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 2ih3_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 2 I N 1.126 121.679 120.570 -0.029 0.000 2.452 2 I HA 0.080 4.250 4.170 0.000 0.000 0.287 2 I C 0.164 176.264 176.117 -0.029 0.000 1.079 2 I CA -0.439 60.847 61.300 -0.025 0.000 1.387 2 I CB 0.445 38.422 38.000 -0.038 0.000 1.404 2 I HN 0.155 nan 8.210 nan 0.000 0.522 3 L N 8.604 129.822 121.223 -0.009 0.000 2.276 3 L HA 0.405 4.745 4.340 0.000 0.000 0.286 3 L C -0.871 176.001 176.870 0.003 0.000 1.061 3 L CA -0.155 54.685 54.840 0.000 0.000 0.807 3 L CB 0.838 42.906 42.059 0.014 0.000 1.177 3 L HN 0.341 nan 8.230 nan 0.000 0.429 4 L N 5.019 126.242 121.223 0.001 0.000 2.298 4 L HA 0.508 4.848 4.340 0.000 0.000 0.284 4 L C -0.021 176.872 176.870 0.038 0.000 1.013 4 L CA -0.040 54.800 54.840 -0.000 0.000 0.824 4 L CB 1.317 43.345 42.059 -0.051 0.000 1.221 4 L HN 0.621 nan 8.230 nan 0.000 0.418 5 T N 3.692 118.280 114.554 0.056 0.000 2.749 5 T HA 0.441 4.791 4.350 0.000 0.000 0.287 5 T C -0.018 174.742 174.700 0.100 0.000 0.970 5 T CA -0.437 61.707 62.100 0.074 0.000 0.980 5 T CB 0.816 69.724 68.868 0.066 0.000 0.924 5 T HN 0.388 nan 8.240 nan 0.000 0.456 6 Q N 2.151 122.019 119.800 0.114 0.000 2.372 6 Q HA 0.594 4.934 4.340 0.000 0.000 0.259 6 Q C -0.671 175.410 176.000 0.135 0.000 0.993 6 Q CA -0.505 55.392 55.803 0.157 0.000 0.854 6 Q CB 1.633 30.477 28.738 0.176 0.000 1.231 6 Q HN 0.603 nan 8.270 nan 0.000 0.462 7 S N 3.023 118.802 115.700 0.132 0.000 2.546 7 S HA 0.607 5.077 4.470 0.000 0.000 0.272 7 S C -2.575 172.075 174.600 0.083 0.000 1.140 7 S CA -1.172 57.084 58.200 0.093 0.000 0.920 7 S CB 1.239 64.481 63.200 0.070 0.000 1.083 7 S HN 0.426 nan 8.310 nan 0.000 0.476 8 P HA 0.331 nan 4.420 nan 0.000 0.274 8 P C 0.410 177.756 177.300 0.077 0.000 1.237 8 P CA -0.416 62.715 63.100 0.052 0.000 0.793 8 P CB 0.830 32.544 31.700 0.024 0.000 0.977 9 A N 1.864 124.726 122.820 0.070 0.000 2.119 9 A HA 0.121 4.441 4.320 0.000 0.000 0.217 9 A C 1.162 178.797 177.584 0.086 0.000 1.153 9 A CA 0.751 52.836 52.037 0.080 0.000 0.692 9 A CB -0.507 18.531 19.000 0.063 0.000 0.799 9 A HN 0.553 nan 8.150 nan 0.000 0.458 10 I N -0.085 120.525 120.570 0.068 0.000 2.534 10 I HA 0.367 4.537 4.170 0.000 0.000 0.288 10 I C -1.567 174.569 176.117 0.032 0.000 1.077 10 I CA -0.725 60.615 61.300 0.068 0.000 1.051 10 I CB 2.146 40.181 38.000 0.058 0.000 1.234 10 I HN -0.022 nan 8.210 nan 0.000 0.425 11 L N 5.211 126.444 121.223 0.017 0.000 2.356 11 L HA 0.530 4.870 4.340 0.000 0.000 0.277 11 L C -0.490 176.359 176.870 -0.035 0.000 0.996 11 L CA -0.003 54.796 54.840 -0.067 0.000 0.822 11 L CB 1.879 43.797 42.059 -0.235 0.000 1.256 11 L HN 0.485 nan 8.230 nan 0.000 0.413 12 S N 3.599 119.283 115.700 -0.026 0.000 2.456 12 S HA 0.770 5.240 4.470 0.000 0.000 0.316 12 S C -0.671 173.915 174.600 -0.024 0.000 1.089 12 S CA -0.513 57.691 58.200 0.007 0.000 1.101 12 S CB 1.738 64.962 63.200 0.041 0.000 0.995 12 S HN 0.478 nan 8.310 nan 0.000 0.468 13 V N 2.651 122.548 119.914 -0.027 0.000 3.141 13 V HA 0.707 4.827 4.120 0.000 0.000 0.312 13 V C -0.475 175.599 176.094 -0.033 0.000 1.157 13 V CA -0.543 61.727 62.300 -0.049 0.000 1.041 13 V CB 2.504 34.272 31.823 -0.091 0.000 1.071 13 V HN 0.820 nan 8.190 nan 0.000 0.441 14 S N 3.623 119.297 115.700 -0.043 0.000 2.616 14 S HA 0.561 5.031 4.470 0.000 0.000 0.277 14 S C -2.721 171.846 174.600 -0.055 0.000 1.234 14 S CA -0.912 57.261 58.200 -0.045 0.000 1.028 14 S CB 1.365 64.541 63.200 -0.040 0.000 0.988 14 S HN 0.742 nan 8.310 nan 0.000 0.522 15 P HA 0.147 nan 4.420 nan 0.000 0.262 15 P C 0.917 178.184 177.300 -0.056 0.000 1.182 15 P CA 1.083 64.148 63.100 -0.059 0.000 0.761 15 P CB 0.083 31.746 31.700 -0.063 0.000 0.795 16 G N 1.482 110.246 108.800 -0.060 0.000 2.199 16 G HA2 -0.276 3.685 3.960 0.000 0.000 0.254 16 G HA3 -0.276 3.685 3.960 0.000 0.000 0.254 16 G C 0.272 175.130 174.900 -0.069 0.000 0.982 16 G CA 0.027 45.090 45.100 -0.062 0.000 0.632 16 G HN 0.610 nan 8.290 nan 0.000 0.529 17 E N 0.205 120.362 120.200 -0.072 0.000 2.345 17 E HA 0.494 4.844 4.350 0.000 0.000 0.259 17 E C 0.571 177.112 176.600 -0.099 0.000 1.117 17 E CA -0.883 55.471 56.400 -0.078 0.000 0.913 17 E CB 0.452 30.108 29.700 -0.074 0.000 1.057 17 E HN 0.332 nan 8.360 nan 0.000 0.432 18 R N 2.257 122.696 120.500 -0.101 0.000 2.297 18 R HA 0.341 4.681 4.340 0.000 0.000 0.308 18 R C -1.230 174.983 176.300 -0.144 0.000 1.029 18 R CA -0.387 55.641 56.100 -0.120 0.000 0.929 18 R CB 1.144 31.384 30.300 -0.101 0.000 1.046 18 R HN 0.305 nan 8.270 nan 0.000 0.461 19 V N 2.888 122.692 119.914 -0.184 0.000 2.914 19 V HA 0.598 4.718 4.120 0.000 0.000 0.314 19 V C -1.230 174.692 176.094 -0.287 0.000 1.084 19 V CA -0.380 61.762 62.300 -0.262 0.000 0.963 19 V CB 2.688 34.305 31.823 -0.343 0.000 1.025 19 V HN 0.900 nan 8.190 nan 0.000 0.432 20 S N 4.655 120.145 115.700 -0.349 0.000 2.571 20 S HA 0.721 5.191 4.470 0.000 0.000 0.284 20 S C -1.261 173.124 174.600 -0.359 0.000 1.128 20 S CA -0.254 57.791 58.200 -0.257 0.000 0.970 20 S CB 1.351 64.472 63.200 -0.132 0.000 1.039 20 S HN 0.523 nan 8.310 nan 0.000 0.485 21 F N 1.615 121.448 119.950 -0.194 0.000 2.422 21 F HA 0.628 5.155 4.527 0.000 0.000 0.333 21 F C 0.876 176.710 175.800 0.057 0.000 1.095 21 F CA -0.564 57.376 58.000 -0.099 0.000 1.038 21 F CB 1.647 40.519 39.000 -0.214 0.000 1.156 21 F HN 0.459 nan 8.300 nan 0.000 0.483 22 S N 1.933 117.838 115.700 0.342 0.000 2.509 22 S HA 0.654 5.124 4.470 0.000 0.000 0.297 22 S C -1.206 173.665 174.600 0.451 0.000 1.118 22 S CA -0.475 57.933 58.200 0.348 0.000 1.074 22 S CB 1.121 64.433 63.200 0.186 0.000 1.038 22 S HN 0.849 nan 8.310 nan 0.000 0.498 23 c N 5.969 124.839 118.600 0.450 0.000 2.446 23 c HA 0.703 5.273 4.570 0.000 0.000 0.329 23 c C -0.624 173.631 174.090 0.276 0.000 1.166 23 c CA -0.642 55.855 56.329 0.279 0.000 1.341 23 c CB 0.347 42.888 42.510 0.051 0.000 1.970 23 c HN 1.073 nan 8.230 nan 0.000 0.452 24 R N 4.595 125.204 120.500 0.182 0.000 2.387 24 R HA 0.747 5.087 4.340 0.000 0.000 0.314 24 R C -0.317 176.059 176.300 0.126 0.000 0.958 24 R CA -0.116 56.079 56.100 0.160 0.000 0.846 24 R CB 1.461 31.823 30.300 0.103 0.000 1.147 24 R HN 0.901 nan 8.270 nan 0.000 0.447 25 A N 2.207 125.121 122.820 0.156 0.000 2.304 25 A HA 0.263 4.583 4.320 0.000 0.000 0.301 25 A C 0.895 178.521 177.584 0.069 0.000 1.132 25 A CA -0.369 51.726 52.037 0.097 0.000 0.819 25 A CB 1.131 20.209 19.000 0.130 0.000 1.094 25 A HN 0.960 nan 8.150 nan 0.000 0.492 26 S N 0.406 116.131 115.700 0.043 0.000 2.515 26 S HA 0.044 4.514 4.470 0.000 0.000 0.231 26 S C 0.545 175.166 174.600 0.036 0.000 0.987 26 S CA 0.908 59.129 58.200 0.035 0.000 0.936 26 S CB -0.515 62.700 63.200 0.025 0.000 0.766 26 S HN 0.916 nan 8.310 nan 0.000 0.528 27 Q N -0.569 119.257 119.800 0.043 0.000 2.590 27 Q HA 0.560 4.900 4.340 0.000 0.000 0.295 27 Q C -1.167 174.869 176.000 0.060 0.000 0.973 27 Q CA -0.921 54.907 55.803 0.043 0.000 0.768 27 Q CB 0.985 29.745 28.738 0.035 0.000 1.479 27 Q HN -0.030 nan 8.270 nan 0.000 0.419 28 S N 0.619 116.353 115.700 0.056 0.000 2.516 28 S HA 0.258 4.728 4.470 0.000 0.000 0.282 28 S C 0.489 175.139 174.600 0.085 0.000 1.286 28 S CA -0.372 57.872 58.200 0.073 0.000 1.066 28 S CB -0.305 62.925 63.200 0.050 0.000 0.884 28 S HN 0.550 nan 8.310 nan 0.000 0.491 29 I N 2.683 123.331 120.570 0.130 0.000 3.833 29 I HA 0.526 4.697 4.170 0.000 0.000 0.328 29 I C 0.977 177.165 176.117 0.119 0.000 1.554 29 I CA -0.372 60.983 61.300 0.091 0.000 1.116 29 I CB -0.373 37.637 38.000 0.016 0.000 1.182 29 I HN 0.821 nan 8.210 nan 0.000 0.459 30 G N 2.919 111.811 108.800 0.153 0.000 2.591 30 G HA2 -0.379 3.581 3.960 0.000 0.000 0.298 30 G HA3 -0.379 3.581 3.960 0.000 0.000 0.298 30 G C 0.587 175.637 174.900 0.250 0.000 1.195 30 G CA 0.915 46.104 45.100 0.150 0.000 0.989 30 G HN 0.749 nan 8.290 nan 0.000 0.551 31 T N -2.618 112.047 114.554 0.185 0.000 3.296 31 T HA 0.460 4.810 4.350 0.000 0.000 0.285 31 T C -0.024 174.687 174.700 0.018 0.000 1.014 31 T CA 0.741 62.975 62.100 0.225 0.000 0.920 31 T CB 0.608 69.609 68.868 0.220 0.000 1.143 31 T HN 0.345 nan 8.240 nan 0.000 0.522 32 D N 1.890 122.227 120.400 -0.105 0.000 3.085 32 D HA 0.322 4.962 4.640 0.000 0.000 0.243 32 D C -0.371 175.463 176.300 -0.777 0.000 1.232 32 D CA -0.126 53.697 54.000 -0.296 0.000 0.913 32 D CB 0.127 40.844 40.800 -0.138 0.000 1.108 32 D HN 0.425 nan 8.370 nan 0.000 0.468 33 I N 0.661 120.639 120.570 -0.987 0.000 2.530 33 I HA 0.231 4.401 4.170 0.000 0.000 0.297 33 I C -0.800 174.563 176.117 -1.256 0.000 1.011 33 I CA -0.575 60.004 61.300 -1.202 0.000 1.107 33 I CB 1.460 38.606 38.000 -1.424 0.000 1.285 33 I HN 0.020 nan 8.210 nan 0.000 0.436 34 H N 4.289 122.995 119.070 -0.607 0.000 2.821 34 H HA 0.382 4.938 4.556 0.000 0.000 0.373 34 H C -1.721 173.264 175.328 -0.572 0.000 1.165 34 H CA -0.625 55.119 56.048 -0.507 0.000 1.154 34 H CB 1.273 30.736 29.762 -0.498 0.000 1.765 34 H HN 0.572 nan 8.280 nan 0.000 0.549 35 W N 1.206 122.279 121.300 -0.378 0.000 2.736 35 W HA 0.479 5.139 4.660 0.000 0.000 0.335 35 W C -0.974 175.221 176.519 -0.540 0.000 1.059 35 W CA -0.506 56.676 57.345 -0.271 0.000 1.226 35 W CB 1.305 30.683 29.460 -0.136 0.000 1.416 35 W HN 0.389 nan 8.180 nan 0.000 0.505 36 Y N 0.949 121.443 120.300 0.324 0.000 2.499 36 Y HA 0.374 4.924 4.550 0.000 0.000 0.347 36 Y C -0.120 175.824 175.900 0.073 0.000 0.987 36 Y CA -1.390 56.805 58.100 0.157 0.000 1.044 36 Y CB 2.092 40.642 38.460 0.149 0.000 1.245 36 Y HN 0.288 nan 8.280 nan 0.000 0.461 37 Q N 2.486 122.299 119.800 0.022 0.000 2.312 37 Q HA 0.389 4.729 4.340 0.000 0.000 0.263 37 Q C -1.456 174.441 176.000 -0.172 0.000 0.995 37 Q CA -0.853 54.735 55.803 -0.359 0.000 0.853 37 Q CB 1.752 30.239 28.738 -0.419 0.000 1.300 37 Q HN 0.805 nan 8.270 nan 0.000 0.448 38 Q N 4.189 123.866 119.800 -0.204 0.000 2.337 38 Q HA 0.336 4.676 4.340 0.000 0.000 0.264 38 Q C -1.108 174.831 176.000 -0.101 0.000 1.007 38 Q CA -0.468 55.292 55.803 -0.072 0.000 0.727 38 Q CB 1.194 29.970 28.738 0.062 0.000 1.256 38 Q HN 0.624 nan 8.270 nan 0.000 0.467 39 R N 1.028 121.475 120.500 -0.088 0.000 2.615 39 R HA 0.243 4.583 4.340 0.000 0.000 0.270 39 R C -0.119 176.163 176.300 -0.029 0.000 1.081 39 R CA -0.187 55.879 56.100 -0.058 0.000 1.154 39 R CB 0.558 30.831 30.300 -0.044 0.000 1.063 39 R HN 0.535 nan 8.270 nan 0.000 0.519 40 T N 3.402 117.946 114.554 -0.016 0.000 2.891 40 T HA -0.077 4.273 4.350 0.000 0.000 0.296 40 T C 0.657 175.351 174.700 -0.011 0.000 1.025 40 T CA 0.322 62.419 62.100 -0.004 0.000 1.149 40 T CB -0.095 68.772 68.868 -0.001 0.000 1.007 40 T HN 0.649 nan 8.240 nan 0.000 0.528 41 N N 0.095 118.790 118.700 -0.008 0.000 2.713 41 N HA -0.148 4.592 4.740 0.000 0.000 0.251 41 N C 0.406 175.903 175.510 -0.023 0.000 1.117 41 N CA 1.365 54.407 53.050 -0.014 0.000 0.770 41 N CB -1.181 37.299 38.487 -0.012 0.000 1.137 41 N HN 0.862 nan 8.380 nan 0.000 0.566 42 G N -0.674 108.110 108.800 -0.027 0.000 2.597 42 G HA2 0.638 4.598 3.960 0.000 0.000 0.317 42 G HA3 0.638 4.598 3.960 0.000 0.000 0.317 42 G C -0.037 174.838 174.900 -0.042 0.000 1.230 42 G CA 0.177 45.257 45.100 -0.033 0.000 0.996 42 G HN 0.221 nan 8.290 nan 0.000 0.490 43 S N 0.060 115.733 115.700 -0.044 0.000 2.687 43 S HA 0.684 5.154 4.470 0.000 0.000 0.283 43 S C -2.680 171.888 174.600 -0.054 0.000 1.170 43 S CA -1.176 56.988 58.200 -0.060 0.000 1.008 43 S CB 1.569 64.736 63.200 -0.056 0.000 1.026 43 S HN 0.360 nan 8.310 nan 0.000 0.541 44 P HA 0.315 nan 4.420 nan 0.000 0.269 44 P C -0.745 176.584 177.300 0.048 0.000 1.209 44 P CA -0.267 62.815 63.100 -0.030 0.000 0.776 44 P CB 0.339 31.950 31.700 -0.149 0.000 0.876 45 R N 2.288 122.856 120.500 0.115 0.000 2.532 45 R HA 0.458 4.798 4.340 0.000 0.000 0.297 45 R C -1.063 175.322 176.300 0.142 0.000 0.984 45 R CA -1.074 55.086 56.100 0.098 0.000 0.884 45 R CB 0.806 31.101 30.300 -0.008 0.000 1.182 45 R HN 0.349 nan 8.270 nan 0.000 0.442 46 L N 5.445 126.740 121.223 0.119 0.000 2.410 46 L HA 0.178 4.518 4.340 0.000 0.000 0.273 46 L C -0.248 176.522 176.870 -0.166 0.000 1.152 46 L CA 0.577 55.339 54.840 -0.129 0.000 0.855 46 L CB 0.784 42.776 42.059 -0.113 0.000 1.129 46 L HN 0.860 nan 8.230 nan 0.000 0.463 47 L N 5.138 126.228 121.223 -0.222 0.000 2.445 47 L HA 0.340 4.680 4.340 0.000 0.000 0.207 47 L C -0.124 176.678 176.870 -0.113 0.000 1.053 47 L CA 0.007 54.718 54.840 -0.214 0.000 0.841 47 L CB 0.231 42.114 42.059 -0.294 0.000 1.074 47 L HN 0.444 nan 8.230 nan 0.000 0.479 48 I N 0.933 121.469 120.570 -0.057 0.000 2.692 48 I HA 0.242 4.412 4.170 0.000 0.000 0.293 48 I C -0.855 175.292 176.117 0.048 0.000 1.200 48 I CA -0.444 60.884 61.300 0.048 0.000 1.036 48 I CB 2.154 40.239 38.000 0.140 0.000 1.258 48 I HN 0.149 nan 8.210 nan 0.000 0.421 49 K N 4.293 124.739 120.400 0.077 0.000 2.267 49 K HA 0.586 4.906 4.320 0.000 0.000 0.246 49 K C -1.000 175.713 176.600 0.189 0.000 0.954 49 K CA -0.657 55.684 56.287 0.090 0.000 0.824 49 K CB 1.486 33.964 32.500 -0.038 0.000 1.167 49 K HN 0.392 nan 8.250 nan 0.000 0.431 50 Y N 0.856 121.301 120.300 0.242 0.000 3.037 50 Y HA -0.341 4.209 4.550 0.000 0.000 0.204 50 Y C 1.086 177.012 175.900 0.044 0.000 1.275 50 Y CA 0.865 58.993 58.100 0.046 0.000 1.066 50 Y CB -2.331 36.182 38.460 0.088 0.000 1.305 50 Y HN 1.055 nan 8.280 nan 0.000 0.499 51 A N -1.386 121.482 122.820 0.080 0.000 3.292 51 A HA -0.415 3.905 4.320 0.000 0.000 0.241 51 A C 1.701 179.446 177.584 0.268 0.000 0.569 51 A CA 2.784 54.957 52.037 0.226 0.000 1.149 51 A CB -2.051 17.152 19.000 0.339 0.000 1.321 51 A HN 1.696 nan 8.150 nan 0.000 0.679 52 S N -1.327 114.499 115.700 0.210 0.000 2.820 52 S HA 0.365 4.835 4.470 0.000 0.000 0.265 52 S C -0.129 174.552 174.600 0.135 0.000 1.043 52 S CA 0.498 58.794 58.200 0.160 0.000 1.245 52 S CB 0.110 63.391 63.200 0.135 0.000 1.187 52 S HN 0.647 nan 8.310 nan 0.000 0.673 53 E N 2.506 122.801 120.200 0.159 0.000 2.289 53 E HA 0.444 4.795 4.350 0.000 0.000 0.278 53 E C -0.527 176.136 176.600 0.105 0.000 1.032 53 E CA -0.276 56.205 56.400 0.135 0.000 0.854 53 E CB 1.067 30.875 29.700 0.180 0.000 1.046 53 E HN 0.276 nan 8.360 nan 0.000 0.409 54 S N 2.592 118.339 115.700 0.080 0.000 2.585 54 S HA 0.219 4.689 4.470 0.000 0.000 0.273 54 S C 0.158 174.787 174.600 0.048 0.000 1.339 54 S CA -0.400 57.837 58.200 0.062 0.000 1.028 54 S CB 0.484 63.717 63.200 0.056 0.000 0.906 54 S HN 0.319 nan 8.310 nan 0.000 0.528 55 I N 2.186 122.774 120.570 0.029 0.000 2.433 55 I HA 0.253 4.423 4.170 0.000 0.000 0.292 55 I C 0.606 176.732 176.117 0.015 0.000 1.001 55 I CA -0.664 60.644 61.300 0.013 0.000 1.119 55 I CB 1.527 39.517 38.000 -0.017 0.000 1.289 55 I HN 0.729 nan 8.210 nan 0.000 0.438 56 S N 3.237 118.947 115.700 0.017 0.000 2.562 56 S HA 0.468 4.938 4.470 0.000 0.000 0.281 56 S C 1.106 175.713 174.600 0.013 0.000 1.333 56 S CA 0.354 58.564 58.200 0.018 0.000 1.052 56 S CB 1.177 64.387 63.200 0.017 0.000 0.884 56 S HN 1.323 nan 8.310 nan 0.000 0.506 57 G N 1.541 110.352 108.800 0.019 0.000 2.234 57 G HA2 -0.204 3.756 3.960 0.000 0.000 0.235 57 G HA3 -0.204 3.756 3.960 0.000 0.000 0.235 57 G C 0.026 174.939 174.900 0.022 0.000 0.997 57 G CA 0.034 45.145 45.100 0.017 0.000 0.623 57 G HN 0.707 nan 8.290 nan 0.000 0.514 58 I N 2.439 123.024 120.570 0.024 0.000 2.365 58 I HA 0.349 4.519 4.170 0.000 0.000 0.291 58 I C -1.712 174.478 176.117 0.121 0.000 1.004 58 I CA -2.675 58.646 61.300 0.036 0.000 1.311 58 I CB 0.481 38.466 38.000 -0.026 0.000 1.401 58 I HN -0.113 nan 8.210 nan 0.000 0.491 59 P HA 0.028 nan 4.420 nan 0.000 0.265 59 P C 0.894 178.320 177.300 0.210 0.000 1.187 59 P CA 0.035 63.259 63.100 0.206 0.000 0.766 59 P CB 0.432 32.281 31.700 0.248 0.000 0.820 60 S N 2.603 118.365 115.700 0.104 0.000 2.500 60 S HA -0.197 4.273 4.470 0.000 0.000 0.239 60 S C 1.761 176.381 174.600 0.033 0.000 0.989 60 S CA 0.555 58.796 58.200 0.068 0.000 0.951 60 S CB -0.578 62.642 63.200 0.034 0.000 0.759 60 S HN 0.475 nan 8.310 nan 0.000 0.523 61 R N 0.286 120.779 120.500 -0.012 0.000 2.127 61 R HA 0.003 4.343 4.340 0.000 0.000 0.238 61 R C -0.439 175.694 176.300 -0.278 0.000 1.134 61 R CA 0.784 56.777 56.100 -0.179 0.000 0.975 61 R CB -0.193 29.924 30.300 -0.304 0.000 0.865 61 R HN 0.437 nan 8.270 nan 0.000 0.447 62 F N 0.582 120.518 119.950 -0.024 0.000 2.384 62 F HA 0.212 4.739 4.527 0.000 0.000 0.338 62 F C 0.473 176.241 175.800 -0.053 0.000 1.103 62 F CA -0.020 57.951 58.000 -0.050 0.000 1.157 62 F CB 1.667 40.643 39.000 -0.041 0.000 1.167 62 F HN 0.022 nan 8.300 nan 0.000 0.529 63 S N 0.855 116.605 115.700 0.082 0.000 2.596 63 S HA 0.923 5.393 4.470 0.000 0.000 0.270 63 S C -0.782 173.811 174.600 -0.011 0.000 1.155 63 S CA -0.769 57.455 58.200 0.041 0.000 0.827 63 S CB 1.675 64.884 63.200 0.015 0.000 1.130 63 S HN 0.962 nan 8.310 nan 0.000 0.467 64 G N -0.003 108.813 108.800 0.026 0.000 2.619 64 G HA2 0.785 4.745 3.960 0.000 0.000 0.296 64 G HA3 0.785 4.745 3.960 0.000 0.000 0.296 64 G C -0.817 174.151 174.900 0.113 0.000 1.334 64 G CA -0.335 44.793 45.100 0.046 0.000 0.934 64 G HN 1.697 nan 8.290 nan 0.000 0.476 65 S N -1.158 114.640 115.700 0.164 0.000 2.625 65 S HA 0.950 5.420 4.470 0.000 0.000 0.271 65 S C -0.049 174.664 174.600 0.187 0.000 1.161 65 S CA 0.160 58.447 58.200 0.146 0.000 0.820 65 S CB 1.593 64.834 63.200 0.067 0.000 1.137 65 S HN 2.734 nan 8.310 nan 0.000 0.470 66 G N 0.002 108.846 108.800 0.072 0.000 2.555 66 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 66 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 66 G C -0.520 174.278 174.900 -0.170 0.000 1.275 66 G CA 0.089 45.113 45.100 -0.126 0.000 0.871 66 G HN 2.452 nan 8.290 nan 0.000 0.603 67 S N -0.894 114.537 115.700 -0.448 0.000 2.595 67 S HA 0.997 5.468 4.470 0.000 0.000 0.270 67 S C 0.944 175.334 174.600 -0.349 0.000 1.145 67 S CA 0.735 58.811 58.200 -0.207 0.000 0.825 67 S CB 1.342 64.541 63.200 -0.002 0.000 1.107 67 S HN 3.190 nan 8.310 nan 0.000 0.461 68 G N 1.510 110.271 108.800 -0.064 0.000 2.866 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.274 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.274 68 G C 0.856 175.769 174.900 0.022 0.000 1.413 68 G CA 1.205 46.287 45.100 -0.029 0.000 0.997 68 G HN 2.248 nan 8.290 nan 0.000 0.559 69 T N -2.345 112.150 114.554 -0.098 0.000 2.959 69 T HA 0.400 4.750 4.350 0.000 0.000 0.254 69 T C 0.124 174.791 174.700 -0.055 0.000 1.003 69 T CA 1.110 63.227 62.100 0.029 0.000 0.950 69 T CB 0.700 69.581 68.868 0.021 0.000 1.090 69 T HN 0.474 nan 8.240 nan 0.000 0.503 70 D N 0.930 121.098 120.400 -0.387 0.000 2.408 70 D HA 0.532 5.172 4.640 0.000 0.000 0.243 70 D C -1.456 174.480 176.300 -0.606 0.000 1.075 70 D CA -0.280 53.548 54.000 -0.287 0.000 0.832 70 D CB 1.612 42.329 40.800 -0.139 0.000 1.162 70 D HN 0.220 nan 8.370 nan 0.000 0.515 71 F N 0.235 120.264 119.950 0.130 0.000 2.563 71 F HA 0.427 4.954 4.527 0.000 0.000 0.316 71 F C 0.534 176.540 175.800 0.344 0.000 1.076 71 F CA -0.555 57.578 58.000 0.223 0.000 0.921 71 F CB 2.371 41.507 39.000 0.227 0.000 1.209 71 F HN -0.078 nan 8.300 nan 0.000 0.462 72 T N 3.039 117.879 114.554 0.477 0.000 2.886 72 T HA 0.549 4.899 4.350 0.000 0.000 0.292 72 T C -1.664 173.050 174.700 0.024 0.000 1.012 72 T CA -0.497 61.764 62.100 0.269 0.000 0.982 72 T CB 1.847 70.778 68.868 0.105 0.000 1.018 72 T HN 0.448 nan 8.240 nan 0.000 0.451 73 L N 2.607 123.588 121.223 -0.403 0.000 2.313 73 L HA 0.783 5.123 4.340 0.000 0.000 0.283 73 L C -0.534 176.196 176.870 -0.233 0.000 1.013 73 L CA 0.143 54.521 54.840 -0.770 0.000 0.816 73 L CB 1.486 42.447 42.059 -1.829 0.000 1.236 73 L HN 0.595 nan 8.230 nan 0.000 0.419 74 S N 5.369 120.978 115.700 -0.151 0.000 2.532 74 S HA 0.722 5.192 4.470 0.000 0.000 0.301 74 S C -0.621 173.908 174.600 -0.119 0.000 1.083 74 S CA -0.479 57.664 58.200 -0.096 0.000 1.025 74 S CB 1.452 64.599 63.200 -0.089 0.000 1.056 74 S HN 0.528 nan 8.310 nan 0.000 0.494 75 I N 2.794 123.263 120.570 -0.168 0.000 2.447 75 I HA 0.325 4.495 4.170 0.000 0.000 0.287 75 I C -0.971 174.997 176.117 -0.248 0.000 1.023 75 I CA -0.781 60.322 61.300 -0.329 0.000 1.083 75 I CB 1.744 39.530 38.000 -0.357 0.000 1.245 75 I HN 0.465 nan 8.210 nan 0.000 0.434 76 N N 3.955 122.510 118.700 -0.241 0.000 2.422 76 N HA 0.200 4.940 4.740 0.000 0.000 0.264 76 N C -0.081 175.329 175.510 -0.166 0.000 1.063 76 N CA 0.233 53.184 53.050 -0.164 0.000 0.959 76 N CB 1.089 39.501 38.487 -0.125 0.000 1.087 76 N HN 0.591 nan 8.380 nan 0.000 0.483 77 S N 0.755 116.376 115.700 -0.131 0.000 3.488 77 S HA -0.140 4.330 4.470 0.000 0.000 0.492 77 S C -0.147 174.378 174.600 -0.126 0.000 0.779 77 S CA -0.374 57.760 58.200 -0.111 0.000 1.378 77 S CB -0.955 62.190 63.200 -0.091 0.000 0.924 77 S HN 0.334 nan 8.310 nan 0.000 0.719 78 V N 4.957 124.799 119.914 -0.119 0.000 2.963 78 V HA 0.434 4.554 4.120 0.000 0.000 0.306 78 V C 0.734 176.790 176.094 -0.064 0.000 1.077 78 V CA 0.846 63.084 62.300 -0.102 0.000 1.124 78 V CB 1.132 32.908 31.823 -0.077 0.000 0.987 78 V HN 0.844 nan 8.190 nan 0.000 0.487 79 E N 1.623 121.801 120.200 -0.036 0.000 2.433 79 E HA 0.465 4.815 4.350 0.000 0.000 0.273 79 E C 0.435 177.041 176.600 0.010 0.000 0.950 79 E CA -0.597 55.792 56.400 -0.018 0.000 0.796 79 E CB 1.518 31.208 29.700 -0.017 0.000 1.330 79 E HN 0.245 nan 8.360 nan 0.000 0.455 80 S N 0.399 116.099 115.700 -0.000 0.000 2.380 80 S HA -0.291 4.179 4.470 0.000 0.000 0.229 80 S C 1.534 176.154 174.600 0.034 0.000 1.043 80 S CA 2.182 60.385 58.200 0.005 0.000 1.038 80 S CB -0.611 62.578 63.200 -0.019 0.000 0.872 80 S HN 0.725 nan 8.310 nan 0.000 0.456 81 E N 1.015 121.243 120.200 0.047 0.000 2.401 81 E HA -0.160 4.190 4.350 0.000 0.000 0.199 81 E C 0.533 177.214 176.600 0.135 0.000 1.023 81 E CA 1.161 57.604 56.400 0.071 0.000 0.859 81 E CB -0.220 29.523 29.700 0.073 0.000 0.780 81 E HN 0.382 nan 8.360 nan 0.000 0.523 82 D N 1.009 121.511 120.400 0.169 0.000 2.347 82 D HA 0.069 4.709 4.640 0.000 0.000 0.213 82 D C 0.546 177.041 176.300 0.324 0.000 0.985 82 D CA 0.233 54.419 54.000 0.311 0.000 0.879 82 D CB 0.021 40.978 40.800 0.262 0.000 0.919 82 D HN 0.301 nan 8.370 nan 0.000 0.526 83 I N 1.457 122.138 120.570 0.185 0.000 2.664 83 I HA 0.129 4.299 4.170 0.000 0.000 0.284 83 I C 0.633 176.825 176.117 0.125 0.000 1.154 83 I CA 0.270 61.666 61.300 0.160 0.000 1.402 83 I CB 0.099 38.139 38.000 0.067 0.000 1.395 83 I HN -0.056 nan 8.210 nan 0.000 0.545 84 A N 5.543 128.455 122.820 0.152 0.000 2.415 84 A HA 0.395 4.715 4.320 0.000 0.000 0.294 84 A C -1.442 176.127 177.584 -0.025 0.000 1.019 84 A CA -0.859 51.161 52.037 -0.028 0.000 0.603 84 A CB 0.648 19.500 19.000 -0.247 0.000 1.382 84 A HN 0.653 nan 8.150 nan 0.000 0.483 85 N N -0.667 117.935 118.700 -0.162 0.000 2.487 85 N HA 0.653 5.393 4.740 0.000 0.000 0.292 85 N C -1.765 173.494 175.510 -0.419 0.000 1.108 85 N CA -0.039 52.920 53.050 -0.151 0.000 0.956 85 N CB 1.000 39.410 38.487 -0.128 0.000 1.176 85 N HN 0.492 nan 8.380 nan 0.000 0.484 86 Y N 1.292 121.423 120.300 -0.282 0.000 2.391 86 Y HA 0.393 4.943 4.550 0.000 0.000 0.341 86 Y C -1.033 174.741 175.900 -0.210 0.000 0.965 86 Y CA -0.615 57.361 58.100 -0.208 0.000 1.067 86 Y CB 1.061 39.222 38.460 -0.499 0.000 1.199 86 Y HN 0.438 nan 8.280 nan 0.000 0.450 87 Y N 1.611 122.118 120.300 0.345 0.000 2.446 87 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 87 Y C 0.104 176.143 175.900 0.230 0.000 0.984 87 Y CA -1.279 56.992 58.100 0.285 0.000 1.058 87 Y CB 1.486 40.077 38.460 0.218 0.000 1.220 87 Y HN 0.752 nan 8.280 nan 0.000 0.455 88 c N 1.472 120.095 118.600 0.039 0.000 2.349 88 c HA 0.826 5.396 4.570 0.000 0.000 0.361 88 c C -0.656 173.334 174.090 -0.167 0.000 1.189 88 c CA -0.641 55.372 56.329 -0.527 0.000 2.155 88 c CB 1.483 43.258 42.510 -1.224 0.000 2.336 88 c HN 0.861 nan 8.230 nan 0.000 0.540 89 Q N 1.386 120.986 119.800 -0.333 0.000 2.295 89 Q HA 0.442 4.782 4.340 0.000 0.000 0.268 89 Q C -1.639 174.057 176.000 -0.506 0.000 1.010 89 Q CA 0.008 55.577 55.803 -0.391 0.000 0.856 89 Q CB 2.344 30.910 28.738 -0.287 0.000 1.349 89 Q HN 1.008 nan 8.270 nan 0.000 0.412 90 Q N 0.679 120.181 119.800 -0.497 0.000 2.257 90 Q HA 0.635 4.975 4.340 0.000 0.000 0.262 90 Q C -0.461 175.238 176.000 -0.502 0.000 0.997 90 Q CA -0.414 55.090 55.803 -0.497 0.000 0.873 90 Q CB 1.877 30.400 28.738 -0.359 0.000 1.312 90 Q HN 0.529 nan 8.270 nan 0.000 0.450 91 S N 0.120 115.530 115.700 -0.483 0.000 2.855 91 S HA 0.165 4.635 4.470 0.000 0.000 0.249 91 S C 0.436 174.985 174.600 -0.085 0.000 1.033 91 S CA -0.131 57.727 58.200 -0.569 0.000 1.038 91 S CB -0.264 62.494 63.200 -0.737 0.000 0.960 91 S HN 0.707 nan 8.310 nan 0.000 0.548 92 N N 2.005 120.669 118.700 -0.060 0.000 2.171 92 N HA 0.069 4.809 4.740 0.000 0.000 0.184 92 N C 0.402 175.980 175.510 0.113 0.000 1.021 92 N CA 0.894 53.965 53.050 0.035 0.000 0.854 92 N CB 0.217 38.703 38.487 -0.000 0.000 0.994 92 N HN 0.405 nan 8.380 nan 0.000 0.426 93 R N -1.513 119.062 120.500 0.124 0.000 2.795 93 R HA 0.220 4.560 4.340 0.000 0.000 0.275 93 R C -1.638 174.783 176.300 0.202 0.000 0.981 93 R CA -0.883 55.316 56.100 0.164 0.000 0.917 93 R CB 1.164 31.526 30.300 0.104 0.000 1.202 93 R HN 0.116 nan 8.270 nan 0.000 0.469 94 W N 5.117 126.458 121.300 0.067 0.000 2.272 94 W HA 0.306 4.966 4.660 0.000 0.000 0.318 94 W C -1.819 174.698 176.519 -0.005 0.000 1.255 94 W CA -0.986 56.357 57.345 -0.003 0.000 1.200 94 W CB 0.742 30.165 29.460 -0.061 0.000 1.170 94 W HN 0.380 nan 8.180 nan 0.000 0.549 95 P HA 0.290 nan 4.420 nan 0.000 0.283 95 P C -0.832 176.123 177.300 -0.575 0.000 1.271 95 P CA -0.421 61.701 63.100 -1.629 0.000 0.841 95 P CB 0.994 31.674 31.700 -1.699 0.000 1.122 96 F N 0.515 120.097 119.950 -0.613 0.000 2.553 96 F HA 0.156 4.683 4.527 0.000 0.000 0.356 96 F C 1.457 176.996 175.800 -0.436 0.000 1.142 96 F CA 0.229 57.975 58.000 -0.423 0.000 1.322 96 F CB 0.743 39.518 39.000 -0.375 0.000 1.126 96 F HN 0.342 nan 8.300 nan 0.000 0.599 97 T N -0.460 113.954 114.554 -0.233 0.000 2.883 97 T HA 0.628 4.978 4.350 0.000 0.000 0.296 97 T C -1.091 173.362 174.700 -0.411 0.000 1.117 97 T CA -0.887 61.066 62.100 -0.246 0.000 1.006 97 T CB 1.939 70.726 68.868 -0.134 0.000 1.191 97 T HN 0.253 nan 8.240 nan 0.000 0.508 98 F N 0.052 119.952 119.950 -0.083 0.000 2.522 98 F HA 0.710 5.237 4.527 0.000 0.000 0.324 98 F C 1.158 176.947 175.800 -0.019 0.000 1.077 98 F CA -0.510 57.449 58.000 -0.069 0.000 0.944 98 F CB 1.915 40.853 39.000 -0.104 0.000 1.175 98 F HN 1.036 nan 8.300 nan 0.000 0.468 99 G N -0.116 108.816 108.800 0.220 0.000 2.616 99 G HA2 0.335 4.295 3.960 0.000 0.000 0.268 99 G HA3 0.335 4.295 3.960 0.000 0.000 0.268 99 G C 0.570 175.640 174.900 0.283 0.000 1.213 99 G CA -0.134 45.069 45.100 0.170 0.000 0.926 99 G HN 0.732 nan 8.290 nan 0.000 0.523 100 S N -1.151 114.671 115.700 0.202 0.000 2.562 100 S HA 0.411 4.881 4.470 0.000 0.000 0.221 100 S C 1.181 175.895 174.600 0.190 0.000 0.975 100 S CA 0.537 58.863 58.200 0.210 0.000 0.918 100 S CB -0.406 62.871 63.200 0.128 0.000 0.772 100 S HN 2.335 nan 8.310 nan 0.000 0.531 101 G N -0.126 108.711 108.800 0.061 0.000 2.788 101 G HA2 0.045 4.005 3.960 0.000 0.000 0.686 101 G HA3 0.045 4.005 3.960 0.000 0.000 0.686 101 G C -0.684 174.167 174.900 -0.082 0.000 1.147 101 G CA -0.591 44.308 45.100 -0.335 0.000 0.755 101 G HN 0.377 nan 8.290 nan 0.000 0.634 102 T N 2.005 116.561 114.554 0.004 0.000 2.824 102 T HA 0.590 4.940 4.350 0.000 0.000 0.282 102 T C 0.133 174.985 174.700 0.253 0.000 0.993 102 T CA -0.547 61.675 62.100 0.203 0.000 0.967 102 T CB 1.729 70.864 68.868 0.445 0.000 0.960 102 T HN 0.743 nan 8.240 nan 0.000 0.441 103 K N 2.876 123.399 120.400 0.206 0.000 2.201 103 K HA 0.544 4.864 4.320 0.000 0.000 0.278 103 K C -1.019 175.754 176.600 0.288 0.000 1.027 103 K CA -0.926 55.495 56.287 0.224 0.000 0.909 103 K CB 0.522 33.102 32.500 0.134 0.000 1.062 103 K HN 0.369 nan 8.250 nan 0.000 0.465 104 L N 3.383 124.834 121.223 0.380 0.000 2.275 104 L HA 0.442 4.782 4.340 0.000 0.000 0.288 104 L C -0.593 176.393 176.870 0.193 0.000 1.046 104 L CA 0.248 55.264 54.840 0.294 0.000 0.805 104 L CB 0.971 43.286 42.059 0.427 0.000 1.193 104 L HN 0.821 nan 8.230 nan 0.000 0.426 105 E N 4.960 125.239 120.200 0.131 0.000 2.212 105 E HA 0.505 4.855 4.350 0.000 0.000 0.268 105 E C -1.383 175.280 176.600 0.105 0.000 0.902 105 E CA -0.689 55.793 56.400 0.137 0.000 0.779 105 E CB 1.447 31.238 29.700 0.151 0.000 1.172 105 E HN 0.660 nan 8.360 nan 0.000 0.409 106 I N 3.760 124.395 120.570 0.108 0.000 2.404 106 I HA 0.269 4.439 4.170 0.000 0.000 0.293 106 I C -0.329 175.823 176.117 0.059 0.000 0.992 106 I CA -0.830 60.500 61.300 0.050 0.000 1.149 106 I CB 1.712 39.714 38.000 0.003 0.000 1.315 106 I HN 0.331 nan 8.210 nan 0.000 0.446 107 K N 7.292 127.703 120.400 0.018 0.000 2.231 107 K HA 0.313 4.633 4.320 0.000 0.000 0.275 107 K C -0.217 176.242 176.600 -0.236 0.000 1.105 107 K CA -0.522 55.760 56.287 -0.008 0.000 0.931 107 K CB 0.636 33.184 32.500 0.079 0.000 1.296 107 K HN 0.566 nan 8.250 nan 0.000 0.446 108 R N 0.739 120.855 120.500 -0.640 0.000 2.606 108 R HA 0.637 4.977 4.340 0.000 0.000 0.249 108 R C -0.304 175.709 176.300 -0.479 0.000 1.127 108 R CA -0.916 54.876 56.100 -0.514 0.000 1.133 108 R CB 0.465 30.478 30.300 -0.478 0.000 1.243 108 R HN 0.302 nan 8.270 nan 0.000 0.558 109 A N 1.060 123.742 122.820 -0.228 0.000 2.462 109 A HA 0.115 4.435 4.320 0.000 0.000 0.243 109 A C -0.495 177.106 177.584 0.028 0.000 1.076 109 A CA -0.417 51.578 52.037 -0.070 0.000 0.773 109 A CB -0.085 18.900 19.000 -0.024 0.000 1.010 109 A HN 0.728 nan 8.150 nan 0.000 0.493 110 D N 0.538 121.046 120.400 0.180 0.000 2.472 110 D HA 0.384 5.024 4.640 0.000 0.000 0.237 110 D C 0.150 176.608 176.300 0.264 0.000 1.141 110 D CA 1.526 55.728 54.000 0.337 0.000 0.875 110 D CB 0.864 41.827 40.800 0.271 0.000 1.192 110 D HN 0.732 nan 8.370 nan 0.000 0.450 111 A N 1.075 124.098 122.820 0.339 0.000 2.427 111 A HA 0.641 4.962 4.320 0.000 0.000 0.298 111 A C -0.344 177.352 177.584 0.187 0.000 1.036 111 A CA -0.670 51.501 52.037 0.224 0.000 0.701 111 A CB 1.499 20.611 19.000 0.186 0.000 1.250 111 A HN 0.547 nan 8.150 nan 0.000 0.412 112 A N 3.644 126.532 122.820 0.114 0.000 2.386 112 A HA 0.707 5.027 4.320 0.000 0.000 0.248 112 A C -2.241 175.342 177.584 -0.001 0.000 1.082 112 A CA -1.201 50.845 52.037 0.016 0.000 0.789 112 A CB -0.368 18.663 19.000 0.052 0.000 1.025 112 A HN 0.598 nan 8.150 nan 0.000 0.490 113 P HA 0.195 nan 4.420 nan 0.000 0.275 113 P C -0.508 176.826 177.300 0.056 0.000 1.228 113 P CA 0.060 63.189 63.100 0.048 0.000 0.786 113 P CB 0.614 32.238 31.700 -0.126 0.000 0.927 114 T N 2.049 116.668 114.554 0.109 0.000 2.733 114 T HA 0.306 4.656 4.350 0.000 0.000 0.294 114 T C 0.104 174.865 174.700 0.101 0.000 0.956 114 T CA -0.275 61.877 62.100 0.087 0.000 0.987 114 T CB 0.226 69.152 68.868 0.096 0.000 0.920 114 T HN 0.077 nan 8.240 nan 0.000 0.470 115 V N 3.606 123.551 119.914 0.052 0.000 2.435 115 V HA 0.611 4.731 4.120 0.000 0.000 0.290 115 V C 0.064 176.164 176.094 0.011 0.000 1.030 115 V CA -0.643 61.679 62.300 0.037 0.000 0.881 115 V CB 1.797 33.602 31.823 -0.031 0.000 0.983 115 V HN 0.912 nan 8.190 nan 0.000 0.445 116 S N 4.827 120.537 115.700 0.017 0.000 2.571 116 S HA 0.659 5.129 4.470 0.000 0.000 0.284 116 S C -0.685 173.720 174.600 -0.325 0.000 1.128 116 S CA -0.377 57.726 58.200 -0.162 0.000 0.970 116 S CB 1.813 64.990 63.200 -0.038 0.000 1.039 116 S HN 0.692 nan 8.310 nan 0.000 0.485 117 I N 2.795 123.077 120.570 -0.480 0.000 2.562 117 I HA 0.691 4.861 4.170 0.000 0.000 0.301 117 I C -1.869 173.849 176.117 -0.665 0.000 1.003 117 I CA -1.091 60.018 61.300 -0.317 0.000 1.127 117 I CB 0.972 38.970 38.000 -0.004 0.000 1.304 117 I HN 0.562 nan 8.210 nan 0.000 0.446 118 F N 6.558 126.458 119.950 -0.082 0.000 2.539 118 F HA 0.543 5.070 4.527 0.000 0.000 0.318 118 F C -2.357 173.243 175.800 -0.334 0.000 1.135 118 F CA -2.146 55.718 58.000 -0.227 0.000 0.915 118 F CB 1.379 40.226 39.000 -0.255 0.000 1.176 118 F HN 0.250 nan 8.300 nan 0.000 0.440 119 P HA 0.211 nan 4.420 nan 0.000 0.274 119 P C -2.507 174.595 177.300 -0.330 0.000 1.246 119 P CA -1.187 61.452 63.100 -0.768 0.000 0.795 119 P CB 0.029 31.105 31.700 -1.040 0.000 1.006 120 P HA 0.031 nan 4.420 nan 0.000 0.272 120 P C -0.266 176.914 177.300 -0.201 0.000 1.223 120 P CA 0.049 62.968 63.100 -0.302 0.000 0.784 120 P CB 0.322 31.727 31.700 -0.491 0.000 0.923 121 S N 0.281 115.891 115.700 -0.150 0.000 2.614 121 S HA 0.127 4.597 4.470 0.000 0.000 0.265 121 S C 1.520 176.074 174.600 -0.077 0.000 1.303 121 S CA 0.067 58.208 58.200 -0.098 0.000 1.000 121 S CB 0.273 63.424 63.200 -0.082 0.000 0.935 121 S HN 0.532 nan 8.310 nan 0.000 0.551 122 S N 0.840 116.512 115.700 -0.046 0.000 2.387 122 S HA -0.126 4.344 4.470 0.000 0.000 0.226 122 S C 1.356 175.938 174.600 -0.029 0.000 1.026 122 S CA 0.979 59.164 58.200 -0.026 0.000 0.972 122 S CB -0.839 62.354 63.200 -0.012 0.000 0.814 122 S HN 0.794 nan 8.310 nan 0.000 0.477 123 E N 1.668 121.847 120.200 -0.035 0.000 2.118 123 E HA -0.170 4.180 4.350 0.000 0.000 0.195 123 E C 2.231 178.807 176.600 -0.040 0.000 0.992 123 E CA 1.448 57.828 56.400 -0.033 0.000 0.804 123 E CB -0.335 29.345 29.700 -0.034 0.000 0.741 123 E HN 0.779 nan 8.360 nan 0.000 0.458 124 Q N 0.399 120.164 119.800 -0.057 0.000 2.049 124 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 124 Q C 2.144 178.108 176.000 -0.060 0.000 0.971 124 Q CA 0.945 56.708 55.803 -0.067 0.000 0.833 124 Q CB -0.061 28.618 28.738 -0.098 0.000 0.896 124 Q HN 0.294 nan 8.270 nan 0.000 0.434 125 L N 0.327 121.513 121.223 -0.061 0.000 2.043 125 L HA -0.225 4.115 4.340 0.000 0.000 0.212 125 L C 2.447 179.311 176.870 -0.010 0.000 1.075 125 L CA 1.676 56.497 54.840 -0.031 0.000 0.752 125 L CB -0.768 41.289 42.059 -0.002 0.000 0.891 125 L HN 0.289 nan 8.230 nan 0.000 0.432 126 T N -0.808 113.739 114.554 -0.011 0.000 2.869 126 T HA -0.157 4.193 4.350 0.000 0.000 0.270 126 T C 1.734 176.430 174.700 -0.008 0.000 1.082 126 T CA 1.599 63.696 62.100 -0.006 0.000 1.123 126 T CB -0.246 68.617 68.868 -0.009 0.000 0.856 126 T HN 0.553 nan 8.240 nan 0.000 0.499 127 S N -0.239 115.452 115.700 -0.015 0.000 2.572 127 S HA 0.465 4.935 4.470 0.000 0.000 0.228 127 S C 1.617 176.210 174.600 -0.012 0.000 0.963 127 S CA 0.250 58.441 58.200 -0.015 0.000 0.939 127 S CB 0.191 63.379 63.200 -0.021 0.000 0.804 127 S HN 0.644 nan 8.310 nan 0.000 0.480 128 G N -0.032 108.764 108.800 -0.007 0.000 2.143 128 G HA2 -0.059 3.901 3.960 0.000 0.000 0.249 128 G HA3 -0.059 3.901 3.960 0.000 0.000 0.249 128 G C 0.277 175.173 174.900 -0.006 0.000 0.981 128 G CA -0.240 44.860 45.100 0.001 0.000 0.665 128 G HN 1.172 nan 8.290 nan 0.000 0.528 129 G N -1.143 107.639 108.800 -0.029 0.000 2.498 129 G HA2 0.904 4.864 3.960 0.000 0.000 0.312 129 G HA3 0.904 4.864 3.960 0.000 0.000 0.312 129 G C -0.517 174.322 174.900 -0.102 0.000 1.230 129 G CA -0.087 44.982 45.100 -0.051 0.000 0.968 129 G HN 1.664 nan 8.290 nan 0.000 0.481 130 A N 0.704 123.438 122.820 -0.145 0.000 2.446 130 A HA 0.724 5.044 4.320 0.000 0.000 0.282 130 A C -0.373 177.032 177.584 -0.299 0.000 1.102 130 A CA -0.465 51.392 52.037 -0.300 0.000 0.737 130 A CB 1.288 20.026 19.000 -0.436 0.000 1.212 130 A HN 0.720 nan 8.150 nan 0.000 0.434 131 S N 1.030 116.561 115.700 -0.281 0.000 2.449 131 S HA 0.579 5.049 4.470 0.000 0.000 0.310 131 S C -0.243 174.218 174.600 -0.233 0.000 1.096 131 S CA -0.480 57.582 58.200 -0.229 0.000 1.095 131 S CB 1.481 64.588 63.200 -0.155 0.000 1.007 131 S HN 0.624 nan 8.310 nan 0.000 0.474 132 V N 4.119 123.905 119.914 -0.213 0.000 2.370 132 V HA 0.462 4.582 4.120 0.000 0.000 0.283 132 V C -0.242 175.907 176.094 0.092 0.000 1.023 132 V CA -0.598 61.674 62.300 -0.046 0.000 0.857 132 V CB 1.437 33.266 31.823 0.011 0.000 0.985 132 V HN 0.652 nan 8.190 nan 0.000 0.443 133 V N 4.219 124.235 119.914 0.169 0.000 2.459 133 V HA 0.458 4.578 4.120 0.000 0.000 0.295 133 V C -0.239 175.989 176.094 0.225 0.000 1.029 133 V CA -0.455 61.932 62.300 0.145 0.000 0.874 133 V CB 1.798 33.548 31.823 -0.121 0.000 0.985 133 V HN 1.005 nan 8.190 nan 0.000 0.438 134 c N 6.511 125.243 118.600 0.221 0.000 2.396 134 c HA 0.759 5.329 4.570 0.000 0.000 0.321 134 c C -0.989 173.203 174.090 0.169 0.000 1.233 134 c CA -0.608 55.787 56.329 0.111 0.000 1.440 134 c CB 0.243 42.740 42.510 -0.021 0.000 2.110 134 c HN 0.660 nan 8.230 nan 0.000 0.473 135 F N 6.364 126.444 119.950 0.216 0.000 2.436 135 F HA 0.605 5.132 4.527 0.000 0.000 0.340 135 F C -0.021 175.849 175.800 0.116 0.000 1.113 135 F CA -1.335 56.768 58.000 0.171 0.000 1.022 135 F CB 1.446 40.582 39.000 0.228 0.000 1.128 135 F HN 0.227 nan 8.300 nan 0.000 0.466 136 L N 4.321 125.734 121.223 0.316 0.000 2.313 136 L HA 0.374 4.714 4.340 0.000 0.000 0.273 136 L C -0.426 176.683 176.870 0.398 0.000 1.028 136 L CA -0.249 54.734 54.840 0.238 0.000 0.871 136 L CB 0.436 42.557 42.059 0.104 0.000 1.242 136 L HN 0.620 nan 8.230 nan 0.000 0.434 137 N N 3.510 122.395 118.700 0.308 0.000 2.417 137 N HA 0.348 5.088 4.740 0.000 0.000 0.300 137 N C -0.191 175.441 175.510 0.202 0.000 1.102 137 N CA -0.784 52.401 53.050 0.226 0.000 0.886 137 N CB 1.167 39.722 38.487 0.114 0.000 1.203 137 N HN 0.414 nan 8.380 nan 0.000 0.496 138 N N 1.194 119.921 118.700 0.044 0.000 2.688 138 N HA -0.191 4.549 4.740 0.000 0.000 0.258 138 N C -1.308 174.252 175.510 0.084 0.000 1.016 138 N CA 0.841 53.887 53.050 -0.006 0.000 0.747 138 N CB -1.155 37.346 38.487 0.022 0.000 0.895 138 N HN 0.377 nan 8.380 nan 0.000 0.543 139 F N -0.963 119.040 119.950 0.089 0.000 2.594 139 F HA 0.830 5.357 4.527 0.000 0.000 0.335 139 F C -0.411 175.553 175.800 0.273 0.000 1.058 139 F CA -1.334 56.689 58.000 0.038 0.000 0.981 139 F CB 1.136 39.992 39.000 -0.240 0.000 1.289 139 F HN 0.031 nan 8.300 nan 0.000 0.490 140 Y N 1.792 122.355 120.300 0.438 0.000 2.474 140 Y HA 0.441 4.991 4.550 0.000 0.000 0.326 140 Y C -2.984 173.216 175.900 0.501 0.000 1.160 140 Y CA -2.351 56.016 58.100 0.445 0.000 1.056 140 Y CB 2.160 40.783 38.460 0.272 0.000 1.330 140 Y HN 0.548 nan 8.280 nan 0.000 0.447 141 P HA 0.076 nan 4.420 nan 0.000 0.274 141 P C -0.371 176.828 177.300 -0.168 0.000 1.260 141 P CA -0.021 62.653 63.100 -0.709 0.000 0.793 141 P CB 0.954 32.364 31.700 -0.482 0.000 1.048 142 K N -0.672 119.391 120.400 -0.562 0.000 2.504 142 K HA 0.023 4.343 4.320 0.000 0.000 0.195 142 K C -0.037 176.575 176.600 0.020 0.000 1.036 142 K CA 0.476 56.508 56.287 -0.426 0.000 0.984 142 K CB -0.310 31.328 32.500 -1.436 0.000 0.788 142 K HN 0.271 nan 8.250 nan 0.000 0.488 143 D N 1.777 122.132 120.400 -0.074 0.000 2.383 143 D HA 0.205 4.845 4.640 0.000 0.000 0.252 143 D C -0.264 176.050 176.300 0.023 0.000 1.166 143 D CA 0.421 54.385 54.000 -0.060 0.000 0.879 143 D CB 1.230 41.952 40.800 -0.130 0.000 1.164 143 D HN 0.240 nan 8.370 nan 0.000 0.462 144 I N 1.394 121.985 120.570 0.035 0.000 2.947 144 I HA 0.177 4.347 4.170 0.000 0.000 0.301 144 I C -1.815 174.331 176.117 0.048 0.000 1.453 144 I CA -0.717 60.578 61.300 -0.010 0.000 0.984 144 I CB 2.238 40.073 38.000 -0.274 0.000 1.333 144 I HN 0.186 nan 8.210 nan 0.000 0.475 145 N N 3.980 122.686 118.700 0.010 0.000 2.225 145 N HA 0.584 5.324 4.740 0.000 0.000 0.298 145 N C -1.734 173.777 175.510 0.002 0.000 1.076 145 N CA -0.361 52.716 53.050 0.045 0.000 0.792 145 N CB 3.073 41.575 38.487 0.024 0.000 1.498 145 N HN 0.303 nan 8.380 nan 0.000 0.474 146 V N 0.875 120.803 119.914 0.024 0.000 2.769 146 V HA 0.584 4.704 4.120 0.000 0.000 0.312 146 V C -0.954 175.119 176.094 -0.034 0.000 1.061 146 V CA -0.563 61.704 62.300 -0.055 0.000 0.931 146 V CB 2.111 33.895 31.823 -0.065 0.000 1.010 146 V HN 0.675 nan 8.190 nan 0.000 0.433 147 K N 4.966 125.290 120.400 -0.126 0.000 2.468 147 K HA 0.465 4.785 4.320 0.000 0.000 0.252 147 K C -2.032 174.481 176.600 -0.146 0.000 0.932 147 K CA -0.616 55.645 56.287 -0.044 0.000 0.794 147 K CB 1.678 34.161 32.500 -0.028 0.000 1.241 147 K HN 0.682 nan 8.250 nan 0.000 0.428 148 W N 2.820 124.122 121.300 0.003 0.000 2.570 148 W HA 0.472 5.132 4.660 0.000 0.000 0.337 148 W C -0.325 176.177 176.519 -0.029 0.000 1.067 148 W CA -0.449 56.895 57.345 -0.000 0.000 1.229 148 W CB 1.652 31.123 29.460 0.017 0.000 1.355 148 W HN 0.295 nan 8.180 nan 0.000 0.555 149 K N 3.164 123.685 120.400 0.202 0.000 2.468 149 K HA 0.575 4.895 4.320 0.000 0.000 0.252 149 K C -1.209 175.385 176.600 -0.010 0.000 0.932 149 K CA -0.784 55.536 56.287 0.055 0.000 0.794 149 K CB 2.228 34.720 32.500 -0.013 0.000 1.241 149 K HN 0.333 nan 8.250 nan 0.000 0.428 150 I N 2.529 123.015 120.570 -0.140 0.000 2.406 150 I HA 0.133 4.303 4.170 0.000 0.000 0.290 150 I C -0.442 175.495 176.117 -0.300 0.000 0.999 150 I CA -0.490 60.580 61.300 -0.384 0.000 1.124 150 I CB 1.742 39.394 38.000 -0.580 0.000 1.289 150 I HN 0.702 nan 8.210 nan 0.000 0.441 151 D N 5.387 125.612 120.400 -0.293 0.000 2.701 151 D HA -0.207 4.433 4.640 0.000 0.000 0.235 151 D C 1.144 177.380 176.300 -0.106 0.000 1.155 151 D CA 1.539 55.444 54.000 -0.160 0.000 0.649 151 D CB -0.841 39.907 40.800 -0.086 0.000 1.050 151 D HN 1.168 nan 8.370 nan 0.000 0.425 152 G N -1.386 107.352 108.800 -0.104 0.000 2.205 152 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 152 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 152 G C 0.372 175.240 174.900 -0.054 0.000 0.980 152 G CA 0.559 45.618 45.100 -0.068 0.000 0.632 152 G HN 0.564 nan 8.290 nan 0.000 0.533 153 S N 0.508 116.169 115.700 -0.064 0.000 2.451 153 S HA 0.506 4.976 4.470 0.000 0.000 0.301 153 S C 0.095 174.676 174.600 -0.031 0.000 1.116 153 S CA -0.491 57.682 58.200 -0.044 0.000 1.093 153 S CB 2.038 65.212 63.200 -0.044 0.000 1.017 153 S HN 0.509 nan 8.310 nan 0.000 0.482 154 E N 1.675 121.871 120.200 -0.007 0.000 2.502 154 E HA -0.015 4.335 4.350 0.000 0.000 0.261 154 E C -0.083 176.533 176.600 0.027 0.000 0.974 154 E CA 0.157 56.571 56.400 0.024 0.000 0.936 154 E CB 0.444 30.160 29.700 0.026 0.000 0.926 154 E HN 0.320 nan 8.360 nan 0.000 0.459 155 R N 2.705 123.248 120.500 0.072 0.000 2.621 155 R HA 0.187 4.527 4.340 0.000 0.000 0.292 155 R C -0.279 176.070 176.300 0.081 0.000 0.969 155 R CA -0.095 56.033 56.100 0.047 0.000 0.887 155 R CB 1.225 31.538 30.300 0.022 0.000 1.180 155 R HN 0.672 nan 8.270 nan 0.000 0.450 156 Q N 1.346 121.170 119.800 0.039 0.000 2.384 156 Q HA 0.272 4.613 4.340 0.000 0.000 0.264 156 Q C -0.436 175.569 176.000 0.009 0.000 0.825 156 Q CA -0.183 55.649 55.803 0.047 0.000 0.984 156 Q CB 0.607 29.375 28.738 0.050 0.000 1.183 156 Q HN 0.536 nan 8.270 nan 0.000 0.537 157 N N 0.624 119.319 118.700 -0.009 0.000 2.513 157 N HA 0.295 5.035 4.740 0.000 0.000 0.268 157 N C 0.551 176.027 175.510 -0.058 0.000 1.180 157 N CA 1.266 54.304 53.050 -0.020 0.000 0.948 157 N CB 0.881 39.362 38.487 -0.010 0.000 1.083 157 N HN 0.353 nan 8.380 nan 0.000 0.455 158 G N -0.167 108.600 108.800 -0.055 0.000 2.143 158 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 158 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 158 G C -0.340 174.475 174.900 -0.141 0.000 0.981 158 G CA 0.046 45.093 45.100 -0.088 0.000 0.665 158 G HN 0.464 nan 8.290 nan 0.000 0.528 159 V N 1.584 121.428 119.914 -0.118 0.000 2.370 159 V HA 0.666 4.786 4.120 0.000 0.000 0.279 159 V C 0.544 176.625 176.094 -0.022 0.000 1.029 159 V CA -0.461 61.764 62.300 -0.125 0.000 0.870 159 V CB 1.554 33.344 31.823 -0.055 0.000 0.984 159 V HN 0.302 nan 8.190 nan 0.000 0.451 160 L N 5.396 126.605 121.223 -0.023 0.000 2.362 160 L HA 0.627 4.967 4.340 0.000 0.000 0.275 160 L C -0.390 176.463 176.870 -0.028 0.000 0.998 160 L CA -0.538 54.301 54.840 -0.002 0.000 0.820 160 L CB 2.041 44.095 42.059 -0.009 0.000 1.270 160 L HN 0.562 nan 8.230 nan 0.000 0.415 161 N N 1.191 119.834 118.700 -0.095 0.000 2.404 161 N HA 0.561 5.301 4.740 0.000 0.000 0.297 161 N C -1.087 174.089 175.510 -0.555 0.000 1.163 161 N CA -0.434 52.384 53.050 -0.387 0.000 0.864 161 N CB 2.308 40.440 38.487 -0.592 0.000 1.247 161 N HN 0.451 nan 8.380 nan 0.000 0.510 162 S N 0.378 115.636 115.700 -0.737 0.000 2.546 162 S HA 0.614 5.084 4.470 0.000 0.000 0.272 162 S C -1.903 172.461 174.600 -0.393 0.000 1.140 162 S CA -0.745 57.233 58.200 -0.370 0.000 0.920 162 S CB 0.699 63.850 63.200 -0.082 0.000 1.083 162 S HN 0.430 nan 8.310 nan 0.000 0.476 163 W N 2.954 124.328 121.300 0.123 0.000 2.736 163 W HA 0.384 5.044 4.660 0.000 0.000 0.335 163 W C 0.356 176.941 176.519 0.111 0.000 1.059 163 W CA -0.862 56.570 57.345 0.146 0.000 1.226 163 W CB 1.709 31.265 29.460 0.161 0.000 1.416 163 W HN 0.775 nan 8.180 nan 0.000 0.505 164 T N -1.308 113.419 114.554 0.288 0.000 2.874 164 T HA 0.256 4.606 4.350 0.000 0.000 0.281 164 T C -0.187 174.634 174.700 0.203 0.000 0.994 164 T CA -0.396 61.804 62.100 0.166 0.000 1.015 164 T CB 1.633 70.531 68.868 0.050 0.000 1.028 164 T HN 0.159 nan 8.240 nan 0.000 0.523 165 D N 0.185 120.654 120.400 0.114 0.000 2.398 165 D HA 0.197 4.837 4.640 0.000 0.000 0.247 165 D C 0.307 176.554 176.300 -0.089 0.000 1.227 165 D CA -0.231 53.830 54.000 0.102 0.000 0.980 165 D CB 0.404 41.241 40.800 0.062 0.000 1.106 165 D HN 0.677 nan 8.370 nan 0.000 0.493 166 Q N 0.636 120.303 119.800 -0.221 0.000 2.315 166 Q HA -0.033 4.307 4.340 0.000 0.000 0.289 166 Q C -0.868 174.935 176.000 -0.329 0.000 1.044 166 Q CA 0.055 55.466 55.803 -0.652 0.000 0.920 166 Q CB 0.539 29.007 28.738 -0.450 0.000 1.214 166 Q HN 0.346 nan 8.270 nan 0.000 0.392 167 D N 0.952 121.139 120.400 -0.354 0.000 2.348 167 D HA 0.019 4.659 4.640 0.000 0.000 0.253 167 D C 0.507 176.735 176.300 -0.119 0.000 1.161 167 D CA 0.087 53.973 54.000 -0.190 0.000 0.876 167 D CB 0.877 41.571 40.800 -0.176 0.000 1.160 167 D HN 0.525 nan 8.370 nan 0.000 0.459 168 S N 3.337 118.994 115.700 -0.071 0.000 2.607 168 S HA -0.021 4.449 4.470 0.000 0.000 0.224 168 S C 1.212 175.795 174.600 -0.029 0.000 0.969 168 S CA 0.113 58.293 58.200 -0.033 0.000 0.927 168 S CB 0.011 63.205 63.200 -0.010 0.000 0.772 168 S HN 0.373 nan 8.310 nan 0.000 0.533 169 K N 1.729 122.101 120.400 -0.046 0.000 2.214 169 K HA 0.095 4.415 4.320 0.000 0.000 0.201 169 K C 0.451 177.028 176.600 -0.039 0.000 1.049 169 K CA 1.269 57.534 56.287 -0.036 0.000 0.978 169 K CB -0.096 32.380 32.500 -0.039 0.000 0.842 169 K HN 0.678 nan 8.250 nan 0.000 0.474 170 D N -1.830 118.536 120.400 -0.057 0.000 2.563 170 D HA 0.102 4.742 4.640 0.000 0.000 0.256 170 D C -0.323 175.934 176.300 -0.073 0.000 1.400 170 D CA -0.138 53.829 54.000 -0.055 0.000 0.800 170 D CB 0.297 41.072 40.800 -0.043 0.000 1.145 170 D HN -0.141 nan 8.370 nan 0.000 0.501 171 S N -0.765 114.880 115.700 -0.093 0.000 3.382 171 S HA -0.185 4.285 4.470 0.000 0.000 0.293 171 S C 0.696 175.242 174.600 -0.091 0.000 1.262 171 S CA 1.278 59.414 58.200 -0.106 0.000 0.969 171 S CB -2.414 60.726 63.200 -0.100 0.000 1.136 171 S HN 0.886 nan 8.310 nan 0.000 0.635 172 T N -1.535 112.944 114.554 -0.125 0.000 2.880 172 T HA 0.771 5.121 4.350 0.000 0.000 0.279 172 T C -0.269 174.189 174.700 -0.404 0.000 0.990 172 T CA -0.581 61.483 62.100 -0.061 0.000 0.938 172 T CB 0.936 69.778 68.868 -0.044 0.000 1.206 172 T HN 0.154 nan 8.240 nan 0.000 0.573 173 Y N -1.092 118.986 120.300 -0.371 0.000 2.598 173 Y HA 0.705 5.255 4.550 0.000 0.000 0.340 173 Y C 0.356 175.733 175.900 -0.872 0.000 1.038 173 Y CA -0.874 56.900 58.100 -0.543 0.000 1.100 173 Y CB 2.635 40.730 38.460 -0.608 0.000 1.281 173 Y HN 0.815 nan 8.280 nan 0.000 0.488 174 S N 1.816 117.343 115.700 -0.289 0.000 2.588 174 S HA 0.716 5.186 4.470 0.000 0.000 0.275 174 S C -1.495 173.245 174.600 0.233 0.000 1.130 174 S CA -0.891 57.280 58.200 -0.047 0.000 0.855 174 S CB 2.158 65.332 63.200 -0.043 0.000 1.116 174 S HN 0.623 nan 8.310 nan 0.000 0.472 175 M N 2.388 122.196 119.600 0.346 0.000 2.470 175 M HA 0.537 5.017 4.480 0.000 0.000 0.285 175 M C -1.513 174.848 176.300 0.103 0.000 1.213 175 M CA -0.408 54.984 55.300 0.153 0.000 0.901 175 M CB 2.055 34.767 32.600 0.186 0.000 1.718 175 M HN 0.801 nan 8.290 nan 0.000 0.469 176 S N 1.902 117.597 115.700 -0.008 0.000 2.532 176 S HA 0.786 5.256 4.470 0.000 0.000 0.301 176 S C -0.971 173.645 174.600 0.028 0.000 1.083 176 S CA -0.607 57.694 58.200 0.169 0.000 1.025 176 S CB 1.982 65.328 63.200 0.244 0.000 1.056 176 S HN 0.690 nan 8.310 nan 0.000 0.494 177 S N 1.346 117.141 115.700 0.159 0.000 2.672 177 S HA 0.632 5.102 4.470 0.000 0.000 0.291 177 S C -1.243 173.574 174.600 0.362 0.000 1.145 177 S CA -0.452 57.883 58.200 0.225 0.000 1.013 177 S CB 1.141 64.532 63.200 0.317 0.000 1.017 177 S HN 0.822 nan 8.310 nan 0.000 0.487 178 T N 5.211 119.870 114.554 0.175 0.000 2.791 178 T HA 0.433 4.783 4.350 0.000 0.000 0.288 178 T C -0.915 173.667 174.700 -0.197 0.000 0.999 178 T CA -0.402 61.719 62.100 0.035 0.000 0.952 178 T CB 0.989 69.855 68.868 -0.003 0.000 0.938 178 T HN 0.544 nan 8.240 nan 0.000 0.444 179 L N 4.354 125.277 121.223 -0.501 0.000 2.255 179 L HA 0.572 4.912 4.340 0.000 0.000 0.289 179 L C -0.274 176.366 176.870 -0.383 0.000 1.046 179 L CA 0.229 54.650 54.840 -0.698 0.000 0.816 179 L CB 0.671 41.883 42.059 -1.411 0.000 1.197 179 L HN 0.539 nan 8.230 nan 0.000 0.427 180 T N 6.621 121.027 114.554 -0.246 0.000 2.797 180 T HA 0.716 5.066 4.350 0.000 0.000 0.279 180 T C -0.335 174.299 174.700 -0.110 0.000 0.991 180 T CA -0.332 61.669 62.100 -0.164 0.000 0.979 180 T CB 0.961 69.760 68.868 -0.115 0.000 0.943 180 T HN 0.488 nan 8.240 nan 0.000 0.444 181 L N 1.731 122.906 121.223 -0.080 0.000 2.359 181 L HA 0.623 4.963 4.340 0.000 0.000 0.256 181 L C 0.729 177.605 176.870 0.010 0.000 1.026 181 L CA -1.396 53.444 54.840 -0.000 0.000 0.828 181 L CB 2.230 44.344 42.059 0.092 0.000 1.406 181 L HN 0.651 nan 8.230 nan 0.000 0.413 182 T N -3.155 111.427 114.554 0.047 0.000 2.828 182 T HA 0.133 4.483 4.350 0.000 0.000 0.290 182 T C 0.845 175.598 174.700 0.088 0.000 1.019 182 T CA -0.471 61.655 62.100 0.044 0.000 1.031 182 T CB 1.465 70.360 68.868 0.045 0.000 1.001 182 T HN 0.729 nan 8.240 nan 0.000 0.531 183 K N 0.641 121.085 120.400 0.073 0.000 2.044 183 K HA -0.218 4.102 4.320 0.000 0.000 0.210 183 K C 1.523 178.220 176.600 0.162 0.000 1.049 183 K CA 2.252 58.614 56.287 0.125 0.000 0.927 183 K CB -0.473 32.075 32.500 0.080 0.000 0.713 183 K HN 0.702 nan 8.250 nan 0.000 0.443 184 D N 0.275 120.735 120.400 0.100 0.000 2.104 184 D HA -0.201 4.439 4.640 0.000 0.000 0.194 184 D C 1.836 178.192 176.300 0.093 0.000 0.994 184 D CA 1.567 55.613 54.000 0.076 0.000 0.830 184 D CB -0.149 40.679 40.800 0.047 0.000 0.959 184 D HN 0.326 nan 8.370 nan 0.000 0.452 185 E N -0.557 119.720 120.200 0.128 0.000 2.077 185 E HA -0.224 4.126 4.350 0.000 0.000 0.193 185 E C 1.905 178.686 176.600 0.302 0.000 0.989 185 E CA 0.906 57.412 56.400 0.177 0.000 0.800 185 E CB -0.417 29.388 29.700 0.174 0.000 0.746 185 E HN 0.455 nan 8.360 nan 0.000 0.452 186 Y N 1.249 121.652 120.300 0.173 0.000 2.242 186 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 186 Y C 1.725 177.768 175.900 0.238 0.000 1.137 186 Y CA 1.785 60.027 58.100 0.236 0.000 1.181 186 Y CB 0.015 38.522 38.460 0.079 0.000 0.989 186 Y HN 0.039 nan 8.280 nan 0.000 0.527 187 E N 0.799 121.028 120.200 0.047 0.000 2.268 187 E HA -0.158 4.192 4.350 0.000 0.000 0.195 187 E C 1.426 177.965 176.600 -0.102 0.000 0.995 187 E CA 1.148 57.508 56.400 -0.067 0.000 0.836 187 E CB -0.286 29.423 29.700 0.015 0.000 0.763 187 E HN 0.705 nan 8.360 nan 0.000 0.491 188 R N 0.363 120.787 120.500 -0.126 0.000 2.480 188 R HA 0.185 4.525 4.340 0.000 0.000 0.277 188 R C 0.100 176.086 176.300 -0.524 0.000 1.008 188 R CA -0.049 55.886 56.100 -0.276 0.000 1.090 188 R CB 0.109 30.236 30.300 -0.288 0.000 1.234 188 R HN -0.007 nan 8.270 nan 0.000 0.549 189 H N -0.186 118.838 119.070 -0.077 0.000 2.895 189 H HA 0.211 4.767 4.556 0.000 0.000 0.373 189 H C -0.552 174.683 175.328 -0.155 0.000 1.174 189 H CA -0.914 55.045 56.048 -0.150 0.000 1.144 189 H CB 2.242 31.860 29.762 -0.240 0.000 1.793 189 H HN 0.074 nan 8.280 nan 0.000 0.551 190 N N 0.577 119.238 118.700 -0.064 0.000 2.433 190 N HA -0.047 4.693 4.740 0.000 0.000 0.213 190 N C -0.014 175.436 175.510 -0.101 0.000 1.032 190 N CA 0.221 53.235 53.050 -0.060 0.000 1.047 190 N CB 0.412 38.866 38.487 -0.055 0.000 1.293 190 N HN 0.496 nan 8.380 nan 0.000 0.524 191 S N -0.390 115.181 115.700 -0.215 0.000 2.508 191 S HA 0.383 4.853 4.470 0.000 0.000 0.284 191 S C -1.246 173.077 174.600 -0.461 0.000 1.192 191 S CA -0.684 57.367 58.200 -0.249 0.000 1.070 191 S CB 0.897 64.001 63.200 -0.159 0.000 1.004 191 S HN 0.256 nan 8.310 nan 0.000 0.493 192 Y N 1.122 121.154 120.300 -0.447 0.000 2.364 192 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 192 Y C 0.691 176.469 175.900 -0.204 0.000 0.975 192 Y CA -0.508 57.425 58.100 -0.279 0.000 1.089 192 Y CB 2.358 40.611 38.460 -0.345 0.000 1.192 192 Y HN 0.934 nan 8.280 nan 0.000 0.454 193 T N -0.088 114.521 114.554 0.091 0.000 2.912 193 T HA 0.506 4.856 4.350 0.000 0.000 0.299 193 T C -1.291 173.269 174.700 -0.233 0.000 1.052 193 T CA -0.756 61.315 62.100 -0.049 0.000 0.996 193 T CB 1.180 70.000 68.868 -0.079 0.000 1.070 193 T HN 0.796 nan 8.240 nan 0.000 0.465 194 c N 3.855 122.190 118.600 -0.442 0.000 2.322 194 c HA 0.696 5.266 4.570 0.000 0.000 0.324 194 c C -0.416 173.429 174.090 -0.409 0.000 1.284 194 c CA -0.263 55.596 56.329 -0.783 0.000 1.606 194 c CB -0.376 41.621 42.510 -0.855 0.000 2.251 194 c HN 0.986 nan 8.230 nan 0.000 0.502 195 E N 4.003 123.990 120.200 -0.356 0.000 2.210 195 E HA 0.612 4.962 4.350 0.000 0.000 0.266 195 E C -0.798 175.695 176.600 -0.179 0.000 0.883 195 E CA -0.382 55.896 56.400 -0.205 0.000 0.761 195 E CB 2.007 31.622 29.700 -0.141 0.000 1.156 195 E HN 0.810 nan 8.360 nan 0.000 0.412 196 A N 2.520 125.258 122.820 -0.138 0.000 2.303 196 A HA 0.551 4.871 4.320 0.000 0.000 0.320 196 A C -0.402 177.135 177.584 -0.078 0.000 1.192 196 A CA -0.563 51.402 52.037 -0.121 0.000 0.821 196 A CB 1.207 20.122 19.000 -0.142 0.000 1.188 196 A HN 0.466 nan 8.150 nan 0.000 0.492 197 T N 3.197 117.715 114.554 -0.059 0.000 2.770 197 T HA 0.532 4.882 4.350 0.000 0.000 0.283 197 T C -0.660 174.045 174.700 0.008 0.000 0.988 197 T CA -0.085 62.000 62.100 -0.025 0.000 0.957 197 T CB 0.269 69.120 68.868 -0.028 0.000 0.930 197 T HN 0.717 nan 8.240 nan 0.000 0.443 198 H N 1.811 120.822 119.070 -0.099 0.000 2.961 198 H HA 0.324 4.880 4.556 0.000 0.000 0.371 198 H C 0.773 176.071 175.328 -0.050 0.000 1.190 198 H CA -0.702 55.283 56.048 -0.105 0.000 1.138 198 H CB 1.962 31.637 29.762 -0.145 0.000 1.816 198 H HN 0.582 nan 8.280 nan 0.000 0.551 199 K N 0.920 121.014 120.400 -0.511 0.000 2.228 199 K HA -0.135 4.185 4.320 0.000 0.000 0.205 199 K C 1.159 177.707 176.600 -0.087 0.000 1.045 199 K CA 2.179 58.284 56.287 -0.302 0.000 0.931 199 K CB -0.077 32.184 32.500 -0.398 0.000 0.727 199 K HN 0.643 nan 8.250 nan 0.000 0.458 200 T N -2.071 112.539 114.554 0.094 0.000 3.163 200 T HA 0.012 4.362 4.350 0.000 0.000 0.260 200 T C 0.633 175.395 174.700 0.104 0.000 1.156 200 T CA 0.264 62.470 62.100 0.177 0.000 1.072 200 T CB 0.072 69.129 68.868 0.315 0.000 0.937 200 T HN 0.098 nan 8.240 nan 0.000 0.528 201 S N 0.069 115.811 115.700 0.070 0.000 2.542 201 S HA 0.415 4.885 4.470 0.000 0.000 0.276 201 S C 0.931 175.541 174.600 0.016 0.000 1.148 201 S CA -0.067 58.157 58.200 0.040 0.000 0.886 201 S CB 1.421 64.647 63.200 0.043 0.000 1.109 201 S HN 0.339 nan 8.310 nan 0.000 0.458 202 T N 0.893 115.452 114.554 0.007 0.000 2.951 202 T HA 0.165 4.515 4.350 0.000 0.000 0.268 202 T C 0.724 175.421 174.700 -0.005 0.000 1.073 202 T CA 0.651 62.750 62.100 -0.002 0.000 1.134 202 T CB -0.219 68.647 68.868 -0.003 0.000 0.884 202 T HN 0.404 nan 8.240 nan 0.000 0.479 203 S N 3.334 119.032 115.700 -0.002 0.000 2.525 203 S HA 0.532 5.002 4.470 0.000 0.000 0.290 203 S C -2.466 172.128 174.600 -0.010 0.000 1.152 203 S CA -1.288 56.907 58.200 -0.008 0.000 1.072 203 S CB 1.432 64.628 63.200 -0.007 0.000 1.027 203 S HN 0.368 nan 8.310 nan 0.000 0.500 204 P HA 0.245 nan 4.420 nan 0.000 0.272 204 P C -0.878 176.400 177.300 -0.036 0.000 1.223 204 P CA -0.268 62.812 63.100 -0.032 0.000 0.784 204 P CB 0.518 32.192 31.700 -0.044 0.000 0.923 205 I N 2.365 122.908 120.570 -0.046 0.000 2.325 205 I HA 0.178 4.348 4.170 0.000 0.000 0.291 205 I C 0.630 176.703 176.117 -0.072 0.000 1.019 205 I CA -0.698 60.574 61.300 -0.048 0.000 1.302 205 I CB 1.291 39.263 38.000 -0.046 0.000 1.401 205 I HN 0.152 nan 8.210 nan 0.000 0.485 206 V N 4.438 124.313 119.914 -0.067 0.000 2.604 206 V HA 0.678 4.798 4.120 0.000 0.000 0.305 206 V C -0.719 175.330 176.094 -0.076 0.000 1.043 206 V CA -0.648 61.601 62.300 -0.086 0.000 0.888 206 V CB 1.921 33.700 31.823 -0.074 0.000 0.995 206 V HN 0.541 nan 8.190 nan 0.000 0.429 207 K N 2.967 123.310 120.400 -0.096 0.000 2.427 207 K HA 0.799 5.119 4.320 0.000 0.000 0.252 207 K C -0.972 175.597 176.600 -0.053 0.000 0.931 207 K CA -0.396 55.850 56.287 -0.069 0.000 0.793 207 K CB 2.308 34.756 32.500 -0.086 0.000 1.211 207 K HN 0.947 nan 8.250 nan 0.000 0.426 208 S N 1.197 116.897 115.700 -0.000 0.000 2.651 208 S HA 0.797 5.267 4.470 0.000 0.000 0.279 208 S C -1.212 173.468 174.600 0.132 0.000 1.148 208 S CA -0.912 57.294 58.200 0.011 0.000 0.837 208 S CB 1.296 64.469 63.200 -0.045 0.000 1.138 208 S HN 0.545 nan 8.310 nan 0.000 0.478 209 F N -0.705 119.299 119.950 0.090 0.000 2.668 209 F HA 0.776 5.303 4.527 0.000 0.000 0.309 209 F C -1.551 174.341 175.800 0.154 0.000 1.117 209 F CA -0.988 57.067 58.000 0.091 0.000 0.951 209 F CB 0.762 39.806 39.000 0.074 0.000 1.323 209 F HN 0.403 nan 8.300 nan 0.000 0.451 210 N N 1.168 120.029 118.700 0.268 0.000 2.399 210 N HA 0.405 5.145 4.740 0.000 0.000 0.295 210 N C 0.578 176.307 175.510 0.365 0.000 1.048 210 N CA -0.907 52.249 53.050 0.177 0.000 0.886 210 N CB 2.126 40.676 38.487 0.105 0.000 1.185 210 N HN 0.782 nan 8.380 nan 0.000 0.487 211 R N 1.745 122.421 120.500 0.293 0.000 2.159 211 R HA -0.090 4.250 4.340 0.000 0.000 0.237 211 R C 0.338 176.743 176.300 0.175 0.000 1.131 211 R CA 1.076 57.341 56.100 0.275 0.000 0.982 211 R CB -0.027 30.287 30.300 0.023 0.000 0.868 211 R HN 0.661 nan 8.270 nan 0.000 0.453 212 N N 0.000 118.774 118.700 0.123 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.100 53.050 0.084 0.000 0.885 212 N CB 0.000 38.517 38.487 0.051 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667