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 2jel_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSGNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE ISNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE GDGARQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE SDSPIVKSFN 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 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 V N 1.778 121.699 119.914 0.013 0.000 2.439 2 V HA 0.184 4.304 4.120 -0.001 0.000 0.271 2 V C 0.499 176.605 176.094 0.020 0.000 1.040 2 V CA -0.431 61.885 62.300 0.026 0.000 1.002 2 V CB 0.722 32.577 31.823 0.053 0.000 1.000 2 V HN 0.474 nan 8.190 nan 0.000 0.477 3 L N 7.149 128.390 121.223 0.030 0.000 2.265 3 L HA 0.472 4.811 4.340 -0.001 0.000 0.288 3 L C -0.139 176.760 176.870 0.048 0.000 1.058 3 L CA -0.220 54.643 54.840 0.040 0.000 0.809 3 L CB 0.742 42.825 42.059 0.040 0.000 1.179 3 L HN 0.511 nan 8.230 nan 0.000 0.429 4 M N 4.575 124.206 119.600 0.052 0.000 2.157 4 M HA 0.352 4.831 4.480 -0.001 0.000 0.354 4 M C -0.237 176.115 176.300 0.086 0.000 1.170 4 M CA -0.333 55.001 55.300 0.058 0.000 1.060 4 M CB 0.959 33.577 32.600 0.030 0.000 1.615 4 M HN 0.562 nan 8.290 nan 0.000 0.460 5 T N 1.455 116.066 114.554 0.094 0.000 2.792 5 T HA 0.662 5.011 4.350 -0.001 0.000 0.280 5 T C -0.193 174.583 174.700 0.126 0.000 0.990 5 T CA -0.926 61.235 62.100 0.102 0.000 0.960 5 T CB 1.947 70.866 68.868 0.085 0.000 0.939 5 T HN 0.586 nan 8.240 nan 0.000 0.439 6 Q N 1.259 121.143 119.800 0.139 0.000 2.204 6 Q HA 0.745 5.084 4.340 -0.001 0.000 0.254 6 Q C -0.733 175.353 176.000 0.143 0.000 0.981 6 Q CA -0.993 54.916 55.803 0.177 0.000 0.897 6 Q CB 2.044 30.907 28.738 0.208 0.000 1.273 6 Q HN 0.778 nan 8.270 nan 0.000 0.464 7 T N 1.705 116.350 114.554 0.151 0.000 3.193 7 T HA 0.366 4.715 4.350 -0.001 0.000 0.332 7 T C -2.660 172.097 174.700 0.094 0.000 1.208 7 T CA -0.928 61.234 62.100 0.104 0.000 1.080 7 T CB 1.777 70.697 68.868 0.086 0.000 1.180 7 T HN 0.418 nan 8.240 nan 0.000 0.469 8 P HA 0.373 nan 4.420 nan 0.000 0.293 8 P C 0.649 177.986 177.300 0.061 0.000 1.304 8 P CA -0.635 62.497 63.100 0.054 0.000 0.767 8 P CB 1.103 32.825 31.700 0.036 0.000 1.247 9 L N -0.536 120.716 121.223 0.049 0.000 2.127 9 L HA 0.169 4.509 4.340 -0.001 0.000 0.203 9 L C 0.971 177.867 176.870 0.044 0.000 1.080 9 L CA 1.778 56.646 54.840 0.046 0.000 0.768 9 L CB -0.478 41.602 42.059 0.034 0.000 0.924 9 L HN 0.358 nan 8.230 nan 0.000 0.444 10 S N -0.961 114.763 115.700 0.040 0.000 2.536 10 S HA 0.611 5.081 4.470 -0.001 0.000 0.287 10 S C -1.450 173.177 174.600 0.046 0.000 1.101 10 S CA -0.627 57.601 58.200 0.047 0.000 0.950 10 S CB 1.294 64.516 63.200 0.037 0.000 1.056 10 S HN 0.111 nan 8.310 nan 0.000 0.481 11 L N 6.479 127.735 121.223 0.055 0.000 2.492 11 L HA 0.599 4.938 4.340 -0.001 0.000 0.258 11 L C -2.649 174.254 176.870 0.054 0.000 1.028 11 L CA -1.698 53.166 54.840 0.040 0.000 0.900 11 L CB 1.793 43.860 42.059 0.013 0.000 1.191 11 L HN 0.373 nan 8.230 nan 0.000 0.459 12 P HA 0.306 nan 4.420 nan 0.000 0.281 12 P C -1.103 176.232 177.300 0.059 0.000 1.252 12 P CA -0.067 63.089 63.100 0.094 0.000 0.778 12 P CB 1.868 33.641 31.700 0.122 0.000 0.895 13 V N 2.420 122.363 119.914 0.048 0.000 2.925 13 V HA 0.297 4.416 4.120 -0.001 0.000 0.311 13 V C 0.201 176.299 176.094 0.007 0.000 1.104 13 V CA -0.647 61.661 62.300 0.015 0.000 0.954 13 V CB 2.275 34.090 31.823 -0.013 0.000 1.022 13 V HN 0.477 nan 8.190 nan 0.000 0.427 14 S N 3.301 118.998 115.700 -0.006 0.000 2.584 14 S HA 0.599 5.068 4.470 -0.001 0.000 0.273 14 S C -0.143 174.439 174.600 -0.030 0.000 1.311 14 S CA -0.586 57.602 58.200 -0.019 0.000 1.034 14 S CB 0.794 63.984 63.200 -0.016 0.000 0.939 14 S HN 0.518 nan 8.310 nan 0.000 0.513 15 L N 2.118 123.319 121.223 -0.037 0.000 2.490 15 L HA 0.292 4.631 4.340 -0.001 0.000 0.274 15 L C 1.565 178.411 176.870 -0.040 0.000 1.201 15 L CA 0.645 55.461 54.840 -0.039 0.000 0.869 15 L CB -0.246 41.789 42.059 -0.040 0.000 1.123 15 L HN 1.107 nan 8.230 nan 0.000 0.484 16 G N 1.682 110.453 108.800 -0.048 0.000 2.217 16 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.246 16 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.246 16 G C 0.100 174.969 174.900 -0.053 0.000 0.990 16 G CA -0.028 45.043 45.100 -0.049 0.000 0.627 16 G HN 0.611 nan 8.290 nan 0.000 0.522 17 D N 0.025 120.394 120.400 -0.052 0.000 2.451 17 D HA 0.528 5.167 4.640 -0.001 0.000 0.259 17 D C 0.518 176.774 176.300 -0.073 0.000 1.201 17 D CA -0.118 53.850 54.000 -0.053 0.000 1.028 17 D CB 0.538 41.315 40.800 -0.040 0.000 1.095 17 D HN 0.355 nan 8.370 nan 0.000 0.539 18 Q N 0.053 119.810 119.800 -0.072 0.000 2.271 18 Q HA 0.607 4.947 4.340 -0.001 0.000 0.258 18 Q C -1.566 174.377 176.000 -0.096 0.000 0.936 18 Q CA -0.834 54.913 55.803 -0.093 0.000 0.909 18 Q CB 1.342 30.031 28.738 -0.081 0.000 1.253 18 Q HN 0.459 nan 8.270 nan 0.000 0.440 19 A N 2.792 125.534 122.820 -0.131 0.000 2.325 19 A HA 0.677 4.996 4.320 -0.001 0.000 0.333 19 A C -0.947 176.541 177.584 -0.160 0.000 1.155 19 A CA -0.520 51.433 52.037 -0.140 0.000 0.814 19 A CB 1.932 20.826 19.000 -0.176 0.000 1.206 19 A HN 0.583 nan 8.150 nan 0.000 0.482 20 S N 1.405 117.023 115.700 -0.137 0.000 2.677 20 S HA 0.643 5.112 4.470 -0.001 0.000 0.283 20 S C -1.144 173.387 174.600 -0.115 0.000 1.159 20 S CA -0.443 57.677 58.200 -0.133 0.000 1.001 20 S CB 0.159 63.309 63.200 -0.083 0.000 1.032 20 S HN 0.530 nan 8.310 nan 0.000 0.487 21 I N 3.606 124.079 120.570 -0.163 0.000 2.406 21 I HA 0.428 4.597 4.170 -0.001 0.000 0.290 21 I C 0.071 176.227 176.117 0.064 0.000 0.999 21 I CA -0.483 60.775 61.300 -0.071 0.000 1.124 21 I CB 2.250 40.162 38.000 -0.146 0.000 1.289 21 I HN 0.445 nan 8.210 nan 0.000 0.441 22 S N 4.096 119.905 115.700 0.181 0.000 2.651 22 S HA 0.602 5.071 4.470 -0.001 0.000 0.291 22 S C -0.867 173.969 174.600 0.392 0.000 1.141 22 S CA -0.608 57.755 58.200 0.270 0.000 1.027 22 S CB 2.027 65.319 63.200 0.154 0.000 1.043 22 S HN 0.755 nan 8.310 nan 0.000 0.530 23 c N 2.479 121.325 118.600 0.409 0.000 2.782 23 c HA 0.724 5.293 4.570 -0.001 0.000 0.328 23 c C -1.092 173.167 174.090 0.282 0.000 1.145 23 c CA -0.524 55.992 56.329 0.311 0.000 1.358 23 c CB 0.700 43.331 42.510 0.202 0.000 1.841 23 c HN 1.011 nan 8.230 nan 0.000 0.477 24 R N 2.713 123.332 120.500 0.198 0.000 2.744 24 R HA 0.728 5.067 4.340 -0.001 0.000 0.279 24 R C -0.807 175.583 176.300 0.149 0.000 0.977 24 R CA -0.278 55.926 56.100 0.174 0.000 0.906 24 R CB 2.555 32.919 30.300 0.105 0.000 1.197 24 R HN 0.888 nan 8.270 nan 0.000 0.463 25 S N -0.270 115.526 115.700 0.160 0.000 2.532 25 S HA 0.249 4.718 4.470 -0.001 0.000 0.301 25 S C 0.632 175.284 174.600 0.086 0.000 1.083 25 S CA -0.854 57.417 58.200 0.119 0.000 1.025 25 S CB 1.991 65.280 63.200 0.149 0.000 1.056 25 S HN 0.545 nan 8.310 nan 0.000 0.494 26 S N 2.015 117.753 115.700 0.063 0.000 2.370 26 S HA 0.004 4.473 4.470 -0.001 0.000 0.226 26 S C 1.566 176.192 174.600 0.042 0.000 1.033 26 S CA 1.525 59.752 58.200 0.044 0.000 1.011 26 S CB -0.554 62.664 63.200 0.031 0.000 0.852 26 S HN 1.026 nan 8.310 nan 0.000 0.457 27 G N 1.582 110.439 108.800 0.095 0.000 2.571 27 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.204 27 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.204 27 G C 0.829 175.768 174.900 0.064 0.000 1.315 27 G CA 0.229 45.378 45.100 0.081 0.000 0.593 27 G HN 0.528 nan 8.290 nan 0.000 1.002 28 N N 1.117 119.862 118.700 0.075 0.000 2.609 28 N HA 0.209 4.948 4.740 -0.001 0.000 0.190 28 N C 1.638 177.171 175.510 0.038 0.000 1.157 28 N CA 1.385 54.473 53.050 0.064 0.000 0.918 28 N CB -0.222 38.321 38.487 0.093 0.000 0.978 28 N HN 0.804 nan 8.380 nan 0.000 0.448 29 G N -1.152 107.664 108.800 0.027 0.000 2.213 29 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.236 29 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.236 29 G C -0.299 174.573 174.900 -0.045 0.000 0.991 29 G CA 0.063 45.163 45.100 0.001 0.000 0.629 29 G HN 0.576 nan 8.290 nan 0.000 0.517 30 N N 0.375 119.016 118.700 -0.098 0.000 2.493 30 N HA 0.586 5.325 4.740 -0.001 0.000 0.275 30 N C -0.471 174.843 175.510 -0.326 0.000 1.186 30 N CA 0.337 53.224 53.050 -0.273 0.000 0.978 30 N CB 1.060 39.234 38.487 -0.522 0.000 1.184 30 N HN 0.072 nan 8.380 nan 0.000 0.487 31 T N 1.712 116.046 114.554 -0.366 0.000 2.842 31 T HA 0.202 4.551 4.350 -0.001 0.000 0.308 31 T C -0.786 173.682 174.700 -0.387 0.000 1.041 31 T CA -0.329 61.610 62.100 -0.268 0.000 0.964 31 T CB -0.186 68.621 68.868 -0.102 0.000 0.972 31 T HN 0.338 nan 8.240 nan 0.000 0.460 32 Y N 3.489 123.684 120.300 -0.174 0.000 2.724 32 Y HA 0.282 4.831 4.550 -0.002 0.000 0.354 32 Y C 0.415 176.152 175.900 -0.273 0.000 1.270 32 Y CA -0.808 57.184 58.100 -0.181 0.000 1.902 32 Y CB 0.010 38.347 38.460 -0.205 0.000 1.981 32 Y HN 0.346 nan 8.280 nan 0.000 0.428 33 L N 2.834 123.911 121.223 -0.244 0.000 2.272 33 L HA 0.498 4.837 4.340 -0.001 0.000 0.289 33 L C -0.485 176.240 176.870 -0.241 0.000 1.032 33 L CA -0.171 54.417 54.840 -0.419 0.000 0.810 33 L CB 0.975 42.526 42.059 -0.847 0.000 1.205 33 L HN 0.492 nan 8.230 nan 0.000 0.422 34 E N 3.835 123.917 120.200 -0.197 0.000 2.378 34 E HA 0.447 4.797 4.350 -0.001 0.000 0.265 34 E C -1.824 174.607 176.600 -0.281 0.000 0.932 34 E CA -0.561 55.768 56.400 -0.119 0.000 0.795 34 E CB 1.915 31.606 29.700 -0.016 0.000 1.296 34 E HN 0.512 nan 8.360 nan 0.000 0.438 35 W N 0.653 121.872 121.300 -0.135 0.000 2.739 35 W HA 0.434 5.094 4.660 -0.001 0.000 0.331 35 W C -1.129 175.238 176.519 -0.255 0.000 1.049 35 W CA -0.405 56.932 57.345 -0.013 0.000 1.234 35 W CB 1.111 30.614 29.460 0.071 0.000 1.404 35 W HN 0.418 nan 8.180 nan 0.000 0.477 36 Y N 2.861 123.403 120.300 0.403 0.000 2.524 36 Y HA 0.672 5.221 4.550 -0.001 0.000 0.344 36 Y C -0.554 175.477 175.900 0.219 0.000 1.012 36 Y CA -1.389 56.849 58.100 0.230 0.000 1.068 36 Y CB 1.814 40.377 38.460 0.171 0.000 1.249 36 Y HN 0.167 nan 8.280 nan 0.000 0.468 37 L N 2.688 124.010 121.223 0.164 0.000 2.381 37 L HA 0.510 4.849 4.340 -0.001 0.000 0.274 37 L C -1.102 175.758 176.870 -0.017 0.000 0.988 37 L CA -0.680 54.078 54.840 -0.136 0.000 0.824 37 L CB 1.924 43.778 42.059 -0.342 0.000 1.263 37 L HN 0.731 nan 8.230 nan 0.000 0.410 38 Q N 4.408 124.214 119.800 0.011 0.000 2.425 38 Q HA 0.404 4.743 4.340 -0.001 0.000 0.254 38 Q C -1.021 174.977 176.000 -0.003 0.000 1.032 38 Q CA -0.550 55.287 55.803 0.057 0.000 0.798 38 Q CB 0.878 29.732 28.738 0.194 0.000 1.210 38 Q HN 0.651 nan 8.270 nan 0.000 0.491 39 K N 3.809 124.199 120.400 -0.017 0.000 2.154 39 K HA 0.319 4.639 4.320 -0.001 0.000 0.264 39 K C -2.412 174.192 176.600 0.007 0.000 1.008 39 K CA -1.829 54.452 56.287 -0.010 0.000 0.937 39 K CB 0.481 32.977 32.500 -0.006 0.000 1.002 39 K HN 0.414 nan 8.250 nan 0.000 0.469 40 P HA -0.103 nan 4.420 nan 0.000 0.256 40 P C 0.191 177.498 177.300 0.011 0.000 1.173 40 P CA 1.159 64.269 63.100 0.017 0.000 0.768 40 P CB 0.125 31.834 31.700 0.017 0.000 0.758 41 G N 2.157 110.963 108.800 0.011 0.000 2.198 41 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 41 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 41 G C -0.216 174.682 174.900 -0.003 0.000 1.042 41 G CA -0.350 44.752 45.100 0.004 0.000 0.791 41 G HN 0.568 nan 8.290 nan 0.000 0.502 42 Q N -0.598 119.198 119.800 -0.006 0.000 2.416 42 Q HA 0.608 4.947 4.340 -0.001 0.000 0.281 42 Q C 0.211 176.196 176.000 -0.025 0.000 1.067 42 Q CA -0.361 55.434 55.803 -0.013 0.000 0.809 42 Q CB 1.954 30.688 28.738 -0.007 0.000 1.418 42 Q HN 0.593 nan 8.270 nan 0.000 0.411 43 S N 0.475 116.152 115.700 -0.038 0.000 2.600 43 S HA 0.451 4.920 4.470 -0.001 0.000 0.265 43 S C -2.380 172.186 174.600 -0.056 0.000 1.325 43 S CA -1.012 57.147 58.200 -0.067 0.000 1.002 43 S CB 0.076 63.231 63.200 -0.075 0.000 0.921 43 S HN 0.270 nan 8.310 nan 0.000 0.554 44 P HA 0.245 nan 4.420 nan 0.000 0.269 44 P C -0.894 176.433 177.300 0.045 0.000 1.215 44 P CA -0.372 62.711 63.100 -0.029 0.000 0.780 44 P CB 0.253 31.858 31.700 -0.157 0.000 0.898 45 K N 2.026 122.491 120.400 0.109 0.000 2.345 45 K HA 0.543 4.863 4.320 -0.001 0.000 0.255 45 K C -0.908 175.733 176.600 0.068 0.000 0.934 45 K CA -1.171 55.161 56.287 0.074 0.000 0.801 45 K CB 1.113 33.623 32.500 0.016 0.000 1.137 45 K HN 0.114 nan 8.250 nan 0.000 0.424 46 L N 3.719 124.897 121.223 -0.074 0.000 2.490 46 L HA 0.043 4.383 4.340 -0.001 0.000 0.274 46 L C -0.184 176.537 176.870 -0.249 0.000 1.201 46 L CA 0.120 54.707 54.840 -0.422 0.000 0.869 46 L CB 0.419 42.075 42.059 -0.671 0.000 1.123 46 L HN 0.931 nan 8.230 nan 0.000 0.484 47 L N 5.218 126.312 121.223 -0.215 0.000 2.541 47 L HA 0.433 4.772 4.340 -0.001 0.000 0.187 47 L C 0.122 177.029 176.870 0.062 0.000 1.098 47 L CA 0.627 55.413 54.840 -0.090 0.000 0.846 47 L CB -0.092 41.875 42.059 -0.154 0.000 1.151 47 L HN 0.506 nan 8.230 nan 0.000 0.492 48 I N -1.268 119.361 120.570 0.098 0.000 2.730 48 I HA 0.349 4.518 4.170 -0.001 0.000 0.298 48 I C -1.087 175.135 176.117 0.175 0.000 1.089 48 I CA -0.745 60.657 61.300 0.171 0.000 1.041 48 I CB 2.116 40.251 38.000 0.225 0.000 1.235 48 I HN 0.115 nan 8.210 nan 0.000 0.423 49 Y N 2.053 122.391 120.300 0.064 0.000 2.605 49 Y HA 0.608 5.157 4.550 -0.002 0.000 0.343 49 Y C -0.088 175.829 175.900 0.028 0.000 1.036 49 Y CA -2.119 55.996 58.100 0.024 0.000 1.065 49 Y CB 1.055 39.538 38.460 0.037 0.000 1.288 49 Y HN 0.506 nan 8.280 nan 0.000 0.481 50 K N 3.185 123.596 120.400 0.019 0.000 3.278 50 K HA -0.278 4.041 4.320 -0.001 0.000 0.270 50 K C 0.132 176.646 176.600 -0.144 0.000 0.955 50 K CA 1.224 57.432 56.287 -0.131 0.000 0.723 50 K CB -1.448 30.966 32.500 -0.142 0.000 1.382 50 K HN 0.935 nan 8.250 nan 0.000 0.461 51 I N -3.602 116.920 120.570 -0.080 0.000 4.407 51 I HA -0.509 3.660 4.170 -0.001 0.000 0.066 51 I C 0.971 177.146 176.117 0.097 0.000 0.591 51 I CA 2.276 63.598 61.300 0.037 0.000 1.050 51 I CB -1.406 36.654 38.000 0.100 0.000 0.939 51 I HN 0.567 nan 8.210 nan 0.000 0.169 52 S N -0.883 114.807 115.700 -0.017 0.000 2.893 52 S HA 0.295 4.765 4.470 -0.001 0.000 0.258 52 S C -0.026 174.507 174.600 -0.112 0.000 1.034 52 S CA -0.468 57.722 58.200 -0.016 0.000 1.167 52 S CB -0.099 63.104 63.200 0.004 0.000 1.137 52 S HN 0.496 nan 8.310 nan 0.000 0.650 53 N N 2.509 121.023 118.700 -0.310 0.000 2.408 53 N HA 0.289 5.028 4.740 -0.001 0.000 0.257 53 N C -0.348 175.005 175.510 -0.261 0.000 1.064 53 N CA -0.403 52.367 53.050 -0.466 0.000 0.952 53 N CB 0.605 38.410 38.487 -1.137 0.000 1.093 53 N HN 0.200 nan 8.380 nan 0.000 0.490 54 R N 1.647 122.136 120.500 -0.019 0.000 2.590 54 R HA 0.128 4.467 4.340 -0.001 0.000 0.274 54 R C -0.255 176.222 176.300 0.294 0.000 1.061 54 R CA -0.149 56.030 56.100 0.131 0.000 1.081 54 R CB 0.461 30.827 30.300 0.110 0.000 0.984 54 R HN 0.438 nan 8.270 nan 0.000 0.448 55 F N 0.666 120.726 119.950 0.183 0.000 2.378 55 F HA 0.125 4.651 4.527 -0.001 0.000 0.319 55 F C 0.259 176.115 175.800 0.094 0.000 1.155 55 F CA -0.212 57.900 58.000 0.186 0.000 1.157 55 F CB 1.029 40.085 39.000 0.094 0.000 1.252 55 F HN 0.413 nan 8.300 nan 0.000 0.550 56 S N 2.101 117.275 115.700 -0.876 0.000 2.558 56 S HA 0.340 4.809 4.470 -0.001 0.000 0.293 56 S C 0.997 175.468 174.600 -0.214 0.000 1.292 56 S CA 0.608 58.489 58.200 -0.533 0.000 1.063 56 S CB 0.053 62.827 63.200 -0.709 0.000 0.831 56 S HN 1.328 nan 8.310 nan 0.000 0.499 57 G N 1.520 110.272 108.800 -0.081 0.000 2.267 57 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 57 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 57 G C 0.193 175.129 174.900 0.060 0.000 0.998 57 G CA 0.084 45.187 45.100 0.004 0.000 0.620 57 G HN 0.773 nan 8.290 nan 0.000 0.529 58 V N 3.070 123.033 119.914 0.081 0.000 2.521 58 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 58 V C -1.136 175.066 176.094 0.180 0.000 1.034 58 V CA -0.950 61.413 62.300 0.105 0.000 1.045 58 V CB 1.070 32.933 31.823 0.067 0.000 0.974 58 V HN 0.169 nan 8.190 nan 0.000 0.480 59 P HA 0.024 nan 4.420 nan 0.000 0.265 59 P C 0.373 177.828 177.300 0.259 0.000 1.187 59 P CA 0.025 63.282 63.100 0.262 0.000 0.766 59 P CB 0.407 32.293 31.700 0.310 0.000 0.820 60 D N 2.343 122.817 120.400 0.123 0.000 2.392 60 D HA -0.089 4.550 4.640 -0.001 0.000 0.228 60 D C 1.452 177.771 176.300 0.032 0.000 1.003 60 D CA 0.739 54.787 54.000 0.081 0.000 0.917 60 D CB 0.021 40.843 40.800 0.038 0.000 0.890 60 D HN 0.407 nan 8.370 nan 0.000 0.532 61 R N -0.194 120.287 120.500 -0.032 0.000 2.148 61 R HA -0.006 4.333 4.340 -0.001 0.000 0.227 61 R C 0.459 176.587 176.300 -0.287 0.000 1.103 61 R CA 0.387 56.361 56.100 -0.210 0.000 0.983 61 R CB -0.011 30.068 30.300 -0.368 0.000 0.874 61 R HN 0.091 nan 8.270 nan 0.000 0.451 62 F N 0.709 120.647 119.950 -0.021 0.000 2.384 62 F HA 0.192 4.718 4.527 -0.002 0.000 0.338 62 F C 0.549 176.318 175.800 -0.052 0.000 1.103 62 F CA -0.339 57.634 58.000 -0.044 0.000 1.157 62 F CB 1.454 40.453 39.000 -0.001 0.000 1.167 62 F HN -0.131 nan 8.300 nan 0.000 0.529 63 S N 0.749 116.498 115.700 0.081 0.000 2.543 63 S HA 0.781 5.250 4.470 -0.001 0.000 0.273 63 S C -0.784 173.799 174.600 -0.030 0.000 1.152 63 S CA -0.915 57.300 58.200 0.025 0.000 0.910 63 S CB 1.233 64.430 63.200 -0.004 0.000 1.105 63 S HN 0.973 nan 8.310 nan 0.000 0.465 64 G N 0.814 109.619 108.800 0.009 0.000 2.473 64 G HA2 0.828 4.787 3.960 -0.001 0.000 0.321 64 G HA3 0.828 4.787 3.960 -0.001 0.000 0.321 64 G C -0.533 174.426 174.900 0.100 0.000 1.200 64 G CA -0.463 44.666 45.100 0.047 0.000 0.963 64 G HN 1.678 nan 8.290 nan 0.000 0.483 65 S N -1.237 114.562 115.700 0.166 0.000 2.672 65 S HA 0.951 5.420 4.470 -0.001 0.000 0.271 65 S C -0.132 174.600 174.600 0.220 0.000 1.171 65 S CA -0.027 58.260 58.200 0.145 0.000 0.817 65 S CB 1.548 64.785 63.200 0.063 0.000 1.150 65 S HN 2.593 nan 8.310 nan 0.000 0.478 66 G N -0.380 108.486 108.800 0.111 0.000 2.355 66 G HA2 0.430 4.389 3.960 -0.001 0.000 0.619 66 G HA3 0.430 4.389 3.960 -0.001 0.000 0.619 66 G C -1.095 173.750 174.900 -0.091 0.000 1.337 66 G CA -0.264 44.803 45.100 -0.054 0.000 0.993 66 G HN 1.551 nan 8.290 nan 0.000 0.599 67 S N -0.969 114.494 115.700 -0.396 0.000 2.543 67 S HA 0.713 5.182 4.470 -0.001 0.000 0.273 67 S C 1.064 175.494 174.600 -0.283 0.000 1.152 67 S CA 1.018 59.111 58.200 -0.178 0.000 0.910 67 S CB 1.259 64.413 63.200 -0.076 0.000 1.105 67 S HN 2.796 nan 8.310 nan 0.000 0.465 68 G N 2.443 111.252 108.800 0.015 0.000 3.781 68 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.224 68 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.224 68 G C 0.788 175.762 174.900 0.124 0.000 1.335 68 G CA 1.763 46.911 45.100 0.080 0.000 1.052 68 G HN 0.878 nan 8.290 nan 0.000 0.598 69 T N -0.521 113.942 114.554 -0.151 0.000 3.074 69 T HA 0.290 4.639 4.350 -0.001 0.000 0.258 69 T C -0.288 174.265 174.700 -0.244 0.000 0.891 69 T CA 0.511 62.598 62.100 -0.022 0.000 0.867 69 T CB 0.848 69.723 68.868 0.011 0.000 1.261 69 T HN 0.384 nan 8.240 nan 0.000 0.537 70 D N 1.012 121.039 120.400 -0.622 0.000 2.303 70 D HA 0.580 5.220 4.640 -0.001 0.000 0.236 70 D C -1.291 174.501 176.300 -0.847 0.000 1.068 70 D CA -0.192 53.522 54.000 -0.477 0.000 0.830 70 D CB 0.853 41.509 40.800 -0.239 0.000 1.109 70 D HN 0.087 nan 8.370 nan 0.000 0.496 71 F N 0.801 120.830 119.950 0.131 0.000 2.563 71 F HA 0.590 5.116 4.527 -0.002 0.000 0.316 71 F C 0.271 176.256 175.800 0.309 0.000 1.076 71 F CA -0.759 57.369 58.000 0.213 0.000 0.921 71 F CB 2.304 41.440 39.000 0.228 0.000 1.209 71 F HN -0.000 nan 8.300 nan 0.000 0.462 72 T N 3.117 117.927 114.554 0.427 0.000 2.893 72 T HA 0.606 4.955 4.350 -0.001 0.000 0.293 72 T C -1.674 173.033 174.700 0.013 0.000 1.027 72 T CA -0.538 61.695 62.100 0.221 0.000 0.988 72 T CB 2.010 70.923 68.868 0.075 0.000 1.043 72 T HN 0.474 nan 8.240 nan 0.000 0.461 73 L N 2.562 123.555 121.223 -0.384 0.000 2.341 73 L HA 0.718 5.057 4.340 -0.001 0.000 0.278 73 L C -1.052 175.576 176.870 -0.403 0.000 1.005 73 L CA -0.291 54.112 54.840 -0.729 0.000 0.818 73 L CB 1.121 42.171 42.059 -1.682 0.000 1.259 73 L HN 0.526 nan 8.230 nan 0.000 0.418 74 K N 5.706 125.946 120.400 -0.268 0.000 2.471 74 K HA 0.533 4.852 4.320 -0.001 0.000 0.252 74 K C -1.416 175.058 176.600 -0.209 0.000 0.938 74 K CA -0.579 55.586 56.287 -0.204 0.000 0.796 74 K CB 2.062 34.481 32.500 -0.136 0.000 1.161 74 K HN 0.426 nan 8.250 nan 0.000 0.425 75 I N 2.890 123.304 120.570 -0.259 0.000 2.310 75 I HA -0.008 4.161 4.170 -0.001 0.000 0.287 75 I C 1.488 177.445 176.117 -0.266 0.000 1.073 75 I CA 0.076 61.157 61.300 -0.365 0.000 1.216 75 I CB 1.149 38.910 38.000 -0.399 0.000 1.415 75 I HN 0.710 nan 8.210 nan 0.000 0.480 76 S N 6.043 121.601 115.700 -0.236 0.000 2.372 76 S HA -0.204 4.266 4.470 -0.001 0.000 0.227 76 S C 0.892 175.404 174.600 -0.146 0.000 1.044 76 S CA 0.962 59.065 58.200 -0.161 0.000 1.050 76 S CB -0.287 62.833 63.200 -0.134 0.000 0.901 76 S HN 0.685 nan 8.310 nan 0.000 0.447 77 R N 0.224 120.621 120.500 -0.173 0.000 2.500 77 R HA 0.659 4.999 4.340 -0.001 0.000 0.299 77 R C -1.694 174.513 176.300 -0.155 0.000 1.038 77 R CA -0.792 55.229 56.100 -0.133 0.000 0.903 77 R CB 1.309 31.548 30.300 -0.101 0.000 1.177 77 R HN 0.060 nan 8.270 nan 0.000 0.455 78 V N 3.272 123.109 119.914 -0.128 0.000 2.585 78 V HA 0.064 4.183 4.120 -0.001 0.000 0.296 78 V C 0.479 176.532 176.094 -0.068 0.000 1.035 78 V CA 0.379 62.615 62.300 -0.107 0.000 1.084 78 V CB 0.735 32.513 31.823 -0.075 0.000 0.953 78 V HN 0.758 nan 8.190 nan 0.000 0.483 79 E N 2.631 122.802 120.200 -0.048 0.000 2.249 79 E HA 0.573 4.922 4.350 -0.001 0.000 0.263 79 E C 0.902 177.508 176.600 0.010 0.000 0.950 79 E CA -0.366 56.023 56.400 -0.018 0.000 0.827 79 E CB 1.849 31.544 29.700 -0.008 0.000 1.220 79 E HN 0.627 nan 8.360 nan 0.000 0.411 80 A N 1.624 124.447 122.820 0.005 0.000 2.024 80 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 80 A C 1.753 179.357 177.584 0.033 0.000 1.164 80 A CA 1.933 53.975 52.037 0.008 0.000 0.643 80 A CB -0.699 18.295 19.000 -0.009 0.000 0.806 80 A HN 0.742 nan 8.150 nan 0.000 0.451 81 E N -0.372 119.858 120.200 0.050 0.000 2.418 81 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 81 E C 0.088 176.764 176.600 0.127 0.000 1.026 81 E CA 0.883 57.328 56.400 0.075 0.000 0.862 81 E CB -0.271 29.477 29.700 0.079 0.000 0.799 81 E HN 0.433 nan 8.360 nan 0.000 0.518 82 D N 1.045 121.540 120.400 0.158 0.000 2.349 82 D HA 0.050 4.689 4.640 -0.001 0.000 0.224 82 D C 0.371 176.830 176.300 0.265 0.000 1.029 82 D CA 0.147 54.315 54.000 0.279 0.000 0.879 82 D CB 0.000 40.957 40.800 0.262 0.000 0.906 82 D HN 0.240 nan 8.370 nan 0.000 0.528 83 L N 0.659 121.971 121.223 0.150 0.000 2.513 83 L HA 0.351 4.690 4.340 -0.001 0.000 0.272 83 L C 0.825 177.749 176.870 0.089 0.000 1.187 83 L CA 0.448 55.360 54.840 0.120 0.000 0.895 83 L CB 0.164 42.258 42.059 0.057 0.000 1.147 83 L HN 0.187 nan 8.230 nan 0.000 0.483 84 G N 3.066 111.926 108.800 0.100 0.000 2.343 84 G HA2 0.226 4.185 3.960 -0.001 0.000 0.289 84 G HA3 0.226 4.185 3.960 -0.001 0.000 0.289 84 G C -1.937 172.967 174.900 0.007 0.000 1.295 84 G CA -0.661 44.440 45.100 0.002 0.000 0.869 84 G HN 0.411 nan 8.290 nan 0.000 0.522 85 V N 0.658 120.517 119.914 -0.091 0.000 2.417 85 V HA 0.600 4.720 4.120 -0.001 0.000 0.291 85 V C -1.022 174.919 176.094 -0.256 0.000 1.024 85 V CA -0.649 61.580 62.300 -0.118 0.000 0.861 85 V CB 1.067 32.781 31.823 -0.181 0.000 0.985 85 V HN 0.573 nan 8.190 nan 0.000 0.436 86 Y N 4.174 124.421 120.300 -0.089 0.000 2.342 86 Y HA 0.680 5.229 4.550 -0.002 0.000 0.334 86 Y C -0.401 175.538 175.900 0.066 0.000 1.067 86 Y CA -0.603 57.570 58.100 0.122 0.000 1.128 86 Y CB 1.342 39.931 38.460 0.215 0.000 1.200 86 Y HN 0.537 nan 8.280 nan 0.000 0.464 87 Y N 1.114 121.728 120.300 0.523 0.000 2.499 87 Y HA 0.580 5.129 4.550 -0.002 0.000 0.347 87 Y C -0.122 175.982 175.900 0.341 0.000 0.987 87 Y CA -1.646 56.708 58.100 0.423 0.000 1.044 87 Y CB 1.366 40.048 38.460 0.369 0.000 1.245 87 Y HN 0.713 nan 8.280 nan 0.000 0.461 88 c N 0.921 119.597 118.600 0.126 0.000 2.397 88 c HA 0.863 5.432 4.570 -0.001 0.000 0.343 88 c C -0.765 173.306 174.090 -0.031 0.000 1.188 88 c CA -1.191 54.827 56.329 -0.517 0.000 1.992 88 c CB 0.382 42.218 42.510 -1.124 0.000 2.358 88 c HN 0.780 nan 8.230 nan 0.000 0.518 89 F N 2.409 122.176 119.950 -0.304 0.000 2.578 89 F HA 0.637 5.163 4.527 -0.001 0.000 0.311 89 F C -0.874 174.721 175.800 -0.343 0.000 1.094 89 F CA -0.463 57.334 58.000 -0.338 0.000 0.923 89 F CB 1.952 40.748 39.000 -0.341 0.000 1.230 89 F HN 0.835 nan 8.300 nan 0.000 0.450 90 Q N 3.402 122.506 119.800 -1.160 0.000 2.333 90 Q HA 0.619 4.958 4.340 -0.001 0.000 0.268 90 Q C -0.634 174.641 176.000 -1.207 0.000 1.007 90 Q CA -0.683 54.596 55.803 -0.872 0.000 0.810 90 Q CB 1.628 30.085 28.738 -0.468 0.000 1.264 90 Q HN 0.876 nan 8.270 nan 0.000 0.452 91 G N 1.650 109.939 108.800 -0.853 0.000 3.936 91 G HA2 0.210 4.169 3.960 -0.001 0.000 0.296 91 G HA3 0.210 4.169 3.960 -0.001 0.000 0.296 91 G C 0.119 174.663 174.900 -0.594 0.000 1.121 91 G CA -0.196 44.337 45.100 -0.945 0.000 0.899 91 G HN 0.587 nan 8.290 nan 0.000 0.542 92 S N -0.078 115.458 115.700 -0.274 0.000 2.427 92 S HA 0.157 4.626 4.470 -0.001 0.000 0.224 92 S C 0.493 174.929 174.600 -0.273 0.000 1.047 92 S CA 0.313 58.361 58.200 -0.253 0.000 0.953 92 S CB 0.124 63.085 63.200 -0.399 0.000 0.824 92 S HN 0.458 nan 8.310 nan 0.000 0.502 93 H N 0.407 119.574 119.070 0.162 0.000 2.538 93 H HA 0.479 5.034 4.556 -0.001 0.000 0.353 93 H C -0.751 174.549 175.328 -0.046 0.000 1.109 93 H CA -0.704 55.391 56.048 0.079 0.000 1.192 93 H CB 1.176 30.945 29.762 0.012 0.000 1.555 93 H HN -0.054 nan 8.280 nan 0.000 0.518 94 V N 5.384 125.235 119.914 -0.106 0.000 2.583 94 V HA 0.138 4.257 4.120 -0.001 0.000 0.287 94 V C -1.497 174.477 176.094 -0.200 0.000 1.051 94 V CA -1.120 60.921 62.300 -0.432 0.000 1.010 94 V CB 0.896 32.485 31.823 -0.391 0.000 0.988 94 V HN 0.660 nan 8.190 nan 0.000 0.478 95 P HA 0.299 nan 4.420 nan 0.000 0.284 95 P C -1.236 175.916 177.300 -0.247 0.000 1.253 95 P CA -0.502 62.421 63.100 -0.296 0.000 0.800 95 P CB 0.513 32.134 31.700 -0.131 0.000 0.961 96 Y N 0.892 121.155 120.300 -0.061 0.000 2.497 96 Y HA 0.312 4.861 4.550 -0.001 0.000 0.334 96 Y C 1.614 177.428 175.900 -0.144 0.000 1.199 96 Y CA 0.025 57.999 58.100 -0.209 0.000 1.425 96 Y CB 0.018 38.393 38.460 -0.142 0.000 1.291 96 Y HN 0.367 nan 8.280 nan 0.000 0.562 97 T N -0.067 114.387 114.554 -0.167 0.000 2.906 97 T HA 0.765 5.114 4.350 -0.001 0.000 0.295 97 T C -0.944 173.694 174.700 -0.103 0.000 1.061 97 T CA -0.926 61.166 62.100 -0.014 0.000 1.000 97 T CB 1.267 70.145 68.868 0.016 0.000 1.103 97 T HN 0.208 nan 8.240 nan 0.000 0.486 98 F N 0.338 120.380 119.950 0.153 0.000 2.497 98 F HA 0.729 5.255 4.527 -0.002 0.000 0.331 98 F C 1.298 177.183 175.800 0.142 0.000 1.060 98 F CA -0.456 57.662 58.000 0.197 0.000 0.989 98 F CB 1.290 40.371 39.000 0.134 0.000 1.245 98 F HN 0.999 nan 8.300 nan 0.000 0.486 99 G N -0.301 108.729 108.800 0.384 0.000 2.562 99 G HA2 0.399 4.358 3.960 -0.001 0.000 0.275 99 G HA3 0.399 4.358 3.960 -0.001 0.000 0.275 99 G C 0.930 176.039 174.900 0.348 0.000 1.196 99 G CA -0.301 44.963 45.100 0.274 0.000 0.908 99 G HN 0.907 nan 8.290 nan 0.000 0.524 100 G N -1.225 107.717 108.800 0.236 0.000 2.509 100 G HA2 0.430 4.389 3.960 -0.001 0.000 0.218 100 G HA3 0.430 4.389 3.960 -0.001 0.000 0.218 100 G C 1.018 176.017 174.900 0.165 0.000 1.124 100 G CA 1.046 46.268 45.100 0.204 0.000 0.776 100 G HN 2.022 nan 8.290 nan 0.000 0.547 101 G N -2.190 106.662 108.800 0.086 0.000 2.712 101 G HA2 0.196 4.156 3.960 -0.001 0.000 0.686 101 G HA3 0.196 4.156 3.960 -0.001 0.000 0.686 101 G C -0.616 174.243 174.900 -0.067 0.000 1.181 101 G CA -0.343 44.600 45.100 -0.262 0.000 0.762 101 G HN 0.645 nan 8.290 nan 0.000 0.641 102 T N 2.022 116.556 114.554 -0.033 0.000 2.890 102 T HA 0.465 4.814 4.350 -0.001 0.000 0.295 102 T C 0.168 174.926 174.700 0.097 0.000 0.993 102 T CA -0.626 61.516 62.100 0.071 0.000 0.979 102 T CB 1.501 70.450 68.868 0.135 0.000 0.967 102 T HN 0.697 nan 8.240 nan 0.000 0.441 103 K N 3.518 123.961 120.400 0.071 0.000 2.316 103 K HA 0.373 4.692 4.320 -0.001 0.000 0.289 103 K C -0.427 176.254 176.600 0.136 0.000 1.070 103 K CA -0.706 55.640 56.287 0.099 0.000 0.928 103 K CB 0.394 32.937 32.500 0.071 0.000 1.039 103 K HN 0.364 nan 8.250 nan 0.000 0.480 104 L N 4.356 125.701 121.223 0.203 0.000 2.290 104 L HA 0.223 4.563 4.340 -0.001 0.000 0.284 104 L C -0.395 176.565 176.870 0.150 0.000 1.078 104 L CA 0.483 55.429 54.840 0.176 0.000 0.815 104 L CB 0.957 43.181 42.059 0.275 0.000 1.162 104 L HN 0.690 nan 8.230 nan 0.000 0.435 105 E N 5.017 125.294 120.200 0.129 0.000 2.227 105 E HA 0.370 4.719 4.350 -0.001 0.000 0.268 105 E C -1.277 175.397 176.600 0.124 0.000 0.907 105 E CA -0.923 55.569 56.400 0.153 0.000 0.786 105 E CB 1.405 31.230 29.700 0.207 0.000 1.191 105 E HN 0.491 nan 8.360 nan 0.000 0.411 106 I N 3.738 124.369 120.570 0.102 0.000 2.325 106 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 106 I C 0.336 176.461 176.117 0.014 0.000 1.019 106 I CA -0.350 60.970 61.300 0.033 0.000 1.302 106 I CB 0.888 38.871 38.000 -0.027 0.000 1.401 106 I HN 0.446 nan 8.210 nan 0.000 0.485 107 K N 6.869 127.273 120.400 0.008 0.000 2.276 107 K HA 0.407 4.726 4.320 -0.001 0.000 0.283 107 K C -0.067 176.398 176.600 -0.225 0.000 1.044 107 K CA -0.382 55.895 56.287 -0.016 0.000 0.944 107 K CB 1.119 33.655 32.500 0.060 0.000 1.012 107 K HN 0.612 nan 8.250 nan 0.000 0.472 108 R N 0.837 121.012 120.500 -0.542 0.000 2.846 108 R HA 0.596 4.935 4.340 -0.001 0.000 0.263 108 R C -1.232 174.890 176.300 -0.297 0.000 1.080 108 R CA -0.952 54.892 56.100 -0.428 0.000 0.961 108 R CB 0.298 30.304 30.300 -0.491 0.000 1.231 108 R HN 0.444 nan 8.270 nan 0.000 0.465 109 A N 0.806 123.549 122.820 -0.129 0.000 2.507 109 A HA 0.206 4.525 4.320 -0.001 0.000 0.235 109 A C -0.570 177.084 177.584 0.117 0.000 1.070 109 A CA 0.020 52.062 52.037 0.008 0.000 0.768 109 A CB -0.314 18.694 19.000 0.013 0.000 1.011 109 A HN 0.658 nan 8.150 nan 0.000 0.502 110 D N 0.133 120.659 120.400 0.210 0.000 2.400 110 D HA 0.455 5.094 4.640 -0.001 0.000 0.238 110 D C 0.100 176.560 176.300 0.266 0.000 1.157 110 D CA 1.508 55.699 54.000 0.319 0.000 0.889 110 D CB 0.872 41.810 40.800 0.230 0.000 1.199 110 D HN 0.780 nan 8.370 nan 0.000 0.436 111 A N 0.790 123.817 122.820 0.345 0.000 2.402 111 A HA 0.658 4.977 4.320 -0.001 0.000 0.291 111 A C -0.510 177.238 177.584 0.274 0.000 1.051 111 A CA -0.684 51.508 52.037 0.259 0.000 0.716 111 A CB 1.297 20.436 19.000 0.232 0.000 1.223 111 A HN 0.537 nan 8.150 nan 0.000 0.425 112 A N 4.214 127.147 122.820 0.187 0.000 2.388 112 A HA 0.729 5.048 4.320 -0.001 0.000 0.257 112 A C -2.179 175.457 177.584 0.087 0.000 1.095 112 A CA -1.250 50.863 52.037 0.126 0.000 0.791 112 A CB -0.249 18.812 19.000 0.102 0.000 1.029 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.213 nan 4.420 nan 0.000 0.277 113 P C -0.548 176.784 177.300 0.054 0.000 1.240 113 P CA -0.010 63.129 63.100 0.065 0.000 0.798 113 P CB 0.799 32.411 31.700 -0.146 0.000 0.979 114 T N 1.870 116.483 114.554 0.099 0.000 2.753 114 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 114 T C 0.182 174.934 174.700 0.086 0.000 0.981 114 T CA -0.312 61.834 62.100 0.077 0.000 0.956 114 T CB 0.181 69.100 68.868 0.085 0.000 0.936 114 T HN 0.083 nan 8.240 nan 0.000 0.463 115 V N 3.412 123.351 119.914 0.042 0.000 2.539 115 V HA 0.605 4.724 4.120 -0.001 0.000 0.292 115 V C 0.243 176.355 176.094 0.031 0.000 1.045 115 V CA -0.564 61.755 62.300 0.033 0.000 0.945 115 V CB 1.713 33.512 31.823 -0.041 0.000 0.993 115 V HN 0.888 nan 8.190 nan 0.000 0.464 116 S N 4.343 120.082 115.700 0.065 0.000 2.619 116 S HA 0.605 5.074 4.470 -0.001 0.000 0.280 116 S C -0.712 173.808 174.600 -0.133 0.000 1.150 116 S CA -0.349 57.824 58.200 -0.046 0.000 0.978 116 S CB 1.622 64.905 63.200 0.139 0.000 1.041 116 S HN 0.673 nan 8.310 nan 0.000 0.485 117 I N 3.084 123.468 120.570 -0.310 0.000 2.460 117 I HA 0.675 4.844 4.170 -0.001 0.000 0.298 117 I C -1.797 174.032 176.117 -0.480 0.000 0.989 117 I CA -1.029 60.178 61.300 -0.156 0.000 1.173 117 I CB 0.907 38.951 38.000 0.074 0.000 1.338 117 I HN 0.551 nan 8.210 nan 0.000 0.456 118 F N 6.538 126.462 119.950 -0.043 0.000 2.539 118 F HA 0.521 5.047 4.527 -0.002 0.000 0.318 118 F C -2.356 173.278 175.800 -0.276 0.000 1.135 118 F CA -2.105 55.791 58.000 -0.174 0.000 0.915 118 F CB 1.476 40.400 39.000 -0.127 0.000 1.176 118 F HN 0.246 nan 8.300 nan 0.000 0.440 119 P HA 0.199 nan 4.420 nan 0.000 0.274 119 P C -2.434 174.731 177.300 -0.225 0.000 1.237 119 P CA -1.060 61.742 63.100 -0.497 0.000 0.793 119 P CB 0.087 31.353 31.700 -0.723 0.000 0.977 120 P HA 0.017 nan 4.420 nan 0.000 0.270 120 P C -0.424 176.766 177.300 -0.184 0.000 1.223 120 P CA 0.064 62.991 63.100 -0.290 0.000 0.785 120 P CB 0.339 31.728 31.700 -0.518 0.000 0.923 121 S N -0.219 115.399 115.700 -0.136 0.000 2.610 121 S HA 0.161 4.630 4.470 -0.001 0.000 0.273 121 S C 1.550 176.107 174.600 -0.071 0.000 1.274 121 S CA -0.000 58.149 58.200 -0.084 0.000 1.023 121 S CB 0.577 63.737 63.200 -0.067 0.000 0.962 121 S HN 0.525 nan 8.310 nan 0.000 0.523 122 S N 1.742 117.418 115.700 -0.040 0.000 2.365 122 S HA -0.265 4.204 4.470 -0.001 0.000 0.225 122 S C 1.408 175.991 174.600 -0.029 0.000 1.039 122 S CA 1.551 59.738 58.200 -0.023 0.000 1.033 122 S CB -1.020 62.176 63.200 -0.008 0.000 0.887 122 S HN 0.851 nan 8.310 nan 0.000 0.447 123 E N 1.180 121.361 120.200 -0.032 0.000 2.130 123 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 123 E C 2.355 178.931 176.600 -0.041 0.000 0.998 123 E CA 1.503 57.884 56.400 -0.032 0.000 0.806 123 E CB -0.241 29.440 29.700 -0.031 0.000 0.738 123 E HN 0.761 nan 8.360 nan 0.000 0.459 124 Q N 0.129 119.893 119.800 -0.059 0.000 2.083 124 Q HA -0.155 4.184 4.340 -0.001 0.000 0.198 124 Q C 2.012 177.972 176.000 -0.066 0.000 0.969 124 Q CA 0.684 56.445 55.803 -0.071 0.000 0.838 124 Q CB 0.119 28.796 28.738 -0.103 0.000 0.900 124 Q HN 0.200 nan 8.270 nan 0.000 0.436 125 L N 0.667 121.850 121.223 -0.068 0.000 2.081 125 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 125 L C 2.312 179.171 176.870 -0.018 0.000 1.080 125 L CA 1.930 56.745 54.840 -0.042 0.000 0.754 125 L CB -1.601 40.448 42.059 -0.017 0.000 0.893 125 L HN 0.295 nan 8.230 nan 0.000 0.433 126 T N -0.937 113.606 114.554 -0.018 0.000 2.849 126 T HA -0.139 4.211 4.350 -0.001 0.000 0.270 126 T C 2.021 176.714 174.700 -0.013 0.000 1.066 126 T CA 1.496 63.589 62.100 -0.011 0.000 1.130 126 T CB -0.038 68.823 68.868 -0.012 0.000 0.864 126 T HN 0.299 nan 8.240 nan 0.000 0.481 127 S N -0.573 115.114 115.700 -0.021 0.000 2.478 127 S HA 0.335 4.804 4.470 -0.001 0.000 0.222 127 S C 1.854 176.444 174.600 -0.017 0.000 1.008 127 S CA 0.656 58.844 58.200 -0.020 0.000 0.928 127 S CB 0.270 63.453 63.200 -0.028 0.000 0.781 127 S HN 0.719 nan 8.310 nan 0.000 0.518 128 G N 0.469 109.258 108.800 -0.017 0.000 2.192 128 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.193 128 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.193 128 G C 0.154 175.045 174.900 -0.014 0.000 0.999 128 G CA -0.352 44.743 45.100 -0.009 0.000 0.659 128 G HN 0.816 nan 8.290 nan 0.000 0.503 129 G N -0.850 107.928 108.800 -0.036 0.000 2.685 129 G HA2 0.913 4.872 3.960 -0.001 0.000 0.298 129 G HA3 0.913 4.872 3.960 -0.001 0.000 0.298 129 G C -0.549 174.290 174.900 -0.102 0.000 1.277 129 G CA -0.148 44.920 45.100 -0.053 0.000 0.986 129 G HN 1.654 nan 8.290 nan 0.000 0.487 130 A N 0.150 122.884 122.820 -0.142 0.000 2.530 130 A HA 0.676 4.995 4.320 -0.001 0.000 0.279 130 A C -0.471 176.941 177.584 -0.286 0.000 1.109 130 A CA -0.438 51.425 52.037 -0.290 0.000 0.763 130 A CB 1.136 19.876 19.000 -0.433 0.000 1.257 130 A HN 0.767 nan 8.150 nan 0.000 0.424 131 S N 1.253 116.790 115.700 -0.272 0.000 2.433 131 S HA 0.530 4.999 4.470 -0.001 0.000 0.310 131 S C -0.111 174.339 174.600 -0.250 0.000 1.097 131 S CA -0.499 57.558 58.200 -0.239 0.000 1.103 131 S CB 1.342 64.438 63.200 -0.174 0.000 0.992 131 S HN 0.625 nan 8.310 nan 0.000 0.469 132 V N 4.363 124.117 119.914 -0.266 0.000 2.407 132 V HA 0.411 4.530 4.120 -0.001 0.000 0.278 132 V C -0.041 176.025 176.094 -0.046 0.000 1.037 132 V CA -0.575 61.647 62.300 -0.129 0.000 0.900 132 V CB 1.269 33.032 31.823 -0.100 0.000 0.983 132 V HN 0.658 nan 8.190 nan 0.000 0.459 133 V N 3.989 123.950 119.914 0.079 0.000 2.581 133 V HA 0.474 4.593 4.120 -0.001 0.000 0.303 133 V C -0.194 175.981 176.094 0.134 0.000 1.041 133 V CA -0.501 61.809 62.300 0.016 0.000 0.907 133 V CB 1.853 33.511 31.823 -0.276 0.000 0.994 133 V HN 0.988 nan 8.190 nan 0.000 0.442 134 c N 5.811 124.448 118.600 0.062 0.000 2.364 134 c HA 0.728 5.297 4.570 -0.001 0.000 0.324 134 c C -0.976 173.054 174.090 -0.100 0.000 1.234 134 c CA -0.626 55.708 56.329 0.009 0.000 1.417 134 c CB -0.008 42.477 42.510 -0.042 0.000 2.101 134 c HN 0.677 nan 8.230 nan 0.000 0.466 135 F N 6.010 126.080 119.950 0.200 0.000 2.427 135 F HA 0.643 5.170 4.527 -0.001 0.000 0.346 135 F C -0.062 175.797 175.800 0.098 0.000 1.120 135 F CA -0.946 57.146 58.000 0.153 0.000 1.033 135 F CB 1.410 40.538 39.000 0.213 0.000 1.126 135 F HN 0.309 nan 8.300 nan 0.000 0.462 136 L N 5.052 126.451 121.223 0.292 0.000 2.356 136 L HA 0.412 4.751 4.340 -0.001 0.000 0.264 136 L C -0.390 176.692 176.870 0.353 0.000 1.029 136 L CA -0.291 54.667 54.840 0.197 0.000 0.897 136 L CB 0.228 42.302 42.059 0.025 0.000 1.256 136 L HN 0.411 nan 8.230 nan 0.000 0.444 137 N N 2.636 121.505 118.700 0.282 0.000 2.466 137 N HA 0.336 5.075 4.740 -0.001 0.000 0.294 137 N C -0.176 175.471 175.510 0.229 0.000 1.129 137 N CA -0.565 52.623 53.050 0.230 0.000 0.931 137 N CB 1.133 39.689 38.487 0.114 0.000 1.193 137 N HN 0.399 nan 8.380 nan 0.000 0.500 138 N N 0.539 119.306 118.700 0.112 0.000 2.667 138 N HA -0.211 4.529 4.740 -0.001 0.000 0.263 138 N C -1.012 174.583 175.510 0.141 0.000 1.038 138 N CA 0.775 53.859 53.050 0.057 0.000 0.749 138 N CB -1.437 37.083 38.487 0.055 0.000 0.892 138 N HN 0.449 nan 8.380 nan 0.000 0.546 139 F N -1.199 118.824 119.950 0.121 0.000 2.598 139 F HA 0.835 5.361 4.527 -0.001 0.000 0.327 139 F C -0.480 175.513 175.800 0.322 0.000 1.057 139 F CA -1.396 56.663 58.000 0.098 0.000 0.957 139 F CB 1.345 40.230 39.000 -0.191 0.000 1.278 139 F HN 0.039 nan 8.300 nan 0.000 0.484 140 Y N 1.195 121.763 120.300 0.447 0.000 2.424 140 Y HA 0.510 5.060 4.550 -0.000 0.000 0.323 140 Y C -3.110 173.086 175.900 0.494 0.000 1.174 140 Y CA -2.315 56.044 58.100 0.433 0.000 1.060 140 Y CB 2.324 40.940 38.460 0.260 0.000 1.314 140 Y HN 0.432 nan 8.280 nan 0.000 0.439 141 P HA 0.107 nan 4.420 nan 0.000 0.272 141 P C -0.084 177.179 177.300 -0.062 0.000 1.254 141 P CA 0.025 62.710 63.100 -0.692 0.000 0.795 141 P CB 0.697 32.115 31.700 -0.469 0.000 1.022 142 K N 0.050 120.201 120.400 -0.414 0.000 2.283 142 K HA -0.056 4.263 4.320 -0.001 0.000 0.202 142 K C -0.336 176.304 176.600 0.067 0.000 1.048 142 K CA 1.162 57.175 56.287 -0.457 0.000 0.948 142 K CB -0.494 31.287 32.500 -1.200 0.000 0.742 142 K HN 0.351 nan 8.250 nan 0.000 0.458 143 D N 2.086 122.479 120.400 -0.012 0.000 2.363 143 D HA 0.114 4.753 4.640 -0.001 0.000 0.263 143 D C -0.351 176.025 176.300 0.127 0.000 1.258 143 D CA 0.515 54.519 54.000 0.007 0.000 0.907 143 D CB 0.755 41.501 40.800 -0.089 0.000 1.107 143 D HN 0.259 nan 8.370 nan 0.000 0.495 144 I N 1.838 122.491 120.570 0.138 0.000 2.894 144 I HA 0.225 4.395 4.170 -0.001 0.000 0.302 144 I C -1.423 174.742 176.117 0.081 0.000 1.188 144 I CA -0.799 60.549 61.300 0.080 0.000 1.014 144 I CB 2.711 40.568 38.000 -0.239 0.000 1.242 144 I HN 0.151 nan 8.210 nan 0.000 0.430 145 N N 5.643 124.359 118.700 0.027 0.000 2.399 145 N HA 0.487 5.227 4.740 -0.001 0.000 0.284 145 N C -1.872 173.631 175.510 -0.013 0.000 1.025 145 N CA -0.326 52.747 53.050 0.038 0.000 0.885 145 N CB 2.274 40.774 38.487 0.022 0.000 1.339 145 N HN 0.277 nan 8.380 nan 0.000 0.487 146 V N 2.881 122.794 119.914 -0.001 0.000 2.513 146 V HA 0.488 4.607 4.120 -0.001 0.000 0.299 146 V C -0.011 176.051 176.094 -0.053 0.000 1.035 146 V CA -0.666 61.587 62.300 -0.077 0.000 0.889 146 V CB 1.799 33.559 31.823 -0.105 0.000 0.988 146 V HN 0.581 nan 8.190 nan 0.000 0.440 147 K N 2.701 123.019 120.400 -0.136 0.000 2.422 147 K HA 0.513 4.832 4.320 -0.001 0.000 0.251 147 K C -2.120 174.381 176.600 -0.165 0.000 0.933 147 K CA -0.652 55.597 56.287 -0.063 0.000 0.798 147 K CB 2.020 34.496 32.500 -0.039 0.000 1.238 147 K HN 0.641 nan 8.250 nan 0.000 0.428 148 W N 3.443 124.736 121.300 -0.011 0.000 2.475 148 W HA 0.383 5.042 4.660 -0.001 0.000 0.317 148 W C -0.392 176.104 176.519 -0.039 0.000 1.046 148 W CA -0.733 56.605 57.345 -0.010 0.000 1.215 148 W CB 1.591 31.056 29.460 0.009 0.000 1.335 148 W HN 0.151 nan 8.180 nan 0.000 0.471 149 K N 5.934 126.444 120.400 0.185 0.000 2.423 149 K HA 0.216 4.535 4.320 -0.001 0.000 0.234 149 K C 0.527 177.113 176.600 -0.023 0.000 1.051 149 K CA -0.300 56.008 56.287 0.035 0.000 1.021 149 K CB 0.912 33.390 32.500 -0.036 0.000 1.474 149 K HN 0.762 nan 8.250 nan 0.000 0.474 150 I N -1.404 119.123 120.570 -0.072 0.000 3.035 150 I HA 0.113 4.282 4.170 -0.001 0.000 0.271 150 I C 1.050 176.770 176.117 -0.661 0.000 1.190 150 I CA 0.570 61.672 61.300 -0.331 0.000 1.472 150 I CB 0.378 38.313 38.000 -0.108 0.000 1.116 150 I HN 0.405 nan 8.210 nan 0.000 0.443 151 G N 1.256 109.785 108.800 -0.451 0.000 3.375 151 G HA2 0.049 4.009 3.960 -0.001 0.000 0.247 151 G HA3 0.049 4.009 3.960 -0.001 0.000 0.247 151 G C 0.092 174.813 174.900 -0.298 0.000 1.343 151 G CA 0.444 45.266 45.100 -0.463 0.000 1.368 151 G HN 0.695 nan 8.290 nan 0.000 0.549 152 D N -2.049 118.133 120.400 -0.362 0.000 3.028 152 D HA -0.211 4.428 4.640 -0.001 0.000 0.211 152 D C 1.505 177.714 176.300 -0.153 0.000 1.136 152 D CA 2.011 55.868 54.000 -0.238 0.000 0.987 152 D CB -0.934 39.780 40.800 -0.144 0.000 1.128 152 D HN 0.692 nan 8.370 nan 0.000 0.406 153 G N -1.786 106.930 108.800 -0.141 0.000 4.044 153 G HA2 0.346 4.305 3.960 -0.001 0.000 0.189 153 G HA3 0.346 4.305 3.960 -0.001 0.000 0.189 153 G C 0.153 175.009 174.900 -0.075 0.000 0.838 153 G CA 0.172 45.217 45.100 -0.091 0.000 0.876 153 G HN 0.664 nan 8.290 nan 0.000 0.419 154 A N 1.423 124.191 122.820 -0.087 0.000 2.327 154 A HA 0.730 5.049 4.320 -0.001 0.000 0.283 154 A C 0.631 178.183 177.584 -0.052 0.000 1.127 154 A CA -0.359 51.641 52.037 -0.062 0.000 0.810 154 A CB 0.193 19.157 19.000 -0.060 0.000 1.066 154 A HN 0.666 nan 8.150 nan 0.000 0.492 155 R N 1.551 122.042 120.500 -0.016 0.000 2.490 155 R HA 0.551 4.891 4.340 -0.001 0.000 0.278 155 R C -0.267 176.049 176.300 0.027 0.000 1.069 155 R CA -0.537 55.577 56.100 0.022 0.000 1.080 155 R CB 0.631 30.951 30.300 0.032 0.000 1.030 155 R HN 0.764 nan 8.270 nan 0.000 0.491 156 Q N 1.556 121.394 119.800 0.065 0.000 2.451 156 Q HA 0.271 4.611 4.340 -0.001 0.000 0.281 156 Q C -1.661 174.373 176.000 0.058 0.000 1.099 156 Q CA -1.075 54.751 55.803 0.039 0.000 0.806 156 Q CB 2.190 30.928 28.738 -0.000 0.000 1.419 156 Q HN 0.869 nan 8.270 nan 0.000 0.427 157 N N 0.163 118.881 118.700 0.030 0.000 2.372 157 N HA 0.698 5.438 4.740 -0.001 0.000 0.285 157 N C -0.272 175.239 175.510 0.000 0.000 1.008 157 N CA -0.300 52.768 53.050 0.031 0.000 0.880 157 N CB 2.059 40.569 38.487 0.037 0.000 1.239 157 N HN 0.718 nan 8.380 nan 0.000 0.484 158 G N 0.444 109.234 108.800 -0.015 0.000 3.442 158 G HA2 0.077 4.036 3.960 -0.001 0.000 0.224 158 G HA3 0.077 4.036 3.960 -0.001 0.000 0.224 158 G C -0.762 174.088 174.900 -0.083 0.000 0.988 158 G CA -0.036 45.040 45.100 -0.040 0.000 1.133 158 G HN 1.028 nan 8.290 nan 0.000 0.659 159 V N -0.334 119.546 119.914 -0.056 0.000 2.547 159 V HA 0.926 5.045 4.120 -0.001 0.000 0.299 159 V C 0.123 176.213 176.094 -0.007 0.000 1.040 159 V CA -1.202 61.054 62.300 -0.073 0.000 0.913 159 V CB 1.527 33.346 31.823 -0.005 0.000 0.992 159 V HN 0.903 nan 8.190 nan 0.000 0.449 160 L N 2.540 123.748 121.223 -0.024 0.000 2.280 160 L HA 0.745 5.084 4.340 -0.001 0.000 0.287 160 L C -0.408 176.438 176.870 -0.040 0.000 1.023 160 L CA -0.552 54.284 54.840 -0.006 0.000 0.819 160 L CB 1.098 43.152 42.059 -0.008 0.000 1.212 160 L HN 0.586 nan 8.230 nan 0.000 0.420 161 N N 2.006 120.655 118.700 -0.085 0.000 2.492 161 N HA 0.526 5.265 4.740 -0.001 0.000 0.289 161 N C -0.851 174.408 175.510 -0.419 0.000 1.133 161 N CA -0.433 52.404 53.050 -0.356 0.000 0.961 161 N CB 1.998 40.119 38.487 -0.610 0.000 1.186 161 N HN 0.729 nan 8.380 nan 0.000 0.493 162 S N 0.565 115.926 115.700 -0.565 0.000 2.614 162 S HA 0.505 4.975 4.470 -0.001 0.000 0.275 162 S C -1.756 172.721 174.600 -0.206 0.000 1.161 162 S CA -0.755 57.330 58.200 -0.191 0.000 0.969 162 S CB 0.486 63.683 63.200 -0.004 0.000 1.059 162 S HN 0.401 nan 8.310 nan 0.000 0.482 163 W N 3.233 124.620 121.300 0.145 0.000 2.606 163 W HA 0.391 5.049 4.660 -0.002 0.000 0.332 163 W C 0.614 177.219 176.519 0.143 0.000 1.052 163 W CA -0.857 56.590 57.345 0.170 0.000 1.223 163 W CB 1.712 31.273 29.460 0.168 0.000 1.383 163 W HN 0.728 nan 8.180 nan 0.000 0.524 164 T N -1.447 113.316 114.554 0.348 0.000 2.847 164 T HA 0.165 4.514 4.350 -0.001 0.000 0.279 164 T C -0.082 174.771 174.700 0.255 0.000 0.984 164 T CA -0.510 61.723 62.100 0.221 0.000 0.988 164 T CB 2.051 70.989 68.868 0.116 0.000 1.040 164 T HN 0.206 nan 8.240 nan 0.000 0.528 165 D N -0.401 120.091 120.400 0.153 0.000 2.433 165 D HA 0.127 4.766 4.640 -0.001 0.000 0.255 165 D C 0.070 176.342 176.300 -0.047 0.000 1.226 165 D CA -0.443 53.637 54.000 0.134 0.000 1.015 165 D CB 0.910 41.759 40.800 0.083 0.000 1.091 165 D HN 0.678 nan 8.370 nan 0.000 0.527 166 Q N 0.816 120.491 119.800 -0.208 0.000 2.300 166 Q HA 0.011 4.350 4.340 -0.001 0.000 0.280 166 Q C -0.813 175.021 176.000 -0.276 0.000 1.033 166 Q CA 0.072 55.541 55.803 -0.558 0.000 0.903 166 Q CB 0.488 28.941 28.738 -0.474 0.000 1.195 166 Q HN 0.300 nan 8.270 nan 0.000 0.386 167 D N 0.893 121.124 120.400 -0.281 0.000 2.414 167 D HA -0.022 4.617 4.640 -0.001 0.000 0.242 167 D C 0.818 177.046 176.300 -0.120 0.000 1.129 167 D CA 0.432 54.339 54.000 -0.155 0.000 0.885 167 D CB 0.923 41.641 40.800 -0.137 0.000 1.198 167 D HN 0.594 nan 8.370 nan 0.000 0.437 168 S N 3.152 118.807 115.700 -0.075 0.000 2.414 168 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 168 S C 1.526 176.097 174.600 -0.049 0.000 1.022 168 S CA 0.340 58.509 58.200 -0.052 0.000 0.958 168 S CB -0.000 63.182 63.200 -0.030 0.000 0.797 168 S HN 0.377 nan 8.310 nan 0.000 0.493 169 K N 1.919 122.288 120.400 -0.051 0.000 2.044 169 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 169 K C 1.200 177.769 176.600 -0.053 0.000 1.049 169 K CA 1.681 57.941 56.287 -0.044 0.000 0.945 169 K CB -0.394 32.083 32.500 -0.038 0.000 0.724 169 K HN 0.712 nan 8.250 nan 0.000 0.440 170 D N -1.609 118.750 120.400 -0.067 0.000 2.500 170 D HA 0.077 4.717 4.640 -0.001 0.000 0.217 170 D C -0.146 176.090 176.300 -0.107 0.000 1.159 170 D CA -0.026 53.931 54.000 -0.073 0.000 0.828 170 D CB 0.432 41.201 40.800 -0.052 0.000 1.039 170 D HN -0.116 nan 8.370 nan 0.000 0.512 171 S N -0.680 114.940 115.700 -0.134 0.000 3.380 171 S HA -0.195 4.275 4.470 -0.001 0.000 0.300 171 S C 0.687 175.162 174.600 -0.209 0.000 1.255 171 S CA 1.203 59.291 58.200 -0.186 0.000 0.963 171 S CB -2.597 60.489 63.200 -0.189 0.000 1.106 171 S HN 0.856 nan 8.310 nan 0.000 0.629 172 T N -1.433 113.017 114.554 -0.172 0.000 2.849 172 T HA 0.736 5.085 4.350 -0.001 0.000 0.276 172 T C -0.172 174.328 174.700 -0.334 0.000 0.971 172 T CA -0.545 61.493 62.100 -0.103 0.000 0.949 172 T CB 0.888 69.733 68.868 -0.038 0.000 1.093 172 T HN 0.184 nan 8.240 nan 0.000 0.545 173 Y N -1.054 119.045 120.300 -0.334 0.000 2.598 173 Y HA 0.680 5.230 4.550 -0.001 0.000 0.340 173 Y C 0.443 175.906 175.900 -0.727 0.000 1.038 173 Y CA -0.795 57.008 58.100 -0.496 0.000 1.100 173 Y CB 2.678 40.772 38.460 -0.611 0.000 1.281 173 Y HN 0.811 nan 8.280 nan 0.000 0.488 174 S N 1.829 117.437 115.700 -0.153 0.000 2.579 174 S HA 0.722 5.191 4.470 -0.001 0.000 0.272 174 S C -1.536 173.244 174.600 0.300 0.000 1.141 174 S CA -0.896 57.355 58.200 0.085 0.000 0.843 174 S CB 2.158 65.396 63.200 0.064 0.000 1.122 174 S HN 0.625 nan 8.310 nan 0.000 0.468 175 M N 2.281 122.095 119.600 0.357 0.000 2.465 175 M HA 0.527 5.007 4.480 -0.001 0.000 0.284 175 M C -1.830 174.556 176.300 0.144 0.000 1.212 175 M CA -0.368 55.014 55.300 0.138 0.000 0.910 175 M CB 2.008 34.617 32.600 0.014 0.000 1.725 175 M HN 0.750 nan 8.290 nan 0.000 0.477 176 S N 2.083 117.818 115.700 0.058 0.000 2.502 176 S HA 0.697 5.166 4.470 -0.001 0.000 0.304 176 S C -1.019 173.561 174.600 -0.033 0.000 1.097 176 S CA -0.610 57.679 58.200 0.149 0.000 1.045 176 S CB 1.912 65.323 63.200 0.352 0.000 1.019 176 S HN 0.676 nan 8.310 nan 0.000 0.481 177 S N 2.110 117.821 115.700 0.017 0.000 2.478 177 S HA 0.673 5.142 4.470 -0.001 0.000 0.312 177 S C -0.839 173.881 174.600 0.200 0.000 1.094 177 S CA -0.404 57.867 58.200 0.118 0.000 1.081 177 S CB 0.852 64.204 63.200 0.254 0.000 1.007 177 S HN 0.814 nan 8.310 nan 0.000 0.475 178 T N 5.351 119.939 114.554 0.056 0.000 2.786 178 T HA 0.432 4.781 4.350 -0.001 0.000 0.283 178 T C -0.876 173.676 174.700 -0.247 0.000 0.992 178 T CA -0.410 61.646 62.100 -0.072 0.000 0.954 178 T CB 0.996 69.809 68.868 -0.090 0.000 0.934 178 T HN 0.528 nan 8.240 nan 0.000 0.440 179 L N 4.193 125.091 121.223 -0.541 0.000 2.282 179 L HA 0.623 4.962 4.340 -0.001 0.000 0.288 179 L C -0.303 176.330 176.870 -0.396 0.000 1.033 179 L CA 0.210 54.638 54.840 -0.687 0.000 0.807 179 L CB 1.041 42.282 42.059 -1.363 0.000 1.209 179 L HN 0.582 nan 8.230 nan 0.000 0.423 180 T N 6.193 120.595 114.554 -0.253 0.000 2.807 180 T HA 0.683 5.033 4.350 -0.001 0.000 0.279 180 T C -0.561 174.075 174.700 -0.106 0.000 0.993 180 T CA -0.552 61.448 62.100 -0.167 0.000 0.970 180 T CB 1.261 70.057 68.868 -0.121 0.000 0.950 180 T HN 0.302 nan 8.240 nan 0.000 0.441 181 L N 2.176 123.357 121.223 -0.071 0.000 2.230 181 L HA 0.681 5.020 4.340 -0.001 0.000 0.255 181 L C 0.904 177.782 176.870 0.012 0.000 1.039 181 L CA -1.015 53.832 54.840 0.011 0.000 0.846 181 L CB 1.084 43.212 42.059 0.116 0.000 1.419 181 L HN 0.779 nan 8.230 nan 0.000 0.435 182 T N -3.146 111.439 114.554 0.051 0.000 2.918 182 T HA 0.266 4.615 4.350 -0.001 0.000 0.283 182 T C 0.985 175.735 174.700 0.083 0.000 1.001 182 T CA -0.603 61.522 62.100 0.042 0.000 1.041 182 T CB 1.764 70.657 68.868 0.041 0.000 1.028 182 T HN 0.622 nan 8.240 nan 0.000 0.511 183 K N 0.849 121.288 120.400 0.064 0.000 2.044 183 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 183 K C 1.398 178.084 176.600 0.143 0.000 1.049 183 K CA 2.374 58.724 56.287 0.104 0.000 0.927 183 K CB -0.478 32.059 32.500 0.062 0.000 0.713 183 K HN 0.733 nan 8.250 nan 0.000 0.443 184 D N 0.072 120.524 120.400 0.087 0.000 2.087 184 D HA -0.195 4.444 4.640 -0.001 0.000 0.192 184 D C 1.882 178.223 176.300 0.069 0.000 0.993 184 D CA 1.598 55.635 54.000 0.061 0.000 0.828 184 D CB -0.023 40.797 40.800 0.033 0.000 0.968 184 D HN 0.364 nan 8.370 nan 0.000 0.448 185 E N -0.805 119.454 120.200 0.098 0.000 2.118 185 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 185 E C 1.929 178.676 176.600 0.245 0.000 0.992 185 E CA 0.824 57.305 56.400 0.135 0.000 0.804 185 E CB -0.103 29.690 29.700 0.156 0.000 0.741 185 E HN 0.412 nan 8.360 nan 0.000 0.458 186 Y N 1.519 121.909 120.300 0.150 0.000 2.133 186 Y HA -0.146 4.403 4.550 -0.001 0.000 0.287 186 Y C 1.733 177.762 175.900 0.215 0.000 1.134 186 Y CA 2.123 60.343 58.100 0.199 0.000 1.133 186 Y CB -0.159 38.328 38.460 0.044 0.000 0.987 186 Y HN 0.037 nan 8.280 nan 0.000 0.502 187 E N 0.082 120.260 120.200 -0.035 0.000 2.338 187 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 187 E C 1.977 178.502 176.600 -0.125 0.000 1.007 187 E CA 0.894 57.219 56.400 -0.125 0.000 0.849 187 E CB -0.181 29.536 29.700 0.027 0.000 0.774 187 E HN 0.599 nan 8.360 nan 0.000 0.506 188 R N 0.387 120.800 120.500 -0.145 0.000 2.299 188 R HA 0.021 4.360 4.340 -0.001 0.000 0.197 188 R C 0.677 176.746 176.300 -0.384 0.000 0.971 188 R CA 0.476 56.423 56.100 -0.255 0.000 1.030 188 R CB 0.093 30.209 30.300 -0.306 0.000 0.932 188 R HN 0.117 nan 8.270 nan 0.000 0.477 189 H N -0.637 118.382 119.070 -0.086 0.000 2.649 189 H HA 0.262 4.817 4.556 -0.001 0.000 0.337 189 H C -0.058 175.190 175.328 -0.132 0.000 1.282 189 H CA -0.722 55.242 56.048 -0.140 0.000 1.333 189 H CB 1.591 31.210 29.762 -0.238 0.000 1.787 189 H HN 0.050 nan 8.280 nan 0.000 0.632 190 N N -0.700 117.972 118.700 -0.048 0.000 2.802 190 N HA -0.018 4.721 4.740 -0.001 0.000 0.254 190 N C -0.599 174.835 175.510 -0.126 0.000 1.012 190 N CA 0.111 53.133 53.050 -0.047 0.000 0.986 190 N CB 0.796 39.257 38.487 -0.043 0.000 1.711 190 N HN 0.272 nan 8.380 nan 0.000 0.581 191 S N 0.767 116.299 115.700 -0.280 0.000 2.475 191 S HA 0.416 4.885 4.470 -0.001 0.000 0.281 191 S C -1.342 172.903 174.600 -0.592 0.000 1.198 191 S CA -0.299 57.706 58.200 -0.325 0.000 1.063 191 S CB 0.624 63.697 63.200 -0.211 0.000 0.972 191 S HN 0.238 nan 8.310 nan 0.000 0.486 192 Y N 1.238 121.264 120.300 -0.458 0.000 2.331 192 Y HA 0.448 4.997 4.550 -0.001 0.000 0.334 192 Y C 0.599 176.403 175.900 -0.160 0.000 0.960 192 Y CA -0.575 57.344 58.100 -0.301 0.000 1.130 192 Y CB 1.843 40.028 38.460 -0.459 0.000 1.164 192 Y HN 0.476 nan 8.280 nan 0.000 0.458 193 T N 2.429 117.033 114.554 0.083 0.000 2.887 193 T HA 0.389 4.738 4.350 -0.001 0.000 0.288 193 T C -1.362 173.198 174.700 -0.233 0.000 1.021 193 T CA -0.594 61.482 62.100 -0.040 0.000 1.000 193 T CB 1.402 70.222 68.868 -0.080 0.000 1.034 193 T HN 0.702 nan 8.240 nan 0.000 0.467 194 c N 3.649 121.996 118.600 -0.421 0.000 2.344 194 c HA 0.572 5.142 4.570 -0.001 0.000 0.326 194 c C -0.515 173.328 174.090 -0.412 0.000 1.201 194 c CA -0.447 55.423 56.329 -0.764 0.000 1.410 194 c CB -0.771 41.223 42.510 -0.859 0.000 2.070 194 c HN 0.930 nan 8.230 nan 0.000 0.445 195 E N 3.581 123.569 120.200 -0.354 0.000 2.199 195 E HA 0.675 5.025 4.350 -0.001 0.000 0.269 195 E C -0.657 175.828 176.600 -0.191 0.000 0.899 195 E CA -0.355 55.919 56.400 -0.210 0.000 0.772 195 E CB 2.047 31.662 29.700 -0.142 0.000 1.155 195 E HN 0.812 nan 8.360 nan 0.000 0.408 196 A N 2.315 125.046 122.820 -0.149 0.000 2.343 196 A HA 0.579 4.899 4.320 -0.001 0.000 0.316 196 A C -0.527 177.011 177.584 -0.077 0.000 1.104 196 A CA -0.672 51.285 52.037 -0.132 0.000 0.768 196 A CB 1.394 20.288 19.000 -0.176 0.000 1.213 196 A HN 0.489 nan 8.150 nan 0.000 0.456 197 T N 1.869 116.395 114.554 -0.048 0.000 2.771 197 T HA 0.620 4.969 4.350 -0.001 0.000 0.281 197 T C -0.782 173.941 174.700 0.038 0.000 0.982 197 T CA 0.080 62.173 62.100 -0.012 0.000 0.978 197 T CB 0.580 69.437 68.868 -0.017 0.000 0.930 197 T HN 0.775 nan 8.240 nan 0.000 0.447 198 H N 0.617 119.640 119.070 -0.079 0.000 3.038 198 H HA 0.328 4.883 4.556 -0.002 0.000 0.362 198 H C 0.857 176.165 175.328 -0.033 0.000 1.167 198 H CA -0.803 55.199 56.048 -0.076 0.000 1.197 198 H CB 1.571 31.264 29.762 -0.115 0.000 1.840 198 H HN 0.516 nan 8.280 nan 0.000 0.540 199 K N 0.982 121.088 120.400 -0.489 0.000 2.163 199 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 199 K C 1.086 177.631 176.600 -0.092 0.000 1.048 199 K CA 2.438 58.553 56.287 -0.286 0.000 0.928 199 K CB -0.282 31.998 32.500 -0.366 0.000 0.716 199 K HN 0.768 nan 8.250 nan 0.000 0.459 200 T N -1.674 112.901 114.554 0.034 0.000 3.098 200 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 200 T C 0.627 175.378 174.700 0.086 0.000 1.145 200 T CA 0.523 62.704 62.100 0.136 0.000 1.092 200 T CB -0.331 68.702 68.868 0.275 0.000 0.908 200 T HN 0.277 nan 8.240 nan 0.000 0.526 201 S N 0.699 116.433 115.700 0.058 0.000 2.543 201 S HA 0.371 4.840 4.470 -0.001 0.000 0.273 201 S C 0.027 174.635 174.600 0.013 0.000 1.152 201 S CA -0.594 57.627 58.200 0.034 0.000 0.910 201 S CB 1.952 65.175 63.200 0.037 0.000 1.105 201 S HN 0.193 nan 8.310 nan 0.000 0.465 202 D N 1.738 122.141 120.400 0.005 0.000 2.234 202 D HA -0.001 4.639 4.640 -0.001 0.000 0.205 202 D C 0.251 176.548 176.300 -0.005 0.000 0.962 202 D CA 0.397 54.395 54.000 -0.003 0.000 0.855 202 D CB -0.246 40.553 40.800 -0.003 0.000 0.951 202 D HN 0.404 nan 8.370 nan 0.000 0.500 203 S N 2.544 118.243 115.700 -0.002 0.000 2.457 203 S HA 0.385 4.854 4.470 -0.001 0.000 0.289 203 S C -2.319 172.276 174.600 -0.009 0.000 1.163 203 S CA -1.141 57.055 58.200 -0.007 0.000 1.078 203 S CB 1.811 65.007 63.200 -0.006 0.000 0.987 203 S HN 0.159 nan 8.310 nan 0.000 0.482 204 P HA 0.158 nan 4.420 nan 0.000 0.269 204 P C -0.813 176.465 177.300 -0.037 0.000 1.209 204 P CA -0.395 62.688 63.100 -0.029 0.000 0.776 204 P CB 0.333 32.008 31.700 -0.040 0.000 0.876 205 I N 2.355 122.897 120.570 -0.047 0.000 2.379 205 I HA 0.079 4.248 4.170 -0.001 0.000 0.290 205 I C 0.372 176.441 176.117 -0.080 0.000 1.063 205 I CA -0.005 61.262 61.300 -0.055 0.000 1.351 205 I CB 0.502 38.464 38.000 -0.062 0.000 1.410 205 I HN 0.039 nan 8.210 nan 0.000 0.505 206 V N 6.700 126.572 119.914 -0.070 0.000 2.448 206 V HA 0.531 4.650 4.120 -0.001 0.000 0.295 206 V C -0.041 176.009 176.094 -0.074 0.000 1.025 206 V CA -0.758 61.491 62.300 -0.085 0.000 0.859 206 V CB 1.608 33.391 31.823 -0.068 0.000 0.988 206 V HN 0.520 nan 8.190 nan 0.000 0.431 207 K N 2.945 123.287 120.400 -0.097 0.000 2.471 207 K HA 0.811 5.131 4.320 -0.001 0.000 0.252 207 K C -0.492 176.084 176.600 -0.039 0.000 0.938 207 K CA -0.200 56.049 56.287 -0.064 0.000 0.796 207 K CB 2.137 34.590 32.500 -0.078 0.000 1.161 207 K HN 0.960 nan 8.250 nan 0.000 0.425 208 S N 1.315 117.034 115.700 0.031 0.000 2.752 208 S HA 0.856 5.325 4.470 -0.001 0.000 0.284 208 S C -1.252 173.480 174.600 0.220 0.000 1.189 208 S CA -0.963 57.289 58.200 0.086 0.000 0.835 208 S CB 0.984 64.174 63.200 -0.017 0.000 1.192 208 S HN 0.509 nan 8.310 nan 0.000 0.506 209 F N -1.148 118.858 119.950 0.094 0.000 2.713 209 F HA 0.720 5.246 4.527 -0.001 0.000 0.311 209 F C -1.690 174.194 175.800 0.140 0.000 1.141 209 F CA -1.028 57.028 58.000 0.093 0.000 0.939 209 F CB 0.937 39.988 39.000 0.086 0.000 1.325 209 F HN 0.696 nan 8.300 nan 0.000 0.453 210 N N 0.935 119.763 118.700 0.213 0.000 2.321 210 N HA 0.389 5.128 4.740 -0.001 0.000 0.299 210 N C -0.099 175.571 175.510 0.267 0.000 1.048 210 N CA -1.039 52.076 53.050 0.108 0.000 0.836 210 N CB 2.313 40.837 38.487 0.062 0.000 1.269 210 N HN 0.603 nan 8.380 nan 0.000 0.486 211 R N 1.102 121.732 120.500 0.217 0.000 2.395 211 R HA -0.047 4.292 4.340 -0.001 0.000 0.203 211 R C -0.004 176.386 176.300 0.150 0.000 1.076 211 R CA 0.866 57.106 56.100 0.234 0.000 1.059 211 R CB -0.615 29.757 30.300 0.120 0.000 0.860 211 R HN 0.673 nan 8.270 nan 0.000 0.476 212 N N 0.000 118.774 118.700 0.123 0.000 1.763 212 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 212 N CA 0.000 53.100 53.050 0.084 0.000 0.885 212 N CB 0.000 38.518 38.487 0.052 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667