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 2h8p_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 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.053 0.000 0.688 2 I N 1.050 121.604 120.570 -0.026 0.000 2.587 2 I HA -0.009 4.161 4.170 0.000 0.000 0.284 2 I C 0.258 176.357 176.117 -0.031 0.000 1.134 2 I CA -0.120 61.165 61.300 -0.025 0.000 1.410 2 I CB 0.158 38.135 38.000 -0.039 0.000 1.392 2 I HN 0.178 nan 8.210 nan 0.000 0.545 3 L N 8.708 129.925 121.223 -0.011 0.000 2.275 3 L HA 0.443 4.783 4.340 0.000 0.000 0.288 3 L C -0.885 175.985 176.870 -0.000 0.000 1.046 3 L CA -0.211 54.627 54.840 -0.003 0.000 0.805 3 L CB 0.934 43.000 42.059 0.011 0.000 1.193 3 L HN 0.347 nan 8.230 nan 0.000 0.426 4 L N 4.980 126.200 121.223 -0.005 0.000 2.287 4 L HA 0.546 4.887 4.340 0.000 0.000 0.287 4 L C -0.088 176.799 176.870 0.028 0.000 1.022 4 L CA 0.083 54.918 54.840 -0.008 0.000 0.814 4 L CB 1.427 43.450 42.059 -0.059 0.000 1.217 4 L HN 0.665 nan 8.230 nan 0.000 0.420 5 T N 3.787 118.370 114.554 0.048 0.000 2.772 5 T HA 0.461 4.811 4.350 0.000 0.000 0.288 5 T C -0.179 174.574 174.700 0.089 0.000 0.994 5 T CA -0.534 61.605 62.100 0.064 0.000 0.951 5 T CB 0.930 69.835 68.868 0.061 0.000 0.933 5 T HN 0.398 nan 8.240 nan 0.000 0.447 6 Q N 2.002 121.860 119.800 0.097 0.000 2.325 6 Q HA 0.630 4.970 4.340 0.000 0.000 0.262 6 Q C -0.604 175.470 176.000 0.124 0.000 0.968 6 Q CA -0.560 55.325 55.803 0.137 0.000 0.877 6 Q CB 1.764 30.585 28.738 0.139 0.000 1.253 6 Q HN 0.589 nan 8.270 nan 0.000 0.448 7 S N 2.916 118.695 115.700 0.133 0.000 2.546 7 S HA 0.612 5.082 4.470 0.000 0.000 0.272 7 S C -2.566 172.089 174.600 0.092 0.000 1.140 7 S CA -1.195 57.063 58.200 0.098 0.000 0.920 7 S CB 1.308 64.552 63.200 0.073 0.000 1.083 7 S HN 0.416 nan 8.310 nan 0.000 0.476 8 P HA 0.348 nan 4.420 nan 0.000 0.274 8 P C 0.406 177.758 177.300 0.087 0.000 1.256 8 P CA -0.415 62.722 63.100 0.062 0.000 0.795 8 P CB 0.747 32.469 31.700 0.036 0.000 1.038 9 A N 1.038 123.902 122.820 0.073 0.000 2.066 9 A HA 0.106 4.426 4.320 0.000 0.000 0.218 9 A C 1.217 178.855 177.584 0.090 0.000 1.157 9 A CA 0.881 52.965 52.037 0.078 0.000 0.670 9 A CB -0.557 18.478 19.000 0.058 0.000 0.804 9 A HN 0.531 nan 8.150 nan 0.000 0.453 10 I N -0.278 120.340 120.570 0.080 0.000 2.533 10 I HA 0.407 4.577 4.170 0.000 0.000 0.290 10 I C -1.535 174.619 176.117 0.062 0.000 1.056 10 I CA -0.752 60.599 61.300 0.086 0.000 1.057 10 I CB 2.202 40.244 38.000 0.070 0.000 1.240 10 I HN -0.004 nan 8.210 nan 0.000 0.423 11 L N 4.947 126.208 121.223 0.062 0.000 2.376 11 L HA 0.518 4.858 4.340 0.000 0.000 0.275 11 L C -0.552 176.319 176.870 0.002 0.000 0.987 11 L CA 0.011 54.843 54.840 -0.013 0.000 0.828 11 L CB 1.885 43.869 42.059 -0.125 0.000 1.249 11 L HN 0.478 nan 8.230 nan 0.000 0.409 12 S N 3.239 118.936 115.700 -0.004 0.000 2.437 12 S HA 0.811 5.281 4.470 0.000 0.000 0.305 12 S C -0.791 173.801 174.600 -0.015 0.000 1.109 12 S CA -0.468 57.744 58.200 0.020 0.000 1.099 12 S CB 1.733 64.962 63.200 0.047 0.000 1.004 12 S HN 0.490 nan 8.310 nan 0.000 0.475 13 V N 2.762 122.667 119.914 -0.015 0.000 3.130 13 V HA 0.688 4.808 4.120 0.000 0.000 0.310 13 V C -0.594 175.485 176.094 -0.025 0.000 1.158 13 V CA -0.513 61.762 62.300 -0.041 0.000 1.029 13 V CB 2.564 34.335 31.823 -0.086 0.000 1.057 13 V HN 0.791 nan 8.190 nan 0.000 0.436 14 S N 4.245 119.924 115.700 -0.036 0.000 2.554 14 S HA 0.574 5.044 4.470 0.000 0.000 0.278 14 S C -2.683 171.887 174.600 -0.049 0.000 1.242 14 S CA -0.876 57.303 58.200 -0.036 0.000 1.051 14 S CB 1.464 64.645 63.200 -0.030 0.000 0.986 14 S HN 0.747 nan 8.310 nan 0.000 0.502 15 P HA 0.040 nan 4.420 nan 0.000 0.264 15 P C 1.023 178.291 177.300 -0.054 0.000 1.173 15 P CA 1.229 64.296 63.100 -0.055 0.000 0.761 15 P CB 0.116 31.781 31.700 -0.058 0.000 0.794 16 G N 0.872 109.636 108.800 -0.059 0.000 2.257 16 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 16 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 16 G C 0.402 175.260 174.900 -0.069 0.000 0.984 16 G CA 0.479 45.542 45.100 -0.062 0.000 0.626 16 G HN 0.653 nan 8.290 nan 0.000 0.540 17 E N 0.166 120.324 120.200 -0.071 0.000 2.391 17 E HA 0.438 4.788 4.350 0.000 0.000 0.255 17 E C 0.627 177.167 176.600 -0.100 0.000 1.187 17 E CA -0.767 55.586 56.400 -0.077 0.000 0.941 17 E CB 0.343 30.000 29.700 -0.073 0.000 1.010 17 E HN 0.368 nan 8.360 nan 0.000 0.458 18 R N 1.767 122.204 120.500 -0.104 0.000 2.312 18 R HA 0.380 4.720 4.340 0.000 0.000 0.311 18 R C -1.287 174.918 176.300 -0.158 0.000 1.004 18 R CA -0.478 55.546 56.100 -0.126 0.000 0.902 18 R CB 1.287 31.523 30.300 -0.106 0.000 1.073 18 R HN 0.305 nan 8.270 nan 0.000 0.457 19 V N 2.760 122.549 119.914 -0.208 0.000 2.960 19 V HA 0.604 4.724 4.120 0.000 0.000 0.315 19 V C -1.173 174.707 176.094 -0.356 0.000 1.087 19 V CA -0.396 61.719 62.300 -0.308 0.000 0.982 19 V CB 2.656 34.236 31.823 -0.405 0.000 1.039 19 V HN 0.890 nan 8.190 nan 0.000 0.437 20 S N 4.298 119.736 115.700 -0.437 0.000 2.672 20 S HA 0.674 5.144 4.470 0.000 0.000 0.291 20 S C -1.217 173.135 174.600 -0.413 0.000 1.145 20 S CA -0.269 57.730 58.200 -0.335 0.000 1.013 20 S CB 1.096 64.194 63.200 -0.169 0.000 1.017 20 S HN 0.496 nan 8.310 nan 0.000 0.487 21 F N 1.819 121.657 119.950 -0.188 0.000 2.399 21 F HA 0.645 5.172 4.527 0.000 0.000 0.334 21 F C 0.939 176.773 175.800 0.057 0.000 1.097 21 F CA -0.639 57.310 58.000 -0.085 0.000 1.076 21 F CB 1.433 40.347 39.000 -0.143 0.000 1.162 21 F HN 0.452 nan 8.300 nan 0.000 0.495 22 S N 2.019 117.924 115.700 0.342 0.000 2.501 22 S HA 0.682 5.152 4.470 0.000 0.000 0.301 22 S C -1.207 173.650 174.600 0.428 0.000 1.096 22 S CA -0.527 57.875 58.200 0.338 0.000 1.063 22 S CB 1.380 64.688 63.200 0.179 0.000 1.042 22 S HN 0.893 nan 8.310 nan 0.000 0.494 23 c N 5.797 124.659 118.600 0.437 0.000 2.446 23 c HA 0.666 5.236 4.570 0.000 0.000 0.329 23 c C -0.772 173.487 174.090 0.281 0.000 1.166 23 c CA -0.549 55.953 56.329 0.290 0.000 1.341 23 c CB 0.556 43.132 42.510 0.111 0.000 1.970 23 c HN 1.003 nan 8.230 nan 0.000 0.452 24 R N 3.801 124.410 120.500 0.182 0.000 2.437 24 R HA 0.687 5.027 4.340 0.000 0.000 0.310 24 R C -0.226 176.151 176.300 0.130 0.000 0.955 24 R CA -0.078 56.117 56.100 0.160 0.000 0.851 24 R CB 1.926 32.286 30.300 0.100 0.000 1.161 24 R HN 0.907 nan 8.270 nan 0.000 0.446 25 A N 1.472 124.389 122.820 0.163 0.000 2.304 25 A HA 0.220 4.540 4.320 0.000 0.000 0.301 25 A C 1.117 178.743 177.584 0.071 0.000 1.132 25 A CA -0.363 51.734 52.037 0.099 0.000 0.819 25 A CB 0.830 19.906 19.000 0.127 0.000 1.094 25 A HN 0.853 nan 8.150 nan 0.000 0.492 26 S N 0.591 116.316 115.700 0.043 0.000 2.474 26 S HA -0.006 4.464 4.470 0.000 0.000 0.235 26 S C 0.594 175.216 174.600 0.037 0.000 0.997 26 S CA 1.050 59.272 58.200 0.035 0.000 0.949 26 S CB -0.521 62.694 63.200 0.025 0.000 0.766 26 S HN 0.965 nan 8.310 nan 0.000 0.517 27 Q N -0.479 119.348 119.800 0.044 0.000 2.590 27 Q HA 0.542 4.882 4.340 0.000 0.000 0.295 27 Q C -1.188 174.850 176.000 0.064 0.000 0.973 27 Q CA -0.916 54.914 55.803 0.045 0.000 0.768 27 Q CB 0.981 29.740 28.738 0.036 0.000 1.479 27 Q HN -0.017 nan 8.270 nan 0.000 0.419 28 S N 0.778 116.515 115.700 0.062 0.000 2.498 28 S HA 0.269 4.739 4.470 0.000 0.000 0.281 28 S C 0.505 175.160 174.600 0.091 0.000 1.265 28 S CA -0.441 57.809 58.200 0.082 0.000 1.071 28 S CB -0.413 62.822 63.200 0.060 0.000 0.894 28 S HN 0.537 nan 8.310 nan 0.000 0.491 29 I N 2.910 123.564 120.570 0.140 0.000 3.569 29 I HA 0.507 4.677 4.170 0.000 0.000 0.334 29 I C 1.018 177.207 176.117 0.120 0.000 1.570 29 I CA -0.470 60.883 61.300 0.089 0.000 1.082 29 I CB -0.450 37.548 38.000 -0.004 0.000 1.323 29 I HN 0.812 nan 8.210 nan 0.000 0.489 30 G N 3.088 111.984 108.800 0.161 0.000 2.665 30 G HA2 -0.425 3.535 3.960 0.000 0.000 0.326 30 G HA3 -0.425 3.535 3.960 0.000 0.000 0.326 30 G C 0.683 175.743 174.900 0.268 0.000 1.231 30 G CA 1.372 46.570 45.100 0.164 0.000 0.992 30 G HN 0.748 nan 8.290 nan 0.000 0.549 31 T N -2.567 112.108 114.554 0.201 0.000 3.252 31 T HA 0.423 4.773 4.350 0.000 0.000 0.286 31 T C 0.131 174.849 174.700 0.029 0.000 1.013 31 T CA 0.791 63.030 62.100 0.231 0.000 0.914 31 T CB 0.608 69.620 68.868 0.241 0.000 1.131 31 T HN 0.332 nan 8.240 nan 0.000 0.529 32 D N 1.977 122.319 120.400 -0.097 0.000 2.977 32 D HA 0.281 4.921 4.640 0.000 0.000 0.241 32 D C -0.309 175.497 176.300 -0.823 0.000 1.206 32 D CA -0.042 53.758 54.000 -0.332 0.000 0.902 32 D CB -0.069 40.638 40.800 -0.156 0.000 1.131 32 D HN 0.423 nan 8.370 nan 0.000 0.447 33 I N 0.706 120.685 120.570 -0.985 0.000 2.530 33 I HA 0.212 4.382 4.170 0.000 0.000 0.297 33 I C -0.826 174.591 176.117 -1.168 0.000 1.011 33 I CA -0.662 59.949 61.300 -1.149 0.000 1.107 33 I CB 1.389 38.578 38.000 -1.350 0.000 1.285 33 I HN 0.011 nan 8.210 nan 0.000 0.436 34 H N 4.641 123.362 119.070 -0.582 0.000 2.637 34 H HA 0.356 4.912 4.556 0.000 0.000 0.363 34 H C -1.672 173.333 175.328 -0.539 0.000 1.131 34 H CA -0.551 55.205 56.048 -0.487 0.000 1.183 34 H CB 1.134 30.602 29.762 -0.490 0.000 1.637 34 H HN 0.558 nan 8.280 nan 0.000 0.531 35 W N 1.639 122.753 121.300 -0.309 0.000 2.606 35 W HA 0.465 5.125 4.660 0.000 0.000 0.332 35 W C -0.843 175.394 176.519 -0.469 0.000 1.052 35 W CA -0.472 56.740 57.345 -0.221 0.000 1.223 35 W CB 1.071 30.471 29.460 -0.100 0.000 1.383 35 W HN 0.408 nan 8.180 nan 0.000 0.524 36 Y N 0.903 121.379 120.300 0.293 0.000 2.512 36 Y HA 0.378 4.928 4.550 0.000 0.000 0.348 36 Y C -0.120 175.817 175.900 0.062 0.000 0.990 36 Y CA -1.413 56.773 58.100 0.143 0.000 1.033 36 Y CB 2.137 40.677 38.460 0.132 0.000 1.259 36 Y HN 0.302 nan 8.280 nan 0.000 0.461 37 Q N 2.510 122.341 119.800 0.051 0.000 2.337 37 Q HA 0.422 4.763 4.340 0.000 0.000 0.266 37 Q C -1.566 174.356 176.000 -0.131 0.000 1.023 37 Q CA -0.867 54.774 55.803 -0.269 0.000 0.829 37 Q CB 2.043 30.554 28.738 -0.379 0.000 1.306 37 Q HN 0.815 nan 8.270 nan 0.000 0.449 38 Q N 4.105 123.804 119.800 -0.169 0.000 2.337 38 Q HA 0.345 4.685 4.340 0.000 0.000 0.260 38 Q C -1.244 174.703 176.000 -0.087 0.000 0.982 38 Q CA -0.455 55.309 55.803 -0.066 0.000 0.734 38 Q CB 1.341 30.098 28.738 0.032 0.000 1.272 38 Q HN 0.651 nan 8.270 nan 0.000 0.461 39 R N 1.041 121.495 120.500 -0.076 0.000 2.577 39 R HA 0.301 4.641 4.340 0.000 0.000 0.269 39 R C -0.123 176.160 176.300 -0.028 0.000 1.084 39 R CA -0.364 55.705 56.100 -0.052 0.000 1.163 39 R CB 0.588 30.864 30.300 -0.040 0.000 1.100 39 R HN 0.522 nan 8.270 nan 0.000 0.547 40 T N 3.309 117.853 114.554 -0.017 0.000 2.849 40 T HA -0.084 4.266 4.350 0.000 0.000 0.289 40 T C 0.791 175.483 174.700 -0.015 0.000 1.010 40 T CA 0.440 62.535 62.100 -0.007 0.000 1.161 40 T CB -0.117 68.748 68.868 -0.006 0.000 0.989 40 T HN 0.661 nan 8.240 nan 0.000 0.523 41 N N -0.077 118.616 118.700 -0.013 0.000 2.857 41 N HA -0.150 4.590 4.740 0.000 0.000 0.242 41 N C 0.589 176.082 175.510 -0.028 0.000 0.983 41 N CA 1.563 54.601 53.050 -0.019 0.000 0.934 41 N CB -1.195 37.281 38.487 -0.018 0.000 1.115 41 N HN 0.831 nan 8.380 nan 0.000 0.593 42 G N -0.347 108.434 108.800 -0.032 0.000 2.522 42 G HA2 0.568 4.528 3.960 0.000 0.000 0.304 42 G HA3 0.568 4.528 3.960 0.000 0.000 0.304 42 G C 0.122 174.992 174.900 -0.050 0.000 1.210 42 G CA 0.395 45.472 45.100 -0.038 0.000 0.960 42 G HN 0.288 nan 8.290 nan 0.000 0.497 43 S N -0.097 115.572 115.700 -0.052 0.000 2.654 43 S HA 0.656 5.126 4.470 0.000 0.000 0.283 43 S C -2.694 171.866 174.600 -0.067 0.000 1.180 43 S CA -1.175 56.983 58.200 -0.070 0.000 1.021 43 S CB 1.675 64.837 63.200 -0.063 0.000 1.018 43 S HN 0.324 nan 8.310 nan 0.000 0.532 44 P HA 0.272 nan 4.420 nan 0.000 0.267 44 P C -0.760 176.561 177.300 0.035 0.000 1.200 44 P CA -0.156 62.910 63.100 -0.057 0.000 0.772 44 P CB 0.326 31.909 31.700 -0.194 0.000 0.855 45 R N 2.459 123.021 120.500 0.103 0.000 2.502 45 R HA 0.402 4.742 4.340 0.000 0.000 0.300 45 R C -1.044 175.336 176.300 0.134 0.000 0.984 45 R CA -1.068 55.088 56.100 0.094 0.000 0.882 45 R CB 0.640 30.934 30.300 -0.010 0.000 1.180 45 R HN 0.313 nan 8.270 nan 0.000 0.444 46 L N 5.745 127.037 121.223 0.115 0.000 2.534 46 L HA 0.069 4.409 4.340 0.000 0.000 0.271 46 L C -0.107 176.655 176.870 -0.181 0.000 1.178 46 L CA 0.840 55.581 54.840 -0.164 0.000 0.907 46 L CB 0.561 42.542 42.059 -0.130 0.000 1.164 46 L HN 0.850 nan 8.230 nan 0.000 0.482 47 L N 5.457 126.544 121.223 -0.228 0.000 2.467 47 L HA 0.322 4.662 4.340 0.000 0.000 0.213 47 L C -0.013 176.789 176.870 -0.114 0.000 1.053 47 L CA 0.009 54.724 54.840 -0.209 0.000 0.847 47 L CB 0.211 42.101 42.059 -0.283 0.000 1.075 47 L HN 0.441 nan 8.230 nan 0.000 0.479 48 I N 0.863 121.401 120.570 -0.054 0.000 2.692 48 I HA 0.239 4.409 4.170 0.000 0.000 0.293 48 I C -0.933 175.213 176.117 0.048 0.000 1.200 48 I CA -0.429 60.898 61.300 0.045 0.000 1.036 48 I CB 2.273 40.349 38.000 0.127 0.000 1.258 48 I HN 0.129 nan 8.210 nan 0.000 0.421 49 K N 4.132 124.581 120.400 0.081 0.000 2.318 49 K HA 0.574 4.894 4.320 0.000 0.000 0.249 49 K C -1.107 175.610 176.600 0.194 0.000 0.942 49 K CA -0.642 55.712 56.287 0.112 0.000 0.808 49 K CB 1.643 34.159 32.500 0.027 0.000 1.189 49 K HN 0.367 nan 8.250 nan 0.000 0.428 50 Y N 1.014 121.449 120.300 0.224 0.000 3.168 50 Y HA -0.339 4.211 4.550 0.000 0.000 0.207 50 Y C 1.076 177.003 175.900 0.045 0.000 1.280 50 Y CA 1.104 59.225 58.100 0.034 0.000 1.235 50 Y CB -2.392 36.115 38.460 0.078 0.000 1.370 50 Y HN 1.080 nan 8.280 nan 0.000 0.537 51 A N -1.437 121.431 122.820 0.080 0.000 3.292 51 A HA -0.398 3.922 4.320 0.000 0.000 0.241 51 A C 1.731 179.475 177.584 0.268 0.000 0.569 51 A CA 2.921 55.102 52.037 0.240 0.000 1.149 51 A CB -2.016 17.191 19.000 0.345 0.000 1.321 51 A HN 1.800 nan 8.150 nan 0.000 0.679 52 S N -1.189 114.637 115.700 0.210 0.000 2.820 52 S HA 0.371 4.841 4.470 0.000 0.000 0.265 52 S C -0.177 174.501 174.600 0.130 0.000 1.043 52 S CA 0.571 58.865 58.200 0.156 0.000 1.245 52 S CB 0.114 63.393 63.200 0.131 0.000 1.187 52 S HN 0.637 nan 8.310 nan 0.000 0.673 53 E N 2.501 122.794 120.200 0.154 0.000 2.289 53 E HA 0.438 4.788 4.350 0.000 0.000 0.278 53 E C -0.496 176.163 176.600 0.098 0.000 1.032 53 E CA -0.312 56.165 56.400 0.127 0.000 0.854 53 E CB 1.154 30.952 29.700 0.163 0.000 1.046 53 E HN 0.318 nan 8.360 nan 0.000 0.409 54 S N 2.702 118.447 115.700 0.075 0.000 2.579 54 S HA 0.156 4.626 4.470 0.000 0.000 0.275 54 S C 0.195 174.822 174.600 0.046 0.000 1.345 54 S CA -0.332 57.904 58.200 0.059 0.000 1.031 54 S CB 0.435 63.667 63.200 0.053 0.000 0.892 54 S HN 0.316 nan 8.310 nan 0.000 0.529 55 I N 1.629 122.217 120.570 0.029 0.000 2.474 55 I HA 0.307 4.477 4.170 0.000 0.000 0.294 55 I C 0.621 176.748 176.117 0.017 0.000 1.005 55 I CA -0.591 60.717 61.300 0.013 0.000 1.113 55 I CB 1.569 39.559 38.000 -0.018 0.000 1.289 55 I HN 0.558 nan 8.210 nan 0.000 0.436 56 S N 3.286 118.996 115.700 0.016 0.000 2.549 56 S HA 0.426 4.896 4.470 0.000 0.000 0.283 56 S C 1.065 175.673 174.600 0.014 0.000 1.320 56 S CA 0.892 59.103 58.200 0.018 0.000 1.058 56 S CB 0.309 63.518 63.200 0.016 0.000 0.882 56 S HN 1.134 nan 8.310 nan 0.000 0.498 57 G N 3.600 112.413 108.800 0.021 0.000 2.176 57 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 57 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 57 G C -0.028 174.889 174.900 0.028 0.000 0.986 57 G CA 0.013 45.125 45.100 0.021 0.000 0.643 57 G HN 0.631 nan 8.290 nan 0.000 0.522 58 I N 1.959 122.550 120.570 0.035 0.000 2.336 58 I HA 0.357 4.527 4.170 0.000 0.000 0.292 58 I C -1.777 174.425 176.117 0.142 0.000 0.991 58 I CA -2.893 58.441 61.300 0.057 0.000 1.227 58 I CB 0.730 38.727 38.000 -0.005 0.000 1.366 58 I HN -0.146 nan 8.210 nan 0.000 0.466 59 P HA -0.009 nan 4.420 nan 0.000 0.264 59 P C 0.974 178.398 177.300 0.206 0.000 1.179 59 P CA 0.199 63.422 63.100 0.203 0.000 0.763 59 P CB 0.450 32.293 31.700 0.237 0.000 0.806 60 S N 2.744 118.504 115.700 0.099 0.000 2.469 60 S HA -0.193 4.278 4.470 0.000 0.000 0.238 60 S C 1.772 176.388 174.600 0.027 0.000 0.998 60 S CA 0.563 58.802 58.200 0.066 0.000 0.957 60 S CB -0.527 62.692 63.200 0.032 0.000 0.764 60 S HN 0.472 nan 8.310 nan 0.000 0.514 61 R N 0.280 120.761 120.500 -0.032 0.000 2.127 61 R HA -0.007 4.333 4.340 0.000 0.000 0.238 61 R C -0.500 175.641 176.300 -0.264 0.000 1.134 61 R CA 0.778 56.766 56.100 -0.188 0.000 0.975 61 R CB -0.230 29.879 30.300 -0.318 0.000 0.865 61 R HN 0.434 nan 8.270 nan 0.000 0.447 62 F N 0.769 120.712 119.950 -0.013 0.000 2.427 62 F HA 0.178 4.705 4.527 0.000 0.000 0.352 62 F C 0.429 176.204 175.800 -0.043 0.000 1.100 62 F CA 0.004 57.986 58.000 -0.031 0.000 1.191 62 F CB 1.576 40.567 39.000 -0.015 0.000 1.128 62 F HN -0.015 nan 8.300 nan 0.000 0.533 63 S N 1.560 117.321 115.700 0.101 0.000 2.556 63 S HA 0.909 5.379 4.470 0.000 0.000 0.271 63 S C -0.748 173.841 174.600 -0.018 0.000 1.135 63 S CA -0.736 57.489 58.200 0.042 0.000 0.858 63 S CB 1.713 64.921 63.200 0.014 0.000 1.114 63 S HN 0.928 nan 8.310 nan 0.000 0.468 64 G N 0.289 109.094 108.800 0.008 0.000 2.533 64 G HA2 0.786 4.746 3.960 0.000 0.000 0.304 64 G HA3 0.786 4.746 3.960 0.000 0.000 0.304 64 G C -0.713 174.239 174.900 0.086 0.000 1.263 64 G CA -0.398 44.708 45.100 0.009 0.000 0.964 64 G HN 1.724 nan 8.290 nan 0.000 0.479 65 S N -1.037 114.740 115.700 0.130 0.000 2.625 65 S HA 0.939 5.409 4.470 0.000 0.000 0.271 65 S C -0.163 174.531 174.600 0.157 0.000 1.161 65 S CA 0.216 58.489 58.200 0.122 0.000 0.820 65 S CB 1.626 64.856 63.200 0.049 0.000 1.137 65 S HN 2.710 nan 8.310 nan 0.000 0.470 66 G N 0.093 108.928 108.800 0.059 0.000 2.459 66 G HA2 0.461 4.421 3.960 0.000 0.000 0.685 66 G HA3 0.461 4.421 3.960 0.000 0.000 0.685 66 G C -0.590 174.226 174.900 -0.140 0.000 1.303 66 G CA 0.074 45.087 45.100 -0.144 0.000 0.907 66 G HN 2.431 nan 8.290 nan 0.000 0.632 67 S N -0.644 114.823 115.700 -0.387 0.000 2.567 67 S HA 1.016 5.486 4.470 0.000 0.000 0.270 67 S C 0.826 175.259 174.600 -0.277 0.000 1.152 67 S CA 0.761 58.885 58.200 -0.127 0.000 0.835 67 S CB 1.419 64.624 63.200 0.008 0.000 1.115 67 S HN 3.185 nan 8.310 nan 0.000 0.459 68 G N 1.654 110.449 108.800 -0.007 0.000 2.833 68 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 68 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 68 G C 0.817 175.762 174.900 0.076 0.000 1.412 68 G CA 1.051 46.151 45.100 0.001 0.000 0.986 68 G HN 2.247 nan 8.290 nan 0.000 0.556 69 T N -2.338 112.180 114.554 -0.058 0.000 2.959 69 T HA 0.381 4.731 4.350 0.000 0.000 0.254 69 T C 0.180 174.861 174.700 -0.032 0.000 1.003 69 T CA 1.157 63.298 62.100 0.070 0.000 0.950 69 T CB 0.641 69.534 68.868 0.041 0.000 1.090 69 T HN 0.455 nan 8.240 nan 0.000 0.503 70 D N 1.038 121.202 120.400 -0.393 0.000 2.381 70 D HA 0.488 5.128 4.640 0.000 0.000 0.235 70 D C -1.470 174.436 176.300 -0.657 0.000 1.068 70 D CA -0.272 53.535 54.000 -0.323 0.000 0.832 70 D CB 1.336 42.038 40.800 -0.164 0.000 1.101 70 D HN 0.230 nan 8.370 nan 0.000 0.515 71 F N 0.393 120.425 119.950 0.137 0.000 2.546 71 F HA 0.389 4.916 4.527 0.000 0.000 0.320 71 F C 0.654 176.653 175.800 0.332 0.000 1.076 71 F CA -0.575 57.564 58.000 0.231 0.000 0.928 71 F CB 2.267 41.426 39.000 0.264 0.000 1.189 71 F HN -0.085 nan 8.300 nan 0.000 0.465 72 T N 3.322 118.118 114.554 0.404 0.000 2.861 72 T HA 0.553 4.903 4.350 0.000 0.000 0.287 72 T C -1.596 173.068 174.700 -0.060 0.000 1.003 72 T CA -0.490 61.729 62.100 0.197 0.000 0.977 72 T CB 1.746 70.652 68.868 0.064 0.000 0.996 72 T HN 0.432 nan 8.240 nan 0.000 0.448 73 L N 2.682 123.628 121.223 -0.462 0.000 2.313 73 L HA 0.781 5.121 4.340 0.000 0.000 0.283 73 L C -0.456 176.277 176.870 -0.228 0.000 1.013 73 L CA 0.156 54.520 54.840 -0.792 0.000 0.816 73 L CB 1.498 42.505 42.059 -1.754 0.000 1.236 73 L HN 0.576 nan 8.230 nan 0.000 0.419 74 S N 5.107 120.723 115.700 -0.141 0.000 2.568 74 S HA 0.736 5.207 4.470 0.000 0.000 0.302 74 S C -0.684 173.868 174.600 -0.081 0.000 1.082 74 S CA -0.489 57.658 58.200 -0.088 0.000 1.009 74 S CB 1.448 64.593 63.200 -0.092 0.000 1.069 74 S HN 0.528 nan 8.310 nan 0.000 0.500 75 I N 2.701 123.184 120.570 -0.144 0.000 2.439 75 I HA 0.309 4.479 4.170 0.000 0.000 0.285 75 I C -0.797 175.181 176.117 -0.230 0.000 1.021 75 I CA -0.677 60.460 61.300 -0.271 0.000 1.091 75 I CB 1.737 39.556 38.000 -0.302 0.000 1.242 75 I HN 0.455 nan 8.210 nan 0.000 0.439 76 N N 3.767 122.333 118.700 -0.222 0.000 2.411 76 N HA 0.144 4.884 4.740 0.000 0.000 0.259 76 N C 0.004 175.415 175.510 -0.165 0.000 1.103 76 N CA 0.647 53.601 53.050 -0.160 0.000 0.954 76 N CB 0.656 39.069 38.487 -0.123 0.000 1.085 76 N HN 0.614 nan 8.380 nan 0.000 0.485 77 S N 1.544 117.165 115.700 -0.133 0.000 3.488 77 S HA -0.170 4.300 4.470 0.000 0.000 0.492 77 S C -0.067 174.456 174.600 -0.129 0.000 0.779 77 S CA -0.062 58.071 58.200 -0.112 0.000 1.378 77 S CB -0.932 62.213 63.200 -0.092 0.000 0.924 77 S HN 0.459 nan 8.310 nan 0.000 0.719 78 V N 4.620 124.461 119.914 -0.122 0.000 2.843 78 V HA 0.606 4.726 4.120 0.000 0.000 0.305 78 V C 0.364 176.418 176.094 -0.068 0.000 1.065 78 V CA 1.131 63.367 62.300 -0.106 0.000 1.116 78 V CB 1.111 32.885 31.823 -0.081 0.000 0.968 78 V HN 0.894 nan 8.190 nan 0.000 0.487 79 E N 3.223 123.398 120.200 -0.043 0.000 2.433 79 E HA 0.455 4.805 4.350 0.000 0.000 0.273 79 E C 0.517 177.121 176.600 0.007 0.000 0.950 79 E CA -0.442 55.943 56.400 -0.024 0.000 0.796 79 E CB 1.502 31.187 29.700 -0.025 0.000 1.330 79 E HN 0.341 nan 8.360 nan 0.000 0.455 80 S N 0.286 115.984 115.700 -0.005 0.000 2.380 80 S HA -0.272 4.198 4.470 0.000 0.000 0.229 80 S C 1.538 176.155 174.600 0.027 0.000 1.043 80 S CA 2.119 60.318 58.200 -0.002 0.000 1.038 80 S CB -0.577 62.607 63.200 -0.027 0.000 0.872 80 S HN 0.715 nan 8.310 nan 0.000 0.456 81 E N 0.933 121.158 120.200 0.041 0.000 2.401 81 E HA -0.159 4.191 4.350 0.000 0.000 0.199 81 E C 0.498 177.176 176.600 0.131 0.000 1.023 81 E CA 1.187 57.627 56.400 0.067 0.000 0.859 81 E CB -0.196 29.546 29.700 0.069 0.000 0.780 81 E HN 0.370 nan 8.360 nan 0.000 0.523 82 D N 0.894 121.395 120.400 0.168 0.000 2.355 82 D HA 0.092 4.732 4.640 0.000 0.000 0.218 82 D C 0.436 176.924 176.300 0.313 0.000 1.004 82 D CA 0.200 54.385 54.000 0.309 0.000 0.880 82 D CB 0.077 41.046 40.800 0.281 0.000 0.911 82 D HN 0.300 nan 8.370 nan 0.000 0.528 83 I N 1.452 122.128 120.570 0.177 0.000 2.581 83 I HA 0.196 4.366 4.170 0.000 0.000 0.285 83 I C 0.643 176.830 176.117 0.117 0.000 1.129 83 I CA 0.147 61.539 61.300 0.153 0.000 1.397 83 I CB 0.215 38.252 38.000 0.062 0.000 1.399 83 I HN -0.071 nan 8.210 nan 0.000 0.537 84 A N 5.800 128.712 122.820 0.153 0.000 2.428 84 A HA 0.443 4.763 4.320 0.000 0.000 0.304 84 A C -1.460 176.122 177.584 -0.003 0.000 1.085 84 A CA -0.839 51.195 52.037 -0.004 0.000 0.605 84 A CB 0.815 19.696 19.000 -0.198 0.000 1.393 84 A HN 0.635 nan 8.150 nan 0.000 0.541 85 N N -0.668 117.937 118.700 -0.157 0.000 2.405 85 N HA 0.643 5.383 4.740 0.000 0.000 0.299 85 N C -1.938 173.326 175.510 -0.410 0.000 1.075 85 N CA -0.099 52.861 53.050 -0.149 0.000 0.884 85 N CB 1.215 39.651 38.487 -0.084 0.000 1.194 85 N HN 0.480 nan 8.380 nan 0.000 0.491 86 Y N 1.522 121.651 120.300 -0.285 0.000 2.376 86 Y HA 0.394 4.944 4.550 0.000 0.000 0.340 86 Y C -0.956 174.794 175.900 -0.249 0.000 0.965 86 Y CA -0.611 57.361 58.100 -0.212 0.000 1.078 86 Y CB 0.972 39.147 38.460 -0.476 0.000 1.193 86 Y HN 0.436 nan 8.280 nan 0.000 0.452 87 Y N 1.575 122.045 120.300 0.284 0.000 2.485 87 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 87 Y C 0.079 176.047 175.900 0.114 0.000 0.998 87 Y CA -1.341 56.885 58.100 0.210 0.000 1.059 87 Y CB 1.503 40.066 38.460 0.172 0.000 1.234 87 Y HN 0.732 nan 8.280 nan 0.000 0.461 88 c N 1.333 119.888 118.600 -0.074 0.000 2.401 88 c HA 0.849 5.419 4.570 0.000 0.000 0.356 88 c C -0.721 173.256 174.090 -0.189 0.000 1.192 88 c CA -0.691 55.289 56.329 -0.581 0.000 2.028 88 c CB 1.547 43.328 42.510 -1.215 0.000 2.344 88 c HN 0.857 nan 8.230 nan 0.000 0.525 89 Q N 1.292 120.891 119.800 -0.335 0.000 2.340 89 Q HA 0.501 4.841 4.340 0.000 0.000 0.276 89 Q C -1.785 173.907 176.000 -0.514 0.000 1.048 89 Q CA -0.017 55.534 55.803 -0.421 0.000 0.832 89 Q CB 2.478 30.967 28.738 -0.414 0.000 1.373 89 Q HN 1.005 nan 8.270 nan 0.000 0.409 90 Q N 0.487 119.982 119.800 -0.508 0.000 2.345 90 Q HA 0.603 4.943 4.340 0.000 0.000 0.268 90 Q C -0.602 175.093 176.000 -0.508 0.000 1.054 90 Q CA -0.446 55.052 55.803 -0.509 0.000 0.835 90 Q CB 1.955 30.467 28.738 -0.377 0.000 1.339 90 Q HN 0.536 nan 8.270 nan 0.000 0.447 91 S N 0.616 116.007 115.700 -0.514 0.000 2.749 91 S HA 0.152 4.622 4.470 0.000 0.000 0.246 91 S C 0.524 175.069 174.600 -0.093 0.000 1.023 91 S CA -0.000 57.857 58.200 -0.571 0.000 1.012 91 S CB -0.240 62.539 63.200 -0.701 0.000 0.942 91 S HN 0.703 nan 8.310 nan 0.000 0.531 92 N N 1.923 120.579 118.700 -0.073 0.000 2.171 92 N HA 0.064 4.804 4.740 0.000 0.000 0.184 92 N C 0.420 175.993 175.510 0.106 0.000 1.021 92 N CA 0.887 53.953 53.050 0.026 0.000 0.854 92 N CB 0.190 38.672 38.487 -0.008 0.000 0.994 92 N HN 0.385 nan 8.380 nan 0.000 0.426 93 R N -1.313 119.257 120.500 0.117 0.000 2.725 93 R HA 0.186 4.526 4.340 0.000 0.000 0.277 93 R C -1.701 174.711 176.300 0.187 0.000 0.987 93 R CA -0.860 55.332 56.100 0.154 0.000 0.901 93 R CB 1.181 31.538 30.300 0.095 0.000 1.207 93 R HN 0.131 nan 8.270 nan 0.000 0.463 94 W N 5.752 127.092 121.300 0.066 0.000 2.266 94 W HA 0.238 4.898 4.660 0.000 0.000 0.317 94 W C -1.740 174.775 176.519 -0.007 0.000 1.310 94 W CA -0.708 56.634 57.345 -0.005 0.000 1.207 94 W CB 0.693 30.115 29.460 -0.063 0.000 1.199 94 W HN 0.372 nan 8.180 nan 0.000 0.544 95 P HA 0.305 nan 4.420 nan 0.000 0.283 95 P C -0.818 176.147 177.300 -0.559 0.000 1.271 95 P CA -0.467 61.707 63.100 -1.544 0.000 0.841 95 P CB 1.012 31.599 31.700 -1.855 0.000 1.122 96 F N 0.575 120.164 119.950 -0.601 0.000 2.595 96 F HA 0.153 4.680 4.527 0.000 0.000 0.359 96 F C 1.364 176.908 175.800 -0.428 0.000 1.147 96 F CA 0.290 58.040 58.000 -0.417 0.000 1.341 96 F CB 0.605 39.384 39.000 -0.369 0.000 1.104 96 F HN 0.342 nan 8.300 nan 0.000 0.603 97 T N -0.435 113.973 114.554 -0.242 0.000 2.883 97 T HA 0.605 4.955 4.350 0.000 0.000 0.301 97 T C -1.058 173.416 174.700 -0.376 0.000 1.158 97 T CA -0.920 61.042 62.100 -0.230 0.000 1.007 97 T CB 1.839 70.631 68.868 -0.127 0.000 1.186 97 T HN 0.249 nan 8.240 nan 0.000 0.499 98 F N 0.147 120.046 119.950 -0.085 0.000 2.523 98 F HA 0.726 5.253 4.527 0.000 0.000 0.329 98 F C 1.202 176.989 175.800 -0.022 0.000 1.061 98 F CA -0.470 57.488 58.000 -0.070 0.000 0.967 98 F CB 1.706 40.649 39.000 -0.096 0.000 1.218 98 F HN 1.013 nan 8.300 nan 0.000 0.480 99 G N -0.289 108.644 108.800 0.222 0.000 2.562 99 G HA2 0.358 4.318 3.960 0.000 0.000 0.275 99 G HA3 0.358 4.318 3.960 0.000 0.000 0.275 99 G C 0.529 175.580 174.900 0.252 0.000 1.196 99 G CA -0.207 44.983 45.100 0.151 0.000 0.908 99 G HN 0.725 nan 8.290 nan 0.000 0.524 100 S N -0.910 114.888 115.700 0.164 0.000 2.515 100 S HA 0.374 4.844 4.470 0.000 0.000 0.231 100 S C 1.230 175.905 174.600 0.126 0.000 0.987 100 S CA 0.552 58.853 58.200 0.168 0.000 0.936 100 S CB -0.418 62.844 63.200 0.103 0.000 0.766 100 S HN 2.338 nan 8.310 nan 0.000 0.528 101 G N -0.325 108.463 108.800 -0.020 0.000 2.911 101 G HA2 0.089 4.049 3.960 0.000 0.000 0.686 101 G HA3 0.089 4.049 3.960 0.000 0.000 0.686 101 G C -0.708 174.122 174.900 -0.116 0.000 1.136 101 G CA -0.599 44.289 45.100 -0.353 0.000 0.764 101 G HN 0.347 nan 8.290 nan 0.000 0.626 102 T N 2.179 116.704 114.554 -0.048 0.000 2.807 102 T HA 0.567 4.917 4.350 0.000 0.000 0.279 102 T C 0.255 175.077 174.700 0.204 0.000 0.993 102 T CA -0.559 61.636 62.100 0.157 0.000 0.970 102 T CB 1.711 70.807 68.868 0.380 0.000 0.950 102 T HN 0.681 nan 8.240 nan 0.000 0.441 103 K N 2.910 123.426 120.400 0.192 0.000 2.227 103 K HA 0.505 4.825 4.320 0.000 0.000 0.280 103 K C -0.803 175.976 176.600 0.297 0.000 1.041 103 K CA -0.778 55.636 56.287 0.212 0.000 0.905 103 K CB 0.593 33.173 32.500 0.133 0.000 1.068 103 K HN 0.322 nan 8.250 nan 0.000 0.470 104 L N 3.776 125.230 121.223 0.385 0.000 2.289 104 L HA 0.354 4.694 4.340 0.000 0.000 0.285 104 L C -0.785 176.212 176.870 0.212 0.000 1.049 104 L CA 0.285 55.327 54.840 0.336 0.000 0.804 104 L CB 1.242 43.588 42.059 0.478 0.000 1.195 104 L HN 0.749 nan 8.230 nan 0.000 0.428 105 E N 5.125 125.414 120.200 0.150 0.000 2.248 105 E HA 0.481 4.831 4.350 0.000 0.000 0.267 105 E C -1.522 175.144 176.600 0.110 0.000 0.877 105 E CA -0.662 55.825 56.400 0.144 0.000 0.759 105 E CB 1.503 31.299 29.700 0.160 0.000 1.182 105 E HN 0.676 nan 8.360 nan 0.000 0.418 106 I N 3.648 124.281 120.570 0.106 0.000 2.412 106 I HA 0.300 4.470 4.170 0.000 0.000 0.296 106 I C -0.243 175.904 176.117 0.051 0.000 0.987 106 I CA -0.854 60.474 61.300 0.047 0.000 1.180 106 I CB 1.714 39.709 38.000 -0.008 0.000 1.340 106 I HN 0.325 nan 8.210 nan 0.000 0.455 107 K N 7.085 127.498 120.400 0.022 0.000 2.300 107 K HA 0.347 4.667 4.320 0.000 0.000 0.264 107 K C -0.298 176.205 176.600 -0.162 0.000 1.083 107 K CA -0.569 55.735 56.287 0.029 0.000 0.958 107 K CB 0.857 33.422 32.500 0.108 0.000 1.318 107 K HN 0.572 nan 8.250 nan 0.000 0.448 108 R N 0.829 121.017 120.500 -0.520 0.000 2.719 108 R HA 0.663 5.003 4.340 0.000 0.000 0.233 108 R C -0.273 175.843 176.300 -0.306 0.000 1.257 108 R CA -0.935 54.918 56.100 -0.413 0.000 1.109 108 R CB 0.393 30.415 30.300 -0.464 0.000 1.447 108 R HN 0.313 nan 8.270 nan 0.000 0.537 109 A N 0.878 123.613 122.820 -0.142 0.000 2.407 109 A HA 0.134 4.454 4.320 0.000 0.000 0.248 109 A C -0.518 177.136 177.584 0.118 0.000 1.082 109 A CA -0.455 51.587 52.037 0.008 0.000 0.785 109 A CB -0.049 18.959 19.000 0.014 0.000 1.020 109 A HN 0.715 nan 8.150 nan 0.000 0.489 110 D N 0.501 121.043 120.400 0.236 0.000 2.443 110 D HA 0.405 5.045 4.640 0.000 0.000 0.239 110 D C 0.109 176.568 176.300 0.266 0.000 1.136 110 D CA 1.357 55.568 54.000 0.352 0.000 0.879 110 D CB 0.992 41.952 40.800 0.266 0.000 1.195 110 D HN 0.708 nan 8.370 nan 0.000 0.443 111 A N 1.125 124.139 122.820 0.323 0.000 2.398 111 A HA 0.645 4.965 4.320 0.000 0.000 0.301 111 A C -0.324 177.351 177.584 0.151 0.000 1.041 111 A CA -0.708 51.454 52.037 0.207 0.000 0.711 111 A CB 1.501 20.611 19.000 0.182 0.000 1.240 111 A HN 0.546 nan 8.150 nan 0.000 0.420 112 A N 3.775 126.645 122.820 0.082 0.000 2.407 112 A HA 0.684 5.004 4.320 0.000 0.000 0.248 112 A C -2.189 175.385 177.584 -0.018 0.000 1.082 112 A CA -1.153 50.874 52.037 -0.016 0.000 0.785 112 A CB -0.343 18.674 19.000 0.029 0.000 1.020 112 A HN 0.609 nan 8.150 nan 0.000 0.489 113 P HA 0.217 nan 4.420 nan 0.000 0.278 113 P C -0.568 176.764 177.300 0.054 0.000 1.238 113 P CA -0.008 63.117 63.100 0.042 0.000 0.794 113 P CB 0.779 32.395 31.700 -0.140 0.000 0.955 114 T N 1.951 116.572 114.554 0.112 0.000 2.781 114 T HA 0.298 4.648 4.350 0.000 0.000 0.305 114 T C 0.183 174.947 174.700 0.107 0.000 1.001 114 T CA -0.319 61.835 62.100 0.090 0.000 0.950 114 T CB 0.157 69.085 68.868 0.101 0.000 0.955 114 T HN 0.082 nan 8.240 nan 0.000 0.471 115 V N 3.332 123.279 119.914 0.056 0.000 2.567 115 V HA 0.619 4.739 4.120 0.000 0.000 0.289 115 V C 0.292 176.398 176.094 0.021 0.000 1.049 115 V CA -0.563 61.763 62.300 0.043 0.000 0.969 115 V CB 1.688 33.495 31.823 -0.027 0.000 0.995 115 V HN 0.873 nan 8.190 nan 0.000 0.471 116 S N 3.735 119.449 115.700 0.023 0.000 2.575 116 S HA 0.660 5.130 4.470 0.000 0.000 0.278 116 S C -0.878 173.541 174.600 -0.302 0.000 1.139 116 S CA -0.353 57.760 58.200 -0.145 0.000 0.954 116 S CB 1.791 65.007 63.200 0.026 0.000 1.054 116 S HN 0.635 nan 8.310 nan 0.000 0.483 117 I N 2.731 123.005 120.570 -0.493 0.000 2.441 117 I HA 0.714 4.884 4.170 0.000 0.000 0.295 117 I C -1.884 173.792 176.117 -0.735 0.000 0.994 117 I CA -0.709 60.382 61.300 -0.350 0.000 1.144 117 I CB 0.652 38.617 38.000 -0.058 0.000 1.314 117 I HN 0.525 nan 8.210 nan 0.000 0.445 118 F N 7.402 127.244 119.950 -0.181 0.000 2.536 118 F HA 0.588 5.115 4.527 0.000 0.000 0.322 118 F C -2.301 173.248 175.800 -0.419 0.000 1.144 118 F CA -1.942 55.879 58.000 -0.298 0.000 0.924 118 F CB 1.426 40.244 39.000 -0.304 0.000 1.181 118 F HN 0.308 nan 8.300 nan 0.000 0.438 119 P HA 0.166 nan 4.420 nan 0.000 0.274 119 P C -2.443 174.639 177.300 -0.363 0.000 1.237 119 P CA -1.038 61.549 63.100 -0.854 0.000 0.793 119 P CB 0.053 31.125 31.700 -1.048 0.000 0.977 120 P HA 0.015 nan 4.420 nan 0.000 0.269 120 P C -0.259 176.936 177.300 -0.176 0.000 1.215 120 P CA 0.081 63.013 63.100 -0.281 0.000 0.780 120 P CB 0.369 31.804 31.700 -0.442 0.000 0.898 121 S N 0.696 116.318 115.700 -0.129 0.000 2.645 121 S HA 0.150 4.620 4.470 0.000 0.000 0.266 121 S C 1.347 175.916 174.600 -0.052 0.000 1.258 121 S CA -0.277 57.875 58.200 -0.079 0.000 0.990 121 S CB 0.146 63.304 63.200 -0.069 0.000 0.967 121 S HN 0.432 nan 8.310 nan 0.000 0.556 122 S N 0.928 116.612 115.700 -0.027 0.000 2.406 122 S HA -0.064 4.406 4.470 0.000 0.000 0.228 122 S C 1.471 176.064 174.600 -0.012 0.000 1.020 122 S CA 1.020 59.216 58.200 -0.007 0.000 0.965 122 S CB -0.592 62.609 63.200 0.002 0.000 0.798 122 S HN 0.818 nan 8.310 nan 0.000 0.488 123 E N 1.740 121.927 120.200 -0.021 0.000 2.150 123 E HA -0.146 4.204 4.350 0.000 0.000 0.193 123 E C 2.134 178.719 176.600 -0.026 0.000 0.985 123 E CA 0.980 57.368 56.400 -0.021 0.000 0.814 123 E CB -0.215 29.471 29.700 -0.024 0.000 0.752 123 E HN 0.660 nan 8.360 nan 0.000 0.466 124 Q N 0.460 120.236 119.800 -0.040 0.000 2.020 124 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 124 Q C 2.122 178.100 176.000 -0.037 0.000 0.974 124 Q CA 0.897 56.671 55.803 -0.049 0.000 0.829 124 Q CB -0.068 28.623 28.738 -0.079 0.000 0.894 124 Q HN 0.277 nan 8.270 nan 0.000 0.433 125 L N 0.483 121.688 121.223 -0.031 0.000 2.021 125 L HA -0.255 4.085 4.340 0.000 0.000 0.215 125 L C 2.507 179.384 176.870 0.011 0.000 1.074 125 L CA 1.852 56.693 54.840 0.002 0.000 0.760 125 L CB -0.943 41.139 42.059 0.037 0.000 0.889 125 L HN 0.302 nan 8.230 nan 0.000 0.433 126 T N -0.825 113.732 114.554 0.006 0.000 2.802 126 T HA -0.178 4.172 4.350 0.000 0.000 0.269 126 T C 1.775 176.476 174.700 0.003 0.000 1.062 126 T CA 1.632 63.736 62.100 0.007 0.000 1.133 126 T CB -0.310 68.559 68.868 0.002 0.000 0.852 126 T HN 0.577 nan 8.240 nan 0.000 0.485 127 S N 0.027 115.725 115.700 -0.004 0.000 2.577 127 S HA 0.446 4.916 4.470 0.000 0.000 0.219 127 S C 1.394 175.992 174.600 -0.003 0.000 0.962 127 S CA 0.175 58.371 58.200 -0.006 0.000 0.921 127 S CB 0.084 63.276 63.200 -0.013 0.000 0.789 127 S HN 0.725 nan 8.310 nan 0.000 0.497 128 G N -0.158 108.644 108.800 0.003 0.000 2.291 128 G HA2 0.201 4.161 3.960 0.000 0.000 0.271 128 G HA3 0.201 4.161 3.960 0.000 0.000 0.271 128 G C 0.159 175.061 174.900 0.003 0.000 1.099 128 G CA -0.282 44.824 45.100 0.010 0.000 0.919 128 G HN 1.311 nan 8.290 nan 0.000 0.496 129 G N -1.577 107.216 108.800 -0.012 0.000 2.698 129 G HA2 1.022 4.982 3.960 0.000 0.000 0.293 129 G HA3 1.022 4.982 3.960 0.000 0.000 0.293 129 G C -0.741 174.107 174.900 -0.088 0.000 1.437 129 G CA 0.338 45.415 45.100 -0.038 0.000 0.852 129 G HN 1.886 nan 8.290 nan 0.000 0.499 130 A N 0.124 122.858 122.820 -0.144 0.000 2.427 130 A HA 0.842 5.162 4.320 0.000 0.000 0.298 130 A C -0.563 176.839 177.584 -0.303 0.000 1.036 130 A CA -0.525 51.326 52.037 -0.310 0.000 0.701 130 A CB 1.792 20.461 19.000 -0.551 0.000 1.250 130 A HN 1.120 nan 8.150 nan 0.000 0.412 131 S N 0.933 116.450 115.700 -0.306 0.000 2.605 131 S HA 0.520 4.990 4.470 0.000 0.000 0.308 131 S C -0.651 173.796 174.600 -0.255 0.000 1.113 131 S CA -0.444 57.606 58.200 -0.250 0.000 1.049 131 S CB 1.481 64.580 63.200 -0.168 0.000 1.001 131 S HN 0.714 nan 8.310 nan 0.000 0.480 132 V N 4.222 123.983 119.914 -0.255 0.000 2.333 132 V HA 0.385 4.505 4.120 0.000 0.000 0.274 132 V C -0.027 176.093 176.094 0.043 0.000 1.028 132 V CA -0.609 61.632 62.300 -0.098 0.000 0.851 132 V CB 1.066 32.888 31.823 -0.002 0.000 1.000 132 V HN 0.650 nan 8.190 nan 0.000 0.456 133 V N 4.277 124.237 119.914 0.077 0.000 2.481 133 V HA 0.433 4.553 4.120 0.000 0.000 0.286 133 V C 0.040 176.225 176.094 0.151 0.000 1.042 133 V CA -0.382 61.964 62.300 0.076 0.000 0.928 133 V CB 1.682 33.414 31.823 -0.152 0.000 0.986 133 V HN 0.995 nan 8.190 nan 0.000 0.462 134 c N 6.392 125.096 118.600 0.173 0.000 2.431 134 c HA 0.737 5.307 4.570 0.000 0.000 0.321 134 c C -1.034 173.155 174.090 0.165 0.000 1.202 134 c CA -0.646 55.741 56.329 0.097 0.000 1.398 134 c CB 0.299 42.829 42.510 0.033 0.000 2.047 134 c HN 0.658 nan 8.230 nan 0.000 0.465 135 F N 6.301 126.372 119.950 0.201 0.000 2.436 135 F HA 0.637 5.164 4.527 0.000 0.000 0.340 135 F C -0.034 175.837 175.800 0.117 0.000 1.113 135 F CA -1.365 56.731 58.000 0.161 0.000 1.022 135 F CB 1.492 40.617 39.000 0.208 0.000 1.128 135 F HN 0.235 nan 8.300 nan 0.000 0.466 136 L N 4.250 125.673 121.223 0.334 0.000 2.324 136 L HA 0.385 4.725 4.340 0.000 0.000 0.274 136 L C -0.524 176.602 176.870 0.426 0.000 1.012 136 L CA -0.260 54.736 54.840 0.261 0.000 0.859 136 L CB 0.724 42.850 42.059 0.111 0.000 1.224 136 L HN 0.625 nan 8.230 nan 0.000 0.429 137 N N 3.868 122.766 118.700 0.330 0.000 2.361 137 N HA 0.353 5.094 4.740 0.000 0.000 0.302 137 N C -0.215 175.416 175.510 0.202 0.000 1.074 137 N CA -0.750 52.436 53.050 0.228 0.000 0.850 137 N CB 1.291 39.853 38.487 0.126 0.000 1.228 137 N HN 0.417 nan 8.380 nan 0.000 0.491 138 N N 1.232 119.964 118.700 0.054 0.000 2.714 138 N HA -0.183 4.557 4.740 0.000 0.000 0.253 138 N C -1.175 174.392 175.510 0.094 0.000 1.024 138 N CA 0.890 53.944 53.050 0.008 0.000 0.726 138 N CB -1.214 37.290 38.487 0.028 0.000 0.908 138 N HN 0.408 nan 8.380 nan 0.000 0.542 139 F N -0.993 119.021 119.950 0.107 0.000 2.497 139 F HA 0.809 5.336 4.527 0.000 0.000 0.331 139 F C -0.236 175.743 175.800 0.299 0.000 1.060 139 F CA -1.288 56.747 58.000 0.058 0.000 0.989 139 F CB 1.027 39.919 39.000 -0.180 0.000 1.245 139 F HN 0.031 nan 8.300 nan 0.000 0.486 140 Y N 1.913 122.469 120.300 0.426 0.000 2.424 140 Y HA 0.401 4.951 4.550 0.000 0.000 0.323 140 Y C -2.891 173.280 175.900 0.452 0.000 1.174 140 Y CA -2.303 56.046 58.100 0.415 0.000 1.060 140 Y CB 2.052 40.669 38.460 0.261 0.000 1.314 140 Y HN 0.552 nan 8.280 nan 0.000 0.439 141 P HA 0.025 nan 4.420 nan 0.000 0.272 141 P C -0.321 176.882 177.300 -0.161 0.000 1.254 141 P CA 0.102 62.756 63.100 -0.744 0.000 0.795 141 P CB 0.885 32.260 31.700 -0.543 0.000 1.022 142 K N -0.750 119.354 120.400 -0.493 0.000 2.432 142 K HA 0.017 4.337 4.320 0.000 0.000 0.196 142 K C -0.022 176.646 176.600 0.113 0.000 1.038 142 K CA 0.460 56.574 56.287 -0.289 0.000 0.986 142 K CB -0.365 31.437 32.500 -1.164 0.000 0.782 142 K HN 0.250 nan 8.250 nan 0.000 0.485 143 D N 1.997 122.365 120.400 -0.053 0.000 2.434 143 D HA 0.137 4.777 4.640 0.000 0.000 0.252 143 D C -0.251 176.059 176.300 0.016 0.000 1.185 143 D CA 0.626 54.596 54.000 -0.050 0.000 0.886 143 D CB 0.971 41.687 40.800 -0.139 0.000 1.148 143 D HN 0.291 nan 8.370 nan 0.000 0.483 144 I N 1.575 122.176 120.570 0.052 0.000 2.828 144 I HA 0.174 4.345 4.170 0.000 0.000 0.295 144 I C -1.786 174.369 176.117 0.063 0.000 1.459 144 I CA -0.720 60.582 61.300 0.004 0.000 1.015 144 I CB 2.061 39.918 38.000 -0.238 0.000 1.345 144 I HN 0.139 nan 8.210 nan 0.000 0.449 145 N N 4.866 123.575 118.700 0.016 0.000 2.238 145 N HA 0.563 5.303 4.740 0.000 0.000 0.302 145 N C -1.685 173.828 175.510 0.005 0.000 1.072 145 N CA -0.392 52.687 53.050 0.049 0.000 0.792 145 N CB 3.149 41.655 38.487 0.031 0.000 1.425 145 N HN 0.310 nan 8.380 nan 0.000 0.478 146 V N 1.448 121.379 119.914 0.029 0.000 2.531 146 V HA 0.426 4.546 4.120 0.000 0.000 0.301 146 V C -0.770 175.300 176.094 -0.040 0.000 1.034 146 V CA -0.606 61.664 62.300 -0.051 0.000 0.865 146 V CB 1.661 33.450 31.823 -0.057 0.000 0.995 146 V HN 0.587 nan 8.190 nan 0.000 0.424 147 K N 5.578 125.901 120.400 -0.128 0.000 2.270 147 K HA 0.487 4.807 4.320 0.000 0.000 0.255 147 K C -1.809 174.675 176.600 -0.193 0.000 0.936 147 K CA -0.656 55.592 56.287 -0.065 0.000 0.809 147 K CB 1.520 34.002 32.500 -0.031 0.000 1.131 147 K HN 0.695 nan 8.250 nan 0.000 0.427 148 W N 3.151 124.460 121.300 0.015 0.000 2.478 148 W HA 0.405 5.065 4.660 0.000 0.000 0.318 148 W C -0.353 176.159 176.519 -0.012 0.000 1.062 148 W CA -0.542 56.812 57.345 0.015 0.000 1.210 148 W CB 1.533 31.013 29.460 0.032 0.000 1.325 148 W HN 0.285 nan 8.180 nan 0.000 0.496 149 K N 4.250 124.760 120.400 0.184 0.000 2.463 149 K HA 0.495 4.815 4.320 0.000 0.000 0.255 149 K C -0.918 175.677 176.600 -0.008 0.000 0.942 149 K CA -0.690 55.632 56.287 0.058 0.000 0.814 149 K CB 1.730 34.226 32.500 -0.006 0.000 1.122 149 K HN 0.363 nan 8.250 nan 0.000 0.425 150 I N 3.473 123.973 120.570 -0.118 0.000 2.328 150 I HA 0.093 4.263 4.170 0.000 0.000 0.287 150 I C -0.421 175.522 176.117 -0.290 0.000 1.012 150 I CA -0.324 60.756 61.300 -0.367 0.000 1.195 150 I CB 1.034 38.705 38.000 -0.549 0.000 1.350 150 I HN 0.680 nan 8.210 nan 0.000 0.464 151 D N 5.707 125.944 120.400 -0.271 0.000 2.705 151 D HA -0.181 4.459 4.640 0.000 0.000 0.240 151 D C 1.156 177.400 176.300 -0.093 0.000 1.137 151 D CA 1.386 55.298 54.000 -0.147 0.000 0.677 151 D CB -0.864 39.893 40.800 -0.072 0.000 1.049 151 D HN 1.130 nan 8.370 nan 0.000 0.427 152 G N -1.033 107.714 108.800 -0.088 0.000 2.212 152 G HA2 -0.343 3.617 3.960 0.000 0.000 0.266 152 G HA3 -0.343 3.617 3.960 0.000 0.000 0.266 152 G C 0.385 175.259 174.900 -0.043 0.000 0.978 152 G CA 0.658 45.724 45.100 -0.056 0.000 0.632 152 G HN 0.605 nan 8.290 nan 0.000 0.537 153 S N 0.700 116.368 115.700 -0.053 0.000 2.438 153 S HA 0.480 4.950 4.470 0.000 0.000 0.316 153 S C 0.083 174.669 174.600 -0.023 0.000 1.084 153 S CA -0.459 57.720 58.200 -0.034 0.000 1.107 153 S CB 1.845 65.026 63.200 -0.032 0.000 0.981 153 S HN 0.514 nan 8.310 nan 0.000 0.466 154 E N 2.152 122.354 120.200 0.003 0.000 2.608 154 E HA -0.064 4.286 4.350 0.000 0.000 0.259 154 E C 0.023 176.648 176.600 0.042 0.000 0.951 154 E CA 0.223 56.645 56.400 0.036 0.000 0.945 154 E CB 0.431 30.153 29.700 0.036 0.000 0.916 154 E HN 0.304 nan 8.360 nan 0.000 0.477 155 R N 2.879 123.433 120.500 0.090 0.000 2.637 155 R HA 0.197 4.537 4.340 0.000 0.000 0.291 155 R C -0.157 176.200 176.300 0.096 0.000 0.963 155 R CA -0.061 56.078 56.100 0.066 0.000 0.901 155 R CB 1.197 31.523 30.300 0.044 0.000 1.160 155 R HN 0.681 nan 8.270 nan 0.000 0.457 156 Q N 1.146 120.975 119.800 0.048 0.000 2.279 156 Q HA 0.263 4.603 4.340 0.000 0.000 0.261 156 Q C -0.438 175.570 176.000 0.014 0.000 0.796 156 Q CA -0.213 55.623 55.803 0.054 0.000 0.971 156 Q CB 0.635 29.408 28.738 0.057 0.000 1.179 156 Q HN 0.540 nan 8.270 nan 0.000 0.505 157 N N 0.596 119.294 118.700 -0.003 0.000 2.518 157 N HA 0.296 5.036 4.740 0.000 0.000 0.266 157 N C 0.544 176.023 175.510 -0.053 0.000 1.196 157 N CA 1.242 54.282 53.050 -0.015 0.000 0.947 157 N CB 0.780 39.264 38.487 -0.006 0.000 1.098 157 N HN 0.330 nan 8.380 nan 0.000 0.450 158 G N -0.266 108.503 108.800 -0.051 0.000 2.160 158 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 158 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 158 G C -0.454 174.360 174.900 -0.142 0.000 1.008 158 G CA 0.135 45.185 45.100 -0.084 0.000 0.724 158 G HN 0.439 nan 8.290 nan 0.000 0.514 159 V N 1.322 121.165 119.914 -0.118 0.000 2.328 159 V HA 0.608 4.728 4.120 0.000 0.000 0.278 159 V C 0.515 176.588 176.094 -0.035 0.000 1.021 159 V CA -0.582 61.632 62.300 -0.144 0.000 0.838 159 V CB 1.496 33.253 31.823 -0.110 0.000 0.999 159 V HN 0.307 nan 8.190 nan 0.000 0.447 160 L N 5.454 126.652 121.223 -0.041 0.000 2.322 160 L HA 0.622 4.962 4.340 0.000 0.000 0.281 160 L C -0.090 176.767 176.870 -0.023 0.000 1.014 160 L CA -0.412 54.426 54.840 -0.004 0.000 0.815 160 L CB 1.691 43.743 42.059 -0.011 0.000 1.247 160 L HN 0.552 nan 8.230 nan 0.000 0.421 161 N N 1.103 119.764 118.700 -0.066 0.000 2.432 161 N HA 0.552 5.292 4.740 0.000 0.000 0.292 161 N C -1.081 174.129 175.510 -0.500 0.000 1.193 161 N CA -0.458 52.389 53.050 -0.338 0.000 0.878 161 N CB 2.210 40.373 38.487 -0.539 0.000 1.252 161 N HN 0.437 nan 8.380 nan 0.000 0.520 162 S N 0.129 115.370 115.700 -0.765 0.000 2.566 162 S HA 0.524 4.994 4.470 0.000 0.000 0.273 162 S C -1.904 172.436 174.600 -0.432 0.000 1.157 162 S CA -0.751 57.213 58.200 -0.393 0.000 0.938 162 S CB 0.550 63.688 63.200 -0.102 0.000 1.087 162 S HN 0.415 nan 8.310 nan 0.000 0.474 163 W N 3.059 124.435 121.300 0.127 0.000 2.689 163 W HA 0.432 5.092 4.660 0.000 0.000 0.340 163 W C 0.461 177.046 176.519 0.110 0.000 1.060 163 W CA -0.841 56.594 57.345 0.150 0.000 1.218 163 W CB 1.756 31.317 29.460 0.169 0.000 1.410 163 W HN 0.751 nan 8.180 nan 0.000 0.528 164 T N -1.408 113.320 114.554 0.290 0.000 2.912 164 T HA 0.333 4.683 4.350 0.000 0.000 0.280 164 T C -0.403 174.411 174.700 0.189 0.000 0.989 164 T CA -0.512 61.683 62.100 0.157 0.000 0.995 164 T CB 1.848 70.738 68.868 0.037 0.000 1.077 164 T HN 0.156 nan 8.240 nan 0.000 0.531 165 D N 0.238 120.692 120.400 0.091 0.000 2.383 165 D HA 0.240 4.880 4.640 0.000 0.000 0.248 165 D C 0.183 176.387 176.300 -0.160 0.000 1.170 165 D CA -0.310 53.731 54.000 0.069 0.000 0.977 165 D CB 0.542 41.372 40.800 0.049 0.000 1.120 165 D HN 0.671 nan 8.370 nan 0.000 0.481 166 Q N 0.842 120.443 119.800 -0.332 0.000 2.310 166 Q HA -0.078 4.262 4.340 0.000 0.000 0.315 166 Q C -0.830 174.952 176.000 -0.363 0.000 1.081 166 Q CA 0.262 55.614 55.803 -0.753 0.000 0.981 166 Q CB 0.456 28.910 28.738 -0.473 0.000 1.184 166 Q HN 0.367 nan 8.270 nan 0.000 0.389 167 D N 0.980 121.158 120.400 -0.370 0.000 2.348 167 D HA 0.028 4.668 4.640 0.000 0.000 0.253 167 D C 0.505 176.726 176.300 -0.133 0.000 1.161 167 D CA 0.152 54.031 54.000 -0.200 0.000 0.876 167 D CB 0.878 41.569 40.800 -0.182 0.000 1.160 167 D HN 0.540 nan 8.370 nan 0.000 0.459 168 S N 3.231 118.883 115.700 -0.081 0.000 2.607 168 S HA -0.030 4.440 4.470 0.000 0.000 0.224 168 S C 1.270 175.848 174.600 -0.036 0.000 0.969 168 S CA 0.112 58.287 58.200 -0.042 0.000 0.927 168 S CB 0.027 63.218 63.200 -0.016 0.000 0.772 168 S HN 0.367 nan 8.310 nan 0.000 0.533 169 K N 1.981 122.349 120.400 -0.053 0.000 2.168 169 K HA 0.077 4.397 4.320 0.000 0.000 0.201 169 K C 0.793 177.365 176.600 -0.047 0.000 1.049 169 K CA 1.345 57.607 56.287 -0.042 0.000 0.974 169 K CB -0.207 32.266 32.500 -0.044 0.000 0.792 169 K HN 0.676 nan 8.250 nan 0.000 0.463 170 D N -1.551 118.809 120.400 -0.066 0.000 2.538 170 D HA 0.080 4.720 4.640 0.000 0.000 0.241 170 D C -0.432 175.811 176.300 -0.096 0.000 1.297 170 D CA -0.064 53.895 54.000 -0.068 0.000 0.804 170 D CB 0.334 41.101 40.800 -0.054 0.000 1.122 170 D HN -0.109 nan 8.370 nan 0.000 0.519 171 S N -0.579 115.051 115.700 -0.116 0.000 3.586 171 S HA -0.172 4.298 4.470 0.000 0.000 0.309 171 S C 0.624 175.133 174.600 -0.153 0.000 1.195 171 S CA 1.167 59.280 58.200 -0.146 0.000 0.895 171 S CB -2.664 60.450 63.200 -0.144 0.000 0.983 171 S HN 0.877 nan 8.310 nan 0.000 0.563 172 T N -1.625 112.832 114.554 -0.161 0.000 2.910 172 T HA 0.792 5.142 4.350 0.000 0.000 0.279 172 T C -0.355 174.133 174.700 -0.355 0.000 0.989 172 T CA -0.642 61.417 62.100 -0.068 0.000 0.968 172 T CB 1.045 69.885 68.868 -0.047 0.000 1.135 172 T HN 0.156 nan 8.240 nan 0.000 0.562 173 Y N -1.007 119.097 120.300 -0.327 0.000 2.598 173 Y HA 0.729 5.279 4.550 0.000 0.000 0.340 173 Y C 0.354 175.718 175.900 -0.893 0.000 1.038 173 Y CA -0.912 56.885 58.100 -0.505 0.000 1.100 173 Y CB 2.611 40.779 38.460 -0.487 0.000 1.281 173 Y HN 0.844 nan 8.280 nan 0.000 0.488 174 S N 1.960 117.461 115.700 -0.332 0.000 2.579 174 S HA 0.743 5.213 4.470 0.000 0.000 0.272 174 S C -1.475 173.258 174.600 0.221 0.000 1.141 174 S CA -0.917 57.245 58.200 -0.063 0.000 0.843 174 S CB 2.204 65.373 63.200 -0.051 0.000 1.122 174 S HN 0.647 nan 8.310 nan 0.000 0.468 175 M N 1.996 121.798 119.600 0.336 0.000 2.520 175 M HA 0.637 5.117 4.480 0.000 0.000 0.283 175 M C -1.862 174.496 176.300 0.097 0.000 1.237 175 M CA -0.401 54.971 55.300 0.121 0.000 0.885 175 M CB 2.095 34.757 32.600 0.103 0.000 1.727 175 M HN 0.728 nan 8.290 nan 0.000 0.468 176 S N 1.889 117.582 115.700 -0.011 0.000 2.594 176 S HA 0.646 5.116 4.470 0.000 0.000 0.296 176 S C -1.137 173.493 174.600 0.050 0.000 1.124 176 S CA -0.611 57.697 58.200 0.179 0.000 1.011 176 S CB 1.835 65.215 63.200 0.301 0.000 1.016 176 S HN 0.715 nan 8.310 nan 0.000 0.485 177 S N 2.338 118.140 115.700 0.169 0.000 2.498 177 S HA 0.686 5.156 4.470 0.000 0.000 0.317 177 S C -0.819 173.987 174.600 0.344 0.000 1.090 177 S CA -0.357 57.989 58.200 0.244 0.000 1.089 177 S CB 0.824 64.267 63.200 0.404 0.000 0.997 177 S HN 0.807 nan 8.310 nan 0.000 0.470 178 T N 5.483 120.111 114.554 0.124 0.000 2.815 178 T HA 0.391 4.741 4.350 0.000 0.000 0.289 178 T C -0.912 173.623 174.700 -0.275 0.000 1.000 178 T CA -0.422 61.657 62.100 -0.034 0.000 0.958 178 T CB 1.009 69.857 68.868 -0.033 0.000 0.944 178 T HN 0.524 nan 8.240 nan 0.000 0.442 179 L N 4.439 125.316 121.223 -0.577 0.000 2.259 179 L HA 0.496 4.836 4.340 0.000 0.000 0.288 179 L C -0.192 176.449 176.870 -0.382 0.000 1.051 179 L CA 0.202 54.626 54.840 -0.692 0.000 0.824 179 L CB 0.468 41.785 42.059 -1.235 0.000 1.206 179 L HN 0.554 nan 8.230 nan 0.000 0.429 180 T N 7.217 121.621 114.554 -0.251 0.000 2.756 180 T HA 0.656 5.006 4.350 0.000 0.000 0.290 180 T C -0.379 174.251 174.700 -0.117 0.000 0.985 180 T CA -0.335 61.663 62.100 -0.170 0.000 0.955 180 T CB 0.415 69.211 68.868 -0.119 0.000 0.930 180 T HN 0.561 nan 8.240 nan 0.000 0.451 181 L N 0.749 121.914 121.223 -0.096 0.000 2.376 181 L HA 0.801 5.141 4.340 0.000 0.000 0.258 181 L C 0.494 177.367 176.870 0.004 0.000 1.013 181 L CA -1.458 53.373 54.840 -0.016 0.000 0.822 181 L CB 1.463 43.556 42.059 0.057 0.000 1.388 181 L HN 0.520 nan 8.230 nan 0.000 0.413 182 T N -2.809 111.770 114.554 0.042 0.000 2.802 182 T HA 0.110 4.460 4.350 0.000 0.000 0.305 182 T C 0.876 175.637 174.700 0.102 0.000 1.053 182 T CA -0.147 61.982 62.100 0.049 0.000 1.058 182 T CB 1.280 70.177 68.868 0.049 0.000 0.988 182 T HN 0.893 nan 8.240 nan 0.000 0.539 183 K N 0.560 121.016 120.400 0.093 0.000 2.103 183 K HA -0.193 4.127 4.320 0.000 0.000 0.207 183 K C 1.444 178.147 176.600 0.171 0.000 1.048 183 K CA 2.016 58.395 56.287 0.154 0.000 0.930 183 K CB -0.370 32.193 32.500 0.104 0.000 0.716 183 K HN 0.693 nan 8.250 nan 0.000 0.444 184 D N 0.374 120.841 120.400 0.111 0.000 2.088 184 D HA -0.202 4.438 4.640 0.000 0.000 0.191 184 D C 1.778 178.146 176.300 0.112 0.000 0.992 184 D CA 1.590 55.641 54.000 0.086 0.000 0.831 184 D CB -0.194 40.641 40.800 0.057 0.000 0.973 184 D HN 0.280 nan 8.370 nan 0.000 0.447 185 E N -0.807 119.478 120.200 0.143 0.000 2.171 185 E HA -0.245 4.105 4.350 0.000 0.000 0.197 185 E C 1.827 178.630 176.600 0.339 0.000 0.997 185 E CA 0.899 57.421 56.400 0.203 0.000 0.810 185 E CB -0.283 29.524 29.700 0.179 0.000 0.738 185 E HN 0.437 nan 8.360 nan 0.000 0.467 186 Y N 0.797 121.207 120.300 0.182 0.000 2.337 186 Y HA -0.000 4.550 4.550 0.000 0.000 0.293 186 Y C 1.635 177.675 175.900 0.233 0.000 1.123 186 Y CA 1.316 59.561 58.100 0.242 0.000 1.201 186 Y CB 0.175 38.698 38.460 0.104 0.000 1.011 186 Y HN 0.018 nan 8.280 nan 0.000 0.545 187 E N 0.902 121.119 120.200 0.030 0.000 2.208 187 E HA -0.118 4.232 4.350 0.000 0.000 0.193 187 E C 1.052 177.591 176.600 -0.103 0.000 0.988 187 E CA 0.886 57.231 56.400 -0.091 0.000 0.828 187 E CB -0.237 29.456 29.700 -0.011 0.000 0.763 187 E HN 0.650 nan 8.360 nan 0.000 0.478 188 R N 0.796 121.236 120.500 -0.099 0.000 3.351 188 R HA 0.227 4.567 4.340 0.000 0.000 0.296 188 R C -0.159 175.827 176.300 -0.524 0.000 1.427 188 R CA -0.051 55.900 56.100 -0.248 0.000 1.257 188 R CB -0.051 30.099 30.300 -0.250 0.000 1.378 188 R HN -0.038 nan 8.270 nan 0.000 0.610 189 H N -0.551 118.465 119.070 -0.090 0.000 3.046 189 H HA 0.149 4.705 4.556 0.000 0.000 0.361 189 H C -0.473 174.758 175.328 -0.162 0.000 1.235 189 H CA -0.877 55.083 56.048 -0.148 0.000 1.146 189 H CB 2.023 31.663 29.762 -0.204 0.000 1.859 189 H HN 0.025 nan 8.280 nan 0.000 0.548 190 N N 0.843 119.506 118.700 -0.061 0.000 2.358 190 N HA -0.056 4.685 4.740 0.000 0.000 0.209 190 N C 0.175 175.609 175.510 -0.127 0.000 1.033 190 N CA 0.728 53.731 53.050 -0.078 0.000 1.021 190 N CB 0.172 38.616 38.487 -0.070 0.000 1.244 190 N HN 0.557 nan 8.380 nan 0.000 0.523 191 S N -0.573 115.000 115.700 -0.212 0.000 2.578 191 S HA 0.508 4.978 4.470 0.000 0.000 0.283 191 S C -1.073 173.271 174.600 -0.427 0.000 1.195 191 S CA -0.589 57.459 58.200 -0.255 0.000 1.050 191 S CB 1.009 64.115 63.200 -0.157 0.000 1.012 191 S HN 0.256 nan 8.310 nan 0.000 0.511 192 Y N 0.350 120.400 120.300 -0.416 0.000 2.376 192 Y HA 0.547 5.097 4.550 0.000 0.000 0.340 192 Y C 0.432 176.283 175.900 -0.082 0.000 0.965 192 Y CA -0.600 57.383 58.100 -0.193 0.000 1.078 192 Y CB 2.492 40.839 38.460 -0.187 0.000 1.193 192 Y HN 0.731 nan 8.280 nan 0.000 0.452 193 T N 2.129 116.760 114.554 0.127 0.000 2.863 193 T HA 0.399 4.749 4.350 0.000 0.000 0.285 193 T C -1.350 173.221 174.700 -0.214 0.000 1.009 193 T CA -0.578 61.514 62.100 -0.013 0.000 0.989 193 T CB 1.388 70.223 68.868 -0.054 0.000 1.004 193 T HN 0.725 nan 8.240 nan 0.000 0.455 194 c N 3.493 121.873 118.600 -0.367 0.000 2.322 194 c HA 0.564 5.135 4.570 0.000 0.000 0.324 194 c C -0.528 173.335 174.090 -0.378 0.000 1.249 194 c CA -0.469 55.451 56.329 -0.682 0.000 1.453 194 c CB -0.543 41.543 42.510 -0.707 0.000 2.145 194 c HN 0.914 nan 8.230 nan 0.000 0.466 195 E N 3.853 123.844 120.200 -0.349 0.000 2.176 195 E HA 0.600 4.950 4.350 0.000 0.000 0.267 195 E C -0.697 175.798 176.600 -0.175 0.000 0.893 195 E CA -0.315 55.965 56.400 -0.200 0.000 0.761 195 E CB 1.941 31.558 29.700 -0.138 0.000 1.133 195 E HN 0.787 nan 8.360 nan 0.000 0.409 196 A N 2.727 125.467 122.820 -0.133 0.000 2.287 196 A HA 0.467 4.787 4.320 0.000 0.000 0.317 196 A C -0.338 177.203 177.584 -0.072 0.000 1.220 196 A CA -0.634 51.333 52.037 -0.116 0.000 0.835 196 A CB 0.838 19.757 19.000 -0.136 0.000 1.180 196 A HN 0.481 nan 8.150 nan 0.000 0.500 197 T N 3.482 118.004 114.554 -0.053 0.000 2.743 197 T HA 0.499 4.849 4.350 0.000 0.000 0.292 197 T C -0.487 174.222 174.700 0.015 0.000 0.972 197 T CA -0.034 62.054 62.100 -0.020 0.000 0.967 197 T CB 0.184 69.037 68.868 -0.026 0.000 0.926 197 T HN 0.710 nan 8.240 nan 0.000 0.459 198 H N 1.838 120.854 119.070 -0.091 0.000 2.961 198 H HA 0.302 4.858 4.556 0.000 0.000 0.371 198 H C 0.764 176.065 175.328 -0.045 0.000 1.190 198 H CA -0.728 55.265 56.048 -0.092 0.000 1.138 198 H CB 1.994 31.681 29.762 -0.124 0.000 1.816 198 H HN 0.605 nan 8.280 nan 0.000 0.551 199 K N 1.147 121.225 120.400 -0.537 0.000 2.218 199 K HA -0.136 4.184 4.320 0.000 0.000 0.205 199 K C 1.108 177.678 176.600 -0.050 0.000 1.046 199 K CA 2.175 58.285 56.287 -0.295 0.000 0.933 199 K CB -0.006 32.257 32.500 -0.395 0.000 0.728 199 K HN 0.620 nan 8.250 nan 0.000 0.454 200 T N -2.376 112.289 114.554 0.185 0.000 3.118 200 T HA 0.016 4.366 4.350 0.000 0.000 0.260 200 T C 0.708 175.480 174.700 0.119 0.000 1.139 200 T CA 0.237 62.462 62.100 0.209 0.000 1.085 200 T CB 0.157 69.211 68.868 0.309 0.000 0.934 200 T HN 0.089 nan 8.240 nan 0.000 0.518 201 S N 0.604 116.359 115.700 0.093 0.000 2.614 201 S HA 0.424 4.894 4.470 0.000 0.000 0.275 201 S C 1.044 175.659 174.600 0.024 0.000 1.161 201 S CA -0.098 58.132 58.200 0.051 0.000 0.969 201 S CB 1.629 64.858 63.200 0.048 0.000 1.059 201 S HN 0.373 nan 8.310 nan 0.000 0.482 202 T N 1.489 116.051 114.554 0.013 0.000 2.915 202 T HA 0.075 4.425 4.350 0.000 0.000 0.269 202 T C 0.765 175.465 174.700 -0.001 0.000 1.071 202 T CA 0.814 62.915 62.100 0.002 0.000 1.132 202 T CB -0.238 68.631 68.868 0.001 0.000 0.878 202 T HN 0.419 nan 8.240 nan 0.000 0.479 203 S N 3.337 119.039 115.700 0.002 0.000 2.541 203 S HA 0.528 4.998 4.470 0.000 0.000 0.283 203 S C -2.475 172.121 174.600 -0.006 0.000 1.196 203 S CA -1.280 56.918 58.200 -0.004 0.000 1.062 203 S CB 1.467 64.665 63.200 -0.003 0.000 1.009 203 S HN 0.381 nan 8.310 nan 0.000 0.502 204 P HA 0.321 nan 4.420 nan 0.000 0.278 204 P C -0.945 176.336 177.300 -0.032 0.000 1.238 204 P CA -0.367 62.718 63.100 -0.026 0.000 0.794 204 P CB 0.584 32.262 31.700 -0.037 0.000 0.955 205 I N 2.949 123.495 120.570 -0.040 0.000 2.325 205 I HA 0.201 4.371 4.170 0.000 0.000 0.291 205 I C 0.772 176.849 176.117 -0.067 0.000 1.019 205 I CA -0.701 60.572 61.300 -0.044 0.000 1.302 205 I CB 1.340 39.315 38.000 -0.041 0.000 1.401 205 I HN 0.172 nan 8.210 nan 0.000 0.485 206 V N 4.646 124.522 119.914 -0.063 0.000 2.864 206 V HA 0.705 4.825 4.120 0.000 0.000 0.314 206 V C -0.754 175.295 176.094 -0.074 0.000 1.073 206 V CA -0.673 61.577 62.300 -0.084 0.000 0.956 206 V CB 2.215 33.993 31.823 -0.076 0.000 1.023 206 V HN 0.548 nan 8.190 nan 0.000 0.435 207 K N 2.322 122.667 120.400 -0.092 0.000 2.468 207 K HA 0.766 5.086 4.320 0.000 0.000 0.252 207 K C -1.132 175.448 176.600 -0.034 0.000 0.932 207 K CA -0.347 55.901 56.287 -0.064 0.000 0.794 207 K CB 2.231 34.678 32.500 -0.088 0.000 1.241 207 K HN 0.976 nan 8.250 nan 0.000 0.428 208 S N 1.372 117.084 115.700 0.021 0.000 2.618 208 S HA 0.793 5.263 4.470 0.000 0.000 0.277 208 S C -1.236 173.470 174.600 0.176 0.000 1.138 208 S CA -0.915 57.326 58.200 0.067 0.000 0.844 208 S CB 1.399 64.599 63.200 -0.000 0.000 1.127 208 S HN 0.538 nan 8.310 nan 0.000 0.474 209 F N -0.506 119.494 119.950 0.083 0.000 2.654 209 F HA 0.717 5.244 4.527 0.000 0.000 0.308 209 F C -1.758 174.134 175.800 0.152 0.000 1.108 209 F CA -0.861 57.190 58.000 0.085 0.000 0.957 209 F CB 1.201 40.239 39.000 0.064 0.000 1.309 209 F HN 0.407 nan 8.300 nan 0.000 0.446 210 N N 2.350 121.137 118.700 0.145 0.000 2.314 210 N HA 0.329 5.069 4.740 0.000 0.000 0.294 210 N C -1.348 174.317 175.510 0.259 0.000 1.029 210 N CA -0.901 52.180 53.050 0.052 0.000 0.845 210 N CB 2.447 40.958 38.487 0.041 0.000 1.321 210 N HN 0.835 nan 8.380 nan 0.000 0.481 211 R N 1.285 121.930 120.500 0.241 0.000 2.248 211 R HA 0.275 4.615 4.340 0.000 0.000 0.337 211 R C -0.290 176.085 176.300 0.125 0.000 1.085 211 R CA -0.572 55.692 56.100 0.274 0.000 0.934 211 R CB -0.093 30.342 30.300 0.225 0.000 1.034 211 R HN 0.322 nan 8.270 nan 0.000 0.465 212 N N 0.000 118.771 118.700 0.119 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.091 53.050 0.068 0.000 0.885 212 N CB 0.000 38.526 38.487 0.065 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667