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 1h26_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.620 174.600 0.033 0.000 1.055 0 S CA 0.000 58.214 58.200 0.023 0.000 1.107 0 S CB 0.000 63.223 63.200 0.038 0.000 0.593 1 M N 2.682 122.285 119.600 0.005 0.000 2.495 1 M HA 0.255 4.735 4.480 -0.000 0.000 0.237 1 M C 1.579 177.897 176.300 0.029 0.000 1.131 1 M CA 0.490 55.797 55.300 0.013 0.000 1.032 1 M CB -0.771 31.720 32.600 -0.182 0.000 1.513 1 M HN 0.559 nan 8.290 nan 0.000 0.488 2 E N 1.507 121.702 120.200 -0.008 0.000 2.187 2 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 2 E C 0.826 177.381 176.600 -0.076 0.000 1.004 2 E CA 1.473 57.853 56.400 -0.034 0.000 0.813 2 E CB -0.004 29.674 29.700 -0.037 0.000 0.736 2 E HN 0.429 nan 8.360 nan 0.000 0.468 3 N N -0.395 118.218 118.700 -0.145 0.000 2.521 3 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 3 N C -0.667 174.574 175.510 -0.448 0.000 1.146 3 N CA 0.484 53.340 53.050 -0.325 0.000 0.893 3 N CB 0.016 38.238 38.487 -0.443 0.000 0.975 3 N HN 0.077 nan 8.380 nan 0.000 0.451 4 F N 0.528 120.419 119.950 -0.098 0.000 2.436 4 F HA 0.355 4.882 4.527 -0.000 0.000 0.340 4 F C 0.522 176.261 175.800 -0.102 0.000 1.113 4 F CA -0.965 56.973 58.000 -0.103 0.000 1.022 4 F CB 1.539 40.457 39.000 -0.136 0.000 1.128 4 F HN -0.279 nan 8.300 nan 0.000 0.466 5 Q N 2.889 122.750 119.800 0.102 0.000 2.307 5 Q HA 0.377 4.717 4.340 -0.000 0.000 0.262 5 Q C -0.921 175.089 176.000 0.018 0.000 0.961 5 Q CA -0.866 54.953 55.803 0.027 0.000 0.882 5 Q CB 1.147 29.883 28.738 -0.002 0.000 1.264 5 Q HN 0.387 nan 8.270 nan 0.000 0.446 6 K N 1.721 122.103 120.400 -0.031 0.000 2.401 6 K HA 0.090 4.410 4.320 -0.000 0.000 0.278 6 K C -0.016 176.576 176.600 -0.013 0.000 1.018 6 K CA 0.143 56.400 56.287 -0.050 0.000 0.981 6 K CB 0.871 33.289 32.500 -0.135 0.000 0.933 6 K HN 0.511 nan 8.250 nan 0.000 0.477 7 V N 1.864 121.783 119.914 0.009 0.000 2.911 7 V HA 0.096 4.216 4.120 -0.000 0.000 0.237 7 V C 0.032 176.147 176.094 0.035 0.000 1.156 7 V CA 0.794 63.096 62.300 0.003 0.000 1.180 7 V CB -0.102 31.700 31.823 -0.035 0.000 0.932 7 V HN 0.976 nan 8.190 nan 0.000 0.483 8 E N -0.963 119.287 120.200 0.084 0.000 2.411 8 E HA 0.242 4.592 4.350 -0.000 0.000 0.279 8 E C -1.488 175.237 176.600 0.209 0.000 1.132 8 E CA -0.869 55.606 56.400 0.125 0.000 0.876 8 E CB 1.129 30.875 29.700 0.077 0.000 1.335 8 E HN -0.043 nan 8.360 nan 0.000 0.436 9 K N 1.307 121.815 120.400 0.181 0.000 2.322 9 K HA 0.295 4.615 4.320 -0.000 0.000 0.283 9 K C 0.483 177.107 176.600 0.040 0.000 1.042 9 K CA 0.032 56.375 56.287 0.093 0.000 0.958 9 K CB 0.810 33.328 32.500 0.029 0.000 0.984 9 K HN 0.420 nan 8.250 nan 0.000 0.473 10 I N 0.965 121.539 120.570 0.007 0.000 2.522 10 I HA 0.049 4.219 4.170 -0.000 0.000 0.240 10 I C 1.241 177.341 176.117 -0.028 0.000 1.078 10 I CA 0.537 61.853 61.300 0.026 0.000 1.422 10 I CB 0.322 38.364 38.000 0.070 0.000 1.188 10 I HN 0.712 nan 8.210 nan 0.000 0.442 11 G N -0.179 108.579 108.800 -0.069 0.000 2.749 11 G HA2 0.488 4.448 3.960 -0.000 0.000 0.300 11 G HA3 0.488 4.448 3.960 -0.000 0.000 0.300 11 G C -1.574 173.261 174.900 -0.108 0.000 1.352 11 G CA -0.213 44.840 45.100 -0.079 0.000 0.789 11 G HN 0.106 nan 8.290 nan 0.000 0.509 12 E N -0.782 119.363 120.200 -0.091 0.000 2.432 12 E HA 0.526 4.876 4.350 -0.000 0.000 0.272 12 E C -0.697 175.853 176.600 -0.084 0.000 0.937 12 E CA -0.701 55.646 56.400 -0.089 0.000 0.812 12 E CB 1.009 30.657 29.700 -0.086 0.000 1.377 12 E HN 0.844 nan 8.360 nan 0.000 0.399 13 G N 2.092 110.842 108.800 -0.083 0.000 2.683 13 G HA2 0.496 4.456 3.960 -0.000 0.000 0.299 13 G HA3 0.496 4.456 3.960 -0.000 0.000 0.299 13 G C 0.406 175.218 174.900 -0.148 0.000 1.432 13 G CA 0.160 45.195 45.100 -0.108 0.000 0.978 13 G HN 0.520 nan 8.290 nan 0.000 0.513 14 T N 0.171 114.585 114.554 -0.233 0.000 11.472 14 T HA -0.253 4.097 4.350 -0.000 0.000 0.387 14 T C 0.351 174.594 174.700 -0.761 0.000 1.670 14 T CA 1.982 63.792 62.100 -0.483 0.000 2.698 14 T CB -1.727 66.820 68.868 -0.535 0.000 2.581 14 T HN 0.816 nan 8.240 nan 0.000 0.809 15 Y N 0.158 120.436 120.300 -0.036 0.000 2.609 15 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 15 Y C 0.900 176.772 175.900 -0.047 0.000 1.058 15 Y CA -0.918 57.163 58.100 -0.033 0.000 1.055 15 Y CB 0.905 39.355 38.460 -0.017 0.000 1.292 15 Y HN 0.265 nan 8.280 nan 0.000 0.476 16 G N 0.416 109.283 108.800 0.113 0.000 2.414 16 G HA2 0.295 4.255 3.960 -0.000 0.000 0.236 16 G HA3 0.295 4.255 3.960 -0.000 0.000 0.236 16 G C -0.466 174.425 174.900 -0.015 0.000 1.293 16 G CA -0.262 44.853 45.100 0.025 0.000 0.869 16 G HN 0.736 nan 8.290 nan 0.000 0.556 17 V N 0.409 120.264 119.914 -0.098 0.000 3.945 17 V HA -0.222 3.898 4.120 -0.000 0.000 0.536 17 V C 0.558 176.482 176.094 -0.283 0.000 0.825 17 V CA 0.552 62.680 62.300 -0.287 0.000 2.088 17 V CB -0.901 30.657 31.823 -0.441 0.000 2.425 17 V HN 0.659 nan 8.190 nan 0.000 0.520 18 V N 6.947 126.674 119.914 -0.312 0.000 2.409 18 V HA 0.590 4.709 4.120 -0.000 0.000 0.291 18 V C -0.370 175.555 176.094 -0.280 0.000 1.020 18 V CA -0.551 61.647 62.300 -0.170 0.000 0.848 18 V CB 1.773 33.565 31.823 -0.051 0.000 0.990 18 V HN 0.687 nan 8.190 nan 0.000 0.430 19 Y N 2.456 122.811 120.300 0.092 0.000 2.534 19 Y HA 0.551 5.101 4.550 -0.000 0.000 0.329 19 Y C 0.305 176.264 175.900 0.097 0.000 1.154 19 Y CA -0.984 57.166 58.100 0.083 0.000 1.192 19 Y CB 1.332 39.834 38.460 0.069 0.000 1.275 19 Y HN 0.406 nan 8.280 nan 0.000 0.491 20 K N 1.453 122.015 120.400 0.269 0.000 2.213 20 K HA 0.820 5.140 4.320 -0.000 0.000 0.270 20 K C -1.219 175.424 176.600 0.073 0.000 1.002 20 K CA -0.297 56.071 56.287 0.136 0.000 0.868 20 K CB 0.748 33.260 32.500 0.019 0.000 1.093 20 K HN 0.867 nan 8.250 nan 0.000 0.454 21 A N 3.681 126.527 122.820 0.043 0.000 2.564 21 A HA 0.674 4.994 4.320 -0.000 0.000 0.288 21 A C -1.501 176.132 177.584 0.082 0.000 1.164 21 A CA -0.977 51.095 52.037 0.058 0.000 0.712 21 A CB 1.448 20.487 19.000 0.065 0.000 1.303 21 A HN 0.867 nan 8.150 nan 0.000 0.418 22 R N 1.217 121.793 120.500 0.127 0.000 2.538 22 R HA 0.372 4.712 4.340 -0.000 0.000 0.292 22 R C -1.378 174.963 176.300 0.069 0.000 1.008 22 R CA -0.600 55.553 56.100 0.089 0.000 0.896 22 R CB 1.261 31.561 30.300 -0.001 0.000 1.187 22 R HN 0.684 nan 8.270 nan 0.000 0.440 23 N N 3.541 122.239 118.700 -0.003 0.000 2.431 23 N HA 0.004 4.744 4.740 -0.000 0.000 0.265 23 N C -0.117 175.281 175.510 -0.186 0.000 1.184 23 N CA 0.191 53.071 53.050 -0.283 0.000 0.943 23 N CB 1.118 39.441 38.487 -0.273 0.000 1.080 23 N HN 0.728 nan 8.380 nan 0.000 0.477 24 K N 3.340 123.617 120.400 -0.205 0.000 2.288 24 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 24 K C 1.464 177.994 176.600 -0.116 0.000 1.048 24 K CA 0.899 57.110 56.287 -0.128 0.000 0.956 24 K CB 0.331 32.764 32.500 -0.112 0.000 0.746 24 K HN 0.481 nan 8.250 nan 0.000 0.461 25 L N 0.530 121.665 121.223 -0.147 0.000 2.249 25 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 25 L C 2.256 179.073 176.870 -0.089 0.000 1.090 25 L CA 1.099 55.872 54.840 -0.111 0.000 0.802 25 L CB -0.257 41.729 42.059 -0.122 0.000 0.947 25 L HN 0.285 nan 8.230 nan 0.000 0.453 26 T N -4.879 109.617 114.554 -0.097 0.000 3.014 26 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 26 T C 1.546 176.220 174.700 -0.044 0.000 1.060 26 T CA 0.509 62.571 62.100 -0.063 0.000 1.040 26 T CB 0.812 69.646 68.868 -0.057 0.000 0.971 26 T HN 0.356 nan 8.240 nan 0.000 0.497 27 G N 1.642 110.412 108.800 -0.050 0.000 2.205 27 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 27 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 27 G C -0.085 174.808 174.900 -0.011 0.000 0.980 27 G CA 0.333 45.415 45.100 -0.031 0.000 0.632 27 G HN 0.863 nan 8.290 nan 0.000 0.533 28 E N 0.460 120.661 120.200 0.002 0.000 2.414 28 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 28 E C 0.278 176.914 176.600 0.060 0.000 1.000 28 E CA -0.244 56.180 56.400 0.041 0.000 0.914 28 E CB 0.597 30.335 29.700 0.063 0.000 0.948 28 E HN 0.205 nan 8.360 nan 0.000 0.444 29 V N 5.662 125.611 119.914 0.058 0.000 2.439 29 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 29 V C 0.241 176.412 176.094 0.128 0.000 1.039 29 V CA -0.485 61.823 62.300 0.013 0.000 0.913 29 V CB 0.985 32.721 31.823 -0.144 0.000 0.983 29 V HN 0.576 nan 8.190 nan 0.000 0.460 30 V N 1.662 121.662 119.914 0.143 0.000 3.141 30 V HA 1.036 5.156 4.120 -0.000 0.000 0.312 30 V C -0.197 176.055 176.094 0.264 0.000 1.157 30 V CA -0.977 61.462 62.300 0.231 0.000 1.041 30 V CB 2.109 34.048 31.823 0.194 0.000 1.071 30 V HN 1.100 nan 8.190 nan 0.000 0.441 31 A N 2.919 125.928 122.820 0.314 0.000 2.273 31 A HA 0.833 5.153 4.320 -0.000 0.000 0.315 31 A C -0.671 177.066 177.584 0.255 0.000 1.256 31 A CA -0.596 51.622 52.037 0.302 0.000 0.851 31 A CB 0.391 19.565 19.000 0.289 0.000 1.172 31 A HN 0.949 nan 8.150 nan 0.000 0.508 32 L N 2.607 123.955 121.223 0.208 0.000 2.280 32 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 32 L C 0.297 177.346 176.870 0.299 0.000 1.023 32 L CA -0.387 54.568 54.840 0.191 0.000 0.819 32 L CB 1.568 43.684 42.059 0.094 0.000 1.212 32 L HN 0.704 nan 8.230 nan 0.000 0.420 33 K N 4.406 124.977 120.400 0.285 0.000 2.281 33 K HA 0.230 4.550 4.320 -0.000 0.000 0.272 33 K C -0.493 176.188 176.600 0.135 0.000 1.048 33 K CA -0.632 55.785 56.287 0.217 0.000 0.898 33 K CB 0.860 33.524 32.500 0.274 0.000 1.128 33 K HN 0.303 nan 8.250 nan 0.000 0.460 34 K N 6.031 126.486 120.400 0.093 0.000 2.211 34 K HA 0.289 4.609 4.320 -0.000 0.000 0.275 34 K C -0.981 175.537 176.600 -0.137 0.000 1.024 34 K CA -0.389 55.803 56.287 -0.158 0.000 0.887 34 K CB 0.618 33.102 32.500 -0.027 0.000 1.084 34 K HN 0.649 nan 8.250 nan 0.000 0.463 35 I N 5.085 125.520 120.570 -0.226 0.000 2.448 35 I HA 0.295 4.465 4.170 -0.000 0.000 0.281 35 I C 0.251 176.287 176.117 -0.135 0.000 1.027 35 I CA -0.702 60.517 61.300 -0.135 0.000 1.111 35 I CB 1.676 39.569 38.000 -0.178 0.000 1.236 35 I HN 0.406 nan 8.210 nan 0.000 0.452 36 R N 4.845 125.301 120.500 -0.074 0.000 2.490 36 R HA 0.360 4.700 4.340 -0.000 0.000 0.280 36 R C 0.702 176.984 176.300 -0.029 0.000 1.077 36 R CA -0.110 55.957 56.100 -0.056 0.000 1.065 36 R CB 1.133 31.417 30.300 -0.026 0.000 1.003 36 R HN 0.663 nan 8.270 nan 0.000 0.470 37 L N 1.259 122.470 121.223 -0.020 0.000 2.253 37 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 37 L C -0.004 176.870 176.870 0.008 0.000 1.078 37 L CA -0.129 54.711 54.840 -0.001 0.000 0.805 37 L CB -0.198 41.870 42.059 0.014 0.000 0.963 37 L HN 0.630 nan 8.230 nan 0.000 0.459 38 D N 0.812 121.216 120.400 0.007 0.000 3.269 38 D HA -0.182 4.458 4.640 -0.000 0.000 0.103 38 D C 1.163 177.471 176.300 0.012 0.000 0.912 38 D CA 0.982 54.988 54.000 0.010 0.000 0.458 38 D CB 0.328 41.133 40.800 0.009 0.000 0.932 38 D HN 0.155 nan 8.370 nan 0.000 0.420 39 T N 2.114 116.675 114.554 0.012 0.000 2.674 39 T HA -0.191 4.159 4.350 -0.000 0.000 0.265 39 T C 1.264 175.971 174.700 0.010 0.000 1.039 39 T CA 1.496 63.603 62.100 0.011 0.000 1.150 39 T CB -0.134 68.739 68.868 0.008 0.000 0.864 39 T HN 0.447 nan 8.240 nan 0.000 0.427 40 E N 1.167 121.373 120.200 0.009 0.000 2.527 40 E HA 0.048 4.398 4.350 -0.000 0.000 0.204 40 E C 1.174 177.779 176.600 0.009 0.000 1.132 40 E CA 0.518 56.923 56.400 0.008 0.000 0.905 40 E CB -0.405 29.299 29.700 0.007 0.000 0.875 40 E HN 0.488 nan 8.360 nan 0.000 0.548 41 T N -0.912 113.648 114.554 0.010 0.000 2.639 41 T HA 0.165 4.514 4.350 -0.000 0.000 0.156 41 T C 0.668 175.375 174.700 0.013 0.000 0.817 41 T CA -0.469 61.638 62.100 0.011 0.000 0.914 41 T CB 0.237 69.112 68.868 0.012 0.000 2.461 41 T HN -0.135 nan 8.240 nan 0.000 0.367 42 E N 0.467 120.676 120.200 0.015 0.000 2.601 42 E HA 0.392 4.742 4.350 -0.000 0.000 0.219 42 E C 0.968 177.579 176.600 0.019 0.000 0.964 42 E CA 0.493 56.903 56.400 0.017 0.000 1.050 42 E CB 0.789 30.500 29.700 0.018 0.000 1.068 42 E HN 0.751 nan 8.360 nan 0.000 0.496 43 G N 1.105 109.916 108.800 0.019 0.000 2.552 43 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.265 43 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.265 43 G C 0.080 174.993 174.900 0.021 0.000 1.234 43 G CA -0.091 45.022 45.100 0.022 0.000 0.944 43 G HN 0.086 nan 8.290 nan 0.000 0.568 44 V N 3.288 123.215 119.914 0.022 0.000 2.479 44 V HA 0.376 4.496 4.120 -0.000 0.000 0.281 44 V C -1.293 174.807 176.094 0.010 0.000 1.031 44 V CA -0.366 61.938 62.300 0.008 0.000 1.038 44 V CB 0.788 32.612 31.823 0.002 0.000 0.981 44 V HN 0.651 nan 8.190 nan 0.000 0.478 45 P HA 0.096 nan 4.420 nan 0.000 0.268 45 P C 1.000 178.328 177.300 0.048 0.000 1.205 45 P CA -0.019 63.109 63.100 0.047 0.000 0.771 45 P CB 0.648 32.403 31.700 0.092 0.000 0.858 46 S N 1.302 117.039 115.700 0.061 0.000 2.383 46 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 46 S C 1.698 176.353 174.600 0.091 0.000 1.030 46 S CA 1.946 60.181 58.200 0.059 0.000 1.002 46 S CB -1.824 61.408 63.200 0.053 0.000 0.829 46 S HN 0.619 nan 8.310 nan 0.000 0.467 47 T N 0.166 114.825 114.554 0.175 0.000 2.788 47 T HA 0.159 4.509 4.350 -0.000 0.000 0.268 47 T C 1.994 176.826 174.700 0.221 0.000 1.044 47 T CA 1.117 63.405 62.100 0.313 0.000 1.139 47 T CB -0.867 68.346 68.868 0.575 0.000 0.867 47 T HN 0.596 nan 8.240 nan 0.000 0.454 48 A N 1.409 124.214 122.820 -0.025 0.000 1.929 48 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 48 A C 2.396 179.904 177.584 -0.127 0.000 1.176 48 A CA 0.902 52.761 52.037 -0.295 0.000 0.628 48 A CB -0.778 17.996 19.000 -0.377 0.000 0.816 48 A HN 0.547 nan 8.150 nan 0.000 0.444 49 I N -0.710 119.824 120.570 -0.060 0.000 2.194 49 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 49 I C 2.837 178.945 176.117 -0.014 0.000 1.093 49 I CA 1.520 62.797 61.300 -0.038 0.000 1.355 49 I CB -0.301 37.692 38.000 -0.012 0.000 1.046 49 I HN 0.335 nan 8.210 nan 0.000 0.413 50 R N 0.247 120.760 120.500 0.021 0.000 2.062 50 R HA -0.179 4.161 4.340 -0.000 0.000 0.229 50 R C 2.260 178.595 176.300 0.059 0.000 1.128 50 R CA 1.480 57.607 56.100 0.044 0.000 0.960 50 R CB -0.307 30.034 30.300 0.069 0.000 0.855 50 R HN 0.393 nan 8.270 nan 0.000 0.432 51 E N 1.116 121.365 120.200 0.082 0.000 2.038 51 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 51 E C 1.902 178.515 176.600 0.021 0.000 1.000 51 E CA 1.397 57.870 56.400 0.122 0.000 0.803 51 E CB -0.069 29.733 29.700 0.170 0.000 0.750 51 E HN 0.244 nan 8.360 nan 0.000 0.448 52 I N 1.132 121.677 120.570 -0.042 0.000 2.113 52 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 52 I C 2.822 178.894 176.117 -0.075 0.000 1.070 52 I CA 1.433 62.678 61.300 -0.092 0.000 1.332 52 I CB -0.527 37.392 38.000 -0.135 0.000 1.044 52 I HN 0.248 nan 8.210 nan 0.000 0.402 53 S N 1.516 117.186 115.700 -0.050 0.000 2.370 53 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 53 S C 1.994 176.574 174.600 -0.034 0.000 1.033 53 S CA 1.226 59.403 58.200 -0.038 0.000 1.011 53 S CB -0.995 62.192 63.200 -0.022 0.000 0.852 53 S HN 0.405 nan 8.310 nan 0.000 0.457 54 L N -0.177 121.034 121.223 -0.021 0.000 2.072 54 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 54 L C 2.561 179.374 176.870 -0.096 0.000 1.079 54 L CA 0.575 55.405 54.840 -0.017 0.000 0.752 54 L CB -0.539 41.557 42.059 0.061 0.000 0.906 54 L HN 0.284 nan 8.230 nan 0.000 0.436 55 L N 0.044 121.173 121.223 -0.156 0.000 2.275 55 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 55 L C 2.388 179.166 176.870 -0.153 0.000 1.119 55 L CA 1.556 56.242 54.840 -0.257 0.000 0.790 55 L CB -0.651 41.270 42.059 -0.230 0.000 0.919 55 L HN 0.126 nan 8.230 nan 0.000 0.443 56 K N -0.524 119.813 120.400 -0.106 0.000 2.288 56 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 56 K C 1.209 177.779 176.600 -0.051 0.000 1.048 56 K CA 0.738 56.979 56.287 -0.077 0.000 0.956 56 K CB 0.128 32.589 32.500 -0.066 0.000 0.746 56 K HN 0.444 nan 8.250 nan 0.000 0.461 57 E N 0.499 120.671 120.200 -0.047 0.000 2.437 57 E HA 0.117 4.467 4.350 -0.000 0.000 0.189 57 E C -0.353 176.232 176.600 -0.026 0.000 1.054 57 E CA -0.004 56.382 56.400 -0.024 0.000 0.874 57 E CB 0.355 30.047 29.700 -0.014 0.000 1.011 57 E HN 0.113 nan 8.360 nan 0.000 0.474 58 L N 1.455 122.662 121.223 -0.026 0.000 2.454 58 L HA 0.366 4.706 4.340 -0.000 0.000 0.258 58 L C -0.980 175.901 176.870 0.019 0.000 1.025 58 L CA -0.373 54.499 54.840 0.054 0.000 0.901 58 L CB 1.054 43.089 42.059 -0.041 0.000 1.210 58 L HN -0.056 nan 8.230 nan 0.000 0.457 59 N N 1.658 120.380 118.700 0.037 0.000 2.518 59 N HA 0.479 5.219 4.740 -0.000 0.000 0.254 59 N C -1.010 174.364 175.510 -0.228 0.000 0.979 59 N CA -0.619 52.390 53.050 -0.068 0.000 0.930 59 N CB 1.194 39.653 38.487 -0.046 0.000 1.152 59 N HN 0.476 nan 8.380 nan 0.000 0.505 60 H N 1.292 120.131 119.070 -0.386 0.000 3.046 60 H HA 0.308 4.864 4.556 -0.000 0.000 0.363 60 H C -2.270 172.876 175.328 -0.303 0.000 1.203 60 H CA -1.772 53.938 56.048 -0.562 0.000 1.169 60 H CB 2.039 31.212 29.762 -0.981 0.000 1.851 60 H HN 0.216 nan 8.280 nan 0.000 0.546 61 P HA -0.034 nan 4.420 nan 0.000 0.222 61 P C -0.259 177.036 177.300 -0.009 0.000 1.147 61 P CA 1.182 64.129 63.100 -0.256 0.000 0.790 61 P CB 0.199 31.690 31.700 -0.349 0.000 0.780 62 N N -0.880 118.013 118.700 0.322 0.000 2.321 62 N HA 0.243 4.983 4.740 -0.000 0.000 0.242 62 N C -0.298 175.264 175.510 0.086 0.000 1.141 62 N CA -0.101 53.048 53.050 0.165 0.000 0.864 62 N CB 0.153 38.702 38.487 0.103 0.000 1.100 62 N HN 0.123 nan 8.380 nan 0.000 0.510 63 I N 0.730 121.358 120.570 0.096 0.000 2.498 63 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 63 I C -0.075 176.075 176.117 0.056 0.000 1.032 63 I CA -1.255 60.096 61.300 0.085 0.000 1.073 63 I CB 2.206 40.242 38.000 0.059 0.000 1.251 63 I HN -0.224 nan 8.210 nan 0.000 0.426 64 V N 5.177 125.142 119.914 0.086 0.000 2.681 64 V HA -0.127 3.993 4.120 -0.000 0.000 0.306 64 V C 0.562 176.724 176.094 0.114 0.000 1.077 64 V CA 0.247 62.598 62.300 0.086 0.000 1.224 64 V CB -0.197 31.670 31.823 0.074 0.000 0.879 64 V HN 0.670 nan 8.190 nan 0.000 0.494 65 K N 3.904 124.381 120.400 0.128 0.000 2.276 65 K HA 0.383 4.703 4.320 -0.000 0.000 0.285 65 K C -0.606 176.079 176.600 0.142 0.000 1.062 65 K CA -0.742 55.600 56.287 0.091 0.000 0.918 65 K CB 0.786 33.315 32.500 0.048 0.000 1.055 65 K HN 0.549 nan 8.250 nan 0.000 0.477 66 L N 6.494 127.709 121.223 -0.012 0.000 2.315 66 L HA 0.156 4.496 4.340 -0.000 0.000 0.283 66 L C 0.130 176.890 176.870 -0.183 0.000 1.089 66 L CA 0.484 55.152 54.840 -0.287 0.000 0.833 66 L CB 0.537 42.375 42.059 -0.368 0.000 1.170 66 L HN 0.828 nan 8.230 nan 0.000 0.442 67 L N 2.984 124.104 121.223 -0.171 0.000 2.298 67 L HA 0.331 4.671 4.340 -0.000 0.000 0.209 67 L C 0.082 176.908 176.870 -0.074 0.000 1.084 67 L CA 0.305 55.102 54.840 -0.072 0.000 0.816 67 L CB 0.034 42.092 42.059 -0.003 0.000 0.967 67 L HN 0.639 nan 8.230 nan 0.000 0.460 68 D N -2.147 118.178 120.400 -0.126 0.000 2.653 68 D HA 0.386 5.026 4.640 -0.000 0.000 0.258 68 D C -1.549 174.670 176.300 -0.136 0.000 1.252 68 D CA -0.198 53.749 54.000 -0.088 0.000 0.777 68 D CB 2.554 43.349 40.800 -0.008 0.000 1.339 68 D HN -0.357 nan 8.370 nan 0.000 0.422 69 V N 2.316 122.179 119.914 -0.085 0.000 2.482 69 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 69 V C -0.283 175.805 176.094 -0.010 0.000 1.026 69 V CA -0.555 61.691 62.300 -0.090 0.000 0.856 69 V CB 1.483 33.228 31.823 -0.129 0.000 1.001 69 V HN 0.438 nan 8.190 nan 0.000 0.424 70 I N 4.383 124.974 120.570 0.034 0.000 2.354 70 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 70 I C -0.206 176.023 176.117 0.185 0.000 1.007 70 I CA -0.277 61.088 61.300 0.108 0.000 1.167 70 I CB 0.928 38.982 38.000 0.090 0.000 1.320 70 I HN 0.663 nan 8.210 nan 0.000 0.458 71 H N 5.390 124.491 119.070 0.052 0.000 2.697 71 H HA 0.375 4.931 4.556 -0.000 0.000 0.270 71 H C -0.421 174.930 175.328 0.038 0.000 1.188 71 H CA -0.404 55.663 56.048 0.032 0.000 1.322 71 H CB 0.756 30.523 29.762 0.008 0.000 1.405 71 H HN 0.527 nan 8.280 nan 0.000 0.502 72 T N 1.769 116.455 114.554 0.220 0.000 2.849 72 T HA -0.040 4.310 4.350 -0.000 0.000 0.276 72 T C 1.417 176.155 174.700 0.063 0.000 0.971 72 T CA -0.656 61.512 62.100 0.113 0.000 0.949 72 T CB 1.588 70.541 68.868 0.141 0.000 1.093 72 T HN 0.745 nan 8.240 nan 0.000 0.545 73 E N 0.353 120.569 120.200 0.028 0.000 2.107 73 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 73 E C 1.325 177.939 176.600 0.024 0.000 0.982 73 E CA 1.497 57.901 56.400 0.006 0.000 0.809 73 E CB -0.028 29.671 29.700 -0.001 0.000 0.756 73 E HN 0.693 nan 8.360 nan 0.000 0.459 74 N N -0.615 118.106 118.700 0.035 0.000 2.436 74 N HA 0.066 4.806 4.740 -0.000 0.000 0.178 74 N C -0.016 175.502 175.510 0.013 0.000 1.026 74 N CA 0.148 53.213 53.050 0.026 0.000 0.880 74 N CB 0.295 38.800 38.487 0.030 0.000 1.061 74 N HN -0.171 nan 8.380 nan 0.000 0.434 75 K N -0.225 120.186 120.400 0.018 0.000 2.435 75 K HA 0.482 4.802 4.320 -0.000 0.000 0.251 75 K C -1.962 174.606 176.600 -0.053 0.000 0.954 75 K CA -0.734 55.512 56.287 -0.069 0.000 0.820 75 K CB 2.524 34.928 32.500 -0.161 0.000 1.292 75 K HN -0.107 nan 8.250 nan 0.000 0.436 76 L N 2.813 123.935 121.223 -0.168 0.000 2.325 76 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 76 L C -1.752 174.977 176.870 -0.235 0.000 1.004 76 L CA -0.388 54.371 54.840 -0.134 0.000 0.823 76 L CB 0.726 42.686 42.059 -0.164 0.000 1.236 76 L HN 0.542 nan 8.230 nan 0.000 0.415 77 Y N 5.140 125.402 120.300 -0.063 0.000 2.328 77 Y HA 0.505 5.055 4.550 -0.000 0.000 0.337 77 Y C -0.295 175.525 175.900 -0.135 0.000 0.966 77 Y CA -0.675 57.379 58.100 -0.077 0.000 1.136 77 Y CB 1.508 39.919 38.460 -0.081 0.000 1.170 77 Y HN 0.313 nan 8.280 nan 0.000 0.470 78 L N 5.098 126.330 121.223 0.014 0.000 2.265 78 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 78 L C -0.610 176.154 176.870 -0.176 0.000 1.058 78 L CA -0.984 53.754 54.840 -0.170 0.000 0.809 78 L CB 0.857 42.781 42.059 -0.226 0.000 1.179 78 L HN 0.315 nan 8.230 nan 0.000 0.429 79 V N 4.381 124.128 119.914 -0.278 0.000 2.348 79 V HA 0.353 4.473 4.120 -0.000 0.000 0.270 79 V C -0.094 175.858 176.094 -0.237 0.000 1.037 79 V CA -0.174 62.005 62.300 -0.202 0.000 0.872 79 V CB 0.675 32.396 31.823 -0.171 0.000 1.002 79 V HN 0.411 nan 8.190 nan 0.000 0.464 80 F N 2.468 122.422 119.950 0.006 0.000 2.483 80 F HA 0.449 4.976 4.527 -0.000 0.000 0.329 80 F C 0.904 176.742 175.800 0.064 0.000 1.064 80 F CA -0.935 57.081 58.000 0.027 0.000 0.986 80 F CB 1.361 40.380 39.000 0.031 0.000 1.218 80 F HN 0.603 nan 8.300 nan 0.000 0.484 81 E N 1.410 121.779 120.200 0.281 0.000 2.413 81 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 81 E C -1.182 175.555 176.600 0.229 0.000 1.015 81 E CA -0.336 56.191 56.400 0.211 0.000 0.916 81 E CB 0.688 30.471 29.700 0.137 0.000 0.947 81 E HN 0.490 nan 8.360 nan 0.000 0.440 82 F N 3.871 123.878 119.950 0.094 0.000 2.424 82 F HA 0.329 4.856 4.527 -0.000 0.000 0.356 82 F C -1.207 174.624 175.800 0.052 0.000 1.110 82 F CA -0.665 57.376 58.000 0.069 0.000 1.161 82 F CB 0.423 39.466 39.000 0.071 0.000 1.115 82 F HN 0.406 nan 8.300 nan 0.000 0.507 83 L N 5.580 126.377 121.223 -0.710 0.000 2.334 83 L HA 0.302 4.642 4.340 -0.000 0.000 0.270 83 L C 1.260 177.560 176.870 -0.950 0.000 1.018 83 L CA -0.512 53.974 54.840 -0.590 0.000 0.811 83 L CB 1.037 42.912 42.059 -0.306 0.000 1.271 83 L HN 0.692 nan 8.230 nan 0.000 0.443 84 H N 0.667 119.467 119.070 -0.450 0.000 2.265 84 H HA -0.153 4.403 4.556 0.000 0.000 0.293 84 H C 0.099 175.278 175.328 -0.250 0.000 1.089 84 H CA 2.339 58.244 56.048 -0.239 0.000 1.244 84 H CB 0.347 30.069 29.762 -0.067 0.000 1.355 84 H HN 0.606 nan 8.280 nan 0.000 0.485 85 Q N -0.858 118.770 119.800 -0.287 0.000 2.907 85 Q HA 0.196 4.536 4.340 -0.000 0.000 0.310 85 Q C -1.562 174.343 176.000 -0.157 0.000 0.861 85 Q CA -0.620 55.038 55.803 -0.242 0.000 0.769 85 Q CB 1.293 29.920 28.738 -0.185 0.000 1.465 85 Q HN 0.296 nan 8.270 nan 0.000 0.449 86 D N 0.126 120.461 120.400 -0.108 0.000 2.387 86 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 86 D C 0.777 177.065 176.300 -0.020 0.000 1.141 86 D CA -0.766 53.180 54.000 -0.090 0.000 0.987 86 D CB 0.840 41.593 40.800 -0.079 0.000 1.116 86 D HN 0.473 nan 8.370 nan 0.000 0.491 87 L N 0.068 121.272 121.223 -0.032 0.000 2.083 87 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 87 L C 1.978 178.939 176.870 0.150 0.000 1.083 87 L CA 1.812 56.690 54.840 0.062 0.000 0.752 87 L CB -0.878 41.174 42.059 -0.012 0.000 0.899 87 L HN 0.613 nan 8.230 nan 0.000 0.433 88 K N -0.179 120.265 120.400 0.073 0.000 2.063 88 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 88 K C 2.077 178.732 176.600 0.093 0.000 1.048 88 K CA 1.616 57.950 56.287 0.079 0.000 0.928 88 K CB -0.040 32.486 32.500 0.044 0.000 0.713 88 K HN 0.381 nan 8.250 nan 0.000 0.442 89 K N -0.530 119.927 120.400 0.095 0.000 2.217 89 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 89 K C 1.945 178.640 176.600 0.159 0.000 1.051 89 K CA 0.867 57.211 56.287 0.095 0.000 0.952 89 K CB -0.121 32.418 32.500 0.065 0.000 0.736 89 K HN 0.117 nan 8.250 nan 0.000 0.453 90 F N 1.512 121.494 119.950 0.052 0.000 2.149 90 F HA -0.051 4.476 4.527 -0.000 0.000 0.294 90 F C 1.967 177.823 175.800 0.093 0.000 1.095 90 F CA 1.147 59.200 58.000 0.089 0.000 1.276 90 F CB -0.168 38.896 39.000 0.107 0.000 1.023 90 F HN -0.138 nan 8.300 nan 0.000 0.480 91 M N 0.394 119.978 119.600 -0.026 0.000 2.115 91 M HA -0.290 4.189 4.480 -0.000 0.000 0.258 91 M C 1.928 178.170 176.300 -0.096 0.000 1.071 91 M CA 2.219 57.453 55.300 -0.110 0.000 1.100 91 M CB -0.844 31.774 32.600 0.031 0.000 1.292 91 M HN 0.077 nan 8.290 nan 0.000 0.415 92 D N 0.529 120.922 120.400 -0.013 0.000 2.154 92 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 92 D C 1.856 178.140 176.300 -0.027 0.000 1.003 92 D CA 2.056 56.056 54.000 -0.001 0.000 0.849 92 D CB -0.394 40.424 40.800 0.030 0.000 0.942 92 D HN 0.438 nan 8.370 nan 0.000 0.446 93 A N -0.149 122.656 122.820 -0.024 0.000 2.178 93 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 93 A C 1.912 179.454 177.584 -0.069 0.000 1.157 93 A CA 1.044 53.078 52.037 -0.006 0.000 0.689 93 A CB -0.002 19.039 19.000 0.069 0.000 0.787 93 A HN 0.112 nan 8.150 nan 0.000 0.465 94 S N -0.678 114.913 115.700 -0.181 0.000 2.561 94 S HA 0.474 4.944 4.470 -0.000 0.000 0.245 94 S C 1.582 176.108 174.600 -0.122 0.000 1.001 94 S CA 0.218 58.295 58.200 -0.205 0.000 1.002 94 S CB 0.210 63.164 63.200 -0.410 0.000 0.805 94 S HN 0.693 nan 8.310 nan 0.000 0.458 95 A N 2.110 124.885 122.820 -0.074 0.000 1.841 95 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 95 A C 1.851 179.408 177.584 -0.046 0.000 1.199 95 A CA 1.355 53.363 52.037 -0.049 0.000 0.621 95 A CB -0.723 18.261 19.000 -0.026 0.000 0.835 95 A HN 0.507 nan 8.150 nan 0.000 0.445 96 L N -1.091 120.110 121.223 -0.038 0.000 1.961 96 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 96 L C 2.739 179.583 176.870 -0.044 0.000 1.075 96 L CA 1.881 56.701 54.840 -0.034 0.000 0.749 96 L CB -1.709 40.335 42.059 -0.025 0.000 0.890 96 L HN 0.363 nan 8.230 nan 0.000 0.433 97 T N -0.249 114.274 114.554 -0.051 0.000 2.760 97 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 97 T C 1.096 175.758 174.700 -0.062 0.000 1.047 97 T CA 0.941 63.003 62.100 -0.062 0.000 1.139 97 T CB -0.796 68.024 68.868 -0.080 0.000 0.855 97 T HN 0.694 nan 8.240 nan 0.000 0.471 98 G N 0.885 109.642 108.800 -0.072 0.000 2.796 98 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.226 98 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.226 98 G C -0.670 174.187 174.900 -0.072 0.000 1.381 98 G CA -0.490 44.569 45.100 -0.068 0.000 0.867 98 G HN 0.558 nan 8.290 nan 0.000 0.552 99 I N 1.251 121.799 120.570 -0.038 0.000 2.439 99 I HA 0.296 4.466 4.170 -0.000 0.000 0.283 99 I C -2.190 173.956 176.117 0.049 0.000 1.023 99 I CA -1.896 59.408 61.300 0.008 0.000 1.100 99 I CB 2.217 40.237 38.000 0.035 0.000 1.238 99 I HN 0.227 nan 8.210 nan 0.000 0.445 100 P HA 0.002 nan 4.420 nan 0.000 0.264 100 P C 0.851 178.184 177.300 0.055 0.000 1.173 100 P CA 0.172 63.296 63.100 0.040 0.000 0.761 100 P CB 0.635 32.355 31.700 0.033 0.000 0.794 101 L N 4.643 125.899 121.223 0.055 0.000 2.141 101 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 101 L C -0.742 176.173 176.870 0.075 0.000 1.094 101 L CA 1.287 56.184 54.840 0.095 0.000 0.763 101 L CB -1.978 40.136 42.059 0.092 0.000 0.908 101 L HN 0.389 nan 8.230 nan 0.000 0.437 102 P HA -0.191 nan 4.420 nan 0.000 0.214 102 P C 1.891 179.167 177.300 -0.039 0.000 1.162 102 P CA 0.985 64.070 63.100 -0.026 0.000 0.879 102 P CB 0.015 31.692 31.700 -0.038 0.000 0.786 103 L N -0.371 120.806 121.223 -0.077 0.000 2.064 103 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 103 L C 2.170 178.903 176.870 -0.229 0.000 1.077 103 L CA 1.872 56.559 54.840 -0.254 0.000 0.766 103 L CB -1.319 40.616 42.059 -0.207 0.000 0.890 103 L HN -0.076 nan 8.230 nan 0.000 0.435 104 I N -1.180 119.411 120.570 0.034 0.000 2.315 104 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 104 I C 2.488 178.767 176.117 0.269 0.000 1.117 104 I CA 1.276 62.708 61.300 0.221 0.000 1.404 104 I CB -0.430 37.751 38.000 0.300 0.000 1.071 104 I HN 0.293 nan 8.210 nan 0.000 0.419 105 K N 0.607 121.132 120.400 0.209 0.000 2.103 105 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 105 K C 2.371 179.137 176.600 0.278 0.000 1.052 105 K CA 1.258 57.692 56.287 0.246 0.000 0.945 105 K CB 0.027 32.507 32.500 -0.033 0.000 0.722 105 K HN 0.074 nan 8.250 nan 0.000 0.443 106 S N -0.282 115.495 115.700 0.128 0.000 2.363 106 S HA -0.174 4.296 4.470 -0.000 0.000 0.218 106 S C 1.816 176.598 174.600 0.304 0.000 1.035 106 S CA 1.297 59.586 58.200 0.149 0.000 1.043 106 S CB -0.467 62.709 63.200 -0.039 0.000 0.986 106 S HN 0.351 nan 8.310 nan 0.000 0.423 107 Y N 1.343 121.732 120.300 0.148 0.000 2.139 107 Y HA -0.119 4.431 4.550 -0.000 0.000 0.282 107 Y C 2.372 178.338 175.900 0.110 0.000 1.179 107 Y CA 0.878 59.043 58.100 0.107 0.000 1.161 107 Y CB -1.346 37.179 38.460 0.109 0.000 0.970 107 Y HN 0.303 nan 8.280 nan 0.000 0.511 108 L N -0.873 120.546 121.223 0.327 0.000 2.093 108 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 108 L C 2.170 179.172 176.870 0.219 0.000 1.085 108 L CA 1.444 56.408 54.840 0.207 0.000 0.755 108 L CB -1.181 40.911 42.059 0.056 0.000 0.904 108 L HN 0.137 nan 8.230 nan 0.000 0.435 109 F N 0.240 120.227 119.950 0.061 0.000 2.113 109 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 109 F C 2.464 178.153 175.800 -0.184 0.000 1.103 109 F CA 1.799 59.593 58.000 -0.344 0.000 1.248 109 F CB -0.483 38.282 39.000 -0.390 0.000 0.999 109 F HN 0.207 nan 8.300 nan 0.000 0.475 110 Q N 0.311 120.077 119.800 -0.057 0.000 2.077 110 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 110 Q C 2.346 178.267 176.000 -0.133 0.000 0.989 110 Q CA 2.269 58.002 55.803 -0.116 0.000 0.853 110 Q CB -0.567 28.195 28.738 0.041 0.000 0.907 110 Q HN 0.467 nan 8.270 nan 0.000 0.418 111 L N 0.179 121.359 121.223 -0.071 0.000 2.131 111 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 111 L C 2.246 179.033 176.870 -0.139 0.000 1.092 111 L CA 0.839 55.622 54.840 -0.095 0.000 0.759 111 L CB -0.285 41.739 42.059 -0.058 0.000 0.903 111 L HN 0.239 nan 8.230 nan 0.000 0.435 112 L N -1.139 119.992 121.223 -0.154 0.000 2.313 112 L HA -0.133 4.207 4.340 -0.000 0.000 0.214 112 L C 2.516 179.248 176.870 -0.230 0.000 1.119 112 L CA 0.699 55.440 54.840 -0.166 0.000 0.809 112 L CB -0.126 41.853 42.059 -0.134 0.000 0.933 112 L HN 0.286 nan 8.230 nan 0.000 0.449 113 Q N -0.691 118.924 119.800 -0.308 0.000 2.123 113 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 113 Q C 2.236 178.000 176.000 -0.394 0.000 0.966 113 Q CA 1.299 56.926 55.803 -0.293 0.000 0.845 113 Q CB -0.190 28.390 28.738 -0.264 0.000 0.907 113 Q HN 0.554 nan 8.270 nan 0.000 0.439 114 G N 0.731 109.297 108.800 -0.390 0.000 2.421 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 114 G C 1.297 176.074 174.900 -0.205 0.000 1.171 114 G CA 0.531 45.392 45.100 -0.398 0.000 0.775 114 G HN 0.241 nan 8.290 nan 0.000 0.543 115 L N 1.337 122.430 121.223 -0.216 0.000 2.046 115 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 115 L C 3.096 179.748 176.870 -0.363 0.000 1.077 115 L CA 2.030 56.675 54.840 -0.326 0.000 0.747 115 L CB -0.712 41.139 42.059 -0.347 0.000 0.896 115 L HN 0.249 nan 8.230 nan 0.000 0.432 116 A N -1.351 121.358 122.820 -0.185 0.000 1.898 116 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 116 A C 2.263 179.882 177.584 0.058 0.000 1.181 116 A CA 1.645 53.651 52.037 -0.052 0.000 0.620 116 A CB -1.099 17.896 19.000 -0.009 0.000 0.819 116 A HN 0.466 nan 8.150 nan 0.000 0.442 117 F N 0.415 120.310 119.950 -0.092 0.000 2.095 117 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 117 F C 2.571 178.445 175.800 0.122 0.000 1.104 117 F CA 1.618 59.622 58.000 0.007 0.000 1.232 117 F CB -0.619 38.243 39.000 -0.229 0.000 0.987 117 F HN 0.321 nan 8.300 nan 0.000 0.475 118 C N -0.229 119.166 119.300 0.158 0.000 2.413 118 C HA -0.241 4.219 4.460 -0.000 0.000 0.277 118 C C 2.732 177.905 174.990 0.305 0.000 1.228 118 C CA 1.429 60.581 59.018 0.223 0.000 1.731 118 C CB -1.516 26.375 27.740 0.252 0.000 2.042 118 C HN 0.502 nan 8.230 nan 0.000 0.468 119 H N 0.250 119.439 119.070 0.199 0.000 2.423 119 H HA -0.029 4.527 4.556 -0.000 0.000 0.297 119 H C 2.468 177.892 175.328 0.160 0.000 1.075 119 H CA 1.424 57.632 56.048 0.266 0.000 1.342 119 H CB -0.730 29.162 29.762 0.218 0.000 1.395 119 H HN 0.371 nan 8.280 nan 0.000 0.530 120 S N -0.066 115.734 115.700 0.168 0.000 2.419 120 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 120 S C 0.728 175.153 174.600 -0.291 0.000 1.016 120 S CA 1.053 59.218 58.200 -0.058 0.000 0.974 120 S CB -0.127 63.006 63.200 -0.111 0.000 0.786 120 S HN 0.603 nan 8.310 nan 0.000 0.492 121 H N 0.368 119.319 119.070 -0.198 0.000 2.472 121 H HA 0.318 4.874 4.556 -0.000 0.000 0.287 121 H C 0.344 175.530 175.328 -0.236 0.000 1.112 121 H CA -0.191 55.714 56.048 -0.238 0.000 1.021 121 H CB -0.013 29.564 29.762 -0.308 0.000 1.635 121 H HN 0.285 nan 8.280 nan 0.000 0.559 122 R N -1.718 118.614 120.500 -0.280 0.000 3.525 122 R HA -0.140 4.200 4.340 -0.000 0.000 0.276 122 R C -1.659 174.301 176.300 -0.567 0.000 1.116 122 R CA 0.582 56.131 56.100 -0.918 0.000 0.745 122 R CB -3.160 26.647 30.300 -0.822 0.000 1.185 122 R HN 0.116 nan 8.270 nan 0.000 0.454 123 V N 1.375 121.337 119.914 0.079 0.000 2.483 123 V HA 0.450 4.570 4.120 -0.000 0.000 0.297 123 V C 0.431 176.843 176.094 0.529 0.000 1.027 123 V CA -0.824 61.650 62.300 0.291 0.000 0.855 123 V CB 1.816 33.803 31.823 0.273 0.000 0.995 123 V HN 0.298 nan 8.190 nan 0.000 0.424 124 L N 4.283 125.781 121.223 0.458 0.000 2.292 124 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 124 L C 1.368 178.378 176.870 0.235 0.000 1.065 124 L CA -0.504 54.536 54.840 0.334 0.000 0.806 124 L CB 1.061 43.245 42.059 0.208 0.000 1.175 124 L HN 0.763 nan 8.230 nan 0.000 0.431 125 H N 4.524 123.659 119.070 0.109 0.000 2.329 125 H HA 0.058 4.614 4.556 -0.000 0.000 0.306 125 H C 0.847 176.118 175.328 -0.096 0.000 1.062 125 H CA 1.250 57.221 56.048 -0.128 0.000 1.364 125 H CB 0.566 30.170 29.762 -0.264 0.000 1.409 125 H HN 0.623 nan 8.280 nan 0.000 0.519 126 R N -0.252 120.351 120.500 0.173 0.000 3.954 126 R HA -0.174 4.166 4.340 -0.000 0.000 0.422 126 R C -0.686 175.656 176.300 0.071 0.000 1.091 126 R CA 1.120 57.274 56.100 0.091 0.000 1.168 126 R CB -1.544 28.785 30.300 0.048 0.000 1.752 126 R HN 0.361 nan 8.270 nan 0.000 0.547 127 D N 0.310 120.836 120.400 0.211 0.000 3.100 127 D HA 0.216 4.856 4.640 -0.000 0.000 0.350 127 D C -0.697 175.666 176.300 0.105 0.000 1.310 127 D CA -0.215 53.852 54.000 0.111 0.000 0.741 127 D CB 0.300 41.097 40.800 -0.005 0.000 1.248 127 D HN 0.107 nan 8.370 nan 0.000 0.527 128 L N 1.971 123.175 121.223 -0.032 0.000 2.361 128 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 128 L C 0.479 177.147 176.870 -0.336 0.000 1.113 128 L CA 0.256 54.940 54.840 -0.260 0.000 0.849 128 L CB 0.360 42.253 42.059 -0.275 0.000 1.155 128 L HN 0.127 nan 8.230 nan 0.000 0.452 129 K N 2.189 122.339 120.400 -0.416 0.000 2.597 129 K HA 0.410 4.730 4.320 -0.000 0.000 0.282 129 K C -2.778 173.590 176.600 -0.386 0.000 0.975 129 K CA -1.549 54.321 56.287 -0.695 0.000 0.867 129 K CB 1.312 33.366 32.500 -0.744 0.000 1.465 129 K HN -0.121 nan 8.250 nan 0.000 0.417 130 P HA -0.257 nan 4.420 nan 0.000 0.217 130 P C 0.611 177.843 177.300 -0.112 0.000 1.148 130 P CA 1.372 64.395 63.100 -0.128 0.000 0.828 130 P CB 0.078 31.771 31.700 -0.011 0.000 0.783 131 Q N -1.878 117.849 119.800 -0.122 0.000 2.432 131 Q HA 0.039 4.379 4.340 -0.000 0.000 0.205 131 Q C 0.610 176.542 176.000 -0.113 0.000 0.945 131 Q CA 0.852 56.598 55.803 -0.096 0.000 0.924 131 Q CB -0.744 27.944 28.738 -0.083 0.000 1.016 131 Q HN 0.289 nan 8.270 nan 0.000 0.503 132 N N 0.557 119.176 118.700 -0.135 0.000 2.251 132 N HA 0.279 5.019 4.740 -0.000 0.000 0.217 132 N C -0.764 174.666 175.510 -0.135 0.000 1.124 132 N CA 0.116 53.095 53.050 -0.118 0.000 0.843 132 N CB 0.685 39.119 38.487 -0.088 0.000 1.024 132 N HN 0.181 nan 8.380 nan 0.000 0.501 133 L N 0.902 122.034 121.223 -0.151 0.000 2.406 133 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 133 L C -0.660 176.106 176.870 -0.174 0.000 0.980 133 L CA -0.607 54.133 54.840 -0.167 0.000 0.831 133 L CB 1.963 43.908 42.059 -0.189 0.000 1.253 133 L HN -0.255 nan 8.230 nan 0.000 0.406 134 L N 4.517 125.635 121.223 -0.176 0.000 2.334 134 L HA 0.710 5.050 4.340 -0.000 0.000 0.272 134 L C -0.272 176.466 176.870 -0.220 0.000 1.020 134 L CA -0.802 53.922 54.840 -0.194 0.000 0.812 134 L CB 2.091 44.033 42.059 -0.196 0.000 1.264 134 L HN 0.542 nan 8.230 nan 0.000 0.439 135 I N -1.014 119.426 120.570 -0.217 0.000 2.828 135 I HA 0.629 4.799 4.170 -0.000 0.000 0.302 135 I C -1.068 174.981 176.117 -0.113 0.000 1.101 135 I CA -0.748 60.424 61.300 -0.214 0.000 1.031 135 I CB 2.228 40.029 38.000 -0.333 0.000 1.231 135 I HN 0.653 nan 8.210 nan 0.000 0.427 136 N N 0.774 119.432 118.700 -0.071 0.000 2.563 136 N HA 0.342 5.082 4.740 -0.000 0.000 0.288 136 N C 0.545 176.026 175.510 -0.049 0.000 1.246 136 N CA -0.169 52.865 53.050 -0.026 0.000 0.946 136 N CB 0.698 39.178 38.487 -0.013 0.000 1.213 136 N HN 0.735 nan 8.380 nan 0.000 0.578 137 T N -3.884 110.626 114.554 -0.073 0.000 3.284 137 T HA 0.125 4.475 4.350 -0.000 0.000 0.252 137 T C 0.022 174.685 174.700 -0.062 0.000 1.144 137 T CA 0.444 62.470 62.100 -0.124 0.000 1.021 137 T CB -0.630 68.140 68.868 -0.165 0.000 0.984 137 T HN 0.663 nan 8.240 nan 0.000 0.545 138 E N -0.002 120.181 120.200 -0.028 0.000 2.660 138 E HA 0.390 4.740 4.350 -0.000 0.000 0.216 138 E C 1.209 177.814 176.600 0.008 0.000 0.986 138 E CA -0.076 56.318 56.400 -0.011 0.000 1.037 138 E CB 0.719 30.417 29.700 -0.005 0.000 1.041 138 E HN 0.518 nan 8.360 nan 0.000 0.480 139 G N 1.473 110.290 108.800 0.028 0.000 2.176 139 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 139 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 139 G C 0.403 175.402 174.900 0.164 0.000 0.986 139 G CA -0.076 45.069 45.100 0.075 0.000 0.643 139 G HN 0.447 nan 8.290 nan 0.000 0.522 140 A N -0.262 122.616 122.820 0.095 0.000 2.322 140 A HA 0.859 5.179 4.320 -0.000 0.000 0.269 140 A C 0.054 177.646 177.584 0.014 0.000 1.094 140 A CA 0.277 52.357 52.037 0.071 0.000 0.807 140 A CB 0.938 19.946 19.000 0.013 0.000 1.047 140 A HN 1.490 nan 8.150 nan 0.000 0.487 141 I N -0.069 120.473 120.570 -0.047 0.000 2.802 141 I HA 0.558 4.728 4.170 -0.000 0.000 0.298 141 I C -1.249 174.797 176.117 -0.117 0.000 1.176 141 I CA -0.696 60.485 61.300 -0.199 0.000 1.025 141 I CB 2.034 39.749 38.000 -0.474 0.000 1.243 141 I HN 0.761 nan 8.210 nan 0.000 0.424 142 K N 6.856 127.183 120.400 -0.122 0.000 2.477 142 K HA 0.541 4.861 4.320 -0.000 0.000 0.255 142 K C -1.462 175.107 176.600 -0.052 0.000 0.952 142 K CA -0.882 55.371 56.287 -0.058 0.000 0.826 142 K CB 2.424 34.910 32.500 -0.024 0.000 1.331 142 K HN 0.472 nan 8.250 nan 0.000 0.437 143 L N 2.269 123.498 121.223 0.010 0.000 2.410 143 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 143 L C 0.227 177.239 176.870 0.237 0.000 1.144 143 L CA -0.058 54.808 54.840 0.043 0.000 0.863 143 L CB 0.518 42.645 42.059 0.113 0.000 1.140 143 L HN 0.817 nan 8.230 nan 0.000 0.463 144 A N 2.439 125.346 122.820 0.146 0.000 2.470 144 A HA 0.494 4.814 4.320 -0.000 0.000 0.271 144 A C -0.491 177.238 177.584 0.240 0.000 1.269 144 A CA -0.492 51.672 52.037 0.213 0.000 0.828 144 A CB 0.812 19.797 19.000 -0.026 0.000 1.374 144 A HN 0.693 nan 8.150 nan 0.000 0.454 145 D N -1.434 119.046 120.400 0.133 0.000 3.359 145 D HA -0.161 4.479 4.640 -0.000 0.000 0.212 145 D C -0.673 175.654 176.300 0.044 0.000 1.160 145 D CA 0.672 54.735 54.000 0.104 0.000 1.008 145 D CB -0.817 39.982 40.800 -0.002 0.000 0.809 145 D HN 0.387 nan 8.370 nan 0.000 0.387 146 F N 0.778 120.707 119.950 -0.034 0.000 2.645 146 F HA 0.303 4.830 4.527 -0.000 0.000 0.300 146 F C 2.308 178.084 175.800 -0.039 0.000 1.115 146 F CA 0.220 58.138 58.000 -0.137 0.000 1.355 146 F CB 0.308 39.296 39.000 -0.019 0.000 1.026 146 F HN 0.397 nan 8.300 nan 0.000 0.536 147 G N -0.157 108.753 108.800 0.182 0.000 2.485 147 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 147 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 147 G C 1.422 176.355 174.900 0.056 0.000 1.115 147 G CA 0.786 46.033 45.100 0.244 0.000 0.751 147 G HN 0.309 nan 8.290 nan 0.000 0.567 148 L N 0.307 121.481 121.223 -0.081 0.000 2.808 148 L HA 0.607 4.947 4.340 -0.000 0.000 0.246 148 L C 1.555 178.373 176.870 -0.086 0.000 1.153 148 L CA -0.509 54.277 54.840 -0.090 0.000 0.956 148 L CB 0.054 42.037 42.059 -0.127 0.000 1.270 148 L HN 0.215 nan 8.230 nan 0.000 0.528 149 A N 0.507 123.271 122.820 -0.093 0.000 2.346 149 A HA 0.603 4.923 4.320 -0.000 0.000 0.252 149 A C 0.341 177.942 177.584 0.029 0.000 1.089 149 A CA -0.113 51.899 52.037 -0.043 0.000 0.797 149 A CB 0.321 19.358 19.000 0.063 0.000 1.047 149 A HN 0.429 nan 8.150 nan 0.000 0.494 150 R N -0.875 119.651 120.500 0.043 0.000 2.734 150 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 150 R C -1.117 175.198 176.300 0.024 0.000 1.021 150 R CA -0.004 56.094 56.100 -0.003 0.000 0.893 150 R CB 1.228 31.457 30.300 -0.118 0.000 1.244 150 R HN 1.124 nan 8.270 nan 0.000 0.464 151 A N 2.863 125.666 122.820 -0.027 0.000 2.260 151 A HA 0.513 4.832 4.320 -0.000 0.000 0.312 151 A C -0.431 177.111 177.584 -0.070 0.000 1.321 151 A CA -0.772 51.236 52.037 -0.048 0.000 0.928 151 A CB -0.450 18.514 19.000 -0.060 0.000 1.158 151 A HN 0.567 nan 8.150 nan 0.000 0.542 152 F N 1.987 121.878 119.950 -0.099 0.000 2.375 152 F HA 0.790 5.317 4.527 -0.000 0.000 0.313 152 F C 0.640 176.457 175.800 0.029 0.000 1.176 152 F CA -0.589 57.372 58.000 -0.066 0.000 1.142 152 F CB 0.520 39.525 39.000 0.009 0.000 1.275 152 F HN 0.545 nan 8.300 nan 0.000 0.544 153 G N -0.283 108.727 108.800 0.349 0.000 2.568 153 G HA2 0.593 4.553 3.960 -0.000 0.000 0.313 153 G HA3 0.593 4.553 3.960 -0.000 0.000 0.313 153 G C -1.981 173.078 174.900 0.264 0.000 1.227 153 G CA -1.038 44.171 45.100 0.183 0.000 0.979 153 G HN 0.689 nan 8.290 nan 0.000 0.486 154 V N 2.706 122.698 119.914 0.130 0.000 2.409 154 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 154 V C -1.447 174.670 176.094 0.037 0.000 1.017 154 V CA -0.968 61.398 62.300 0.110 0.000 0.841 154 V CB 1.231 33.109 31.823 0.093 0.000 1.003 154 V HN 0.837 nan 8.190 nan 0.000 0.426 155 P HA 0.405 nan 4.420 nan 0.000 0.274 155 P C -0.427 176.856 177.300 -0.029 0.000 1.246 155 P CA -0.244 62.836 63.100 -0.033 0.000 0.795 155 P CB 1.226 32.857 31.700 -0.115 0.000 1.006 156 V N -0.985 118.876 119.914 -0.089 0.000 2.686 156 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 156 V C 0.665 176.590 176.094 -0.282 0.000 1.055 156 V CA -0.682 61.577 62.300 -0.069 0.000 1.050 156 V CB 0.340 32.092 31.823 -0.119 0.000 0.984 156 V HN 0.456 nan 8.190 nan 0.000 0.482 157 R N 1.881 122.142 120.500 -0.399 0.000 2.531 157 R HA 0.432 4.772 4.340 -0.000 0.000 0.260 157 R C 0.121 175.915 176.300 -0.843 0.000 1.144 157 R CA -0.594 55.217 56.100 -0.482 0.000 1.171 157 R CB 0.694 30.825 30.300 -0.281 0.000 1.199 157 R HN 0.853 nan 8.270 nan 0.000 0.594 158 T N 1.665 115.983 114.554 -0.394 0.000 2.834 158 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 158 T C -0.825 173.622 174.700 -0.422 0.000 0.966 158 T CA 0.437 62.306 62.100 -0.384 0.000 1.141 158 T CB 0.050 68.787 68.868 -0.217 0.000 0.905 158 T HN 0.192 nan 8.240 nan 0.000 0.535 162 E N 2.197 122.328 120.200 -0.115 0.000 1.896 162 E HA 0.394 4.744 4.350 -0.000 0.000 0.276 162 E C -0.956 175.552 176.600 -0.152 0.000 1.171 162 E CA 0.376 56.676 56.400 -0.166 0.000 1.118 162 E CB 0.769 30.443 29.700 -0.043 0.000 1.077 162 E HN 0.238 nan 8.360 nan 0.000 0.452 163 V N 1.910 121.681 119.914 -0.237 0.000 2.924 163 V HA 0.370 4.490 4.120 -0.000 0.000 0.300 163 V C -1.368 174.619 176.094 -0.178 0.000 1.227 163 V CA -0.840 61.362 62.300 -0.163 0.000 0.954 163 V CB 1.977 33.735 31.823 -0.108 0.000 1.055 163 V HN 0.266 nan 8.190 nan 0.000 0.429 164 V N 4.171 124.025 119.914 -0.100 0.000 3.322 164 V HA -0.149 3.971 4.120 -0.000 0.000 0.477 164 V C 0.302 176.382 176.094 -0.023 0.000 0.682 164 V CA 0.601 62.876 62.300 -0.042 0.000 2.020 164 V CB -1.459 30.347 31.823 -0.028 0.000 2.473 164 V HN 1.183 nan 8.190 nan 0.000 0.500 165 T N 6.336 120.900 114.554 0.016 0.000 2.903 165 T HA 0.090 4.440 4.350 -0.000 0.000 0.299 165 T C 1.123 175.871 174.700 0.080 0.000 1.041 165 T CA 0.608 62.725 62.100 0.028 0.000 1.138 165 T CB 0.467 69.388 68.868 0.088 0.000 1.040 165 T HN 0.848 nan 8.240 nan 0.000 0.524 166 L N 3.415 124.646 121.223 0.013 0.000 1.957 166 L HA -0.159 4.181 4.340 -0.000 0.000 0.228 166 L C 2.035 179.034 176.870 0.216 0.000 1.086 166 L CA 2.118 57.005 54.840 0.079 0.000 0.796 166 L CB -0.985 41.127 42.059 0.088 0.000 0.900 166 L HN 0.822 nan 8.230 nan 0.000 0.439 167 W N -0.985 120.260 121.300 -0.092 0.000 2.296 167 W HA -0.262 4.398 4.660 -0.000 0.000 0.296 167 W C 2.418 178.737 176.519 -0.334 0.000 1.220 167 W CA 1.329 58.511 57.345 -0.272 0.000 1.223 167 W CB -1.485 27.653 29.460 -0.538 0.000 1.139 167 W HN 0.339 nan 8.180 nan 0.000 0.534 168 Y N -1.073 119.454 120.300 0.378 0.000 2.485 168 Y HA 0.230 4.780 4.550 -0.000 0.000 0.260 168 Y C 1.336 177.437 175.900 0.335 0.000 1.173 168 Y CA -0.497 57.814 58.100 0.351 0.000 1.252 168 Y CB -0.483 38.112 38.460 0.226 0.000 1.123 168 Y HN -0.285 nan 8.280 nan 0.000 0.524 169 R N 1.663 122.316 120.500 0.255 0.000 2.340 169 R HA 0.569 4.909 4.340 -0.000 0.000 0.300 169 R C -0.072 176.087 176.300 -0.237 0.000 1.069 169 R CA -0.201 55.918 56.100 0.032 0.000 0.984 169 R CB 0.453 30.728 30.300 -0.042 0.000 1.003 169 R HN 0.186 nan 8.270 nan 0.000 0.459 170 A N 6.062 128.599 122.820 -0.471 0.000 2.322 170 A HA 0.341 4.661 4.320 -0.000 0.000 0.269 170 A C -1.661 175.492 177.584 -0.719 0.000 1.094 170 A CA -1.575 49.786 52.037 -1.128 0.000 0.807 170 A CB 0.425 18.991 19.000 -0.723 0.000 1.047 170 A HN 0.745 nan 8.150 nan 0.000 0.487 171 P HA -0.239 nan 4.420 nan 0.000 0.216 171 P C 1.023 178.201 177.300 -0.204 0.000 1.150 171 P CA 1.685 64.539 63.100 -0.410 0.000 0.837 171 P CB 0.014 31.537 31.700 -0.296 0.000 0.786 172 E N 0.485 120.582 120.200 -0.171 0.000 2.209 172 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 172 E C 2.093 178.675 176.600 -0.030 0.000 0.993 172 E CA 1.076 57.449 56.400 -0.044 0.000 0.819 172 E CB -1.144 28.570 29.700 0.023 0.000 0.745 172 E HN 0.329 nan 8.360 nan 0.000 0.477 173 I N 0.805 121.310 120.570 -0.109 0.000 2.296 173 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 173 I C 2.667 178.813 176.117 0.049 0.000 1.087 173 I CA 0.462 61.730 61.300 -0.054 0.000 1.393 173 I CB -0.200 37.666 38.000 -0.224 0.000 1.093 173 I HN -0.022 nan 8.210 nan 0.000 0.421 174 L N 0.335 121.520 121.223 -0.063 0.000 2.129 174 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 174 L C 2.107 178.963 176.870 -0.024 0.000 1.087 174 L CA 1.406 56.216 54.840 -0.049 0.000 0.757 174 L CB -0.346 41.623 42.059 -0.149 0.000 0.896 174 L HN 0.311 nan 8.230 nan 0.000 0.434 175 L N -0.993 120.213 121.223 -0.028 0.000 2.607 175 L HA 0.209 4.549 4.340 -0.000 0.000 0.228 175 L C 1.356 178.198 176.870 -0.047 0.000 1.123 175 L CA 0.316 55.140 54.840 -0.026 0.000 0.890 175 L CB -0.166 41.891 42.059 -0.004 0.000 1.103 175 L HN 0.369 nan 8.230 nan 0.000 0.468 176 G N 0.014 108.787 108.800 -0.045 0.000 2.249 176 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 176 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 176 G C 0.330 175.185 174.900 -0.076 0.000 1.036 176 G CA 0.005 45.022 45.100 -0.138 0.000 0.824 176 G HN 0.330 nan 8.290 nan 0.000 0.504 177 C N 0.239 119.532 119.300 -0.012 0.000 2.523 177 C HA 0.145 4.605 4.460 -0.000 0.000 0.406 177 C C 2.440 177.416 174.990 -0.023 0.000 1.449 177 C CA 0.858 59.874 59.018 -0.004 0.000 1.588 177 C CB 0.144 27.910 27.740 0.044 0.000 2.514 177 C HN 0.771 nan 8.230 nan 0.000 0.606 178 K N 2.566 122.886 120.400 -0.133 0.000 2.066 178 K HA -0.205 4.115 4.320 -0.000 0.000 0.221 178 K C -0.138 176.247 176.600 -0.358 0.000 1.056 178 K CA 2.045 58.132 56.287 -0.333 0.000 0.950 178 K CB -0.120 32.042 32.500 -0.564 0.000 0.726 178 K HN 0.743 nan 8.250 nan 0.000 0.456 179 Y N -1.192 119.088 120.300 -0.034 0.000 2.457 179 Y HA 0.359 4.909 4.550 -0.000 0.000 0.333 179 Y C -0.310 175.599 175.900 0.014 0.000 1.119 179 Y CA -1.072 56.965 58.100 -0.104 0.000 1.143 179 Y CB 1.505 39.893 38.460 -0.121 0.000 1.230 179 Y HN 0.120 nan 8.280 nan 0.000 0.469 180 Y N -1.496 118.873 120.300 0.116 0.000 2.638 180 Y HA 0.809 5.359 4.550 -0.000 0.000 0.335 180 Y C -0.731 175.182 175.900 0.021 0.000 1.155 180 Y CA -1.171 56.966 58.100 0.061 0.000 1.046 180 Y CB 1.611 40.106 38.460 0.059 0.000 1.303 180 Y HN 0.589 nan 8.280 nan 0.000 0.460 181 S N -0.787 115.036 115.700 0.205 0.000 3.497 181 S HA 0.256 4.726 4.470 -0.000 0.000 0.319 181 S C 0.811 175.362 174.600 -0.082 0.000 1.195 181 S CA 0.047 58.211 58.200 -0.060 0.000 1.118 181 S CB 0.322 63.362 63.200 -0.266 0.000 1.495 181 S HN 1.211 nan 8.310 nan 0.000 0.655 182 T N 1.247 115.597 114.554 -0.340 0.000 2.778 182 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 182 T C 1.882 176.544 174.700 -0.065 0.000 1.050 182 T CA 1.877 63.703 62.100 -0.456 0.000 1.137 182 T CB -1.165 67.326 68.868 -0.629 0.000 0.860 182 T HN 0.870 nan 8.240 nan 0.000 0.468 183 A N 2.056 124.883 122.820 0.012 0.000 1.958 183 A HA -0.090 4.230 4.320 -0.000 0.000 0.221 183 A C 2.773 180.467 177.584 0.182 0.000 1.178 183 A CA 2.438 54.547 52.037 0.120 0.000 0.642 183 A CB -1.378 17.692 19.000 0.116 0.000 0.816 183 A HN 0.977 nan 8.150 nan 0.000 0.453 184 V N -2.183 117.819 119.914 0.146 0.000 2.490 184 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 184 V C 1.695 177.916 176.094 0.212 0.000 1.061 184 V CA 2.508 64.896 62.300 0.147 0.000 1.064 184 V CB -0.748 31.091 31.823 0.026 0.000 0.670 184 V HN 0.433 nan 8.190 nan 0.000 0.461 185 D N 0.454 120.984 120.400 0.218 0.000 2.149 185 D HA -0.021 4.619 4.640 -0.000 0.000 0.201 185 D C 2.251 178.686 176.300 0.226 0.000 0.972 185 D CA 1.347 55.489 54.000 0.236 0.000 0.835 185 D CB -0.006 40.995 40.800 0.335 0.000 0.966 185 D HN 0.424 nan 8.370 nan 0.000 0.476 186 I N 0.687 121.409 120.570 0.253 0.000 2.179 186 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 186 I C 2.448 178.687 176.117 0.203 0.000 1.088 186 I CA 0.772 62.193 61.300 0.200 0.000 1.357 186 I CB -1.157 36.961 38.000 0.196 0.000 1.051 186 I HN 0.284 nan 8.210 nan 0.000 0.409 187 W N 2.237 123.603 121.300 0.111 0.000 2.290 187 W HA -0.311 4.349 4.660 0.000 0.000 0.318 187 W C 2.601 179.209 176.519 0.149 0.000 1.248 187 W CA 2.278 59.694 57.345 0.118 0.000 1.263 187 W CB -0.418 29.100 29.460 0.098 0.000 1.147 187 W HN 0.129 nan 8.180 nan 0.000 0.494 188 S N 1.112 117.030 115.700 0.363 0.000 2.353 188 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 188 S C 1.974 176.656 174.600 0.138 0.000 1.035 188 S CA 1.624 60.002 58.200 0.297 0.000 1.025 188 S CB -0.885 62.447 63.200 0.219 0.000 0.902 188 S HN 0.257 nan 8.310 nan 0.000 0.440 189 L N 1.012 122.281 121.223 0.076 0.000 2.127 189 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 189 L C 2.688 179.596 176.870 0.064 0.000 1.089 189 L CA 1.222 56.090 54.840 0.047 0.000 0.757 189 L CB -1.343 40.733 42.059 0.029 0.000 0.899 189 L HN 0.448 nan 8.230 nan 0.000 0.434 190 G N -0.482 108.313 108.800 -0.007 0.000 2.480 190 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 190 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 190 G C 1.615 176.443 174.900 -0.120 0.000 1.200 190 G CA 1.039 46.084 45.100 -0.092 0.000 0.782 190 G HN 0.423 nan 8.290 nan 0.000 0.554 191 C N 0.325 119.531 119.300 -0.157 0.000 2.422 191 C HA 0.075 4.535 4.460 -0.000 0.000 0.279 191 C C 2.828 177.852 174.990 0.057 0.000 1.305 191 C CA 0.319 59.282 59.018 -0.091 0.000 1.757 191 C CB -0.977 26.837 27.740 0.122 0.000 1.962 191 C HN 0.450 nan 8.230 nan 0.000 0.499 192 I N -0.226 120.429 120.570 0.142 0.000 2.286 192 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 192 I C 2.445 178.666 176.117 0.173 0.000 1.104 192 I CA 1.521 62.916 61.300 0.158 0.000 1.397 192 I CB -0.614 37.435 38.000 0.082 0.000 1.072 192 I HN 0.359 nan 8.210 nan 0.000 0.417 193 F N 2.001 121.939 119.950 -0.019 0.000 2.063 193 F HA -0.402 4.125 4.527 -0.000 0.000 0.298 193 F C 2.613 178.375 175.800 -0.063 0.000 1.109 193 F CA 1.586 59.566 58.000 -0.033 0.000 1.212 193 F CB 0.008 38.955 39.000 -0.089 0.000 0.973 193 F HN 0.078 nan 8.300 nan 0.000 0.480 194 A N -0.260 122.414 122.820 -0.243 0.000 1.908 194 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 194 A C 2.028 179.487 177.584 -0.209 0.000 1.181 194 A CA 1.950 53.764 52.037 -0.373 0.000 0.627 194 A CB -0.986 17.780 19.000 -0.389 0.000 0.818 194 A HN 0.630 nan 8.150 nan 0.000 0.445 195 E N -0.845 119.300 120.200 -0.090 0.000 2.106 195 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 195 E C 2.042 178.649 176.600 0.013 0.000 0.984 195 E CA 1.064 57.446 56.400 -0.030 0.000 0.806 195 E CB -0.174 29.568 29.700 0.070 0.000 0.750 195 E HN 0.652 nan 8.360 nan 0.000 0.458 196 M N -0.180 119.462 119.600 0.071 0.000 2.159 196 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 196 M C 2.214 178.549 176.300 0.059 0.000 1.063 196 M CA 0.977 56.351 55.300 0.124 0.000 1.110 196 M CB 0.054 32.803 32.600 0.249 0.000 1.374 196 M HN 0.101 nan 8.290 nan 0.000 0.411 197 V N 0.131 120.040 119.914 -0.009 0.000 2.244 197 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 197 V C 2.597 178.651 176.094 -0.067 0.000 1.042 197 V CA 2.423 64.690 62.300 -0.055 0.000 1.006 197 V CB -1.169 30.549 31.823 -0.174 0.000 0.641 197 V HN 0.624 nan 8.190 nan 0.000 0.446 198 T N -2.743 111.752 114.554 -0.097 0.000 3.014 198 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 198 T C 1.196 175.856 174.700 -0.068 0.000 1.078 198 T CA 0.734 62.778 62.100 -0.093 0.000 1.135 198 T CB -0.103 68.690 68.868 -0.125 0.000 0.895 198 T HN 0.514 nan 8.240 nan 0.000 0.480 199 R N 0.450 120.920 120.500 -0.050 0.000 3.908 199 R HA -0.119 4.221 4.340 -0.000 0.000 0.381 199 R C -0.183 176.101 176.300 -0.028 0.000 1.135 199 R CA 1.044 57.125 56.100 -0.031 0.000 0.990 199 R CB -2.112 28.162 30.300 -0.044 0.000 1.557 199 R HN 0.796 nan 8.270 nan 0.000 0.535 200 R N -0.725 119.744 120.500 -0.052 0.000 2.698 200 R HA 0.758 5.098 4.340 -0.000 0.000 0.275 200 R C -0.590 175.646 176.300 -0.107 0.000 1.001 200 R CA -0.452 55.612 56.100 -0.060 0.000 0.896 200 R CB 1.476 31.724 30.300 -0.087 0.000 1.218 200 R HN 0.062 nan 8.270 nan 0.000 0.462 201 A N 2.407 125.165 122.820 -0.103 0.000 2.591 201 A HA -0.047 4.273 4.320 -0.000 0.000 0.244 201 A C 0.908 178.273 177.584 -0.366 0.000 1.031 201 A CA -0.132 51.781 52.037 -0.208 0.000 0.767 201 A CB 0.030 18.772 19.000 -0.431 0.000 0.942 201 A HN 0.788 nan 8.150 nan 0.000 0.514 202 L N 2.904 123.865 121.223 -0.436 0.000 2.072 202 L HA 0.207 4.547 4.340 -0.000 0.000 0.205 202 L C 0.590 176.962 176.870 -0.829 0.000 1.079 202 L CA 1.659 56.086 54.840 -0.687 0.000 0.752 202 L CB -0.151 41.344 42.059 -0.940 0.000 0.906 202 L HN 0.616 nan 8.230 nan 0.000 0.436 203 F N 1.334 121.110 119.950 -0.290 0.000 2.449 203 F HA 0.393 4.920 4.527 0.000 0.000 0.329 203 F C -2.012 173.449 175.800 -0.566 0.000 1.245 203 F CA -1.778 56.044 58.000 -0.295 0.000 1.193 203 F CB 0.561 39.492 39.000 -0.116 0.000 1.425 203 F HN -0.001 nan 8.300 nan 0.000 0.544 204 P HA 0.114 nan 4.420 nan 0.000 0.220 204 P C 0.630 177.507 177.300 -0.705 0.000 1.806 204 P CA 0.207 62.386 63.100 -1.536 0.000 0.976 204 P CB 0.180 31.043 31.700 -1.395 0.000 1.952 205 G N 1.722 110.337 108.800 -0.308 0.000 2.544 205 G HA2 0.199 4.159 3.960 -0.000 0.000 0.242 205 G HA3 0.199 4.159 3.960 -0.000 0.000 0.242 205 G C 0.011 175.011 174.900 0.166 0.000 1.247 205 G CA -0.393 44.694 45.100 -0.021 0.000 0.840 205 G HN 0.296 nan 8.290 nan 0.000 0.578 206 D N -1.986 118.470 120.400 0.093 0.000 2.788 206 D HA 0.351 4.991 4.640 -0.000 0.000 0.289 206 D C 0.270 176.597 176.300 0.045 0.000 1.340 206 D CA -0.096 53.976 54.000 0.120 0.000 0.831 206 D CB 0.273 41.138 40.800 0.109 0.000 1.103 206 D HN 0.578 nan 8.370 nan 0.000 0.476 207 S N -1.897 113.811 115.700 0.015 0.000 2.688 207 S HA 0.178 4.648 4.470 -0.000 0.000 0.269 207 S C 0.230 174.789 174.600 -0.068 0.000 1.060 207 S CA -0.860 57.320 58.200 -0.032 0.000 0.844 207 S CB 0.858 64.022 63.200 -0.059 0.000 1.095 207 S HN -0.117 nan 8.310 nan 0.000 0.466 208 E N 0.031 120.180 120.200 -0.084 0.000 2.031 208 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 208 E C 1.715 178.191 176.600 -0.207 0.000 0.994 208 E CA 1.579 57.912 56.400 -0.111 0.000 0.800 208 E CB -0.248 29.403 29.700 -0.082 0.000 0.752 208 E HN 0.558 nan 8.360 nan 0.000 0.447 209 I N 1.780 122.186 120.570 -0.273 0.000 2.361 209 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 209 I C 1.809 177.500 176.117 -0.709 0.000 1.133 209 I CA 1.513 62.505 61.300 -0.513 0.000 1.413 209 I CB -0.196 37.509 38.000 -0.490 0.000 1.073 209 I HN 0.015 nan 8.210 nan 0.000 0.424 210 D N -0.516 119.640 120.400 -0.406 0.000 2.097 210 D HA -0.266 4.374 4.640 -0.000 0.000 0.195 210 D C 2.159 178.337 176.300 -0.205 0.000 0.989 210 D CA 1.291 55.127 54.000 -0.272 0.000 0.827 210 D CB -0.128 40.600 40.800 -0.119 0.000 0.966 210 D HN 0.333 nan 8.370 nan 0.000 0.456 211 Q N 0.161 119.855 119.800 -0.177 0.000 2.045 211 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 211 Q C 2.287 178.129 176.000 -0.262 0.000 0.991 211 Q CA 1.401 57.112 55.803 -0.153 0.000 0.851 211 Q CB -0.673 28.002 28.738 -0.105 0.000 0.911 211 Q HN 0.416 nan 8.270 nan 0.000 0.418 212 L N -0.733 120.281 121.223 -0.348 0.000 1.990 212 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 212 L C 2.318 178.920 176.870 -0.447 0.000 1.072 212 L CA 1.763 56.291 54.840 -0.520 0.000 0.755 212 L CB -0.486 41.294 42.059 -0.466 0.000 0.889 212 L HN 0.396 nan 8.230 nan 0.000 0.432 213 F N -0.502 119.263 119.950 -0.309 0.000 2.186 213 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 213 F C 2.736 178.476 175.800 -0.100 0.000 1.090 213 F CA 0.412 58.334 58.000 -0.130 0.000 1.307 213 F CB -0.165 38.823 39.000 -0.020 0.000 1.019 213 F HN 0.074 nan 8.300 nan 0.000 0.489 214 R N 0.431 120.966 120.500 0.058 0.000 2.120 214 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 214 R C 2.071 178.344 176.300 -0.044 0.000 1.123 214 R CA 1.106 57.233 56.100 0.046 0.000 0.975 214 R CB -0.279 30.052 30.300 0.051 0.000 0.866 214 R HN 0.358 nan 8.270 nan 0.000 0.446 215 I N -0.071 120.319 120.570 -0.300 0.000 2.141 215 I HA -0.258 3.912 4.170 -0.000 0.000 0.236 215 I C 1.950 178.101 176.117 0.056 0.000 1.071 215 I CA 1.478 62.519 61.300 -0.432 0.000 1.345 215 I CB -0.480 37.192 38.000 -0.547 0.000 1.066 215 I HN 0.102 nan 8.210 nan 0.000 0.406 216 F N 1.138 121.166 119.950 0.130 0.000 2.085 216 F HA -0.364 4.163 4.527 -0.000 0.000 0.299 216 F C 2.860 178.721 175.800 0.101 0.000 1.096 216 F CA 1.530 59.615 58.000 0.142 0.000 1.227 216 F CB -0.611 38.425 39.000 0.061 0.000 0.983 216 F HN 0.137 nan 8.300 nan 0.000 0.482 217 R N 0.600 121.256 120.500 0.260 0.000 2.105 217 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 217 R C 1.343 177.737 176.300 0.156 0.000 1.135 217 R CA 2.066 58.264 56.100 0.164 0.000 0.967 217 R CB -0.698 29.677 30.300 0.126 0.000 0.861 217 R HN 0.131 nan 8.270 nan 0.000 0.442 218 T N -0.177 114.494 114.554 0.195 0.000 3.069 218 T HA 0.275 4.625 4.350 -0.000 0.000 0.252 218 T C 1.138 175.947 174.700 0.182 0.000 1.053 218 T CA 0.091 62.303 62.100 0.187 0.000 0.964 218 T CB 0.411 69.444 68.868 0.276 0.000 1.005 218 T HN 0.187 nan 8.240 nan 0.000 0.532 219 L N -0.192 121.171 121.223 0.233 0.000 3.076 219 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 219 L C 0.741 177.819 176.870 0.347 0.000 1.152 219 L CA -0.273 54.717 54.840 0.250 0.000 0.996 219 L CB 0.792 42.955 42.059 0.173 0.000 1.453 219 L HN 0.340 nan 8.230 nan 0.000 0.571 220 G N 1.545 110.522 108.800 0.295 0.000 3.421 220 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 220 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 220 G C 0.027 174.932 174.900 0.007 0.000 1.056 220 G CA -0.343 44.847 45.100 0.149 0.000 0.891 220 G HN -0.039 nan 8.290 nan 0.000 0.514 252 V N 2.890 122.709 119.914 -0.160 0.000 2.266 252 V HA 0.352 4.472 4.120 -0.000 0.000 0.271 252 V C -1.609 174.402 176.094 -0.139 0.000 1.032 252 V CA -0.835 61.355 62.300 -0.183 0.000 0.806 252 V CB 0.678 32.338 31.823 -0.273 0.000 1.052 252 V HN 0.409 nan 8.190 nan 0.000 0.449 253 P HA -0.033 nan 4.420 nan 0.000 0.211 253 P C -1.171 176.091 177.300 -0.064 0.000 1.179 253 P CA 1.401 64.457 63.100 -0.074 0.000 0.910 253 P CB -0.820 30.843 31.700 -0.062 0.000 0.785 254 P HA -0.007 nan 4.420 nan 0.000 0.231 254 P C 0.144 177.428 177.300 -0.026 0.000 1.158 254 P CA 0.403 63.481 63.100 -0.037 0.000 0.763 254 P CB -0.176 31.504 31.700 -0.033 0.000 0.805 255 L N 1.363 122.552 121.223 -0.057 0.000 2.305 255 L HA 0.191 4.531 4.340 -0.000 0.000 0.281 255 L C 0.486 177.349 176.870 -0.013 0.000 1.085 255 L CA -0.609 54.203 54.840 -0.047 0.000 0.813 255 L CB 0.170 42.127 42.059 -0.170 0.000 1.157 255 L HN -0.110 nan 8.230 nan 0.000 0.436 256 D N 2.581 123.017 120.400 0.059 0.000 2.380 256 D HA -0.045 4.595 4.640 -0.000 0.000 0.254 256 D C 0.727 177.064 176.300 0.061 0.000 1.288 256 D CA -0.103 53.940 54.000 0.071 0.000 1.008 256 D CB 0.245 41.115 40.800 0.117 0.000 1.099 256 D HN 0.697 nan 8.370 nan 0.000 0.537 257 E N -0.363 119.878 120.200 0.069 0.000 2.017 257 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 257 E C 1.171 177.829 176.600 0.096 0.000 0.997 257 E CA 1.208 57.645 56.400 0.060 0.000 0.804 257 E CB -0.061 29.669 29.700 0.051 0.000 0.757 257 E HN 0.339 nan 8.360 nan 0.000 0.448 258 D N 0.277 120.774 120.400 0.162 0.000 2.116 258 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 258 D C 1.844 178.266 176.300 0.204 0.000 0.998 258 D CA 1.428 55.596 54.000 0.281 0.000 0.836 258 D CB -0.945 40.082 40.800 0.379 0.000 0.951 258 D HN 0.425 nan 8.370 nan 0.000 0.449 259 G N 1.293 110.153 108.800 0.100 0.000 2.672 259 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 259 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 259 G C 1.623 176.394 174.900 -0.215 0.000 1.238 259 G CA 1.247 46.152 45.100 -0.325 0.000 0.791 259 G HN 0.268 nan 8.290 nan 0.000 0.606 260 R N 0.046 120.472 120.500 -0.122 0.000 2.117 260 R HA -0.094 4.246 4.340 -0.000 0.000 0.243 260 R C 2.929 179.192 176.300 -0.062 0.000 1.143 260 R CA 1.458 57.491 56.100 -0.112 0.000 0.968 260 R CB -0.521 29.738 30.300 -0.068 0.000 0.863 260 R HN 0.452 nan 8.270 nan 0.000 0.444 261 S N 0.835 116.537 115.700 0.003 0.000 2.368 261 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 261 S C 1.888 176.495 174.600 0.011 0.000 1.029 261 S CA 0.832 59.075 58.200 0.072 0.000 0.988 261 S CB -0.099 63.225 63.200 0.206 0.000 0.838 261 S HN 0.232 nan 8.310 nan 0.000 0.462 262 L N 1.729 122.841 121.223 -0.185 0.000 2.005 262 L HA 0.082 4.421 4.340 -0.000 0.000 0.207 262 L C 2.187 178.972 176.870 -0.142 0.000 1.072 262 L CA 1.836 56.424 54.840 -0.419 0.000 0.744 262 L CB -1.201 40.324 42.059 -0.892 0.000 0.895 262 L HN 0.433 nan 8.230 nan 0.000 0.433 263 L N -0.449 120.732 121.223 -0.071 0.000 2.021 263 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 263 L C 2.716 179.544 176.870 -0.070 0.000 1.074 263 L CA 2.424 57.240 54.840 -0.040 0.000 0.760 263 L CB -1.452 40.489 42.059 -0.198 0.000 0.889 263 L HN 0.596 nan 8.230 nan 0.000 0.433 264 S N -1.650 114.019 115.700 -0.051 0.000 2.402 264 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 264 S C 1.887 176.525 174.600 0.064 0.000 1.021 264 S CA 1.307 59.498 58.200 -0.015 0.000 0.974 264 S CB -0.246 62.961 63.200 0.011 0.000 0.800 264 S HN 0.735 nan 8.310 nan 0.000 0.484 265 Q N -0.350 119.500 119.800 0.083 0.000 2.331 265 Q HA 0.207 4.547 4.340 -0.000 0.000 0.203 265 Q C 2.062 178.134 176.000 0.119 0.000 0.944 265 Q CA 0.814 56.709 55.803 0.153 0.000 0.892 265 Q CB -0.062 28.742 28.738 0.112 0.000 0.983 265 Q HN 0.596 nan 8.270 nan 0.000 0.482 266 M N -0.228 119.401 119.600 0.049 0.000 2.349 266 M HA -0.023 4.457 4.480 -0.000 0.000 0.266 266 M C 0.891 177.195 176.300 0.006 0.000 1.076 266 M CA 1.001 56.324 55.300 0.038 0.000 1.126 266 M CB 0.395 32.998 32.600 0.005 0.000 1.392 266 M HN 0.131 nan 8.290 nan 0.000 0.440 267 L N -0.746 120.435 121.223 -0.070 0.000 2.984 267 L HA 0.184 4.524 4.340 -0.000 0.000 0.246 267 L C -0.066 176.853 176.870 0.082 0.000 1.268 267 L CA -0.444 54.257 54.840 -0.233 0.000 1.054 267 L CB -0.624 41.140 42.059 -0.491 0.000 1.393 267 L HN 0.126 nan 8.230 nan 0.000 0.532 268 H N -1.287 117.853 119.070 0.118 0.000 2.886 268 H HA -0.017 4.539 4.556 -0.000 0.000 0.329 268 H C 0.673 176.128 175.328 0.213 0.000 1.044 268 H CA 0.530 56.659 56.048 0.135 0.000 1.456 268 H CB 0.733 30.579 29.762 0.141 0.000 1.464 268 H HN 0.063 nan 8.280 nan 0.000 0.573 269 Y N 1.159 121.592 120.300 0.221 0.000 2.097 269 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 269 Y C 1.441 177.463 175.900 0.205 0.000 1.152 269 Y CA 1.905 60.121 58.100 0.194 0.000 1.136 269 Y CB -0.162 38.357 38.460 0.100 0.000 0.975 269 Y HN 0.661 nan 8.280 nan 0.000 0.498 270 D N 0.383 121.054 120.400 0.452 0.000 2.343 270 D HA 0.021 4.661 4.640 -0.000 0.000 0.255 270 D C -2.029 174.435 176.300 0.273 0.000 1.187 270 D CA -1.803 52.393 54.000 0.327 0.000 0.875 270 D CB 1.462 42.452 40.800 0.317 0.000 1.136 270 D HN 0.030 nan 8.370 nan 0.000 0.469 271 P HA -0.101 nan 4.420 nan 0.000 0.215 271 P C 0.943 178.305 177.300 0.104 0.000 1.157 271 P CA 0.833 64.022 63.100 0.148 0.000 0.868 271 P CB 0.281 32.051 31.700 0.117 0.000 0.788 272 N N -0.810 117.941 118.700 0.084 0.000 2.348 272 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 272 N C 1.182 176.704 175.510 0.021 0.000 1.019 272 N CA 1.059 54.138 53.050 0.048 0.000 0.880 272 N CB -0.305 38.208 38.487 0.044 0.000 0.965 272 N HN 0.108 nan 8.380 nan 0.000 0.437 273 K N -0.013 120.392 120.400 0.007 0.000 2.358 273 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 273 K C 0.363 176.813 176.600 -0.251 0.000 1.030 273 K CA -0.190 56.005 56.287 -0.153 0.000 1.097 273 K CB 0.717 33.071 32.500 -0.243 0.000 0.862 273 K HN 0.128 nan 8.250 nan 0.000 0.534 274 R N 1.429 121.919 120.500 -0.016 0.000 2.590 274 R HA 0.149 4.489 4.340 -0.000 0.000 0.274 274 R C 0.161 176.489 176.300 0.048 0.000 1.061 274 R CA -0.122 56.026 56.100 0.080 0.000 1.081 274 R CB 0.317 30.735 30.300 0.197 0.000 0.984 274 R HN 0.047 nan 8.270 nan 0.000 0.448 275 I N 3.031 123.641 120.570 0.066 0.000 2.775 275 I HA -0.101 4.069 4.170 -0.000 0.000 0.290 275 I C 0.420 176.600 176.117 0.105 0.000 1.203 275 I CA 0.595 61.941 61.300 0.078 0.000 1.433 275 I CB 0.718 38.771 38.000 0.088 0.000 1.354 275 I HN 0.797 nan 8.210 nan 0.000 0.579 276 S N 5.827 121.590 115.700 0.105 0.000 2.632 276 S HA 0.390 4.860 4.470 -0.000 0.000 0.267 276 S C 1.001 175.681 174.600 0.134 0.000 1.276 276 S CA -0.137 58.142 58.200 0.132 0.000 0.998 276 S CB 1.728 65.001 63.200 0.121 0.000 0.953 276 S HN 0.783 nan 8.310 nan 0.000 0.547 277 A N 1.941 124.848 122.820 0.145 0.000 1.877 277 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 277 A C 2.176 179.808 177.584 0.079 0.000 1.186 277 A CA 1.704 53.792 52.037 0.086 0.000 0.620 277 A CB -1.072 17.937 19.000 0.016 0.000 0.822 277 A HN 0.971 nan 8.150 nan 0.000 0.443 278 K N -0.282 120.171 120.400 0.088 0.000 2.015 278 K HA -0.228 4.092 4.320 -0.000 0.000 0.216 278 K C 2.212 178.876 176.600 0.107 0.000 1.052 278 K CA 1.620 57.957 56.287 0.084 0.000 0.937 278 K CB -0.465 32.089 32.500 0.089 0.000 0.719 278 K HN 0.375 nan 8.250 nan 0.000 0.446 279 A N 1.125 124.016 122.820 0.118 0.000 1.863 279 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 279 A C 2.391 180.091 177.584 0.195 0.000 1.233 279 A CA 2.882 55.004 52.037 0.140 0.000 0.655 279 A CB -1.443 17.633 19.000 0.127 0.000 0.839 279 A HN 0.581 nan 8.150 nan 0.000 0.454 280 A N -0.809 122.130 122.820 0.197 0.000 2.054 280 A HA -0.177 4.143 4.320 -0.000 0.000 0.223 280 A C 2.116 179.940 177.584 0.401 0.000 1.169 280 A CA 1.826 54.031 52.037 0.280 0.000 0.655 280 A CB -0.742 18.388 19.000 0.217 0.000 0.812 280 A HN 0.559 nan 8.150 nan 0.000 0.462 281 L N -1.703 119.664 121.223 0.240 0.000 2.201 281 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 281 L C 2.733 179.795 176.870 0.321 0.000 1.105 281 L CA 0.947 55.907 54.840 0.200 0.000 0.775 281 L CB -0.302 41.797 42.059 0.068 0.000 0.913 281 L HN 0.467 nan 8.230 nan 0.000 0.440 282 A N -2.414 120.582 122.820 0.292 0.000 2.267 282 A HA -0.030 4.290 4.320 -0.000 0.000 0.213 282 A C 0.983 178.732 177.584 0.275 0.000 1.192 282 A CA -0.180 52.003 52.037 0.244 0.000 0.851 282 A CB -0.433 18.665 19.000 0.164 0.000 0.881 282 A HN 0.310 nan 8.150 nan 0.000 0.494 283 H N 0.882 120.125 119.070 0.288 0.000 2.871 283 H HA 0.082 4.638 4.556 -0.000 0.000 0.355 283 H C -1.772 173.680 175.328 0.207 0.000 1.092 283 H CA -0.981 55.208 56.048 0.235 0.000 1.420 283 H CB 1.134 31.037 29.762 0.235 0.000 1.400 283 H HN 0.004 nan 8.280 nan 0.000 0.604 284 P HA -0.175 nan 4.420 nan 0.000 0.219 284 P C 1.438 178.769 177.300 0.052 0.000 1.146 284 P CA 0.876 63.896 63.100 -0.134 0.000 0.808 284 P CB -0.257 31.281 31.700 -0.271 0.000 0.779 285 F N -0.645 119.391 119.950 0.144 0.000 2.287 285 F HA -0.164 4.363 4.527 0.000 0.000 0.301 285 F C 1.256 176.888 175.800 -0.279 0.000 1.069 285 F CA 1.340 59.271 58.000 -0.114 0.000 1.372 285 F CB -0.526 38.260 39.000 -0.356 0.000 1.056 285 F HN -0.181 nan 8.300 nan 0.000 0.523 286 F N 0.355 120.312 119.950 0.013 0.000 2.664 286 F HA 0.118 4.645 4.527 -0.000 0.000 0.303 286 F C 2.109 177.737 175.800 -0.287 0.000 1.092 286 F CA 0.124 57.984 58.000 -0.233 0.000 1.305 286 F CB -0.835 38.068 39.000 -0.162 0.000 1.054 286 F HN 0.148 nan 8.300 nan 0.000 0.565 287 Q N 0.075 119.846 119.800 -0.048 0.000 2.167 287 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 287 Q C 0.456 176.392 176.000 -0.107 0.000 0.970 287 Q CA 1.813 57.579 55.803 -0.062 0.000 0.855 287 Q CB -0.558 28.155 28.738 -0.041 0.000 0.911 287 Q HN 0.338 nan 8.270 nan 0.000 0.438 288 D N 0.513 120.824 120.400 -0.149 0.000 2.368 288 D HA 0.072 4.712 4.640 -0.000 0.000 0.218 288 D C 0.331 176.530 176.300 -0.167 0.000 1.112 288 D CA -0.420 53.494 54.000 -0.143 0.000 0.834 288 D CB 0.160 40.881 40.800 -0.131 0.000 0.953 288 D HN 0.104 nan 8.370 nan 0.000 0.505 289 V N 1.574 121.359 119.914 -0.216 0.000 2.720 289 V HA 0.211 4.331 4.120 -0.000 0.000 0.307 289 V C 0.424 176.428 176.094 -0.150 0.000 1.071 289 V CA 0.970 63.137 62.300 -0.221 0.000 1.199 289 V CB 0.407 31.979 31.823 -0.419 0.000 0.900 289 V HN 0.579 nan 8.190 nan 0.000 0.494 290 T N 3.426 117.925 114.554 -0.092 0.000 2.724 290 T HA 0.485 4.835 4.350 -0.000 0.000 0.274 290 T C -0.373 174.318 174.700 -0.015 0.000 0.984 290 T CA -0.840 61.231 62.100 -0.049 0.000 1.024 290 T CB 1.511 70.351 68.868 -0.047 0.000 1.320 290 T HN 0.664 nan 8.240 nan 0.000 0.555 291 K N 2.205 122.602 120.400 -0.005 0.000 2.606 291 K HA 0.360 4.679 4.320 -0.000 0.000 0.196 291 K C -2.453 174.136 176.600 -0.019 0.000 1.048 291 K CA -1.808 54.481 56.287 0.003 0.000 1.017 291 K CB 0.371 32.888 32.500 0.028 0.000 1.413 291 K HN 0.460 nan 8.250 nan 0.000 0.568 292 P HA 0.079 nan 4.420 nan 0.000 0.274 292 P C -0.203 177.069 177.300 -0.047 0.000 1.231 292 P CA -0.489 62.586 63.100 -0.042 0.000 0.790 292 P CB 1.131 32.801 31.700 -0.049 0.000 0.951 293 V N 3.279 123.180 119.914 -0.021 0.000 2.775 293 V HA 0.253 4.373 4.120 -0.000 0.000 0.299 293 V C -1.571 174.524 176.094 0.002 0.000 1.062 293 V CA -1.117 61.175 62.300 -0.014 0.000 1.063 293 V CB 0.299 32.121 31.823 -0.003 0.000 0.994 293 V HN 0.675 nan 8.190 nan 0.000 0.483 294 P HA 0.201 nan 4.420 nan 0.000 0.287 294 P C -0.783 176.604 177.300 0.145 0.000 1.270 294 P CA -0.499 62.655 63.100 0.091 0.000 0.844 294 P CB 0.754 32.420 31.700 -0.056 0.000 1.068 295 H N 4.044 123.212 119.070 0.163 0.000 3.157 295 H HA 0.220 4.776 4.556 -0.000 0.000 0.260 295 H C -0.691 174.732 175.328 0.158 0.000 1.232 295 H CA 0.032 56.155 56.048 0.126 0.000 1.488 295 H CB -0.439 29.389 29.762 0.109 0.000 1.548 295 H HN 0.284 nan 8.280 nan 0.000 0.487 296 L N 3.764 124.855 121.223 -0.221 0.000 2.416 296 L HA 0.753 5.093 4.340 -0.000 0.000 0.263 296 L C 0.832 177.531 176.870 -0.285 0.000 1.065 296 L CA -0.547 54.195 54.840 -0.163 0.000 0.798 296 L CB 1.246 43.196 42.059 -0.181 0.000 1.267 296 L HN 0.742 nan 8.230 nan 0.000 0.467 297 R N 0.000 120.439 120.500 -0.102 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535