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 2vdr_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 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.197 121.760 120.570 -0.011 0.000 2.396 2 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 2 I C 0.067 176.167 176.117 -0.027 0.000 1.056 2 I CA -0.589 60.691 61.300 -0.032 0.000 1.365 2 I CB 0.602 38.564 38.000 -0.063 0.000 1.407 2 I HN 0.140 nan 8.210 nan 0.000 0.509 3 L N 8.649 129.862 121.223 -0.017 0.000 2.290 3 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 3 L C -0.232 176.630 176.870 -0.013 0.000 1.078 3 L CA 0.208 55.051 54.840 0.005 0.000 0.815 3 L CB 0.622 42.700 42.059 0.031 0.000 1.162 3 L HN 0.460 nan 8.230 nan 0.000 0.435 4 M N 4.623 124.223 119.600 0.000 0.000 2.061 4 M HA 0.311 4.790 4.480 -0.000 0.000 0.346 4 M C -0.382 175.956 176.300 0.063 0.000 1.112 4 M CA -0.138 55.159 55.300 -0.005 0.000 1.021 4 M CB 0.746 33.319 32.600 -0.044 0.000 1.530 4 M HN 0.500 nan 8.290 nan 0.000 0.437 5 T N 3.384 117.999 114.554 0.101 0.000 2.770 5 T HA 0.381 4.731 4.350 -0.000 0.000 0.297 5 T C -0.071 174.719 174.700 0.149 0.000 0.997 5 T CA -0.441 61.740 62.100 0.135 0.000 0.949 5 T CB 1.334 70.303 68.868 0.170 0.000 0.941 5 T HN 0.539 nan 8.240 nan 0.000 0.457 6 Q N 2.181 122.064 119.800 0.138 0.000 2.256 6 Q HA 0.626 4.966 4.340 -0.000 0.000 0.257 6 Q C -1.042 175.038 176.000 0.134 0.000 0.936 6 Q CA -0.509 55.392 55.803 0.163 0.000 0.903 6 Q CB 0.932 29.773 28.738 0.171 0.000 1.263 6 Q HN 0.649 nan 8.270 nan 0.000 0.440 7 S N 4.091 119.875 115.700 0.139 0.000 2.546 7 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 7 S C -2.654 171.993 174.600 0.079 0.000 1.121 7 S CA -1.063 57.191 58.200 0.091 0.000 0.887 7 S CB 1.903 65.144 63.200 0.069 0.000 1.094 7 S HN 0.575 nan 8.310 nan 0.000 0.474 8 P HA 0.263 nan 4.420 nan 0.000 0.277 8 P C 0.611 177.941 177.300 0.050 0.000 1.271 8 P CA -0.529 62.597 63.100 0.043 0.000 0.795 8 P CB 0.543 32.261 31.700 0.030 0.000 1.101 9 S N -1.126 114.598 115.700 0.040 0.000 2.461 9 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 9 S C 0.838 175.459 174.600 0.035 0.000 1.005 9 S CA 0.662 58.883 58.200 0.036 0.000 0.942 9 S CB -0.727 62.489 63.200 0.027 0.000 0.776 9 S HN 0.755 nan 8.310 nan 0.000 0.514 10 S N 0.516 116.239 115.700 0.038 0.000 2.588 10 S HA 0.733 5.203 4.470 -0.000 0.000 0.269 10 S C -0.955 173.681 174.600 0.060 0.000 1.157 10 S CA -1.101 57.132 58.200 0.056 0.000 0.824 10 S CB 1.532 64.764 63.200 0.053 0.000 1.126 10 S HN 0.681 nan 8.310 nan 0.000 0.464 11 M N 0.158 119.811 119.600 0.087 0.000 2.470 11 M HA 0.698 5.178 4.480 -0.000 0.000 0.285 11 M C -1.611 174.776 176.300 0.146 0.000 1.213 11 M CA -0.625 54.729 55.300 0.090 0.000 0.901 11 M CB 2.232 34.867 32.600 0.059 0.000 1.718 11 M HN 0.415 nan 8.290 nan 0.000 0.469 12 S N 2.575 118.367 115.700 0.153 0.000 2.448 12 S HA 0.722 5.192 4.470 -0.000 0.000 0.320 12 S C -0.234 174.481 174.600 0.192 0.000 1.071 12 S CA -0.678 57.651 58.200 0.215 0.000 1.113 12 S CB 0.922 64.273 63.200 0.251 0.000 0.972 12 S HN 0.656 nan 8.310 nan 0.000 0.465 13 V N 0.727 120.793 119.914 0.252 0.000 3.167 13 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 13 V C -0.271 176.006 176.094 0.305 0.000 1.207 13 V CA -0.893 61.535 62.300 0.214 0.000 1.059 13 V CB 1.837 33.739 31.823 0.133 0.000 1.079 13 V HN 0.578 nan 8.190 nan 0.000 0.446 14 S N 0.677 116.508 115.700 0.218 0.000 2.648 14 S HA 0.751 5.221 4.470 -0.000 0.000 0.305 14 S C -0.414 174.332 174.600 0.243 0.000 1.094 14 S CA -0.768 57.559 58.200 0.212 0.000 0.983 14 S CB 1.517 64.771 63.200 0.090 0.000 1.101 14 S HN 0.753 nan 8.310 nan 0.000 0.514 15 L N 1.824 123.187 121.223 0.234 0.000 2.525 15 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 15 L C 1.547 178.455 176.870 0.062 0.000 1.218 15 L CA 0.841 55.782 54.840 0.167 0.000 0.878 15 L CB -0.264 41.874 42.059 0.133 0.000 1.127 15 L HN 1.113 nan 8.230 nan 0.000 0.492 16 G N 1.379 110.187 108.800 0.014 0.000 2.199 16 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 16 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 16 G C 0.122 174.998 174.900 -0.039 0.000 0.982 16 G CA -0.064 45.026 45.100 -0.018 0.000 0.632 16 G HN 0.624 nan 8.290 nan 0.000 0.529 17 D N 0.917 121.295 120.400 -0.037 0.000 2.382 17 D HA 0.513 5.153 4.640 -0.000 0.000 0.240 17 D C 0.517 176.755 176.300 -0.104 0.000 1.146 17 D CA 0.744 54.712 54.000 -0.055 0.000 0.897 17 D CB 0.815 41.593 40.800 -0.036 0.000 1.197 17 D HN 0.069 nan 8.370 nan 0.000 0.432 18 T N 0.748 115.241 114.554 -0.102 0.000 2.771 18 T HA 0.529 4.879 4.350 -0.000 0.000 0.281 18 T C -0.257 174.363 174.700 -0.134 0.000 0.982 18 T CA -0.683 61.336 62.100 -0.134 0.000 0.978 18 T CB 0.815 69.615 68.868 -0.112 0.000 0.930 18 T HN 0.230 nan 8.240 nan 0.000 0.447 19 V N 0.845 120.651 119.914 -0.179 0.000 2.962 19 V HA 0.929 5.049 4.120 -0.000 0.000 0.313 19 V C -0.494 175.480 176.094 -0.201 0.000 1.099 19 V CA -0.761 61.439 62.300 -0.167 0.000 0.971 19 V CB 2.366 34.086 31.823 -0.172 0.000 1.028 19 V HN 0.722 nan 8.190 nan 0.000 0.430 20 S N 3.064 118.665 115.700 -0.164 0.000 2.513 20 S HA 0.791 5.261 4.470 -0.000 0.000 0.299 20 S C -0.622 173.883 174.600 -0.158 0.000 1.087 20 S CA -0.518 57.573 58.200 -0.182 0.000 1.012 20 S CB 1.402 64.524 63.200 -0.130 0.000 1.044 20 S HN 0.729 nan 8.310 nan 0.000 0.485 21 I N 2.756 123.197 120.570 -0.215 0.000 2.404 21 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 21 I C 0.464 176.570 176.117 -0.019 0.000 0.992 21 I CA -0.517 60.712 61.300 -0.118 0.000 1.149 21 I CB 2.084 39.982 38.000 -0.170 0.000 1.315 21 I HN 0.623 nan 8.210 nan 0.000 0.446 22 T N 1.946 116.579 114.554 0.132 0.000 2.943 22 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 22 T C -0.673 174.263 174.700 0.394 0.000 1.015 22 T CA -0.711 61.533 62.100 0.241 0.000 1.042 22 T CB 1.866 70.820 68.868 0.143 0.000 1.055 22 T HN 0.664 nan 8.240 nan 0.000 0.500 23 c N 2.469 121.322 118.600 0.422 0.000 2.481 23 c HA 0.692 5.261 4.570 -0.000 0.000 0.324 23 c C -1.073 173.177 174.090 0.267 0.000 1.170 23 c CA -0.560 55.946 56.329 0.296 0.000 1.361 23 c CB -0.143 42.447 42.510 0.134 0.000 1.977 23 c HN 1.200 nan 8.230 nan 0.000 0.459 24 H N 3.629 122.766 119.070 0.112 0.000 2.539 24 H HA 0.710 5.266 4.556 -0.000 0.000 0.332 24 H C -0.127 175.236 175.328 0.058 0.000 1.031 24 H CA 0.372 56.471 56.048 0.084 0.000 1.206 24 H CB 1.490 31.286 29.762 0.056 0.000 1.446 24 H HN 0.951 nan 8.280 nan 0.000 0.496 25 A N 2.871 125.419 122.820 -0.452 0.000 2.293 25 A HA 0.346 4.666 4.320 -0.000 0.000 0.302 25 A C 1.141 178.420 177.584 -0.508 0.000 1.119 25 A CA -0.093 51.737 52.037 -0.345 0.000 0.823 25 A CB 0.406 19.296 19.000 -0.182 0.000 1.097 25 A HN 0.954 nan 8.150 nan 0.000 0.491 26 S N 0.236 115.800 115.700 -0.228 0.000 2.555 26 S HA 0.066 4.536 4.470 -0.000 0.000 0.230 26 S C 0.526 175.075 174.600 -0.084 0.000 0.978 26 S CA 0.816 58.949 58.200 -0.112 0.000 0.934 26 S CB -0.534 62.651 63.200 -0.025 0.000 0.766 26 S HN 0.931 nan 8.310 nan 0.000 0.533 27 Q N -0.968 118.768 119.800 -0.107 0.000 2.590 27 Q HA 0.598 4.938 4.340 -0.000 0.000 0.295 27 Q C -0.281 175.681 176.000 -0.063 0.000 0.973 27 Q CA -1.090 54.675 55.803 -0.064 0.000 0.768 27 Q CB 0.533 29.250 28.738 -0.036 0.000 1.479 27 Q HN 0.108 nan 8.270 nan 0.000 0.419 28 G N 1.085 109.868 108.800 -0.029 0.000 2.265 28 G HA2 0.324 4.284 3.960 -0.000 0.000 0.240 28 G HA3 0.324 4.284 3.960 -0.000 0.000 0.240 28 G C 0.476 175.370 174.900 -0.011 0.000 1.270 28 G CA -0.103 44.995 45.100 -0.004 0.000 0.901 28 G HN 0.711 nan 8.290 nan 0.000 0.507 29 I N 0.011 120.585 120.570 0.007 0.000 3.947 29 I HA 0.228 4.398 4.170 -0.000 0.000 0.327 29 I C 1.082 177.165 176.117 -0.056 0.000 1.519 29 I CA 0.128 61.386 61.300 -0.070 0.000 1.122 29 I CB 0.219 38.103 38.000 -0.193 0.000 1.146 29 I HN 0.547 nan 8.210 nan 0.000 0.442 30 S N 0.256 115.980 115.700 0.041 0.000 3.317 30 S HA -0.309 4.160 4.470 -0.000 0.000 0.358 30 S C 0.676 175.268 174.600 -0.014 0.000 0.945 30 S CA 0.635 58.867 58.200 0.053 0.000 1.279 30 S CB -2.491 60.743 63.200 0.056 0.000 0.905 30 S HN 0.952 nan 8.310 nan 0.000 0.507 31 S N -1.043 114.613 115.700 -0.073 0.000 3.084 31 S HA -0.186 4.284 4.470 -0.000 0.000 0.277 31 S C 0.205 174.535 174.600 -0.450 0.000 1.295 31 S CA 0.902 58.895 58.200 -0.345 0.000 1.170 31 S CB -1.530 61.361 63.200 -0.514 0.000 1.412 31 S HN 0.939 nan 8.310 nan 0.000 0.669 32 N N 1.320 119.794 118.700 -0.377 0.000 3.178 32 N HA 0.411 5.151 4.740 -0.000 0.000 0.300 32 N C -0.442 174.374 175.510 -1.156 0.000 1.242 32 N CA 0.316 53.017 53.050 -0.582 0.000 1.192 32 N CB 0.119 38.362 38.487 -0.407 0.000 1.463 32 N HN 0.668 nan 8.380 nan 0.000 0.539 33 I N -0.714 119.296 120.570 -0.933 0.000 2.619 33 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 33 I C -0.460 175.408 176.117 -0.415 0.000 1.100 33 I CA -0.790 60.012 61.300 -0.830 0.000 1.043 33 I CB 1.882 39.330 38.000 -0.921 0.000 1.239 33 I HN 0.149 nan 8.210 nan 0.000 0.420 34 G N 5.087 113.724 108.800 -0.272 0.000 2.454 34 G HA2 0.581 4.540 3.960 -0.000 0.000 0.329 34 G HA3 0.581 4.540 3.960 -0.000 0.000 0.329 34 G C -2.325 172.460 174.900 -0.193 0.000 1.177 34 G CA -0.493 44.609 45.100 0.004 0.000 0.951 34 G HN 0.616 nan 8.290 nan 0.000 0.485 35 W N 0.176 121.562 121.300 0.144 0.000 2.702 35 W HA 0.689 5.349 4.660 -0.000 0.000 0.331 35 W C -0.466 176.190 176.519 0.227 0.000 1.049 35 W CA -0.649 56.808 57.345 0.187 0.000 1.230 35 W CB 2.210 31.767 29.460 0.162 0.000 1.408 35 W HN 0.206 nan 8.180 nan 0.000 0.492 36 L N 2.082 123.646 121.223 0.568 0.000 2.371 36 L HA 0.552 4.892 4.340 -0.000 0.000 0.262 36 L C -0.448 176.718 176.870 0.495 0.000 1.006 36 L CA -1.148 53.982 54.840 0.484 0.000 0.818 36 L CB 2.256 44.613 42.059 0.497 0.000 1.354 36 L HN 0.363 nan 8.230 nan 0.000 0.415 37 Q N 2.285 122.262 119.800 0.296 0.000 2.356 37 Q HA 0.419 4.759 4.340 -0.000 0.000 0.270 37 Q C -1.566 174.369 176.000 -0.109 0.000 1.058 37 Q CA -0.638 55.142 55.803 -0.039 0.000 0.802 37 Q CB 2.504 31.161 28.738 -0.135 0.000 1.303 37 Q HN 0.617 nan 8.270 nan 0.000 0.444 38 Q N 3.737 123.366 119.800 -0.285 0.000 2.320 38 Q HA 0.347 4.686 4.340 -0.000 0.000 0.268 38 Q C -1.305 174.526 176.000 -0.282 0.000 1.023 38 Q CA -0.503 55.035 55.803 -0.441 0.000 0.744 38 Q CB 1.323 29.584 28.738 -0.796 0.000 1.246 38 Q HN 0.493 nan 8.270 nan 0.000 0.462 39 K N 3.532 123.809 120.400 -0.205 0.000 2.168 39 K HA 0.323 4.643 4.320 -0.000 0.000 0.258 39 K C -2.389 174.156 176.600 -0.090 0.000 1.010 39 K CA -1.740 54.480 56.287 -0.111 0.000 0.929 39 K CB 0.303 32.769 32.500 -0.057 0.000 0.998 39 K HN 0.434 nan 8.250 nan 0.000 0.479 40 P HA -0.066 nan 4.420 nan 0.000 0.261 40 P C 0.420 177.702 177.300 -0.030 0.000 1.183 40 P CA 0.899 63.987 63.100 -0.020 0.000 0.761 40 P CB 0.295 32.001 31.700 0.010 0.000 0.785 41 G N 1.342 110.122 108.800 -0.034 0.000 2.168 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 41 G C 0.302 175.174 174.900 -0.047 0.000 0.977 41 G CA 0.423 45.505 45.100 -0.030 0.000 0.659 41 G HN 0.502 nan 8.290 nan 0.000 0.533 42 K N -0.092 120.259 120.400 -0.082 0.000 2.303 42 K HA 0.824 5.144 4.320 -0.000 0.000 0.233 42 K C 0.850 177.361 176.600 -0.149 0.000 1.046 42 K CA -0.066 56.166 56.287 -0.091 0.000 0.895 42 K CB 1.218 33.667 32.500 -0.086 0.000 1.220 42 K HN 0.137 nan 8.250 nan 0.000 0.470 43 S N -0.576 115.059 115.700 -0.109 0.000 2.552 43 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 43 S C -0.594 173.877 174.600 -0.215 0.000 1.168 43 S CA -0.484 57.658 58.200 -0.096 0.000 1.026 43 S CB 0.059 63.282 63.200 0.038 0.000 1.120 43 S HN 0.249 nan 8.310 nan 0.000 0.514 44 F N 1.288 121.228 119.950 -0.017 0.000 2.397 44 F HA 0.542 5.069 4.527 -0.000 0.000 0.331 44 F C 0.553 176.357 175.800 0.007 0.000 1.090 44 F CA -0.526 57.472 58.000 -0.004 0.000 1.065 44 F CB 1.222 40.218 39.000 -0.008 0.000 1.184 44 F HN 0.230 nan 8.300 nan 0.000 0.499 45 M N 1.901 121.609 119.600 0.179 0.000 2.393 45 M HA 0.372 4.852 4.480 -0.000 0.000 0.316 45 M C 0.047 176.440 176.300 0.156 0.000 1.087 45 M CA -0.668 54.704 55.300 0.120 0.000 0.937 45 M CB 1.655 34.280 32.600 0.042 0.000 1.668 45 M HN 0.685 nan 8.290 nan 0.000 0.438 46 G N 2.376 111.256 108.800 0.134 0.000 2.380 46 G HA2 0.508 4.468 3.960 -0.000 0.000 0.262 46 G HA3 0.508 4.468 3.960 -0.000 0.000 0.262 46 G C 0.493 175.467 174.900 0.123 0.000 1.243 46 G CA -0.409 44.784 45.100 0.155 0.000 0.865 46 G HN 0.787 nan 8.290 nan 0.000 0.513 47 L N 2.091 123.407 121.223 0.155 0.000 2.347 47 L HA 0.367 4.706 4.340 -0.000 0.000 0.196 47 L C 0.447 177.409 176.870 0.153 0.000 1.072 47 L CA 0.423 55.301 54.840 0.063 0.000 0.817 47 L CB -0.056 42.010 42.059 0.011 0.000 1.029 47 L HN 0.313 nan 8.230 nan 0.000 0.478 48 I N -0.526 120.204 120.570 0.266 0.000 2.647 48 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 48 I C -1.110 175.205 176.117 0.330 0.000 1.078 48 I CA -0.653 60.801 61.300 0.256 0.000 1.048 48 I CB 1.921 40.117 38.000 0.327 0.000 1.239 48 I HN 0.019 nan 8.210 nan 0.000 0.421 49 Y N 3.129 123.546 120.300 0.196 0.000 2.536 49 Y HA 0.527 5.077 4.550 -0.000 0.000 0.347 49 Y C -0.061 176.011 175.900 0.285 0.000 1.000 49 Y CA -1.771 56.469 58.100 0.232 0.000 1.051 49 Y CB 0.550 39.115 38.460 0.174 0.000 1.259 49 Y HN 0.523 nan 8.280 nan 0.000 0.468 50 Y N 2.621 123.081 120.300 0.267 0.000 3.108 50 Y HA -0.136 4.413 4.550 -0.000 0.000 0.208 50 Y C 1.194 177.083 175.900 -0.019 0.000 1.245 50 Y CA 1.967 60.128 58.100 0.101 0.000 1.171 50 Y CB -1.020 37.543 38.460 0.171 0.000 1.331 50 Y HN 1.625 nan 8.280 nan 0.000 0.534 51 G N -0.649 108.081 108.800 -0.116 0.000 2.900 51 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.223 51 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.223 51 G C 1.025 175.945 174.900 0.032 0.000 1.293 51 G CA 1.215 46.257 45.100 -0.096 0.000 0.792 51 G HN 1.612 nan 8.290 nan 0.000 0.527 52 T N -2.339 112.183 114.554 -0.054 0.000 3.009 52 T HA 0.302 4.652 4.350 -0.000 0.000 0.267 52 T C 0.325 174.968 174.700 -0.095 0.000 0.942 52 T CA 0.537 62.614 62.100 -0.039 0.000 0.883 52 T CB 0.192 69.033 68.868 -0.045 0.000 1.192 52 T HN 0.421 nan 8.240 nan 0.000 0.524 53 N N 2.426 120.979 118.700 -0.245 0.000 2.430 53 N HA 0.360 5.099 4.740 -0.000 0.000 0.265 53 N C -0.920 174.387 175.510 -0.338 0.000 1.100 53 N CA -0.415 52.380 53.050 -0.426 0.000 0.961 53 N CB 1.381 39.281 38.487 -0.979 0.000 1.075 53 N HN 0.148 nan 8.380 nan 0.000 0.478 54 L N 2.469 123.636 121.223 -0.095 0.000 2.410 54 L HA 0.089 4.429 4.340 -0.000 0.000 0.273 54 L C 0.462 177.440 176.870 0.180 0.000 1.152 54 L CA -0.008 54.861 54.840 0.048 0.000 0.855 54 L CB 0.629 42.730 42.059 0.069 0.000 1.129 54 L HN 0.232 nan 8.230 nan 0.000 0.463 55 V N 3.246 123.309 119.914 0.248 0.000 2.763 55 V HA -0.046 4.074 4.120 -0.000 0.000 0.306 55 V C 0.198 176.389 176.094 0.161 0.000 1.059 55 V CA -0.565 61.898 62.300 0.271 0.000 1.138 55 V CB 0.371 32.308 31.823 0.190 0.000 0.940 55 V HN 0.655 nan 8.190 nan 0.000 0.489 56 D N 3.293 123.776 120.400 0.138 0.000 2.533 56 D HA 0.325 4.965 4.640 -0.000 0.000 0.236 56 D C 1.140 177.481 176.300 0.069 0.000 1.137 56 D CA 1.667 55.722 54.000 0.092 0.000 0.867 56 D CB 0.711 41.552 40.800 0.068 0.000 1.170 56 D HN 0.956 nan 8.370 nan 0.000 0.474 57 G N 1.014 109.852 108.800 0.063 0.000 2.241 57 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 57 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 57 G C 0.398 175.331 174.900 0.056 0.000 0.998 57 G CA 0.102 45.234 45.100 0.053 0.000 0.621 57 G HN 0.546 nan 8.290 nan 0.000 0.519 58 V N 3.310 123.257 119.914 0.056 0.000 2.637 58 V HA 0.404 4.524 4.120 -0.000 0.000 0.296 58 V C -1.132 175.030 176.094 0.112 0.000 1.046 58 V CA -0.922 61.403 62.300 0.042 0.000 1.066 58 V CB 1.074 32.891 31.823 -0.010 0.000 0.968 58 V HN 0.217 nan 8.190 nan 0.000 0.483 59 P HA 0.076 nan 4.420 nan 0.000 0.269 59 P C 0.783 178.226 177.300 0.239 0.000 1.215 59 P CA -0.057 63.177 63.100 0.224 0.000 0.780 59 P CB 0.469 32.341 31.700 0.287 0.000 0.898 60 S N 2.405 118.183 115.700 0.129 0.000 2.507 60 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 60 S C 1.441 176.069 174.600 0.047 0.000 0.988 60 S CA 0.394 58.644 58.200 0.085 0.000 0.944 60 S CB -0.712 62.514 63.200 0.044 0.000 0.762 60 S HN 0.549 nan 8.310 nan 0.000 0.526 61 R N -0.182 120.323 120.500 0.007 0.000 2.237 61 R HA 0.150 4.490 4.340 -0.000 0.000 0.219 61 R C -0.386 175.752 176.300 -0.270 0.000 1.080 61 R CA 0.307 56.314 56.100 -0.155 0.000 0.995 61 R CB -0.612 29.538 30.300 -0.249 0.000 0.875 61 R HN 0.407 nan 8.270 nan 0.000 0.462 62 F N 2.045 121.962 119.950 -0.056 0.000 2.410 62 F HA 0.286 4.813 4.527 -0.000 0.000 0.348 62 F C 0.518 176.269 175.800 -0.082 0.000 1.106 62 F CA -0.265 57.685 58.000 -0.083 0.000 1.163 62 F CB 1.576 40.553 39.000 -0.038 0.000 1.129 62 F HN 0.069 nan 8.300 nan 0.000 0.516 63 S N 1.273 116.992 115.700 0.032 0.000 2.556 63 S HA 0.882 5.352 4.470 -0.000 0.000 0.271 63 S C -0.722 173.834 174.600 -0.072 0.000 1.135 63 S CA -0.885 57.307 58.200 -0.013 0.000 0.858 63 S CB 1.636 64.812 63.200 -0.040 0.000 1.114 63 S HN 0.912 nan 8.310 nan 0.000 0.468 64 G N 0.438 109.218 108.800 -0.032 0.000 2.448 64 G HA2 0.756 4.716 3.960 -0.000 0.000 0.324 64 G HA3 0.756 4.716 3.960 -0.000 0.000 0.324 64 G C -0.584 174.333 174.900 0.029 0.000 1.203 64 G CA -0.453 44.643 45.100 -0.008 0.000 0.954 64 G HN 1.604 nan 8.290 nan 0.000 0.480 65 S N -0.721 115.026 115.700 0.078 0.000 2.656 65 S HA 0.959 5.429 4.470 -0.000 0.000 0.273 65 S C -0.046 174.626 174.600 0.120 0.000 1.168 65 S CA 0.034 58.271 58.200 0.063 0.000 0.817 65 S CB 1.639 64.836 63.200 -0.005 0.000 1.146 65 S HN 2.616 nan 8.310 nan 0.000 0.475 66 G N -0.045 108.746 108.800 -0.015 0.000 2.408 66 G HA2 0.464 4.424 3.960 -0.000 0.000 0.682 66 G HA3 0.464 4.424 3.960 -0.000 0.000 0.682 66 G C -0.545 174.135 174.900 -0.367 0.000 1.303 66 G CA 0.178 45.122 45.100 -0.260 0.000 0.966 66 G HN 2.386 nan 8.290 nan 0.000 0.560 67 S N -1.717 113.566 115.700 -0.694 0.000 2.636 67 S HA 0.945 5.415 4.470 -0.000 0.000 0.268 67 S C 1.259 175.594 174.600 -0.442 0.000 1.159 67 S CA 0.666 58.619 58.200 -0.411 0.000 0.815 67 S CB 1.136 64.241 63.200 -0.158 0.000 1.130 67 S HN 3.041 nan 8.310 nan 0.000 0.471 68 G N 1.591 110.322 108.800 -0.116 0.000 2.646 68 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.324 68 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.324 68 G C 0.936 175.848 174.900 0.021 0.000 1.195 68 G CA 1.422 46.495 45.100 -0.046 0.000 0.976 68 G HN 2.126 nan 8.290 nan 0.000 0.546 69 A N -0.312 122.476 122.820 -0.053 0.000 2.431 69 A HA 0.513 4.833 4.320 -0.000 0.000 0.239 69 A C 0.396 177.974 177.584 -0.010 0.000 1.230 69 A CA 1.057 53.087 52.037 -0.012 0.000 0.928 69 A CB 0.386 19.322 19.000 -0.107 0.000 1.006 69 A HN 0.511 nan 8.150 nan 0.000 0.520 70 D N -0.608 119.646 120.400 -0.245 0.000 2.696 70 D HA 0.535 5.175 4.640 -0.000 0.000 0.251 70 D C -1.654 174.348 176.300 -0.498 0.000 1.188 70 D CA 0.104 54.014 54.000 -0.151 0.000 0.876 70 D CB 1.396 42.171 40.800 -0.042 0.000 1.334 70 D HN 0.221 nan 8.370 nan 0.000 0.540 71 Y N -0.094 120.276 120.300 0.117 0.000 2.605 71 Y HA 0.506 5.056 4.550 -0.000 0.000 0.343 71 Y C 0.123 176.193 175.900 0.284 0.000 1.036 71 Y CA -0.738 57.474 58.100 0.186 0.000 1.065 71 Y CB 2.296 40.885 38.460 0.213 0.000 1.288 71 Y HN 0.097 nan 8.280 nan 0.000 0.481 72 S N 1.387 117.313 115.700 0.377 0.000 2.540 72 S HA 0.540 5.009 4.470 -0.000 0.000 0.275 72 S C -2.004 172.435 174.600 -0.268 0.000 1.123 72 S CA -0.592 57.659 58.200 0.085 0.000 0.907 72 S CB 1.888 65.078 63.200 -0.016 0.000 1.081 72 S HN 0.506 nan 8.310 nan 0.000 0.476 73 L N 2.903 123.619 121.223 -0.844 0.000 2.296 73 L HA 0.714 5.054 4.340 -0.000 0.000 0.286 73 L C -0.579 175.972 176.870 -0.531 0.000 1.023 73 L CA 0.448 54.698 54.840 -0.982 0.000 0.812 73 L CB 1.311 42.386 42.059 -1.639 0.000 1.223 73 L HN 0.635 nan 8.230 nan 0.000 0.421 74 T N 6.468 120.807 114.554 -0.358 0.000 2.807 74 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 74 T C -0.290 174.222 174.700 -0.313 0.000 0.993 74 T CA -0.140 61.789 62.100 -0.285 0.000 0.970 74 T CB 0.921 69.671 68.868 -0.198 0.000 0.950 74 T HN 0.429 nan 8.240 nan 0.000 0.441 75 I N 2.550 122.890 120.570 -0.382 0.000 2.354 75 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 75 I C 0.169 176.059 176.117 -0.378 0.000 1.007 75 I CA -0.647 60.337 61.300 -0.527 0.000 1.167 75 I CB 1.459 39.056 38.000 -0.671 0.000 1.320 75 I HN 0.479 nan 8.210 nan 0.000 0.458 76 S N 3.961 119.465 115.700 -0.326 0.000 2.452 76 S HA 0.236 4.706 4.470 -0.000 0.000 0.284 76 S C 0.337 174.811 174.600 -0.210 0.000 1.171 76 S CA -0.305 57.764 58.200 -0.219 0.000 1.064 76 S CB 1.040 64.143 63.200 -0.161 0.000 0.967 76 S HN 0.734 nan 8.310 nan 0.000 0.484 77 S N 2.679 118.279 115.700 -0.166 0.000 3.634 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.501 77 S C 0.048 174.554 174.600 -0.157 0.000 0.789 77 S CA -0.329 57.794 58.200 -0.129 0.000 1.378 77 S CB -1.330 61.813 63.200 -0.095 0.000 0.896 77 S HN 0.661 nan 8.310 nan 0.000 0.703 78 L N 3.795 124.914 121.223 -0.173 0.000 2.540 78 L HA 0.140 4.480 4.340 -0.000 0.000 0.276 78 L C 1.022 177.830 176.870 -0.103 0.000 1.212 78 L CA 0.453 55.163 54.840 -0.217 0.000 0.893 78 L CB 0.285 42.166 42.059 -0.297 0.000 1.138 78 L HN 0.580 nan 8.230 nan 0.000 0.491 79 D N 1.356 121.701 120.400 -0.091 0.000 2.277 79 D HA 0.121 4.761 4.640 -0.000 0.000 0.250 79 D C 0.734 177.106 176.300 0.120 0.000 1.032 79 D CA -0.420 53.593 54.000 0.022 0.000 0.947 79 D CB 1.819 42.636 40.800 0.028 0.000 1.159 79 D HN 0.503 nan 8.370 nan 0.000 0.460 80 S N 1.282 117.103 115.700 0.202 0.000 2.400 80 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 80 S C 1.269 176.060 174.600 0.318 0.000 1.025 80 S CA 0.901 59.293 58.200 0.321 0.000 0.993 80 S CB -0.002 63.297 63.200 0.164 0.000 0.808 80 S HN 0.535 nan 8.310 nan 0.000 0.478 81 E N 1.200 121.514 120.200 0.189 0.000 2.482 81 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 81 E C 0.555 177.263 176.600 0.181 0.000 1.047 81 E CA 0.422 56.922 56.400 0.166 0.000 0.869 81 E CB -0.262 29.513 29.700 0.126 0.000 0.836 81 E HN 0.495 nan 8.360 nan 0.000 0.520 82 D N -0.261 120.223 120.400 0.139 0.000 2.349 82 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 82 D C -0.076 176.246 176.300 0.036 0.000 1.016 82 D CA 0.100 54.169 54.000 0.115 0.000 0.870 82 D CB -0.163 40.587 40.800 -0.084 0.000 0.917 82 D HN 0.112 nan 8.370 nan 0.000 0.524 83 F N 1.373 121.416 119.950 0.156 0.000 2.494 83 F HA 0.401 4.928 4.527 -0.000 0.000 0.351 83 F C 0.907 176.765 175.800 0.097 0.000 1.205 83 F CA -0.280 57.801 58.000 0.136 0.000 1.125 83 F CB 0.258 39.307 39.000 0.082 0.000 1.268 83 F HN -0.176 nan 8.300 nan 0.000 0.593 84 A N 2.079 125.017 122.820 0.196 0.000 2.515 84 A HA 0.604 4.924 4.320 -0.000 0.000 0.299 84 A C -1.474 176.051 177.584 -0.098 0.000 1.179 84 A CA -1.033 50.989 52.037 -0.024 0.000 0.656 84 A CB 1.038 19.907 19.000 -0.219 0.000 1.306 84 A HN 0.301 nan 8.150 nan 0.000 0.459 85 D N -0.058 120.202 120.400 -0.233 0.000 2.175 85 D HA 0.607 5.247 4.640 -0.000 0.000 0.248 85 D C -1.504 174.542 176.300 -0.425 0.000 1.047 85 D CA 0.729 54.614 54.000 -0.191 0.000 0.883 85 D CB 1.051 41.823 40.800 -0.046 0.000 1.180 85 D HN 0.354 nan 8.370 nan 0.000 0.438 86 Y N 0.531 120.796 120.300 -0.057 0.000 2.462 86 Y HA 0.423 4.973 4.550 -0.000 0.000 0.346 86 Y C -0.630 175.243 175.900 -0.044 0.000 0.976 86 Y CA -0.886 57.282 58.100 0.113 0.000 1.044 86 Y CB 1.557 40.119 38.460 0.169 0.000 1.230 86 Y HN 0.244 nan 8.280 nan 0.000 0.455 87 Y N 0.862 121.477 120.300 0.524 0.000 2.512 87 Y HA 0.582 5.132 4.550 -0.000 0.000 0.348 87 Y C -0.124 175.948 175.900 0.287 0.000 0.990 87 Y CA -1.404 56.937 58.100 0.402 0.000 1.033 87 Y CB 1.573 40.245 38.460 0.353 0.000 1.259 87 Y HN 0.761 nan 8.280 nan 0.000 0.461 88 c N 0.914 119.568 118.600 0.090 0.000 2.364 88 c HA 0.915 5.485 4.570 -0.000 0.000 0.356 88 c C -0.248 173.727 174.090 -0.191 0.000 1.201 88 c CA -1.042 54.997 56.329 -0.484 0.000 2.227 88 c CB 0.938 42.828 42.510 -1.032 0.000 2.387 88 c HN 0.735 nan 8.230 nan 0.000 0.546 89 V N 3.158 122.844 119.914 -0.380 0.000 2.760 89 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 89 V C -0.976 174.788 176.094 -0.551 0.000 1.077 89 V CA -0.085 61.894 62.300 -0.535 0.000 0.910 89 V CB 2.191 33.593 31.823 -0.702 0.000 1.008 89 V HN 1.196 nan 8.190 nan 0.000 0.424 90 Q N 5.118 124.585 119.800 -0.555 0.000 2.245 90 Q HA 0.571 4.911 4.340 -0.000 0.000 0.256 90 Q C -0.893 174.723 176.000 -0.640 0.000 0.942 90 Q CA -0.227 55.214 55.803 -0.603 0.000 0.896 90 Q CB 1.349 29.827 28.738 -0.433 0.000 1.272 90 Q HN 0.894 nan 8.270 nan 0.000 0.442 91 Y N -0.393 119.525 120.300 -0.637 0.000 2.721 91 Y HA 0.704 5.253 4.550 -0.000 0.000 0.251 91 Y C 1.081 176.805 175.900 -0.293 0.000 1.136 91 Y CA -0.510 57.083 58.100 -0.844 0.000 1.142 91 Y CB -0.248 37.422 38.460 -1.317 0.000 1.212 91 Y HN 0.697 nan 8.280 nan 0.000 0.565 92 A N 0.514 123.188 122.820 -0.243 0.000 1.933 92 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 92 A C 0.980 178.570 177.584 0.010 0.000 1.175 92 A CA 1.383 53.361 52.037 -0.098 0.000 0.628 92 A CB -0.149 18.772 19.000 -0.132 0.000 0.814 92 A HN 0.606 nan 8.150 nan 0.000 0.444 93 Q N -1.339 118.480 119.800 0.031 0.000 2.389 93 Q HA 0.549 4.889 4.340 -0.000 0.000 0.277 93 Q C -1.878 174.233 176.000 0.185 0.000 1.082 93 Q CA -1.079 54.776 55.803 0.086 0.000 0.810 93 Q CB 1.897 30.655 28.738 0.033 0.000 1.374 93 Q HN 0.209 nan 8.270 nan 0.000 0.422 94 L N 3.206 124.515 121.223 0.144 0.000 2.349 94 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 94 L C -1.885 175.012 176.870 0.046 0.000 1.115 94 L CA -1.413 53.476 54.840 0.083 0.000 0.820 94 L CB -0.209 41.843 42.059 -0.012 0.000 1.135 94 L HN 0.451 nan 8.230 nan 0.000 0.445 95 P HA 0.100 nan 4.420 nan 0.000 0.275 95 P C -0.902 176.486 177.300 0.147 0.000 1.227 95 P CA -0.438 62.686 63.100 0.040 0.000 0.781 95 P CB 0.290 32.006 31.700 0.026 0.000 0.906 96 Y N 1.315 121.576 120.300 -0.064 0.000 2.712 96 Y HA 0.174 4.724 4.550 -0.000 0.000 0.333 96 Y C 1.538 177.329 175.900 -0.180 0.000 1.225 96 Y CA -0.009 58.006 58.100 -0.142 0.000 1.499 96 Y CB -0.362 37.996 38.460 -0.171 0.000 1.288 96 Y HN 0.372 nan 8.280 nan 0.000 0.575 97 T N 0.687 115.154 114.554 -0.146 0.000 2.909 97 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 97 T C -0.992 173.514 174.700 -0.323 0.000 1.073 97 T CA -0.907 61.121 62.100 -0.120 0.000 0.999 97 T CB 1.422 70.273 68.868 -0.027 0.000 1.098 97 T HN 0.168 nan 8.240 nan 0.000 0.477 98 F N 0.464 120.409 119.950 -0.009 0.000 2.507 98 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 98 F C 1.292 177.115 175.800 0.038 0.000 1.068 98 F CA -0.585 57.412 58.000 -0.004 0.000 0.965 98 F CB 1.556 40.552 39.000 -0.007 0.000 1.192 98 F HN 1.006 nan 8.300 nan 0.000 0.476 99 G N 0.144 109.092 108.800 0.246 0.000 2.636 99 G HA2 0.356 4.316 3.960 -0.000 0.000 0.246 99 G HA3 0.356 4.316 3.960 -0.000 0.000 0.246 99 G C 0.953 176.049 174.900 0.327 0.000 1.216 99 G CA -0.224 45.008 45.100 0.220 0.000 0.854 99 G HN 0.959 nan 8.290 nan 0.000 0.572 100 G N -0.975 107.964 108.800 0.232 0.000 2.679 100 G HA2 0.477 4.437 3.960 -0.000 0.000 0.212 100 G HA3 0.477 4.437 3.960 -0.000 0.000 0.212 100 G C 1.004 176.023 174.900 0.198 0.000 1.137 100 G CA 0.913 46.150 45.100 0.229 0.000 0.787 100 G HN 1.958 nan 8.290 nan 0.000 0.534 101 G N -1.872 106.971 108.800 0.072 0.000 2.690 101 G HA2 0.167 4.127 3.960 -0.000 0.000 0.686 101 G HA3 0.167 4.127 3.960 -0.000 0.000 0.686 101 G C -0.617 174.200 174.900 -0.140 0.000 1.277 101 G CA -0.377 44.501 45.100 -0.371 0.000 0.799 101 G HN 0.662 nan 8.290 nan 0.000 0.613 102 T N 1.246 115.716 114.554 -0.139 0.000 2.928 102 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 102 T C -0.068 174.670 174.700 0.064 0.000 1.000 102 T CA -0.625 61.489 62.100 0.024 0.000 0.989 102 T CB 1.745 70.675 68.868 0.104 0.000 1.005 102 T HN 0.705 nan 8.240 nan 0.000 0.442 103 K N 3.339 123.784 120.400 0.074 0.000 2.234 103 K HA 0.469 4.789 4.320 -0.000 0.000 0.277 103 K C -0.941 175.763 176.600 0.173 0.000 1.038 103 K CA -0.803 55.554 56.287 0.117 0.000 0.888 103 K CB 0.500 33.057 32.500 0.096 0.000 1.091 103 K HN 0.266 nan 8.250 nan 0.000 0.467 104 L N 4.442 125.809 121.223 0.240 0.000 2.283 104 L HA 0.265 4.605 4.340 -0.000 0.000 0.287 104 L C -0.144 176.982 176.870 0.426 0.000 1.073 104 L CA 0.437 55.434 54.840 0.263 0.000 0.822 104 L CB 0.875 43.032 42.059 0.165 0.000 1.186 104 L HN 0.682 nan 8.230 nan 0.000 0.436 105 E N 2.702 123.140 120.200 0.397 0.000 2.249 105 E HA 0.541 4.891 4.350 -0.000 0.000 0.263 105 E C -0.715 176.083 176.600 0.330 0.000 0.950 105 E CA -0.831 55.789 56.400 0.366 0.000 0.827 105 E CB 2.016 31.900 29.700 0.306 0.000 1.220 105 E HN 0.371 nan 8.360 nan 0.000 0.411 106 I N 2.220 122.802 120.570 0.020 0.000 2.371 106 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 106 I C 0.078 176.193 176.117 -0.002 0.000 1.028 106 I CA -0.550 60.627 61.300 -0.206 0.000 1.345 106 I CB 0.629 38.320 38.000 -0.516 0.000 1.407 106 I HN 0.216 nan 8.210 nan 0.000 0.501 107 K N 7.843 128.261 120.400 0.030 0.000 2.298 107 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 107 K C -0.394 176.078 176.600 -0.213 0.000 1.032 107 K CA -0.055 56.243 56.287 0.018 0.000 0.958 107 K CB 0.662 33.212 32.500 0.082 0.000 0.978 107 K HN 0.740 nan 8.250 nan 0.000 0.472 108 R N 1.912 122.103 120.500 -0.515 0.000 2.810 108 R HA 0.746 5.086 4.340 -0.000 0.000 0.266 108 R C -1.166 174.883 176.300 -0.418 0.000 1.061 108 R CA -1.101 54.696 56.100 -0.504 0.000 0.943 108 R CB 0.505 30.455 30.300 -0.583 0.000 1.237 108 R HN 0.467 nan 8.270 nan 0.000 0.459 109 A N 1.007 123.702 122.820 -0.208 0.000 2.445 109 A HA 0.222 4.542 4.320 -0.000 0.000 0.242 109 A C -0.601 177.027 177.584 0.073 0.000 1.075 109 A CA -0.201 51.815 52.037 -0.036 0.000 0.777 109 A CB -0.132 18.860 19.000 -0.013 0.000 1.013 109 A HN 0.652 nan 8.150 nan 0.000 0.493 110 D N 0.352 120.885 120.400 0.221 0.000 2.423 110 D HA 0.458 5.098 4.640 -0.000 0.000 0.238 110 D C 0.106 176.566 176.300 0.266 0.000 1.142 110 D CA 1.417 55.629 54.000 0.354 0.000 0.884 110 D CB 0.949 41.910 40.800 0.268 0.000 1.199 110 D HN 0.773 nan 8.370 nan 0.000 0.438 111 A N 0.770 123.794 122.820 0.339 0.000 2.459 111 A HA 0.674 4.994 4.320 -0.000 0.000 0.296 111 A C -0.530 177.181 177.584 0.212 0.000 1.039 111 A CA -0.691 51.484 52.037 0.229 0.000 0.698 111 A CB 1.425 20.535 19.000 0.183 0.000 1.261 111 A HN 0.550 nan 8.150 nan 0.000 0.405 112 A N 3.559 126.461 122.820 0.135 0.000 2.371 112 A HA 0.732 5.052 4.320 -0.000 0.000 0.257 112 A C -2.223 175.381 177.584 0.033 0.000 1.089 112 A CA -1.272 50.796 52.037 0.051 0.000 0.794 112 A CB -0.328 18.713 19.000 0.069 0.000 1.029 112 A HN 0.603 nan 8.150 nan 0.000 0.488 113 P HA 0.182 nan 4.420 nan 0.000 0.275 113 P C -0.509 176.833 177.300 0.069 0.000 1.228 113 P CA 0.059 63.209 63.100 0.083 0.000 0.786 113 P CB 0.542 32.220 31.700 -0.036 0.000 0.927 114 T N 1.992 116.609 114.554 0.105 0.000 2.728 114 T HA 0.283 4.632 4.350 -0.000 0.000 0.296 114 T C 0.241 175.003 174.700 0.104 0.000 0.940 114 T CA -0.286 61.864 62.100 0.083 0.000 1.013 114 T CB 0.183 69.099 68.868 0.080 0.000 0.912 114 T HN 0.095 nan 8.240 nan 0.000 0.484 115 V N 3.572 123.526 119.914 0.067 0.000 2.427 115 V HA 0.577 4.696 4.120 -0.000 0.000 0.286 115 V C 0.126 176.256 176.094 0.060 0.000 1.034 115 V CA -0.633 61.705 62.300 0.063 0.000 0.893 115 V CB 1.724 33.544 31.823 -0.004 0.000 0.982 115 V HN 0.922 nan 8.190 nan 0.000 0.452 116 S N 4.780 120.545 115.700 0.108 0.000 2.571 116 S HA 0.653 5.123 4.470 -0.000 0.000 0.284 116 S C -0.669 173.896 174.600 -0.060 0.000 1.128 116 S CA -0.371 57.841 58.200 0.019 0.000 0.970 116 S CB 1.789 65.108 63.200 0.198 0.000 1.039 116 S HN 0.679 nan 8.310 nan 0.000 0.485 117 I N 2.919 123.338 120.570 -0.253 0.000 2.493 117 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 117 I C -1.818 174.045 176.117 -0.424 0.000 0.998 117 I CA -1.025 60.212 61.300 -0.106 0.000 1.137 117 I CB 0.858 38.932 38.000 0.124 0.000 1.310 117 I HN 0.565 nan 8.210 nan 0.000 0.445 118 F N 7.177 127.163 119.950 0.060 0.000 2.536 118 F HA 0.503 5.030 4.527 -0.000 0.000 0.322 118 F C -2.271 173.433 175.800 -0.160 0.000 1.144 118 F CA -2.060 55.893 58.000 -0.078 0.000 0.924 118 F CB 1.334 40.285 39.000 -0.081 0.000 1.181 118 F HN 0.270 nan 8.300 nan 0.000 0.438 119 P HA 0.196 nan 4.420 nan 0.000 0.272 119 P C -2.573 174.589 177.300 -0.230 0.000 1.240 119 P CA -1.287 61.524 63.100 -0.483 0.000 0.791 119 P CB -0.068 31.117 31.700 -0.859 0.000 0.978 120 P HA -0.005 nan 4.420 nan 0.000 0.265 120 P C 0.086 177.275 177.300 -0.186 0.000 1.187 120 P CA 0.310 63.233 63.100 -0.295 0.000 0.766 120 P CB 0.031 31.423 31.700 -0.514 0.000 0.820 121 S N 1.011 116.630 115.700 -0.135 0.000 2.593 121 S HA 0.113 4.583 4.470 -0.000 0.000 0.269 121 S C 1.210 175.762 174.600 -0.080 0.000 1.334 121 S CA -0.127 58.020 58.200 -0.088 0.000 1.015 121 S CB 0.350 63.507 63.200 -0.071 0.000 0.912 121 S HN 0.348 nan 8.310 nan 0.000 0.541 122 S N 1.502 117.171 115.700 -0.051 0.000 2.368 122 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 122 S C 1.689 176.267 174.600 -0.036 0.000 1.029 122 S CA 1.456 59.635 58.200 -0.035 0.000 0.988 122 S CB -0.642 62.547 63.200 -0.020 0.000 0.838 122 S HN 0.844 nan 8.310 nan 0.000 0.462 123 E N 1.546 121.724 120.200 -0.038 0.000 2.070 123 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 123 E C 2.203 178.777 176.600 -0.044 0.000 1.004 123 E CA 1.292 57.671 56.400 -0.035 0.000 0.805 123 E CB -0.230 29.449 29.700 -0.034 0.000 0.744 123 E HN 0.556 nan 8.360 nan 0.000 0.451 124 Q N 0.250 120.013 119.800 -0.061 0.000 2.079 124 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 124 Q C 2.159 178.114 176.000 -0.074 0.000 0.974 124 Q CA 1.024 56.782 55.803 -0.075 0.000 0.840 124 Q CB -0.062 28.613 28.738 -0.104 0.000 0.898 124 Q HN 0.310 nan 8.270 nan 0.000 0.430 125 L N 0.588 121.764 121.223 -0.078 0.000 2.191 125 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 125 L C 2.700 179.555 176.870 -0.024 0.000 1.103 125 L CA 1.614 56.420 54.840 -0.056 0.000 0.769 125 L CB -0.712 41.323 42.059 -0.040 0.000 0.908 125 L HN 0.464 nan 8.230 nan 0.000 0.438 126 T N -3.790 110.750 114.554 -0.023 0.000 2.867 126 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 126 T C 1.998 176.689 174.700 -0.015 0.000 1.057 126 T CA 1.202 63.294 62.100 -0.013 0.000 1.136 126 T CB -0.407 68.453 68.868 -0.013 0.000 0.874 126 T HN 0.425 nan 8.240 nan 0.000 0.466 127 S N 0.702 116.388 115.700 -0.023 0.000 2.481 127 S HA 0.349 4.819 4.470 -0.000 0.000 0.231 127 S C 1.977 176.565 174.600 -0.020 0.000 0.996 127 S CA 0.754 58.941 58.200 -0.022 0.000 0.942 127 S CB -0.780 62.402 63.200 -0.030 0.000 0.768 127 S HN 1.415 nan 8.310 nan 0.000 0.520 128 G N -0.390 108.398 108.800 -0.019 0.000 2.179 128 G HA2 0.001 3.960 3.960 -0.000 0.000 0.220 128 G HA3 0.001 3.960 3.960 -0.000 0.000 0.220 128 G C 0.274 175.162 174.900 -0.021 0.000 0.990 128 G CA -0.235 44.858 45.100 -0.011 0.000 0.646 128 G HN 1.117 nan 8.290 nan 0.000 0.517 129 G N -0.694 108.079 108.800 -0.045 0.000 2.489 129 G HA2 0.888 4.848 3.960 -0.000 0.000 0.327 129 G HA3 0.888 4.848 3.960 -0.000 0.000 0.327 129 G C -0.403 174.424 174.900 -0.123 0.000 1.189 129 G CA -0.052 45.007 45.100 -0.069 0.000 0.962 129 G HN 1.635 nan 8.290 nan 0.000 0.486 130 A N 0.492 123.213 122.820 -0.165 0.000 2.476 130 A HA 0.711 5.031 4.320 -0.000 0.000 0.280 130 A C -0.406 177.004 177.584 -0.290 0.000 1.081 130 A CA -0.465 51.381 52.037 -0.320 0.000 0.753 130 A CB 1.349 20.061 19.000 -0.481 0.000 1.248 130 A HN 0.725 nan 8.150 nan 0.000 0.424 131 S N 1.022 116.553 115.700 -0.281 0.000 2.449 131 S HA 0.589 5.059 4.470 -0.000 0.000 0.310 131 S C -0.262 174.194 174.600 -0.241 0.000 1.096 131 S CA -0.499 57.557 58.200 -0.240 0.000 1.095 131 S CB 1.502 64.595 63.200 -0.178 0.000 1.007 131 S HN 0.659 nan 8.310 nan 0.000 0.474 132 V N 3.967 123.734 119.914 -0.245 0.000 2.370 132 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 132 V C -0.207 175.881 176.094 -0.010 0.000 1.029 132 V CA -0.629 61.616 62.300 -0.091 0.000 0.870 132 V CB 1.350 33.134 31.823 -0.065 0.000 0.984 132 V HN 0.653 nan 8.190 nan 0.000 0.451 133 V N 3.725 123.729 119.914 0.150 0.000 2.513 133 V HA 0.460 4.580 4.120 -0.000 0.000 0.299 133 V C -0.229 176.003 176.094 0.230 0.000 1.035 133 V CA -0.387 61.964 62.300 0.084 0.000 0.889 133 V CB 1.851 33.536 31.823 -0.230 0.000 0.988 133 V HN 0.980 nan 8.190 nan 0.000 0.440 134 c N 5.168 123.858 118.600 0.149 0.000 2.396 134 c HA 0.661 5.231 4.570 -0.000 0.000 0.321 134 c C -0.585 173.461 174.090 -0.074 0.000 1.233 134 c CA -0.781 55.573 56.329 0.041 0.000 1.440 134 c CB 0.623 43.069 42.510 -0.107 0.000 2.110 134 c HN 0.688 nan 8.230 nan 0.000 0.473 135 F N 4.402 124.488 119.950 0.227 0.000 2.415 135 F HA 0.611 5.138 4.527 -0.000 0.000 0.348 135 F C -0.075 175.801 175.800 0.127 0.000 1.119 135 F CA -0.908 57.193 58.000 0.168 0.000 1.069 135 F CB 0.969 40.090 39.000 0.202 0.000 1.124 135 F HN 0.200 nan 8.300 nan 0.000 0.472 136 L N 5.004 126.425 121.223 0.329 0.000 2.301 136 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 136 L C -0.511 176.606 176.870 0.412 0.000 1.022 136 L CA -0.405 54.595 54.840 0.266 0.000 0.854 136 L CB 0.426 42.563 42.059 0.130 0.000 1.226 136 L HN 0.413 nan 8.230 nan 0.000 0.429 137 N N 2.131 121.018 118.700 0.310 0.000 2.361 137 N HA 0.376 5.116 4.740 -0.000 0.000 0.302 137 N C -0.308 175.300 175.510 0.164 0.000 1.074 137 N CA -0.824 52.348 53.050 0.203 0.000 0.850 137 N CB 1.328 39.873 38.487 0.097 0.000 1.228 137 N HN 0.413 nan 8.380 nan 0.000 0.491 138 N N -0.230 118.474 118.700 0.006 0.000 2.727 138 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 138 N C -1.265 174.275 175.510 0.050 0.000 1.040 138 N CA 0.598 53.625 53.050 -0.038 0.000 0.712 138 N CB -1.571 36.913 38.487 -0.005 0.000 0.912 138 N HN 0.470 nan 8.380 nan 0.000 0.545 139 F N -1.803 118.195 119.950 0.080 0.000 2.541 139 F HA 0.838 5.365 4.527 -0.000 0.000 0.331 139 F C -0.198 175.763 175.800 0.268 0.000 1.057 139 F CA -1.472 56.550 58.000 0.036 0.000 0.975 139 F CB 1.188 40.044 39.000 -0.238 0.000 1.246 139 F HN 0.031 nan 8.300 nan 0.000 0.484 140 Y N 2.270 122.820 120.300 0.417 0.000 2.442 140 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 140 Y C -2.918 173.292 175.900 0.518 0.000 1.100 140 Y CA -2.284 56.085 58.100 0.448 0.000 1.034 140 Y CB 2.412 41.023 38.460 0.250 0.000 1.285 140 Y HN 0.523 nan 8.280 nan 0.000 0.440 141 P HA 0.130 nan 4.420 nan 0.000 0.289 141 P C -0.298 176.965 177.300 -0.062 0.000 1.299 141 P CA -0.122 62.519 63.100 -0.765 0.000 0.766 141 P CB 1.016 32.346 31.700 -0.617 0.000 1.226 142 K N -0.903 119.270 120.400 -0.379 0.000 2.211 142 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 142 K C 0.080 176.691 176.600 0.019 0.000 1.050 142 K CA 0.944 56.963 56.287 -0.447 0.000 0.945 142 K CB -0.524 31.297 32.500 -1.132 0.000 0.732 142 K HN 0.235 nan 8.250 nan 0.000 0.451 143 D N 1.442 121.809 120.400 -0.055 0.000 2.390 143 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 143 D C -0.473 175.846 176.300 0.031 0.000 1.144 143 D CA 0.409 54.385 54.000 -0.041 0.000 0.880 143 D CB 1.108 41.846 40.800 -0.103 0.000 1.182 143 D HN 0.238 nan 8.370 nan 0.000 0.451 144 I N 1.781 122.365 120.570 0.024 0.000 2.908 144 I HA 0.196 4.366 4.170 -0.000 0.000 0.300 144 I C -1.548 174.584 176.117 0.025 0.000 1.385 144 I CA -0.691 60.593 61.300 -0.027 0.000 1.004 144 I CB 2.399 40.217 38.000 -0.304 0.000 1.309 144 I HN 0.190 nan 8.210 nan 0.000 0.449 145 N N 5.257 123.952 118.700 -0.008 0.000 2.296 145 N HA 0.592 5.332 4.740 -0.000 0.000 0.294 145 N C -2.026 173.472 175.510 -0.020 0.000 1.033 145 N CA -0.339 52.723 53.050 0.019 0.000 0.839 145 N CB 2.435 40.926 38.487 0.006 0.000 1.395 145 N HN 0.303 nan 8.380 nan 0.000 0.479 146 V N 2.637 122.550 119.914 -0.001 0.000 2.628 146 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 146 V C -0.163 175.888 176.094 -0.071 0.000 1.045 146 V CA -0.706 61.541 62.300 -0.088 0.000 0.905 146 V CB 1.756 33.513 31.823 -0.110 0.000 0.997 146 V HN 0.617 nan 8.190 nan 0.000 0.436 147 K N 2.941 123.245 120.400 -0.160 0.000 2.397 147 K HA 0.466 4.786 4.320 -0.000 0.000 0.253 147 K C -1.898 174.598 176.600 -0.173 0.000 0.932 147 K CA -0.556 55.684 56.287 -0.079 0.000 0.795 147 K CB 1.595 34.065 32.500 -0.051 0.000 1.159 147 K HN 0.638 nan 8.250 nan 0.000 0.424 148 W N 3.154 124.453 121.300 -0.003 0.000 2.496 148 W HA 0.428 5.088 4.660 -0.000 0.000 0.327 148 W C -0.248 176.251 176.519 -0.033 0.000 1.086 148 W CA -0.513 56.829 57.345 -0.005 0.000 1.222 148 W CB 1.527 30.995 29.460 0.014 0.000 1.304 148 W HN 0.248 nan 8.180 nan 0.000 0.547 149 K N 3.710 124.235 120.400 0.208 0.000 2.443 149 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 149 K C -1.082 175.494 176.600 -0.041 0.000 0.933 149 K CA -0.805 55.511 56.287 0.047 0.000 0.792 149 K CB 2.149 34.635 32.500 -0.023 0.000 1.185 149 K HN 0.335 nan 8.250 nan 0.000 0.425 150 I N 2.696 123.160 120.570 -0.178 0.000 2.355 150 I HA 0.125 4.295 4.170 -0.000 0.000 0.288 150 I C -0.427 175.448 176.117 -0.405 0.000 0.999 150 I CA -0.527 60.500 61.300 -0.455 0.000 1.163 150 I CB 1.336 38.993 38.000 -0.573 0.000 1.316 150 I HN 0.655 nan 8.210 nan 0.000 0.454 151 D N 5.743 125.916 120.400 -0.378 0.000 2.686 151 D HA -0.209 4.431 4.640 -0.000 0.000 0.235 151 D C 1.204 177.419 176.300 -0.141 0.000 1.160 151 D CA 1.569 55.443 54.000 -0.210 0.000 0.645 151 D CB -0.731 39.995 40.800 -0.122 0.000 1.039 151 D HN 1.166 nan 8.370 nan 0.000 0.423 152 G N -1.357 107.364 108.800 -0.130 0.000 2.284 152 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.247 152 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.247 152 G C 0.482 175.338 174.900 -0.072 0.000 1.012 152 G CA 0.501 45.550 45.100 -0.084 0.000 0.618 152 G HN 0.577 nan 8.290 nan 0.000 0.521 153 S N 1.005 116.651 115.700 -0.091 0.000 2.513 153 S HA 0.473 4.943 4.470 -0.000 0.000 0.276 153 S C 0.172 174.741 174.600 -0.052 0.000 1.254 153 S CA -0.336 57.822 58.200 -0.069 0.000 1.053 153 S CB 1.874 65.023 63.200 -0.084 0.000 0.958 153 S HN 0.521 nan 8.310 nan 0.000 0.491 154 E N 1.571 121.759 120.200 -0.021 0.000 2.376 154 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 154 E C -0.119 176.492 176.600 0.020 0.000 1.009 154 E CA -0.359 56.049 56.400 0.013 0.000 0.902 154 E CB 0.466 30.176 29.700 0.017 0.000 0.972 154 E HN 0.303 nan 8.360 nan 0.000 0.439 155 R N 3.524 124.061 120.500 0.063 0.000 2.337 155 R HA 0.144 4.484 4.340 -0.000 0.000 0.319 155 R C 0.021 176.368 176.300 0.079 0.000 0.954 155 R CA -0.034 56.096 56.100 0.049 0.000 0.840 155 R CB 0.849 31.170 30.300 0.036 0.000 1.164 155 R HN 0.648 nan 8.270 nan 0.000 0.472 156 Q N 1.796 121.625 119.800 0.048 0.000 2.387 156 Q HA 0.215 4.555 4.340 -0.000 0.000 0.208 156 Q C -0.208 175.815 176.000 0.037 0.000 0.935 156 Q CA 0.164 56.003 55.803 0.059 0.000 0.891 156 Q CB 0.258 29.026 28.738 0.050 0.000 1.007 156 Q HN 0.493 nan 8.270 nan 0.000 0.548 157 N N 0.260 118.969 118.700 0.015 0.000 2.503 157 N HA 0.223 4.963 4.740 -0.000 0.000 0.267 157 N C 0.555 176.050 175.510 -0.025 0.000 1.214 157 N CA 1.161 54.213 53.050 0.004 0.000 0.959 157 N CB 0.775 39.264 38.487 0.004 0.000 1.142 157 N HN 0.420 nan 8.380 nan 0.000 0.455 158 G N -0.975 107.809 108.800 -0.028 0.000 2.143 158 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 158 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 158 G C -0.440 174.400 174.900 -0.100 0.000 0.991 158 G CA 0.154 45.218 45.100 -0.059 0.000 0.689 158 G HN 0.436 nan 8.290 nan 0.000 0.522 159 V N 1.151 121.027 119.914 -0.064 0.000 2.394 159 V HA 0.664 4.784 4.120 -0.000 0.000 0.282 159 V C 0.580 176.669 176.094 -0.008 0.000 1.031 159 V CA -0.513 61.751 62.300 -0.059 0.000 0.881 159 V CB 1.678 33.527 31.823 0.043 0.000 0.982 159 V HN 0.299 nan 8.190 nan 0.000 0.451 160 L N 5.488 126.694 121.223 -0.028 0.000 2.356 160 L HA 0.609 4.949 4.340 -0.000 0.000 0.277 160 L C -0.490 176.338 176.870 -0.068 0.000 0.996 160 L CA -0.487 54.336 54.840 -0.027 0.000 0.822 160 L CB 1.868 43.905 42.059 -0.037 0.000 1.256 160 L HN 0.575 nan 8.230 nan 0.000 0.413 161 N N 1.407 120.018 118.700 -0.149 0.000 2.319 161 N HA 0.538 5.278 4.740 -0.000 0.000 0.305 161 N C -1.129 173.967 175.510 -0.689 0.000 1.103 161 N CA -0.429 52.352 53.050 -0.449 0.000 0.815 161 N CB 2.377 40.505 38.487 -0.597 0.000 1.288 161 N HN 0.402 nan 8.380 nan 0.000 0.493 162 S N 0.604 115.845 115.700 -0.765 0.000 2.540 162 S HA 0.650 5.120 4.470 -0.000 0.000 0.275 162 S C -1.764 172.549 174.600 -0.477 0.000 1.123 162 S CA -0.723 57.187 58.200 -0.483 0.000 0.907 162 S CB 0.769 63.900 63.200 -0.115 0.000 1.081 162 S HN 0.397 nan 8.310 nan 0.000 0.476 163 W N 3.037 124.418 121.300 0.134 0.000 2.702 163 W HA 0.351 5.011 4.660 -0.000 0.000 0.331 163 W C 0.346 176.941 176.519 0.128 0.000 1.049 163 W CA -0.814 56.624 57.345 0.154 0.000 1.230 163 W CB 1.514 31.065 29.460 0.151 0.000 1.408 163 W HN 0.756 nan 8.180 nan 0.000 0.492 164 T N -1.111 113.630 114.554 0.311 0.000 2.882 164 T HA 0.193 4.543 4.350 -0.000 0.000 0.287 164 T C 0.106 174.952 174.700 0.244 0.000 1.014 164 T CA -0.574 61.645 62.100 0.199 0.000 1.049 164 T CB 1.508 70.430 68.868 0.090 0.000 1.001 164 T HN 0.154 nan 8.240 nan 0.000 0.525 165 D N 0.600 121.094 120.400 0.157 0.000 2.371 165 D HA 0.112 4.752 4.640 -0.000 0.000 0.242 165 D C 0.414 176.706 176.300 -0.014 0.000 1.218 165 D CA -0.274 53.813 54.000 0.145 0.000 0.945 165 D CB 0.359 41.209 40.800 0.084 0.000 1.137 165 D HN 0.700 nan 8.370 nan 0.000 0.464 166 Q N 0.653 120.367 119.800 -0.143 0.000 2.286 166 Q HA -0.045 4.295 4.340 -0.000 0.000 0.290 166 Q C -0.635 175.174 176.000 -0.319 0.000 1.049 166 Q CA 0.082 55.546 55.803 -0.566 0.000 0.923 166 Q CB 0.433 28.902 28.738 -0.448 0.000 1.183 166 Q HN 0.285 nan 8.270 nan 0.000 0.383 167 D N 1.126 121.319 120.400 -0.346 0.000 2.424 167 D HA -0.040 4.600 4.640 -0.000 0.000 0.244 167 D C 0.880 177.073 176.300 -0.178 0.000 1.134 167 D CA 0.579 54.451 54.000 -0.212 0.000 0.881 167 D CB 0.902 41.583 40.800 -0.197 0.000 1.191 167 D HN 0.601 nan 8.370 nan 0.000 0.445 168 S N 3.289 118.913 115.700 -0.126 0.000 2.402 168 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 168 S C 1.424 175.958 174.600 -0.109 0.000 1.021 168 S CA 0.601 58.737 58.200 -0.107 0.000 0.974 168 S CB -0.034 63.122 63.200 -0.073 0.000 0.800 168 S HN 0.411 nan 8.310 nan 0.000 0.484 169 K N 1.651 121.987 120.400 -0.106 0.000 2.141 169 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 169 K C 1.271 177.807 176.600 -0.107 0.000 1.045 169 K CA 1.405 57.636 56.287 -0.093 0.000 0.971 169 K CB -0.469 31.986 32.500 -0.075 0.000 0.795 169 K HN 0.661 nan 8.250 nan 0.000 0.459 170 D N -0.883 119.444 120.400 -0.122 0.000 2.433 170 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 170 D C -0.244 175.953 176.300 -0.171 0.000 1.114 170 D CA -0.018 53.906 54.000 -0.127 0.000 0.837 170 D CB 0.439 41.179 40.800 -0.099 0.000 0.984 170 D HN -0.103 nan 8.370 nan 0.000 0.505 171 S N -0.691 114.884 115.700 -0.209 0.000 3.490 171 S HA -0.172 4.298 4.470 -0.000 0.000 0.301 171 S C 0.578 175.004 174.600 -0.290 0.000 1.233 171 S CA 1.056 59.096 58.200 -0.268 0.000 0.914 171 S CB -2.551 60.487 63.200 -0.270 0.000 1.047 171 S HN 0.846 nan 8.310 nan 0.000 0.602 172 T N -1.270 113.122 114.554 -0.269 0.000 2.897 172 T HA 0.743 5.093 4.350 -0.000 0.000 0.278 172 T C -0.219 174.168 174.700 -0.522 0.000 0.981 172 T CA -0.576 61.392 62.100 -0.220 0.000 0.973 172 T CB 0.903 69.699 68.868 -0.119 0.000 1.092 172 T HN 0.178 nan 8.240 nan 0.000 0.543 173 Y N -0.821 119.257 120.300 -0.370 0.000 2.549 173 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 173 Y C 0.487 175.854 175.900 -0.890 0.000 1.053 173 Y CA -0.838 56.928 58.100 -0.558 0.000 1.105 173 Y CB 2.561 40.672 38.460 -0.581 0.000 1.258 173 Y HN 0.769 nan 8.280 nan 0.000 0.478 174 S N 2.181 117.721 115.700 -0.266 0.000 2.595 174 S HA 0.697 5.167 4.470 -0.000 0.000 0.281 174 S C -1.359 173.399 174.600 0.264 0.000 1.117 174 S CA -0.912 57.269 58.200 -0.031 0.000 0.873 174 S CB 2.040 65.238 63.200 -0.003 0.000 1.108 174 S HN 0.654 nan 8.310 nan 0.000 0.477 175 M N 1.817 121.655 119.600 0.397 0.000 2.501 175 M HA 0.644 5.124 4.480 -0.000 0.000 0.293 175 M C -1.515 174.901 176.300 0.193 0.000 1.192 175 M CA -0.327 55.115 55.300 0.237 0.000 0.886 175 M CB 2.123 34.898 32.600 0.291 0.000 1.710 175 M HN 0.617 nan 8.290 nan 0.000 0.457 176 S N 1.854 117.580 115.700 0.042 0.000 2.502 176 S HA 0.687 5.157 4.470 -0.000 0.000 0.304 176 S C -1.473 173.092 174.600 -0.059 0.000 1.097 176 S CA -0.447 57.820 58.200 0.112 0.000 1.045 176 S CB 1.716 65.042 63.200 0.210 0.000 1.019 176 S HN 0.718 nan 8.310 nan 0.000 0.481 177 S N 3.009 118.717 115.700 0.014 0.000 2.561 177 S HA 0.686 5.156 4.470 -0.000 0.000 0.303 177 S C -1.096 173.629 174.600 0.208 0.000 1.110 177 S CA -0.394 57.878 58.200 0.120 0.000 1.034 177 S CB 1.226 64.581 63.200 0.259 0.000 1.010 177 S HN 0.736 nan 8.310 nan 0.000 0.482 178 T N 5.004 119.599 114.554 0.070 0.000 2.809 178 T HA 0.422 4.772 4.350 -0.000 0.000 0.284 178 T C -0.942 173.612 174.700 -0.244 0.000 0.992 178 T CA -0.409 61.651 62.100 -0.066 0.000 0.957 178 T CB 1.041 69.850 68.868 -0.099 0.000 0.942 178 T HN 0.504 nan 8.240 nan 0.000 0.439 179 L N 4.345 125.212 121.223 -0.592 0.000 2.255 179 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 179 L C -0.206 176.416 176.870 -0.412 0.000 1.046 179 L CA 0.239 54.643 54.840 -0.727 0.000 0.816 179 L CB 0.593 41.804 42.059 -1.412 0.000 1.197 179 L HN 0.569 nan 8.230 nan 0.000 0.427 180 T N 7.082 121.481 114.554 -0.259 0.000 2.771 180 T HA 0.690 5.040 4.350 -0.000 0.000 0.281 180 T C -0.317 174.311 174.700 -0.121 0.000 0.982 180 T CA -0.396 61.599 62.100 -0.175 0.000 0.978 180 T CB 0.880 69.671 68.868 -0.127 0.000 0.930 180 T HN 0.634 nan 8.240 nan 0.000 0.447 181 L N 0.193 121.364 121.223 -0.085 0.000 2.397 181 L HA 0.867 5.207 4.340 -0.000 0.000 0.251 181 L C 0.165 177.035 176.870 0.000 0.000 1.064 181 L CA -1.438 53.391 54.840 -0.018 0.000 0.859 181 L CB 1.373 43.456 42.059 0.039 0.000 1.468 181 L HN 0.564 nan 8.230 nan 0.000 0.411 182 T N -2.553 112.022 114.554 0.035 0.000 2.926 182 T HA 0.128 4.478 4.350 -0.000 0.000 0.307 182 T C 0.847 175.598 174.700 0.085 0.000 1.059 182 T CA -0.118 62.006 62.100 0.041 0.000 1.122 182 T CB 1.219 70.113 68.868 0.044 0.000 0.972 182 T HN 0.898 nan 8.240 nan 0.000 0.545 183 K N 0.992 121.429 120.400 0.062 0.000 2.063 183 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 183 K C 1.717 178.410 176.600 0.156 0.000 1.048 183 K CA 1.869 58.222 56.287 0.110 0.000 0.928 183 K CB -0.348 32.185 32.500 0.055 0.000 0.713 183 K HN 0.783 nan 8.250 nan 0.000 0.442 184 D N 0.960 121.420 120.400 0.099 0.000 2.106 184 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 184 D C 1.779 178.142 176.300 0.104 0.000 0.997 184 D CA 1.568 55.618 54.000 0.082 0.000 0.834 184 D CB -0.000 40.832 40.800 0.055 0.000 0.956 184 D HN 0.442 nan 8.370 nan 0.000 0.448 185 E N -1.579 118.703 120.200 0.137 0.000 2.107 185 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 185 E C 2.170 178.940 176.600 0.283 0.000 0.982 185 E CA 0.338 56.848 56.400 0.183 0.000 0.809 185 E CB -0.295 29.513 29.700 0.179 0.000 0.756 185 E HN 0.348 nan 8.360 nan 0.000 0.459 186 Y N 1.814 122.214 120.300 0.167 0.000 2.165 186 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 186 Y C 1.529 177.569 175.900 0.233 0.000 1.155 186 Y CA 2.059 60.289 58.100 0.215 0.000 1.164 186 Y CB 0.054 38.549 38.460 0.058 0.000 0.978 186 Y HN 0.057 nan 8.280 nan 0.000 0.513 187 E N -0.301 119.946 120.200 0.078 0.000 2.502 187 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 187 E C 1.600 178.163 176.600 -0.061 0.000 1.062 187 E CA 0.047 56.430 56.400 -0.028 0.000 0.867 187 E CB 0.023 29.762 29.700 0.065 0.000 0.888 187 E HN 0.513 nan 8.360 nan 0.000 0.510 188 R N 0.188 120.642 120.500 -0.077 0.000 2.334 188 R HA 0.116 4.456 4.340 -0.000 0.000 0.216 188 R C 0.262 176.259 176.300 -0.505 0.000 0.905 188 R CA 0.293 56.245 56.100 -0.247 0.000 1.064 188 R CB 0.404 30.541 30.300 -0.272 0.000 1.046 188 R HN 0.128 nan 8.270 nan 0.000 0.508 189 H N -1.360 117.673 119.070 -0.061 0.000 2.865 189 H HA 0.161 4.717 4.556 -0.000 0.000 0.372 189 H C 0.010 175.281 175.328 -0.094 0.000 1.173 189 H CA -0.671 55.306 56.048 -0.119 0.000 1.147 189 H CB 2.001 31.628 29.762 -0.225 0.000 1.805 189 H HN -0.071 nan 8.280 nan 0.000 0.553 190 N N 0.555 119.249 118.700 -0.009 0.000 2.414 190 N HA -0.079 4.661 4.740 -0.000 0.000 0.189 190 N C 0.209 175.693 175.510 -0.044 0.000 1.039 190 N CA 0.294 53.345 53.050 0.001 0.000 0.889 190 N CB 0.594 39.071 38.487 -0.016 0.000 1.085 190 N HN 0.336 nan 8.380 nan 0.000 0.442 191 S N -0.189 115.373 115.700 -0.230 0.000 2.475 191 S HA 0.372 4.842 4.470 -0.000 0.000 0.281 191 S C -1.546 172.695 174.600 -0.597 0.000 1.198 191 S CA -0.497 57.530 58.200 -0.288 0.000 1.063 191 S CB 0.107 63.189 63.200 -0.196 0.000 0.972 191 S HN 0.223 nan 8.310 nan 0.000 0.486 192 Y N 2.317 122.335 120.300 -0.471 0.000 2.361 192 Y HA 0.450 5.000 4.550 -0.000 0.000 0.337 192 Y C 0.325 176.069 175.900 -0.260 0.000 0.965 192 Y CA -0.626 57.231 58.100 -0.405 0.000 1.091 192 Y CB 2.487 40.514 38.460 -0.722 0.000 1.182 192 Y HN 0.527 nan 8.280 nan 0.000 0.450 193 T N 2.635 117.234 114.554 0.074 0.000 2.916 193 T HA 0.464 4.814 4.350 -0.000 0.000 0.298 193 T C -1.184 173.449 174.700 -0.112 0.000 1.031 193 T CA -0.721 61.371 62.100 -0.013 0.000 0.993 193 T CB 0.645 69.475 68.868 -0.063 0.000 1.045 193 T HN 0.734 nan 8.240 nan 0.000 0.454 194 c N 2.180 120.587 118.600 -0.323 0.000 2.340 194 c HA 0.760 5.330 4.570 -0.000 0.000 0.323 194 c C -0.284 173.579 174.090 -0.378 0.000 1.260 194 c CA -0.935 54.985 56.329 -0.680 0.000 1.464 194 c CB -0.103 41.748 42.510 -1.099 0.000 2.156 194 c HN 0.900 nan 8.230 nan 0.000 0.476 195 E N 2.349 122.352 120.200 -0.328 0.000 2.129 195 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 195 E C -0.302 176.189 176.600 -0.182 0.000 0.900 195 E CA -0.232 56.052 56.400 -0.195 0.000 0.755 195 E CB 2.003 31.623 29.700 -0.132 0.000 1.117 195 E HN 0.936 nan 8.360 nan 0.000 0.410 196 A N 3.092 125.825 122.820 -0.145 0.000 2.274 196 A HA 0.449 4.769 4.320 -0.000 0.000 0.309 196 A C -0.197 177.338 177.584 -0.081 0.000 1.226 196 A CA -0.433 51.527 52.037 -0.128 0.000 0.853 196 A CB 0.833 19.750 19.000 -0.139 0.000 1.146 196 A HN 0.475 nan 8.150 nan 0.000 0.518 197 T N 3.361 117.876 114.554 -0.064 0.000 2.770 197 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 197 T C -0.650 174.054 174.700 0.007 0.000 0.988 197 T CA -0.086 61.997 62.100 -0.028 0.000 0.957 197 T CB 0.286 69.135 68.868 -0.032 0.000 0.930 197 T HN 0.739 nan 8.240 nan 0.000 0.443 198 H N 1.974 120.983 119.070 -0.102 0.000 3.016 198 H HA 0.262 4.818 4.556 -0.000 0.000 0.362 198 H C 0.673 175.969 175.328 -0.055 0.000 1.233 198 H CA -0.734 55.249 56.048 -0.108 0.000 1.124 198 H CB 1.916 31.591 29.762 -0.144 0.000 1.850 198 H HN 0.633 nan 8.280 nan 0.000 0.549 199 K N 0.371 120.438 120.400 -0.554 0.000 2.360 199 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 199 K C 1.076 177.604 176.600 -0.121 0.000 1.046 199 K CA 1.914 58.024 56.287 -0.295 0.000 0.945 199 K CB -0.151 32.163 32.500 -0.311 0.000 0.750 199 K HN 0.485 nan 8.250 nan 0.000 0.464 200 T N -2.133 112.423 114.554 0.002 0.000 3.098 200 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 200 T C 0.735 175.487 174.700 0.088 0.000 1.145 200 T CA 0.363 62.544 62.100 0.136 0.000 1.092 200 T CB 0.007 69.055 68.868 0.300 0.000 0.908 200 T HN 0.195 nan 8.240 nan 0.000 0.526 201 S N -0.119 115.616 115.700 0.058 0.000 2.537 201 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 201 S C 0.987 175.592 174.600 0.008 0.000 1.142 201 S CA -0.093 58.126 58.200 0.032 0.000 0.870 201 S CB 1.651 64.873 63.200 0.036 0.000 1.112 201 S HN 0.351 nan 8.310 nan 0.000 0.466 202 T N 0.303 114.858 114.554 0.002 0.000 2.985 202 T HA 0.141 4.491 4.350 -0.000 0.000 0.266 202 T C 0.917 175.612 174.700 -0.008 0.000 1.076 202 T CA 0.870 62.966 62.100 -0.007 0.000 1.135 202 T CB -0.502 68.362 68.868 -0.006 0.000 0.890 202 T HN 0.790 nan 8.240 nan 0.000 0.480 203 S N 2.249 117.947 115.700 -0.004 0.000 2.578 203 S HA 0.658 5.128 4.470 -0.000 0.000 0.283 203 S C -3.031 171.563 174.600 -0.011 0.000 1.195 203 S CA -1.679 56.516 58.200 -0.009 0.000 1.050 203 S CB 1.195 64.391 63.200 -0.008 0.000 1.012 203 S HN 0.107 nan 8.310 nan 0.000 0.511 204 P HA 0.348 nan 4.420 nan 0.000 0.275 204 P C -0.686 176.594 177.300 -0.033 0.000 1.228 204 P CA -0.562 62.520 63.100 -0.030 0.000 0.786 204 P CB 0.296 31.970 31.700 -0.044 0.000 0.927 205 I N 1.977 122.524 120.570 -0.039 0.000 2.379 205 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 205 I C -0.083 175.997 176.117 -0.063 0.000 1.063 205 I CA -0.379 60.896 61.300 -0.041 0.000 1.351 205 I CB 0.496 38.473 38.000 -0.038 0.000 1.410 205 I HN -0.031 nan 8.210 nan 0.000 0.505 206 V N 7.589 127.470 119.914 -0.054 0.000 2.398 206 V HA 0.422 4.541 4.120 -0.000 0.000 0.286 206 V C 0.103 176.163 176.094 -0.057 0.000 1.026 206 V CA -0.778 61.482 62.300 -0.068 0.000 0.868 206 V CB 1.547 33.337 31.823 -0.055 0.000 0.982 206 V HN 0.552 nan 8.190 nan 0.000 0.443 207 K N 2.696 123.052 120.400 -0.073 0.000 2.324 207 K HA 0.793 5.113 4.320 -0.000 0.000 0.253 207 K C -0.869 175.720 176.600 -0.019 0.000 0.932 207 K CA -0.433 55.830 56.287 -0.041 0.000 0.799 207 K CB 2.356 34.828 32.500 -0.047 0.000 1.154 207 K HN 0.690 nan 8.250 nan 0.000 0.425 208 S N 1.203 116.921 115.700 0.030 0.000 2.618 208 S HA 0.770 5.240 4.470 -0.000 0.000 0.277 208 S C -1.409 173.295 174.600 0.173 0.000 1.138 208 S CA -0.841 57.385 58.200 0.044 0.000 0.844 208 S CB 1.198 64.391 63.200 -0.012 0.000 1.127 208 S HN 0.516 nan 8.310 nan 0.000 0.474 209 F N -0.367 119.646 119.950 0.104 0.000 2.631 209 F HA 0.689 5.216 4.527 -0.000 0.000 0.308 209 F C -1.211 174.677 175.800 0.147 0.000 1.097 209 F CA -0.973 57.088 58.000 0.101 0.000 0.952 209 F CB 0.965 40.020 39.000 0.091 0.000 1.307 209 F HN 0.303 nan 8.300 nan 0.000 0.450 210 N N 2.159 121.023 118.700 0.273 0.000 2.421 210 N HA 0.293 5.033 4.740 -0.000 0.000 0.285 210 N C -0.838 174.892 175.510 0.368 0.000 1.027 210 N CA -0.663 52.504 53.050 0.195 0.000 0.918 210 N CB 2.020 40.573 38.487 0.110 0.000 1.152 210 N HN 0.736 nan 8.380 nan 0.000 0.485 211 R N 1.963 122.663 120.500 0.334 0.000 2.522 211 R HA -0.039 4.301 4.340 -0.000 0.000 0.284 211 R C -0.419 175.989 176.300 0.179 0.000 1.032 211 R CA 0.066 56.357 56.100 0.319 0.000 1.049 211 R CB -0.077 30.311 30.300 0.146 0.000 0.956 211 R HN 0.517 nan 8.270 nan 0.000 0.422 212 N N 2.937 121.733 118.700 0.158 0.000 2.641 212 N HA -0.200 4.540 4.740 -0.000 0.000 0.267 212 N C -1.299 174.263 175.510 0.086 0.000 1.087 212 N CA 1.229 54.338 53.050 0.097 0.000 0.731 212 N CB -0.649 37.880 38.487 0.071 0.000 0.886 212 N HN 0.750 nan 8.380 nan 0.000 0.547 213 E N 0.284 120.539 120.200 0.092 0.000 2.908 213 E HA 0.385 4.735 4.350 -0.000 0.000 0.291 213 E C -1.104 175.532 176.600 0.059 0.000 1.154 213 E CA -0.422 56.024 56.400 0.076 0.000 0.784 213 E CB 0.266 30.023 29.700 0.094 0.000 1.500 213 E HN 0.447 nan 8.360 nan 0.000 0.382 214 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 0.030 0.000 1.963 214 C CB 0.000 27.754 27.740 0.023 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568