000 1.166 80 F HN 0.179 nan 8.300 nan 0.000 0.436 81 V N 4.554 124.548 119.914 0.135 0.000 2.370 81 V HA 0.326 4.448 4.120 0.003 0.000 0.279 81 V C -0.274 175.896 176.094 0.126 0.000 1.029 81 V CA -0.747 61.669 62.300 0.192 0.000 0.870 81 V CB 0.774 32.709 31.823 0.187 0.000 0.984 81 V HN 0.477 nan 8.190 nan 0.000 0.451 82 F N 2.968 123.051 119.950 0.221 0.000 2.379 82 F HA 0.441 4.970 4.527 0.003 0.000 0.332 82 F C 1.013 176.961 175.800 0.247 0.000 1.096 82 F CA -0.699 57.400 58.000 0.165 0.000 1.105 82 F CB 0.986 39.955 39.000 -0.051 0.000 1.189 82 F HN 0.340 nan 8.300 nan 0.000 0.515 83 K N 1.570 122.188 120.400 0.362 0.000 2.527 83 K HA -0.061 4.261 4.320 0.003 0.000 0.278 83 K C 1.075 177.608 176.600 -0.112 0.000 0.981 83 K CA 0.110 56.504 56.287 0.177 0.000 1.009 83 K CB 0.547 33.117 32.500 0.116 0.000 0.895 83 K HN 0.611 nan 8.250 nan 0.000 0.493 84 R N 2.004 122.091 120.500 -0.689 0.000 2.237 84 R HA -0.115 4.227 4.340 0.003 0.000 0.219 84 R C 0.420 176.477 176.300 -0.405 0.000 1.080 84 R CA 1.366 56.983 56.100 -0.806 0.000 0.995 84 R CB -0.072 29.276 30.300 -1.587 0.000 0.875 84 R HN 0.425 nan 8.270 nan 0.000 0.462 85 K N 0.596 120.821 120.400 -0.292 0.000 2.440 85 K HA 0.132 4.454 4.320 0.003 0.000 0.206 85 K C -0.053 176.518 176.600 -0.048 0.000 1.025 85 K CA -0.095 56.069 56.287 -0.205 0.000 1.135 85 K CB 0.902 33.262 32.500 -0.234 0.000 0.856 85 K HN 0.062 nan 8.250 nan 0.000 0.502 86 T N 1.054 115.624 114.554 0.026 0.000 2.795 86 T HA 0.010 4.362 4.350 0.003 0.000 0.314 86 T C 0.337 175.141 174.700 0.173 0.000 1.069 86 T CA 0.371 62.561 62.100 0.149 0.000 1.071 86 T CB 0.284 69.325 68.868 0.288 0.000 0.988 86 T HN 0.272 nan 8.240 nan 0.000 0.543 87 N N 0.992 119.817 118.700 0.208 0.000 2.423 87 N HA 0.106 4.848 4.740 0.003 0.000 0.262 87 N C 0.067 175.666 175.510 0.148 0.000 1.467 87 N CA -0.353 52.791 53.050 0.156 0.000 0.847 87 N CB -0.412 38.124 38.487 0.082 0.000 1.394 87 N HN 0.679 nan 8.380 nan 0.000 0.495 88 W N 0.658 121.969 121.300 0.017 0.000 2.317 88 W HA 0.074 4.737 4.660 0.004 0.000 0.318 88 W C -0.163 176.156 176.519 -0.334 0.000 1.227 88 W CA 1.525 58.800 57.345 -0.115 0.000 1.269 88 W CB -0.134 29.341 29.460 0.026 0.000 1.155 88 W HN 0.153 nan 8.180 nan 0.000 0.484 89 F N 1.729 121.449 119.950 -0.383 0.000 2.577 89 F HA 0.277 4.806 4.527 0.003 0.000 0.342 89 F C 0.393 176.011 175.800 -0.304 0.000 1.479 89 F CA -1.019 56.648 58.000 -0.556 0.000 1.110 89 F CB -0.109 38.365 39.000 -0.876 0.000 1.306 89 F HN -0.299 nan 8.300 nan 0.000 0.554 90 K N 0.703 121.080 120.400 -0.039 0.000 3.048 90 K HA -0.298 4.024 4.320 0.003 0.000 0.274 90 K C 0.548 177.180 176.600 0.052 0.000 1.098 90 K CA 0.958 57.250 56.287 0.009 0.000 0.807 90 K CB -1.339 31.161 32.500 -0.001 0.000 1.217 90 K HN 0.775 nan 8.250 nan 0.000 0.477 91 R N -0.978 119.577 120.500 0.093 0.000 3.770 91 R HA -0.185 4.157 4.340 0.003 0.000 0.305 91 R C -0.312 176.107 176.300 0.200 0.000 1.184 91 R CA 0.932 57.189 56.100 0.261 0.000 0.823 91 R CB -1.093 29.356 30.300 0.247 0.000 1.285 91 R HN 0.233 nan 8.270 nan 0.000 0.499 92 R N 0.314 120.807 120.500 -0.011 0.000 2.347 92 R HA 0.226 4.568 4.340 0.003 0.000 0.304 92 R C 1.436 177.755 176.300 0.031 0.000 1.072 92 R CA 0.653 56.744 56.100 -0.015 0.000 0.980 92 R CB 0.881 31.125 30.300 -0.094 0.000 0.986 92 R HN 0.266 nan 8.270 nan 0.000 0.448 93 A N 2.999 125.904 122.820 0.142 0.000 1.892 93 A HA -0.260 4.062 4.320 0.003 0.000 0.218 93 A C 2.186 179.840 177.584 0.118 0.000 1.188 93 A CA 2.287 54.450 52.037 0.211 0.000 0.631 93 A CB -0.567 18.505 19.000 0.121 0.000 0.822 93 A HN 0.839 nan 8.150 nan 0.000 0.447 94 S N -0.108 115.597 115.700 0.009 0.000 2.387 94 S HA -0.240 4.232 4.470 0.003 0.000 0.230 94 S C 1.845 176.379 174.600 -0.110 0.000 1.035 94 S CA 1.577 59.749 58.200 -0.046 0.000 1.014 94 S CB -0.343 62.808 63.200 -0.082 0.000 0.836 94 S HN 0.492 nan 8.310 nan 0.000 0.466 95 K N 0.818 121.087 120.400 -0.219 0.000 2.057 95 K HA 0.106 4.428 4.320 0.003 0.000 0.206 95 K C 1.749 178.300 176.600 -0.083 0.000 1.050 95 K CA 0.950 57.017 56.287 -0.366 0.000 0.935 95 K CB -0.852 31.196 32.500 -0.753 0.000 0.715 95 K HN 0.483 nan 8.250 nan 0.000 0.439 96 F N 1.251 121.244 119.950 0.072 0.000 2.134 96 F HA -0.072 4.458 4.527 0.004 0.000 0.299 96 F C 2.483 178.368 175.800 0.140 0.000 1.097 96 F CA 1.166 59.228 58.000 0.103 0.000 1.264 96 F CB -0.586 38.345 39.000 -0.116 0.000 1.001 96 F HN -0.063 nan 8.300 nan 0.000 0.479 97 M N -0.444 119.313 119.600 0.262 0.000 2.064 97 M HA -0.177 4.305 4.480 0.003 0.000 0.260 97 M C 2.376 178.741 176.300 0.109 0.000 1.073 97 M CA 2.388 57.790 55.300 0.170 0.000 1.124 97 M CB -0.933 31.730 32.600 0.106 0.000 1.326 97 M HN 0.261 nan 8.290 nan 0.000 0.410 98 T N -2.661 111.908 114.554 0.024 0.000 2.821 98 T HA -0.157 4.195 4.350 0.003 0.000 0.267 98 T C 1.758 176.429 174.700 -0.048 0.000 1.046 98 T CA 1.189 63.254 62.100 -0.058 0.000 1.139 98 T CB -0.714 68.043 68.868 -0.185 0.000 0.871 98 T HN 0.348 nan 8.240 nan 0.000 0.454 99 H N 0.609 119.725 119.070 0.077 0.000 2.389 99 H HA 0.113 4.671 4.556 0.003 0.000 0.299 99 H C 2.543 177.951 175.328 0.133 0.000 1.081 99 H CA 1.281 57.415 56.048 0.143 0.000 1.345 99 H CB -0.326 29.630 29.762 0.323 0.000 1.393 99 H HN 0.277 nan 8.280 nan 0.000 0.520 100 V N 0.996 121.053 119.914 0.239 0.000 2.270 100 V HA -0.220 3.902 4.120 0.003 0.000 0.245 100 V C 2.846 178.943 176.094 0.006 0.000 1.043 100 V CA 1.568 63.888 62.300 0.034 0.000 1.014 100 V CB -1.045 30.760 31.823 -0.030 0.000 0.645 100 V HN 0.443 nan 8.190 nan 0.000 0.447 101 A N 0.786 123.626 122.820 0.033 0.000 1.908 101 A HA -0.247 4.075 4.320 0.003 0.000 0.218 101 A C 2.527 180.154 177.584 0.072 0.000 1.181 101 A CA 2.706 54.760 52.037 0.028 0.000 0.627 101 A CB -0.765 18.269 19.000 0.056 0.000 0.818 101 A HN 0.701 nan 8.150 nan 0.000 0.445 102 S N -1.173 114.573 115.700 0.077 0.000 2.377 102 S HA -0.162 4.310 4.470 0.003 0.000 0.223 102 S C 2.011 176.675 174.600 0.106 0.000 1.030 102 S CA 1.286 59.539 58.200 0.089 0.000 0.970 102 S CB -0.429 62.803 63.200 0.053 0.000 0.830 102 S HN 0.477 nan 8.310 nan 0.000 0.473 103 Q N 0.813 120.681 119.800 0.114 0.000 2.124 103 Q HA 0.015 4.357 4.340 0.003 0.000 0.202 103 Q C 1.701 177.758 176.000 0.095 0.000 0.977 103 Q CA 1.567 57.431 55.803 0.101 0.000 0.850 103 Q CB -0.771 28.030 28.738 0.105 0.000 0.901 103 Q HN 0.616 nan 8.270 nan 0.000 0.429 104 F N -0.064 119.837 119.950 -0.082 0.000 2.084 104 F HA -0.109 4.419 4.527 0.003 0.000 0.296 104 F C 2.019 177.756 175.800 -0.105 0.000 1.111 104 F CA 1.574 59.489 58.000 -0.140 0.000 1.224 104 F CB -0.606 38.213 39.000 -0.302 0.000 0.991 104 F HN 0.156 nan 8.300 nan 0.000 0.471 105 A N -0.969 121.920 122.820 0.116 0.000 1.940 105 A HA -0.201 4.121 4.320 0.003 0.000 0.219 105 A C 2.353 180.079 177.584 0.237 0.000 1.176 105 A CA 2.072 54.241 52.037 0.220 0.000 0.631 105 A CB -1.313 17.874 19.000 0.312 0.000 0.814 105 A HN 0.432 nan 8.150 nan 0.000 0.446 106 S N -0.425 115.367 115.700 0.153 0.000 2.348 106 S HA -0.127 4.345 4.470 0.003 0.000 0.221 106 S C 2.388 177.068 174.600 0.133 0.000 1.033 106 S CA 1.548 59.822 58.200 0.123 0.000 1.010 106 S CB -0.320 62.913 63.200 0.055 0.000 0.891 106 S HN 0.645 nan 8.310 nan 0.000 0.442 107 S N -0.110 115.646 115.700 0.092 0.000 2.370 107 S HA -0.140 4.332 4.470 0.003 0.000 0.226 107 S C 1.571 176.329 174.600 0.264 0.000 1.033 107 S CA 1.356 59.643 58.200 0.145 0.000 1.011 107 S CB -0.496 62.764 63.200 0.100 0.000 0.852 107 S HN 0.612 nan 8.310 nan 0.000 0.457 108 Y N 1.913 122.266 120.300 0.088 0.000 2.114 108 Y HA -0.210 4.342 4.550 0.003 0.000 0.282 108 Y C 2.215 178.314 175.900 0.331 0.000 1.165 108 Y CA 1.493 59.721 58.100 0.213 0.000 1.148 108 Y CB -0.320 38.301 38.460 0.267 0.000 0.972 108 Y HN 0.068 nan 8.280 nan 0.000 0.504 109 V N -0.939 119.198 119.914 0.372 0.000 2.488 109 V HA -0.224 3.898 4.120 0.003 0.000 0.246 109 V C 1.998 178.221 176.094 0.215 0.000 1.046 109 V CA 1.566 64.012 62.300 0.243 0.000 1.053 109 V CB -0.960 30.970 31.823 0.179 0.000 0.679 109 V HN 0.383 nan 8.190 nan 0.000 0.458 110 F N 0.660 120.611 119.950 0.002 0.000 2.046 110 F HA -0.204 4.324 4.527 0.003 0.000 0.297 110 F C 1.975 177.671 175.800 -0.174 0.000 1.123 110 F CA 1.815 59.705 58.000 -0.185 0.000 1.199 110 F CB -0.249 38.477 39.000 -0.456 0.000 0.972 110 F HN 0.194 nan 8.300 nan 0.000 0.474 111 Y N -0.696 119.812 120.300 0.347 0.000 2.470 111 Y HA -0.071 4.481 4.550 0.004 0.000 0.302 111 Y C 1.813 177.876 175.900 0.271 0.000 1.194 111 Y CA -0.438 57.815 58.100 0.255 0.000 1.271 111 Y CB -1.242 37.403 38.460 0.308 0.000 1.092 111 Y HN 0.366 nan 8.280 nan 0.000 0.513 112 W N 1.494 122.887 121.300 0.154 0.000 2.363 112 W HA -0.195 4.467 4.660 0.003 0.000 0.296 112 W C 1.194 177.837 176.519 0.207 0.000 1.212 112 W CA 1.647 59.088 57.345 0.160 0.000 1.260 112 W CB -0.090 29.401 29.460 0.050 0.000 1.131 112 W HN 0.123 nan 8.180 nan 0.000 0.530 113 R N 0.094 120.734 120.500 0.235 0.000 2.189 113 R HA -0.125 4.217 4.340 0.003 0.000 0.223 113 R C 1.447 177.710 176.300 -0.062 0.000 1.092 113 R CA 1.473 57.620 56.100 0.078 0.000 0.989 113 R CB -0.382 29.956 30.300 0.064 0.000 0.876 113 R HN 0.019 nan 8.270 nan 0.000 0.457 114 D N -0.787 119.562 120.400 -0.084 0.000 2.269 114 D HA -0.115 4.527 4.640 0.003 0.000 0.208 114 D C 0.827 176.697 176.300 -0.717 0.000 0.963 114 D CA 1.276 55.057 54.000 -0.366 0.000 0.864 114 D CB 0.136 40.692 40.800 -0.407 0.000 0.936 114 D HN 0.321 nan 8.370 nan 0.000 0.505 115 Y N -1.921 118.257 120.300 -0.202 0.000 2.638 115 Y HA 0.267 4.820 4.550 0.003 0.000 0.275 115 Y C 0.429 175.949 175.900 -0.633 0.000 1.122 115 Y CA -0.273 57.589 58.100 -0.398 0.000 1.266 115 Y CB 0.365 38.568 38.460 -0.427 0.000 1.317 115 Y HN -0.227 nan 8.280 nan 0.000 0.501 116 F N 1.974 121.645 119.950 -0.465 0.000 2.344 116 F HA 0.265 4.794 4.527 0.003 0.000 0.344 116 F C 0.957 176.570 175.800 -0.310 0.000 1.140 116 F CA -0.791 56.881 58.000 -0.547 0.000 1.256 116 F CB 0.251 38.531 39.000 -1.200 0.000 1.573 116 F HN 0.107 nan 8.300 nan 0.000 0.547 117 E N 0.096 120.235 120.200 -0.101 0.000 2.047 117 E HA -0.173 4.179 4.350 0.003 0.000 0.191 117 E C 0.829 177.444 176.600 0.024 0.000 0.987 117 E CA 1.400 57.775 56.400 -0.042 0.000 0.799 117 E CB 0.087 29.743 29.700 -0.074 0.000 0.752 117 E HN 0.487 nan 8.360 nan 0.000 0.449 118 D N 0.350 120.766 120.400 0.027 0.000 2.240 118 D HA -0.054 4.588 4.640 0.003 0.000 0.206 118 D C 0.655 177.023 176.300 0.114 0.000 0.963 118 D CA 0.507 54.539 54.000 0.054 0.000 0.863 118 D CB 0.102 40.917 40.800 0.025 0.000 0.973 118 D HN -0.003 nan 8.370 nan 0.000 0.501 119 Q N 2.290 122.198 119.800 0.180 0.000 2.314 119 Q HA 0.181 4.523 4.340 0.003 0.000 0.257 119 Q C -2.507 173.747 176.000 0.424 0.000 0.975 119 Q CA -1.898 54.067 55.803 0.270 0.000 0.933 119 Q CB 1.291 30.243 28.738 0.356 0.000 1.195 119 Q HN -0.011 nan 8.270 nan 0.000 0.426 120 P HA 0.043 nan 4.420 nan 0.000 0.274 120 P C -1.013 176.452 177.300 0.275 0.000 1.231 120 P CA -0.582 62.705 63.100 0.312 0.000 0.790 120 P CB 0.858 32.633 31.700 0.125 0.000 0.951 121 L N 3.599 124.825 121.223 0.005 0.000 2.283 121 L HA 0.136 4.477 4.340 0.003 0.000 0.287 121 L C 1.124 177.896 176.870 -0.164 0.000 1.073 121 L CA 0.102 54.665 54.840 -0.463 0.000 0.822 121 L CB -0.376 41.009 42.059 -1.124 0.000 1.186 121 L HN 0.306 nan 8.230 nan 0.000 0.436 122 L N 5.698 126.895 121.223 -0.044 0.000 2.109 122 L HA 0.020 4.362 4.340 0.003 0.000 0.207 122 L C -0.282 176.654 176.870 0.111 0.000 1.086 122 L CA 0.567 55.380 54.840 -0.045 0.000 0.760 122 L CB -0.442 41.523 42.059 -0.156 0.000 0.910 122 L HN 0.738 nan 8.230 nan 0.000 0.437 123 Y N -3.166 117.164 120.300 0.050 0.000 2.558 123 Y HA 0.572 5.124 4.550 0.003 0.000 0.333 123 Y C -3.056 172.871 175.900 0.045 0.000 1.125 123 Y CA -3.260 54.861 58.100 0.036 0.000 1.039 123 Y CB 0.020 38.506 38.460 0.045 0.000 1.331 123 Y HN -0.258 nan 8.280 nan 0.000 0.456 124 P HA 0.196 nan 4.420 nan 0.000 0.276 124 P C -2.526 174.860 177.300 0.144 0.000 1.253 124 P CA -0.649 62.517 63.100 0.110 0.000 0.766 124 P CB 1.209 32.974 31.700 0.108 0.000 0.845 125 P HA 0.322 nan 4.420 nan 0.000 0.277 125 P C -0.004 177.183 177.300 -0.188 0.000 1.271 125 P CA -0.062 62.887 63.100 -0.252 0.000 0.795 125 P CB 1.000 32.151 31.700 -0.914 0.000 1.101 126 G N -0.725 107.890 108.800 -0.308 0.000 2.537 126 G HA2 0.677 4.639 3.960 0.003 0.000 0.308 126 G HA3 0.677 4.639 3.960 0.003 0.000 0.308 126 G C -1.804 172.781 174.900 -0.526 0.000 1.237 126 G CA -0.600 44.381 45.100 -0.199 0.000 0.968 126 G HN 0.334 nan 8.290 nan 0.000 0.481 127 F N -0.533 119.412 119.950 -0.009 0.000 2.576 127 F HA 0.409 4.938 4.527 0.003 0.000 0.313 127 F C -0.567 175.212 175.800 -0.035 0.000 1.078 127 F CA -0.801 57.164 58.000 -0.058 0.000 0.921 127 F CB 2.848 41.803 39.000 -0.074 0.000 1.232 127 F HN 0.338 nan 8.300 nan 0.000 0.459 128 D N 1.062 121.540 120.400 0.131 0.000 2.233 128 D HA 0.568 5.210 4.640 0.003 0.000 0.240 128 D C -0.335 176.018 176.300 0.089 0.000 1.074 128 D CA -0.034 54.016 54.000 0.083 0.000 0.838 128 D CB 1.567 42.395 40.800 0.047 0.000 1.124 128 D HN 0.724 nan 8.370 nan 0.000 0.475 129 G N 2.618 111.468 108.800 0.084 0.000 2.533 129 G HA2 0.756 4.718 3.960 0.003 0.000 0.304 129 G HA3 0.756 4.718 3.960 0.003 0.000 0.304 129 G C -1.017 173.936 174.900 0.090 0.000 1.263 129 G CA -0.956 44.197 45.100 0.088 0.000 0.964 129 G HN 0.630 nan 8.290 nan 0.000 0.479 130 R N -1.132 119.433 120.500 0.107 0.000 2.752 130 R HA 0.773 5.115 4.340 0.003 0.000 0.271 130 R C -2.083 174.281 176.300 0.106 0.000 1.026 130 R CA -0.850 55.308 56.100 0.097 0.000 0.901 130 R CB 1.716 32.073 30.300 0.094 0.000 1.243 130 R HN 0.399 nan 8.270 nan 0.000 0.463 131 V N 1.336 121.294 119.914 0.073 0.000 2.604 131 V HA 0.559 4.681 4.120 0.003 0.000 0.305 131 V C -0.817 175.265 176.094 -0.021 0.000 1.043 131 V CA -0.670 61.660 62.300 0.050 0.000 0.888 131 V CB 2.049 33.909 31.823 0.061 0.000 0.995 131 V HN 0.572 nan 8.190 nan 0.000 0.429 132 V N 4.874 124.736 119.914 -0.087 0.000 2.709 132 V HA 0.579 4.700 4.120 0.003 0.000 0.308 132 V C -0.533 175.355 176.094 -0.343 0.000 1.062 132 V CA -0.735 61.413 62.300 -0.252 0.000 0.901 132 V CB 2.164 33.783 31.823 -0.340 0.000 1.003 132 V HN 0.561 nan 8.190 nan 0.000 0.425 133 V N 4.306 123.973 119.914 -0.411 0.000 2.459 133 V HA 0.525 4.647 4.120 0.003 0.000 0.295 133 V C -1.229 174.602 176.094 -0.440 0.000 1.029 133 V CA -0.650 61.474 62.300 -0.293 0.000 0.874 133 V CB 1.480 33.223 31.823 -0.132 0.000 0.985 133 V HN 0.751 nan 8.190 nan 0.000 0.438 134 Y N 6.244 126.597 120.300 0.089 0.000 2.341 134 Y HA 0.432 4.985 4.550 0.005 0.000 0.338 134 Y C -1.522 174.494 175.900 0.194 0.000 0.965 134 Y CA -2.248 55.926 58.100 0.123 0.000 1.108 134 Y CB 2.235 40.770 38.460 0.124 0.000 1.180 134 Y HN 0.413 nan 8.280 nan 0.000 0.458 135 P HA -0.042 nan 4.420 nan 0.000 0.218 135 P C 0.037 177.479 177.300 0.236 0.000 1.152 135 P CA 0.848 64.064 63.100 0.193 0.000 0.826 135 P CB 0.701 32.472 31.700 0.119 0.000 0.790 136 S N -1.204 114.652 115.700 0.261 0.000 2.739 136 S HA 0.379 4.851 4.470 0.003 0.000 0.306 136 S C 0.918 175.667 174.600 0.249 0.000 1.115 136 S CA -0.764 57.571 58.200 0.225 0.000 0.985 136 S CB 0.743 64.010 63.200 0.113 0.000 1.133 136 S HN -0.160 nan 8.310 nan 0.000 0.541 137 N N 0.303 119.099 118.700 0.159 0.000 2.409 137 N HA -0.023 4.719 4.740 0.003 0.000 0.179 137 N C 1.511 176.882 175.510 -0.232 0.000 1.032 137 N CA 0.680 53.695 53.050 -0.058 0.000 0.898 137 N CB -0.526 37.934 38.487 -0.046 0.000 0.971 137 N HN 0.660 nan 8.380 nan 0.000 0.441 138 Q N 0.934 120.655 119.800 -0.132 0.000 2.046 138 Q HA -0.059 4.283 4.340 0.003 0.000 0.200 138 Q C 1.880 177.771 176.000 -0.181 0.000 0.975 138 Q CA 1.938 57.642 55.803 -0.165 0.000 0.836 138 Q CB -0.749 27.934 28.738 -0.092 0.000 0.896 138 Q HN 0.510 nan 8.270 nan 0.000 0.428 139 T N -1.171 113.310 114.554 -0.121 0.000 2.833 139 T HA -0.154 4.198 4.350 0.003 0.000 0.269 139 T C 1.737 176.178 174.700 -0.432 0.000 1.054 139 T CA 1.206 63.209 62.100 -0.163 0.000 1.135 139 T CB -0.442 68.455 68.868 0.049 0.000 0.869 139 T HN 0.253 nan 8.240 nan 0.000 0.466 140 L N 0.820 121.805 121.223 -0.397 0.000 2.027 140 L HA 0.146 4.488 4.340 0.003 0.000 0.206 140 L C 2.537 179.170 176.870 -0.396 0.000 1.074 140 L CA 1.722 56.253 54.840 -0.516 0.000 0.745 140 L CB -0.513 41.152 42.059 -0.657 0.000 0.898 140 L HN 0.103 nan 8.230 nan 0.000 0.433 141 K N -0.403 119.743 120.400 -0.424 0.000 2.026 141 K HA -0.176 4.146 4.320 0.003 0.000 0.208 141 K C 1.748 178.241 176.600 -0.179 0.000 1.048 141 K CA 1.735 57.807 56.287 -0.358 0.000 0.929 141 K CB -0.287 31.886 32.500 -0.544 0.000 0.713 141 K HN 0.318 nan 8.250 nan 0.000 0.439 142 D N -0.361 119.928 120.400 -0.185 0.000 2.178 142 D HA -0.178 4.464 4.640 0.003 0.000 0.201 142 D C 1.558 177.818 176.300 -0.066 0.000 0.980 142 D CA 0.897 54.828 54.000 -0.115 0.000 0.842 142 D CB -0.117 40.609 40.800 -0.124 0.000 0.948 142 D HN 0.217 nan 8.370 nan 0.000 0.472 143 Y N 0.902 121.061 120.300 -0.234 0.000 2.184 143 Y HA -0.074 4.477 4.550 0.003 0.000 0.290 143 Y C 1.976 177.913 175.900 0.063 0.000 1.129 143 Y CA 1.218 59.265 58.100 -0.089 0.000 1.144 143 Y CB -0.389 37.854 38.460 -0.362 0.000 0.995 143 Y HN -0.086 nan 8.280 nan 0.000 0.513 144 L N -0.281 120.901 121.223 -0.069 0.000 2.079 144 L HA -0.259 4.083 4.340 0.003 0.000 0.210 144 L C 2.486 179.183 176.870 -0.289 0.000 1.081 144 L CA 1.763 56.496 54.840 -0.178 0.000 0.752 144 L CB -0.670 41.356 42.059 -0.056 0.000 0.896 144 L HN 0.282 nan 8.230 nan 0.000 0.433 145 S N -1.382 114.228 115.700 -0.151 0.000 2.387 145 S HA -0.219 4.253 4.470 0.003 0.000 0.226 145 S C 1.522 176.075 174.600 -0.078 0.000 1.026 145 S CA 0.775 58.897 58.200 -0.130 0.000 0.972 145 S CB -0.755 62.417 63.200 -0.047 0.000 0.814 145 S HN 0.570 nan 8.310 nan 0.000 0.477 146 W N 3.324 124.474 121.300 -0.249 0.000 2.342 146 W HA -0.026 4.634 4.660 0.001 0.000 0.297 146 W C 2.155 178.537 176.519 -0.228 0.000 1.213 146 W CA 0.941 58.157 57.345 -0.215 0.000 1.251 146 W CB -0.190 29.129 29.460 -0.236 0.000 1.136 146 W HN 0.049 nan 8.180 nan 0.000 0.526 147 R N -0.056 120.218 120.500 -0.376 0.000 2.090 147 R HA -0.121 4.221 4.340 0.003 0.000 0.228 147 R C 2.110 178.292 176.300 -0.196 0.000 1.110 147 R CA 1.716 57.565 56.100 -0.417 0.000 0.973 147 R CB -1.193 28.936 30.300 -0.285 0.000 0.869 147 R HN 0.432 nan 8.270 nan 0.000 0.440 148 Q N 0.091 119.717 119.800 -0.291 0.000 2.123 148 Q HA 0.002 4.344 4.340 0.003 0.000 0.199 148 Q C 1.919 177.892 176.000 -0.045 0.000 0.966 148 Q CA 1.211 56.912 55.803 -0.170 0.000 0.845 148 Q CB 0.045 28.563 28.738 -0.367 0.000 0.907 148 Q HN 0.293 nan 8.270 nan 0.000 0.439 149 A N 0.899 123.673 122.820 -0.077 0.000 1.877 149 A HA -0.256 4.066 4.320 0.003 0.000 0.216 149 A C 1.721 179.310 177.584 0.009 0.000 1.186 149 A CA 1.953 53.990 52.037 0.001 0.000 0.620 149 A CB -0.915 18.092 19.000 0.012 0.000 0.822 149 A HN 0.582 nan 8.150 nan 0.000 0.443 150 D N -0.928 119.394 120.400 -0.131 0.000 2.149 150 D HA -0.183 4.459 4.640 0.003 0.000 0.198 150 D C 1.894 178.154 176.300 -0.066 0.000 0.990 150 D CA 1.536 55.435 54.000 -0.168 0.000 0.839 150 D CB -0.435 40.135 40.800 -0.383 0.000 0.948 150 D HN 0.395 nan 8.370 nan 0.000 0.460 151 C N -0.020 119.273 119.300 -0.012 0.000 2.429 151 C HA -0.130 4.332 4.460 0.003 0.000 0.277 151 C C 2.564 177.617 174.990 0.105 0.000 1.262 151 C CA 1.240 60.289 59.018 0.052 0.000 1.733 151 C CB -1.460 26.350 27.740 0.117 0.000 2.010 151 C HN 0.458 nan 8.230 nan 0.000 0.483 152 H N 0.483 119.587 119.070 0.056 0.000 2.256 152 H HA -0.110 4.450 4.556 0.006 0.000 0.299 152 H C 2.185 177.562 175.328 0.083 0.000 1.071 152 H CA 2.555 58.666 56.048 0.104 0.000 1.280 152 H CB -0.566 29.242 29.762 0.078 0.000 1.370 152 H HN 0.508 nan 8.280 nan 0.000 0.490 153 I N 1.217 121.767 120.570 -0.034 0.000 2.185 153 I HA -0.347 3.825 4.170 0.003 0.000 0.246 153 I C 2.274 178.349 176.117 -0.070 0.000 1.088 153 I CA 1.395 62.643 61.300 -0.086 0.000 1.347 153 I CB -0.431 37.569 38.000 0.001 0.000 1.041 153 I HN 0.345 nan 8.210 nan 0.000 0.415 154 N N 0.729 119.410 118.700 -0.032 0.000 2.216 154 N HA -0.165 4.576 4.740 0.003 0.000 0.183 154 N C 1.670 177.229 175.510 0.083 0.000 1.017 154 N CA 1.323 54.379 53.050 0.011 0.000 0.861 154 N CB -0.579 37.905 38.487 -0.006 0.000 0.986 154 N HN 0.394 nan 8.380 nan 0.000 0.428 155 N N 0.489 119.233 118.700 0.073 0.000 2.216 155 N HA -0.052 4.690 4.740 0.003 0.000 0.183 155 N C 1.636 177.236 175.510 0.149 0.000 1.017 155 N CA 0.294 53.431 53.050 0.146 0.000 0.861 155 N CB -0.098 38.514 38.487 0.209 0.000 0.986 155 N HN 0.020 nan 8.380 nan 0.000 0.428 156 L N -0.225 120.969 121.223 -0.049 0.000 2.046 156 L HA -0.123 4.218 4.340 0.003 0.000 0.208 156 L C 1.901 178.713 176.870 -0.096 0.000 1.077 156 L CA 1.653 56.295 54.840 -0.329 0.000 0.747 156 L CB -1.025 40.667 42.059 -0.612 0.000 0.896 156 L HN 0.300 nan 8.230 nan 0.000 0.432 157 Y N 0.246 120.479 120.300 -0.112 0.000 2.163 157 Y HA -0.222 4.330 4.550 0.003 0.000 0.288 157 Y C 2.423 178.348 175.900 0.043 0.000 1.136 157 Y CA 2.048 60.118 58.100 -0.050 0.000 1.147 157 Y CB -0.224 38.186 38.460 -0.084 0.000 0.987 157 Y HN 0.325 nan 8.280 nan 0.000 0.509 158 N N -0.723 118.121 118.700 0.241 0.000 2.309 158 N HA -0.134 4.608 4.740 0.003 0.000 0.182 158 N C 1.659 177.358 175.510 0.315 0.000 1.018 158 N CA 1.731 54.973 53.050 0.321 0.000 0.876 158 N CB -0.503 38.209 38.487 0.376 0.000 0.972 158 N HN 0.396 nan 8.380 nan 0.000 0.434 159 T N 0.538 115.201 114.554 0.183 0.000 2.777 159 T HA -0.056 4.296 4.350 0.003 0.000 0.266 159 T C 2.008 176.722 174.700 0.023 0.000 1.040 159 T CA 0.682 62.865 62.100 0.139 0.000 1.141 159 T CB -0.315 68.668 68.868 0.192 0.000 0.868 159 T HN 0.032 nan 8.240 nan 0.000 0.444 160 V N 0.751 120.640 119.914 -0.041 0.000 2.719 160 V HA 0.060 4.182 4.120 0.003 0.000 0.252 160 V C 1.849 177.836 176.094 -0.180 0.000 1.065 160 V CA 1.004 63.223 62.300 -0.134 0.000 1.086 160 V CB -0.577 31.191 31.823 -0.092 0.000 0.700 160 V HN 0.487 nan 8.190 nan 0.000 0.467 161 F N -0.322 119.417 119.950 -0.352 0.000 2.146 161 F HA -0.086 4.443 4.527 0.003 0.000 0.298 161 F C 1.623 177.159 175.800 -0.441 0.000 1.096 161 F CA 1.810 59.523 58.000 -0.479 0.000 1.275 161 F CB -0.221 38.407 39.000 -0.620 0.000 1.008 161 F HN 0.278 nan 8.300 nan 0.000 0.480 162 W N -0.399 120.848 121.300 -0.088 0.000 3.003 162 W HA 0.253 4.914 4.660 0.002 0.000 0.257 162 W C 2.259 178.631 176.519 -0.245 0.000 1.308 162 W CA 0.727 57.982 57.345 -0.150 0.000 1.529 162 W CB -0.438 29.015 29.460 -0.011 0.000 1.115 162 W HN 0.051 nan 8.180 nan 0.000 0.659 163 A N 0.097 122.793 122.820 -0.207 0.000 1.872 163 A HA -0.107 4.215 4.320 0.003 0.000 0.214 163 A C 1.844 179.173 177.584 -0.424 0.000 1.187 163 A CA 1.018 52.724 52.037 -0.551 0.000 0.614 163 A CB -0.813 17.500 19.000 -1.146 0.000 0.826 163 A HN 0.248 nan 8.150 nan 0.000 0.442 164 L N -0.489 120.570 121.223 -0.273 0.000 2.191 164 L HA -0.130 4.212 4.340 0.003 0.000 0.212 164 L C 2.245 179.049 176.870 -0.110 0.000 1.103 164 L CA 0.850 55.668 54.840 -0.037 0.000 0.769 164 L CB -0.392 41.597 42.059 -0.118 0.000 0.908 164 L HN 0.404 nan 8.230 nan 0.000 0.438 165 I N -1.183 119.258 120.570 -0.215 0.000 2.429 165 I HA -0.177 3.995 4.170 0.003 0.000 0.247 165 I C 2.340 178.456 176.117 -0.001 0.000 1.099 165 I CA 0.894 62.098 61.300 -0.160 0.000 1.422 165 I CB -0.104 37.732 38.000 -0.273 0.000 1.112 165 I HN 0.228 nan 8.210 nan 0.000 0.430 166 Q N 0.081 119.911 119.800 0.050 0.000 2.212 166 Q HA -0.128 4.214 4.340 0.003 0.000 0.199 166 Q C 2.013 178.049 176.000 0.060 0.000 0.950 166 Q CA 1.013 56.859 55.803 0.073 0.000 0.863 166 Q CB 0.174 28.964 28.738 0.087 0.000 0.944 166 Q HN 0.415 nan 8.270 nan 0.000 0.465 167 Q N -0.635 119.212 119.800 0.079 0.000 2.387 167 Q HA 0.130 4.471 4.340 0.003 0.000 0.208 167 Q C 1.961 178.058 176.000 0.161 0.000 0.935 167 Q CA 0.888 56.782 55.803 0.152 0.000 0.891 167 Q CB 0.368 29.278 28.738 0.288 0.000 1.007 167 Q HN 0.073 nan 8.270 nan 0.000 0.548 168 S N -0.667 115.156 115.700 0.205 0.000 2.461 168 S HA 0.126 4.598 4.470 0.003 0.000 0.228 168 S C 1.252 175.880 174.600 0.047 0.000 1.005 168 S CA 0.813 59.086 58.200 0.121 0.000 0.942 168 S CB -0.012 63.275 63.200 0.145 0.000 0.776 168 S HN 0.613 nan 8.310 nan 0.000 0.514 169 G N 1.070 109.890 108.800 0.033 0.000 2.136 169 G HA2 -0.232 3.730 3.960 0.003 0.000 0.242 169 G HA3 -0.232 3.730 3.960 0.003 0.000 0.242 169 G C 0.009 174.897 174.900 -0.020 0.000 0.989 169 G CA -0.024 45.081 45.100 0.008 0.000 0.682 169 G HN 0.430 nan 8.290 nan 0.000 0.522 170 L N 1.452 122.648 121.223 -0.045 0.000 2.436 170 L HA 0.497 4.838 4.340 0.003 0.000 0.265 170 L C 1.638 178.438 176.870 -0.118 0.000 1.168 170 L CA 0.070 54.864 54.840 -0.077 0.000 0.815 170 L CB 0.746 42.748 42.059 -0.095 0.000 1.109 170 L HN 0.399 nan 8.230 nan 0.000 0.462 171 T N -1.277 113.218 114.554 -0.097 0.000 2.882 171 T HA 0.207 4.559 4.350 0.003 0.000 0.287 171 T C -1.910 172.692 174.700 -0.164 0.000 1.014 171 T CA -1.679 60.363 62.100 -0.097 0.000 1.049 171 T CB 1.233 70.075 68.868 -0.044 0.000 1.001 171 T HN 0.349 nan 8.240 nan 0.000 0.525 172 P HA -0.130 nan 4.420 nan 0.000 0.216 172 P C 1.706 178.998 177.300 -0.013 0.000 1.154 172 P CA 0.475 63.475 63.100 -0.166 0.000 0.865 172 P CB -0.094 31.599 31.700 -0.011 0.000 0.789 173 V N -0.701 119.217 119.914 0.007 0.000 2.515 173 V HA -0.256 3.866 4.120 0.003 0.000 0.250 173 V C 2.118 178.223 176.094 0.018 0.000 1.058 173 V CA 1.895 64.217 62.300 0.036 0.000 1.064 173 V CB -0.840 30.999 31.823 0.026 0.000 0.675 173 V HN 0.125 nan 8.190 nan 0.000 0.461 174 Q N -0.270 119.514 119.800 -0.027 0.000 2.083 174 Q HA -0.019 4.323 4.340 0.003 0.000 0.198 174 Q C 2.354 178.325 176.000 -0.047 0.000 0.969 174 Q CA 1.493 57.277 55.803 -0.032 0.000 0.838 174 Q CB -0.333 28.377 28.738 -0.046 0.000 0.900 174 Q HN 0.717 nan 8.270 nan 0.000 0.436 175 A N 0.903 123.645 122.820 -0.131 0.000 2.015 175 A HA -0.231 4.091 4.320 0.003 0.000 0.219 175 A C 1.962 179.560 177.584 0.024 0.000 1.163 175 A CA 1.311 53.230 52.037 -0.195 0.000 0.646 175 A CB -0.400 18.218 19.000 -0.638 0.000 0.806 175 A HN 0.358 nan 8.150 nan 0.000 0.448 176 Q N -0.622 119.282 119.800 0.173 0.000 2.049 176 Q HA -0.094 4.248 4.340 0.003 0.000 0.198 176 Q C 2.064 178.158 176.000 0.157 0.000 0.971 176 Q CA 1.453 57.428 55.803 0.287 0.000 0.833 176 Q CB -0.433 28.457 28.738 0.254 0.000 0.896 176 Q HN 0.568 nan 8.270 nan 0.000 0.434 177 G N 0.537 109.390 108.800 0.090 0.000 2.422 177 G HA2 -0.274 3.688 3.960 0.003 0.000 0.218 177 G HA3 -0.274 3.688 3.960 0.003 0.000 0.218 177 G C 1.507 176.437 174.900 0.052 0.000 1.140 177 G CA 0.734 45.871 45.100 0.061 0.000 0.775 177 G HN 0.259 nan 8.290 nan 0.000 0.545 178 R N 0.218 120.741 120.500 0.038 0.000 2.096 178 R HA 0.121 4.463 4.340 0.003 0.000 0.235 178 R C 1.996 178.319 176.300 0.038 0.000 1.127 178 R CA 1.054 57.169 56.100 0.025 0.000 0.968 178 R CB -0.482 29.819 30.300 0.002 0.000 0.861 178 R HN 0.380 nan 8.270 nan 0.000 0.440 179 L N 0.403 121.661 121.223 0.059 0.000 2.607 179 L HA 0.233 4.575 4.340 0.003 0.000 0.228 179 L C 0.599 177.553 176.870 0.140 0.000 1.123 179 L CA -0.191 54.696 54.840 0.077 0.000 0.890 179 L CB 0.005 42.072 42.059 0.012 0.000 1.103 179 L HN 0.214 nan 8.230 nan 0.000 0.468 180 Q N 1.169 121.038 119.800 0.116 0.000 2.307 180 Q HA 0.213 4.555 4.340 0.003 0.000 0.261 180 Q C 0.885 176.925 176.000 0.067 0.000 1.051 180 Q CA 0.823 56.686 55.803 0.099 0.000 0.911 180 Q CB 0.699 29.481 28.738 0.075 0.000 1.227 180 Q HN 0.438 nan 8.270 nan 0.000 0.418 181 G N 2.885 111.723 108.800 0.064 0.000 2.176 181 G HA2 -0.258 3.704 3.960 0.003 0.000 0.232 181 G HA3 -0.258 3.704 3.960 0.003 0.000 0.232 181 G C 0.207 175.134 174.900 0.046 0.000 0.986 181 G CA 0.262 45.389 45.100 0.044 0.000 0.643 181 G HN 0.710 nan 8.290 nan 0.000 0.522 182 T N -0.319 114.271 114.554 0.061 0.000 2.913 182 T HA 0.747 5.099 4.350 0.003 0.000 0.287 182 T C 0.734 175.465 174.700 0.051 0.000 1.008 182 T CA -0.605 61.526 62.100 0.052 0.000 1.067 182 T CB 2.202 71.103 68.868 0.054 0.000 0.996 182 T HN 0.430 nan 8.240 nan 0.000 0.513 183 L N 1.215 122.460 121.223 0.038 0.000 2.440 183 L HA 0.585 4.927 4.340 0.003 0.000 0.262 183 L C 2.104 178.991 176.870 0.027 0.000 1.072 183 L CA -1.103 53.757 54.840 0.033 0.000 0.798 183 L CB 0.384 42.459 42.059 0.027 0.000 1.307 183 L HN 0.881 nan 8.230 nan 0.000 0.475 184 A N 0.352 123.187 122.820 0.025 0.000 1.933 184 A HA -0.110 4.212 4.320 0.003 0.000 0.218 184 A C 2.202 179.786 177.584 0.001 0.000 1.175 184 A CA 1.786 53.830 52.037 0.011 0.000 0.628 184 A CB -0.780 18.248 19.000 0.048 0.000 0.814 184 A HN 0.847 nan 8.150 nan 0.000 0.444 185 A N -0.087 122.741 122.820 0.013 0.000 1.930 185 A HA -0.131 4.191 4.320 0.003 0.000 0.217 185 A C 1.766 179.356 177.584 0.011 0.000 1.175 185 A CA 1.614 53.657 52.037 0.010 0.000 0.627 185 A CB -0.420 18.586 19.000 0.010 0.000 0.815 185 A HN 0.489 nan 8.150 nan 0.000 0.443 186 D N 0.079 120.489 120.400 0.016 0.000 2.097 186 D HA -0.120 4.522 4.640 0.003 0.000 0.197 186 D C 1.829 178.146 176.300 0.027 0.000 0.984 186 D CA 1.367 55.382 54.000 0.024 0.000 0.826 186 D CB -0.263 40.552 40.800 0.026 0.000 0.973 186 D HN 0.469 nan 8.370 nan 0.000 0.460 187 K N 0.700 121.106 120.400 0.009 0.000 2.147 187 K HA -0.088 4.234 4.320 0.003 0.000 0.205 187 K C 1.915 178.515 176.600 0.001 0.000 1.049 187 K CA 0.567 56.849 56.287 -0.007 0.000 0.936 187 K CB -0.060 32.409 32.500 -0.051 0.000 0.722 187 K HN 0.139 nan 8.250 nan 0.000 0.446 188 N N 0.813 119.509 118.700 -0.007 0.000 2.216 188 N HA -0.169 4.573 4.740 0.003 0.000 0.183 188 N C 1.816 177.388 175.510 0.104 0.000 1.017 188 N CA 0.648 53.715 53.050 0.028 0.000 0.861 188 N CB 0.278 38.771 38.487 0.009 0.000 0.986 188 N HN 0.154 nan 8.380 nan 0.000 0.428 189 E N 1.428 121.677 120.200 0.082 0.000 2.047 189 E HA -0.107 4.245 4.350 0.003 0.000 0.191 189 E C 2.122 178.822 176.600 0.167 0.000 0.987 189 E CA 0.639 57.107 56.400 0.114 0.000 0.799 189 E CB -0.150 29.589 29.700 0.065 0.000 0.752 189 E HN 0.454 nan 8.360 nan 0.000 0.449 190 I N 0.866 121.516 120.570 0.132 0.000 2.264 190 I HA -0.291 3.881 4.170 0.003 0.000 0.248 190 I C 2.506 178.779 176.117 0.260 0.000 1.111 190 I CA 0.748 62.138 61.300 0.150 0.000 1.382 190 I CB -0.215 37.867 38.000 0.137 0.000 1.060 190 I HN 0.091 nan 8.210 nan 0.000 0.418 191 L N -0.803 120.591 121.223 0.286 0.000 2.156 191 L HA -0.186 4.156 4.340 0.003 0.000 0.208 191 L C 2.393 179.467 176.870 0.341 0.000 1.095 191 L CA 1.159 56.218 54.840 0.364 0.000 0.770 191 L CB -0.360 41.848 42.059 0.249 0.000 0.914 191 L HN 0.181 nan 8.230 nan 0.000 0.439 192 F N -0.054 119.981 119.950 0.141 0.000 2.234 192 F HA -0.141 4.389 4.527 0.006 0.000 0.296 192 F C 2.561 178.398 175.800 0.061 0.000 1.089 192 F CA 1.368 59.427 58.000 0.099 0.000 1.343 192 F CB 0.071 39.116 39.000 0.075 0.000 1.040 192 F HN 0.017 nan 8.300 nan 0.000 0.498 193 S N -0.563 115.225 115.700 0.147 0.000 2.371 193 S HA -0.049 4.423 4.470 0.003 0.000 0.219 193 S C 1.704 176.230 174.600 -0.124 0.000 1.040 193 S CA 0.809 59.016 58.200 0.011 0.000 0.958 193 S CB -0.539 62.694 63.200 0.054 0.000 0.860 193 S HN 0.405 nan 8.310 nan 0.000 0.487 194 E N 0.320 120.398 120.200 -0.203 0.000 2.216 194 E HA 0.092 4.444 4.350 0.003 0.000 0.192 194 E C 0.579 176.694 176.600 -0.809 0.000 0.988 194 E CA 0.848 56.913 56.400 -0.559 0.000 0.834 194 E CB -0.055 29.152 29.700 -0.820 0.000 0.772 194 E HN 0.618 nan 8.360 nan 0.000 0.479 195 F N -0.663 119.267 119.950 -0.033 0.000 2.767 195 F HA 0.233 4.761 4.527 0.003 0.000 0.323 195 F C 0.329 176.085 175.800 -0.074 0.000 1.091 195 F CA -0.461 57.517 58.000 -0.036 0.000 1.192 195 F CB 0.093 39.089 39.000 -0.005 0.000 1.056 195 F HN -0.179 nan 8.300 nan 0.000 0.571 196 N N 2.074 120.763 118.700 -0.017 0.000 2.714 196 N HA -0.169 4.573 4.740 0.003 0.000 0.253 196 N C -1.223 174.234 175.510 -0.088 0.000 1.024 196 N CA -0.127 52.801 53.050 -0.202 0.000 0.726 196 N CB -0.504 37.866 38.487 -0.194 0.000 0.908 196 N HN -0.024 nan 8.380 nan 0.000 0.542 197 I N 1.162 121.758 120.570 0.044 0.000 2.447 197 I HA 0.204 4.376 4.170 0.003 0.000 0.287 197 I C 0.104 176.362 176.117 0.236 0.000 1.023 197 I CA -0.506 60.866 61.300 0.121 0.000 1.083 197 I CB 1.408 39.492 38.000 0.139 0.000 1.245 197 I HN 0.214 nan 8.210 nan 0.000 0.434 198 N N 4.674 123.522 118.700 0.246 0.000 2.419 198 N HA 0.028 4.770 4.740 0.003 0.000 0.264 198 N C 0.592 176.249 175.510 0.246 0.000 1.031 198 N CA -0.092 53.154 53.050 0.327 0.000 0.951 198 N CB 1.258 39.925 38.487 0.300 0.000 1.101 198 N HN 0.528 nan 8.380 nan 0.000 0.488 199 Y N 5.164 125.552 120.300 0.147 0.000 2.145 199 Y HA -0.108 4.443 4.550 0.002 0.000 0.286 199 Y C 1.688 177.647 175.900 0.098 0.000 1.145 199 Y CA 1.717 59.884 58.100 0.111 0.000 1.148 199 Y CB -0.032 38.490 38.460 0.103 0.000 0.981 199 Y HN 0.623 nan 8.280 nan 0.000 0.507 200 N N 0.552 119.318 118.700 0.109 0.000 2.585 200 N HA -0.147 4.595 4.740 0.003 0.000 0.188 200 N C 0.354 175.840 175.510 -0.039 0.000 1.102 200 N CA 0.934 53.991 53.050 0.012 0.000 0.920 200 N CB -0.263 38.271 38.487 0.079 0.000 0.963 200 N HN 0.484 nan 8.380 nan 0.000 0.447 201 N N 0.731 119.420 118.700 -0.019 0.000 2.230 201 N HA 0.043 4.785 4.740 0.003 0.000 0.202 201 N C 0.003 175.478 175.510 -0.059 0.000 1.119 201 N CA 0.199 53.236 53.050 -0.021 0.000 0.851 201 N CB 0.489 38.992 38.487 0.027 0.000 0.990 201 N HN 0.179 nan 8.380 nan 0.000 0.497 202 E N 0.616 120.742 120.200 -0.124 0.000 2.349 202 E HA 0.156 4.508 4.350 0.003 0.000 0.265 202 E C 0.209 176.710 176.600 -0.165 0.000 1.064 202 E CA -0.671 55.657 56.400 -0.121 0.000 0.886 202 E CB 1.318 30.898 29.700 -0.200 0.000 1.036 202 E HN 0.005 nan 8.360 nan 0.000 0.413 203 L N 3.598 124.704 121.223 -0.196 0.000 2.573 203 L HA -0.066 4.276 4.340 0.003 0.000 0.290 203 L C -1.404 175.247 176.870 -0.364 0.000 1.247 203 L CA -0.102 54.500 54.840 -0.397 0.000 0.876 203 L CB -0.309 41.251 42.059 -0.831 0.000 1.123 203 L HN 0.407 nan 8.230 nan 0.000 0.505 204 P HA -0.131 nan 4.420 nan 0.000 0.221 204 P C 1.708 178.881 177.300 -0.212 0.000 1.150 204 P CA 0.958 63.938 63.100 -0.201 0.000 0.800 204 P CB 0.097 31.716 31.700 -0.135 0.000 0.787 205 M N -1.765 117.539 119.600 -0.494 0.000 2.159 205 M HA -0.195 4.287 4.480 0.003 0.000 0.263 205 M C 1.357 177.612 176.300 -0.075 0.000 1.063 205 M CA 1.947 56.993 55.300 -0.423 0.000 1.110 205 M CB -0.308 31.856 32.600 -0.727 0.000 1.374 205 M HN -0.101 nan 8.290 nan 0.000 0.411 206 Y N -0.104 120.134 120.300 -0.103 0.000 2.337 206 Y HA 0.019 4.571 4.550 0.003 0.000 0.293 206 Y C 2.364 178.259 175.900 -0.008 0.000 1.123 206 Y CA 0.884 58.954 58.100 -0.050 0.000 1.201 206 Y CB -0.802 37.621 38.460 -0.061 0.000 1.011 206 Y HN 0.246 nan 8.280 nan 0.000 0.545 207 R N -0.062 120.498 120.500 0.101 0.000 2.080 207 R HA 0.003 4.345 4.340 0.003 0.000 0.222 207 R C 1.656 178.053 176.300 0.162 0.000 1.107 207 R CA 0.936 57.106 56.100 0.117 0.000 0.980 207 R CB 0.058 30.349 30.300 -0.015 0.000 0.879 207 R HN 0.090 nan 8.270 nan 0.000 0.439 208 K N -0.354 120.110 120.400 0.107 0.000 2.354 208 K HA 0.232 4.554 4.320 0.003 0.000 0.194 208 K C 0.871 177.582 176.600 0.185 0.000 1.045 208 K CA 0.756 57.114 56.287 0.118 0.000 1.026 208 K CB 0.958 33.496 32.500 0.063 0.000 0.866 208 K HN 0.304 nan 8.250 nan 0.000 0.530 209 G N 1.122 110.006 108.800 0.139 0.000 2.760 209 G HA2 -0.222 3.740 3.960 0.003 0.000 0.246 209 G HA3 -0.222 3.740 3.960 0.003 0.000 0.246 209 G C -0.695 174.233 174.900 0.046 0.000 1.359 209 G CA -0.466 44.650 45.100 0.027 0.000 0.861 209 G HN 0.064 nan 8.290 nan 0.000 0.541 210 T N -0.163 114.254 114.554 -0.228 0.000 2.859 210 T HA 0.654 5.006 4.350 0.003 0.000 0.281 210 T C 0.097 174.645 174.700 -0.252 0.000 1.005 210 T CA -0.304 61.650 62.100 -0.243 0.000 1.025 210 T CB 1.948 70.722 68.868 -0.158 0.000 0.977 210 T HN 1.093 nan 8.240 nan 0.000 0.458 211 V N 3.458 123.240 119.914 -0.220 0.000 2.680 211 V HA 0.564 4.686 4.120 0.003 0.000 0.309 211 V C -0.639 175.348 176.094 -0.178 0.000 1.052 211 V CA -0.918 61.296 62.300 -0.143 0.000 0.908 211 V CB 1.846 33.517 31.823 -0.253 0.000 1.001 211 V HN 0.712 nan 8.190 nan 0.000 0.431 212 L N 5.735 126.869 121.223 -0.148 0.000 2.349 212 L HA 0.709 5.051 4.340 0.003 0.000 0.278 212 L C -0.579 176.141 176.870 -0.250 0.000 0.996 212 L CA -0.346 54.370 54.840 -0.205 0.000 0.825 212 L CB 1.639 43.578 42.059 -0.199 0.000 1.243 212 L HN 0.664 nan 8.230 nan 0.000 0.412 213 I N -2.330 118.070 120.570 -0.284 0.000 3.145 213 I HA 0.571 4.743 4.170 0.003 0.000 0.313 213 I C -1.300 174.613 176.117 -0.340 0.000 1.122 213 I CA -0.945 60.190 61.300 -0.275 0.000 0.987 213 I CB 1.908 39.781 38.000 -0.212 0.000 1.236 213 I HN 0.413 nan 8.210 nan 0.000 0.453 214 W N 1.602 122.881 121.300 -0.036 0.000 2.315 214 W HA 0.601 5.263 4.660 0.002 0.000 0.316 214 W C -0.004 176.503 176.519 -0.019 0.000 1.211 214 W CA 0.105 57.439 57.345 -0.018 0.000 1.201 214 W CB 1.023 30.482 29.460 -0.001 0.000 1.184 214 W HN 0.501 nan 8.180 nan 0.000 0.544 215 Q N 2.089 122.031 119.800 0.236 0.000 2.379 215 Q HA 0.263 4.605 4.340 0.003 0.000 0.278 215 Q C -0.792 175.292 176.000 0.140 0.000 1.068 215 Q CA -1.015 54.872 55.803 0.140 0.000 0.816 215 Q CB 1.504 30.281 28.738 0.065 0.000 1.387 215 Q HN 0.115 nan 8.270 nan 0.000 0.413 216 K N 2.050 122.509 120.400 0.098 0.000 2.349 216 K HA 0.278 4.600 4.320 0.003 0.000 0.289 216 K C -1.029 175.606 176.600 0.059 0.000 1.064 216 K CA -0.110 56.222 56.287 0.074 0.000 0.947 216 K CB 0.844 33.375 32.500 0.051 0.000 1.007 216 K HN 0.336 nan 8.250 nan 0.000 0.478 217 V N 4.573 124.523 119.914 0.059 0.000 2.384 217 V HA 0.132 4.254 4.120 0.003 0.000 0.287 217 V C -0.355 175.760 176.094 0.035 0.000 1.020 217 V CA -1.074 61.252 62.300 0.043 0.000 0.850 217 V CB 1.592 33.442 31.823 0.044 0.000 0.987 217 V HN 0.689 nan 8.190 nan 0.000 0.436 218 D N 3.151 123.567 120.400 0.026 0.000 2.185 218 D HA 0.461 5.103 4.640 0.003 0.000 0.247 218 D C -0.472 175.838 176.300 0.017 0.000 1.027 218 D CA -0.804 53.209 54.000 0.021 0.000 0.861 218 D CB 2.177 42.987 40.800 0.017 0.000 1.202 218 D HN 0.583 nan 8.370 nan 0.000 0.453 219 E N 1.048 121.257 120.200 0.016 0.000 2.176 219 E HA 0.466 4.818 4.350 0.003 0.000 0.267 219 E C -1.366 175.240 176.600 0.010 0.000 0.893 219 E CA -0.928 55.479 56.400 0.013 0.000 0.761 219 E CB 1.553 31.262 29.700 0.015 0.000 1.133 219 E HN 0.290 nan 8.360 nan 0.000 0.409 220 V N 6.019 125.938 119.914 0.008 0.000 2.435 220 V HA 0.503 4.625 4.120 0.003 0.000 0.290 220 V C 0.151 176.248 176.094 0.006 0.000 1.030 220 V CA -0.589 61.715 62.300 0.007 0.000 0.881 220 V CB 1.057 32.884 31.823 0.006 0.000 0.983 220 V HN 0.760 nan 8.190 nan 0.000 0.445 221 M N 1.952 121.556 119.600 0.006 0.000 2.531 221 M HA 0.629 5.111 4.480 0.003 0.000 0.286 221 M C -0.715 175.588 176.300 0.005 0.000 1.232 221 M CA -0.467 54.836 55.300 0.005 0.000 0.877 221 M CB 2.305 34.908 32.600 0.006 0.000 1.726 221 M HN 0.363 nan 8.290 nan 0.000 0.463 222 T N 2.248 116.805 114.554 0.004 0.000 2.851 222 T HA 0.332 4.684 4.350 0.003 0.000 0.298 222 T C -0.379 174.324 174.700 0.004 0.000 0.977 222 T CA -0.195 61.907 62.100 0.003 0.000 1.126 222 T CB 0.498 69.367 68.868 0.003 0.000 0.916 222 T HN 0.493 nan 8.240 nan 0.000 0.529 223 K N 2.103 122.506 120.400 0.004 0.000 2.207 223 K HA 0.386 4.707 4.320 0.003 0.000 0.255 223 K C -0.126 176.476 176.600 0.003 0.000 0.941 223 K CA -0.760 55.529 56.287 0.004 0.000 0.825 223 K CB 1.885 34.387 32.500 0.004 0.000 1.119 223 K HN 0.551 nan 8.250 nan 0.000 0.430 224 E N 2.207 122.409 120.200 0.003 0.000 2.349 224 E HA 0.267 4.619 4.350 0.003 0.000 0.265 224 E C -0.992 175.610 176.600 0.003 0.000 1.064 224 E CA -0.357 56.044 56.400 0.003 0.000 0.886 224 E CB 0.708 30.410 29.700 0.003 0.000 1.036 224 E HN 0.343 nan 8.360 nan 0.000 0.413 225 I N 3.789 124.361 120.570 0.002 0.000 2.406 225 I HA 0.274 4.446 4.170 0.003 0.000 0.290 225 I C 0.550 176.668 176.117 0.002 0.000 0.999 225 I CA -0.537 60.764 61.300 0.002 0.000 1.124 225 I CB 1.738 39.739 38.000 0.002 0.000 1.289 225 I HN 0.527 nan 8.210 nan 0.000 0.441 226 K N 5.734 126.135 120.400 0.002 0.000 2.358 226 K HA 0.502 4.824 4.320 0.003 0.000 0.200 226 K C -0.602 175.999 176.600 0.002 0.000 1.030 226 K CA 0.233 56.522 56.287 0.002 0.000 1.097 226 K CB 0.749 33.251 32.500 0.002 0.000 0.862 226 K HN 0.476 nan 8.250 nan 0.000 0.534 227 L N 1.169 122.393 121.223 0.002 0.000 2.672 227 L HA 0.272 4.614 4.340 0.003 0.000 0.256 227 L C -2.523 174.348 176.870 0.002 0.000 0.946 227 L CA -1.774 53.067 54.840 0.002 0.000 0.889 227 L CB 1.948 44.008 42.059 0.002 0.000 1.441 227 L HN -0.047 nan 8.230 nan 0.000 0.418 228 P HA 0.069 nan 4.420 nan 0.000 0.273 228 P C 0.290 177.591 177.300 0.001 0.000 1.250 228 P CA -0.223 62.878 63.100 0.001 0.000 0.793 228 P CB 1.016 32.717 31.700 0.001 0.000 1.011 229 T N -1.112 113.443 114.554 0.001 0.000 2.951 229 T HA -0.075 4.277 4.350 0.003 0.000 0.268 229 T C 0.660 175.360 174.700 0.001 0.000 1.073 229 T CA 0.497 62.598 62.100 0.001 0.000 1.134 229 T CB -0.670 68.198 68.868 0.001 0.000 0.884 229 T HN 0.616 nan 8.240 nan 0.000 0.479 230 E N 2.090 122.290 120.200 0.001 0.000 2.037 230 E HA 0.086 4.438 4.350 0.003 0.000 0.253 230 E C 0.401 177.002 176.600 0.001 0.000 1.265 230 E CA -0.066 56.335 56.400 0.001 0.000 0.972 230 E CB -0.668 29.032 29.700 0.001 0.000 1.054 230 E HN 0.449 nan 8.360 nan 0.000 0.432 231 M N 0.947 120.548 119.600 0.001 0.000 2.703 231 M HA -0.229 4.253 4.480 0.003 0.000 0.186 231 M C -0.473 175.827 176.300 0.001 0.000 0.582 231 M CA 1.042 56.343 55.300 0.001 0.000 0.578 231 M CB -0.758 31.843 32.600 0.001 0.000 2.115 231 M HN 0.509 nan 8.290 nan 0.000 0.611 232 E N 0.107 120.308 120.200 0.001 0.000 3.012 232 E HA 0.387 4.739 4.350 0.003 0.000 0.228 232 E C 1.100 177.700 176.600 0.001 0.000 1.184 232 E CA 0.282 56.683 56.400 0.001 0.000 1.407 232 E CB 0.588 30.289 29.700 0.001 0.000 1.438 232 E HN 0.534 nan 8.360 nan 0.000 0.435 233 G N 0.818 109.619 108.800 0.001 0.000 3.690 233 G HA2 0.057 4.019 3.960 0.003 0.000 0.283 233 G HA3 0.057 4.019 3.960 0.003 0.000 0.283 233 G C 0.646 175.547 174.900 0.002 0.000 1.057 233 G CA -0.168 44.933 45.100 0.001 0.000 0.821 233 G HN 0.021 nan 8.290 nan 0.000 0.526 234 K N 0.170 120.571 120.400 0.001 0.000 2.627 234 K HA 0.488 4.810 4.320 0.003 0.000 0.269 234 K C -0.030 176.571 176.600 0.002 0.000 1.029 234 K CA -0.554 55.733 56.287 0.001 0.000 1.026 234 K CB 0.560 33.060 32.500 0.001 0.000 1.350 234 K HN -0.128 nan 8.250 nan 0.000 0.506 235 K N 1.460 121.861 120.400 0.002 0.000 2.156 235 K HA 0.369 4.691 4.320 0.003 0.000 0.254 235 K C -0.375 176.227 176.600 0.002 0.000 0.950 235 K CA -0.542 55.746 56.287 0.002 0.000 0.849 235 K CB 1.646 34.147 32.500 0.002 0.000 1.100 235 K HN 0.685 nan 8.250 nan 0.000 0.434 236 M N -0.991 118.610 119.600 0.002 0.000 2.433 236 M HA 0.609 5.091 4.480 0.003 0.000 0.290 236 M C -1.039 175.263 176.300 0.002 0.000 1.173 236 M CA -0.953 54.348 55.300 0.002 0.000 0.905 236 M CB 2.284 34.885 32.600 0.002 0.000 1.692 236 M HN 0.466 nan 8.290 nan 0.000 0.462 237 A N 2.239 125.061 122.820 0.002 0.000 2.388 237 A HA 0.674 4.996 4.320 0.003 0.000 0.257 237 A C -0.105 177.481 177.584 0.003 0.000 1.095 237 A CA -0.479 51.560 52.037 0.003 0.000 0.791 237 A CB 0.299 19.301 19.000 0.003 0.000 1.029 237 A HN 1.449 nan 8.150 nan 0.000 0.489 238 V N 0.611 120.528 119.914 0.004 0.000 2.524 238 V HA 0.661 4.783 4.120 0.003 0.000 0.297 238 V C -0.073 176.025 176.094 0.006 0.000 1.035 238 V CA -0.144 62.159 62.300 0.005 0.000 0.867 238 V CB 0.750 32.575 31.823 0.005 0.000 1.004 238 V HN 1.062 nan 8.190 nan 0.000 0.426 239 T N 1.723 116.281 114.554 0.006 0.000 2.729 239 T HA 0.451 4.803 4.350 0.003 0.000 0.296 239 T C 0.053 174.758 174.700 0.009 0.000 0.928 239 T CA -0.495 61.609 62.100 0.008 0.000 1.045 239 T CB 1.091 69.963 68.868 0.008 0.000 0.902 239 T HN 0.819 nan 8.240 nan 0.000 0.500 240 R N 3.447 123.954 120.500 0.010 0.000 2.280 240 R HA 0.248 4.590 4.340 0.003 0.000 0.326 240 R C -0.305 176.004 176.300 0.015 0.000 1.080 240 R CA -0.274 55.833 56.100 0.012 0.000 1.002 240 R CB 0.589 30.897 30.300 0.012 0.000 1.136 240 R HN 0.823 nan 8.270 nan 0.000 0.509 241 T N 4.411 118.974 114.554 0.015 0.000 2.806 241 T HA 0.435 4.787 4.350 0.003 0.000 0.290 241 T C -0.294 174.419 174.700 0.022 0.000 0.966 241 T CA -0.624 61.488 62.100 0.020 0.000 1.060 241 T CB 0.275 69.153 68.868 0.018 0.000 0.927 241 T HN 0.681 nan 8.240 nan 0.000 0.485 242 R N 2.637 123.157 120.500 0.034 0.000 2.532 242 R HA 0.500 4.842 4.340 0.003 0.000 0.297 242 R C -0.865 175.478 176.300 0.071 0.000 0.984 242 R CA -0.893 55.232 56.100 0.041 0.000 0.884 242 R CB 0.759 31.085 30.300 0.043 0.000 1.182 242 R HN 0.429 nan 8.270 nan 0.000 0.442 243 T N 3.497 118.096 114.554 0.076 0.000 2.799 243 T HA 0.168 4.520 4.350 0.003 0.000 0.296 243 T C -0.281 174.618 174.700 0.332 0.000 0.947 243 T CA -0.137 62.059 62.100 0.160 0.000 1.141 243 T CB 0.301 69.212 68.868 0.072 0.000 0.891 243 T HN 0.424 nan 8.240 nan 0.000 0.533 244 K N 3.840 124.445 120.400 0.342 0.000 2.340 244 K HA 0.491 4.813 4.320 0.003 0.000 0.244 244 K C -2.763 173.880 176.600 0.072 0.000 0.973 244 K CA -2.423 54.030 56.287 0.276 0.000 0.828 244 K CB 1.959 34.523 32.500 0.106 0.000 1.226 244 K HN 0.259 nan 8.250 nan 0.000 0.437 245 P HA 0.072 nan 4.420 nan 0.000 0.292 245 P C -0.654 176.472 177.300 -0.291 0.000 1.326 245 P CA -0.476 62.265 63.100 -0.597 0.000 0.787 245 P CB 0.846 32.029 31.700 -0.861 0.000 0.903 246 V N 2.120 121.901 119.914 -0.222 0.000 2.435 246 V HA 0.567 4.689 4.120 0.003 0.000 0.290 246 V C -2.707 173.286 176.094 -0.167 0.000 1.030 246 V CA -3.247 58.965 62.300 -0.146 0.000 0.881 246 V CB 1.226 32.998 31.823 -0.083 0.000 0.983 246 V HN 0.233 nan 8.190 nan 0.000 0.445 247 P HA 0.453 nan 4.420 nan 0.000 0.268 247 P C -0.894 176.236 177.300 -0.282 0.000 1.205 247 P CA 0.130 63.087 63.100 -0.238 0.000 0.771 247 P CB 0.446 32.035 31.700 -0.185 0.000 0.858 248 L N 3.416 124.391 121.223 -0.413 0.000 2.516 248 L HA 0.268 4.610 4.340 0.003 0.000 0.267 248 L C -0.461 176.162 176.870 -0.412 0.000 0.957 248 L CA -0.516 54.146 54.840 -0.297 0.000 0.860 248 L CB 1.720 43.714 42.059 -0.108 0.000 1.265 248 L HN 0.489 nan 8.230 nan 0.000 0.403 249 H N 1.632 120.668 119.070 -0.056 0.000 2.508 249 H HA 0.334 4.891 4.556 0.003 0.000 0.224 249 H C 0.011 175.302 175.328 -0.062 0.000 1.723 249 H CA -0.567 55.442 56.048 -0.066 0.000 1.251 249 H CB 0.135 29.848 29.762 -0.083 0.000 1.627 249 H HN 0.597 nan 8.280 nan 0.000 0.543 250 C N -1.427 117.857 119.300 -0.026 0.000 2.710 250 C HA 0.582 5.044 4.460 0.003 0.000 0.367 250 C C 0.304 175.216 174.990 -0.130 0.000 1.315 250 C CA -1.251 57.742 59.018 -0.041 0.000 1.764 250 C CB 1.516 29.262 27.740 0.010 0.000 2.182 250 C HN 0.532 nan 8.230 nan 0.000 0.491 251 D N -0.075 120.267 120.400 -0.098 0.000 2.351 251 D HA 0.447 5.089 4.640 0.003 0.000 0.251 251 D C 0.737 176.889 176.300 -0.246 0.000 1.137 251 D CA -0.330 53.588 54.000 -0.137 0.000 0.879 251 D CB 0.438 41.199 40.800 -0.065 0.000 1.181 251 D HN 0.637 nan 8.370 nan 0.000 0.448 252 I N 0.863 121.226 120.570 -0.345 0.000 4.240 252 I HA 0.227 4.399 4.170 0.003 0.000 0.331 252 I C 0.894 176.964 176.117 -0.079 0.000 1.381 252 I CA -0.360 60.666 61.300 -0.456 0.000 1.136 252 I CB 0.130 37.660 38.000 -0.784 0.000 1.137 252 I HN 0.317 nan 8.210 nan 0.000 0.411 253 I N 2.168 122.700 120.570 -0.063 0.000 2.333 253 I HA 0.122 4.294 4.170 0.003 0.000 0.246 253 I C 1.874 178.051 176.117 0.099 0.000 1.106 253 I CA 0.668 61.979 61.300 0.018 0.000 1.411 253 I CB -0.495 37.481 38.000 -0.040 0.000 1.082 253 I HN 0.328 nan 8.210 nan 0.000 0.420 254 G N 0.425 109.269 108.800 0.074 0.000 2.606 254 G HA2 0.025 3.987 3.960 0.003 0.000 0.252 254 G HA3 0.025 3.987 3.960 0.003 0.000 0.252 254 G C -0.171 174.857 174.900 0.214 0.000 1.206 254 G CA -0.212 44.950 45.100 0.104 0.000 0.861 254 G HN 0.144 nan 8.290 nan 0.000 0.561 255 D N 0.292 120.809 120.400 0.194 0.000 2.347 255 D HA 0.066 4.708 4.640 0.003 0.000 0.215 255 D C 2.453 178.871 176.300 0.196 0.000 0.976 255 D CA 0.893 55.053 54.000 0.268 0.000 0.884 255 D CB 0.082 40.979 40.800 0.162 0.000 0.915 255 D HN 0.389 nan 8.370 nan 0.000 0.526 256 A N 0.335 123.225 122.820 0.117 0.000 1.917 256 A HA -0.220 4.102 4.320 0.003 0.000 0.219 256 A C 1.965 179.563 177.584 0.023 0.000 1.182 256 A CA 1.051 53.121 52.037 0.056 0.000 0.633 256 A CB -0.946 18.079 19.000 0.042 0.000 0.819 256 A HN 0.324 nan 8.150 nan 0.000 0.448 257 F N -1.140 118.725 119.950 -0.141 0.000 2.163 257 F HA -0.090 4.437 4.527 0.000 0.000 0.297 257 F C 1.825 177.444 175.800 -0.301 0.000 1.094 257 F CA 1.445 59.279 58.000 -0.277 0.000 1.290 257 F CB -0.324 38.364 39.000 -0.519 0.000 1.017 257 F HN 0.385 nan 8.300 nan 0.000 0.483 258 W N 0.560 121.916 121.300 0.094 0.000 2.584 258 W HA -0.015 4.643 4.660 -0.003 0.000 0.264 258 W C 2.156 178.632 176.519 -0.071 0.000 1.264 258 W CA 0.202 57.552 57.345 0.009 0.000 1.306 258 W CB -0.257 29.242 29.460 0.065 0.000 1.110 258 W HN -0.255 nan 8.180 nan 0.000 0.606 259 K N 0.503 120.945 120.400 0.070 0.000 2.076 259 K HA -0.117 4.205 4.320 0.003 0.000 0.204 259 K C 1.727 178.246 176.600 -0.135 0.000 1.051 259 K CA 1.313 57.600 56.287 0.000 0.000 0.949 259 K CB -0.448 32.055 32.500 0.004 0.000 0.726 259 K HN 0.130 nan 8.250 nan 0.000 0.443 260 E N 0.580 120.606 120.200 -0.289 0.000 2.153 260 E HA -0.137 4.215 4.350 0.003 0.000 0.194 260 E C -0.012 176.114 176.600 -0.789 0.000 0.988 260 E CA 1.183 57.252 56.400 -0.552 0.000 0.811 260 E CB 0.166 29.453 29.700 -0.688 0.000 0.746 260 E HN 0.277 nan 8.360 nan 0.000 0.466 261 H N -0.558 118.300 119.070 -0.353 0.000 2.423 261 H HA 0.181 4.739 4.556 0.004 0.000 0.237 261 H C -2.010 173.262 175.328 -0.094 0.000 1.391 261 H CA -1.525 54.351 56.048 -0.287 0.000 1.453 261 H CB 1.266 30.704 29.762 -0.539 0.000 1.484 261 H HN 0.242 nan 8.280 nan 0.000 0.505 262 P HA -0.074 nan 4.420 nan 0.000 0.241 262 P C 1.210 178.594 177.300 0.140 0.000 1.191 262 P CA 0.562 63.733 63.100 0.118 0.000 0.771 262 P CB 0.528 32.268 31.700 0.067 0.000 0.929 263 E N 0.804 121.082 120.200 0.129 0.000 2.347 263 E HA -0.080 4.272 4.350 0.003 0.000 0.196 263 E C 1.822 178.534 176.600 0.187 0.000 1.008 263 E CA 0.512 56.993 56.400 0.135 0.000 0.852 263 E CB -1.059 28.708 29.700 0.111 0.000 0.783 263 E HN 0.327 nan 8.360 nan 0.000 0.505 264 I N 0.558 121.264 120.570 0.228 0.000 2.252 264 I HA -0.200 3.972 4.170 0.003 0.000 0.245 264 I C 2.402 178.713 176.117 0.324 0.000 1.102 264 I CA 0.991 62.460 61.300 0.282 0.000 1.385 264 I CB -0.176 38.020 38.000 0.326 0.000 1.064 264 I HN 0.038 nan 8.210 nan 0.000 0.414 265 L N -0.352 121.041 121.223 0.284 0.000 2.408 265 L HA 0.054 4.396 4.340 0.003 0.000 0.215 265 L C 0.564 177.622 176.870 0.314 0.000 1.081 265 L CA 0.471 55.489 54.840 0.295 0.000 0.840 265 L CB -0.068 42.051 42.059 0.100 0.000 1.002 265 L HN 0.134 nan 8.230 nan 0.000 0.468 266 D N 0.618 121.145 120.400 0.212 0.000 2.706 266 D HA 0.068 4.710 4.640 0.003 0.000 0.236 266 D C 0.508 176.881 176.300 0.123 0.000 1.231 266 D CA 0.192 54.281 54.000 0.148 0.000 0.828 266 D CB 0.492 41.356 40.800 0.106 0.000 1.015 266 D HN 0.204 nan 8.370 nan 0.000 0.484 267 E N 0.000 120.289 120.200 0.149 0.000 2.725 267 E HA 0.000 4.352 4.350 0.003 0.000 0.291 267 E CA 0.000 56.459 56.400 0.098 0.000 0.976 267 E CB 0.000 29.777 29.700 0.128 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440