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 2vdp_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 1.064 121.633 120.570 -0.001 0.000 2.416 2 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 2 I C -0.027 176.082 176.117 -0.013 0.000 1.051 2 I CA -0.549 60.739 61.300 -0.020 0.000 1.375 2 I CB 0.597 38.568 38.000 -0.049 0.000 1.407 2 I HN 0.152 nan 8.210 nan 0.000 0.516 3 L N 8.451 129.669 121.223 -0.007 0.000 2.275 3 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 3 L C -0.391 176.481 176.870 0.003 0.000 1.046 3 L CA -0.025 54.825 54.840 0.016 0.000 0.805 3 L CB 0.887 42.969 42.059 0.038 0.000 1.193 3 L HN 0.458 nan 8.230 nan 0.000 0.426 4 M N 4.583 124.194 119.600 0.018 0.000 2.047 4 M HA 0.309 4.789 4.480 -0.000 0.000 0.342 4 M C -0.459 175.886 176.300 0.075 0.000 1.058 4 M CA -0.143 55.165 55.300 0.015 0.000 0.991 4 M CB 0.758 33.346 32.600 -0.020 0.000 1.474 4 M HN 0.510 nan 8.290 nan 0.000 0.419 5 T N 3.319 117.939 114.554 0.110 0.000 2.781 5 T HA 0.351 4.700 4.350 -0.000 0.000 0.305 5 T C 0.059 174.847 174.700 0.148 0.000 1.001 5 T CA -0.357 61.824 62.100 0.136 0.000 0.950 5 T CB 1.140 70.106 68.868 0.163 0.000 0.955 5 T HN 0.534 nan 8.240 nan 0.000 0.471 6 Q N 2.063 121.946 119.800 0.138 0.000 2.222 6 Q HA 0.637 4.977 4.340 -0.000 0.000 0.252 6 Q C -0.939 175.139 176.000 0.130 0.000 0.926 6 Q CA -0.483 55.416 55.803 0.161 0.000 0.899 6 Q CB 0.925 29.768 28.738 0.174 0.000 1.250 6 Q HN 0.612 nan 8.270 nan 0.000 0.441 7 S N 3.255 119.036 115.700 0.135 0.000 2.536 7 S HA 0.531 5.001 4.470 -0.000 0.000 0.271 7 S C -2.680 171.964 174.600 0.073 0.000 1.134 7 S CA -0.924 57.329 58.200 0.088 0.000 0.897 7 S CB 1.936 65.177 63.200 0.069 0.000 1.094 7 S HN 0.567 nan 8.310 nan 0.000 0.473 8 P HA 0.273 nan 4.420 nan 0.000 0.277 8 P C 0.607 177.935 177.300 0.048 0.000 1.271 8 P CA -0.505 62.620 63.100 0.041 0.000 0.795 8 P CB 0.544 32.261 31.700 0.029 0.000 1.101 9 S N -1.179 114.544 115.700 0.038 0.000 2.436 9 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 9 S C 0.858 175.479 174.600 0.034 0.000 1.014 9 S CA 0.621 58.841 58.200 0.034 0.000 0.950 9 S CB -0.754 62.460 63.200 0.025 0.000 0.784 9 S HN 0.741 nan 8.310 nan 0.000 0.504 10 S N 0.588 116.309 115.700 0.036 0.000 2.570 10 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 10 S C -0.927 173.708 174.600 0.059 0.000 1.149 10 S CA -1.151 57.082 58.200 0.055 0.000 0.837 10 S CB 1.615 64.844 63.200 0.049 0.000 1.124 10 S HN 0.623 nan 8.310 nan 0.000 0.465 11 M N 0.068 119.721 119.600 0.088 0.000 2.470 11 M HA 0.689 5.169 4.480 -0.000 0.000 0.285 11 M C -1.502 174.886 176.300 0.147 0.000 1.213 11 M CA -0.673 54.681 55.300 0.090 0.000 0.901 11 M CB 2.259 34.896 32.600 0.061 0.000 1.718 11 M HN 0.400 nan 8.290 nan 0.000 0.469 12 S N 2.493 118.285 115.700 0.155 0.000 2.420 12 S HA 0.702 5.172 4.470 -0.000 0.000 0.313 12 S C -0.169 174.547 174.600 0.195 0.000 1.079 12 S CA -0.711 57.620 58.200 0.218 0.000 1.104 12 S CB 0.889 64.244 63.200 0.258 0.000 0.969 12 S HN 0.644 nan 8.310 nan 0.000 0.471 13 V N 0.932 121.000 119.914 0.256 0.000 3.158 13 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 13 V C -0.266 176.011 176.094 0.306 0.000 1.181 13 V CA -0.870 61.561 62.300 0.219 0.000 1.054 13 V CB 1.869 33.776 31.823 0.140 0.000 1.085 13 V HN 0.604 nan 8.190 nan 0.000 0.446 14 S N 0.646 116.479 115.700 0.221 0.000 2.638 14 S HA 0.730 5.200 4.470 -0.000 0.000 0.302 14 S C -0.471 174.268 174.600 0.232 0.000 1.096 14 S CA -0.798 57.529 58.200 0.212 0.000 0.953 14 S CB 1.557 64.812 63.200 0.092 0.000 1.107 14 S HN 0.780 nan 8.310 nan 0.000 0.503 15 L N 1.786 123.139 121.223 0.217 0.000 2.490 15 L HA 0.343 4.683 4.340 -0.000 0.000 0.274 15 L C 1.512 178.416 176.870 0.058 0.000 1.201 15 L CA 0.808 55.742 54.840 0.157 0.000 0.869 15 L CB -0.169 41.967 42.059 0.129 0.000 1.123 15 L HN 1.145 nan 8.230 nan 0.000 0.484 16 G N 1.574 110.380 108.800 0.010 0.000 2.199 16 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 16 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 16 G C 0.151 175.027 174.900 -0.040 0.000 0.982 16 G CA -0.105 44.983 45.100 -0.021 0.000 0.632 16 G HN 0.620 nan 8.290 nan 0.000 0.529 17 D N 0.789 121.167 120.400 -0.037 0.000 2.361 17 D HA 0.506 5.146 4.640 -0.000 0.000 0.239 17 D C 0.546 176.787 176.300 -0.098 0.000 1.200 17 D CA 0.789 54.758 54.000 -0.051 0.000 0.915 17 D CB 0.662 41.442 40.800 -0.032 0.000 1.170 17 D HN 0.084 nan 8.370 nan 0.000 0.444 18 T N 0.414 114.910 114.554 -0.096 0.000 2.779 18 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 18 T C -0.199 174.426 174.700 -0.126 0.000 0.987 18 T CA -0.715 61.308 62.100 -0.127 0.000 0.966 18 T CB 0.924 69.728 68.868 -0.107 0.000 0.933 18 T HN 0.234 nan 8.240 nan 0.000 0.442 19 V N 0.696 120.509 119.914 -0.168 0.000 3.001 19 V HA 0.957 5.077 4.120 -0.000 0.000 0.314 19 V C -0.464 175.517 176.094 -0.188 0.000 1.099 19 V CA -0.766 61.439 62.300 -0.158 0.000 0.989 19 V CB 2.346 34.068 31.823 -0.169 0.000 1.040 19 V HN 0.732 nan 8.190 nan 0.000 0.434 20 S N 2.417 118.023 115.700 -0.157 0.000 2.538 20 S HA 0.757 5.227 4.470 -0.000 0.000 0.288 20 S C -0.703 173.807 174.600 -0.150 0.000 1.108 20 S CA -0.458 57.637 58.200 -0.175 0.000 0.971 20 S CB 1.371 64.495 63.200 -0.127 0.000 1.041 20 S HN 0.721 nan 8.310 nan 0.000 0.483 21 I N 3.089 123.533 120.570 -0.210 0.000 2.354 21 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 21 I C 0.577 176.687 176.117 -0.011 0.000 0.989 21 I CA -0.446 60.788 61.300 -0.109 0.000 1.188 21 I CB 1.825 39.737 38.000 -0.147 0.000 1.342 21 I HN 0.599 nan 8.210 nan 0.000 0.457 22 T N 2.099 116.726 114.554 0.121 0.000 2.929 22 T HA 0.550 4.900 4.350 -0.000 0.000 0.284 22 T C -0.629 174.281 174.700 0.349 0.000 1.014 22 T CA -0.726 61.506 62.100 0.221 0.000 1.051 22 T CB 1.803 70.747 68.868 0.127 0.000 1.028 22 T HN 0.664 nan 8.240 nan 0.000 0.485 23 c N 2.866 121.701 118.600 0.392 0.000 2.481 23 c HA 0.664 5.234 4.570 -0.000 0.000 0.324 23 c C -1.025 173.214 174.090 0.248 0.000 1.170 23 c CA -0.587 55.916 56.329 0.290 0.000 1.361 23 c CB -0.262 42.351 42.510 0.171 0.000 1.977 23 c HN 1.194 nan 8.230 nan 0.000 0.459 24 H N 3.857 122.986 119.070 0.099 0.000 2.551 24 H HA 0.683 5.239 4.556 -0.000 0.000 0.321 24 H C 0.039 175.397 175.328 0.050 0.000 1.028 24 H CA 0.408 56.495 56.048 0.066 0.000 1.215 24 H CB 1.405 31.192 29.762 0.042 0.000 1.414 24 H HN 0.962 nan 8.280 nan 0.000 0.480 25 A N 2.993 125.575 122.820 -0.397 0.000 2.322 25 A HA 0.298 4.617 4.320 -0.000 0.000 0.269 25 A C 1.250 178.525 177.584 -0.515 0.000 1.094 25 A CA 0.025 51.867 52.037 -0.324 0.000 0.807 25 A CB 0.184 19.084 19.000 -0.165 0.000 1.047 25 A HN 0.958 nan 8.150 nan 0.000 0.487 26 S N 0.238 115.804 115.700 -0.223 0.000 2.561 26 S HA 0.096 4.566 4.470 -0.000 0.000 0.225 26 S C 0.522 175.071 174.600 -0.086 0.000 0.977 26 S CA 0.711 58.844 58.200 -0.112 0.000 0.926 26 S CB -0.480 62.708 63.200 -0.019 0.000 0.769 26 S HN 0.913 nan 8.310 nan 0.000 0.533 27 Q N -0.920 118.816 119.800 -0.107 0.000 2.648 27 Q HA 0.637 4.977 4.340 -0.000 0.000 0.300 27 Q C -0.240 175.716 176.000 -0.072 0.000 0.954 27 Q CA -1.150 54.612 55.803 -0.069 0.000 0.757 27 Q CB 0.514 29.230 28.738 -0.037 0.000 1.482 27 Q HN 0.102 nan 8.270 nan 0.000 0.437 28 G N 0.869 109.645 108.800 -0.041 0.000 2.340 28 G HA2 0.368 4.328 3.960 -0.000 0.000 0.245 28 G HA3 0.368 4.328 3.960 -0.000 0.000 0.245 28 G C 0.437 175.326 174.900 -0.017 0.000 1.294 28 G CA -0.261 44.828 45.100 -0.019 0.000 0.896 28 G HN 0.714 nan 8.290 nan 0.000 0.522 29 I N -0.090 120.484 120.570 0.006 0.000 4.102 29 I HA 0.236 4.406 4.170 -0.000 0.000 0.325 29 I C 1.060 177.136 176.117 -0.069 0.000 1.471 29 I CA 0.182 61.444 61.300 -0.064 0.000 1.133 29 I CB 0.284 38.189 38.000 -0.158 0.000 1.184 29 I HN 0.580 nan 8.210 nan 0.000 0.451 30 S N 0.549 116.263 115.700 0.024 0.000 3.317 30 S HA -0.304 4.166 4.470 -0.000 0.000 0.358 30 S C 0.667 175.211 174.600 -0.093 0.000 0.945 30 S CA 0.631 58.842 58.200 0.020 0.000 1.279 30 S CB -2.514 60.702 63.200 0.026 0.000 0.905 30 S HN 1.002 nan 8.310 nan 0.000 0.507 31 S N -1.120 114.477 115.700 -0.172 0.000 3.127 31 S HA -0.199 4.270 4.470 -0.000 0.000 0.281 31 S C 0.223 174.448 174.600 -0.625 0.000 1.293 31 S CA 0.996 58.883 58.200 -0.522 0.000 1.156 31 S CB -1.612 61.202 63.200 -0.643 0.000 1.389 31 S HN 0.953 nan 8.310 nan 0.000 0.672 32 N N 1.313 119.716 118.700 -0.496 0.000 3.178 32 N HA 0.411 5.151 4.740 -0.000 0.000 0.300 32 N C -0.443 174.330 175.510 -1.229 0.000 1.242 32 N CA 0.324 52.958 53.050 -0.693 0.000 1.192 32 N CB 0.078 38.288 38.487 -0.461 0.000 1.463 32 N HN 0.678 nan 8.380 nan 0.000 0.539 33 I N -0.676 119.289 120.570 -1.008 0.000 2.569 33 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 33 I C -0.471 175.383 176.117 -0.438 0.000 1.088 33 I CA -0.768 60.024 61.300 -0.846 0.000 1.047 33 I CB 1.769 39.199 38.000 -0.950 0.000 1.237 33 I HN 0.137 nan 8.210 nan 0.000 0.421 34 G N 5.249 113.897 108.800 -0.255 0.000 2.473 34 G HA2 0.574 4.534 3.960 -0.000 0.000 0.321 34 G HA3 0.574 4.534 3.960 -0.000 0.000 0.321 34 G C -2.323 172.454 174.900 -0.204 0.000 1.200 34 G CA -0.508 44.589 45.100 -0.005 0.000 0.963 34 G HN 0.613 nan 8.290 nan 0.000 0.483 35 W N 0.383 121.764 121.300 0.135 0.000 2.632 35 W HA 0.673 5.333 4.660 -0.000 0.000 0.328 35 W C -0.390 176.260 176.519 0.217 0.000 1.044 35 W CA -0.657 56.794 57.345 0.178 0.000 1.225 35 W CB 2.098 31.650 29.460 0.152 0.000 1.396 35 W HN 0.182 nan 8.180 nan 0.000 0.499 36 L N 2.179 123.733 121.223 0.551 0.000 2.341 36 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 36 L C -0.356 176.799 176.870 0.476 0.000 1.009 36 L CA -1.191 53.934 54.840 0.476 0.000 0.819 36 L CB 2.130 44.497 42.059 0.514 0.000 1.323 36 L HN 0.370 nan 8.230 nan 0.000 0.425 37 Q N 2.252 122.215 119.800 0.271 0.000 2.340 37 Q HA 0.401 4.741 4.340 -0.000 0.000 0.268 37 Q C -1.460 174.462 176.000 -0.130 0.000 1.031 37 Q CA -0.649 55.122 55.803 -0.053 0.000 0.804 37 Q CB 2.360 31.009 28.738 -0.149 0.000 1.286 37 Q HN 0.606 nan 8.270 nan 0.000 0.448 38 Q N 3.819 123.442 119.800 -0.294 0.000 2.347 38 Q HA 0.338 4.678 4.340 -0.000 0.000 0.265 38 Q C -1.313 174.514 176.000 -0.287 0.000 1.024 38 Q CA -0.524 55.008 55.803 -0.450 0.000 0.731 38 Q CB 1.209 29.474 28.738 -0.788 0.000 1.245 38 Q HN 0.488 nan 8.270 nan 0.000 0.472 39 K N 3.761 124.034 120.400 -0.210 0.000 2.202 39 K HA 0.305 4.624 4.320 -0.000 0.000 0.264 39 K C -2.377 174.168 176.600 -0.091 0.000 1.010 39 K CA -1.780 54.438 56.287 -0.115 0.000 0.940 39 K CB 0.325 32.788 32.500 -0.060 0.000 0.983 39 K HN 0.440 nan 8.250 nan 0.000 0.475 40 P HA -0.135 nan 4.420 nan 0.000 0.255 40 P C 0.576 177.857 177.300 -0.030 0.000 1.161 40 P CA 1.231 64.319 63.100 -0.021 0.000 0.768 40 P CB 0.095 31.799 31.700 0.008 0.000 0.746 41 G N 1.655 110.434 108.800 -0.035 0.000 2.189 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 41 G C 0.399 175.272 174.900 -0.045 0.000 0.975 41 G CA 0.519 45.602 45.100 -0.029 0.000 0.644 41 G HN 0.504 nan 8.290 nan 0.000 0.537 42 K N 0.112 120.467 120.400 -0.076 0.000 2.267 42 K HA 0.806 5.126 4.320 -0.000 0.000 0.236 42 K C 0.921 177.437 176.600 -0.139 0.000 1.030 42 K CA 0.071 56.309 56.287 -0.083 0.000 0.930 42 K CB 1.164 33.618 32.500 -0.075 0.000 1.182 42 K HN 0.163 nan 8.250 nan 0.000 0.474 43 S N -0.678 114.959 115.700 -0.104 0.000 2.552 43 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 43 S C -0.620 173.862 174.600 -0.198 0.000 1.168 43 S CA -0.556 57.590 58.200 -0.090 0.000 1.026 43 S CB 0.067 63.289 63.200 0.037 0.000 1.120 43 S HN 0.249 nan 8.310 nan 0.000 0.514 44 F N 1.306 121.245 119.950 -0.018 0.000 2.397 44 F HA 0.554 5.080 4.527 -0.000 0.000 0.331 44 F C 0.556 176.359 175.800 0.005 0.000 1.090 44 F CA -0.403 57.593 58.000 -0.006 0.000 1.065 44 F CB 1.247 40.240 39.000 -0.012 0.000 1.184 44 F HN 0.236 nan 8.300 nan 0.000 0.499 45 M N 2.115 121.822 119.600 0.179 0.000 2.327 45 M HA 0.340 4.820 4.480 -0.000 0.000 0.298 45 M C -0.021 176.364 176.300 0.141 0.000 1.065 45 M CA -0.593 54.776 55.300 0.114 0.000 0.916 45 M CB 1.709 34.332 32.600 0.037 0.000 1.630 45 M HN 0.696 nan 8.290 nan 0.000 0.442 46 G N 2.476 111.352 108.800 0.127 0.000 2.406 46 G HA2 0.484 4.444 3.960 -0.000 0.000 0.251 46 G HA3 0.484 4.444 3.960 -0.000 0.000 0.251 46 G C 0.460 175.426 174.900 0.111 0.000 1.271 46 G CA -0.352 44.835 45.100 0.146 0.000 0.859 46 G HN 0.800 nan 8.290 nan 0.000 0.540 47 L N 1.875 123.184 121.223 0.142 0.000 2.435 47 L HA 0.383 4.722 4.340 -0.000 0.000 0.195 47 L C 0.393 177.350 176.870 0.145 0.000 1.072 47 L CA 0.281 55.151 54.840 0.050 0.000 0.833 47 L CB 0.004 42.047 42.059 -0.027 0.000 1.081 47 L HN 0.307 nan 8.230 nan 0.000 0.485 48 I N -0.172 120.552 120.570 0.256 0.000 2.608 48 I HA 0.289 4.458 4.170 -0.000 0.000 0.295 48 I C -1.082 175.225 176.117 0.315 0.000 1.049 48 I CA -0.639 60.810 61.300 0.250 0.000 1.063 48 I CB 1.852 40.048 38.000 0.327 0.000 1.248 48 I HN 0.025 nan 8.210 nan 0.000 0.424 49 Y N 3.393 123.804 120.300 0.185 0.000 2.524 49 Y HA 0.515 5.065 4.550 -0.000 0.000 0.344 49 Y C 0.035 176.099 175.900 0.273 0.000 1.012 49 Y CA -1.749 56.482 58.100 0.218 0.000 1.068 49 Y CB 0.500 39.054 38.460 0.157 0.000 1.249 49 Y HN 0.524 nan 8.280 nan 0.000 0.468 50 Y N 2.534 122.995 120.300 0.268 0.000 3.108 50 Y HA -0.163 4.387 4.550 -0.000 0.000 0.208 50 Y C 1.241 177.108 175.900 -0.056 0.000 1.245 50 Y CA 1.966 60.111 58.100 0.074 0.000 1.171 50 Y CB -1.012 37.531 38.460 0.138 0.000 1.331 50 Y HN 1.573 nan 8.280 nan 0.000 0.534 51 G N -0.827 107.883 108.800 -0.151 0.000 2.708 51 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.229 51 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.229 51 G C 1.024 175.928 174.900 0.006 0.000 1.236 51 G CA 1.213 46.219 45.100 -0.157 0.000 0.749 51 G HN 1.554 nan 8.290 nan 0.000 0.515 52 T N -2.431 112.089 114.554 -0.057 0.000 3.009 52 T HA 0.296 4.646 4.350 -0.000 0.000 0.267 52 T C 0.369 175.015 174.700 -0.091 0.000 0.942 52 T CA 0.508 62.588 62.100 -0.033 0.000 0.883 52 T CB 0.196 69.045 68.868 -0.032 0.000 1.192 52 T HN 0.385 nan 8.240 nan 0.000 0.524 53 N N 2.555 121.112 118.700 -0.238 0.000 2.442 53 N HA 0.329 5.069 4.740 -0.000 0.000 0.265 53 N C -0.853 174.438 175.510 -0.364 0.000 1.138 53 N CA -0.295 52.492 53.050 -0.439 0.000 0.956 53 N CB 1.143 39.032 38.487 -0.998 0.000 1.067 53 N HN 0.186 nan 8.380 nan 0.000 0.474 54 L N 2.562 123.721 121.223 -0.107 0.000 2.410 54 L HA 0.087 4.427 4.340 -0.000 0.000 0.273 54 L C 0.482 177.460 176.870 0.180 0.000 1.152 54 L CA -0.045 54.822 54.840 0.045 0.000 0.855 54 L CB 0.557 42.660 42.059 0.072 0.000 1.129 54 L HN 0.228 nan 8.230 nan 0.000 0.463 55 V N 3.050 123.124 119.914 0.266 0.000 2.788 55 V HA -0.059 4.061 4.120 -0.000 0.000 0.307 55 V C 0.284 176.479 176.094 0.168 0.000 1.069 55 V CA -0.542 61.929 62.300 0.286 0.000 1.173 55 V CB 0.182 32.120 31.823 0.191 0.000 0.925 55 V HN 0.649 nan 8.190 nan 0.000 0.492 56 D N 3.122 123.607 120.400 0.141 0.000 2.525 56 D HA 0.309 4.949 4.640 -0.000 0.000 0.235 56 D C 1.187 177.530 176.300 0.071 0.000 1.137 56 D CA 1.591 55.648 54.000 0.094 0.000 0.868 56 D CB 0.783 41.623 40.800 0.067 0.000 1.180 56 D HN 0.958 nan 8.370 nan 0.000 0.465 57 G N 0.958 109.798 108.800 0.066 0.000 2.268 57 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.240 57 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.240 57 G C 0.440 175.378 174.900 0.064 0.000 1.010 57 G CA 0.149 45.283 45.100 0.057 0.000 0.618 57 G HN 0.555 nan 8.290 nan 0.000 0.516 58 V N 3.565 123.518 119.914 0.065 0.000 2.585 58 V HA 0.370 4.490 4.120 -0.000 0.000 0.296 58 V C -1.050 175.123 176.094 0.132 0.000 1.035 58 V CA -0.646 61.690 62.300 0.059 0.000 1.084 58 V CB 0.927 32.757 31.823 0.012 0.000 0.953 58 V HN 0.266 nan 8.190 nan 0.000 0.483 59 P HA 0.092 nan 4.420 nan 0.000 0.269 59 P C 0.845 178.287 177.300 0.237 0.000 1.209 59 P CA -0.076 63.161 63.100 0.228 0.000 0.776 59 P CB 0.520 32.386 31.700 0.276 0.000 0.876 60 S N 2.918 118.692 115.700 0.122 0.000 2.442 60 S HA -0.210 4.260 4.470 -0.000 0.000 0.236 60 S C 1.556 176.178 174.600 0.036 0.000 1.007 60 S CA 0.715 58.962 58.200 0.078 0.000 0.965 60 S CB -0.736 62.487 63.200 0.039 0.000 0.773 60 S HN 0.571 nan 8.310 nan 0.000 0.504 61 R N -0.000 120.487 120.500 -0.021 0.000 2.241 61 R HA 0.082 4.422 4.340 -0.000 0.000 0.224 61 R C -0.314 175.805 176.300 -0.302 0.000 1.101 61 R CA 0.466 56.455 56.100 -0.185 0.000 0.995 61 R CB -0.720 29.409 30.300 -0.284 0.000 0.870 61 R HN 0.428 nan 8.270 nan 0.000 0.463 62 F N 2.049 121.968 119.950 -0.053 0.000 2.410 62 F HA 0.270 4.797 4.527 -0.000 0.000 0.348 62 F C 0.546 176.299 175.800 -0.078 0.000 1.106 62 F CA -0.270 57.682 58.000 -0.080 0.000 1.163 62 F CB 1.490 40.468 39.000 -0.037 0.000 1.129 62 F HN 0.087 nan 8.300 nan 0.000 0.516 63 S N 1.285 117.007 115.700 0.036 0.000 2.556 63 S HA 0.902 5.372 4.470 -0.000 0.000 0.271 63 S C -0.691 173.869 174.600 -0.066 0.000 1.135 63 S CA -0.839 57.356 58.200 -0.009 0.000 0.858 63 S CB 1.697 64.875 63.200 -0.037 0.000 1.114 63 S HN 0.918 nan 8.310 nan 0.000 0.468 64 G N 0.360 109.144 108.800 -0.028 0.000 2.481 64 G HA2 0.776 4.736 3.960 -0.000 0.000 0.315 64 G HA3 0.776 4.736 3.960 -0.000 0.000 0.315 64 G C -0.654 174.270 174.900 0.039 0.000 1.231 64 G CA -0.463 44.633 45.100 -0.006 0.000 0.968 64 G HN 1.665 nan 8.290 nan 0.000 0.482 65 S N -0.998 114.762 115.700 0.101 0.000 2.643 65 S HA 0.954 5.424 4.470 -0.000 0.000 0.270 65 S C -0.111 174.607 174.600 0.196 0.000 1.166 65 S CA 0.077 58.336 58.200 0.099 0.000 0.815 65 S CB 1.627 64.841 63.200 0.024 0.000 1.139 65 S HN 2.626 nan 8.310 nan 0.000 0.472 66 G N -0.025 108.824 108.800 0.082 0.000 2.354 66 G HA2 0.485 4.445 3.960 -0.000 0.000 0.582 66 G HA3 0.485 4.445 3.960 -0.000 0.000 0.582 66 G C -0.656 174.114 174.900 -0.217 0.000 1.316 66 G CA 0.168 45.190 45.100 -0.130 0.000 0.995 66 G HN 2.398 nan 8.290 nan 0.000 0.573 67 S N -1.680 113.653 115.700 -0.612 0.000 2.615 67 S HA 0.923 5.393 4.470 -0.000 0.000 0.268 67 S C 1.102 175.445 174.600 -0.430 0.000 1.146 67 S CA 0.672 58.668 58.200 -0.339 0.000 0.818 67 S CB 1.185 64.311 63.200 -0.123 0.000 1.111 67 S HN 3.041 nan 8.310 nan 0.000 0.465 68 G N 1.624 110.349 108.800 -0.124 0.000 2.620 68 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.315 68 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.315 68 G C 0.852 175.717 174.900 -0.057 0.000 1.179 68 G CA 1.216 46.270 45.100 -0.077 0.000 0.971 68 G HN 2.173 nan 8.290 nan 0.000 0.544 69 A N -0.138 122.598 122.820 -0.141 0.000 2.470 69 A HA 0.536 4.856 4.320 -0.000 0.000 0.251 69 A C 0.271 177.761 177.584 -0.158 0.000 1.245 69 A CA 0.979 52.945 52.037 -0.117 0.000 0.932 69 A CB 0.402 19.297 19.000 -0.176 0.000 1.037 69 A HN 0.501 nan 8.150 nan 0.000 0.522 70 D N -0.469 119.703 120.400 -0.380 0.000 2.620 70 D HA 0.496 5.136 4.640 -0.000 0.000 0.252 70 D C -1.651 174.317 176.300 -0.552 0.000 1.207 70 D CA 0.105 53.959 54.000 -0.243 0.000 0.884 70 D CB 1.335 42.089 40.800 -0.077 0.000 1.262 70 D HN 0.246 nan 8.370 nan 0.000 0.552 71 Y N -0.009 120.355 120.300 0.107 0.000 2.602 71 Y HA 0.527 5.077 4.550 -0.000 0.000 0.342 71 Y C 0.262 176.339 175.900 0.294 0.000 1.029 71 Y CA -0.672 57.535 58.100 0.179 0.000 1.080 71 Y CB 2.279 40.850 38.460 0.185 0.000 1.284 71 Y HN 0.097 nan 8.280 nan 0.000 0.485 72 S N 1.351 117.300 115.700 0.415 0.000 2.546 72 S HA 0.567 5.036 4.470 -0.000 0.000 0.274 72 S C -2.058 172.408 174.600 -0.224 0.000 1.121 72 S CA -0.620 57.657 58.200 0.130 0.000 0.887 72 S CB 2.074 65.279 63.200 0.008 0.000 1.094 72 S HN 0.481 nan 8.310 nan 0.000 0.474 73 L N 2.484 123.243 121.223 -0.773 0.000 2.313 73 L HA 0.714 5.053 4.340 -0.000 0.000 0.283 73 L C -0.694 175.878 176.870 -0.496 0.000 1.013 73 L CA 0.353 54.641 54.840 -0.919 0.000 0.816 73 L CB 1.428 42.541 42.059 -1.577 0.000 1.236 73 L HN 0.680 nan 8.230 nan 0.000 0.419 74 T N 6.356 120.711 114.554 -0.332 0.000 2.792 74 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 74 T C -0.214 174.315 174.700 -0.285 0.000 0.990 74 T CA -0.144 61.797 62.100 -0.265 0.000 0.960 74 T CB 0.876 69.633 68.868 -0.185 0.000 0.939 74 T HN 0.411 nan 8.240 nan 0.000 0.439 75 I N 2.725 123.084 120.570 -0.352 0.000 2.330 75 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 75 I C 0.301 176.207 176.117 -0.351 0.000 1.001 75 I CA -0.598 60.414 61.300 -0.481 0.000 1.193 75 I CB 1.301 38.940 38.000 -0.601 0.000 1.345 75 I HN 0.507 nan 8.210 nan 0.000 0.461 76 S N 3.793 119.306 115.700 -0.311 0.000 2.525 76 S HA 0.208 4.678 4.470 -0.000 0.000 0.278 76 S C 0.399 174.872 174.600 -0.211 0.000 1.234 76 S CA -0.467 57.605 58.200 -0.213 0.000 1.058 76 S CB 1.326 64.431 63.200 -0.159 0.000 0.983 76 S HN 0.767 nan 8.310 nan 0.000 0.495 77 S N 2.336 117.941 115.700 -0.157 0.000 3.477 77 S HA -0.154 4.316 4.470 -0.000 0.000 0.426 77 S C 0.162 174.669 174.600 -0.155 0.000 0.874 77 S CA -0.275 57.850 58.200 -0.125 0.000 1.341 77 S CB -1.536 61.607 63.200 -0.095 0.000 0.917 77 S HN 0.612 nan 8.310 nan 0.000 0.607 78 L N 3.150 124.270 121.223 -0.172 0.000 2.516 78 L HA 0.138 4.478 4.340 -0.000 0.000 0.288 78 L C 0.951 177.752 176.870 -0.115 0.000 1.246 78 L CA 0.714 55.426 54.840 -0.213 0.000 0.844 78 L CB 0.249 42.144 42.059 -0.273 0.000 1.106 78 L HN 0.618 nan 8.230 nan 0.000 0.509 79 D N 0.022 120.357 120.400 -0.109 0.000 2.423 79 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 79 D C 0.539 176.900 176.300 0.102 0.000 1.011 79 D CA -0.497 53.507 54.000 0.006 0.000 0.963 79 D CB 2.108 42.914 40.800 0.009 0.000 1.349 79 D HN 0.466 nan 8.370 nan 0.000 0.508 80 S N 0.741 116.549 115.700 0.181 0.000 2.383 80 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 80 S C 1.375 176.145 174.600 0.284 0.000 1.030 80 S CA 0.977 59.349 58.200 0.286 0.000 1.002 80 S CB -0.032 63.261 63.200 0.155 0.000 0.829 80 S HN 0.522 nan 8.310 nan 0.000 0.467 81 E N 1.083 121.385 120.200 0.170 0.000 2.409 81 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 81 E C 0.622 177.323 176.600 0.168 0.000 1.024 81 E CA 0.631 57.122 56.400 0.152 0.000 0.861 81 E CB -0.239 29.535 29.700 0.123 0.000 0.788 81 E HN 0.516 nan 8.360 nan 0.000 0.521 82 D N -0.258 120.215 120.400 0.123 0.000 2.340 82 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 82 D C -0.101 176.207 176.300 0.013 0.000 1.039 82 D CA 0.118 54.181 54.000 0.106 0.000 0.866 82 D CB -0.182 40.577 40.800 -0.069 0.000 0.913 82 D HN 0.090 nan 8.370 nan 0.000 0.523 83 F N 1.436 121.481 119.950 0.158 0.000 2.509 83 F HA 0.404 4.931 4.527 -0.000 0.000 0.350 83 F C 0.880 176.737 175.800 0.094 0.000 1.220 83 F CA -0.331 57.752 58.000 0.138 0.000 1.151 83 F CB 0.328 39.379 39.000 0.084 0.000 1.379 83 F HN -0.180 nan 8.300 nan 0.000 0.610 84 A N 1.877 124.809 122.820 0.187 0.000 2.529 84 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 84 A C -1.447 176.067 177.584 -0.116 0.000 1.205 84 A CA -0.992 51.020 52.037 -0.042 0.000 0.671 84 A CB 0.873 19.725 19.000 -0.246 0.000 1.301 84 A HN 0.313 nan 8.150 nan 0.000 0.450 85 D N -0.507 119.756 120.400 -0.229 0.000 2.253 85 D HA 0.635 5.275 4.640 -0.000 0.000 0.249 85 D C -1.419 174.630 176.300 -0.419 0.000 1.049 85 D CA 0.801 54.692 54.000 -0.182 0.000 0.929 85 D CB 0.722 41.493 40.800 -0.049 0.000 1.176 85 D HN 0.340 nan 8.370 nan 0.000 0.437 86 Y N 0.302 120.571 120.300 -0.052 0.000 2.477 86 Y HA 0.491 5.041 4.550 -0.000 0.000 0.347 86 Y C -0.915 174.993 175.900 0.013 0.000 0.981 86 Y CA -0.927 57.251 58.100 0.129 0.000 1.033 86 Y CB 1.429 39.986 38.460 0.162 0.000 1.245 86 Y HN 0.285 nan 8.280 nan 0.000 0.455 87 Y N 0.953 121.568 120.300 0.524 0.000 2.477 87 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 87 Y C -0.182 175.904 175.900 0.310 0.000 0.981 87 Y CA -1.422 56.926 58.100 0.414 0.000 1.033 87 Y CB 1.553 40.241 38.460 0.380 0.000 1.245 87 Y HN 0.757 nan 8.280 nan 0.000 0.455 88 c N 1.208 119.885 118.600 0.128 0.000 2.405 88 c HA 0.860 5.430 4.570 -0.000 0.000 0.365 88 c C -0.077 173.895 174.090 -0.198 0.000 1.233 88 c CA -1.036 55.027 56.329 -0.443 0.000 2.230 88 c CB 0.741 42.661 42.510 -0.984 0.000 2.443 88 c HN 0.719 nan 8.230 nan 0.000 0.556 89 V N 4.046 123.740 119.914 -0.367 0.000 2.638 89 V HA 0.616 4.735 4.120 -0.000 0.000 0.306 89 V C -0.619 175.171 176.094 -0.507 0.000 1.052 89 V CA -0.067 61.916 62.300 -0.527 0.000 0.885 89 V CB 2.015 33.403 31.823 -0.724 0.000 0.999 89 V HN 1.162 nan 8.190 nan 0.000 0.424 90 Q N 5.510 125.008 119.800 -0.503 0.000 2.235 90 Q HA 0.522 4.862 4.340 -0.000 0.000 0.250 90 Q C -0.872 174.797 176.000 -0.551 0.000 0.909 90 Q CA -0.134 55.346 55.803 -0.539 0.000 0.910 90 Q CB 1.181 29.686 28.738 -0.388 0.000 1.223 90 Q HN 0.878 nan 8.270 nan 0.000 0.432 91 Y N -0.327 119.616 120.300 -0.596 0.000 2.696 91 Y HA 0.719 5.269 4.550 -0.000 0.000 0.255 91 Y C 0.927 176.654 175.900 -0.289 0.000 1.103 91 Y CA -0.532 57.084 58.100 -0.806 0.000 1.126 91 Y CB -0.287 37.400 38.460 -1.288 0.000 1.197 91 Y HN 0.700 nan 8.280 nan 0.000 0.574 92 A N 0.474 123.162 122.820 -0.219 0.000 1.898 92 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 92 A C 0.937 178.533 177.584 0.019 0.000 1.181 92 A CA 1.209 53.190 52.037 -0.093 0.000 0.620 92 A CB -0.085 18.842 19.000 -0.121 0.000 0.819 92 A HN 0.587 nan 8.150 nan 0.000 0.442 93 Q N -1.015 118.811 119.800 0.043 0.000 2.372 93 Q HA 0.558 4.898 4.340 -0.000 0.000 0.273 93 Q C -1.853 174.254 176.000 0.178 0.000 1.078 93 Q CA -1.036 54.821 55.803 0.091 0.000 0.806 93 Q CB 2.064 30.826 28.738 0.039 0.000 1.332 93 Q HN 0.231 nan 8.270 nan 0.000 0.435 94 L N 3.446 124.755 121.223 0.143 0.000 2.380 94 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 94 L C -1.864 175.034 176.870 0.047 0.000 1.138 94 L CA -1.211 53.676 54.840 0.079 0.000 0.832 94 L CB -0.300 41.747 42.059 -0.021 0.000 1.124 94 L HN 0.449 nan 8.230 nan 0.000 0.454 95 P HA 0.125 nan 4.420 nan 0.000 0.280 95 P C -0.946 176.441 177.300 0.145 0.000 1.244 95 P CA -0.501 62.621 63.100 0.036 0.000 0.784 95 P CB 0.358 32.074 31.700 0.026 0.000 0.913 96 Y N 1.333 121.608 120.300 -0.042 0.000 2.702 96 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 96 Y C 1.577 177.396 175.900 -0.134 0.000 1.235 96 Y CA -0.032 58.000 58.100 -0.113 0.000 1.492 96 Y CB -0.378 37.992 38.460 -0.149 0.000 1.308 96 Y HN 0.377 nan 8.280 nan 0.000 0.589 97 T N 0.538 115.039 114.554 -0.088 0.000 2.906 97 T HA 0.784 5.134 4.350 -0.000 0.000 0.295 97 T C -0.985 173.556 174.700 -0.265 0.000 1.061 97 T CA -0.887 61.178 62.100 -0.059 0.000 1.000 97 T CB 1.558 70.427 68.868 0.002 0.000 1.103 97 T HN 0.168 nan 8.240 nan 0.000 0.486 98 F N 0.186 120.141 119.950 0.009 0.000 2.538 98 F HA 0.713 5.240 4.527 -0.000 0.000 0.325 98 F C 1.217 177.051 175.800 0.056 0.000 1.066 98 F CA -0.610 57.399 58.000 0.015 0.000 0.946 98 F CB 1.657 40.662 39.000 0.008 0.000 1.199 98 F HN 1.013 nan 8.300 nan 0.000 0.473 99 G N 0.039 109.001 108.800 0.271 0.000 2.651 99 G HA2 0.375 4.335 3.960 -0.000 0.000 0.260 99 G HA3 0.375 4.335 3.960 -0.000 0.000 0.260 99 G C 0.950 176.045 174.900 0.325 0.000 1.216 99 G CA -0.188 45.050 45.100 0.231 0.000 0.913 99 G HN 0.919 nan 8.290 nan 0.000 0.535 100 G N -1.377 107.561 108.800 0.229 0.000 2.511 100 G HA2 0.464 4.424 3.960 -0.000 0.000 0.217 100 G HA3 0.464 4.424 3.960 -0.000 0.000 0.217 100 G C 0.959 175.970 174.900 0.185 0.000 1.133 100 G CA 0.969 46.197 45.100 0.214 0.000 0.792 100 G HN 2.005 nan 8.290 nan 0.000 0.539 101 G N -2.017 106.808 108.800 0.041 0.000 2.650 101 G HA2 0.228 4.188 3.960 -0.000 0.000 0.686 101 G HA3 0.228 4.188 3.960 -0.000 0.000 0.686 101 G C -0.683 174.134 174.900 -0.138 0.000 1.205 101 G CA -0.384 44.482 45.100 -0.391 0.000 0.781 101 G HN 0.598 nan 8.290 nan 0.000 0.648 102 T N 1.660 116.147 114.554 -0.112 0.000 2.841 102 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 102 T C -0.015 174.730 174.700 0.075 0.000 0.991 102 T CA -0.627 61.493 62.100 0.034 0.000 0.966 102 T CB 1.820 70.751 68.868 0.104 0.000 0.962 102 T HN 0.676 nan 8.240 nan 0.000 0.438 103 K N 3.507 123.956 120.400 0.082 0.000 2.263 103 K HA 0.457 4.777 4.320 -0.000 0.000 0.272 103 K C -0.930 175.779 176.600 0.183 0.000 1.033 103 K CA -0.791 55.571 56.287 0.125 0.000 0.884 103 K CB 0.502 33.060 32.500 0.097 0.000 1.107 103 K HN 0.290 nan 8.250 nan 0.000 0.460 104 L N 3.807 125.184 121.223 0.257 0.000 2.319 104 L HA 0.258 4.598 4.340 -0.000 0.000 0.280 104 L C 0.297 177.432 176.870 0.442 0.000 1.099 104 L CA 0.578 55.587 54.840 0.282 0.000 0.828 104 L CB 0.968 43.141 42.059 0.189 0.000 1.150 104 L HN 0.653 nan 8.230 nan 0.000 0.442 105 E N 3.522 123.990 120.200 0.447 0.000 2.312 105 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 105 E C -1.066 175.715 176.600 0.301 0.000 0.894 105 E CA -0.813 55.809 56.400 0.370 0.000 0.773 105 E CB 1.782 31.665 29.700 0.305 0.000 1.241 105 E HN 0.405 nan 8.360 nan 0.000 0.432 106 I N 3.191 123.733 120.570 -0.047 0.000 2.396 106 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 106 I C 0.396 176.493 176.117 -0.033 0.000 1.056 106 I CA -0.364 60.776 61.300 -0.267 0.000 1.365 106 I CB 0.533 38.206 38.000 -0.545 0.000 1.407 106 I HN 0.225 nan 8.210 nan 0.000 0.509 107 K N 7.959 128.366 120.400 0.012 0.000 2.298 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.280 107 K C -0.363 176.102 176.600 -0.225 0.000 1.032 107 K CA -0.066 56.221 56.287 0.000 0.000 0.958 107 K CB 0.658 33.203 32.500 0.075 0.000 0.978 107 K HN 0.743 nan 8.250 nan 0.000 0.472 108 R N 1.972 122.164 120.500 -0.512 0.000 2.795 108 R HA 0.743 5.083 4.340 -0.000 0.000 0.268 108 R C -1.128 174.952 176.300 -0.366 0.000 1.041 108 R CA -1.097 54.712 56.100 -0.484 0.000 0.927 108 R CB 0.621 30.567 30.300 -0.590 0.000 1.235 108 R HN 0.490 nan 8.270 nan 0.000 0.463 109 A N 0.957 123.673 122.820 -0.173 0.000 2.406 109 A HA 0.214 4.534 4.320 -0.000 0.000 0.243 109 A C -0.594 177.035 177.584 0.075 0.000 1.082 109 A CA -0.127 51.898 52.037 -0.020 0.000 0.786 109 A CB -0.113 18.884 19.000 -0.005 0.000 1.029 109 A HN 0.678 nan 8.150 nan 0.000 0.495 110 D N 0.124 120.643 120.400 0.198 0.000 2.372 110 D HA 0.508 5.148 4.640 -0.000 0.000 0.243 110 D C 0.021 176.470 176.300 0.248 0.000 1.121 110 D CA 1.224 55.417 54.000 0.323 0.000 0.898 110 D CB 1.148 42.106 40.800 0.264 0.000 1.202 110 D HN 0.764 nan 8.370 nan 0.000 0.428 111 A N 0.797 123.808 122.820 0.319 0.000 2.427 111 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 111 A C -0.517 177.184 177.584 0.194 0.000 1.036 111 A CA -0.714 51.452 52.037 0.216 0.000 0.701 111 A CB 1.375 20.481 19.000 0.176 0.000 1.250 111 A HN 0.549 nan 8.150 nan 0.000 0.412 112 A N 3.718 126.611 122.820 0.121 0.000 2.371 112 A HA 0.739 5.059 4.320 -0.000 0.000 0.257 112 A C -2.183 175.416 177.584 0.025 0.000 1.089 112 A CA -1.247 50.811 52.037 0.036 0.000 0.794 112 A CB -0.319 18.717 19.000 0.060 0.000 1.029 112 A HN 0.609 nan 8.150 nan 0.000 0.488 113 P HA 0.209 nan 4.420 nan 0.000 0.274 113 P C -0.543 176.797 177.300 0.066 0.000 1.237 113 P CA -0.008 63.137 63.100 0.074 0.000 0.793 113 P CB 0.572 32.236 31.700 -0.060 0.000 0.977 114 T N 1.201 115.820 114.554 0.108 0.000 3.016 114 T HA 0.252 4.602 4.350 -0.000 0.000 0.335 114 T C 0.239 175.002 174.700 0.105 0.000 1.176 114 T CA -0.377 61.774 62.100 0.086 0.000 0.987 114 T CB -0.286 68.632 68.868 0.083 0.000 1.073 114 T HN 0.077 nan 8.240 nan 0.000 0.547 115 V N 3.467 123.420 119.914 0.066 0.000 2.555 115 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 115 V C 0.442 176.578 176.094 0.070 0.000 1.044 115 V CA -0.165 62.172 62.300 0.062 0.000 1.026 115 V CB 0.969 32.788 31.823 -0.007 0.000 0.981 115 V HN 0.830 nan 8.190 nan 0.000 0.480 116 S N 5.396 121.175 115.700 0.131 0.000 2.594 116 S HA 0.622 5.092 4.470 -0.000 0.000 0.296 116 S C -0.545 174.082 174.600 0.046 0.000 1.124 116 S CA -0.407 57.837 58.200 0.073 0.000 1.011 116 S CB 1.745 65.080 63.200 0.225 0.000 1.016 116 S HN 0.659 nan 8.310 nan 0.000 0.485 117 I N 3.061 123.547 120.570 -0.139 0.000 2.460 117 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 117 I C -1.762 174.167 176.117 -0.312 0.000 0.989 117 I CA -1.072 60.223 61.300 -0.010 0.000 1.173 117 I CB 0.834 38.928 38.000 0.156 0.000 1.338 117 I HN 0.569 nan 8.210 nan 0.000 0.456 118 F N 7.153 127.123 119.950 0.033 0.000 2.536 118 F HA 0.492 5.019 4.527 -0.000 0.000 0.322 118 F C -2.272 173.400 175.800 -0.214 0.000 1.144 118 F CA -2.034 55.905 58.000 -0.102 0.000 0.924 118 F CB 1.422 40.380 39.000 -0.071 0.000 1.181 118 F HN 0.279 nan 8.300 nan 0.000 0.438 119 P HA 0.234 nan 4.420 nan 0.000 0.274 119 P C -2.598 174.557 177.300 -0.241 0.000 1.256 119 P CA -1.422 61.375 63.100 -0.505 0.000 0.795 119 P CB -0.040 31.140 31.700 -0.866 0.000 1.038 120 P HA -0.007 nan 4.420 nan 0.000 0.265 120 P C 0.045 177.242 177.300 -0.172 0.000 1.187 120 P CA 0.365 63.292 63.100 -0.288 0.000 0.766 120 P CB -0.010 31.392 31.700 -0.497 0.000 0.820 121 S N 1.124 116.750 115.700 -0.124 0.000 2.593 121 S HA 0.102 4.571 4.470 -0.000 0.000 0.269 121 S C 1.272 175.831 174.600 -0.067 0.000 1.334 121 S CA -0.205 57.949 58.200 -0.076 0.000 1.015 121 S CB 0.378 63.542 63.200 -0.061 0.000 0.912 121 S HN 0.349 nan 8.310 nan 0.000 0.541 122 S N 1.569 117.245 115.700 -0.040 0.000 2.370 122 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 122 S C 1.736 176.319 174.600 -0.028 0.000 1.033 122 S CA 1.700 59.885 58.200 -0.025 0.000 1.011 122 S CB -0.649 62.544 63.200 -0.012 0.000 0.852 122 S HN 0.847 nan 8.310 nan 0.000 0.457 123 E N 1.398 121.579 120.200 -0.031 0.000 2.058 123 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 123 E C 2.210 178.787 176.600 -0.039 0.000 0.997 123 E CA 1.255 57.637 56.400 -0.030 0.000 0.801 123 E CB -0.239 29.443 29.700 -0.030 0.000 0.746 123 E HN 0.545 nan 8.360 nan 0.000 0.450 124 Q N 0.251 120.018 119.800 -0.056 0.000 2.046 124 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 124 Q C 2.177 178.136 176.000 -0.069 0.000 0.975 124 Q CA 1.052 56.813 55.803 -0.070 0.000 0.836 124 Q CB -0.076 28.601 28.738 -0.101 0.000 0.896 124 Q HN 0.307 nan 8.270 nan 0.000 0.428 125 L N 0.490 121.670 121.223 -0.071 0.000 2.127 125 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 125 L C 2.747 179.607 176.870 -0.017 0.000 1.089 125 L CA 1.689 56.501 54.840 -0.047 0.000 0.757 125 L CB -0.745 41.299 42.059 -0.025 0.000 0.899 125 L HN 0.482 nan 8.230 nan 0.000 0.434 126 T N -3.725 110.820 114.554 -0.016 0.000 2.857 126 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 126 T C 1.979 176.673 174.700 -0.010 0.000 1.048 126 T CA 1.172 63.268 62.100 -0.008 0.000 1.139 126 T CB -0.472 68.392 68.868 -0.008 0.000 0.874 126 T HN 0.407 nan 8.240 nan 0.000 0.455 127 S N 0.609 116.298 115.700 -0.019 0.000 2.555 127 S HA 0.356 4.826 4.470 -0.000 0.000 0.230 127 S C 1.941 176.531 174.600 -0.017 0.000 0.978 127 S CA 0.759 58.948 58.200 -0.019 0.000 0.934 127 S CB -0.790 62.395 63.200 -0.025 0.000 0.766 127 S HN 1.385 nan 8.310 nan 0.000 0.533 128 G N -0.368 108.422 108.800 -0.017 0.000 2.218 128 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 128 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 128 G C 0.361 175.250 174.900 -0.018 0.000 0.994 128 G CA -0.201 44.893 45.100 -0.010 0.000 0.637 128 G HN 1.069 nan 8.290 nan 0.000 0.505 129 G N -0.459 108.317 108.800 -0.041 0.000 2.511 129 G HA2 0.848 4.808 3.960 -0.000 0.000 0.316 129 G HA3 0.848 4.808 3.960 -0.000 0.000 0.316 129 G C -0.264 174.569 174.900 -0.110 0.000 1.210 129 G CA 0.033 45.096 45.100 -0.063 0.000 0.969 129 G HN 1.669 nan 8.290 nan 0.000 0.492 130 A N 0.002 122.730 122.820 -0.154 0.000 2.466 130 A HA 0.678 4.998 4.320 -0.000 0.000 0.284 130 A C -0.502 176.906 177.584 -0.294 0.000 1.049 130 A CA -0.425 51.431 52.037 -0.301 0.000 0.760 130 A CB 1.283 20.037 19.000 -0.411 0.000 1.274 130 A HN 0.763 nan 8.150 nan 0.000 0.412 131 S N 0.908 116.431 115.700 -0.296 0.000 2.473 131 S HA 0.602 5.072 4.470 -0.000 0.000 0.307 131 S C -0.378 174.066 174.600 -0.261 0.000 1.094 131 S CA -0.507 57.540 58.200 -0.255 0.000 1.070 131 S CB 1.603 64.691 63.200 -0.188 0.000 1.019 131 S HN 0.720 nan 8.310 nan 0.000 0.480 132 V N 4.013 123.771 119.914 -0.260 0.000 2.350 132 V HA 0.415 4.535 4.120 -0.000 0.000 0.276 132 V C -0.093 175.991 176.094 -0.017 0.000 1.028 132 V CA -0.620 61.618 62.300 -0.103 0.000 0.860 132 V CB 1.209 33.015 31.823 -0.028 0.000 0.990 132 V HN 0.660 nan 8.190 nan 0.000 0.453 133 V N 3.887 123.856 119.914 0.091 0.000 2.532 133 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 133 V C -0.080 176.114 176.094 0.167 0.000 1.041 133 V CA -0.405 61.902 62.300 0.012 0.000 0.926 133 V CB 1.799 33.451 31.823 -0.285 0.000 0.992 133 V HN 0.984 nan 8.190 nan 0.000 0.457 134 c N 5.661 124.281 118.600 0.033 0.000 2.432 134 c HA 0.652 5.222 4.570 -0.000 0.000 0.334 134 c C -0.872 173.131 174.090 -0.145 0.000 1.155 134 c CA -0.789 55.543 56.329 0.005 0.000 1.335 134 c CB -0.116 42.359 42.510 -0.057 0.000 1.964 134 c HN 0.680 nan 8.230 nan 0.000 0.444 135 F N 6.109 126.185 119.950 0.210 0.000 2.410 135 F HA 0.613 5.140 4.527 -0.000 0.000 0.349 135 F C 0.004 175.876 175.800 0.121 0.000 1.117 135 F CA -0.806 57.281 58.000 0.144 0.000 1.104 135 F CB 1.067 40.163 39.000 0.159 0.000 1.122 135 F HN 0.243 nan 8.300 nan 0.000 0.483 136 L N 5.099 126.505 121.223 0.305 0.000 2.301 136 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 136 L C -0.453 176.658 176.870 0.401 0.000 1.022 136 L CA -0.408 54.584 54.840 0.254 0.000 0.854 136 L CB 0.226 42.361 42.059 0.127 0.000 1.226 136 L HN 0.434 nan 8.230 nan 0.000 0.429 137 N N 2.113 120.999 118.700 0.310 0.000 2.370 137 N HA 0.368 5.108 4.740 -0.000 0.000 0.303 137 N C -0.297 175.319 175.510 0.176 0.000 1.103 137 N CA -0.821 52.357 53.050 0.212 0.000 0.848 137 N CB 1.321 39.871 38.487 0.105 0.000 1.235 137 N HN 0.384 nan 8.380 nan 0.000 0.496 138 N N -0.220 118.487 118.700 0.012 0.000 2.708 138 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 138 N C -1.383 174.162 175.510 0.059 0.000 1.046 138 N CA 0.661 53.692 53.050 -0.032 0.000 0.715 138 N CB -1.520 36.966 38.487 -0.001 0.000 0.895 138 N HN 0.466 nan 8.380 nan 0.000 0.545 139 F N -1.815 118.188 119.950 0.087 0.000 2.579 139 F HA 0.850 5.377 4.527 -0.000 0.000 0.324 139 F C -0.416 175.553 175.800 0.282 0.000 1.058 139 F CA -1.527 56.501 58.000 0.047 0.000 0.944 139 F CB 1.370 40.239 39.000 -0.219 0.000 1.245 139 F HN 0.026 nan 8.300 nan 0.000 0.477 140 Y N 2.132 122.696 120.300 0.439 0.000 2.482 140 Y HA 0.536 5.086 4.550 -0.000 0.000 0.334 140 Y C -2.954 173.260 175.900 0.524 0.000 1.091 140 Y CA -2.230 56.154 58.100 0.473 0.000 1.027 140 Y CB 2.547 41.173 38.460 0.276 0.000 1.306 140 Y HN 0.537 nan 8.280 nan 0.000 0.446 141 P HA 0.128 nan 4.420 nan 0.000 0.279 141 P C -0.326 176.922 177.300 -0.087 0.000 1.282 141 P CA -0.145 62.520 63.100 -0.725 0.000 0.788 141 P CB 0.995 32.337 31.700 -0.596 0.000 1.139 142 K N -0.771 119.364 120.400 -0.441 0.000 2.211 142 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 142 K C 0.013 176.625 176.600 0.021 0.000 1.050 142 K CA 0.933 56.952 56.287 -0.447 0.000 0.945 142 K CB -0.551 31.269 32.500 -1.134 0.000 0.732 142 K HN 0.246 nan 8.250 nan 0.000 0.451 143 D N 1.558 121.916 120.400 -0.069 0.000 2.417 143 D HA 0.206 4.846 4.640 -0.000 0.000 0.250 143 D C -0.449 175.864 176.300 0.023 0.000 1.166 143 D CA 0.473 54.445 54.000 -0.048 0.000 0.881 143 D CB 1.002 41.735 40.800 -0.112 0.000 1.164 143 D HN 0.253 nan 8.370 nan 0.000 0.467 144 I N 1.917 122.507 120.570 0.032 0.000 2.908 144 I HA 0.213 4.383 4.170 -0.000 0.000 0.300 144 I C -1.582 174.556 176.117 0.035 0.000 1.385 144 I CA -0.702 60.590 61.300 -0.014 0.000 1.004 144 I CB 2.351 40.198 38.000 -0.256 0.000 1.309 144 I HN 0.173 nan 8.210 nan 0.000 0.449 145 N N 5.306 124.006 118.700 -0.001 0.000 2.258 145 N HA 0.520 5.260 4.740 -0.000 0.000 0.299 145 N C -2.125 173.376 175.510 -0.015 0.000 1.047 145 N CA -0.330 52.736 53.050 0.026 0.000 0.814 145 N CB 2.865 41.359 38.487 0.013 0.000 1.413 145 N HN 0.406 nan 8.380 nan 0.000 0.478 146 V N 2.781 122.695 119.914 0.000 0.000 2.628 146 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 146 V C -0.897 175.151 176.094 -0.076 0.000 1.045 146 V CA -0.516 61.732 62.300 -0.086 0.000 0.905 146 V CB 1.639 33.398 31.823 -0.107 0.000 0.997 146 V HN 0.672 nan 8.190 nan 0.000 0.436 147 K N 5.165 125.464 120.400 -0.169 0.000 2.482 147 K HA 0.414 4.734 4.320 -0.000 0.000 0.251 147 K C -2.007 174.478 176.600 -0.191 0.000 0.936 147 K CA -0.577 55.658 56.287 -0.087 0.000 0.791 147 K CB 1.700 34.174 32.500 -0.044 0.000 1.213 147 K HN 0.740 nan 8.250 nan 0.000 0.428 148 W N 3.176 124.478 121.300 0.003 0.000 2.469 148 W HA 0.420 5.080 4.660 -0.000 0.000 0.320 148 W C -0.134 176.371 176.519 -0.024 0.000 1.086 148 W CA -0.556 56.792 57.345 0.004 0.000 1.211 148 W CB 1.455 30.927 29.460 0.021 0.000 1.298 148 W HN 0.224 nan 8.180 nan 0.000 0.525 149 K N 3.856 124.375 120.400 0.200 0.000 2.397 149 K HA 0.550 4.870 4.320 -0.000 0.000 0.253 149 K C -1.022 175.561 176.600 -0.028 0.000 0.932 149 K CA -0.783 55.536 56.287 0.053 0.000 0.795 149 K CB 2.063 34.555 32.500 -0.014 0.000 1.159 149 K HN 0.350 nan 8.250 nan 0.000 0.424 150 I N 2.994 123.470 120.570 -0.157 0.000 2.355 150 I HA 0.107 4.277 4.170 -0.000 0.000 0.288 150 I C -0.533 175.349 176.117 -0.392 0.000 0.999 150 I CA -0.423 60.619 61.300 -0.429 0.000 1.163 150 I CB 1.392 39.076 38.000 -0.527 0.000 1.316 150 I HN 0.674 nan 8.210 nan 0.000 0.454 151 D N 5.548 125.727 120.400 -0.368 0.000 2.708 151 D HA -0.203 4.437 4.640 -0.000 0.000 0.236 151 D C 1.153 177.374 176.300 -0.132 0.000 1.146 151 D CA 1.732 55.612 54.000 -0.200 0.000 0.662 151 D CB -0.875 39.865 40.800 -0.100 0.000 1.059 151 D HN 1.116 nan 8.370 nan 0.000 0.428 152 G N -1.812 106.913 108.800 -0.125 0.000 2.284 152 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.247 152 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.247 152 G C 0.490 175.351 174.900 -0.066 0.000 1.012 152 G CA 0.420 45.473 45.100 -0.079 0.000 0.618 152 G HN 0.616 nan 8.290 nan 0.000 0.521 153 S N 0.924 116.574 115.700 -0.083 0.000 2.513 153 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 153 S C 0.153 174.725 174.600 -0.047 0.000 1.254 153 S CA -0.323 57.840 58.200 -0.063 0.000 1.053 153 S CB 1.860 65.015 63.200 -0.075 0.000 0.958 153 S HN 0.513 nan 8.310 nan 0.000 0.491 154 E N 1.842 122.032 120.200 -0.016 0.000 2.324 154 E HA 0.101 4.451 4.350 -0.000 0.000 0.271 154 E C -0.093 176.522 176.600 0.026 0.000 1.028 154 E CA -0.454 55.957 56.400 0.019 0.000 0.890 154 E CB 0.465 30.179 29.700 0.023 0.000 1.004 154 E HN 0.290 nan 8.360 nan 0.000 0.431 155 R N 3.636 124.176 120.500 0.066 0.000 2.294 155 R HA 0.143 4.482 4.340 -0.000 0.000 0.319 155 R C 0.158 176.506 176.300 0.078 0.000 0.984 155 R CA 0.084 56.212 56.100 0.047 0.000 0.861 155 R CB 0.965 31.280 30.300 0.026 0.000 1.104 155 R HN 0.665 nan 8.270 nan 0.000 0.451 156 Q N 2.013 121.841 119.800 0.046 0.000 2.548 156 Q HA 0.215 4.555 4.340 -0.000 0.000 0.230 156 Q C -0.285 175.736 176.000 0.034 0.000 0.899 156 Q CA 0.099 55.936 55.803 0.057 0.000 0.936 156 Q CB 0.344 29.113 28.738 0.050 0.000 1.114 156 Q HN 0.521 nan 8.270 nan 0.000 0.606 157 N N 0.307 119.015 118.700 0.013 0.000 2.530 157 N HA 0.261 5.001 4.740 -0.000 0.000 0.273 157 N C 0.443 175.937 175.510 -0.025 0.000 1.173 157 N CA 1.268 54.319 53.050 0.002 0.000 0.967 157 N CB 0.972 39.461 38.487 0.003 0.000 1.109 157 N HN 0.436 nan 8.380 nan 0.000 0.453 158 G N -0.530 108.252 108.800 -0.029 0.000 2.132 158 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.234 158 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.234 158 G C -0.405 174.432 174.900 -0.104 0.000 0.989 158 G CA 0.016 45.079 45.100 -0.061 0.000 0.676 158 G HN 0.451 nan 8.290 nan 0.000 0.522 159 V N 0.424 120.297 119.914 -0.069 0.000 2.481 159 V HA 0.781 4.900 4.120 -0.000 0.000 0.286 159 V C 0.230 176.318 176.094 -0.011 0.000 1.042 159 V CA -0.728 61.532 62.300 -0.067 0.000 0.928 159 V CB 1.787 33.631 31.823 0.035 0.000 0.986 159 V HN 0.313 nan 8.190 nan 0.000 0.462 160 L N 5.018 126.227 121.223 -0.024 0.000 2.406 160 L HA 0.618 4.958 4.340 -0.000 0.000 0.272 160 L C -0.534 176.298 176.870 -0.064 0.000 0.980 160 L CA -0.015 54.810 54.840 -0.025 0.000 0.831 160 L CB 1.891 43.925 42.059 -0.042 0.000 1.253 160 L HN 0.586 nan 8.230 nan 0.000 0.406 161 N N 1.900 120.521 118.700 -0.130 0.000 2.314 161 N HA 0.631 5.371 4.740 -0.000 0.000 0.304 161 N C -1.375 173.721 175.510 -0.691 0.000 1.073 161 N CA -0.494 52.297 53.050 -0.433 0.000 0.822 161 N CB 2.287 40.476 38.487 -0.497 0.000 1.280 161 N HN 0.426 nan 8.380 nan 0.000 0.489 162 S N 0.991 116.211 115.700 -0.800 0.000 2.540 162 S HA 0.676 5.146 4.470 -0.000 0.000 0.275 162 S C -1.740 172.567 174.600 -0.489 0.000 1.123 162 S CA -0.722 57.177 58.200 -0.502 0.000 0.907 162 S CB 0.770 63.902 63.200 -0.114 0.000 1.081 162 S HN 0.409 nan 8.310 nan 0.000 0.476 163 W N 2.792 124.171 121.300 0.133 0.000 2.736 163 W HA 0.379 5.038 4.660 -0.000 0.000 0.335 163 W C 0.235 176.829 176.519 0.126 0.000 1.059 163 W CA -0.868 56.569 57.345 0.154 0.000 1.226 163 W CB 1.584 31.139 29.460 0.158 0.000 1.416 163 W HN 0.756 nan 8.180 nan 0.000 0.505 164 T N -1.234 113.507 114.554 0.312 0.000 2.899 164 T HA 0.233 4.583 4.350 -0.000 0.000 0.284 164 T C -0.036 174.800 174.700 0.226 0.000 1.004 164 T CA -0.595 61.621 62.100 0.193 0.000 1.043 164 T CB 1.551 70.470 68.868 0.085 0.000 1.013 164 T HN 0.113 nan 8.240 nan 0.000 0.518 165 D N 0.541 121.026 120.400 0.142 0.000 2.384 165 D HA 0.139 4.778 4.640 -0.000 0.000 0.244 165 D C 0.382 176.663 176.300 -0.032 0.000 1.251 165 D CA -0.304 53.772 54.000 0.127 0.000 0.961 165 D CB 0.284 41.129 40.800 0.076 0.000 1.116 165 D HN 0.671 nan 8.370 nan 0.000 0.484 166 Q N 0.763 120.472 119.800 -0.151 0.000 2.286 166 Q HA -0.052 4.288 4.340 -0.000 0.000 0.290 166 Q C -0.192 175.618 176.000 -0.317 0.000 1.049 166 Q CA 0.156 55.629 55.803 -0.550 0.000 0.923 166 Q CB 0.523 28.995 28.738 -0.442 0.000 1.183 166 Q HN 0.329 nan 8.270 nan 0.000 0.383 167 D N 1.405 121.599 120.400 -0.343 0.000 2.443 167 D HA -0.057 4.583 4.640 -0.000 0.000 0.239 167 D C 0.636 176.827 176.300 -0.181 0.000 1.136 167 D CA 0.402 54.275 54.000 -0.212 0.000 0.879 167 D CB 1.023 41.705 40.800 -0.197 0.000 1.195 167 D HN 0.724 nan 8.370 nan 0.000 0.443 168 S N 3.384 119.007 115.700 -0.128 0.000 2.453 168 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 168 S C 1.299 175.834 174.600 -0.109 0.000 1.005 168 S CA 0.467 58.602 58.200 -0.109 0.000 0.949 168 S CB 0.285 63.441 63.200 -0.074 0.000 0.774 168 S HN 0.408 nan 8.310 nan 0.000 0.510 169 K N 1.663 121.998 120.400 -0.108 0.000 2.172 169 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 169 K C 0.944 177.480 176.600 -0.107 0.000 1.040 169 K CA 1.348 57.579 56.287 -0.093 0.000 0.974 169 K CB -0.350 32.104 32.500 -0.076 0.000 0.857 169 K HN 0.638 nan 8.250 nan 0.000 0.464 170 D N -0.642 119.684 120.400 -0.123 0.000 2.479 170 D HA 0.099 4.738 4.640 -0.000 0.000 0.218 170 D C -0.282 175.914 176.300 -0.173 0.000 1.177 170 D CA -0.110 53.813 54.000 -0.128 0.000 0.830 170 D CB 0.433 41.174 40.800 -0.098 0.000 1.014 170 D HN -0.138 nan 8.370 nan 0.000 0.503 171 S N -0.436 115.136 115.700 -0.213 0.000 3.445 171 S HA -0.186 4.284 4.470 -0.000 0.000 0.319 171 S C 0.621 175.039 174.600 -0.302 0.000 1.209 171 S CA 1.203 59.237 58.200 -0.277 0.000 0.934 171 S CB -2.341 60.690 63.200 -0.282 0.000 0.999 171 S HN 0.826 nan 8.310 nan 0.000 0.582 172 T N -1.265 113.124 114.554 -0.274 0.000 2.862 172 T HA 0.713 5.063 4.350 -0.000 0.000 0.276 172 T C -0.291 174.111 174.700 -0.496 0.000 0.974 172 T CA -0.578 61.391 62.100 -0.217 0.000 0.966 172 T CB 0.855 69.650 68.868 -0.122 0.000 1.072 172 T HN 0.168 nan 8.240 nan 0.000 0.538 173 Y N -0.682 119.393 120.300 -0.376 0.000 2.468 173 Y HA 0.630 5.180 4.550 -0.000 0.000 0.342 173 Y C 0.449 175.771 175.900 -0.965 0.000 1.021 173 Y CA -0.813 56.940 58.100 -0.577 0.000 1.079 173 Y CB 2.574 40.692 38.460 -0.570 0.000 1.226 173 Y HN 0.720 nan 8.280 nan 0.000 0.460 174 S N 3.172 118.709 115.700 -0.272 0.000 2.568 174 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 174 S C -1.190 173.561 174.600 0.252 0.000 1.089 174 S CA -0.867 57.312 58.200 -0.035 0.000 0.945 174 S CB 1.735 64.939 63.200 0.006 0.000 1.077 174 S HN 0.669 nan 8.310 nan 0.000 0.485 175 M N 2.085 121.920 119.600 0.392 0.000 2.518 175 M HA 0.592 5.072 4.480 -0.000 0.000 0.300 175 M C -1.359 175.037 176.300 0.160 0.000 1.175 175 M CA -0.395 55.028 55.300 0.206 0.000 0.890 175 M CB 2.088 34.830 32.600 0.236 0.000 1.710 175 M HN 0.637 nan 8.290 nan 0.000 0.453 176 S N 1.982 117.685 115.700 0.005 0.000 2.532 176 S HA 0.671 5.141 4.470 -0.000 0.000 0.299 176 S C -1.445 173.091 174.600 -0.107 0.000 1.105 176 S CA -0.434 57.797 58.200 0.052 0.000 1.018 176 S CB 1.768 65.074 63.200 0.177 0.000 1.021 176 S HN 0.719 nan 8.310 nan 0.000 0.483 177 S N 2.849 118.525 115.700 -0.041 0.000 2.532 177 S HA 0.723 5.193 4.470 -0.000 0.000 0.299 177 S C -1.123 173.588 174.600 0.185 0.000 1.105 177 S CA -0.373 57.880 58.200 0.088 0.000 1.018 177 S CB 1.390 64.728 63.200 0.230 0.000 1.021 177 S HN 0.763 nan 8.310 nan 0.000 0.483 178 T N 4.750 119.344 114.554 0.066 0.000 2.809 178 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 178 T C -1.065 173.477 174.700 -0.263 0.000 0.992 178 T CA -0.388 61.666 62.100 -0.077 0.000 0.957 178 T CB 1.035 69.836 68.868 -0.112 0.000 0.942 178 T HN 0.488 nan 8.240 nan 0.000 0.439 179 L N 4.570 125.421 121.223 -0.619 0.000 2.255 179 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 179 L C -0.210 176.402 176.870 -0.430 0.000 1.046 179 L CA 0.212 54.590 54.840 -0.769 0.000 0.816 179 L CB 0.462 41.637 42.059 -1.474 0.000 1.197 179 L HN 0.573 nan 8.230 nan 0.000 0.427 180 T N 7.096 121.486 114.554 -0.273 0.000 2.771 180 T HA 0.677 5.027 4.350 -0.000 0.000 0.281 180 T C -0.352 174.270 174.700 -0.130 0.000 0.982 180 T CA -0.430 61.559 62.100 -0.185 0.000 0.978 180 T CB 0.846 69.633 68.868 -0.135 0.000 0.930 180 T HN 0.633 nan 8.240 nan 0.000 0.447 181 L N 0.198 121.364 121.223 -0.095 0.000 2.403 181 L HA 0.844 5.184 4.340 -0.000 0.000 0.253 181 L C 0.125 176.993 176.870 -0.002 0.000 1.045 181 L CA -1.394 53.430 54.840 -0.027 0.000 0.845 181 L CB 1.614 43.687 42.059 0.023 0.000 1.447 181 L HN 0.592 nan 8.230 nan 0.000 0.411 182 T N -2.176 112.396 114.554 0.030 0.000 2.932 182 T HA 0.084 4.434 4.350 -0.000 0.000 0.312 182 T C 0.899 175.648 174.700 0.082 0.000 1.071 182 T CA 0.008 62.131 62.100 0.038 0.000 1.128 182 T CB 1.042 69.936 68.868 0.043 0.000 0.984 182 T HN 0.920 nan 8.240 nan 0.000 0.549 183 K N 1.093 121.530 120.400 0.063 0.000 2.103 183 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 183 K C 1.644 178.338 176.600 0.157 0.000 1.048 183 K CA 2.026 58.380 56.287 0.112 0.000 0.930 183 K CB -0.378 32.158 32.500 0.061 0.000 0.716 183 K HN 0.816 nan 8.250 nan 0.000 0.444 184 D N 0.699 121.161 120.400 0.104 0.000 2.104 184 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 184 D C 1.831 178.195 176.300 0.107 0.000 0.994 184 D CA 1.458 55.509 54.000 0.086 0.000 0.830 184 D CB 0.068 40.902 40.800 0.057 0.000 0.959 184 D HN 0.382 nan 8.370 nan 0.000 0.452 185 E N -1.712 118.573 120.200 0.141 0.000 2.152 185 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 185 E C 1.920 178.696 176.600 0.294 0.000 0.983 185 E CA 0.374 56.889 56.400 0.192 0.000 0.818 185 E CB -0.256 29.555 29.700 0.186 0.000 0.758 185 E HN 0.419 nan 8.360 nan 0.000 0.467 186 Y N 1.792 122.197 120.300 0.176 0.000 2.165 186 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 186 Y C 1.434 177.479 175.900 0.242 0.000 1.155 186 Y CA 1.932 60.167 58.100 0.225 0.000 1.164 186 Y CB 0.070 38.570 38.460 0.066 0.000 0.978 186 Y HN 0.040 nan 8.280 nan 0.000 0.513 187 E N -0.304 119.940 120.200 0.074 0.000 2.511 187 E HA -0.044 4.305 4.350 -0.000 0.000 0.196 187 E C 1.489 178.054 176.600 -0.059 0.000 1.066 187 E CA -0.079 56.301 56.400 -0.033 0.000 0.871 187 E CB 0.107 29.838 29.700 0.053 0.000 0.863 187 E HN 0.375 nan 8.360 nan 0.000 0.520 188 R N 0.234 120.695 120.500 -0.065 0.000 2.334 188 R HA 0.148 4.488 4.340 -0.000 0.000 0.216 188 R C 0.289 176.277 176.300 -0.519 0.000 0.905 188 R CA 0.373 56.322 56.100 -0.251 0.000 1.064 188 R CB 0.428 30.561 30.300 -0.279 0.000 1.046 188 R HN 0.236 nan 8.270 nan 0.000 0.508 189 H N -1.158 117.871 119.070 -0.068 0.000 2.865 189 H HA 0.219 4.775 4.556 -0.000 0.000 0.372 189 H C 0.270 175.527 175.328 -0.118 0.000 1.173 189 H CA -0.628 55.337 56.048 -0.138 0.000 1.147 189 H CB 2.318 31.921 29.762 -0.266 0.000 1.805 189 H HN -0.107 nan 8.280 nan 0.000 0.553 190 N N 0.463 119.141 118.700 -0.035 0.000 2.511 190 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 190 N C 0.205 175.675 175.510 -0.067 0.000 1.037 190 N CA 0.291 53.331 53.050 -0.017 0.000 0.895 190 N CB 0.630 39.101 38.487 -0.027 0.000 1.149 190 N HN 0.340 nan 8.380 nan 0.000 0.437 191 S N 0.031 115.592 115.700 -0.232 0.000 2.475 191 S HA 0.355 4.824 4.470 -0.000 0.000 0.281 191 S C -1.481 172.785 174.600 -0.557 0.000 1.198 191 S CA -0.529 57.503 58.200 -0.280 0.000 1.063 191 S CB 0.040 63.128 63.200 -0.188 0.000 0.972 191 S HN 0.192 nan 8.310 nan 0.000 0.486 192 Y N 2.497 122.511 120.300 -0.477 0.000 2.376 192 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 192 Y C 0.556 176.320 175.900 -0.227 0.000 0.965 192 Y CA -0.630 57.249 58.100 -0.368 0.000 1.078 192 Y CB 2.436 40.554 38.460 -0.570 0.000 1.193 192 Y HN 0.530 nan 8.280 nan 0.000 0.452 193 T N 1.949 116.563 114.554 0.099 0.000 2.900 193 T HA 0.392 4.742 4.350 -0.000 0.000 0.295 193 T C -1.542 173.108 174.700 -0.083 0.000 1.044 193 T CA -0.640 61.467 62.100 0.012 0.000 0.995 193 T CB 1.504 70.345 68.868 -0.044 0.000 1.072 193 T HN 0.720 nan 8.240 nan 0.000 0.473 194 c N 3.515 121.961 118.600 -0.256 0.000 2.356 194 c HA 0.533 5.103 4.570 -0.000 0.000 0.324 194 c C -0.527 173.353 174.090 -0.350 0.000 1.167 194 c CA -0.471 55.504 56.329 -0.591 0.000 1.420 194 c CB -0.841 41.276 42.510 -0.654 0.000 2.036 194 c HN 0.923 nan 8.230 nan 0.000 0.435 195 E N 3.834 123.844 120.200 -0.318 0.000 2.133 195 E HA 0.579 4.929 4.350 -0.000 0.000 0.274 195 E C -0.411 176.083 176.600 -0.177 0.000 0.930 195 E CA -0.209 56.078 56.400 -0.188 0.000 0.770 195 E CB 1.851 31.475 29.700 -0.127 0.000 1.104 195 E HN 0.802 nan 8.360 nan 0.000 0.403 196 A N 3.127 125.865 122.820 -0.136 0.000 2.258 196 A HA 0.404 4.724 4.320 -0.000 0.000 0.316 196 A C -0.215 177.323 177.584 -0.076 0.000 1.279 196 A CA -0.542 51.422 52.037 -0.121 0.000 0.876 196 A CB 0.934 19.852 19.000 -0.135 0.000 1.170 196 A HN 0.471 nan 8.150 nan 0.000 0.520 197 T N 3.455 117.974 114.554 -0.059 0.000 2.767 197 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 197 T C -0.546 174.157 174.700 0.006 0.000 0.973 197 T CA 0.083 62.167 62.100 -0.027 0.000 0.996 197 T CB 0.086 68.936 68.868 -0.031 0.000 0.927 197 T HN 0.718 nan 8.240 nan 0.000 0.456 198 H N 2.083 121.091 119.070 -0.103 0.000 3.012 198 H HA 0.236 4.792 4.556 -0.000 0.000 0.367 198 H C 0.664 175.958 175.328 -0.057 0.000 1.211 198 H CA -0.701 55.279 56.048 -0.112 0.000 1.139 198 H CB 1.784 31.449 29.762 -0.162 0.000 1.838 198 H HN 0.631 nan 8.280 nan 0.000 0.550 199 K N 0.455 120.498 120.400 -0.595 0.000 2.280 199 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 199 K C 1.061 177.594 176.600 -0.112 0.000 1.047 199 K CA 1.976 58.081 56.287 -0.304 0.000 0.942 199 K CB -0.175 32.137 32.500 -0.314 0.000 0.739 199 K HN 0.476 nan 8.250 nan 0.000 0.457 200 T N -2.173 112.404 114.554 0.037 0.000 3.098 200 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 200 T C 0.668 175.425 174.700 0.095 0.000 1.145 200 T CA 0.293 62.486 62.100 0.155 0.000 1.092 200 T CB 0.004 69.052 68.868 0.301 0.000 0.908 200 T HN 0.181 nan 8.240 nan 0.000 0.526 201 S N 0.026 115.763 115.700 0.062 0.000 2.537 201 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 201 S C 0.889 175.494 174.600 0.008 0.000 1.142 201 S CA -0.225 57.995 58.200 0.034 0.000 0.870 201 S CB 1.698 64.921 63.200 0.038 0.000 1.112 201 S HN 0.358 nan 8.310 nan 0.000 0.466 202 T N 0.227 114.783 114.554 0.003 0.000 3.088 202 T HA 0.196 4.546 4.350 -0.000 0.000 0.259 202 T C 0.756 175.452 174.700 -0.007 0.000 1.122 202 T CA 0.559 62.655 62.100 -0.006 0.000 1.095 202 T CB -0.381 68.484 68.868 -0.005 0.000 0.930 202 T HN 0.708 nan 8.240 nan 0.000 0.508 203 S N 1.672 117.370 115.700 -0.004 0.000 2.536 203 S HA 0.710 5.180 4.470 -0.000 0.000 0.298 203 S C -3.136 171.458 174.600 -0.009 0.000 1.083 203 S CA -1.755 56.440 58.200 -0.008 0.000 0.995 203 S CB 2.025 65.221 63.200 -0.007 0.000 1.058 203 S HN 0.090 nan 8.310 nan 0.000 0.488 204 P HA 0.393 nan 4.420 nan 0.000 0.277 204 P C -0.820 176.463 177.300 -0.028 0.000 1.240 204 P CA -0.603 62.481 63.100 -0.027 0.000 0.798 204 P CB 0.457 32.133 31.700 -0.040 0.000 0.979 205 I N 1.594 122.143 120.570 -0.036 0.000 2.322 205 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 205 I C 0.164 176.248 176.117 -0.056 0.000 1.060 205 I CA -0.640 60.638 61.300 -0.036 0.000 1.309 205 I CB 0.864 38.844 38.000 -0.033 0.000 1.415 205 I HN -0.024 nan 8.210 nan 0.000 0.492 206 V N 7.551 127.437 119.914 -0.047 0.000 2.427 206 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 206 V C 0.118 176.185 176.094 -0.045 0.000 1.034 206 V CA -0.705 61.561 62.300 -0.058 0.000 0.893 206 V CB 1.542 33.337 31.823 -0.046 0.000 0.982 206 V HN 0.549 nan 8.190 nan 0.000 0.452 207 K N 2.935 123.301 120.400 -0.056 0.000 2.426 207 K HA 0.716 5.036 4.320 -0.000 0.000 0.254 207 K C -0.941 175.664 176.600 0.009 0.000 0.936 207 K CA -0.353 55.921 56.287 -0.021 0.000 0.801 207 K CB 2.300 34.785 32.500 -0.025 0.000 1.139 207 K HN 0.680 nan 8.250 nan 0.000 0.424 208 S N 1.638 117.367 115.700 0.048 0.000 2.632 208 S HA 0.781 5.251 4.470 -0.000 0.000 0.289 208 S C -1.165 173.550 174.600 0.191 0.000 1.115 208 S CA -0.823 57.416 58.200 0.065 0.000 0.889 208 S CB 1.153 64.350 63.200 -0.005 0.000 1.116 208 S HN 0.502 nan 8.310 nan 0.000 0.486 209 F N -0.411 119.605 119.950 0.109 0.000 2.613 209 F HA 0.705 5.232 4.527 -0.000 0.000 0.310 209 F C -1.052 174.836 175.800 0.148 0.000 1.085 209 F CA -1.012 57.049 58.000 0.102 0.000 0.945 209 F CB 1.013 40.069 39.000 0.092 0.000 1.298 209 F HN 0.274 nan 8.300 nan 0.000 0.455 210 N N 2.007 120.842 118.700 0.225 0.000 2.421 210 N HA 0.311 5.050 4.740 -0.000 0.000 0.285 210 N C -0.861 174.838 175.510 0.315 0.000 1.027 210 N CA -0.693 52.446 53.050 0.148 0.000 0.918 210 N CB 1.986 40.524 38.487 0.086 0.000 1.152 210 N HN 0.731 nan 8.380 nan 0.000 0.485 211 R N 1.827 122.495 120.500 0.281 0.000 2.570 211 R HA -0.031 4.309 4.340 -0.000 0.000 0.277 211 R C -0.449 175.955 176.300 0.174 0.000 1.039 211 R CA 0.050 56.327 56.100 0.295 0.000 1.065 211 R CB -0.040 30.340 30.300 0.134 0.000 0.964 211 R HN 0.517 nan 8.270 nan 0.000 0.428 212 N N 2.907 121.704 118.700 0.162 0.000 2.573 212 N HA -0.205 4.535 4.740 -0.000 0.000 0.280 212 N C -1.300 174.262 175.510 0.087 0.000 1.187 212 N CA 1.261 54.371 53.050 0.101 0.000 0.717 212 N CB -0.576 37.954 38.487 0.071 0.000 0.899 212 N HN 0.740 nan 8.380 nan 0.000 0.546 213 E N 0.402 120.656 120.200 0.091 0.000 3.011 213 E HA 0.346 4.696 4.350 -0.000 0.000 0.315 213 E C -1.191 175.444 176.600 0.059 0.000 1.176 213 E CA -0.400 56.045 56.400 0.075 0.000 0.819 213 E CB 0.154 29.909 29.700 0.093 0.000 1.508 213 E HN 0.483 nan 8.360 nan 0.000 0.381 214 C N 0.000 119.325 119.300 0.042 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.036 59.018 0.031 0.000 1.963 214 C CB 0.000 27.755 27.740 0.024 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568