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 2dwd_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 -0.016 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 2 I N 1.535 122.087 120.570 -0.030 0.000 2.517 2 I HA 0.110 4.280 4.170 0.000 0.000 0.285 2 I C -0.149 175.944 176.117 -0.041 0.000 1.106 2 I CA -0.310 60.970 61.300 -0.032 0.000 1.402 2 I CB 0.299 38.271 38.000 -0.048 0.000 1.399 2 I HN 0.226 nan 8.210 nan 0.000 0.535 3 L N 8.619 129.831 121.223 -0.019 0.000 2.292 3 L HA 0.395 4.735 4.340 0.000 0.000 0.284 3 L C -0.803 176.059 176.870 -0.013 0.000 1.065 3 L CA -0.161 54.672 54.840 -0.011 0.000 0.806 3 L CB 0.860 42.922 42.059 0.005 0.000 1.175 3 L HN 0.335 nan 8.230 nan 0.000 0.431 4 L N 4.870 126.083 121.223 -0.017 0.000 2.305 4 L HA 0.512 4.852 4.340 0.000 0.000 0.284 4 L C -0.020 176.860 176.870 0.017 0.000 1.013 4 L CA -0.050 54.776 54.840 -0.023 0.000 0.819 4 L CB 1.335 43.347 42.059 -0.078 0.000 1.227 4 L HN 0.616 nan 8.230 nan 0.000 0.417 5 T N 3.521 118.097 114.554 0.037 0.000 2.749 5 T HA 0.395 4.745 4.350 0.000 0.000 0.287 5 T C 0.063 174.811 174.700 0.080 0.000 0.970 5 T CA -0.447 61.687 62.100 0.056 0.000 0.980 5 T CB 0.831 69.733 68.868 0.056 0.000 0.924 5 T HN 0.378 nan 8.240 nan 0.000 0.456 6 Q N 2.507 122.360 119.800 0.088 0.000 2.509 6 Q HA 0.294 4.634 4.340 0.000 0.000 0.230 6 Q C 1.094 177.167 176.000 0.121 0.000 1.089 6 Q CA -0.330 55.551 55.803 0.131 0.000 0.901 6 Q CB 1.107 29.925 28.738 0.134 0.000 1.208 6 Q HN 0.813 nan 8.270 nan 0.000 0.529 7 S N 3.779 119.551 115.700 0.121 0.000 2.100 7 S HA -0.157 4.313 4.470 0.000 0.000 0.516 7 S C -1.411 173.233 174.600 0.072 0.000 0.932 7 S CA 1.202 59.455 58.200 0.088 0.000 3.200 7 S CB -0.645 62.607 63.200 0.087 0.000 2.242 7 S HN 0.605 nan 8.310 nan 0.000 0.513 8 P HA 0.437 nan 4.420 nan 0.000 0.288 8 P C -0.227 177.115 177.300 0.071 0.000 1.267 8 P CA 0.135 63.264 63.100 0.048 0.000 0.815 8 P CB 1.506 33.219 31.700 0.021 0.000 0.989 9 A N 3.970 126.826 122.820 0.061 0.000 2.015 9 A HA 0.049 4.369 4.320 0.000 0.000 0.219 9 A C 1.135 178.768 177.584 0.082 0.000 1.163 9 A CA 0.972 53.049 52.037 0.067 0.000 0.646 9 A CB -0.547 18.483 19.000 0.049 0.000 0.806 9 A HN 0.600 nan 8.150 nan 0.000 0.448 10 I N -0.870 119.742 120.570 0.070 0.000 2.647 10 I HA 0.451 4.621 4.170 0.000 0.000 0.295 10 I C -1.490 174.652 176.117 0.043 0.000 1.078 10 I CA -0.872 60.474 61.300 0.077 0.000 1.048 10 I CB 2.199 40.239 38.000 0.067 0.000 1.239 10 I HN -0.043 nan 8.210 nan 0.000 0.421 11 L N 3.982 125.226 121.223 0.034 0.000 2.376 11 L HA 0.467 4.807 4.340 0.000 0.000 0.275 11 L C -0.540 176.315 176.870 -0.025 0.000 0.987 11 L CA -0.086 54.722 54.840 -0.054 0.000 0.828 11 L CB 1.851 43.778 42.059 -0.219 0.000 1.249 11 L HN 0.505 nan 8.230 nan 0.000 0.409 12 S N 3.228 118.915 115.700 -0.021 0.000 2.442 12 S HA 0.790 5.260 4.470 0.000 0.000 0.297 12 S C -0.622 173.963 174.600 -0.025 0.000 1.131 12 S CA -0.513 57.693 58.200 0.010 0.000 1.092 12 S CB 1.721 64.941 63.200 0.034 0.000 0.998 12 S HN 0.469 nan 8.310 nan 0.000 0.478 13 V N 2.723 122.626 119.914 -0.018 0.000 3.007 13 V HA 0.654 4.774 4.120 0.000 0.000 0.311 13 V C -0.483 175.595 176.094 -0.027 0.000 1.120 13 V CA -0.516 61.757 62.300 -0.044 0.000 0.980 13 V CB 2.495 34.267 31.823 -0.085 0.000 1.033 13 V HN 0.798 nan 8.190 nan 0.000 0.429 14 S N 5.274 120.952 115.700 -0.037 0.000 2.586 14 S HA 0.531 5.001 4.470 0.000 0.000 0.274 14 S C -2.673 171.898 174.600 -0.048 0.000 1.281 14 S CA -0.825 57.352 58.200 -0.038 0.000 1.035 14 S CB 1.349 64.528 63.200 -0.034 0.000 0.962 14 S HN 0.772 nan 8.310 nan 0.000 0.512 15 P HA 0.015 nan 4.420 nan 0.000 0.259 15 P C 0.916 178.185 177.300 -0.051 0.000 1.155 15 P CA 1.365 64.432 63.100 -0.054 0.000 0.759 15 P CB -0.032 31.632 31.700 -0.061 0.000 0.753 16 G N 1.416 110.184 108.800 -0.054 0.000 2.212 16 G HA2 -0.259 3.701 3.960 0.000 0.000 0.266 16 G HA3 -0.259 3.701 3.960 0.000 0.000 0.266 16 G C 0.448 175.309 174.900 -0.065 0.000 0.978 16 G CA -0.096 44.969 45.100 -0.058 0.000 0.632 16 G HN 0.544 nan 8.290 nan 0.000 0.537 17 E N 0.153 120.313 120.200 -0.068 0.000 2.376 17 E HA 0.467 4.817 4.350 0.000 0.000 0.254 17 E C 0.794 177.337 176.600 -0.096 0.000 1.213 17 E CA -0.579 55.777 56.400 -0.074 0.000 0.945 17 E CB 0.616 30.274 29.700 -0.069 0.000 1.057 17 E HN 0.431 nan 8.360 nan 0.000 0.479 18 R N 0.396 120.836 120.500 -0.100 0.000 2.349 18 R HA 0.406 4.746 4.340 0.000 0.000 0.299 18 R C -1.135 175.074 176.300 -0.151 0.000 1.027 18 R CA -0.414 55.612 56.100 -0.122 0.000 0.958 18 R CB 0.989 31.227 30.300 -0.104 0.000 1.047 18 R HN 0.196 nan 8.270 nan 0.000 0.468 19 V N 3.148 122.947 119.914 -0.193 0.000 2.789 19 V HA 0.634 4.754 4.120 0.000 0.000 0.311 19 V C -1.349 174.553 176.094 -0.320 0.000 1.073 19 V CA -0.367 61.760 62.300 -0.288 0.000 0.921 19 V CB 2.612 34.216 31.823 -0.365 0.000 1.009 19 V HN 0.940 nan 8.190 nan 0.000 0.426 20 S N 5.704 121.169 115.700 -0.391 0.000 2.532 20 S HA 0.723 5.193 4.470 0.000 0.000 0.299 20 S C -1.198 173.173 174.600 -0.381 0.000 1.105 20 S CA -0.249 57.784 58.200 -0.279 0.000 1.018 20 S CB 1.268 64.380 63.200 -0.148 0.000 1.021 20 S HN 0.530 nan 8.310 nan 0.000 0.483 21 F N 1.827 121.658 119.950 -0.198 0.000 2.420 21 F HA 0.555 5.082 4.527 0.000 0.000 0.342 21 F C 0.877 176.744 175.800 0.112 0.000 1.113 21 F CA -0.627 57.328 58.000 -0.074 0.000 1.059 21 F CB 1.537 40.446 39.000 -0.152 0.000 1.128 21 F HN 0.459 nan 8.300 nan 0.000 0.475 22 S N 2.604 118.520 115.700 0.360 0.000 2.541 22 S HA 0.616 5.086 4.470 0.000 0.000 0.283 22 S C -0.974 173.894 174.600 0.447 0.000 1.196 22 S CA -0.460 57.954 58.200 0.357 0.000 1.062 22 S CB 1.104 64.416 63.200 0.185 0.000 1.009 22 S HN 0.875 nan 8.310 nan 0.000 0.502 23 c N 6.263 125.118 118.600 0.425 0.000 2.522 23 c HA 0.642 5.212 4.570 0.000 0.000 0.344 23 c C -0.531 173.715 174.090 0.260 0.000 1.104 23 c CA -0.643 55.834 56.329 0.247 0.000 1.317 23 c CB -0.027 42.480 42.510 -0.004 0.000 1.896 23 c HN 1.100 nan 8.230 nan 0.000 0.443 24 R N 4.340 124.942 120.500 0.170 0.000 2.407 24 R HA 0.762 5.102 4.340 0.000 0.000 0.303 24 R C -0.240 176.134 176.300 0.124 0.000 0.981 24 R CA -0.073 56.126 56.100 0.164 0.000 0.905 24 R CB 1.401 31.765 30.300 0.106 0.000 1.099 24 R HN 0.887 nan 8.270 nan 0.000 0.459 25 A N 2.309 125.228 122.820 0.164 0.000 2.305 25 A HA 0.242 4.563 4.320 0.000 0.000 0.322 25 A C 0.843 178.470 177.584 0.072 0.000 1.187 25 A CA -0.463 51.633 52.037 0.098 0.000 0.825 25 A CB 1.153 20.238 19.000 0.142 0.000 1.164 25 A HN 0.978 nan 8.150 nan 0.000 0.498 26 S N 1.037 116.761 115.700 0.039 0.000 2.537 26 S HA -0.028 4.442 4.470 0.000 0.000 0.240 26 S C 0.590 175.212 174.600 0.036 0.000 0.981 26 S CA 1.107 59.327 58.200 0.033 0.000 0.948 26 S CB -0.558 62.655 63.200 0.021 0.000 0.759 26 S HN 1.033 nan 8.310 nan 0.000 0.531 27 Q N -0.735 119.092 119.800 0.045 0.000 2.630 27 Q HA 0.470 4.810 4.340 0.000 0.000 0.295 27 Q C -1.420 174.620 176.000 0.066 0.000 0.944 27 Q CA -0.844 54.987 55.803 0.046 0.000 0.766 27 Q CB 0.803 29.562 28.738 0.036 0.000 1.471 27 Q HN -0.024 nan 8.270 nan 0.000 0.416 28 S N 0.755 116.492 115.700 0.061 0.000 2.498 28 S HA 0.307 4.777 4.470 0.000 0.000 0.281 28 S C 0.569 175.223 174.600 0.090 0.000 1.265 28 S CA -0.363 57.884 58.200 0.078 0.000 1.071 28 S CB -0.455 62.778 63.200 0.054 0.000 0.894 28 S HN 0.474 nan 8.310 nan 0.000 0.491 29 I N 2.528 123.183 120.570 0.141 0.000 3.658 29 I HA 0.506 4.676 4.170 0.000 0.000 0.328 29 I C 0.923 177.122 176.117 0.137 0.000 1.567 29 I CA -0.448 60.914 61.300 0.103 0.000 1.078 29 I CB -0.407 37.605 38.000 0.020 0.000 1.267 29 I HN 0.793 nan 8.210 nan 0.000 0.495 30 G N 3.027 111.928 108.800 0.168 0.000 2.596 30 G HA2 -0.393 3.567 3.960 0.000 0.000 0.304 30 G HA3 -0.393 3.567 3.960 0.000 0.000 0.304 30 G C 0.589 175.663 174.900 0.289 0.000 1.189 30 G CA 1.081 46.283 45.100 0.171 0.000 0.986 30 G HN 0.834 nan 8.290 nan 0.000 0.548 31 T N -2.962 111.736 114.554 0.240 0.000 3.393 31 T HA 0.467 4.817 4.350 0.000 0.000 0.298 31 T C -0.136 174.605 174.700 0.069 0.000 1.004 31 T CA 0.771 63.049 62.100 0.296 0.000 0.956 31 T CB 0.684 69.717 68.868 0.276 0.000 1.182 31 T HN 0.307 nan 8.240 nan 0.000 0.497 32 D N 1.797 122.135 120.400 -0.104 0.000 3.032 32 D HA 0.352 4.992 4.640 0.000 0.000 0.241 32 D C -0.467 175.297 176.300 -0.894 0.000 1.196 32 D CA -0.168 53.595 54.000 -0.396 0.000 0.927 32 D CB 0.028 40.716 40.800 -0.186 0.000 1.129 32 D HN 0.410 nan 8.370 nan 0.000 0.458 33 I N 0.906 120.858 120.570 -1.031 0.000 2.509 33 I HA 0.210 4.380 4.170 0.000 0.000 0.293 33 I C -0.869 174.601 176.117 -1.077 0.000 1.020 33 I CA -0.711 59.901 61.300 -1.147 0.000 1.088 33 I CB 1.308 38.494 38.000 -1.356 0.000 1.267 33 I HN 0.041 nan 8.210 nan 0.000 0.430 34 H N 4.822 123.570 119.070 -0.537 0.000 2.600 34 H HA 0.311 4.867 4.556 0.000 0.000 0.357 34 H C -1.603 173.454 175.328 -0.451 0.000 1.106 34 H CA -0.588 55.208 56.048 -0.419 0.000 1.193 34 H CB 0.981 30.491 29.762 -0.420 0.000 1.594 34 H HN 0.517 nan 8.280 nan 0.000 0.526 35 W N 2.078 123.233 121.300 -0.242 0.000 2.469 35 W HA 0.418 5.078 4.660 0.000 0.000 0.320 35 W C -0.656 175.590 176.519 -0.455 0.000 1.086 35 W CA -0.429 56.808 57.345 -0.181 0.000 1.211 35 W CB 0.812 30.235 29.460 -0.062 0.000 1.298 35 W HN 0.418 nan 8.180 nan 0.000 0.525 36 Y N 1.115 121.605 120.300 0.316 0.000 2.485 36 Y HA 0.357 4.907 4.550 0.000 0.000 0.345 36 Y C 0.050 176.014 175.900 0.106 0.000 0.998 36 Y CA -1.407 56.794 58.100 0.169 0.000 1.059 36 Y CB 1.905 40.445 38.460 0.133 0.000 1.234 36 Y HN 0.315 nan 8.280 nan 0.000 0.461 37 Q N 2.698 122.529 119.800 0.052 0.000 2.309 37 Q HA 0.456 4.796 4.340 0.000 0.000 0.264 37 Q C -1.580 174.336 176.000 -0.140 0.000 1.008 37 Q CA -0.877 54.766 55.803 -0.267 0.000 0.853 37 Q CB 2.064 30.574 28.738 -0.380 0.000 1.314 37 Q HN 0.833 nan 8.270 nan 0.000 0.448 38 Q N 3.681 123.370 119.800 -0.185 0.000 2.269 38 Q HA 0.361 4.701 4.340 0.000 0.000 0.263 38 Q C -1.355 174.589 176.000 -0.094 0.000 0.983 38 Q CA -0.469 55.287 55.803 -0.078 0.000 0.777 38 Q CB 1.524 30.273 28.738 0.019 0.000 1.273 38 Q HN 0.670 nan 8.270 nan 0.000 0.440 39 R N 1.008 121.460 120.500 -0.079 0.000 2.546 39 R HA 0.413 4.753 4.340 0.000 0.000 0.266 39 R C -0.187 176.093 176.300 -0.033 0.000 1.086 39 R CA -0.612 55.455 56.100 -0.055 0.000 1.160 39 R CB 0.711 30.984 30.300 -0.046 0.000 1.138 39 R HN 0.510 nan 8.270 nan 0.000 0.567 40 T N 2.956 117.496 114.554 -0.023 0.000 2.905 40 T HA -0.049 4.301 4.350 0.000 0.000 0.299 40 T C 0.504 175.191 174.700 -0.021 0.000 1.024 40 T CA 0.315 62.406 62.100 -0.015 0.000 1.151 40 T CB -0.112 68.747 68.868 -0.014 0.000 0.987 40 T HN 0.650 nan 8.240 nan 0.000 0.535 41 N N 0.093 118.782 118.700 -0.019 0.000 2.714 41 N HA -0.140 4.600 4.740 0.000 0.000 0.250 41 N C 0.274 175.765 175.510 -0.033 0.000 1.117 41 N CA 1.220 54.255 53.050 -0.025 0.000 0.719 41 N CB -1.326 37.148 38.487 -0.023 0.000 1.081 41 N HN 0.843 nan 8.380 nan 0.000 0.557 42 G N -1.210 107.568 108.800 -0.038 0.000 2.568 42 G HA2 0.664 4.624 3.960 0.000 0.000 0.313 42 G HA3 0.664 4.624 3.960 0.000 0.000 0.313 42 G C -0.450 174.415 174.900 -0.058 0.000 1.227 42 G CA -0.224 44.850 45.100 -0.044 0.000 0.979 42 G HN 0.064 nan 8.290 nan 0.000 0.486 43 S N 0.430 116.095 115.700 -0.059 0.000 2.646 43 S HA 0.568 5.038 4.470 0.000 0.000 0.276 43 S C -2.343 172.213 174.600 -0.073 0.000 1.222 43 S CA -0.674 57.481 58.200 -0.075 0.000 1.014 43 S CB 1.588 64.752 63.200 -0.060 0.000 0.991 43 S HN 0.358 nan 8.310 nan 0.000 0.533 44 P HA 0.371 nan 4.420 nan 0.000 0.271 44 P C -0.782 176.545 177.300 0.045 0.000 1.218 44 P CA -0.285 62.784 63.100 -0.051 0.000 0.780 44 P CB 0.458 32.049 31.700 -0.182 0.000 0.901 45 R N 2.700 123.253 120.500 0.088 0.000 2.480 45 R HA 0.456 4.796 4.340 0.000 0.000 0.306 45 R C -1.267 175.077 176.300 0.073 0.000 0.958 45 R CA -0.915 55.220 56.100 0.058 0.000 0.861 45 R CB 0.385 30.664 30.300 -0.035 0.000 1.171 45 R HN 0.300 nan 8.270 nan 0.000 0.445 46 L N 5.660 126.911 121.223 0.047 0.000 2.477 46 L HA 0.161 4.501 4.340 0.000 0.000 0.272 46 L C -0.327 176.432 176.870 -0.186 0.000 1.157 46 L CA 0.749 55.481 54.840 -0.179 0.000 0.889 46 L CB 0.404 42.382 42.059 -0.134 0.000 1.158 46 L HN 0.923 nan 8.230 nan 0.000 0.473 47 L N 5.341 126.430 121.223 -0.224 0.000 2.349 47 L HA 0.298 4.638 4.340 0.000 0.000 0.200 47 L C 0.073 176.880 176.870 -0.105 0.000 1.064 47 L CA 0.134 54.851 54.840 -0.205 0.000 0.821 47 L CB 0.164 42.072 42.059 -0.252 0.000 1.027 47 L HN 0.460 nan 8.230 nan 0.000 0.476 48 I N 0.668 121.218 120.570 -0.033 0.000 2.619 48 I HA 0.246 4.416 4.170 0.000 0.000 0.292 48 I C -0.813 175.348 176.117 0.075 0.000 1.100 48 I CA -0.462 60.877 61.300 0.066 0.000 1.043 48 I CB 2.125 40.219 38.000 0.158 0.000 1.239 48 I HN 0.146 nan 8.210 nan 0.000 0.420 49 K N 4.278 124.743 120.400 0.110 0.000 2.259 49 K HA 0.550 4.870 4.320 0.000 0.000 0.249 49 K C -1.045 175.743 176.600 0.313 0.000 0.942 49 K CA -0.646 55.743 56.287 0.169 0.000 0.816 49 K CB 1.575 34.109 32.500 0.057 0.000 1.155 49 K HN 0.434 nan 8.250 nan 0.000 0.428 50 Y N 1.236 121.759 120.300 0.371 0.000 3.168 50 Y HA -0.357 4.193 4.550 0.000 0.000 0.207 50 Y C 1.076 177.036 175.900 0.099 0.000 1.280 50 Y CA 0.995 59.168 58.100 0.123 0.000 1.235 50 Y CB -2.171 36.367 38.460 0.129 0.000 1.370 50 Y HN 1.087 nan 8.280 nan 0.000 0.537 51 A N -1.460 121.447 122.820 0.144 0.000 2.066 51 A HA -0.429 3.891 4.320 0.000 0.000 0.231 51 A C 1.724 179.483 177.584 0.293 0.000 0.465 51 A CA 2.897 55.106 52.037 0.286 0.000 1.110 51 A CB -2.105 17.123 19.000 0.380 0.000 1.434 51 A HN 1.644 nan 8.150 nan 0.000 0.706 52 S N -0.894 114.943 115.700 0.229 0.000 2.787 52 S HA 0.354 4.824 4.470 0.000 0.000 0.255 52 S C -0.027 174.656 174.600 0.138 0.000 1.051 52 S CA 0.498 58.798 58.200 0.166 0.000 1.124 52 S CB 0.150 63.431 63.200 0.135 0.000 1.104 52 S HN 0.657 nan 8.310 nan 0.000 0.623 53 E N 3.485 123.784 120.200 0.165 0.000 2.299 53 E HA 0.281 4.631 4.350 0.000 0.000 0.272 53 E C -0.130 176.532 176.600 0.103 0.000 1.043 53 E CA -0.139 56.340 56.400 0.132 0.000 0.895 53 E CB 0.921 30.719 29.700 0.164 0.000 1.011 53 E HN 0.595 nan 8.360 nan 0.000 0.432 54 S N 3.308 119.054 115.700 0.075 0.000 2.585 54 S HA 0.317 4.787 4.470 0.000 0.000 0.273 54 S C 0.211 174.836 174.600 0.042 0.000 1.339 54 S CA -0.749 57.486 58.200 0.058 0.000 1.028 54 S CB 0.897 64.130 63.200 0.054 0.000 0.906 54 S HN 0.308 nan 8.310 nan 0.000 0.528 55 I N 2.383 122.967 120.570 0.023 0.000 2.404 55 I HA 0.308 4.478 4.170 0.000 0.000 0.293 55 I C 0.855 176.976 176.117 0.007 0.000 0.992 55 I CA -0.521 60.783 61.300 0.006 0.000 1.149 55 I CB 1.409 39.395 38.000 -0.023 0.000 1.315 55 I HN 0.978 nan 8.210 nan 0.000 0.446 56 S N 3.398 119.104 115.700 0.010 0.000 2.579 56 S HA 0.459 4.929 4.470 0.000 0.000 0.275 56 S C 1.122 175.724 174.600 0.005 0.000 1.345 56 S CA 0.338 58.545 58.200 0.012 0.000 1.031 56 S CB 1.170 64.376 63.200 0.012 0.000 0.892 56 S HN 1.356 nan 8.310 nan 0.000 0.529 57 G N 0.887 109.693 108.800 0.010 0.000 2.199 57 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 57 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 57 G C -0.047 174.855 174.900 0.003 0.000 0.982 57 G CA 0.200 45.303 45.100 0.005 0.000 0.632 57 G HN 0.703 nan 8.290 nan 0.000 0.529 58 I N 1.601 122.175 120.570 0.006 0.000 2.404 58 I HA 0.381 4.551 4.170 0.000 0.000 0.293 58 I C -1.857 174.312 176.117 0.087 0.000 0.992 58 I CA -2.916 58.386 61.300 0.004 0.000 1.149 58 I CB 1.017 38.984 38.000 -0.056 0.000 1.315 58 I HN -0.166 nan 8.210 nan 0.000 0.446 59 P HA 0.010 nan 4.420 nan 0.000 0.266 59 P C 0.842 178.267 177.300 0.209 0.000 1.193 59 P CA 0.149 63.374 63.100 0.208 0.000 0.770 59 P CB 0.482 32.360 31.700 0.296 0.000 0.836 60 S N 2.197 117.964 115.700 0.112 0.000 2.555 60 S HA -0.107 4.363 4.470 0.000 0.000 0.230 60 S C 1.696 176.325 174.600 0.048 0.000 0.978 60 S CA 0.189 58.435 58.200 0.077 0.000 0.934 60 S CB -0.472 62.752 63.200 0.041 0.000 0.766 60 S HN 0.433 nan 8.310 nan 0.000 0.533 61 R N 0.121 120.637 120.500 0.026 0.000 2.148 61 R HA 0.075 4.415 4.340 0.000 0.000 0.227 61 R C -0.568 175.595 176.300 -0.228 0.000 1.103 61 R CA 0.642 56.664 56.100 -0.130 0.000 0.983 61 R CB -0.105 30.065 30.300 -0.216 0.000 0.874 61 R HN 0.438 nan 8.270 nan 0.000 0.451 62 F N 0.556 120.491 119.950 -0.024 0.000 2.394 62 F HA 0.222 4.749 4.527 0.000 0.000 0.340 62 F C 0.350 176.118 175.800 -0.054 0.000 1.105 62 F CA -0.074 57.897 58.000 -0.049 0.000 1.124 62 F CB 1.757 40.737 39.000 -0.034 0.000 1.145 62 F HN -0.037 nan 8.300 nan 0.000 0.505 63 S N 1.481 117.231 115.700 0.084 0.000 2.547 63 S HA 0.874 5.344 4.470 0.000 0.000 0.270 63 S C -0.867 173.715 174.600 -0.030 0.000 1.150 63 S CA -0.705 57.514 58.200 0.033 0.000 0.850 63 S CB 1.570 64.776 63.200 0.010 0.000 1.118 63 S HN 0.971 nan 8.310 nan 0.000 0.461 64 G N 0.430 109.232 108.800 0.003 0.000 2.533 64 G HA2 0.817 4.777 3.960 0.000 0.000 0.304 64 G HA3 0.817 4.777 3.960 0.000 0.000 0.304 64 G C -0.659 174.297 174.900 0.093 0.000 1.263 64 G CA -0.370 44.733 45.100 0.005 0.000 0.964 64 G HN 1.780 nan 8.290 nan 0.000 0.479 65 S N -1.347 114.440 115.700 0.144 0.000 2.656 65 S HA 0.942 5.412 4.470 0.000 0.000 0.273 65 S C -0.051 174.647 174.600 0.163 0.000 1.168 65 S CA 0.194 58.472 58.200 0.130 0.000 0.817 65 S CB 1.542 64.775 63.200 0.056 0.000 1.146 65 S HN 2.712 nan 8.310 nan 0.000 0.475 66 G N -0.066 108.763 108.800 0.049 0.000 2.541 66 G HA2 0.455 4.415 3.960 0.000 0.000 0.686 66 G HA3 0.455 4.415 3.960 0.000 0.000 0.686 66 G C -0.521 174.251 174.900 -0.213 0.000 1.286 66 G CA 0.157 45.165 45.100 -0.154 0.000 0.894 66 G HN 2.532 nan 8.290 nan 0.000 0.575 67 S N -1.188 114.181 115.700 -0.553 0.000 2.597 67 S HA 0.938 5.408 4.470 0.000 0.000 0.274 67 S C 0.937 175.304 174.600 -0.389 0.000 1.132 67 S CA 0.738 58.762 58.200 -0.293 0.000 0.835 67 S CB 1.245 64.429 63.200 -0.026 0.000 1.092 67 S HN 3.229 nan 8.310 nan 0.000 0.457 68 G N 1.694 110.462 108.800 -0.054 0.000 3.127 68 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 68 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 68 G C 0.900 175.849 174.900 0.081 0.000 1.491 68 G CA 1.240 46.339 45.100 -0.001 0.000 1.029 68 G HN 2.261 nan 8.290 nan 0.000 0.582 69 T N -2.550 111.966 114.554 -0.063 0.000 2.955 69 T HA 0.373 4.723 4.350 0.000 0.000 0.251 69 T C 0.256 174.964 174.700 0.014 0.000 1.002 69 T CA 1.121 63.272 62.100 0.086 0.000 0.970 69 T CB 0.718 69.614 68.868 0.047 0.000 1.091 69 T HN 0.453 nan 8.240 nan 0.000 0.495 70 D N 1.061 121.254 120.400 -0.344 0.000 2.344 70 D HA 0.530 5.170 4.640 0.000 0.000 0.239 70 D C -1.478 174.451 176.300 -0.617 0.000 1.064 70 D CA -0.248 53.593 54.000 -0.266 0.000 0.829 70 D CB 1.412 42.131 40.800 -0.135 0.000 1.129 70 D HN 0.223 nan 8.370 nan 0.000 0.506 71 F N 0.284 120.315 119.950 0.134 0.000 2.563 71 F HA 0.389 4.916 4.527 0.000 0.000 0.316 71 F C 0.504 176.520 175.800 0.360 0.000 1.076 71 F CA -0.642 57.496 58.000 0.229 0.000 0.921 71 F CB 2.266 41.405 39.000 0.231 0.000 1.209 71 F HN -0.093 nan 8.300 nan 0.000 0.462 72 T N 3.340 118.164 114.554 0.451 0.000 2.881 72 T HA 0.520 4.870 4.350 0.000 0.000 0.290 72 T C -1.531 173.148 174.700 -0.036 0.000 1.000 72 T CA -0.456 61.793 62.100 0.248 0.000 0.978 72 T CB 1.653 70.577 68.868 0.092 0.000 0.997 72 T HN 0.469 nan 8.240 nan 0.000 0.443 73 L N 3.064 123.973 121.223 -0.524 0.000 2.287 73 L HA 0.745 5.085 4.340 0.000 0.000 0.287 73 L C -0.430 176.259 176.870 -0.301 0.000 1.022 73 L CA 0.203 54.491 54.840 -0.920 0.000 0.814 73 L CB 1.172 41.948 42.059 -2.138 0.000 1.217 73 L HN 0.559 nan 8.230 nan 0.000 0.420 74 S N 5.464 121.052 115.700 -0.187 0.000 2.532 74 S HA 0.701 5.171 4.470 0.000 0.000 0.301 74 S C -0.507 174.004 174.600 -0.149 0.000 1.083 74 S CA -0.468 57.664 58.200 -0.113 0.000 1.025 74 S CB 1.392 64.529 63.200 -0.105 0.000 1.056 74 S HN 0.537 nan 8.310 nan 0.000 0.494 75 I N 2.884 123.335 120.570 -0.199 0.000 2.411 75 I HA 0.292 4.462 4.170 0.000 0.000 0.284 75 I C -0.602 175.354 176.117 -0.269 0.000 1.012 75 I CA -0.603 60.466 61.300 -0.384 0.000 1.119 75 I CB 1.512 39.257 38.000 -0.425 0.000 1.261 75 I HN 0.460 nan 8.210 nan 0.000 0.448 76 N N 3.887 122.440 118.700 -0.245 0.000 2.411 76 N HA 0.160 4.900 4.740 0.000 0.000 0.259 76 N C -0.059 175.356 175.510 -0.158 0.000 1.103 76 N CA 0.683 53.636 53.050 -0.163 0.000 0.954 76 N CB 0.595 39.010 38.487 -0.120 0.000 1.085 76 N HN 0.582 nan 8.380 nan 0.000 0.485 77 S N 1.824 117.446 115.700 -0.129 0.000 3.734 77 S HA -0.140 4.330 4.470 0.000 0.000 0.531 77 S C -0.317 174.211 174.600 -0.120 0.000 0.757 77 S CA -0.251 57.886 58.200 -0.106 0.000 1.388 77 S CB -1.263 61.886 63.200 -0.084 0.000 0.878 77 S HN 0.334 nan 8.310 nan 0.000 0.735 78 V N 4.775 124.619 119.914 -0.116 0.000 2.763 78 V HA 0.389 4.510 4.120 0.000 0.000 0.306 78 V C 0.724 176.783 176.094 -0.058 0.000 1.059 78 V CA 1.059 63.300 62.300 -0.099 0.000 1.138 78 V CB 0.930 32.709 31.823 -0.074 0.000 0.940 78 V HN 0.830 nan 8.190 nan 0.000 0.489 79 E N 2.092 122.273 120.200 -0.032 0.000 2.416 79 E HA 0.474 4.824 4.350 0.000 0.000 0.273 79 E C 0.408 177.019 176.600 0.019 0.000 0.935 79 E CA -0.616 55.778 56.400 -0.011 0.000 0.784 79 E CB 1.638 31.332 29.700 -0.009 0.000 1.301 79 E HN 0.246 nan 8.360 nan 0.000 0.454 80 S N 0.538 116.243 115.700 0.009 0.000 2.392 80 S HA -0.309 4.161 4.470 0.000 0.000 0.232 80 S C 1.569 176.192 174.600 0.038 0.000 1.041 80 S CA 2.093 60.301 58.200 0.013 0.000 1.026 80 S CB -0.586 62.609 63.200 -0.009 0.000 0.845 80 S HN 0.757 nan 8.310 nan 0.000 0.465 81 E N 1.128 121.358 120.200 0.049 0.000 2.267 81 E HA -0.211 4.139 4.350 0.000 0.000 0.197 81 E C 0.661 177.337 176.600 0.126 0.000 0.998 81 E CA 1.388 57.830 56.400 0.070 0.000 0.830 81 E CB -0.260 29.485 29.700 0.075 0.000 0.751 81 E HN 0.370 nan 8.360 nan 0.000 0.491 82 D N 0.860 121.362 120.400 0.169 0.000 2.363 82 D HA 0.066 4.706 4.640 0.000 0.000 0.220 82 D C 0.457 176.946 176.300 0.315 0.000 0.994 82 D CA 0.313 54.494 54.000 0.303 0.000 0.890 82 D CB -0.014 40.943 40.800 0.262 0.000 0.906 82 D HN 0.316 nan 8.370 nan 0.000 0.530 83 I N 1.369 122.048 120.570 0.182 0.000 2.581 83 I HA 0.174 4.344 4.170 0.000 0.000 0.285 83 I C 0.661 176.850 176.117 0.120 0.000 1.129 83 I CA 0.124 61.520 61.300 0.161 0.000 1.397 83 I CB 0.284 38.324 38.000 0.067 0.000 1.399 83 I HN -0.089 nan 8.210 nan 0.000 0.537 84 A N 5.845 128.759 122.820 0.156 0.000 2.428 84 A HA 0.507 4.827 4.320 0.000 0.000 0.304 84 A C -1.462 176.110 177.584 -0.019 0.000 1.085 84 A CA -0.833 51.190 52.037 -0.022 0.000 0.605 84 A CB 0.913 19.776 19.000 -0.229 0.000 1.393 84 A HN 0.512 nan 8.150 nan 0.000 0.541 85 N N 0.102 118.716 118.700 -0.142 0.000 2.421 85 N HA 0.628 5.368 4.740 0.000 0.000 0.285 85 N C -1.884 173.452 175.510 -0.291 0.000 1.027 85 N CA 0.233 53.220 53.050 -0.105 0.000 0.918 85 N CB 0.847 39.306 38.487 -0.047 0.000 1.152 85 N HN 0.473 nan 8.380 nan 0.000 0.485 86 Y N 1.744 121.942 120.300 -0.170 0.000 2.335 86 Y HA 0.386 4.936 4.550 0.000 0.000 0.338 86 Y C -0.522 175.330 175.900 -0.080 0.000 0.977 86 Y CA -0.583 57.453 58.100 -0.105 0.000 1.114 86 Y CB 0.889 39.083 38.460 -0.443 0.000 1.182 86 Y HN 0.398 nan 8.280 nan 0.000 0.463 87 Y N 1.713 122.196 120.300 0.306 0.000 2.468 87 Y HA 0.601 5.151 4.550 0.000 0.000 0.342 87 Y C 0.069 176.063 175.900 0.158 0.000 1.021 87 Y CA -1.385 56.855 58.100 0.233 0.000 1.079 87 Y CB 1.502 40.065 38.460 0.171 0.000 1.226 87 Y HN 0.711 nan 8.280 nan 0.000 0.460 88 c N 1.789 120.379 118.600 -0.017 0.000 2.493 88 c HA 0.845 5.415 4.570 0.000 0.000 0.326 88 c C -0.814 173.165 174.090 -0.184 0.000 1.200 88 c CA -0.647 55.359 56.329 -0.539 0.000 1.739 88 c CB 1.448 43.214 42.510 -1.239 0.000 2.300 88 c HN 0.865 nan 8.230 nan 0.000 0.500 89 Q N 1.750 121.368 119.800 -0.304 0.000 2.379 89 Q HA 0.549 4.889 4.340 0.000 0.000 0.278 89 Q C -1.711 173.963 176.000 -0.544 0.000 1.068 89 Q CA -0.036 55.513 55.803 -0.423 0.000 0.816 89 Q CB 2.527 30.943 28.738 -0.536 0.000 1.387 89 Q HN 1.008 nan 8.270 nan 0.000 0.413 90 Q N 0.412 119.879 119.800 -0.555 0.000 2.342 90 Q HA 0.594 4.935 4.340 0.000 0.000 0.267 90 Q C -0.651 175.000 176.000 -0.582 0.000 1.038 90 Q CA -0.447 55.015 55.803 -0.568 0.000 0.832 90 Q CB 1.951 30.429 28.738 -0.432 0.000 1.323 90 Q HN 0.555 nan 8.270 nan 0.000 0.448 91 S N 0.699 116.041 115.700 -0.597 0.000 2.730 91 S HA 0.143 4.613 4.470 0.000 0.000 0.244 91 S C 0.621 175.148 174.600 -0.120 0.000 1.022 91 S CA -0.004 57.805 58.200 -0.651 0.000 1.014 91 S CB -0.196 62.535 63.200 -0.781 0.000 0.963 91 S HN 0.691 nan 8.310 nan 0.000 0.540 92 N N 2.080 120.717 118.700 -0.105 0.000 2.142 92 N HA 0.009 4.749 4.740 0.000 0.000 0.186 92 N C 0.277 175.843 175.510 0.093 0.000 1.023 92 N CA 1.057 54.111 53.050 0.007 0.000 0.852 92 N CB 0.181 38.652 38.487 -0.027 0.000 0.998 92 N HN 0.193 nan 8.380 nan 0.000 0.424 93 R N -1.067 119.496 120.500 0.104 0.000 2.795 93 R HA 0.196 4.536 4.340 0.000 0.000 0.275 93 R C -1.518 174.912 176.300 0.216 0.000 0.981 93 R CA -0.772 55.422 56.100 0.157 0.000 0.917 93 R CB 0.147 30.508 30.300 0.102 0.000 1.202 93 R HN 0.170 nan 8.270 nan 0.000 0.469 94 W N 5.021 126.365 121.300 0.073 0.000 2.261 94 W HA 0.367 5.027 4.660 0.000 0.000 0.323 94 W C -1.671 174.851 176.519 0.006 0.000 1.243 94 W CA -0.864 56.492 57.345 0.019 0.000 1.210 94 W CB 0.604 30.036 29.460 -0.047 0.000 1.149 94 W HN 0.382 nan 8.180 nan 0.000 0.562 95 P HA 0.271 nan 4.420 nan 0.000 0.281 95 P C -0.869 176.101 177.300 -0.551 0.000 1.264 95 P CA -0.372 61.787 63.100 -1.569 0.000 0.824 95 P CB 0.932 31.518 31.700 -1.856 0.000 1.092 96 F N 0.397 119.977 119.950 -0.617 0.000 2.553 96 F HA 0.158 4.685 4.527 0.000 0.000 0.356 96 F C 1.428 176.958 175.800 -0.451 0.000 1.142 96 F CA 0.135 57.875 58.000 -0.433 0.000 1.322 96 F CB 0.764 39.532 39.000 -0.386 0.000 1.126 96 F HN 0.320 nan 8.300 nan 0.000 0.599 97 T N -0.384 114.009 114.554 -0.268 0.000 2.906 97 T HA 0.638 4.988 4.350 0.000 0.000 0.295 97 T C -1.039 173.403 174.700 -0.431 0.000 1.075 97 T CA -0.850 61.088 62.100 -0.269 0.000 1.005 97 T CB 2.025 70.799 68.868 -0.156 0.000 1.136 97 T HN 0.251 nan 8.240 nan 0.000 0.498 98 F N -0.119 119.776 119.950 -0.092 0.000 2.556 98 F HA 0.731 5.258 4.527 0.000 0.000 0.327 98 F C 1.062 176.847 175.800 -0.026 0.000 1.059 98 F CA -0.547 57.409 58.000 -0.073 0.000 0.953 98 F CB 1.932 40.879 39.000 -0.089 0.000 1.227 98 F HN 1.015 nan 8.300 nan 0.000 0.478 99 G N -0.246 108.698 108.800 0.239 0.000 2.504 99 G HA2 0.375 4.335 3.960 0.000 0.000 0.288 99 G HA3 0.375 4.335 3.960 0.000 0.000 0.288 99 G C 0.516 175.556 174.900 0.234 0.000 1.182 99 G CA -0.222 44.965 45.100 0.145 0.000 0.894 99 G HN 0.726 nan 8.290 nan 0.000 0.521 100 S N -0.451 115.334 115.700 0.142 0.000 2.447 100 S HA 0.314 4.784 4.470 0.000 0.000 0.233 100 S C 1.337 175.974 174.600 0.061 0.000 1.006 100 S CA 0.591 58.872 58.200 0.136 0.000 0.957 100 S CB -0.566 62.683 63.200 0.082 0.000 0.773 100 S HN 2.342 nan 8.310 nan 0.000 0.507 101 G N -0.589 108.168 108.800 -0.072 0.000 2.650 101 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 101 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 101 G C -0.765 174.053 174.900 -0.137 0.000 1.205 101 G CA -0.595 44.243 45.100 -0.438 0.000 0.781 101 G HN 0.468 nan 8.290 nan 0.000 0.648 102 T N 1.511 116.037 114.554 -0.047 0.000 2.928 102 T HA 0.537 4.887 4.350 0.000 0.000 0.296 102 T C 0.016 174.872 174.700 0.260 0.000 1.000 102 T CA -0.666 61.542 62.100 0.180 0.000 0.989 102 T CB 1.833 70.948 68.868 0.412 0.000 1.005 102 T HN 0.732 nan 8.240 nan 0.000 0.442 103 K N 2.979 123.506 120.400 0.212 0.000 2.234 103 K HA 0.511 4.831 4.320 0.000 0.000 0.282 103 K C -0.706 176.087 176.600 0.323 0.000 1.039 103 K CA -0.788 55.640 56.287 0.235 0.000 0.928 103 K CB 0.641 33.223 32.500 0.138 0.000 1.039 103 K HN 0.370 nan 8.250 nan 0.000 0.470 104 L N 3.789 125.261 121.223 0.415 0.000 2.275 104 L HA 0.327 4.667 4.340 0.000 0.000 0.288 104 L C -0.803 176.200 176.870 0.221 0.000 1.046 104 L CA 0.300 55.357 54.840 0.362 0.000 0.805 104 L CB 1.197 43.571 42.059 0.525 0.000 1.193 104 L HN 0.750 nan 8.230 nan 0.000 0.426 105 E N 5.251 125.541 120.200 0.150 0.000 2.224 105 E HA 0.449 4.799 4.350 0.000 0.000 0.265 105 E C -1.434 175.236 176.600 0.115 0.000 0.878 105 E CA -0.615 55.871 56.400 0.144 0.000 0.759 105 E CB 1.296 31.088 29.700 0.153 0.000 1.164 105 E HN 0.687 nan 8.360 nan 0.000 0.414 106 I N 4.458 125.099 120.570 0.118 0.000 2.339 106 I HA 0.244 4.414 4.170 0.000 0.000 0.290 106 I C -0.184 175.975 176.117 0.071 0.000 0.994 106 I CA -0.724 60.614 61.300 0.064 0.000 1.191 106 I CB 1.356 39.366 38.000 0.018 0.000 1.343 106 I HN 0.298 nan 8.210 nan 0.000 0.458 107 K N 7.723 128.149 120.400 0.043 0.000 2.219 107 K HA 0.261 4.581 4.320 0.000 0.000 0.280 107 K C -0.001 176.470 176.600 -0.214 0.000 1.104 107 K CA -0.440 55.866 56.287 0.033 0.000 0.925 107 K CB 0.440 33.002 32.500 0.103 0.000 1.261 107 K HN 0.587 nan 8.250 nan 0.000 0.445 108 R N 0.952 121.061 120.500 -0.652 0.000 2.602 108 R HA 0.630 4.970 4.340 0.000 0.000 0.237 108 R C -0.259 175.739 176.300 -0.504 0.000 1.219 108 R CA -0.931 54.844 56.100 -0.542 0.000 1.121 108 R CB 0.408 30.404 30.300 -0.507 0.000 1.408 108 R HN 0.317 nan 8.270 nan 0.000 0.559 109 A N 0.964 123.640 122.820 -0.240 0.000 2.407 109 A HA 0.153 4.473 4.320 0.000 0.000 0.248 109 A C -0.692 176.924 177.584 0.053 0.000 1.082 109 A CA -0.474 51.527 52.037 -0.060 0.000 0.785 109 A CB -0.071 18.918 19.000 -0.019 0.000 1.020 109 A HN 0.716 nan 8.150 nan 0.000 0.489 110 D N 0.442 120.964 120.400 0.204 0.000 2.472 110 D HA 0.423 5.063 4.640 0.000 0.000 0.237 110 D C 0.110 176.564 176.300 0.256 0.000 1.141 110 D CA 1.601 55.809 54.000 0.347 0.000 0.875 110 D CB 0.744 41.709 40.800 0.276 0.000 1.192 110 D HN 0.762 nan 8.370 nan 0.000 0.450 111 A N 1.165 124.170 122.820 0.307 0.000 2.408 111 A HA 0.682 5.002 4.320 0.000 0.000 0.295 111 A C -0.390 177.235 177.584 0.069 0.000 1.040 111 A CA -0.697 51.446 52.037 0.177 0.000 0.707 111 A CB 1.346 20.450 19.000 0.174 0.000 1.235 111 A HN 0.566 nan 8.150 nan 0.000 0.418 112 A N 4.008 126.835 122.820 0.010 0.000 2.407 112 A HA 0.690 5.010 4.320 0.000 0.000 0.248 112 A C -2.177 175.367 177.584 -0.067 0.000 1.082 112 A CA -1.130 50.841 52.037 -0.109 0.000 0.785 112 A CB -0.318 18.670 19.000 -0.020 0.000 1.020 112 A HN 0.604 nan 8.150 nan 0.000 0.489 113 P HA 0.206 nan 4.420 nan 0.000 0.278 113 P C -0.565 176.767 177.300 0.053 0.000 1.238 113 P CA -0.012 63.121 63.100 0.056 0.000 0.794 113 P CB 0.779 32.457 31.700 -0.037 0.000 0.955 114 T N 2.031 116.648 114.554 0.105 0.000 2.738 114 T HA 0.292 4.642 4.350 0.000 0.000 0.298 114 T C 0.202 174.965 174.700 0.105 0.000 0.962 114 T CA -0.290 61.860 62.100 0.083 0.000 0.972 114 T CB 0.143 69.065 68.868 0.089 0.000 0.928 114 T HN 0.088 nan 8.240 nan 0.000 0.474 115 V N 3.379 123.328 119.914 0.059 0.000 2.481 115 V HA 0.602 4.722 4.120 0.000 0.000 0.286 115 V C 0.239 176.350 176.094 0.028 0.000 1.042 115 V CA -0.618 61.714 62.300 0.053 0.000 0.928 115 V CB 1.741 33.555 31.823 -0.015 0.000 0.986 115 V HN 0.875 nan 8.190 nan 0.000 0.462 116 S N 4.345 120.074 115.700 0.049 0.000 2.677 116 S HA 0.590 5.060 4.470 0.000 0.000 0.283 116 S C -0.669 173.759 174.600 -0.287 0.000 1.159 116 S CA -0.338 57.790 58.200 -0.121 0.000 1.001 116 S CB 1.559 64.776 63.200 0.029 0.000 1.032 116 S HN 0.683 nan 8.310 nan 0.000 0.487 117 I N 3.308 123.608 120.570 -0.450 0.000 2.437 117 I HA 0.641 4.811 4.170 0.000 0.000 0.298 117 I C -1.731 173.960 176.117 -0.711 0.000 0.984 117 I CA -0.908 60.188 61.300 -0.340 0.000 1.214 117 I CB 0.698 38.637 38.000 -0.101 0.000 1.365 117 I HN 0.518 nan 8.210 nan 0.000 0.469 118 F N 7.608 127.425 119.950 -0.221 0.000 2.518 118 F HA 0.527 5.054 4.527 0.000 0.000 0.323 118 F C -2.220 173.289 175.800 -0.485 0.000 1.129 118 F CA -2.136 55.665 58.000 -0.332 0.000 0.920 118 F CB 1.480 40.284 39.000 -0.326 0.000 1.160 118 F HN 0.269 nan 8.300 nan 0.000 0.440 119 P HA 0.282 nan 4.420 nan 0.000 0.276 119 P C -2.751 174.294 177.300 -0.425 0.000 1.252 119 P CA -1.763 60.788 63.100 -0.913 0.000 0.802 119 P CB 0.522 31.495 31.700 -1.212 0.000 1.035 120 P HA 0.020 nan 4.420 nan 0.000 0.267 120 P C 0.196 177.363 177.300 -0.222 0.000 1.200 120 P CA 0.348 63.228 63.100 -0.367 0.000 0.772 120 P CB 0.125 31.467 31.700 -0.597 0.000 0.855 121 S N 0.433 116.036 115.700 -0.161 0.000 2.601 121 S HA 0.135 4.605 4.470 0.000 0.000 0.271 121 S C 1.510 176.068 174.600 -0.070 0.000 1.305 121 S CA 0.144 58.285 58.200 -0.097 0.000 1.022 121 S CB 0.690 63.840 63.200 -0.083 0.000 0.940 121 S HN 0.503 nan 8.310 nan 0.000 0.525 122 S N 1.953 117.633 115.700 -0.034 0.000 2.359 122 S HA -0.251 4.219 4.470 0.000 0.000 0.224 122 S C 1.394 175.983 174.600 -0.019 0.000 1.035 122 S CA 1.505 59.699 58.200 -0.011 0.000 1.018 122 S CB -1.065 62.137 63.200 0.003 0.000 0.876 122 S HN 0.824 nan 8.310 nan 0.000 0.448 123 E N 1.489 121.674 120.200 -0.026 0.000 2.114 123 E HA -0.238 4.112 4.350 0.000 0.000 0.199 123 E C 2.293 178.873 176.600 -0.034 0.000 1.008 123 E CA 1.763 58.147 56.400 -0.026 0.000 0.810 123 E CB -0.397 29.285 29.700 -0.029 0.000 0.739 123 E HN 0.840 nan 8.360 nan 0.000 0.456 124 Q N 0.544 120.313 119.800 -0.053 0.000 1.990 124 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 124 Q C 2.230 178.198 176.000 -0.055 0.000 0.980 124 Q CA 1.261 57.025 55.803 -0.065 0.000 0.832 124 Q CB -0.203 28.475 28.738 -0.101 0.000 0.897 124 Q HN 0.293 nan 8.270 nan 0.000 0.427 125 L N 0.573 121.760 121.223 -0.059 0.000 2.064 125 L HA -0.239 4.101 4.340 0.000 0.000 0.216 125 L C 2.186 179.056 176.870 -0.000 0.000 1.077 125 L CA 1.688 56.513 54.840 -0.025 0.000 0.766 125 L CB -0.698 41.368 42.059 0.010 0.000 0.890 125 L HN 0.304 nan 8.230 nan 0.000 0.435 126 T N -1.351 113.201 114.554 -0.003 0.000 3.320 126 T HA -0.072 4.278 4.350 0.000 0.000 0.262 126 T C 1.233 175.932 174.700 -0.002 0.000 1.187 126 T CA 0.907 63.008 62.100 0.002 0.000 1.038 126 T CB -0.172 68.696 68.868 -0.001 0.000 0.939 126 T HN 0.262 nan 8.240 nan 0.000 0.550 127 S N -0.525 115.171 115.700 -0.007 0.000 3.009 127 S HA 0.461 4.931 4.470 0.000 0.000 0.254 127 S C 1.510 176.107 174.600 -0.006 0.000 1.004 127 S CA -0.085 58.110 58.200 -0.008 0.000 1.119 127 S CB 0.936 64.126 63.200 -0.017 0.000 1.075 127 S HN 0.586 nan 8.310 nan 0.000 0.618 128 G N 1.108 109.909 108.800 0.002 0.000 2.176 128 G HA2 -0.150 3.810 3.960 0.000 0.000 0.253 128 G HA3 -0.150 3.810 3.960 0.000 0.000 0.253 128 G C 0.246 175.148 174.900 0.003 0.000 0.979 128 G CA -0.161 44.945 45.100 0.009 0.000 0.641 128 G HN 0.902 nan 8.290 nan 0.000 0.530 129 G N -0.857 107.932 108.800 -0.019 0.000 2.498 129 G HA2 0.906 4.866 3.960 0.000 0.000 0.312 129 G HA3 0.906 4.866 3.960 0.000 0.000 0.312 129 G C -0.558 174.288 174.900 -0.091 0.000 1.230 129 G CA 0.006 45.080 45.100 -0.043 0.000 0.968 129 G HN 1.659 nan 8.290 nan 0.000 0.481 130 A N 0.502 123.239 122.820 -0.139 0.000 2.429 130 A HA 0.741 5.061 4.320 0.000 0.000 0.289 130 A C -0.495 176.908 177.584 -0.302 0.000 1.043 130 A CA -0.486 51.370 52.037 -0.301 0.000 0.722 130 A CB 1.537 20.251 19.000 -0.476 0.000 1.243 130 A HN 0.779 nan 8.150 nan 0.000 0.415 131 S N 1.129 116.645 115.700 -0.306 0.000 2.498 131 S HA 0.527 4.997 4.470 0.000 0.000 0.317 131 S C -0.373 174.058 174.600 -0.283 0.000 1.090 131 S CA -0.457 57.587 58.200 -0.261 0.000 1.089 131 S CB 1.402 64.490 63.200 -0.186 0.000 0.997 131 S HN 0.684 nan 8.310 nan 0.000 0.470 132 V N 4.440 124.186 119.914 -0.281 0.000 2.348 132 V HA 0.375 4.496 4.120 0.000 0.000 0.270 132 V C 0.033 176.109 176.094 -0.030 0.000 1.037 132 V CA -0.599 61.602 62.300 -0.165 0.000 0.872 132 V CB 0.953 32.728 31.823 -0.080 0.000 1.002 132 V HN 0.637 nan 8.190 nan 0.000 0.464 133 V N 4.100 124.027 119.914 0.022 0.000 2.612 133 V HA 0.487 4.607 4.120 0.000 0.000 0.301 133 V C 0.001 176.194 176.094 0.165 0.000 1.046 133 V CA -0.420 61.898 62.300 0.029 0.000 0.946 133 V CB 1.797 33.471 31.823 -0.250 0.000 1.003 133 V HN 0.995 nan 8.190 nan 0.000 0.459 134 c N 5.682 124.382 118.600 0.168 0.000 2.535 134 c HA 0.734 5.304 4.570 0.000 0.000 0.319 134 c C -1.171 173.019 174.090 0.167 0.000 1.171 134 c CA -0.644 55.756 56.329 0.118 0.000 1.394 134 c CB 0.399 42.948 42.510 0.064 0.000 1.990 134 c HN 0.654 nan 8.230 nan 0.000 0.466 135 F N 6.356 126.439 119.950 0.222 0.000 2.436 135 F HA 0.615 5.142 4.527 0.000 0.000 0.340 135 F C 0.002 175.874 175.800 0.119 0.000 1.113 135 F CA -1.366 56.732 58.000 0.164 0.000 1.022 135 F CB 1.498 40.623 39.000 0.208 0.000 1.128 135 F HN 0.238 nan 8.300 nan 0.000 0.466 136 L N 4.340 125.764 121.223 0.335 0.000 2.387 136 L HA 0.355 4.695 4.340 0.000 0.000 0.259 136 L C -0.373 176.756 176.870 0.432 0.000 1.050 136 L CA -0.212 54.794 54.840 0.277 0.000 0.922 136 L CB 0.155 42.304 42.059 0.151 0.000 1.280 136 L HN 0.609 nan 8.230 nan 0.000 0.449 137 N N 3.130 122.014 118.700 0.307 0.000 2.456 137 N HA 0.300 5.040 4.740 0.000 0.000 0.296 137 N C -0.034 175.570 175.510 0.156 0.000 1.102 137 N CA -0.737 52.423 53.050 0.183 0.000 0.924 137 N CB 1.003 39.539 38.487 0.081 0.000 1.186 137 N HN 0.396 nan 8.380 nan 0.000 0.492 138 N N 1.126 119.824 118.700 -0.004 0.000 2.705 138 N HA -0.195 4.545 4.740 0.000 0.000 0.255 138 N C -1.210 174.336 175.510 0.061 0.000 1.008 138 N CA 0.778 53.813 53.050 -0.026 0.000 0.742 138 N CB -1.169 37.326 38.487 0.012 0.000 0.906 138 N HN 0.377 nan 8.380 nan 0.000 0.541 139 F N -0.912 119.109 119.950 0.119 0.000 2.541 139 F HA 0.810 5.337 4.527 0.000 0.000 0.331 139 F C -0.334 175.636 175.800 0.284 0.000 1.057 139 F CA -1.353 56.685 58.000 0.064 0.000 0.975 139 F CB 1.025 39.941 39.000 -0.139 0.000 1.246 139 F HN 0.033 nan 8.300 nan 0.000 0.484 140 Y N 1.975 122.531 120.300 0.428 0.000 2.424 140 Y HA 0.433 4.983 4.550 0.000 0.000 0.323 140 Y C -2.977 173.202 175.900 0.465 0.000 1.174 140 Y CA -2.386 55.957 58.100 0.406 0.000 1.060 140 Y CB 2.138 40.748 38.460 0.250 0.000 1.314 140 Y HN 0.542 nan 8.280 nan 0.000 0.439 141 P HA 0.083 nan 4.420 nan 0.000 0.274 141 P C -0.346 176.809 177.300 -0.242 0.000 1.260 141 P CA 0.023 62.641 63.100 -0.803 0.000 0.793 141 P CB 1.150 32.496 31.700 -0.589 0.000 1.048 142 K N -0.577 119.433 120.400 -0.650 0.000 2.147 142 K HA -0.062 4.259 4.320 0.000 0.000 0.205 142 K C 0.252 176.892 176.600 0.066 0.000 1.049 142 K CA 1.026 57.059 56.287 -0.423 0.000 0.936 142 K CB -0.713 31.135 32.500 -1.087 0.000 0.722 142 K HN 0.291 nan 8.250 nan 0.000 0.446 143 D N 1.668 121.988 120.400 -0.133 0.000 2.451 143 D HA 0.095 4.735 4.640 0.000 0.000 0.254 143 D C -0.160 176.083 176.300 -0.094 0.000 1.204 143 D CA 0.763 54.696 54.000 -0.113 0.000 0.896 143 D CB 0.704 41.394 40.800 -0.184 0.000 1.136 143 D HN 0.281 nan 8.370 nan 0.000 0.499 144 I N 1.681 122.241 120.570 -0.016 0.000 2.908 144 I HA 0.173 4.343 4.170 0.000 0.000 0.300 144 I C -1.626 174.509 176.117 0.030 0.000 1.385 144 I CA -0.756 60.504 61.300 -0.067 0.000 1.004 144 I CB 2.177 39.982 38.000 -0.324 0.000 1.309 144 I HN 0.128 nan 8.210 nan 0.000 0.449 145 N N 4.402 123.099 118.700 -0.005 0.000 2.238 145 N HA 0.546 5.286 4.740 0.000 0.000 0.302 145 N C -1.691 173.822 175.510 0.004 0.000 1.072 145 N CA -0.366 52.707 53.050 0.039 0.000 0.792 145 N CB 3.115 41.615 38.487 0.021 0.000 1.425 145 N HN 0.270 nan 8.380 nan 0.000 0.478 146 V N 1.675 121.609 119.914 0.034 0.000 2.531 146 V HA 0.392 4.512 4.120 0.000 0.000 0.301 146 V C -0.715 175.373 176.094 -0.010 0.000 1.034 146 V CA -0.615 61.665 62.300 -0.034 0.000 0.865 146 V CB 1.631 33.427 31.823 -0.044 0.000 0.995 146 V HN 0.544 nan 8.190 nan 0.000 0.424 147 K N 5.457 125.806 120.400 -0.086 0.000 2.221 147 K HA 0.459 4.779 4.320 0.000 0.000 0.258 147 K C -1.756 174.778 176.600 -0.110 0.000 0.944 147 K CA -0.637 55.641 56.287 -0.016 0.000 0.823 147 K CB 1.463 33.959 32.500 -0.006 0.000 1.113 147 K HN 0.691 nan 8.250 nan 0.000 0.431 148 W N 3.189 124.508 121.300 0.030 0.000 2.478 148 W HA 0.384 5.045 4.660 0.000 0.000 0.318 148 W C -0.261 176.268 176.519 0.016 0.000 1.062 148 W CA -0.524 56.845 57.345 0.040 0.000 1.210 148 W CB 1.493 30.986 29.460 0.056 0.000 1.325 148 W HN 0.265 nan 8.180 nan 0.000 0.496 149 K N 4.446 124.982 120.400 0.227 0.000 2.463 149 K HA 0.501 4.821 4.320 0.000 0.000 0.255 149 K C -0.912 175.718 176.600 0.050 0.000 0.942 149 K CA -0.670 55.675 56.287 0.097 0.000 0.814 149 K CB 1.650 34.162 32.500 0.020 0.000 1.122 149 K HN 0.360 nan 8.250 nan 0.000 0.425 150 I N 3.127 123.660 120.570 -0.062 0.000 2.339 150 I HA 0.103 4.273 4.170 0.000 0.000 0.290 150 I C -0.364 175.588 176.117 -0.276 0.000 0.994 150 I CA -0.424 60.700 61.300 -0.293 0.000 1.191 150 I CB 1.302 39.026 38.000 -0.460 0.000 1.343 150 I HN 0.669 nan 8.210 nan 0.000 0.458 151 D N 5.811 126.041 120.400 -0.282 0.000 2.697 151 D HA -0.187 4.453 4.640 0.000 0.000 0.238 151 D C 1.173 177.414 176.300 -0.098 0.000 1.152 151 D CA 1.447 55.349 54.000 -0.162 0.000 0.666 151 D CB -0.748 40.002 40.800 -0.085 0.000 1.037 151 D HN 1.148 nan 8.370 nan 0.000 0.423 152 G N -1.057 107.691 108.800 -0.087 0.000 2.257 152 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 152 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 152 G C 0.425 175.301 174.900 -0.039 0.000 0.984 152 G CA 0.735 45.803 45.100 -0.053 0.000 0.626 152 G HN 0.616 nan 8.290 nan 0.000 0.540 153 S N 0.417 116.089 115.700 -0.047 0.000 2.451 153 S HA 0.522 4.992 4.470 0.000 0.000 0.301 153 S C 0.062 174.654 174.600 -0.013 0.000 1.116 153 S CA -0.404 57.780 58.200 -0.028 0.000 1.093 153 S CB 2.110 65.294 63.200 -0.028 0.000 1.017 153 S HN 0.564 nan 8.310 nan 0.000 0.482 154 E N 1.549 121.754 120.200 0.009 0.000 2.508 154 E HA 0.025 4.375 4.350 0.000 0.000 0.266 154 E C -0.099 176.529 176.600 0.047 0.000 1.010 154 E CA 0.183 56.607 56.400 0.040 0.000 0.955 154 E CB 0.456 30.179 29.700 0.039 0.000 0.946 154 E HN 0.359 nan 8.360 nan 0.000 0.454 155 R N 2.276 122.835 120.500 0.097 0.000 2.621 155 R HA 0.196 4.536 4.340 0.000 0.000 0.284 155 R C -0.618 175.750 176.300 0.113 0.000 0.998 155 R CA -0.150 56.000 56.100 0.082 0.000 0.895 155 R CB 1.303 31.648 30.300 0.074 0.000 1.195 155 R HN 0.695 nan 8.270 nan 0.000 0.450 156 Q N 1.149 120.988 119.800 0.064 0.000 2.313 156 Q HA 0.306 4.646 4.340 0.000 0.000 0.263 156 Q C -0.429 175.584 176.000 0.022 0.000 0.820 156 Q CA -0.266 55.577 55.803 0.066 0.000 0.974 156 Q CB 0.660 29.438 28.738 0.067 0.000 1.156 156 Q HN 0.518 nan 8.270 nan 0.000 0.517 157 N N 0.702 119.405 118.700 0.005 0.000 2.492 157 N HA 0.251 4.991 4.740 0.000 0.000 0.260 157 N C 0.519 176.000 175.510 -0.049 0.000 1.215 157 N CA 1.424 54.468 53.050 -0.010 0.000 0.923 157 N CB 0.774 39.260 38.487 -0.002 0.000 1.092 157 N HN 0.357 nan 8.380 nan 0.000 0.448 158 G N 0.194 108.966 108.800 -0.047 0.000 2.179 158 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 158 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 158 G C -0.438 174.377 174.900 -0.142 0.000 1.010 158 G CA 0.152 45.203 45.100 -0.081 0.000 0.736 158 G HN 0.442 nan 8.290 nan 0.000 0.513 159 V N 1.371 121.215 119.914 -0.116 0.000 2.311 159 V HA 0.558 4.678 4.120 0.000 0.000 0.275 159 V C 0.543 176.618 176.094 -0.031 0.000 1.022 159 V CA -0.549 61.664 62.300 -0.145 0.000 0.830 159 V CB 1.444 33.208 31.823 -0.097 0.000 1.012 159 V HN 0.310 nan 8.190 nan 0.000 0.452 160 L N 5.383 126.583 121.223 -0.039 0.000 2.287 160 L HA 0.545 4.885 4.340 0.000 0.000 0.287 160 L C -0.110 176.756 176.870 -0.006 0.000 1.022 160 L CA -0.306 54.538 54.840 0.006 0.000 0.814 160 L CB 1.593 43.650 42.059 -0.003 0.000 1.217 160 L HN 0.607 nan 8.230 nan 0.000 0.420 161 N N 1.183 119.867 118.700 -0.027 0.000 2.443 161 N HA 0.602 5.342 4.740 0.000 0.000 0.293 161 N C -0.973 174.311 175.510 -0.377 0.000 1.159 161 N CA -0.497 52.382 53.050 -0.285 0.000 0.904 161 N CB 1.973 40.160 38.487 -0.500 0.000 1.214 161 N HN 0.384 nan 8.380 nan 0.000 0.513 162 S N 0.351 115.688 115.700 -0.605 0.000 2.603 162 S HA 0.406 4.876 4.470 0.000 0.000 0.274 162 S C -1.812 172.593 174.600 -0.326 0.000 1.168 162 S CA -0.693 57.361 58.200 -0.242 0.000 0.963 162 S CB 0.481 63.660 63.200 -0.036 0.000 1.078 162 S HN 0.461 nan 8.310 nan 0.000 0.477 163 W N 2.891 124.269 121.300 0.131 0.000 2.578 163 W HA 0.439 5.099 4.660 0.000 0.000 0.346 163 W C 0.610 177.192 176.519 0.105 0.000 1.075 163 W CA -0.794 56.645 57.345 0.155 0.000 1.233 163 W CB 1.706 31.276 29.460 0.184 0.000 1.358 163 W HN 0.730 nan 8.180 nan 0.000 0.574 164 T N -1.430 113.290 114.554 0.277 0.000 2.944 164 T HA 0.235 4.585 4.350 0.000 0.000 0.284 164 T C -0.013 174.762 174.700 0.125 0.000 1.010 164 T CA -0.688 61.490 62.100 0.130 0.000 1.025 164 T CB 1.883 70.755 68.868 0.006 0.000 1.079 164 T HN 0.143 nan 8.240 nan 0.000 0.516 165 D N 0.520 120.942 120.400 0.036 0.000 2.369 165 D HA 0.095 4.735 4.640 0.000 0.000 0.241 165 D C 0.335 176.494 176.300 -0.236 0.000 1.271 165 D CA -0.142 53.849 54.000 -0.015 0.000 0.942 165 D CB 0.411 41.203 40.800 -0.013 0.000 1.129 165 D HN 0.688 nan 8.370 nan 0.000 0.476 166 Q N 0.950 120.518 119.800 -0.387 0.000 2.255 166 Q HA -0.051 4.289 4.340 0.000 0.000 0.280 166 Q C -0.295 175.497 176.000 -0.347 0.000 1.068 166 Q CA -0.044 55.323 55.803 -0.726 0.000 0.911 166 Q CB 0.498 28.933 28.738 -0.506 0.000 1.157 166 Q HN 0.276 nan 8.270 nan 0.000 0.380 167 D N 2.175 122.374 120.400 -0.336 0.000 2.472 167 D HA -0.066 4.574 4.640 0.000 0.000 0.248 167 D C 0.416 176.648 176.300 -0.113 0.000 1.174 167 D CA 0.300 54.192 54.000 -0.180 0.000 0.883 167 D CB 0.854 41.559 40.800 -0.159 0.000 1.149 167 D HN 0.700 nan 8.370 nan 0.000 0.488 168 S N 3.458 119.115 115.700 -0.072 0.000 2.607 168 S HA -0.023 4.447 4.470 0.000 0.000 0.224 168 S C 1.074 175.660 174.600 -0.023 0.000 0.969 168 S CA 0.107 58.288 58.200 -0.032 0.000 0.927 168 S CB 0.238 63.430 63.200 -0.014 0.000 0.772 168 S HN 0.385 nan 8.310 nan 0.000 0.533 169 K N 1.756 122.133 120.400 -0.038 0.000 2.287 169 K HA 0.128 4.448 4.320 0.000 0.000 0.199 169 K C 0.542 177.126 176.600 -0.028 0.000 1.061 169 K CA 1.032 57.303 56.287 -0.028 0.000 0.976 169 K CB -0.164 32.317 32.500 -0.032 0.000 0.898 169 K HN 0.652 nan 8.250 nan 0.000 0.492 170 D N -1.220 119.156 120.400 -0.040 0.000 2.562 170 D HA 0.104 4.744 4.640 0.000 0.000 0.246 170 D C -0.374 175.899 176.300 -0.046 0.000 1.347 170 D CA -0.140 53.838 54.000 -0.036 0.000 0.800 170 D CB 0.321 41.104 40.800 -0.028 0.000 1.111 170 D HN -0.131 nan 8.370 nan 0.000 0.508 171 S N -0.634 115.032 115.700 -0.056 0.000 3.380 171 S HA -0.187 4.283 4.470 0.000 0.000 0.300 171 S C 0.703 175.301 174.600 -0.004 0.000 1.255 171 S CA 1.323 59.491 58.200 -0.054 0.000 0.963 171 S CB -2.417 60.744 63.200 -0.065 0.000 1.106 171 S HN 0.884 nan 8.310 nan 0.000 0.629 172 T N -1.614 112.924 114.554 -0.026 0.000 2.880 172 T HA 0.768 5.118 4.350 0.000 0.000 0.279 172 T C -0.251 174.362 174.700 -0.144 0.000 0.990 172 T CA -0.590 61.558 62.100 0.080 0.000 0.938 172 T CB 0.923 69.807 68.868 0.028 0.000 1.206 172 T HN 0.135 nan 8.240 nan 0.000 0.573 173 Y N -1.037 119.080 120.300 -0.305 0.000 2.630 173 Y HA 0.717 5.267 4.550 0.000 0.000 0.337 173 Y C 0.358 175.727 175.900 -0.885 0.000 1.051 173 Y CA -0.900 56.892 58.100 -0.513 0.000 1.121 173 Y CB 2.603 40.751 38.460 -0.519 0.000 1.299 173 Y HN 0.826 nan 8.280 nan 0.000 0.498 174 S N 2.065 117.549 115.700 -0.360 0.000 2.550 174 S HA 0.697 5.167 4.470 0.000 0.000 0.270 174 S C -1.630 173.061 174.600 0.152 0.000 1.145 174 S CA -0.846 57.269 58.200 -0.142 0.000 0.852 174 S CB 2.037 65.172 63.200 -0.107 0.000 1.119 174 S HN 0.590 nan 8.310 nan 0.000 0.465 175 M N 2.758 122.521 119.600 0.272 0.000 2.421 175 M HA 0.498 4.978 4.480 0.000 0.000 0.287 175 M C -1.683 174.639 176.300 0.037 0.000 1.183 175 M CA -0.415 54.905 55.300 0.033 0.000 0.916 175 M CB 2.078 34.629 32.600 -0.082 0.000 1.701 175 M HN 0.780 nan 8.290 nan 0.000 0.470 176 S N 2.150 117.818 115.700 -0.053 0.000 2.482 176 S HA 0.707 5.177 4.470 0.000 0.000 0.303 176 S C -0.786 173.828 174.600 0.024 0.000 1.091 176 S CA -0.649 57.640 58.200 0.150 0.000 1.057 176 S CB 1.857 65.213 63.200 0.260 0.000 1.031 176 S HN 0.652 nan 8.310 nan 0.000 0.485 177 S N 1.823 117.622 115.700 0.166 0.000 2.596 177 S HA 0.621 5.091 4.470 0.000 0.000 0.318 177 S C -0.959 173.849 174.600 0.346 0.000 1.097 177 S CA -0.449 57.904 58.200 0.255 0.000 1.080 177 S CB 0.745 64.204 63.200 0.431 0.000 0.991 177 S HN 0.793 nan 8.310 nan 0.000 0.471 178 T N 5.581 120.201 114.554 0.109 0.000 2.791 178 T HA 0.387 4.737 4.350 0.000 0.000 0.288 178 T C -0.585 173.930 174.700 -0.308 0.000 0.999 178 T CA -0.399 61.668 62.100 -0.055 0.000 0.952 178 T CB 0.811 69.647 68.868 -0.052 0.000 0.938 178 T HN 0.624 nan 8.240 nan 0.000 0.444 179 L N 4.191 125.029 121.223 -0.643 0.000 2.257 179 L HA 0.501 4.841 4.340 0.000 0.000 0.290 179 L C -0.511 176.113 176.870 -0.410 0.000 1.044 179 L CA -0.257 54.127 54.840 -0.761 0.000 0.810 179 L CB 0.664 41.895 42.059 -1.381 0.000 1.193 179 L HN 0.595 nan 8.230 nan 0.000 0.425 180 T N 6.235 120.632 114.554 -0.262 0.000 2.770 180 T HA 0.580 4.930 4.350 0.000 0.000 0.283 180 T C -0.101 174.537 174.700 -0.103 0.000 0.988 180 T CA -0.350 61.648 62.100 -0.171 0.000 0.957 180 T CB 1.315 70.107 68.868 -0.126 0.000 0.930 180 T HN 0.410 nan 8.240 nan 0.000 0.443 181 L N 1.672 122.854 121.223 -0.068 0.000 2.230 181 L HA 0.690 5.030 4.340 0.000 0.000 0.255 181 L C 0.648 177.533 176.870 0.025 0.000 1.039 181 L CA -1.387 53.464 54.840 0.018 0.000 0.846 181 L CB 1.731 43.865 42.059 0.124 0.000 1.419 181 L HN 0.581 nan 8.230 nan 0.000 0.435 182 T N -3.263 111.333 114.554 0.070 0.000 2.918 182 T HA 0.201 4.551 4.350 0.000 0.000 0.283 182 T C 0.705 175.476 174.700 0.119 0.000 1.001 182 T CA -0.762 61.376 62.100 0.063 0.000 1.041 182 T CB 1.846 70.748 68.868 0.057 0.000 1.028 182 T HN 0.595 nan 8.240 nan 0.000 0.511 183 K N 0.573 121.032 120.400 0.099 0.000 2.074 183 K HA -0.230 4.090 4.320 0.000 0.000 0.209 183 K C 1.265 177.979 176.600 0.191 0.000 1.048 183 K CA 2.247 58.630 56.287 0.160 0.000 0.926 183 K CB -0.322 32.239 32.500 0.101 0.000 0.713 183 K HN 0.689 nan 8.250 nan 0.000 0.444 184 D N -0.085 120.387 120.400 0.120 0.000 2.084 184 D HA -0.179 4.461 4.640 0.000 0.000 0.196 184 D C 1.808 178.171 176.300 0.105 0.000 0.985 184 D CA 1.314 55.366 54.000 0.087 0.000 0.826 184 D CB -0.195 40.638 40.800 0.054 0.000 0.978 184 D HN 0.263 nan 8.370 nan 0.000 0.456 185 E N -0.060 120.222 120.200 0.136 0.000 2.097 185 E HA -0.270 4.080 4.350 0.000 0.000 0.196 185 E C 1.896 178.680 176.600 0.307 0.000 1.000 185 E CA 1.082 57.593 56.400 0.186 0.000 0.804 185 E CB -0.487 29.318 29.700 0.175 0.000 0.740 185 E HN 0.512 nan 8.360 nan 0.000 0.454 186 Y N 0.450 120.864 120.300 0.190 0.000 2.373 186 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 186 Y C 1.880 177.939 175.900 0.265 0.000 1.129 186 Y CA 1.715 59.975 58.100 0.268 0.000 1.226 186 Y CB -0.117 38.414 38.460 0.119 0.000 1.000 186 Y HN 0.066 nan 8.280 nan 0.000 0.549 187 E N 0.787 120.990 120.200 0.004 0.000 2.152 187 E HA -0.095 4.255 4.350 0.000 0.000 0.192 187 E C 1.337 177.859 176.600 -0.130 0.000 0.983 187 E CA 0.893 57.225 56.400 -0.113 0.000 0.818 187 E CB -0.118 29.582 29.700 -0.000 0.000 0.758 187 E HN 0.581 nan 8.360 nan 0.000 0.467 188 R N 0.092 120.513 120.500 -0.131 0.000 3.081 188 R HA 0.157 4.497 4.340 0.000 0.000 0.280 188 R C -0.460 175.511 176.300 -0.548 0.000 1.372 188 R CA 0.008 55.943 56.100 -0.275 0.000 1.242 188 R CB -0.132 30.005 30.300 -0.272 0.000 1.316 188 R HN 0.049 nan 8.270 nan 0.000 0.585 189 H N -0.099 118.893 119.070 -0.129 0.000 2.996 189 H HA 0.161 4.717 4.556 0.000 0.000 0.368 189 H C -0.577 174.595 175.328 -0.260 0.000 1.185 189 H CA -0.859 55.060 56.048 -0.215 0.000 1.160 189 H CB 2.166 31.761 29.762 -0.278 0.000 1.820 189 H HN 0.128 nan 8.280 nan 0.000 0.547 190 N N 0.792 119.394 118.700 -0.163 0.000 2.414 190 N HA -0.037 4.703 4.740 0.000 0.000 0.189 190 N C 0.039 175.385 175.510 -0.273 0.000 1.039 190 N CA 0.203 53.148 53.050 -0.175 0.000 0.889 190 N CB 0.658 39.070 38.487 -0.125 0.000 1.085 190 N HN 0.273 nan 8.380 nan 0.000 0.442 191 S N -0.666 114.818 115.700 -0.360 0.000 2.509 191 S HA 0.450 4.920 4.470 0.000 0.000 0.297 191 S C -1.708 172.564 174.600 -0.546 0.000 1.118 191 S CA -0.564 57.413 58.200 -0.371 0.000 1.074 191 S CB 0.506 63.582 63.200 -0.208 0.000 1.038 191 S HN 0.230 nan 8.310 nan 0.000 0.498 192 Y N 1.670 121.790 120.300 -0.299 0.000 2.361 192 Y HA 0.463 5.013 4.550 0.000 0.000 0.337 192 Y C 0.582 176.526 175.900 0.072 0.000 0.965 192 Y CA -0.740 57.349 58.100 -0.020 0.000 1.091 192 Y CB 2.100 40.648 38.460 0.146 0.000 1.182 192 Y HN 0.669 nan 8.280 nan 0.000 0.450 193 T N -0.333 114.341 114.554 0.198 0.000 2.863 193 T HA 0.515 4.865 4.350 0.000 0.000 0.285 193 T C -1.114 173.492 174.700 -0.158 0.000 1.009 193 T CA -0.754 61.368 62.100 0.037 0.000 0.989 193 T CB 1.318 70.174 68.868 -0.019 0.000 1.004 193 T HN 0.792 nan 8.240 nan 0.000 0.455 194 c N 4.232 122.620 118.600 -0.352 0.000 2.293 194 c HA 0.600 5.170 4.570 0.000 0.000 0.323 194 c C -0.217 173.632 174.090 -0.402 0.000 1.240 194 c CA -0.349 55.541 56.329 -0.732 0.000 1.497 194 c CB -0.842 41.151 42.510 -0.862 0.000 2.171 194 c HN 1.001 nan 8.230 nan 0.000 0.465 195 E N 3.668 123.659 120.200 -0.348 0.000 2.179 195 E HA 0.646 4.996 4.350 0.000 0.000 0.275 195 E C -0.565 175.931 176.600 -0.174 0.000 0.945 195 E CA -0.341 55.941 56.400 -0.197 0.000 0.792 195 E CB 1.943 31.567 29.700 -0.127 0.000 1.125 195 E HN 0.812 nan 8.360 nan 0.000 0.397 196 A N 2.438 125.183 122.820 -0.126 0.000 2.330 196 A HA 0.506 4.826 4.320 0.000 0.000 0.313 196 A C -0.541 177.004 177.584 -0.066 0.000 1.124 196 A CA -0.639 51.334 52.037 -0.106 0.000 0.774 196 A CB 1.334 20.261 19.000 -0.122 0.000 1.198 196 A HN 0.478 nan 8.150 nan 0.000 0.465 197 T N 3.315 117.839 114.554 -0.049 0.000 2.758 197 T HA 0.542 4.892 4.350 0.000 0.000 0.285 197 T C -0.663 174.040 174.700 0.004 0.000 0.981 197 T CA -0.062 62.026 62.100 -0.021 0.000 0.965 197 T CB 0.243 69.096 68.868 -0.025 0.000 0.927 197 T HN 0.701 nan 8.240 nan 0.000 0.448 198 H N 2.178 121.190 119.070 -0.096 0.000 2.961 198 H HA 0.262 4.818 4.556 0.000 0.000 0.371 198 H C 0.516 175.814 175.328 -0.050 0.000 1.190 198 H CA -0.793 55.193 56.048 -0.102 0.000 1.138 198 H CB 1.853 31.532 29.762 -0.138 0.000 1.816 198 H HN 0.620 nan 8.280 nan 0.000 0.551 199 K N 0.432 120.590 120.400 -0.404 0.000 2.585 199 K HA -0.063 4.257 4.320 0.000 0.000 0.194 199 K C 0.877 177.510 176.600 0.056 0.000 1.037 199 K CA 1.683 57.870 56.287 -0.166 0.000 0.964 199 K CB -0.085 32.275 32.500 -0.234 0.000 0.787 199 K HN 0.457 nan 8.250 nan 0.000 0.488 200 T N -2.729 112.025 114.554 0.334 0.000 3.067 200 T HA -0.004 4.346 4.350 0.000 0.000 0.261 200 T C 0.685 175.463 174.700 0.130 0.000 1.110 200 T CA 0.121 62.378 62.100 0.261 0.000 1.113 200 T CB 0.176 69.210 68.868 0.278 0.000 0.917 200 T HN 0.174 nan 8.240 nan 0.000 0.499 201 S N 0.635 116.397 115.700 0.104 0.000 2.592 201 S HA 0.396 4.866 4.470 0.000 0.000 0.275 201 S C 0.944 175.563 174.600 0.031 0.000 1.169 201 S CA -0.098 58.134 58.200 0.053 0.000 0.958 201 S CB 1.475 64.700 63.200 0.041 0.000 1.095 201 S HN 0.332 nan 8.310 nan 0.000 0.471 202 T N 1.562 116.127 114.554 0.017 0.000 2.833 202 T HA 0.060 4.410 4.350 0.000 0.000 0.269 202 T C 0.864 175.565 174.700 0.002 0.000 1.054 202 T CA 0.822 62.925 62.100 0.005 0.000 1.135 202 T CB -0.311 68.559 68.868 0.003 0.000 0.869 202 T HN 0.459 nan 8.240 nan 0.000 0.466 203 S N 3.559 119.261 115.700 0.003 0.000 2.562 203 S HA 0.439 4.909 4.470 0.000 0.000 0.275 203 S C -2.263 172.334 174.600 -0.005 0.000 1.281 203 S CA -1.239 56.959 58.200 -0.003 0.000 1.045 203 S CB 1.114 64.313 63.200 -0.003 0.000 0.962 203 S HN 0.384 nan 8.310 nan 0.000 0.503 204 P HA 0.276 nan 4.420 nan 0.000 0.274 204 P C -0.902 176.380 177.300 -0.030 0.000 1.231 204 P CA -0.354 62.731 63.100 -0.024 0.000 0.790 204 P CB 0.538 32.217 31.700 -0.034 0.000 0.951 205 I N 2.368 122.914 120.570 -0.040 0.000 2.325 205 I HA 0.203 4.373 4.170 0.000 0.000 0.291 205 I C 0.702 176.780 176.117 -0.065 0.000 1.019 205 I CA -0.789 60.485 61.300 -0.044 0.000 1.302 205 I CB 1.300 39.274 38.000 -0.044 0.000 1.401 205 I HN 0.152 nan 8.210 nan 0.000 0.485 206 V N 4.137 124.016 119.914 -0.059 0.000 2.715 206 V HA 0.712 4.832 4.120 0.000 0.000 0.310 206 V C -0.639 175.414 176.094 -0.067 0.000 1.054 206 V CA -0.664 61.591 62.300 -0.075 0.000 0.928 206 V CB 2.091 33.877 31.823 -0.061 0.000 1.007 206 V HN 0.566 nan 8.190 nan 0.000 0.437 207 K N 2.473 122.823 120.400 -0.083 0.000 2.535 207 K HA 0.694 5.014 4.320 0.000 0.000 0.250 207 K C -1.113 175.470 176.600 -0.028 0.000 0.948 207 K CA -0.289 55.961 56.287 -0.061 0.000 0.796 207 K CB 2.220 34.666 32.500 -0.090 0.000 1.216 207 K HN 0.926 nan 8.250 nan 0.000 0.432 208 S N 1.450 117.166 115.700 0.027 0.000 2.671 208 S HA 0.807 5.277 4.470 0.000 0.000 0.299 208 S C -1.191 173.528 174.600 0.199 0.000 1.116 208 S CA -0.854 57.400 58.200 0.089 0.000 0.912 208 S CB 1.385 64.600 63.200 0.026 0.000 1.130 208 S HN 0.530 nan 8.310 nan 0.000 0.501 209 F N 0.197 120.205 119.950 0.097 0.000 2.622 209 F HA 0.673 5.200 4.527 0.000 0.000 0.318 209 F C -1.571 174.334 175.800 0.175 0.000 1.135 209 F CA -0.777 57.285 58.000 0.104 0.000 1.015 209 F CB 0.696 39.748 39.000 0.087 0.000 1.275 209 F HN 0.404 nan 8.300 nan 0.000 0.457 210 N N 2.597 121.259 118.700 -0.063 0.000 2.456 210 N HA 0.350 5.090 4.740 0.000 0.000 0.288 210 N C 0.320 175.833 175.510 0.004 0.000 1.059 210 N CA -0.694 52.267 53.050 -0.148 0.000 0.946 210 N CB 1.674 40.144 38.487 -0.029 0.000 1.150 210 N HN 0.779 nan 8.380 nan 0.000 0.479 211 R N 1.724 122.197 120.500 -0.045 0.000 2.389 211 R HA 0.021 4.361 4.340 0.000 0.000 0.210 211 R C -0.574 175.806 176.300 0.134 0.000 1.157 211 R CA 0.411 56.607 56.100 0.159 0.000 1.169 211 R CB -0.983 29.309 30.300 -0.013 0.000 1.004 211 R HN 0.777 nan 8.270 nan 0.000 0.482 212 N N 0.000 118.767 118.700 0.111 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.099 53.050 0.081 0.000 0.885 212 N CB 0.000 38.508 38.487 0.035 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667