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 2w0f_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 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 I N 3.344 123.900 120.570 -0.023 0.000 2.416 2 I HA 0.211 4.387 4.170 0.011 0.000 0.288 2 I C 0.459 176.558 176.117 -0.030 0.000 1.051 2 I CA -0.400 60.886 61.300 -0.023 0.000 1.375 2 I CB 0.768 38.743 38.000 -0.042 0.000 1.407 2 I HN 0.348 nan 8.210 nan 0.000 0.516 3 L N 8.046 129.262 121.223 -0.011 0.000 2.295 3 L HA 0.473 4.820 4.340 0.011 0.000 0.285 3 L C -0.524 176.344 176.870 -0.003 0.000 1.035 3 L CA -0.156 54.682 54.840 -0.003 0.000 0.806 3 L CB 1.090 43.156 42.059 0.012 0.000 1.214 3 L HN 0.365 nan 8.230 nan 0.000 0.426 4 L N 4.506 125.725 121.223 -0.006 0.000 2.325 4 L HA 0.517 4.864 4.340 0.011 0.000 0.281 4 L C -0.373 176.514 176.870 0.028 0.000 1.004 4 L CA -0.495 54.340 54.840 -0.008 0.000 0.823 4 L CB 1.666 43.685 42.059 -0.066 0.000 1.236 4 L HN 0.545 nan 8.230 nan 0.000 0.415 5 T N 2.346 116.930 114.554 0.050 0.000 2.771 5 T HA 0.368 4.725 4.350 0.011 0.000 0.281 5 T C -0.309 174.448 174.700 0.095 0.000 0.982 5 T CA -0.587 61.554 62.100 0.068 0.000 0.978 5 T CB 1.395 70.302 68.868 0.065 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.447 6 Q N 2.176 122.038 119.800 0.103 0.000 2.325 6 Q HA 0.551 4.897 4.340 0.011 0.000 0.262 6 Q C -0.435 175.647 176.000 0.136 0.000 0.968 6 Q CA -0.715 55.176 55.803 0.147 0.000 0.877 6 Q CB 1.520 30.349 28.738 0.153 0.000 1.253 6 Q HN 0.799 nan 8.270 nan 0.000 0.448 7 S N 2.048 117.837 115.700 0.150 0.000 2.513 7 S HA 0.742 5.219 4.470 0.011 0.000 0.299 7 S C -2.483 172.184 174.600 0.111 0.000 1.087 7 S CA -1.443 56.824 58.200 0.112 0.000 1.012 7 S CB 1.794 65.043 63.200 0.082 0.000 1.044 7 S HN 0.306 nan 8.310 nan 0.000 0.485 8 P HA 0.397 nan 4.420 nan 0.000 0.289 8 P C 0.654 178.013 177.300 0.099 0.000 1.299 8 P CA -0.547 62.596 63.100 0.072 0.000 0.766 8 P CB 0.505 32.232 31.700 0.044 0.000 1.226 9 A N -0.394 122.474 122.820 0.081 0.000 2.016 9 A HA 0.150 4.477 4.320 0.011 0.000 0.217 9 A C 1.185 178.826 177.584 0.096 0.000 1.162 9 A CA 0.937 53.024 52.037 0.083 0.000 0.662 9 A CB -0.592 18.445 19.000 0.062 0.000 0.812 9 A HN 0.460 nan 8.150 nan 0.000 0.450 10 I N 0.091 120.714 120.570 0.089 0.000 2.533 10 I HA 0.371 4.547 4.170 0.011 0.000 0.290 10 I C -1.577 174.586 176.117 0.078 0.000 1.056 10 I CA -0.790 60.569 61.300 0.098 0.000 1.057 10 I CB 2.107 40.155 38.000 0.081 0.000 1.240 10 I HN -0.030 nan 8.210 nan 0.000 0.423 11 L N 5.236 126.510 121.223 0.087 0.000 2.319 11 L HA 0.489 4.835 4.340 0.011 0.000 0.281 11 L C -0.421 176.462 176.870 0.022 0.000 1.005 11 L CA -0.123 54.721 54.840 0.007 0.000 0.828 11 L CB 1.575 43.574 42.059 -0.101 0.000 1.227 11 L HN 0.505 nan 8.230 nan 0.000 0.415 12 S N 3.811 119.517 115.700 0.010 0.000 2.437 12 S HA 0.801 5.278 4.470 0.011 0.000 0.305 12 S C -0.512 174.085 174.600 -0.005 0.000 1.109 12 S CA -0.546 57.673 58.200 0.032 0.000 1.099 12 S CB 1.932 65.166 63.200 0.057 0.000 1.004 12 S HN 0.467 nan 8.310 nan 0.000 0.475 13 V N 2.282 122.191 119.914 -0.009 0.000 3.160 13 V HA 0.701 4.828 4.120 0.011 0.000 0.310 13 V C -0.626 175.451 176.094 -0.029 0.000 1.181 13 V CA -0.530 61.745 62.300 -0.042 0.000 1.047 13 V CB 2.588 34.357 31.823 -0.089 0.000 1.068 13 V HN 0.831 nan 8.190 nan 0.000 0.441 14 S N 3.321 118.995 115.700 -0.043 0.000 2.565 14 S HA 0.620 5.097 4.470 0.011 0.000 0.290 14 S C -2.751 171.816 174.600 -0.056 0.000 1.150 14 S CA -0.967 57.206 58.200 -0.044 0.000 1.058 14 S CB 1.630 64.808 63.200 -0.037 0.000 1.032 14 S HN 0.714 nan 8.310 nan 0.000 0.510 15 P HA 0.217 nan 4.420 nan 0.000 0.265 15 P C 0.924 178.189 177.300 -0.058 0.000 1.193 15 P CA 0.832 63.896 63.100 -0.060 0.000 0.765 15 P CB 0.250 31.912 31.700 -0.063 0.000 0.823 16 G N 1.705 110.468 108.800 -0.063 0.000 2.268 16 G HA2 -0.249 3.718 3.960 0.011 0.000 0.240 16 G HA3 -0.249 3.718 3.960 0.011 0.000 0.240 16 G C 0.261 175.118 174.900 -0.072 0.000 1.010 16 G CA -0.194 44.869 45.100 -0.063 0.000 0.618 16 G HN 0.545 nan 8.290 nan 0.000 0.516 17 E N 0.371 120.525 120.200 -0.077 0.000 2.409 17 E HA 0.398 4.755 4.350 0.011 0.000 0.257 17 E C 0.705 177.236 176.600 -0.114 0.000 1.150 17 E CA -0.441 55.907 56.400 -0.087 0.000 0.942 17 E CB 0.455 30.104 29.700 -0.085 0.000 0.979 17 E HN 0.365 nan 8.360 nan 0.000 0.447 18 R N 1.411 121.839 120.500 -0.120 0.000 2.254 18 R HA 0.320 4.666 4.340 0.011 0.000 0.318 18 R C -1.208 174.982 176.300 -0.184 0.000 1.031 18 R CA -0.331 55.681 56.100 -0.147 0.000 0.905 18 R CB 0.926 31.152 30.300 -0.123 0.000 1.050 18 R HN 0.254 nan 8.270 nan 0.000 0.456 19 V N 3.096 122.863 119.914 -0.246 0.000 2.815 19 V HA 0.543 4.670 4.120 0.011 0.000 0.314 19 V C -1.033 174.808 176.094 -0.421 0.000 1.064 19 V CA -0.345 61.742 62.300 -0.355 0.000 0.952 19 V CB 2.506 34.068 31.823 -0.434 0.000 1.020 19 V HN 0.891 nan 8.190 nan 0.000 0.439 20 S N 4.936 120.335 115.700 -0.502 0.000 2.672 20 S HA 0.657 5.134 4.470 0.011 0.000 0.291 20 S C -1.172 173.143 174.600 -0.476 0.000 1.145 20 S CA -0.275 57.687 58.200 -0.396 0.000 1.013 20 S CB 1.124 64.197 63.200 -0.211 0.000 1.017 20 S HN 0.479 nan 8.310 nan 0.000 0.487 21 F N 1.741 121.567 119.950 -0.208 0.000 2.421 21 F HA 0.601 5.133 4.527 0.009 0.000 0.337 21 F C 0.923 176.749 175.800 0.044 0.000 1.105 21 F CA -0.539 57.399 58.000 -0.103 0.000 1.049 21 F CB 1.540 40.433 39.000 -0.179 0.000 1.139 21 F HN 0.451 nan 8.300 nan 0.000 0.479 22 S N 2.120 118.016 115.700 0.328 0.000 2.565 22 S HA 0.657 5.133 4.470 0.011 0.000 0.290 22 S C -1.117 173.755 174.600 0.453 0.000 1.150 22 S CA -0.469 57.930 58.200 0.331 0.000 1.058 22 S CB 1.235 64.544 63.200 0.183 0.000 1.032 22 S HN 0.865 nan 8.310 nan 0.000 0.510 23 c N 5.955 124.824 118.600 0.447 0.000 2.679 23 c HA 0.605 5.181 4.570 0.011 0.000 0.354 23 c C -0.645 173.624 174.090 0.298 0.000 1.067 23 c CA -0.626 55.887 56.329 0.307 0.000 1.317 23 c CB -0.011 42.584 42.510 0.141 0.000 1.843 23 c HN 1.071 nan 8.230 nan 0.000 0.459 24 R N 4.360 124.977 120.500 0.196 0.000 2.294 24 R HA 0.741 5.087 4.340 0.011 0.000 0.319 24 R C -0.031 176.352 176.300 0.139 0.000 0.984 24 R CA -0.027 56.179 56.100 0.178 0.000 0.861 24 R CB 1.381 31.750 30.300 0.114 0.000 1.104 24 R HN 0.894 nan 8.270 nan 0.000 0.451 25 A N 2.179 125.104 122.820 0.174 0.000 2.293 25 A HA 0.243 4.570 4.320 0.011 0.000 0.302 25 A C 0.869 178.500 177.584 0.078 0.000 1.119 25 A CA -0.346 51.754 52.037 0.104 0.000 0.823 25 A CB 1.143 20.222 19.000 0.131 0.000 1.097 25 A HN 0.945 nan 8.150 nan 0.000 0.491 26 S N 0.208 115.936 115.700 0.047 0.000 2.522 26 S HA 0.087 4.564 4.470 0.011 0.000 0.227 26 S C 0.544 175.168 174.600 0.040 0.000 0.986 26 S CA 0.753 58.977 58.200 0.039 0.000 0.929 26 S CB -0.410 62.806 63.200 0.026 0.000 0.769 26 S HN 0.970 nan 8.310 nan 0.000 0.529 27 Q N -0.143 119.686 119.800 0.048 0.000 2.590 27 Q HA 0.496 4.843 4.340 0.011 0.000 0.295 27 Q C -1.191 174.850 176.000 0.069 0.000 0.973 27 Q CA -0.900 54.932 55.803 0.049 0.000 0.768 27 Q CB 0.888 29.649 28.738 0.040 0.000 1.479 27 Q HN 0.030 nan 8.270 nan 0.000 0.419 28 S N 0.774 116.513 115.700 0.065 0.000 2.498 28 S HA 0.252 4.729 4.470 0.011 0.000 0.281 28 S C 0.537 175.193 174.600 0.094 0.000 1.265 28 S CA -0.383 57.866 58.200 0.082 0.000 1.071 28 S CB -0.549 62.685 63.200 0.057 0.000 0.894 28 S HN 0.543 nan 8.310 nan 0.000 0.491 29 I N 2.845 123.501 120.570 0.145 0.000 3.707 29 I HA 0.548 4.724 4.170 0.011 0.000 0.330 29 I C 1.028 177.228 176.117 0.140 0.000 1.572 29 I CA -0.333 61.031 61.300 0.106 0.000 1.104 29 I CB -0.322 37.688 38.000 0.017 0.000 1.240 29 I HN 0.838 nan 8.210 nan 0.000 0.475 30 G N 2.902 111.804 108.800 0.171 0.000 2.596 30 G HA2 -0.393 3.574 3.960 0.011 0.000 0.304 30 G HA3 -0.393 3.574 3.960 0.011 0.000 0.304 30 G C 0.636 175.713 174.900 0.295 0.000 1.189 30 G CA 0.993 46.197 45.100 0.173 0.000 0.986 30 G HN 0.783 nan 8.290 nan 0.000 0.548 31 T N -2.677 112.031 114.554 0.257 0.000 3.296 31 T HA 0.453 4.810 4.350 0.011 0.000 0.285 31 T C 0.010 174.760 174.700 0.083 0.000 1.014 31 T CA 0.745 63.041 62.100 0.326 0.000 0.920 31 T CB 0.602 69.643 68.868 0.289 0.000 1.143 31 T HN 0.337 nan 8.240 nan 0.000 0.522 32 D N 1.887 122.240 120.400 -0.079 0.000 2.934 32 D HA 0.355 5.002 4.640 0.011 0.000 0.237 32 D C -0.525 175.275 176.300 -0.835 0.000 1.158 32 D CA -0.022 53.766 54.000 -0.353 0.000 0.971 32 D CB 0.111 40.822 40.800 -0.149 0.000 1.123 32 D HN 0.438 nan 8.370 nan 0.000 0.467 33 I N 0.722 120.658 120.570 -1.056 0.000 2.582 33 I HA 0.191 4.368 4.170 0.011 0.000 0.292 33 I C -0.876 174.550 176.117 -1.152 0.000 1.066 33 I CA -0.555 60.034 61.300 -1.186 0.000 1.053 33 I CB 1.752 38.951 38.000 -1.336 0.000 1.241 33 I HN 0.043 nan 8.210 nan 0.000 0.421 34 H N 4.223 122.945 119.070 -0.580 0.000 2.747 34 H HA 0.411 4.975 4.556 0.013 0.000 0.371 34 H C -1.713 173.300 175.328 -0.524 0.000 1.161 34 H CA -0.643 55.131 56.048 -0.456 0.000 1.167 34 H CB 1.404 30.895 29.762 -0.453 0.000 1.732 34 H HN 0.520 nan 8.280 nan 0.000 0.544 35 W N 0.990 122.109 121.300 -0.302 0.000 2.736 35 W HA 0.480 5.145 4.660 0.009 0.000 0.335 35 W C -1.043 175.186 176.519 -0.483 0.000 1.059 35 W CA -0.518 56.703 57.345 -0.208 0.000 1.226 35 W CB 1.268 30.691 29.460 -0.061 0.000 1.416 35 W HN 0.386 nan 8.180 nan 0.000 0.505 36 Y N 0.945 121.453 120.300 0.345 0.000 2.512 36 Y HA 0.365 4.921 4.550 0.010 0.000 0.348 36 Y C -0.157 175.828 175.900 0.142 0.000 0.990 36 Y CA -1.385 56.829 58.100 0.190 0.000 1.033 36 Y CB 2.198 40.753 38.460 0.157 0.000 1.259 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 2.834 122.697 119.800 0.106 0.000 2.316 37 Q HA 0.364 4.711 4.340 0.011 0.000 0.264 37 Q C -1.433 174.503 176.000 -0.107 0.000 0.987 37 Q CA -0.824 54.857 55.803 -0.204 0.000 0.852 37 Q CB 1.739 30.312 28.738 -0.276 0.000 1.287 37 Q HN 0.814 nan 8.270 nan 0.000 0.448 38 Q N 4.613 124.326 119.800 -0.145 0.000 2.394 38 Q HA 0.320 4.667 4.340 0.011 0.000 0.261 38 Q C -0.984 174.957 176.000 -0.098 0.000 1.023 38 Q CA -0.456 55.308 55.803 -0.066 0.000 0.720 38 Q CB 1.073 29.822 28.738 0.018 0.000 1.241 38 Q HN 0.640 nan 8.270 nan 0.000 0.483 39 R N 0.786 121.231 120.500 -0.092 0.000 2.774 39 R HA 0.159 4.505 4.340 0.011 0.000 0.269 39 R C -0.072 176.206 176.300 -0.036 0.000 1.068 39 R CA 0.066 56.129 56.100 -0.062 0.000 1.180 39 R CB 0.312 30.585 30.300 -0.045 0.000 1.077 39 R HN 0.505 nan 8.270 nan 0.000 0.513 40 T N 3.109 117.649 114.554 -0.023 0.000 2.800 40 T HA -0.086 4.271 4.350 0.011 0.000 0.283 40 T C 0.740 175.430 174.700 -0.017 0.000 0.999 40 T CA 0.313 62.406 62.100 -0.011 0.000 1.176 40 T CB -0.206 68.658 68.868 -0.007 0.000 0.973 40 T HN 0.591 nan 8.240 nan 0.000 0.519 41 N N 1.198 119.890 118.700 -0.014 0.000 2.666 41 N HA -0.149 4.598 4.740 0.011 0.000 0.248 41 N C 0.478 175.970 175.510 -0.029 0.000 1.118 41 N CA 1.193 54.230 53.050 -0.021 0.000 0.722 41 N CB -0.854 37.624 38.487 -0.015 0.000 1.050 41 N HN 0.917 nan 8.380 nan 0.000 0.550 42 G N -1.649 107.130 108.800 -0.034 0.000 2.521 42 G HA2 0.597 4.564 3.960 0.011 0.000 0.323 42 G HA3 0.597 4.564 3.960 0.011 0.000 0.323 42 G C -0.090 174.779 174.900 -0.051 0.000 1.211 42 G CA 0.130 45.207 45.100 -0.039 0.000 0.979 42 G HN 0.348 nan 8.290 nan 0.000 0.490 43 S N 0.025 115.693 115.700 -0.053 0.000 2.672 43 S HA 0.668 5.144 4.470 0.011 0.000 0.276 43 S C -2.647 171.915 174.600 -0.064 0.000 1.207 43 S CA -1.132 57.025 58.200 -0.071 0.000 1.002 43 S CB 1.561 64.721 63.200 -0.065 0.000 0.998 43 S HN 0.353 nan 8.310 nan 0.000 0.542 44 P HA 0.340 nan 4.420 nan 0.000 0.272 44 P C -0.755 176.576 177.300 0.051 0.000 1.223 44 P CA -0.384 62.694 63.100 -0.036 0.000 0.784 44 P CB 0.356 31.962 31.700 -0.156 0.000 0.923 45 R N 2.203 122.776 120.500 0.122 0.000 2.538 45 R HA 0.446 4.792 4.340 0.011 0.000 0.292 45 R C -1.269 175.105 176.300 0.122 0.000 1.008 45 R CA -1.016 55.142 56.100 0.095 0.000 0.896 45 R CB 0.785 31.084 30.300 -0.002 0.000 1.187 45 R HN 0.316 nan 8.270 nan 0.000 0.440 46 L N 5.427 126.700 121.223 0.083 0.000 2.462 46 L HA 0.151 4.498 4.340 0.011 0.000 0.272 46 L C -0.163 176.611 176.870 -0.161 0.000 1.166 46 L CA 0.619 55.366 54.840 -0.154 0.000 0.880 46 L CB 0.767 42.751 42.059 -0.125 0.000 1.142 46 L HN 0.884 nan 8.230 nan 0.000 0.473 47 L N 5.270 126.371 121.223 -0.204 0.000 2.467 47 L HA 0.334 4.681 4.340 0.011 0.000 0.213 47 L C -0.172 176.642 176.870 -0.092 0.000 1.053 47 L CA 0.041 54.765 54.840 -0.194 0.000 0.847 47 L CB 0.329 42.230 42.059 -0.262 0.000 1.075 47 L HN 0.441 nan 8.230 nan 0.000 0.479 48 I N 0.935 121.487 120.570 -0.029 0.000 2.680 48 I HA 0.219 4.396 4.170 0.011 0.000 0.291 48 I C -0.902 175.269 176.117 0.090 0.000 1.244 48 I CA -0.419 60.927 61.300 0.077 0.000 1.042 48 I CB 2.120 40.219 38.000 0.165 0.000 1.277 48 I HN 0.118 nan 8.210 nan 0.000 0.423 49 K N 4.613 125.088 120.400 0.125 0.000 2.318 49 K HA 0.562 4.889 4.320 0.011 0.000 0.249 49 K C -1.079 175.699 176.600 0.298 0.000 0.942 49 K CA -0.571 55.843 56.287 0.211 0.000 0.808 49 K CB 1.731 34.300 32.500 0.115 0.000 1.189 49 K HN 0.377 nan 8.250 nan 0.000 0.428 50 Y N 1.163 121.604 120.300 0.235 0.000 3.078 50 Y HA -0.343 4.214 4.550 0.011 0.000 0.202 50 Y C 1.025 176.965 175.900 0.068 0.000 1.322 50 Y CA 1.171 59.300 58.100 0.049 0.000 1.118 50 Y CB -2.266 36.251 38.460 0.095 0.000 1.343 50 Y HN 1.084 nan 8.280 nan 0.000 0.499 51 A N -1.512 121.384 122.820 0.127 0.000 2.066 51 A HA -0.409 3.917 4.320 0.011 0.000 0.231 51 A C 1.715 179.473 177.584 0.290 0.000 0.465 51 A CA 2.927 55.139 52.037 0.292 0.000 1.110 51 A CB -2.062 17.176 19.000 0.398 0.000 1.434 51 A HN 1.674 nan 8.150 nan 0.000 0.706 52 S N -1.118 114.716 115.700 0.224 0.000 2.817 52 S HA 0.363 4.839 4.470 0.011 0.000 0.262 52 S C -0.092 174.589 174.600 0.135 0.000 1.051 52 S CA 0.461 58.758 58.200 0.161 0.000 1.185 52 S CB 0.146 63.424 63.200 0.129 0.000 1.152 52 S HN 0.666 nan 8.310 nan 0.000 0.653 53 E N 3.529 123.825 120.200 0.161 0.000 2.223 53 E HA 0.346 4.702 4.350 0.011 0.000 0.282 53 E C -0.059 176.604 176.600 0.105 0.000 1.046 53 E CA -0.253 56.226 56.400 0.131 0.000 0.857 53 E CB 0.973 30.770 29.700 0.161 0.000 1.055 53 E HN 0.567 nan 8.360 nan 0.000 0.409 54 S N 3.593 119.339 115.700 0.077 0.000 2.584 54 S HA 0.271 4.747 4.470 0.011 0.000 0.270 54 S C 0.291 174.918 174.600 0.045 0.000 1.346 54 S CA -0.628 57.608 58.200 0.060 0.000 1.018 54 S CB 0.801 64.034 63.200 0.054 0.000 0.899 54 S HN 0.332 nan 8.310 nan 0.000 0.542 55 I N 1.845 122.430 120.570 0.025 0.000 2.603 55 I HA 0.298 4.475 4.170 0.011 0.000 0.300 55 I C 0.606 176.728 176.117 0.009 0.000 1.017 55 I CA -0.518 60.788 61.300 0.009 0.000 1.098 55 I CB 1.878 39.866 38.000 -0.020 0.000 1.279 55 I HN 0.963 nan 8.210 nan 0.000 0.437 56 S N 2.602 118.308 115.700 0.009 0.000 2.516 56 S HA 0.423 4.900 4.470 0.011 0.000 0.282 56 S C 0.959 175.562 174.600 0.005 0.000 1.286 56 S CA 0.294 58.500 58.200 0.010 0.000 1.066 56 S CB 0.893 64.099 63.200 0.011 0.000 0.884 56 S HN 1.300 nan 8.310 nan 0.000 0.491 57 G N 2.138 110.945 108.800 0.011 0.000 2.132 57 G HA2 -0.174 3.792 3.960 0.011 0.000 0.234 57 G HA3 -0.174 3.792 3.960 0.011 0.000 0.234 57 G C -0.141 174.763 174.900 0.006 0.000 0.989 57 G CA 0.022 45.128 45.100 0.009 0.000 0.676 57 G HN 0.696 nan 8.290 nan 0.000 0.522 58 I N 0.998 121.572 120.570 0.008 0.000 2.377 58 I HA 0.370 4.547 4.170 0.011 0.000 0.293 58 I C -1.775 174.391 176.117 0.081 0.000 0.987 58 I CA -3.197 58.104 61.300 0.001 0.000 1.185 58 I CB 0.849 38.810 38.000 -0.064 0.000 1.341 58 I HN -0.166 nan 8.210 nan 0.000 0.455 59 P HA 0.086 nan 4.420 nan 0.000 0.263 59 P C 0.928 178.351 177.300 0.204 0.000 1.175 59 P CA 0.267 63.483 63.100 0.193 0.000 0.761 59 P CB 0.537 32.400 31.700 0.271 0.000 0.794 60 S N 3.531 119.299 115.700 0.112 0.000 2.537 60 S HA -0.193 4.284 4.470 0.011 0.000 0.240 60 S C 1.575 176.211 174.600 0.061 0.000 0.981 60 S CA 0.994 59.242 58.200 0.080 0.000 0.948 60 S CB -0.656 62.570 63.200 0.044 0.000 0.759 60 S HN 0.608 nan 8.310 nan 0.000 0.531 61 R N -0.880 119.649 120.500 0.047 0.000 2.275 61 R HA 0.208 4.554 4.340 0.011 0.000 0.199 61 R C -0.624 175.590 176.300 -0.144 0.000 0.989 61 R CA -0.159 55.901 56.100 -0.067 0.000 1.016 61 R CB -0.358 29.861 30.300 -0.136 0.000 0.918 61 R HN 0.326 nan 8.270 nan 0.000 0.473 62 F N 2.675 122.614 119.950 -0.019 0.000 2.445 62 F HA 0.203 4.736 4.527 0.010 0.000 0.359 62 F C 0.629 176.401 175.800 -0.047 0.000 1.101 62 F CA 0.077 58.054 58.000 -0.039 0.000 1.177 62 F CB 1.358 40.347 39.000 -0.019 0.000 1.110 62 F HN 0.118 nan 8.300 nan 0.000 0.522 63 S N 1.891 117.638 115.700 0.077 0.000 2.661 63 S HA 0.967 5.444 4.470 0.011 0.000 0.285 63 S C -0.593 173.995 174.600 -0.021 0.000 1.138 63 S CA -0.786 57.436 58.200 0.037 0.000 0.855 63 S CB 1.886 65.093 63.200 0.012 0.000 1.136 63 S HN 0.843 nan 8.310 nan 0.000 0.484 64 G N 0.048 108.854 108.800 0.010 0.000 2.612 64 G HA2 0.713 4.679 3.960 0.011 0.000 0.298 64 G HA3 0.713 4.679 3.960 0.011 0.000 0.298 64 G C -0.869 174.082 174.900 0.086 0.000 1.336 64 G CA -0.420 44.691 45.100 0.017 0.000 0.953 64 G HN 1.534 nan 8.290 nan 0.000 0.482 65 S N -0.817 114.955 115.700 0.120 0.000 2.651 65 S HA 0.976 5.452 4.470 0.011 0.000 0.279 65 S C -0.062 174.630 174.600 0.153 0.000 1.148 65 S CA -0.066 58.203 58.200 0.115 0.000 0.837 65 S CB 1.851 65.076 63.200 0.041 0.000 1.138 65 S HN 2.648 nan 8.310 nan 0.000 0.478 66 G N -0.045 108.780 108.800 0.042 0.000 2.392 66 G HA2 0.471 4.437 3.960 0.011 0.000 0.677 66 G HA3 0.471 4.437 3.960 0.011 0.000 0.677 66 G C -0.698 174.041 174.900 -0.269 0.000 1.334 66 G CA -0.018 44.961 45.100 -0.202 0.000 0.961 66 G HN 2.369 nan 8.290 nan 0.000 0.616 67 S N -1.036 114.306 115.700 -0.597 0.000 2.565 67 S HA 0.934 5.411 4.470 0.011 0.000 0.274 67 S C 0.912 175.284 174.600 -0.379 0.000 1.144 67 S CA 0.760 58.776 58.200 -0.306 0.000 0.849 67 S CB 1.323 64.481 63.200 -0.069 0.000 1.103 67 S HN 3.128 nan 8.310 nan 0.000 0.455 68 G N 1.850 110.617 108.800 -0.055 0.000 3.487 68 G HA2 -0.308 3.659 3.960 0.011 0.000 0.295 68 G HA3 -0.308 3.659 3.960 0.011 0.000 0.295 68 G C 0.889 175.843 174.900 0.090 0.000 1.454 68 G CA 1.304 46.409 45.100 0.008 0.000 1.039 68 G HN 2.318 nan 8.290 nan 0.000 0.624 69 T N -2.367 112.157 114.554 -0.051 0.000 3.004 69 T HA 0.500 4.857 4.350 0.011 0.000 0.266 69 T C 0.074 174.787 174.700 0.022 0.000 0.986 69 T CA 1.254 63.414 62.100 0.099 0.000 0.902 69 T CB 0.638 69.543 68.868 0.063 0.000 1.118 69 T HN 0.657 nan 8.240 nan 0.000 0.522 70 D N 0.518 120.695 120.400 -0.372 0.000 2.492 70 D HA 0.671 5.318 4.640 0.011 0.000 0.248 70 D C -1.556 174.406 176.300 -0.563 0.000 1.101 70 D CA -0.503 53.343 54.000 -0.258 0.000 0.840 70 D CB 1.364 42.072 40.800 -0.153 0.000 1.209 70 D HN 0.348 nan 8.370 nan 0.000 0.524 71 F N 0.325 120.360 119.950 0.141 0.000 2.576 71 F HA 0.656 5.189 4.527 0.009 0.000 0.313 71 F C 0.527 176.528 175.800 0.335 0.000 1.078 71 F CA -0.774 57.369 58.000 0.238 0.000 0.921 71 F CB 2.829 41.989 39.000 0.266 0.000 1.232 71 F HN 0.169 nan 8.300 nan 0.000 0.459 72 T N 3.241 118.054 114.554 0.432 0.000 2.921 72 T HA 0.501 4.857 4.350 0.011 0.000 0.297 72 T C -1.632 173.007 174.700 -0.100 0.000 1.013 72 T CA -0.477 61.730 62.100 0.178 0.000 0.990 72 T CB 1.816 70.719 68.868 0.058 0.000 1.023 72 T HN 0.442 nan 8.240 nan 0.000 0.447 73 L N 2.758 123.666 121.223 -0.526 0.000 2.282 73 L HA 0.771 5.118 4.340 0.011 0.000 0.288 73 L C -0.378 176.339 176.870 -0.255 0.000 1.033 73 L CA 0.210 54.615 54.840 -0.724 0.000 0.807 73 L CB 1.348 42.565 42.059 -1.403 0.000 1.209 73 L HN 0.599 nan 8.230 nan 0.000 0.423 74 S N 5.333 120.921 115.700 -0.187 0.000 2.532 74 S HA 0.716 5.193 4.470 0.011 0.000 0.301 74 S C -0.595 173.885 174.600 -0.199 0.000 1.083 74 S CA -0.471 57.629 58.200 -0.167 0.000 1.025 74 S CB 1.299 64.415 63.200 -0.140 0.000 1.056 74 S HN 0.513 nan 8.310 nan 0.000 0.494 75 I N 2.812 123.216 120.570 -0.276 0.000 2.418 75 I HA 0.346 4.523 4.170 0.011 0.000 0.287 75 I C -0.558 175.382 176.117 -0.295 0.000 1.008 75 I CA -0.775 60.268 61.300 -0.428 0.000 1.104 75 I CB 1.640 39.309 38.000 -0.552 0.000 1.264 75 I HN 0.444 nan 8.210 nan 0.000 0.438 76 N N 4.117 122.666 118.700 -0.252 0.000 2.488 76 N HA 0.408 5.154 4.740 0.011 0.000 0.274 76 N C 0.410 175.820 175.510 -0.168 0.000 1.111 76 N CA 0.838 53.785 53.050 -0.172 0.000 0.974 76 N CB 0.905 39.318 38.487 -0.123 0.000 1.089 76 N HN 0.893 nan 8.380 nan 0.000 0.465 77 S N 0.010 115.631 115.700 -0.132 0.000 3.527 77 S HA -0.137 4.340 4.470 0.011 0.000 0.409 77 S C 0.302 174.831 174.600 -0.118 0.000 0.900 77 S CA 0.189 58.326 58.200 -0.106 0.000 1.320 77 S CB -1.997 61.155 63.200 -0.081 0.000 0.915 77 S HN 0.361 nan 8.310 nan 0.000 0.575 78 V N 2.506 122.343 119.914 -0.128 0.000 2.928 78 V HA 0.392 4.519 4.120 0.011 0.000 0.307 78 V C 0.697 176.751 176.094 -0.067 0.000 1.105 78 V CA 1.068 63.302 62.300 -0.111 0.000 1.223 78 V CB 0.812 32.577 31.823 -0.097 0.000 0.930 78 V HN 1.018 nan 8.190 nan 0.000 0.499 79 E N 1.988 122.165 120.200 -0.039 0.000 2.458 79 E HA 0.452 4.808 4.350 0.011 0.000 0.278 79 E C 0.376 176.978 176.600 0.004 0.000 1.004 79 E CA -0.527 55.860 56.400 -0.021 0.000 0.823 79 E CB 1.374 31.064 29.700 -0.017 0.000 1.396 79 E HN 0.188 nan 8.360 nan 0.000 0.463 80 S N 0.080 115.776 115.700 -0.007 0.000 2.370 80 S HA -0.236 4.240 4.470 0.011 0.000 0.226 80 S C 1.486 176.099 174.600 0.021 0.000 1.033 80 S CA 2.025 60.220 58.200 -0.008 0.000 1.011 80 S CB -0.527 62.654 63.200 -0.032 0.000 0.852 80 S HN 0.677 nan 8.310 nan 0.000 0.457 81 E N 0.939 121.162 120.200 0.039 0.000 2.472 81 E HA -0.128 4.229 4.350 0.011 0.000 0.200 81 E C 0.561 177.237 176.600 0.126 0.000 1.046 81 E CA 1.071 57.509 56.400 0.063 0.000 0.871 81 E CB -0.149 29.589 29.700 0.063 0.000 0.806 81 E HN 0.331 nan 8.360 nan 0.000 0.533 82 D N 0.833 121.329 120.400 0.160 0.000 2.347 82 D HA 0.072 4.719 4.640 0.011 0.000 0.213 82 D C 0.409 176.894 176.300 0.307 0.000 0.985 82 D CA 0.197 54.372 54.000 0.292 0.000 0.879 82 D CB 0.065 41.002 40.800 0.227 0.000 0.919 82 D HN 0.293 nan 8.370 nan 0.000 0.526 83 I N 1.461 122.133 120.570 0.170 0.000 2.664 83 I HA 0.124 4.301 4.170 0.011 0.000 0.284 83 I C 0.506 176.683 176.117 0.099 0.000 1.154 83 I CA 0.318 61.702 61.300 0.140 0.000 1.402 83 I CB 0.133 38.163 38.000 0.049 0.000 1.395 83 I HN -0.073 nan 8.210 nan 0.000 0.545 84 A N 5.634 128.520 122.820 0.109 0.000 2.522 84 A HA 0.416 4.742 4.320 0.011 0.000 0.294 84 A C -1.277 176.229 177.584 -0.129 0.000 1.001 84 A CA -0.955 51.028 52.037 -0.090 0.000 0.642 84 A CB 0.767 19.576 19.000 -0.317 0.000 1.326 84 A HN 0.524 nan 8.150 nan 0.000 0.435 85 N N 0.184 118.761 118.700 -0.205 0.000 2.529 85 N HA 0.564 5.311 4.740 0.011 0.000 0.278 85 N C -1.553 173.662 175.510 -0.491 0.000 1.146 85 N CA 0.611 53.531 53.050 -0.217 0.000 0.980 85 N CB 0.480 38.918 38.487 -0.081 0.000 1.124 85 N HN 0.504 nan 8.380 nan 0.000 0.458 86 Y N 1.276 121.384 120.300 -0.320 0.000 2.350 86 Y HA 0.376 4.933 4.550 0.011 0.000 0.338 86 Y C -0.648 175.090 175.900 -0.270 0.000 0.961 86 Y CA -0.720 57.236 58.100 -0.239 0.000 1.100 86 Y CB 1.116 39.228 38.460 -0.580 0.000 1.179 86 Y HN 0.394 nan 8.280 nan 0.000 0.454 87 Y N 1.571 122.059 120.300 0.313 0.000 2.485 87 Y HA 0.619 5.176 4.550 0.010 0.000 0.345 87 Y C 0.143 176.127 175.900 0.140 0.000 0.998 87 Y CA -1.338 56.900 58.100 0.230 0.000 1.059 87 Y CB 1.504 40.072 38.460 0.179 0.000 1.234 87 Y HN 0.732 nan 8.280 nan 0.000 0.461 88 c N 1.130 119.692 118.600 -0.063 0.000 2.486 88 c HA 0.852 5.429 4.570 0.011 0.000 0.348 88 c C -0.780 173.186 174.090 -0.205 0.000 1.203 88 c CA -0.667 55.305 56.329 -0.595 0.000 1.911 88 c CB 1.582 43.332 42.510 -1.267 0.000 2.340 88 c HN 0.856 nan 8.230 nan 0.000 0.511 89 Q N 1.346 120.929 119.800 -0.361 0.000 2.320 89 Q HA 0.459 4.806 4.340 0.011 0.000 0.272 89 Q C -1.743 173.948 176.000 -0.514 0.000 1.023 89 Q CA 0.015 55.570 55.803 -0.413 0.000 0.855 89 Q CB 2.427 30.949 28.738 -0.359 0.000 1.367 89 Q HN 1.015 nan 8.270 nan 0.000 0.406 90 Q N 0.592 120.085 119.800 -0.512 0.000 2.306 90 Q HA 0.640 4.987 4.340 0.011 0.000 0.265 90 Q C -0.509 175.176 176.000 -0.526 0.000 1.022 90 Q CA -0.417 55.078 55.803 -0.513 0.000 0.853 90 Q CB 1.934 30.443 28.738 -0.382 0.000 1.327 90 Q HN 0.526 nan 8.270 nan 0.000 0.449 91 S N 0.536 115.929 115.700 -0.511 0.000 2.855 91 S HA 0.160 4.636 4.470 0.011 0.000 0.249 91 S C 0.335 174.878 174.600 -0.095 0.000 1.033 91 S CA -0.319 57.542 58.200 -0.565 0.000 1.038 91 S CB -0.364 62.381 63.200 -0.759 0.000 0.960 91 S HN 0.741 nan 8.310 nan 0.000 0.548 92 N N 1.921 120.580 118.700 -0.069 0.000 2.171 92 N HA 0.022 4.769 4.740 0.011 0.000 0.184 92 N C 0.181 175.757 175.510 0.110 0.000 1.021 92 N CA 0.677 53.744 53.050 0.029 0.000 0.854 92 N CB 0.247 38.732 38.487 -0.004 0.000 0.994 92 N HN 0.460 nan 8.380 nan 0.000 0.426 93 R N -0.828 119.746 120.500 0.124 0.000 2.744 93 R HA 0.143 4.489 4.340 0.011 0.000 0.279 93 R C -1.580 174.847 176.300 0.212 0.000 0.977 93 R CA -0.798 55.400 56.100 0.163 0.000 0.906 93 R CB 1.346 31.710 30.300 0.106 0.000 1.197 93 R HN 0.087 nan 8.270 nan 0.000 0.463 94 W N 5.310 126.647 121.300 0.061 0.000 2.216 94 W HA 0.204 4.871 4.660 0.011 0.000 0.326 94 W C -1.772 174.743 176.519 -0.006 0.000 1.319 94 W CA -0.709 56.631 57.345 -0.007 0.000 1.213 94 W CB 0.639 30.061 29.460 -0.064 0.000 1.171 94 W HN 0.356 nan 8.180 nan 0.000 0.557 95 P HA 0.234 nan 4.420 nan 0.000 0.282 95 P C -0.860 176.141 177.300 -0.498 0.000 1.259 95 P CA -0.442 61.837 63.100 -1.367 0.000 0.826 95 P CB 0.725 31.517 31.700 -1.514 0.000 1.064 96 F N 0.721 120.323 119.950 -0.580 0.000 2.595 96 F HA 0.243 4.776 4.527 0.010 0.000 0.359 96 F C 1.507 177.049 175.800 -0.430 0.000 1.147 96 F CA 0.159 57.908 58.000 -0.418 0.000 1.341 96 F CB -0.578 38.193 39.000 -0.382 0.000 1.104 96 F HN 0.283 nan 8.300 nan 0.000 0.603 97 T N -0.130 114.278 114.554 -0.243 0.000 2.903 97 T HA 0.736 5.093 4.350 0.011 0.000 0.299 97 T C -0.997 173.468 174.700 -0.392 0.000 1.093 97 T CA -0.852 61.102 62.100 -0.243 0.000 1.002 97 T CB 1.625 70.412 68.868 -0.134 0.000 1.127 97 T HN 0.133 nan 8.240 nan 0.000 0.488 98 F N 0.345 120.241 119.950 -0.090 0.000 2.470 98 F HA 0.714 5.248 4.527 0.010 0.000 0.329 98 F C 1.286 177.069 175.800 -0.028 0.000 1.072 98 F CA -0.412 57.543 58.000 -0.075 0.000 0.989 98 F CB 1.599 40.541 39.000 -0.096 0.000 1.193 98 F HN 1.018 nan 8.300 nan 0.000 0.481 99 G N -0.184 108.738 108.800 0.203 0.000 2.621 99 G HA2 0.333 4.300 3.960 0.011 0.000 0.271 99 G HA3 0.333 4.300 3.960 0.011 0.000 0.271 99 G C 0.571 175.620 174.900 0.249 0.000 1.236 99 G CA -0.009 45.179 45.100 0.146 0.000 0.958 99 G HN 0.720 nan 8.290 nan 0.000 0.512 100 S N -1.695 114.104 115.700 0.164 0.000 2.548 100 S HA 0.461 4.937 4.470 0.011 0.000 0.215 100 S C 1.093 175.747 174.600 0.090 0.000 0.976 100 S CA 0.692 58.991 58.200 0.165 0.000 0.908 100 S CB -0.266 62.995 63.200 0.102 0.000 0.781 100 S HN 2.387 nan 8.310 nan 0.000 0.519 101 G N -0.209 108.547 108.800 -0.074 0.000 2.650 101 G HA2 0.124 4.090 3.960 0.011 0.000 0.686 101 G HA3 0.124 4.090 3.960 0.011 0.000 0.686 101 G C -0.771 174.044 174.900 -0.142 0.000 1.205 101 G CA -0.583 44.235 45.100 -0.471 0.000 0.781 101 G HN 0.456 nan 8.290 nan 0.000 0.648 102 T N 1.494 116.005 114.554 -0.072 0.000 2.848 102 T HA 0.569 4.925 4.350 0.011 0.000 0.285 102 T C 0.125 174.942 174.700 0.195 0.000 0.995 102 T CA -0.639 61.553 62.100 0.152 0.000 0.970 102 T CB 1.889 71.002 68.868 0.408 0.000 0.976 102 T HN 0.726 nan 8.240 nan 0.000 0.441 103 K N 2.718 123.233 120.400 0.191 0.000 2.234 103 K HA 0.529 4.856 4.320 0.011 0.000 0.282 103 K C -0.853 175.940 176.600 0.321 0.000 1.039 103 K CA -0.782 55.629 56.287 0.207 0.000 0.928 103 K CB 0.590 33.168 32.500 0.129 0.000 1.039 103 K HN 0.357 nan 8.250 nan 0.000 0.470 104 L N 4.132 125.591 121.223 0.393 0.000 2.272 104 L HA 0.308 4.654 4.340 0.011 0.000 0.289 104 L C -0.699 176.305 176.870 0.223 0.000 1.032 104 L CA 0.192 55.254 54.840 0.369 0.000 0.810 104 L CB 1.164 43.547 42.059 0.539 0.000 1.205 104 L HN 0.727 nan 8.230 nan 0.000 0.422 105 E N 5.546 125.844 120.200 0.163 0.000 2.183 105 E HA 0.447 4.803 4.350 0.011 0.000 0.271 105 E C -1.355 175.308 176.600 0.106 0.000 0.919 105 E CA -0.684 55.803 56.400 0.145 0.000 0.781 105 E CB 1.391 31.189 29.700 0.164 0.000 1.140 105 E HN 0.656 nan 8.360 nan 0.000 0.402 106 I N 3.871 124.494 120.570 0.088 0.000 2.404 106 I HA 0.258 4.435 4.170 0.011 0.000 0.293 106 I C -0.088 176.043 176.117 0.025 0.000 0.992 106 I CA -0.807 60.510 61.300 0.028 0.000 1.149 106 I CB 1.647 39.635 38.000 -0.021 0.000 1.315 106 I HN 0.338 nan 8.210 nan 0.000 0.446 107 K N 7.200 127.604 120.400 0.006 0.000 2.250 107 K HA 0.297 4.624 4.320 0.011 0.000 0.285 107 K C -0.193 176.276 176.600 -0.219 0.000 1.097 107 K CA -0.459 55.821 56.287 -0.013 0.000 0.913 107 K CB 0.693 33.243 32.500 0.083 0.000 1.179 107 K HN 0.565 nan 8.250 nan 0.000 0.462 108 R N 1.206 121.333 120.500 -0.622 0.000 2.719 108 R HA 0.648 4.994 4.340 0.011 0.000 0.233 108 R C -0.276 175.797 176.300 -0.378 0.000 1.257 108 R CA -0.957 54.850 56.100 -0.488 0.000 1.109 108 R CB 0.391 30.389 30.300 -0.504 0.000 1.447 108 R HN 0.334 nan 8.270 nan 0.000 0.537 109 A N 0.814 123.532 122.820 -0.169 0.000 2.425 109 A HA 0.142 4.469 4.320 0.011 0.000 0.242 109 A C -0.660 176.997 177.584 0.123 0.000 1.077 109 A CA -0.405 51.630 52.037 -0.005 0.000 0.781 109 A CB -0.110 18.897 19.000 0.011 0.000 1.020 109 A HN 0.710 nan 8.150 nan 0.000 0.494 110 D N 0.474 121.018 120.400 0.241 0.000 2.455 110 D HA 0.449 5.096 4.640 0.011 0.000 0.241 110 D C 0.082 176.545 176.300 0.272 0.000 1.138 110 D CA 1.376 55.585 54.000 0.349 0.000 0.877 110 D CB 0.918 41.870 40.800 0.253 0.000 1.187 110 D HN 0.740 nan 8.370 nan 0.000 0.451 111 A N 1.299 124.322 122.820 0.338 0.000 2.398 111 A HA 0.705 5.031 4.320 0.011 0.000 0.301 111 A C -0.346 177.371 177.584 0.221 0.000 1.041 111 A CA -0.748 51.431 52.037 0.236 0.000 0.711 111 A CB 1.447 20.564 19.000 0.195 0.000 1.240 111 A HN 0.558 nan 8.150 nan 0.000 0.420 112 A N 3.649 126.562 122.820 0.154 0.000 2.407 112 A HA 0.670 4.997 4.320 0.011 0.000 0.248 112 A C -2.213 175.407 177.584 0.061 0.000 1.082 112 A CA -1.153 50.937 52.037 0.088 0.000 0.785 112 A CB -0.424 18.630 19.000 0.090 0.000 1.020 112 A HN 0.600 nan 8.150 nan 0.000 0.489 113 P HA 0.192 nan 4.420 nan 0.000 0.272 113 P C -0.476 176.872 177.300 0.080 0.000 1.223 113 P CA 0.060 63.217 63.100 0.095 0.000 0.784 113 P CB 0.495 32.164 31.700 -0.051 0.000 0.923 114 T N 1.629 116.253 114.554 0.117 0.000 2.733 114 T HA 0.318 4.675 4.350 0.011 0.000 0.294 114 T C 0.136 174.896 174.700 0.100 0.000 0.956 114 T CA -0.356 61.798 62.100 0.089 0.000 0.987 114 T CB 0.286 69.208 68.868 0.091 0.000 0.920 114 T HN 0.078 nan 8.240 nan 0.000 0.470 115 V N 3.347 123.291 119.914 0.051 0.000 2.472 115 V HA 0.612 4.738 4.120 0.011 0.000 0.290 115 V C 0.171 176.263 176.094 -0.003 0.000 1.037 115 V CA -0.634 61.683 62.300 0.028 0.000 0.908 115 V CB 1.681 33.483 31.823 -0.034 0.000 0.985 115 V HN 0.914 nan 8.190 nan 0.000 0.454 116 S N 4.516 120.208 115.700 -0.013 0.000 2.571 116 S HA 0.637 5.113 4.470 0.011 0.000 0.284 116 S C -0.688 173.671 174.600 -0.403 0.000 1.128 116 S CA -0.370 57.703 58.200 -0.212 0.000 0.970 116 S CB 1.741 64.892 63.200 -0.081 0.000 1.039 116 S HN 0.681 nan 8.310 nan 0.000 0.485 117 I N 3.078 123.323 120.570 -0.542 0.000 2.460 117 I HA 0.626 4.803 4.170 0.011 0.000 0.298 117 I C -1.762 173.897 176.117 -0.765 0.000 0.989 117 I CA -1.028 60.028 61.300 -0.406 0.000 1.173 117 I CB 0.839 38.798 38.000 -0.067 0.000 1.338 117 I HN 0.558 nan 8.210 nan 0.000 0.456 118 F N 6.992 126.840 119.950 -0.171 0.000 2.507 118 F HA 0.491 5.024 4.527 0.011 0.000 0.328 118 F C -2.265 173.254 175.800 -0.468 0.000 1.136 118 F CA -2.173 55.649 58.000 -0.296 0.000 0.930 118 F CB 1.351 40.187 39.000 -0.273 0.000 1.166 118 F HN 0.264 nan 8.300 nan 0.000 0.436 119 P HA 0.158 nan 4.420 nan 0.000 0.269 119 P C -2.488 174.576 177.300 -0.393 0.000 1.215 119 P CA -0.968 61.584 63.100 -0.913 0.000 0.780 119 P CB 0.060 31.220 31.700 -0.900 0.000 0.898 120 P HA -0.022 nan 4.420 nan 0.000 0.267 120 P C -0.125 177.050 177.300 -0.207 0.000 1.201 120 P CA 0.343 63.237 63.100 -0.342 0.000 0.775 120 P CB 0.146 31.495 31.700 -0.585 0.000 0.854 121 S N 0.315 115.920 115.700 -0.159 0.000 2.610 121 S HA 0.196 4.672 4.470 0.011 0.000 0.273 121 S C 1.213 175.773 174.600 -0.068 0.000 1.274 121 S CA -0.337 57.804 58.200 -0.100 0.000 1.023 121 S CB 0.779 63.924 63.200 -0.091 0.000 0.962 121 S HN 0.338 nan 8.310 nan 0.000 0.523 122 S N 2.109 117.787 115.700 -0.037 0.000 2.372 122 S HA -0.207 4.269 4.470 0.011 0.000 0.227 122 S C 1.600 176.188 174.600 -0.020 0.000 1.044 122 S CA 2.016 60.208 58.200 -0.014 0.000 1.050 122 S CB -0.713 62.484 63.200 -0.005 0.000 0.901 122 S HN 0.887 nan 8.310 nan 0.000 0.447 123 E N 1.222 121.404 120.200 -0.030 0.000 2.110 123 E HA -0.129 4.228 4.350 0.011 0.000 0.193 123 E C 2.159 178.736 176.600 -0.038 0.000 0.988 123 E CA 0.897 57.279 56.400 -0.030 0.000 0.804 123 E CB -0.229 29.452 29.700 -0.032 0.000 0.745 123 E HN 0.578 nan 8.360 nan 0.000 0.458 124 Q N 0.263 120.029 119.800 -0.058 0.000 2.083 124 Q HA -0.096 4.250 4.340 0.011 0.000 0.198 124 Q C 2.120 178.084 176.000 -0.061 0.000 0.969 124 Q CA 0.810 56.571 55.803 -0.070 0.000 0.838 124 Q CB -0.006 28.669 28.738 -0.104 0.000 0.900 124 Q HN 0.298 nan 8.270 nan 0.000 0.436 125 L N 0.064 121.253 121.223 -0.056 0.000 2.013 125 L HA -0.246 4.101 4.340 0.011 0.000 0.212 125 L C 2.518 179.388 176.870 -0.000 0.000 1.073 125 L CA 1.734 56.562 54.840 -0.020 0.000 0.753 125 L CB -0.843 41.225 42.059 0.016 0.000 0.890 125 L HN 0.264 nan 8.230 nan 0.000 0.432 126 T N -0.703 113.849 114.554 -0.003 0.000 2.649 126 T HA -0.240 4.116 4.350 0.011 0.000 0.268 126 T C 1.938 176.635 174.700 -0.005 0.000 1.036 126 T CA 1.960 64.060 62.100 -0.000 0.000 1.157 126 T CB -0.291 68.574 68.868 -0.005 0.000 0.861 126 T HN 0.358 nan 8.240 nan 0.000 0.445 127 S N -0.066 115.625 115.700 -0.014 0.000 2.507 127 S HA 0.248 4.725 4.470 0.011 0.000 0.235 127 S C 1.804 176.396 174.600 -0.012 0.000 0.988 127 S CA 0.748 58.938 58.200 -0.016 0.000 0.944 127 S CB -0.184 63.001 63.200 -0.025 0.000 0.762 127 S HN 0.843 nan 8.310 nan 0.000 0.526 128 G N 0.487 109.282 108.800 -0.008 0.000 2.144 128 G HA2 -0.043 3.924 3.960 0.011 0.000 0.218 128 G HA3 -0.043 3.924 3.960 0.011 0.000 0.218 128 G C 0.093 174.990 174.900 -0.005 0.000 0.988 128 G CA -0.345 44.756 45.100 0.001 0.000 0.659 128 G HN 0.897 nan 8.290 nan 0.000 0.522 129 G N -1.139 107.645 108.800 -0.028 0.000 2.605 129 G HA2 0.972 4.938 3.960 0.011 0.000 0.296 129 G HA3 0.972 4.938 3.960 0.011 0.000 0.296 129 G C -0.639 174.199 174.900 -0.103 0.000 1.304 129 G CA -0.031 45.038 45.100 -0.050 0.000 0.941 129 G HN 1.686 nan 8.290 nan 0.000 0.475 130 A N 0.174 122.901 122.820 -0.155 0.000 2.402 130 A HA 0.759 5.086 4.320 0.011 0.000 0.291 130 A C -0.500 176.896 177.584 -0.313 0.000 1.051 130 A CA -0.482 51.366 52.037 -0.314 0.000 0.716 130 A CB 1.609 20.264 19.000 -0.575 0.000 1.223 130 A HN 0.827 nan 8.150 nan 0.000 0.425 131 S N 1.072 116.591 115.700 -0.301 0.000 2.498 131 S HA 0.543 5.020 4.470 0.011 0.000 0.317 131 S C -0.332 174.103 174.600 -0.274 0.000 1.090 131 S CA -0.464 57.581 58.200 -0.259 0.000 1.089 131 S CB 1.370 64.462 63.200 -0.181 0.000 0.997 131 S HN 0.661 nan 8.310 nan 0.000 0.470 132 V N 4.241 123.984 119.914 -0.284 0.000 2.383 132 V HA 0.426 4.553 4.120 0.011 0.000 0.275 132 V C -0.170 175.896 176.094 -0.045 0.000 1.036 132 V CA -0.613 61.590 62.300 -0.161 0.000 0.889 132 V CB 1.238 32.992 31.823 -0.114 0.000 0.985 132 V HN 0.643 nan 8.190 nan 0.000 0.459 133 V N 4.264 124.206 119.914 0.047 0.000 2.417 133 V HA 0.409 4.536 4.120 0.011 0.000 0.291 133 V C -0.123 176.020 176.094 0.082 0.000 1.024 133 V CA -0.431 61.878 62.300 0.015 0.000 0.861 133 V CB 1.709 33.408 31.823 -0.208 0.000 0.985 133 V HN 0.990 nan 8.190 nan 0.000 0.436 134 c N 6.322 124.996 118.600 0.124 0.000 2.379 134 c HA 0.761 5.337 4.570 0.011 0.000 0.323 134 c C -0.838 173.268 174.090 0.027 0.000 1.262 134 c CA -0.589 55.746 56.329 0.011 0.000 1.581 134 c CB 0.363 42.843 42.510 -0.051 0.000 2.221 134 c HN 0.683 nan 8.230 nan 0.000 0.497 135 F N 6.117 126.169 119.950 0.171 0.000 2.444 135 F HA 0.591 5.124 4.527 0.011 0.000 0.342 135 F C -0.052 175.814 175.800 0.110 0.000 1.121 135 F CA -1.201 56.892 58.000 0.155 0.000 0.997 135 F CB 1.265 40.395 39.000 0.217 0.000 1.130 135 F HN 0.173 nan 8.300 nan 0.000 0.454 136 L N 4.683 126.111 121.223 0.342 0.000 2.294 136 L HA 0.431 4.778 4.340 0.011 0.000 0.283 136 L C -0.696 176.431 176.870 0.427 0.000 1.015 136 L CA -0.354 54.658 54.840 0.287 0.000 0.831 136 L CB 0.940 43.105 42.059 0.176 0.000 1.217 136 L HN 0.511 nan 8.230 nan 0.000 0.420 137 N N 2.722 121.620 118.700 0.330 0.000 2.284 137 N HA 0.315 5.061 4.740 0.011 0.000 0.300 137 N C -0.281 175.329 175.510 0.167 0.000 1.047 137 N CA -0.636 52.534 53.050 0.199 0.000 0.821 137 N CB 1.433 39.988 38.487 0.114 0.000 1.337 137 N HN 0.388 nan 8.380 nan 0.000 0.482 138 N N -0.056 118.648 118.700 0.006 0.000 2.727 138 N HA -0.208 4.539 4.740 0.011 0.000 0.251 138 N C -1.254 174.294 175.510 0.063 0.000 1.040 138 N CA 0.670 53.705 53.050 -0.025 0.000 0.712 138 N CB -1.707 36.785 38.487 0.009 0.000 0.912 138 N HN 0.485 nan 8.380 nan 0.000 0.545 139 F N -2.054 117.942 119.950 0.077 0.000 2.523 139 F HA 0.824 5.357 4.527 0.011 0.000 0.329 139 F C -0.186 175.761 175.800 0.244 0.000 1.061 139 F CA -1.474 56.538 58.000 0.020 0.000 0.967 139 F CB 1.248 40.074 39.000 -0.290 0.000 1.218 139 F HN 0.034 nan 8.300 nan 0.000 0.480 140 Y N 2.739 123.259 120.300 0.366 0.000 2.441 140 Y HA 0.502 5.058 4.550 0.011 0.000 0.334 140 Y C -2.854 173.338 175.900 0.487 0.000 1.061 140 Y CA -2.287 56.053 58.100 0.400 0.000 1.032 140 Y CB 2.464 41.079 38.460 0.257 0.000 1.266 140 Y HN 0.508 nan 8.280 nan 0.000 0.441 141 P HA 0.158 nan 4.420 nan 0.000 0.289 141 P C -0.415 176.830 177.300 -0.092 0.000 1.299 141 P CA -0.185 62.487 63.100 -0.715 0.000 0.766 141 P CB 0.982 32.316 31.700 -0.610 0.000 1.226 142 K N -1.135 118.982 120.400 -0.471 0.000 2.365 142 K HA 0.017 4.344 4.320 0.011 0.000 0.199 142 K C -0.075 176.551 176.600 0.043 0.000 1.045 142 K CA 0.823 56.866 56.287 -0.408 0.000 0.962 142 K CB -0.470 31.348 32.500 -1.138 0.000 0.759 142 K HN 0.230 nan 8.250 nan 0.000 0.469 143 D N 1.847 122.224 120.400 -0.040 0.000 2.338 143 D HA 0.173 4.819 4.640 0.011 0.000 0.255 143 D C -0.476 175.840 176.300 0.027 0.000 1.237 143 D CA 0.386 54.358 54.000 -0.046 0.000 0.883 143 D CB 0.995 41.722 40.800 -0.122 0.000 1.087 143 D HN 0.243 nan 8.370 nan 0.000 0.485 144 I N 1.915 122.502 120.570 0.027 0.000 2.841 144 I HA 0.189 4.365 4.170 0.011 0.000 0.298 144 I C -1.499 174.634 176.117 0.027 0.000 1.304 144 I CA -0.810 60.476 61.300 -0.023 0.000 1.019 144 I CB 2.669 40.452 38.000 -0.363 0.000 1.282 144 I HN 0.105 nan 8.210 nan 0.000 0.432 145 N N 4.989 123.684 118.700 -0.007 0.000 2.321 145 N HA 0.600 5.346 4.740 0.011 0.000 0.299 145 N C -2.017 173.485 175.510 -0.013 0.000 1.048 145 N CA -0.369 52.693 53.050 0.020 0.000 0.836 145 N CB 2.257 40.744 38.487 0.000 0.000 1.269 145 N HN 0.360 nan 8.380 nan 0.000 0.486 146 V N 3.014 122.937 119.914 0.014 0.000 2.628 146 V HA 0.579 4.705 4.120 0.011 0.000 0.306 146 V C -0.930 175.126 176.094 -0.063 0.000 1.045 146 V CA -0.688 61.573 62.300 -0.066 0.000 0.905 146 V CB 1.503 33.286 31.823 -0.066 0.000 0.997 146 V HN 0.769 nan 8.190 nan 0.000 0.436 147 K N 5.022 125.319 120.400 -0.171 0.000 2.443 147 K HA 0.451 4.778 4.320 0.011 0.000 0.252 147 K C -1.999 174.466 176.600 -0.226 0.000 0.933 147 K CA -0.606 55.623 56.287 -0.097 0.000 0.792 147 K CB 1.592 34.062 32.500 -0.051 0.000 1.185 147 K HN 0.688 nan 8.250 nan 0.000 0.425 148 W N 3.642 124.952 121.300 0.016 0.000 2.429 148 W HA 0.407 5.073 4.660 0.011 0.000 0.314 148 W C -0.254 176.262 176.519 -0.004 0.000 1.062 148 W CA -0.581 56.776 57.345 0.019 0.000 1.211 148 W CB 1.478 30.958 29.460 0.033 0.000 1.305 148 W HN 0.241 nan 8.180 nan 0.000 0.476 149 K N 4.220 124.749 120.400 0.215 0.000 2.270 149 K HA 0.589 4.916 4.320 0.011 0.000 0.255 149 K C -0.745 175.879 176.600 0.040 0.000 0.936 149 K CA -0.788 55.554 56.287 0.091 0.000 0.809 149 K CB 1.992 34.501 32.500 0.016 0.000 1.131 149 K HN 0.342 nan 8.250 nan 0.000 0.427 150 I N 2.498 123.016 120.570 -0.087 0.000 2.339 150 I HA 0.119 4.296 4.170 0.011 0.000 0.290 150 I C -0.427 175.541 176.117 -0.248 0.000 0.994 150 I CA -0.608 60.500 61.300 -0.320 0.000 1.191 150 I CB 1.367 39.027 38.000 -0.566 0.000 1.343 150 I HN 0.648 nan 8.210 nan 0.000 0.458 151 D N 5.791 126.036 120.400 -0.259 0.000 2.704 151 D HA -0.202 4.444 4.640 0.011 0.000 0.232 151 D C 1.208 177.457 176.300 -0.086 0.000 1.183 151 D CA 1.528 55.442 54.000 -0.143 0.000 0.647 151 D CB -0.691 40.063 40.800 -0.077 0.000 1.013 151 D HN 1.179 nan 8.370 nan 0.000 0.415 152 G N -1.079 107.674 108.800 -0.078 0.000 2.267 152 G HA2 -0.331 3.635 3.960 0.011 0.000 0.257 152 G HA3 -0.331 3.635 3.960 0.011 0.000 0.257 152 G C 0.394 175.273 174.900 -0.035 0.000 0.998 152 G CA 0.592 45.664 45.100 -0.048 0.000 0.620 152 G HN 0.599 nan 8.290 nan 0.000 0.529 153 S N 0.602 116.278 115.700 -0.040 0.000 2.451 153 S HA 0.521 4.997 4.470 0.011 0.000 0.301 153 S C 0.008 174.600 174.600 -0.014 0.000 1.116 153 S CA -0.466 57.720 58.200 -0.023 0.000 1.093 153 S CB 2.119 65.307 63.200 -0.021 0.000 1.017 153 S HN 0.531 nan 8.310 nan 0.000 0.482 154 E N 1.689 121.893 120.200 0.007 0.000 2.502 154 E HA 0.015 4.371 4.350 0.011 0.000 0.261 154 E C -0.061 176.563 176.600 0.040 0.000 0.974 154 E CA 0.109 56.530 56.400 0.035 0.000 0.936 154 E CB 0.462 30.183 29.700 0.034 0.000 0.926 154 E HN 0.350 nan 8.360 nan 0.000 0.459 155 R N 2.753 123.303 120.500 0.084 0.000 2.670 155 R HA 0.200 4.547 4.340 0.011 0.000 0.289 155 R C -0.166 176.197 176.300 0.105 0.000 0.965 155 R CA -0.088 56.054 56.100 0.070 0.000 0.899 155 R CB 1.251 31.585 30.300 0.056 0.000 1.173 155 R HN 0.683 nan 8.270 nan 0.000 0.456 156 Q N 1.186 121.022 119.800 0.060 0.000 2.360 156 Q HA 0.243 4.590 4.340 0.011 0.000 0.261 156 Q C 0.020 176.040 176.000 0.033 0.000 0.802 156 Q CA 0.443 56.287 55.803 0.068 0.000 0.983 156 Q CB 0.548 29.323 28.738 0.062 0.000 1.211 156 Q HN 0.779 nan 8.270 nan 0.000 0.523 157 N N 0.230 118.936 118.700 0.009 0.000 2.492 157 N HA 0.365 5.111 4.740 0.011 0.000 0.260 157 N C 0.945 176.428 175.510 -0.045 0.000 1.215 157 N CA 0.508 53.553 53.050 -0.008 0.000 0.923 157 N CB -0.102 38.383 38.487 -0.003 0.000 1.092 157 N HN 0.431 nan 8.380 nan 0.000 0.448 158 G N -1.034 107.739 108.800 -0.046 0.000 2.155 158 G HA2 -0.144 3.822 3.960 0.011 0.000 0.257 158 G HA3 -0.144 3.822 3.960 0.011 0.000 0.257 158 G C 0.070 174.890 174.900 -0.134 0.000 0.983 158 G CA 0.561 45.612 45.100 -0.082 0.000 0.676 158 G HN 1.421 nan 8.290 nan 0.000 0.528 159 V N 1.479 121.330 119.914 -0.105 0.000 2.333 159 V HA 0.591 4.717 4.120 0.011 0.000 0.274 159 V C 0.565 176.647 176.094 -0.021 0.000 1.028 159 V CA -0.480 61.753 62.300 -0.113 0.000 0.851 159 V CB 1.437 33.237 31.823 -0.038 0.000 1.000 159 V HN 0.302 nan 8.190 nan 0.000 0.456 160 L N 5.567 126.767 121.223 -0.037 0.000 2.296 160 L HA 0.532 4.878 4.340 0.011 0.000 0.286 160 L C 0.040 176.877 176.870 -0.056 0.000 1.023 160 L CA -0.189 54.638 54.840 -0.021 0.000 0.812 160 L CB 1.438 43.480 42.059 -0.027 0.000 1.223 160 L HN 0.623 nan 8.230 nan 0.000 0.421 161 N N 1.297 119.915 118.700 -0.136 0.000 2.405 161 N HA 0.532 5.278 4.740 0.011 0.000 0.299 161 N C -1.096 173.992 175.510 -0.703 0.000 1.075 161 N CA -0.468 52.305 53.050 -0.463 0.000 0.884 161 N CB 2.048 40.145 38.487 -0.650 0.000 1.194 161 N HN 0.382 nan 8.380 nan 0.000 0.491 162 S N 1.119 116.369 115.700 -0.750 0.000 2.536 162 S HA 0.531 5.007 4.470 0.011 0.000 0.287 162 S C -1.778 172.527 174.600 -0.491 0.000 1.101 162 S CA -0.681 57.245 58.200 -0.456 0.000 0.950 162 S CB 0.767 63.898 63.200 -0.114 0.000 1.056 162 S HN 0.476 nan 8.310 nan 0.000 0.481 163 W N 3.112 124.491 121.300 0.132 0.000 2.656 163 W HA 0.323 4.990 4.660 0.012 0.000 0.327 163 W C 0.205 176.797 176.519 0.121 0.000 1.041 163 W CA -0.845 56.592 57.345 0.153 0.000 1.229 163 W CB 1.473 31.029 29.460 0.161 0.000 1.397 163 W HN 0.736 nan 8.180 nan 0.000 0.479 164 T N -0.914 113.817 114.554 0.295 0.000 2.904 164 T HA 0.127 4.484 4.350 0.011 0.000 0.290 164 T C 0.212 175.044 174.700 0.220 0.000 1.018 164 T CA -0.576 61.632 62.100 0.179 0.000 1.075 164 T CB 1.459 70.363 68.868 0.060 0.000 0.986 164 T HN 0.153 nan 8.240 nan 0.000 0.523 165 D N 0.972 121.456 120.400 0.140 0.000 2.346 165 D HA 0.031 4.677 4.640 0.011 0.000 0.236 165 D C 0.524 176.799 176.300 -0.042 0.000 1.259 165 D CA 0.022 54.089 54.000 0.111 0.000 0.898 165 D CB 0.324 41.160 40.800 0.059 0.000 1.178 165 D HN 0.700 nan 8.370 nan 0.000 0.457 166 Q N 0.446 120.136 119.800 -0.184 0.000 2.361 166 Q HA -0.017 4.330 4.340 0.011 0.000 0.276 166 Q C -0.755 175.062 176.000 -0.306 0.000 1.022 166 Q CA -0.055 55.389 55.803 -0.597 0.000 0.898 166 Q CB 0.564 28.985 28.738 -0.529 0.000 1.246 166 Q HN 0.279 nan 8.270 nan 0.000 0.410 167 D N 0.723 120.924 120.400 -0.331 0.000 2.317 167 D HA 0.028 4.675 4.640 0.011 0.000 0.252 167 D C 0.477 176.700 176.300 -0.128 0.000 1.174 167 D CA -0.005 53.883 54.000 -0.187 0.000 0.866 167 D CB 0.864 41.557 40.800 -0.178 0.000 1.127 167 D HN 0.514 nan 8.370 nan 0.000 0.467 168 S N 2.720 118.373 115.700 -0.078 0.000 2.660 168 S HA -0.016 4.461 4.470 0.011 0.000 0.223 168 S C 1.141 175.719 174.600 -0.037 0.000 0.963 168 S CA 0.280 58.456 58.200 -0.041 0.000 0.932 168 S CB -0.005 63.185 63.200 -0.016 0.000 0.775 168 S HN 0.459 nan 8.310 nan 0.000 0.531 169 K N 1.056 121.423 120.400 -0.054 0.000 2.313 169 K HA 0.092 4.418 4.320 0.011 0.000 0.197 169 K C 0.555 177.126 176.600 -0.049 0.000 1.061 169 K CA 0.986 57.246 56.287 -0.044 0.000 0.980 169 K CB 0.283 32.756 32.500 -0.045 0.000 0.888 169 K HN 0.535 nan 8.250 nan 0.000 0.502 170 D N -2.000 118.359 120.400 -0.069 0.000 2.583 170 D HA 0.064 4.711 4.640 0.011 0.000 0.282 170 D C -0.314 175.926 176.300 -0.101 0.000 1.485 170 D CA -0.088 53.869 54.000 -0.071 0.000 0.834 170 D CB 0.253 41.019 40.800 -0.057 0.000 1.258 170 D HN -0.121 nan 8.370 nan 0.000 0.470 171 S N -0.642 114.982 115.700 -0.127 0.000 3.380 171 S HA -0.187 4.289 4.470 0.011 0.000 0.300 171 S C 0.722 175.207 174.600 -0.191 0.000 1.255 171 S CA 1.319 59.418 58.200 -0.168 0.000 0.963 171 S CB -2.456 60.646 63.200 -0.164 0.000 1.106 171 S HN 0.898 nan 8.310 nan 0.000 0.629 172 T N -1.277 113.169 114.554 -0.180 0.000 2.849 172 T HA 0.731 5.087 4.350 0.011 0.000 0.276 172 T C -0.188 174.274 174.700 -0.396 0.000 0.971 172 T CA -0.534 61.501 62.100 -0.109 0.000 0.949 172 T CB 0.781 69.604 68.868 -0.076 0.000 1.093 172 T HN 0.169 nan 8.240 nan 0.000 0.545 173 Y N -1.042 119.052 120.300 -0.344 0.000 2.598 173 Y HA 0.687 5.243 4.550 0.011 0.000 0.340 173 Y C 0.419 175.776 175.900 -0.905 0.000 1.038 173 Y CA -0.966 56.816 58.100 -0.530 0.000 1.100 173 Y CB 2.499 40.668 38.460 -0.485 0.000 1.281 173 Y HN 0.764 nan 8.280 nan 0.000 0.488 174 S N 2.083 117.600 115.700 -0.306 0.000 2.569 174 S HA 0.716 5.193 4.470 0.011 0.000 0.280 174 S C -1.357 173.383 174.600 0.233 0.000 1.111 174 S CA -0.898 57.244 58.200 -0.097 0.000 0.887 174 S CB 1.958 65.129 63.200 -0.049 0.000 1.095 174 S HN 0.649 nan 8.310 nan 0.000 0.476 175 M N 2.352 122.191 119.600 0.399 0.000 2.501 175 M HA 0.616 5.102 4.480 0.011 0.000 0.293 175 M C -1.359 175.046 176.300 0.175 0.000 1.192 175 M CA -0.430 54.999 55.300 0.215 0.000 0.886 175 M CB 2.003 34.735 32.600 0.221 0.000 1.710 175 M HN 0.728 nan 8.290 nan 0.000 0.457 176 S N 2.088 117.828 115.700 0.067 0.000 2.503 176 S HA 0.741 5.218 4.470 0.011 0.000 0.301 176 S C -0.984 173.635 174.600 0.032 0.000 1.087 176 S CA -0.611 57.716 58.200 0.212 0.000 1.042 176 S CB 1.929 65.344 63.200 0.359 0.000 1.043 176 S HN 0.703 nan 8.310 nan 0.000 0.489 177 S N 1.448 117.229 115.700 0.134 0.000 2.647 177 S HA 0.657 5.133 4.470 0.011 0.000 0.300 177 S C -1.157 173.623 174.600 0.299 0.000 1.129 177 S CA -0.451 57.871 58.200 0.204 0.000 1.029 177 S CB 1.130 64.525 63.200 0.325 0.000 1.007 177 S HN 0.817 nan 8.310 nan 0.000 0.484 178 T N 5.186 119.807 114.554 0.110 0.000 2.833 178 T HA 0.376 4.733 4.350 0.011 0.000 0.297 178 T C -0.835 173.721 174.700 -0.239 0.000 1.015 178 T CA -0.383 61.692 62.100 -0.041 0.000 0.963 178 T CB 0.811 69.648 68.868 -0.052 0.000 0.955 178 T HN 0.516 nan 8.240 nan 0.000 0.449 179 L N 4.527 125.420 121.223 -0.550 0.000 2.260 179 L HA 0.568 4.915 4.340 0.011 0.000 0.289 179 L C -0.252 176.384 176.870 -0.390 0.000 1.057 179 L CA 0.318 54.766 54.840 -0.654 0.000 0.811 179 L CB 0.578 41.912 42.059 -1.209 0.000 1.184 179 L HN 0.518 nan 8.230 nan 0.000 0.429 180 T N 6.799 121.200 114.554 -0.255 0.000 2.779 180 T HA 0.698 5.054 4.350 0.011 0.000 0.280 180 T C -0.314 174.310 174.700 -0.126 0.000 0.987 180 T CA -0.328 61.664 62.100 -0.179 0.000 0.966 180 T CB 0.870 69.661 68.868 -0.128 0.000 0.933 180 T HN 0.486 nan 8.240 nan 0.000 0.442 181 L N 1.755 122.915 121.223 -0.105 0.000 2.309 181 L HA 0.661 5.008 4.340 0.011 0.000 0.261 181 L C 0.842 177.705 176.870 -0.013 0.000 1.021 181 L CA -1.393 53.431 54.840 -0.026 0.000 0.823 181 L CB 1.679 43.769 42.059 0.052 0.000 1.366 181 L HN 0.606 nan 8.230 nan 0.000 0.423 182 T N -3.099 111.473 114.554 0.029 0.000 2.813 182 T HA 0.106 4.463 4.350 0.011 0.000 0.297 182 T C 0.848 175.598 174.700 0.084 0.000 1.036 182 T CA -0.521 61.601 62.100 0.037 0.000 1.044 182 T CB 1.168 70.061 68.868 0.041 0.000 0.993 182 T HN 0.699 nan 8.240 nan 0.000 0.535 183 K N 0.308 120.754 120.400 0.077 0.000 2.063 183 K HA -0.184 4.143 4.320 0.011 0.000 0.208 183 K C 1.524 178.225 176.600 0.168 0.000 1.048 183 K CA 1.785 58.155 56.287 0.139 0.000 0.928 183 K CB -0.275 32.282 32.500 0.095 0.000 0.713 183 K HN 0.597 nan 8.250 nan 0.000 0.442 184 D N 0.548 121.012 120.400 0.106 0.000 2.104 184 D HA -0.203 4.444 4.640 0.011 0.000 0.194 184 D C 1.831 178.193 176.300 0.104 0.000 0.994 184 D CA 1.386 55.436 54.000 0.083 0.000 0.830 184 D CB -0.210 40.622 40.800 0.053 0.000 0.959 184 D HN 0.350 nan 8.370 nan 0.000 0.452 185 E N -0.378 119.904 120.200 0.136 0.000 2.150 185 E HA -0.202 4.155 4.350 0.011 0.000 0.193 185 E C 2.022 178.812 176.600 0.316 0.000 0.985 185 E CA 0.752 57.264 56.400 0.187 0.000 0.814 185 E CB -0.379 29.417 29.700 0.160 0.000 0.752 185 E HN 0.391 nan 8.360 nan 0.000 0.466 186 Y N 1.112 121.514 120.300 0.171 0.000 2.263 186 Y HA -0.025 4.532 4.550 0.011 0.000 0.292 186 Y C 1.780 177.825 175.900 0.243 0.000 1.130 186 Y CA 1.627 59.863 58.100 0.228 0.000 1.179 186 Y CB 0.039 38.544 38.460 0.075 0.000 0.998 186 Y HN 0.014 nan 8.280 nan 0.000 0.532 187 E N 0.961 121.179 120.200 0.029 0.000 2.153 187 E HA -0.188 4.169 4.350 0.011 0.000 0.194 187 E C 1.417 177.952 176.600 -0.109 0.000 0.988 187 E CA 1.410 57.759 56.400 -0.085 0.000 0.811 187 E CB -0.303 29.402 29.700 0.009 0.000 0.746 187 E HN 0.685 nan 8.360 nan 0.000 0.466 188 R N 0.538 120.982 120.500 -0.093 0.000 2.568 188 R HA 0.195 4.542 4.340 0.011 0.000 0.288 188 R C 0.237 176.259 176.300 -0.463 0.000 1.077 188 R CA 0.012 55.978 56.100 -0.223 0.000 1.102 188 R CB 0.047 30.214 30.300 -0.221 0.000 1.278 188 R HN 0.049 nan 8.270 nan 0.000 0.560 189 H N -0.416 118.583 119.070 -0.118 0.000 2.928 189 H HA 0.327 4.890 4.556 0.011 0.000 0.371 189 H C -0.080 175.106 175.328 -0.236 0.000 1.186 189 H CA -0.946 54.977 56.048 -0.207 0.000 1.134 189 H CB 2.011 31.579 29.762 -0.324 0.000 1.824 189 H HN -0.011 nan 8.280 nan 0.000 0.554 190 N N 0.236 118.847 118.700 -0.149 0.000 2.517 190 N HA -0.051 4.696 4.740 0.011 0.000 0.202 190 N C 0.469 175.850 175.510 -0.216 0.000 1.042 190 N CA 0.498 53.462 53.050 -0.144 0.000 0.952 190 N CB 0.310 38.733 38.487 -0.106 0.000 1.211 190 N HN 0.490 nan 8.380 nan 0.000 0.458 191 S N 0.225 115.741 115.700 -0.307 0.000 2.454 191 S HA 0.540 5.017 4.470 0.011 0.000 0.306 191 S C -1.300 173.004 174.600 -0.493 0.000 1.100 191 S CA -0.639 57.366 58.200 -0.325 0.000 1.087 191 S CB 0.818 63.909 63.200 -0.182 0.000 1.019 191 S HN 0.126 nan 8.310 nan 0.000 0.480 192 Y N 1.338 121.405 120.300 -0.390 0.000 2.341 192 Y HA 0.618 5.175 4.550 0.011 0.000 0.338 192 Y C 0.645 176.543 175.900 -0.003 0.000 0.965 192 Y CA -0.589 57.423 58.100 -0.147 0.000 1.108 192 Y CB 2.346 40.735 38.460 -0.118 0.000 1.180 192 Y HN 0.777 nan 8.280 nan 0.000 0.458 193 T N 3.076 117.754 114.554 0.207 0.000 2.881 193 T HA 0.420 4.777 4.350 0.011 0.000 0.290 193 T C -1.418 173.222 174.700 -0.101 0.000 1.000 193 T CA -0.489 61.647 62.100 0.059 0.000 0.978 193 T CB 0.405 69.266 68.868 -0.013 0.000 0.997 193 T HN 0.841 nan 8.240 nan 0.000 0.443 194 c N 5.650 124.057 118.600 -0.322 0.000 2.298 194 c HA 0.711 5.287 4.570 0.011 0.000 0.323 194 c C -0.315 173.534 174.090 -0.402 0.000 1.284 194 c CA -0.386 55.509 56.329 -0.724 0.000 1.577 194 c CB -0.433 41.513 42.510 -0.940 0.000 2.249 194 c HN 0.951 nan 8.230 nan 0.000 0.497 195 E N 3.885 123.865 120.200 -0.367 0.000 2.176 195 E HA 0.603 4.960 4.350 0.011 0.000 0.267 195 E C -0.759 175.730 176.600 -0.185 0.000 0.893 195 E CA -0.353 55.922 56.400 -0.209 0.000 0.761 195 E CB 1.980 31.596 29.700 -0.139 0.000 1.133 195 E HN 0.833 nan 8.360 nan 0.000 0.409 196 A N 2.707 125.444 122.820 -0.138 0.000 2.291 196 A HA 0.455 4.782 4.320 0.011 0.000 0.311 196 A C -0.389 177.151 177.584 -0.074 0.000 1.224 196 A CA -0.615 51.351 52.037 -0.118 0.000 0.821 196 A CB 0.848 19.770 19.000 -0.131 0.000 1.172 196 A HN 0.470 nan 8.150 nan 0.000 0.494 197 T N 3.498 118.017 114.554 -0.058 0.000 2.749 197 T HA 0.479 4.836 4.350 0.011 0.000 0.287 197 T C -0.519 174.182 174.700 0.002 0.000 0.970 197 T CA 0.012 62.095 62.100 -0.029 0.000 0.980 197 T CB 0.148 68.996 68.868 -0.034 0.000 0.924 197 T HN 0.702 nan 8.240 nan 0.000 0.456 198 H N 1.931 120.938 119.070 -0.104 0.000 2.930 198 H HA 0.287 4.849 4.556 0.011 0.000 0.371 198 H C 0.907 176.198 175.328 -0.061 0.000 1.169 198 H CA -0.712 55.268 56.048 -0.114 0.000 1.157 198 H CB 1.875 31.543 29.762 -0.157 0.000 1.789 198 H HN 0.610 nan 8.280 nan 0.000 0.547 199 K N 1.241 121.250 120.400 -0.652 0.000 2.163 199 K HA -0.206 4.121 4.320 0.011 0.000 0.210 199 K C 1.321 177.829 176.600 -0.153 0.000 1.048 199 K CA 2.620 58.672 56.287 -0.393 0.000 0.928 199 K CB -0.132 32.080 32.500 -0.480 0.000 0.716 199 K HN 0.674 nan 8.250 nan 0.000 0.459 200 T N -2.226 112.325 114.554 -0.005 0.000 2.977 200 T HA -0.029 4.328 4.350 0.011 0.000 0.271 200 T C 0.937 175.683 174.700 0.077 0.000 1.105 200 T CA 0.708 62.887 62.100 0.131 0.000 1.116 200 T CB 0.029 69.069 68.868 0.286 0.000 0.878 200 T HN 0.139 nan 8.240 nan 0.000 0.509 201 S N -1.194 114.535 115.700 0.049 0.000 2.556 201 S HA 0.450 4.927 4.470 0.011 0.000 0.271 201 S C 0.853 175.455 174.600 0.003 0.000 1.135 201 S CA -0.456 57.760 58.200 0.027 0.000 0.858 201 S CB 1.626 64.847 63.200 0.035 0.000 1.114 201 S HN 0.176 nan 8.310 nan 0.000 0.468 202 T N 2.136 116.689 114.554 -0.001 0.000 2.674 202 T HA 0.020 4.377 4.350 0.011 0.000 0.265 202 T C 0.765 175.460 174.700 -0.010 0.000 1.039 202 T CA 1.154 63.249 62.100 -0.008 0.000 1.150 202 T CB -0.309 68.555 68.868 -0.006 0.000 0.864 202 T HN 0.552 nan 8.240 nan 0.000 0.427 203 S N 2.932 118.629 115.700 -0.006 0.000 2.545 203 S HA 0.338 4.815 4.470 0.011 0.000 0.275 203 S C -2.241 172.352 174.600 -0.011 0.000 1.299 203 S CA -1.224 56.971 58.200 -0.009 0.000 1.048 203 S CB 0.862 64.058 63.200 -0.007 0.000 0.938 203 S HN 0.285 nan 8.310 nan 0.000 0.496 204 P HA 0.218 nan 4.420 nan 0.000 0.272 204 P C -0.680 176.602 177.300 -0.031 0.000 1.223 204 P CA -0.285 62.798 63.100 -0.029 0.000 0.784 204 P CB 0.371 32.046 31.700 -0.042 0.000 0.923 205 I N 1.380 121.928 120.570 -0.037 0.000 2.395 205 I HA 0.289 4.466 4.170 0.011 0.000 0.289 205 I C 0.581 176.660 176.117 -0.064 0.000 1.023 205 I CA -0.612 60.664 61.300 -0.040 0.000 1.350 205 I CB 1.372 39.353 38.000 -0.032 0.000 1.409 205 I HN 0.066 nan 8.210 nan 0.000 0.507 206 V N 7.315 127.194 119.914 -0.058 0.000 2.638 206 V HA 0.556 4.682 4.120 0.011 0.000 0.306 206 V C -0.976 175.079 176.094 -0.065 0.000 1.052 206 V CA -0.428 61.828 62.300 -0.073 0.000 0.885 206 V CB 1.814 33.603 31.823 -0.058 0.000 0.999 206 V HN 0.643 nan 8.190 nan 0.000 0.424 207 K N 4.501 124.851 120.400 -0.084 0.000 2.482 207 K HA 0.677 5.004 4.320 0.011 0.000 0.251 207 K C -1.052 175.537 176.600 -0.019 0.000 0.936 207 K CA -0.380 55.872 56.287 -0.058 0.000 0.791 207 K CB 2.138 34.585 32.500 -0.088 0.000 1.213 207 K HN 0.904 nan 8.250 nan 0.000 0.428 208 S N 1.256 116.979 115.700 0.039 0.000 2.588 208 S HA 0.824 5.300 4.470 0.011 0.000 0.275 208 S C -0.742 173.981 174.600 0.205 0.000 1.130 208 S CA -0.984 57.279 58.200 0.105 0.000 0.855 208 S CB 1.327 64.541 63.200 0.025 0.000 1.116 208 S HN 0.508 nan 8.310 nan 0.000 0.472 209 F N -0.554 119.454 119.950 0.097 0.000 2.588 209 F HA 0.732 5.266 4.527 0.011 0.000 0.310 209 F C -1.073 174.819 175.800 0.153 0.000 1.082 209 F CA -1.060 57.000 58.000 0.100 0.000 0.929 209 F CB 1.238 40.293 39.000 0.093 0.000 1.254 209 F HN 0.456 nan 8.300 nan 0.000 0.455 210 N N 2.703 121.453 118.700 0.083 0.000 2.479 210 N HA 0.248 4.994 4.740 0.011 0.000 0.285 210 N C 0.676 176.283 175.510 0.161 0.000 1.075 210 N CA -0.569 52.479 53.050 -0.003 0.000 0.967 210 N CB 2.056 40.561 38.487 0.030 0.000 1.137 210 N HN 0.858 nan 8.380 nan 0.000 0.472 211 R N 2.035 122.584 120.500 0.082 0.000 2.096 211 R HA -0.135 4.212 4.340 0.011 0.000 0.235 211 R C 1.030 177.422 176.300 0.154 0.000 1.127 211 R CA 1.270 57.491 56.100 0.201 0.000 0.968 211 R CB -0.264 30.031 30.300 -0.008 0.000 0.861 211 R HN 0.747 nan 8.270 nan 0.000 0.440 212 N N 0.000 118.748 118.700 0.081 0.000 1.763 212 N HA 0.000 4.747 4.740 0.011 0.000 0.220 212 N CA 0.000 53.089 53.050 0.066 0.000 0.885 212 N CB 0.000 38.505 38.487 0.029 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667