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 2hvk_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 2 I N 1.524 122.079 120.570 -0.025 0.000 2.471 2 I HA 0.169 4.339 4.170 0.000 0.000 0.286 2 I C -0.153 175.948 176.117 -0.027 0.000 1.079 2 I CA -0.513 60.775 61.300 -0.021 0.000 1.398 2 I CB 0.454 38.435 38.000 -0.032 0.000 1.403 2 I HN 0.221 nan 8.210 nan 0.000 0.530 3 L N 8.539 129.758 121.223 -0.006 0.000 2.275 3 L HA 0.417 4.757 4.340 0.000 0.000 0.288 3 L C -0.864 176.009 176.870 0.006 0.000 1.046 3 L CA -0.260 54.582 54.840 0.003 0.000 0.805 3 L CB 0.949 43.017 42.059 0.016 0.000 1.193 3 L HN 0.342 nan 8.230 nan 0.000 0.426 4 L N 5.095 126.319 121.223 0.002 0.000 2.280 4 L HA 0.495 4.835 4.340 0.000 0.000 0.287 4 L C 0.101 176.994 176.870 0.039 0.000 1.023 4 L CA 0.108 54.949 54.840 0.001 0.000 0.819 4 L CB 1.291 43.320 42.059 -0.049 0.000 1.212 4 L HN 0.619 nan 8.230 nan 0.000 0.420 5 T N 3.667 118.255 114.554 0.057 0.000 2.749 5 T HA 0.413 4.763 4.350 0.000 0.000 0.287 5 T C -0.034 174.727 174.700 0.101 0.000 0.970 5 T CA -0.426 61.718 62.100 0.074 0.000 0.980 5 T CB 0.619 69.528 68.868 0.068 0.000 0.924 5 T HN 0.398 nan 8.240 nan 0.000 0.456 6 Q N 2.246 122.112 119.800 0.111 0.000 2.394 6 Q HA 0.552 4.892 4.340 0.000 0.000 0.259 6 Q C -0.652 175.428 176.000 0.133 0.000 1.021 6 Q CA -0.472 55.424 55.803 0.154 0.000 0.805 6 Q CB 1.527 30.366 28.738 0.167 0.000 1.226 6 Q HN 0.585 nan 8.270 nan 0.000 0.476 7 S N 3.049 118.827 115.700 0.130 0.000 2.548 7 S HA 0.653 5.123 4.470 0.000 0.000 0.276 7 S C -2.500 172.152 174.600 0.087 0.000 1.129 7 S CA -1.249 57.008 58.200 0.096 0.000 0.931 7 S CB 1.198 64.441 63.200 0.072 0.000 1.068 7 S HN 0.401 nan 8.310 nan 0.000 0.480 8 P HA 0.342 nan 4.420 nan 0.000 0.274 8 P C 0.365 177.715 177.300 0.083 0.000 1.246 8 P CA -0.455 62.679 63.100 0.058 0.000 0.795 8 P CB 0.838 32.557 31.700 0.031 0.000 1.006 9 A N 1.390 124.254 122.820 0.073 0.000 2.119 9 A HA 0.129 4.449 4.320 0.000 0.000 0.216 9 A C 1.156 178.794 177.584 0.090 0.000 1.152 9 A CA 0.773 52.859 52.037 0.081 0.000 0.708 9 A CB -0.529 18.508 19.000 0.061 0.000 0.805 9 A HN 0.542 nan 8.150 nan 0.000 0.460 10 I N -0.295 120.320 120.570 0.076 0.000 2.569 10 I HA 0.378 4.548 4.170 0.000 0.000 0.290 10 I C -1.611 174.533 176.117 0.046 0.000 1.088 10 I CA -0.788 60.559 61.300 0.079 0.000 1.047 10 I CB 2.246 40.285 38.000 0.065 0.000 1.237 10 I HN -0.078 nan 8.210 nan 0.000 0.421 11 L N 4.710 125.956 121.223 0.037 0.000 2.349 11 L HA 0.472 4.812 4.340 0.000 0.000 0.278 11 L C -0.422 176.434 176.870 -0.023 0.000 0.996 11 L CA -0.103 54.708 54.840 -0.049 0.000 0.825 11 L CB 1.802 43.737 42.059 -0.206 0.000 1.243 11 L HN 0.485 nan 8.230 nan 0.000 0.412 12 S N 3.147 118.836 115.700 -0.019 0.000 2.433 12 S HA 0.776 5.246 4.470 0.000 0.000 0.310 12 S C -0.580 174.007 174.600 -0.022 0.000 1.097 12 S CA -0.509 57.697 58.200 0.010 0.000 1.103 12 S CB 1.719 64.942 63.200 0.037 0.000 0.992 12 S HN 0.427 nan 8.310 nan 0.000 0.469 13 V N 2.796 122.697 119.914 -0.022 0.000 3.078 13 V HA 0.676 4.796 4.120 0.000 0.000 0.311 13 V C -0.488 175.588 176.094 -0.031 0.000 1.138 13 V CA -0.512 61.760 62.300 -0.047 0.000 1.007 13 V CB 2.542 34.310 31.823 -0.091 0.000 1.045 13 V HN 0.811 nan 8.190 nan 0.000 0.432 14 S N 4.479 120.154 115.700 -0.041 0.000 2.616 14 S HA 0.564 5.034 4.470 0.000 0.000 0.277 14 S C -2.703 171.864 174.600 -0.054 0.000 1.234 14 S CA -0.900 57.274 58.200 -0.043 0.000 1.028 14 S CB 1.409 64.586 63.200 -0.037 0.000 0.988 14 S HN 0.751 nan 8.310 nan 0.000 0.522 15 P HA 0.127 nan 4.420 nan 0.000 0.262 15 P C 0.907 178.174 177.300 -0.056 0.000 1.182 15 P CA 1.158 64.224 63.100 -0.058 0.000 0.761 15 P CB 0.085 31.748 31.700 -0.061 0.000 0.795 16 G N 1.591 110.355 108.800 -0.060 0.000 2.205 16 G HA2 -0.285 3.675 3.960 0.000 0.000 0.261 16 G HA3 -0.285 3.675 3.960 0.000 0.000 0.261 16 G C 0.294 175.152 174.900 -0.070 0.000 0.980 16 G CA 0.037 45.100 45.100 -0.062 0.000 0.632 16 G HN 0.605 nan 8.290 nan 0.000 0.533 17 E N 0.269 120.424 120.200 -0.074 0.000 2.374 17 E HA 0.483 4.833 4.350 0.000 0.000 0.260 17 E C 0.607 177.144 176.600 -0.105 0.000 1.101 17 E CA -0.859 55.493 56.400 -0.081 0.000 0.907 17 E CB 0.444 30.098 29.700 -0.075 0.000 1.014 17 E HN 0.347 nan 8.360 nan 0.000 0.427 18 R N 2.181 122.617 120.500 -0.108 0.000 2.308 18 R HA 0.344 4.684 4.340 0.000 0.000 0.305 18 R C -1.238 174.964 176.300 -0.162 0.000 1.053 18 R CA -0.401 55.620 56.100 -0.132 0.000 0.957 18 R CB 1.197 31.431 30.300 -0.111 0.000 1.022 18 R HN 0.305 nan 8.270 nan 0.000 0.461 19 V N 2.862 122.649 119.914 -0.213 0.000 2.823 19 V HA 0.556 4.676 4.120 0.000 0.000 0.312 19 V C -1.226 174.658 176.094 -0.350 0.000 1.072 19 V CA -0.375 61.741 62.300 -0.307 0.000 0.937 19 V CB 2.625 34.210 31.823 -0.397 0.000 1.013 19 V HN 0.892 nan 8.190 nan 0.000 0.430 20 S N 5.238 120.694 115.700 -0.407 0.000 2.594 20 S HA 0.687 5.157 4.470 0.000 0.000 0.296 20 S C -1.147 173.218 174.600 -0.391 0.000 1.124 20 S CA -0.256 57.757 58.200 -0.311 0.000 1.011 20 S CB 1.204 64.307 63.200 -0.162 0.000 1.016 20 S HN 0.518 nan 8.310 nan 0.000 0.485 21 F N 1.771 121.598 119.950 -0.204 0.000 2.404 21 F HA 0.586 5.113 4.527 0.000 0.000 0.339 21 F C 0.959 176.783 175.800 0.041 0.000 1.105 21 F CA -0.500 57.433 58.000 -0.111 0.000 1.087 21 F CB 1.463 40.336 39.000 -0.213 0.000 1.143 21 F HN 0.446 nan 8.300 nan 0.000 0.491 22 S N 2.205 118.105 115.700 0.333 0.000 2.509 22 S HA 0.654 5.124 4.470 0.000 0.000 0.297 22 S C -1.167 173.699 174.600 0.444 0.000 1.118 22 S CA -0.480 57.924 58.200 0.339 0.000 1.074 22 S CB 1.160 64.471 63.200 0.186 0.000 1.038 22 S HN 0.851 nan 8.310 nan 0.000 0.498 23 c N 5.860 124.725 118.600 0.441 0.000 2.505 23 c HA 0.670 5.241 4.570 0.000 0.000 0.342 23 c C -0.663 173.599 174.090 0.287 0.000 1.121 23 c CA -0.619 55.888 56.329 0.297 0.000 1.306 23 c CB 0.272 42.849 42.510 0.111 0.000 1.897 23 c HN 1.073 nan 8.230 nan 0.000 0.446 24 R N 4.447 125.061 120.500 0.189 0.000 2.387 24 R HA 0.743 5.083 4.340 0.000 0.000 0.314 24 R C -0.267 176.113 176.300 0.134 0.000 0.958 24 R CA -0.111 56.090 56.100 0.167 0.000 0.846 24 R CB 1.456 31.822 30.300 0.109 0.000 1.147 24 R HN 0.895 nan 8.270 nan 0.000 0.447 25 A N 2.278 125.198 122.820 0.166 0.000 2.310 25 A HA 0.243 4.564 4.320 0.000 0.000 0.299 25 A C 0.979 178.609 177.584 0.077 0.000 1.147 25 A CA -0.350 51.751 52.037 0.106 0.000 0.818 25 A CB 1.080 20.166 19.000 0.143 0.000 1.096 25 A HN 0.974 nan 8.150 nan 0.000 0.495 26 S N 0.867 116.595 115.700 0.048 0.000 2.474 26 S HA -0.035 4.435 4.470 0.000 0.000 0.235 26 S C 0.599 175.223 174.600 0.040 0.000 0.997 26 S CA 1.137 59.360 58.200 0.039 0.000 0.949 26 S CB -0.533 62.684 63.200 0.028 0.000 0.766 26 S HN 0.912 nan 8.310 nan 0.000 0.517 27 Q N -0.548 119.280 119.800 0.047 0.000 2.565 27 Q HA 0.586 4.926 4.340 0.000 0.000 0.294 27 Q C -1.149 174.891 176.000 0.066 0.000 1.005 27 Q CA -0.926 54.905 55.803 0.047 0.000 0.771 27 Q CB 1.115 29.877 28.738 0.039 0.000 1.486 27 Q HN -0.035 nan 8.270 nan 0.000 0.422 28 S N 0.704 116.441 115.700 0.060 0.000 2.498 28 S HA 0.235 4.705 4.470 0.000 0.000 0.281 28 S C 0.472 175.125 174.600 0.089 0.000 1.265 28 S CA -0.370 57.876 58.200 0.077 0.000 1.071 28 S CB -0.355 62.877 63.200 0.052 0.000 0.894 28 S HN 0.549 nan 8.310 nan 0.000 0.491 29 I N 2.749 123.402 120.570 0.138 0.000 3.658 29 I HA 0.507 4.677 4.170 0.000 0.000 0.328 29 I C 1.001 177.198 176.117 0.133 0.000 1.567 29 I CA -0.434 60.927 61.300 0.100 0.000 1.078 29 I CB -0.393 37.624 38.000 0.028 0.000 1.267 29 I HN 0.803 nan 8.210 nan 0.000 0.495 30 G N 3.008 111.904 108.800 0.160 0.000 2.660 30 G HA2 -0.415 3.545 3.960 0.000 0.000 0.321 30 G HA3 -0.415 3.545 3.960 0.000 0.000 0.321 30 G C 0.669 175.731 174.900 0.269 0.000 1.246 30 G CA 1.232 46.426 45.100 0.157 0.000 1.000 30 G HN 0.769 nan 8.290 nan 0.000 0.550 31 T N -2.669 112.005 114.554 0.199 0.000 3.228 31 T HA 0.441 4.791 4.350 0.000 0.000 0.278 31 T C 0.100 174.827 174.700 0.046 0.000 1.014 31 T CA 0.780 63.024 62.100 0.240 0.000 0.904 31 T CB 0.572 69.571 68.868 0.218 0.000 1.110 31 T HN 0.328 nan 8.240 nan 0.000 0.541 32 D N 1.923 122.282 120.400 -0.069 0.000 3.032 32 D HA 0.325 4.965 4.640 0.000 0.000 0.241 32 D C -0.431 175.449 176.300 -0.701 0.000 1.196 32 D CA -0.061 53.794 54.000 -0.241 0.000 0.927 32 D CB 0.050 40.787 40.800 -0.105 0.000 1.129 32 D HN 0.431 nan 8.370 nan 0.000 0.458 33 I N 0.679 120.698 120.570 -0.918 0.000 2.569 33 I HA 0.220 4.390 4.170 0.000 0.000 0.296 33 I C -0.921 174.497 176.117 -1.165 0.000 1.028 33 I CA -0.608 60.015 61.300 -1.129 0.000 1.082 33 I CB 1.576 38.768 38.000 -1.346 0.000 1.264 33 I HN 0.025 nan 8.210 nan 0.000 0.429 34 H N 4.432 123.164 119.070 -0.564 0.000 2.768 34 H HA 0.360 4.916 4.556 0.000 0.000 0.371 34 H C -1.735 173.258 175.328 -0.558 0.000 1.151 34 H CA -0.591 55.166 56.048 -0.484 0.000 1.165 34 H CB 1.190 30.662 29.762 -0.483 0.000 1.722 34 H HN 0.546 nan 8.280 nan 0.000 0.543 35 W N 1.586 122.703 121.300 -0.305 0.000 2.573 35 W HA 0.461 5.121 4.660 0.000 0.000 0.326 35 W C -0.884 175.353 176.519 -0.471 0.000 1.049 35 W CA -0.515 56.697 57.345 -0.221 0.000 1.220 35 W CB 1.075 30.480 29.460 -0.092 0.000 1.373 35 W HN 0.397 nan 8.180 nan 0.000 0.507 36 Y N 1.034 121.516 120.300 0.304 0.000 2.499 36 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 36 Y C -0.084 175.868 175.900 0.086 0.000 0.987 36 Y CA -1.444 56.748 58.100 0.153 0.000 1.044 36 Y CB 2.035 40.569 38.460 0.124 0.000 1.245 36 Y HN 0.307 nan 8.280 nan 0.000 0.461 37 Q N 2.747 122.575 119.800 0.047 0.000 2.316 37 Q HA 0.397 4.737 4.340 0.000 0.000 0.264 37 Q C -1.501 174.406 176.000 -0.155 0.000 0.987 37 Q CA -0.846 54.779 55.803 -0.296 0.000 0.852 37 Q CB 1.833 30.351 28.738 -0.367 0.000 1.287 37 Q HN 0.823 nan 8.270 nan 0.000 0.448 38 Q N 4.244 123.931 119.800 -0.188 0.000 2.303 38 Q HA 0.358 4.698 4.340 0.000 0.000 0.267 38 Q C -1.210 174.732 176.000 -0.097 0.000 1.011 38 Q CA -0.476 55.284 55.803 -0.072 0.000 0.740 38 Q CB 1.325 30.089 28.738 0.043 0.000 1.250 38 Q HN 0.642 nan 8.270 nan 0.000 0.458 39 R N 0.994 121.445 120.500 -0.082 0.000 2.577 39 R HA 0.319 4.660 4.340 0.000 0.000 0.269 39 R C -0.151 176.131 176.300 -0.030 0.000 1.084 39 R CA -0.369 55.698 56.100 -0.056 0.000 1.163 39 R CB 0.685 30.959 30.300 -0.043 0.000 1.100 39 R HN 0.524 nan 8.270 nan 0.000 0.547 40 T N 3.249 117.793 114.554 -0.018 0.000 2.891 40 T HA -0.069 4.281 4.350 0.000 0.000 0.296 40 T C 0.563 175.255 174.700 -0.014 0.000 1.025 40 T CA 0.338 62.434 62.100 -0.007 0.000 1.149 40 T CB -0.106 68.760 68.868 -0.004 0.000 1.007 40 T HN 0.651 nan 8.240 nan 0.000 0.528 41 N N 0.210 118.904 118.700 -0.011 0.000 2.708 41 N HA -0.142 4.598 4.740 0.000 0.000 0.251 41 N C 0.312 175.807 175.510 -0.026 0.000 1.123 41 N CA 1.368 54.408 53.050 -0.017 0.000 0.739 41 N CB -1.192 37.286 38.487 -0.015 0.000 1.113 41 N HN 0.872 nan 8.380 nan 0.000 0.561 42 G N -0.799 107.983 108.800 -0.031 0.000 2.568 42 G HA2 0.647 4.607 3.960 0.000 0.000 0.313 42 G HA3 0.647 4.607 3.960 0.000 0.000 0.313 42 G C -0.114 174.757 174.900 -0.048 0.000 1.227 42 G CA 0.154 45.233 45.100 -0.037 0.000 0.979 42 G HN 0.218 nan 8.290 nan 0.000 0.486 43 S N 0.106 115.775 115.700 -0.051 0.000 2.646 43 S HA 0.652 5.122 4.470 0.000 0.000 0.276 43 S C -2.619 171.942 174.600 -0.064 0.000 1.222 43 S CA -1.067 57.092 58.200 -0.068 0.000 1.014 43 S CB 1.494 64.657 63.200 -0.061 0.000 0.991 43 S HN 0.328 nan 8.310 nan 0.000 0.533 44 P HA 0.257 nan 4.420 nan 0.000 0.269 44 P C -0.673 176.649 177.300 0.037 0.000 1.215 44 P CA -0.259 62.813 63.100 -0.047 0.000 0.780 44 P CB 0.354 31.948 31.700 -0.177 0.000 0.898 45 R N 2.741 123.302 120.500 0.102 0.000 2.502 45 R HA 0.393 4.733 4.340 0.000 0.000 0.300 45 R C -1.191 175.175 176.300 0.110 0.000 0.984 45 R CA -1.022 55.126 56.100 0.080 0.000 0.882 45 R CB 0.720 31.011 30.300 -0.016 0.000 1.180 45 R HN 0.334 nan 8.270 nan 0.000 0.444 46 L N 5.539 126.816 121.223 0.090 0.000 2.513 46 L HA 0.106 4.446 4.340 0.000 0.000 0.272 46 L C -0.070 176.694 176.870 -0.177 0.000 1.187 46 L CA 0.681 55.428 54.840 -0.156 0.000 0.895 46 L CB 0.673 42.652 42.059 -0.134 0.000 1.147 46 L HN 0.868 nan 8.230 nan 0.000 0.483 47 L N 5.224 126.313 121.223 -0.223 0.000 2.433 47 L HA 0.319 4.659 4.340 0.000 0.000 0.200 47 L C -0.032 176.772 176.870 -0.110 0.000 1.059 47 L CA 0.012 54.728 54.840 -0.206 0.000 0.835 47 L CB 0.190 42.093 42.059 -0.259 0.000 1.076 47 L HN 0.441 nan 8.230 nan 0.000 0.481 48 I N 0.831 121.374 120.570 -0.045 0.000 2.686 48 I HA 0.262 4.432 4.170 0.000 0.000 0.295 48 I C -0.794 175.346 176.117 0.040 0.000 1.114 48 I CA -0.448 60.883 61.300 0.051 0.000 1.038 48 I CB 2.111 40.207 38.000 0.159 0.000 1.238 48 I HN 0.155 nan 8.210 nan 0.000 0.420 49 K N 4.120 124.556 120.400 0.060 0.000 2.328 49 K HA 0.570 4.890 4.320 0.000 0.000 0.246 49 K C -1.068 175.632 176.600 0.166 0.000 0.955 49 K CA -0.668 55.648 56.287 0.048 0.000 0.817 49 K CB 1.481 33.903 32.500 -0.129 0.000 1.208 49 K HN 0.422 nan 8.250 nan 0.000 0.432 50 Y N 1.002 121.451 120.300 0.248 0.000 3.037 50 Y HA -0.341 4.209 4.550 0.000 0.000 0.204 50 Y C 1.097 177.026 175.900 0.048 0.000 1.275 50 Y CA 0.739 58.869 58.100 0.050 0.000 1.066 50 Y CB -2.349 36.166 38.460 0.092 0.000 1.305 50 Y HN 1.062 nan 8.280 nan 0.000 0.499 51 A N -1.361 121.519 122.820 0.101 0.000 3.310 51 A HA -0.424 3.896 4.320 0.000 0.000 0.240 51 A C 1.723 179.472 177.584 0.274 0.000 0.530 51 A CA 2.859 55.041 52.037 0.241 0.000 1.129 51 A CB -2.051 17.157 19.000 0.348 0.000 1.333 51 A HN 1.698 nan 8.150 nan 0.000 0.674 52 S N -1.489 114.341 115.700 0.217 0.000 2.820 52 S HA 0.338 4.808 4.470 0.000 0.000 0.265 52 S C -0.099 174.585 174.600 0.140 0.000 1.043 52 S CA 0.517 58.816 58.200 0.165 0.000 1.245 52 S CB 0.083 63.365 63.200 0.137 0.000 1.187 52 S HN 0.626 nan 8.310 nan 0.000 0.673 53 E N 2.666 122.966 120.200 0.167 0.000 2.290 53 E HA 0.378 4.729 4.350 0.000 0.000 0.277 53 E C -0.536 176.129 176.600 0.107 0.000 1.035 53 E CA -0.172 56.314 56.400 0.144 0.000 0.873 53 E CB 0.910 30.733 29.700 0.205 0.000 1.029 53 E HN 0.280 nan 8.360 nan 0.000 0.419 54 S N 2.818 118.567 115.700 0.082 0.000 2.579 54 S HA 0.177 4.647 4.470 0.000 0.000 0.275 54 S C 0.210 174.838 174.600 0.046 0.000 1.345 54 S CA -0.374 57.863 58.200 0.061 0.000 1.031 54 S CB 0.462 63.696 63.200 0.057 0.000 0.892 54 S HN 0.321 nan 8.310 nan 0.000 0.529 55 I N 2.397 122.981 120.570 0.024 0.000 2.433 55 I HA 0.230 4.400 4.170 0.000 0.000 0.292 55 I C 0.618 176.740 176.117 0.008 0.000 1.001 55 I CA -0.667 60.636 61.300 0.006 0.000 1.119 55 I CB 1.446 39.428 38.000 -0.029 0.000 1.289 55 I HN 0.711 nan 8.210 nan 0.000 0.438 56 S N 3.521 119.228 115.700 0.012 0.000 2.537 56 S HA 0.436 4.906 4.470 0.000 0.000 0.286 56 S C 1.052 175.656 174.600 0.007 0.000 1.299 56 S CA 0.374 58.582 58.200 0.013 0.000 1.067 56 S CB 0.941 64.149 63.200 0.014 0.000 0.864 56 S HN 1.284 nan 8.310 nan 0.000 0.494 57 G N 2.257 111.064 108.800 0.013 0.000 2.238 57 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 57 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 57 G C -0.023 174.884 174.900 0.012 0.000 0.996 57 G CA -0.098 45.008 45.100 0.010 0.000 0.632 57 G HN 0.688 nan 8.290 nan 0.000 0.503 58 I N 2.397 122.973 120.570 0.010 0.000 2.365 58 I HA 0.354 4.524 4.170 0.000 0.000 0.291 58 I C -1.745 174.433 176.117 0.103 0.000 1.004 58 I CA -2.722 58.586 61.300 0.012 0.000 1.311 58 I CB 0.538 38.505 38.000 -0.055 0.000 1.401 58 I HN -0.119 nan 8.210 nan 0.000 0.491 59 P HA 0.006 nan 4.420 nan 0.000 0.264 59 P C 0.964 178.393 177.300 0.216 0.000 1.183 59 P CA 0.115 63.340 63.100 0.208 0.000 0.763 59 P CB 0.473 32.335 31.700 0.270 0.000 0.807 60 S N 3.140 118.907 115.700 0.112 0.000 2.465 60 S HA -0.232 4.238 4.470 0.000 0.000 0.241 60 S C 1.802 176.434 174.600 0.053 0.000 1.000 60 S CA 0.724 58.971 58.200 0.078 0.000 0.964 60 S CB -0.590 62.634 63.200 0.040 0.000 0.763 60 S HN 0.457 nan 8.310 nan 0.000 0.512 61 R N 0.244 120.756 120.500 0.019 0.000 2.139 61 R HA -0.029 4.311 4.340 0.000 0.000 0.243 61 R C -0.465 175.692 176.300 -0.239 0.000 1.145 61 R CA 0.927 56.940 56.100 -0.146 0.000 0.976 61 R CB -0.228 29.921 30.300 -0.252 0.000 0.866 61 R HN 0.471 nan 8.270 nan 0.000 0.449 62 F N 0.503 120.442 119.950 -0.018 0.000 2.404 62 F HA 0.206 4.734 4.527 0.000 0.000 0.345 62 F C 0.423 176.197 175.800 -0.044 0.000 1.110 62 F CA -0.177 57.800 58.000 -0.039 0.000 1.130 62 F CB 1.692 40.677 39.000 -0.026 0.000 1.129 62 F HN -0.010 nan 8.300 nan 0.000 0.500 63 S N 1.352 117.108 115.700 0.093 0.000 2.607 63 S HA 0.943 5.413 4.470 0.000 0.000 0.273 63 S C -0.748 173.847 174.600 -0.008 0.000 1.148 63 S CA -0.761 57.465 58.200 0.044 0.000 0.833 63 S CB 1.802 65.010 63.200 0.014 0.000 1.130 63 S HN 0.946 nan 8.310 nan 0.000 0.470 64 G N 0.075 108.890 108.800 0.025 0.000 2.619 64 G HA2 0.784 4.744 3.960 0.000 0.000 0.296 64 G HA3 0.784 4.744 3.960 0.000 0.000 0.296 64 G C -0.849 174.114 174.900 0.105 0.000 1.334 64 G CA -0.372 44.751 45.100 0.039 0.000 0.934 64 G HN 1.722 nan 8.290 nan 0.000 0.476 65 S N -1.236 114.556 115.700 0.154 0.000 2.615 65 S HA 0.944 5.414 4.470 0.000 0.000 0.269 65 S C -0.103 174.603 174.600 0.178 0.000 1.161 65 S CA 0.134 58.417 58.200 0.138 0.000 0.817 65 S CB 1.579 64.817 63.200 0.063 0.000 1.131 65 S HN 2.737 nan 8.310 nan 0.000 0.467 66 G N 0.004 108.847 108.800 0.072 0.000 2.515 66 G HA2 0.455 4.415 3.960 0.000 0.000 0.686 66 G HA3 0.455 4.415 3.960 0.000 0.000 0.686 66 G C -0.542 174.262 174.900 -0.160 0.000 1.274 66 G CA 0.115 45.145 45.100 -0.116 0.000 0.874 66 G HN 2.458 nan 8.290 nan 0.000 0.631 67 S N -0.755 114.665 115.700 -0.468 0.000 2.578 67 S HA 0.990 5.460 4.470 0.000 0.000 0.272 67 S C 0.969 175.342 174.600 -0.379 0.000 1.145 67 S CA 0.751 58.803 58.200 -0.248 0.000 0.835 67 S CB 1.342 64.529 63.200 -0.022 0.000 1.104 67 S HN 3.188 nan 8.310 nan 0.000 0.458 68 G N 1.584 110.338 108.800 -0.077 0.000 3.127 68 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 68 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 68 G C 0.862 175.775 174.900 0.022 0.000 1.491 68 G CA 1.251 46.331 45.100 -0.033 0.000 1.029 68 G HN 2.279 nan 8.290 nan 0.000 0.582 69 T N -2.375 112.116 114.554 -0.105 0.000 2.975 69 T HA 0.401 4.751 4.350 0.000 0.000 0.257 69 T C 0.049 174.716 174.700 -0.055 0.000 1.003 69 T CA 1.086 63.205 62.100 0.031 0.000 0.932 69 T CB 0.693 69.579 68.868 0.029 0.000 1.087 69 T HN 0.463 nan 8.240 nan 0.000 0.512 70 D N 1.076 121.244 120.400 -0.387 0.000 2.408 70 D HA 0.537 5.177 4.640 0.000 0.000 0.243 70 D C -1.377 174.571 176.300 -0.586 0.000 1.075 70 D CA -0.253 53.578 54.000 -0.280 0.000 0.832 70 D CB 1.500 42.210 40.800 -0.151 0.000 1.162 70 D HN 0.232 nan 8.370 nan 0.000 0.515 71 F N 0.187 120.219 119.950 0.135 0.000 2.577 71 F HA 0.459 4.986 4.527 0.000 0.000 0.318 71 F C 0.526 176.521 175.800 0.325 0.000 1.065 71 F CA -0.588 57.547 58.000 0.224 0.000 0.929 71 F CB 2.336 41.484 39.000 0.247 0.000 1.237 71 F HN -0.085 nan 8.300 nan 0.000 0.468 72 T N 2.858 117.686 114.554 0.456 0.000 2.916 72 T HA 0.538 4.888 4.350 0.000 0.000 0.298 72 T C -1.750 172.935 174.700 -0.025 0.000 1.031 72 T CA -0.481 61.758 62.100 0.232 0.000 0.993 72 T CB 1.865 70.786 68.868 0.088 0.000 1.045 72 T HN 0.453 nan 8.240 nan 0.000 0.454 73 L N 2.732 123.691 121.223 -0.439 0.000 2.305 73 L HA 0.775 5.115 4.340 0.000 0.000 0.284 73 L C -0.608 176.114 176.870 -0.248 0.000 1.013 73 L CA 0.090 54.467 54.840 -0.772 0.000 0.819 73 L CB 1.375 42.374 42.059 -1.767 0.000 1.227 73 L HN 0.599 nan 8.230 nan 0.000 0.417 74 S N 5.657 121.260 115.700 -0.162 0.000 2.503 74 S HA 0.708 5.178 4.470 0.000 0.000 0.301 74 S C -0.527 173.986 174.600 -0.145 0.000 1.087 74 S CA -0.464 57.665 58.200 -0.118 0.000 1.042 74 S CB 1.414 64.551 63.200 -0.106 0.000 1.043 74 S HN 0.527 nan 8.310 nan 0.000 0.489 75 I N 2.832 123.278 120.570 -0.206 0.000 2.410 75 I HA 0.314 4.484 4.170 0.000 0.000 0.286 75 I C -0.499 175.455 176.117 -0.273 0.000 1.009 75 I CA -0.667 60.411 61.300 -0.369 0.000 1.111 75 I CB 1.592 39.342 38.000 -0.417 0.000 1.262 75 I HN 0.466 nan 8.210 nan 0.000 0.443 76 N N 3.857 122.406 118.700 -0.252 0.000 2.422 76 N HA 0.155 4.895 4.740 0.000 0.000 0.264 76 N C -0.085 175.324 175.510 -0.168 0.000 1.063 76 N CA 0.644 53.592 53.050 -0.170 0.000 0.959 76 N CB 0.675 39.087 38.487 -0.125 0.000 1.087 76 N HN 0.605 nan 8.380 nan 0.000 0.483 77 S N 1.931 117.549 115.700 -0.136 0.000 3.590 77 S HA -0.142 4.328 4.470 0.000 0.000 0.527 77 S C -0.328 174.195 174.600 -0.129 0.000 0.745 77 S CA -0.187 57.946 58.200 -0.113 0.000 1.392 77 S CB -1.216 61.930 63.200 -0.089 0.000 0.906 77 S HN 0.346 nan 8.310 nan 0.000 0.760 78 V N 5.267 125.107 119.914 -0.123 0.000 2.811 78 V HA 0.474 4.594 4.120 0.000 0.000 0.302 78 V C 0.724 176.779 176.094 -0.065 0.000 1.063 78 V CA 0.851 63.086 62.300 -0.107 0.000 1.088 78 V CB 1.200 32.971 31.823 -0.088 0.000 0.982 78 V HN 0.851 nan 8.190 nan 0.000 0.485 79 E N 1.916 122.093 120.200 -0.038 0.000 2.433 79 E HA 0.463 4.813 4.350 0.000 0.000 0.273 79 E C 0.432 177.037 176.600 0.009 0.000 0.950 79 E CA -0.617 55.772 56.400 -0.019 0.000 0.796 79 E CB 1.535 31.226 29.700 -0.016 0.000 1.330 79 E HN 0.247 nan 8.360 nan 0.000 0.455 80 S N 0.485 116.183 115.700 -0.002 0.000 2.389 80 S HA -0.300 4.170 4.470 0.000 0.000 0.231 80 S C 1.552 176.170 174.600 0.030 0.000 1.052 80 S CA 2.220 60.420 58.200 0.001 0.000 1.053 80 S CB -0.629 62.558 63.200 -0.021 0.000 0.886 80 S HN 0.731 nan 8.310 nan 0.000 0.456 81 E N 1.046 121.273 120.200 0.044 0.000 2.333 81 E HA -0.184 4.166 4.350 0.000 0.000 0.198 81 E C 0.607 177.286 176.600 0.132 0.000 1.007 81 E CA 1.279 57.721 56.400 0.070 0.000 0.845 81 E CB -0.265 29.479 29.700 0.073 0.000 0.766 81 E HN 0.400 nan 8.360 nan 0.000 0.507 82 D N 0.966 121.466 120.400 0.168 0.000 2.347 82 D HA 0.073 4.713 4.640 0.000 0.000 0.213 82 D C 0.574 177.066 176.300 0.320 0.000 0.985 82 D CA 0.260 54.443 54.000 0.305 0.000 0.879 82 D CB 0.032 40.981 40.800 0.248 0.000 0.919 82 D HN 0.295 nan 8.370 nan 0.000 0.526 83 I N 1.415 122.094 120.570 0.182 0.000 2.664 83 I HA 0.156 4.326 4.170 0.000 0.000 0.284 83 I C 0.655 176.845 176.117 0.122 0.000 1.154 83 I CA 0.210 61.604 61.300 0.158 0.000 1.402 83 I CB 0.190 38.228 38.000 0.063 0.000 1.395 83 I HN -0.057 nan 8.210 nan 0.000 0.545 84 A N 5.634 128.542 122.820 0.147 0.000 2.361 84 A HA 0.395 4.715 4.320 0.000 0.000 0.297 84 A C -1.477 176.082 177.584 -0.042 0.000 1.036 84 A CA -0.855 51.166 52.037 -0.027 0.000 0.589 84 A CB 0.650 19.523 19.000 -0.212 0.000 1.418 84 A HN 0.650 nan 8.150 nan 0.000 0.539 85 N N -0.567 118.025 118.700 -0.180 0.000 2.443 85 N HA 0.632 5.372 4.740 0.000 0.000 0.295 85 N C -1.822 173.429 175.510 -0.432 0.000 1.076 85 N CA -0.050 52.893 53.050 -0.178 0.000 0.919 85 N CB 1.050 39.460 38.487 -0.127 0.000 1.176 85 N HN 0.480 nan 8.380 nan 0.000 0.487 86 Y N 1.582 121.711 120.300 -0.286 0.000 2.376 86 Y HA 0.396 4.946 4.550 0.000 0.000 0.340 86 Y C -0.932 174.847 175.900 -0.201 0.000 0.965 86 Y CA -0.622 57.350 58.100 -0.213 0.000 1.078 86 Y CB 0.915 39.044 38.460 -0.552 0.000 1.193 86 Y HN 0.436 nan 8.280 nan 0.000 0.452 87 Y N 1.567 122.043 120.300 0.293 0.000 2.446 87 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 87 Y C 0.098 176.103 175.900 0.174 0.000 0.984 87 Y CA -1.421 56.820 58.100 0.236 0.000 1.058 87 Y CB 1.428 39.985 38.460 0.162 0.000 1.220 87 Y HN 0.728 nan 8.280 nan 0.000 0.455 88 c N 1.390 119.992 118.600 0.003 0.000 2.358 88 c HA 0.837 5.407 4.570 0.000 0.000 0.354 88 c C -0.650 173.348 174.090 -0.153 0.000 1.183 88 c CA -0.675 55.339 56.329 -0.524 0.000 2.150 88 c CB 1.478 43.291 42.510 -1.162 0.000 2.361 88 c HN 0.863 nan 8.230 nan 0.000 0.535 89 Q N 1.399 121.016 119.800 -0.305 0.000 2.309 89 Q HA 0.460 4.800 4.340 0.000 0.000 0.273 89 Q C -1.676 174.037 176.000 -0.478 0.000 1.040 89 Q CA -0.007 55.582 55.803 -0.357 0.000 0.834 89 Q CB 2.391 30.953 28.738 -0.293 0.000 1.345 89 Q HN 1.005 nan 8.270 nan 0.000 0.414 90 Q N 0.703 120.218 119.800 -0.476 0.000 2.266 90 Q HA 0.615 4.955 4.340 0.000 0.000 0.261 90 Q C -0.525 175.183 176.000 -0.487 0.000 0.985 90 Q CA -0.382 55.138 55.803 -0.472 0.000 0.873 90 Q CB 1.909 30.442 28.738 -0.342 0.000 1.306 90 Q HN 0.536 nan 8.270 nan 0.000 0.447 91 S N 0.479 115.893 115.700 -0.477 0.000 2.855 91 S HA 0.169 4.639 4.470 0.000 0.000 0.249 91 S C 0.397 174.939 174.600 -0.097 0.000 1.033 91 S CA -0.111 57.742 58.200 -0.578 0.000 1.038 91 S CB -0.259 62.479 63.200 -0.769 0.000 0.960 91 S HN 0.701 nan 8.310 nan 0.000 0.548 92 N N 1.992 120.656 118.700 -0.060 0.000 2.207 92 N HA 0.090 4.830 4.740 0.000 0.000 0.182 92 N C 0.432 176.009 175.510 0.110 0.000 1.020 92 N CA 0.855 53.925 53.050 0.033 0.000 0.858 92 N CB 0.214 38.703 38.487 0.003 0.000 0.991 92 N HN 0.398 nan 8.380 nan 0.000 0.427 93 R N -1.398 119.175 120.500 0.122 0.000 2.795 93 R HA 0.210 4.550 4.340 0.000 0.000 0.275 93 R C -1.638 174.788 176.300 0.210 0.000 0.981 93 R CA -0.883 55.316 56.100 0.164 0.000 0.917 93 R CB 1.206 31.570 30.300 0.106 0.000 1.202 93 R HN 0.122 nan 8.270 nan 0.000 0.469 94 W N 5.241 126.585 121.300 0.073 0.000 2.272 94 W HA 0.290 4.950 4.660 0.000 0.000 0.318 94 W C -1.794 174.726 176.519 0.002 0.000 1.255 94 W CA -0.950 56.400 57.345 0.008 0.000 1.200 94 W CB 0.727 30.156 29.460 -0.052 0.000 1.170 94 W HN 0.375 nan 8.180 nan 0.000 0.549 95 P HA 0.294 nan 4.420 nan 0.000 0.283 95 P C -0.851 176.129 177.300 -0.532 0.000 1.271 95 P CA -0.426 61.779 63.100 -1.492 0.000 0.841 95 P CB 0.979 31.613 31.700 -1.776 0.000 1.122 96 F N 0.534 120.126 119.950 -0.597 0.000 2.553 96 F HA 0.159 4.686 4.527 0.000 0.000 0.356 96 F C 1.424 176.957 175.800 -0.445 0.000 1.142 96 F CA 0.202 57.949 58.000 -0.420 0.000 1.322 96 F CB 0.706 39.480 39.000 -0.377 0.000 1.126 96 F HN 0.334 nan 8.300 nan 0.000 0.599 97 T N -0.321 114.081 114.554 -0.253 0.000 2.896 97 T HA 0.627 4.977 4.350 0.000 0.000 0.297 97 T C -1.069 173.389 174.700 -0.403 0.000 1.108 97 T CA -0.885 61.062 62.100 -0.255 0.000 1.004 97 T CB 1.923 70.709 68.868 -0.138 0.000 1.159 97 T HN 0.246 nan 8.240 nan 0.000 0.499 98 F N 0.139 120.040 119.950 -0.082 0.000 2.538 98 F HA 0.713 5.240 4.527 0.000 0.000 0.325 98 F C 1.163 176.952 175.800 -0.019 0.000 1.066 98 F CA -0.501 57.458 58.000 -0.069 0.000 0.946 98 F CB 1.855 40.796 39.000 -0.098 0.000 1.199 98 F HN 1.030 nan 8.300 nan 0.000 0.473 99 G N -0.158 108.779 108.800 0.229 0.000 2.599 99 G HA2 0.334 4.294 3.960 0.000 0.000 0.264 99 G HA3 0.334 4.294 3.960 0.000 0.000 0.264 99 G C 0.580 175.636 174.900 0.260 0.000 1.200 99 G CA -0.153 45.045 45.100 0.163 0.000 0.896 99 G HN 0.736 nan 8.290 nan 0.000 0.536 100 S N -0.996 114.813 115.700 0.181 0.000 2.561 100 S HA 0.379 4.849 4.470 0.000 0.000 0.225 100 S C 1.242 175.932 174.600 0.150 0.000 0.977 100 S CA 0.543 58.852 58.200 0.182 0.000 0.926 100 S CB -0.581 62.687 63.200 0.113 0.000 0.769 100 S HN 2.348 nan 8.310 nan 0.000 0.533 101 G N -0.226 108.591 108.800 0.029 0.000 2.777 101 G HA2 0.009 3.969 3.960 0.000 0.000 0.686 101 G HA3 0.009 3.969 3.960 0.000 0.000 0.686 101 G C -0.636 174.185 174.900 -0.132 0.000 1.177 101 G CA -0.515 44.347 45.100 -0.396 0.000 0.775 101 G HN 0.448 nan 8.290 nan 0.000 0.613 102 T N 1.813 116.331 114.554 -0.061 0.000 2.848 102 T HA 0.579 4.929 4.350 0.000 0.000 0.285 102 T C 0.120 174.949 174.700 0.215 0.000 0.995 102 T CA -0.562 61.635 62.100 0.161 0.000 0.970 102 T CB 1.740 70.849 68.868 0.401 0.000 0.976 102 T HN 0.800 nan 8.240 nan 0.000 0.441 103 K N 2.900 123.417 120.400 0.195 0.000 2.201 103 K HA 0.574 4.894 4.320 0.000 0.000 0.278 103 K C -0.995 175.785 176.600 0.300 0.000 1.027 103 K CA -0.819 55.597 56.287 0.214 0.000 0.909 103 K CB 0.538 33.114 32.500 0.127 0.000 1.062 103 K HN 0.366 nan 8.250 nan 0.000 0.465 104 L N 3.457 124.909 121.223 0.382 0.000 2.275 104 L HA 0.457 4.797 4.340 0.000 0.000 0.288 104 L C -0.741 176.250 176.870 0.202 0.000 1.046 104 L CA 0.207 55.243 54.840 0.327 0.000 0.805 104 L CB 1.038 43.390 42.059 0.489 0.000 1.193 104 L HN 0.853 nan 8.230 nan 0.000 0.426 105 E N 5.217 125.499 120.200 0.137 0.000 2.238 105 E HA 0.516 4.866 4.350 0.000 0.000 0.267 105 E C -1.472 175.188 176.600 0.101 0.000 0.887 105 E CA -0.714 55.765 56.400 0.133 0.000 0.769 105 E CB 1.562 31.351 29.700 0.147 0.000 1.187 105 E HN 0.677 nan 8.360 nan 0.000 0.416 106 I N 3.447 124.079 120.570 0.102 0.000 2.404 106 I HA 0.294 4.464 4.170 0.000 0.000 0.293 106 I C -0.298 175.856 176.117 0.060 0.000 0.992 106 I CA -0.911 60.418 61.300 0.048 0.000 1.149 106 I CB 1.822 39.821 38.000 -0.002 0.000 1.315 106 I HN 0.342 nan 8.210 nan 0.000 0.446 107 K N 7.080 127.493 120.400 0.022 0.000 2.257 107 K HA 0.330 4.650 4.320 0.000 0.000 0.270 107 K C -0.258 176.238 176.600 -0.173 0.000 1.098 107 K CA -0.526 55.770 56.287 0.016 0.000 0.943 107 K CB 0.746 33.293 32.500 0.078 0.000 1.316 107 K HN 0.575 nan 8.250 nan 0.000 0.447 108 R N 0.691 120.880 120.500 -0.519 0.000 2.719 108 R HA 0.657 4.997 4.340 0.000 0.000 0.233 108 R C -0.330 175.726 176.300 -0.406 0.000 1.257 108 R CA -0.930 54.898 56.100 -0.452 0.000 1.109 108 R CB 0.461 30.478 30.300 -0.472 0.000 1.447 108 R HN 0.293 nan 8.270 nan 0.000 0.537 109 A N 0.979 123.676 122.820 -0.204 0.000 2.407 109 A HA 0.141 4.461 4.320 0.000 0.000 0.248 109 A C -0.506 177.105 177.584 0.045 0.000 1.082 109 A CA -0.480 51.528 52.037 -0.049 0.000 0.785 109 A CB -0.051 18.940 19.000 -0.015 0.000 1.020 109 A HN 0.728 nan 8.150 nan 0.000 0.489 110 D N 0.448 120.964 120.400 0.193 0.000 2.449 110 D HA 0.407 5.047 4.640 0.000 0.000 0.236 110 D C 0.101 176.558 176.300 0.261 0.000 1.149 110 D CA 1.397 55.604 54.000 0.344 0.000 0.878 110 D CB 0.972 41.939 40.800 0.279 0.000 1.198 110 D HN 0.729 nan 8.370 nan 0.000 0.446 111 A N 0.869 123.885 122.820 0.327 0.000 2.437 111 A HA 0.619 4.939 4.320 0.000 0.000 0.293 111 A C -0.360 177.313 177.584 0.148 0.000 1.038 111 A CA -0.686 51.475 52.037 0.207 0.000 0.708 111 A CB 1.441 20.544 19.000 0.172 0.000 1.251 111 A HN 0.553 nan 8.150 nan 0.000 0.409 112 A N 3.885 126.761 122.820 0.094 0.000 2.445 112 A HA 0.669 4.989 4.320 0.000 0.000 0.242 112 A C -2.131 175.446 177.584 -0.011 0.000 1.075 112 A CA -1.001 51.039 52.037 0.005 0.000 0.777 112 A CB -0.354 18.675 19.000 0.049 0.000 1.013 112 A HN 0.607 nan 8.150 nan 0.000 0.493 113 P HA 0.225 nan 4.420 nan 0.000 0.277 113 P C -0.575 176.759 177.300 0.057 0.000 1.240 113 P CA -0.066 63.067 63.100 0.055 0.000 0.798 113 P CB 0.854 32.514 31.700 -0.067 0.000 0.979 114 T N 1.850 116.467 114.554 0.104 0.000 2.733 114 T HA 0.291 4.641 4.350 0.000 0.000 0.294 114 T C 0.143 174.902 174.700 0.097 0.000 0.956 114 T CA -0.272 61.877 62.100 0.082 0.000 0.987 114 T CB 0.205 69.126 68.868 0.090 0.000 0.920 114 T HN 0.088 nan 8.240 nan 0.000 0.470 115 V N 3.628 123.573 119.914 0.052 0.000 2.472 115 V HA 0.592 4.712 4.120 0.000 0.000 0.290 115 V C 0.169 176.268 176.094 0.008 0.000 1.037 115 V CA -0.604 61.718 62.300 0.037 0.000 0.908 115 V CB 1.693 33.501 31.823 -0.026 0.000 0.985 115 V HN 0.901 nan 8.190 nan 0.000 0.454 116 S N 4.617 120.323 115.700 0.011 0.000 2.571 116 S HA 0.668 5.138 4.470 0.000 0.000 0.284 116 S C -0.712 173.675 174.600 -0.356 0.000 1.128 116 S CA -0.392 57.697 58.200 -0.186 0.000 0.970 116 S CB 1.844 64.996 63.200 -0.080 0.000 1.039 116 S HN 0.681 nan 8.310 nan 0.000 0.485 117 I N 2.921 123.182 120.570 -0.514 0.000 2.474 117 I HA 0.650 4.820 4.170 0.000 0.000 0.294 117 I C -1.866 173.862 176.117 -0.649 0.000 1.005 117 I CA -1.041 60.064 61.300 -0.325 0.000 1.113 117 I CB 0.890 38.896 38.000 0.010 0.000 1.289 117 I HN 0.555 nan 8.210 nan 0.000 0.436 118 F N 7.030 126.926 119.950 -0.090 0.000 2.518 118 F HA 0.540 5.067 4.527 0.000 0.000 0.323 118 F C -2.331 173.265 175.800 -0.340 0.000 1.129 118 F CA -2.245 55.612 58.000 -0.238 0.000 0.920 118 F CB 1.336 40.175 39.000 -0.267 0.000 1.160 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.166 nan 4.420 nan 0.000 0.274 119 P C -2.453 174.661 177.300 -0.309 0.000 1.237 119 P CA -1.080 61.591 63.100 -0.716 0.000 0.793 119 P CB 0.040 31.181 31.700 -0.933 0.000 0.977 120 P HA 0.007 nan 4.420 nan 0.000 0.269 120 P C -0.251 176.926 177.300 -0.205 0.000 1.209 120 P CA 0.093 63.014 63.100 -0.299 0.000 0.776 120 P CB 0.355 31.756 31.700 -0.499 0.000 0.876 121 S N 0.657 116.265 115.700 -0.153 0.000 2.593 121 S HA 0.081 4.551 4.470 0.000 0.000 0.269 121 S C 1.589 176.140 174.600 -0.081 0.000 1.334 121 S CA 0.090 58.228 58.200 -0.103 0.000 1.015 121 S CB 0.202 63.349 63.200 -0.088 0.000 0.912 121 S HN 0.558 nan 8.310 nan 0.000 0.541 122 S N 1.129 116.799 115.700 -0.051 0.000 2.383 122 S HA -0.161 4.309 4.470 0.000 0.000 0.227 122 S C 1.373 175.955 174.600 -0.031 0.000 1.026 122 S CA 1.126 59.309 58.200 -0.028 0.000 0.981 122 S CB -0.871 62.320 63.200 -0.015 0.000 0.818 122 S HN 0.803 nan 8.310 nan 0.000 0.472 123 E N 1.603 121.781 120.200 -0.037 0.000 2.085 123 E HA -0.179 4.171 4.350 0.000 0.000 0.194 123 E C 2.258 178.833 176.600 -0.041 0.000 0.994 123 E CA 1.520 57.900 56.400 -0.034 0.000 0.801 123 E CB -0.356 29.323 29.700 -0.036 0.000 0.743 123 E HN 0.794 nan 8.360 nan 0.000 0.453 124 Q N 0.400 120.164 119.800 -0.058 0.000 2.046 124 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 124 Q C 2.157 178.120 176.000 -0.061 0.000 0.975 124 Q CA 0.982 56.745 55.803 -0.068 0.000 0.836 124 Q CB -0.087 28.593 28.738 -0.098 0.000 0.896 124 Q HN 0.297 nan 8.270 nan 0.000 0.428 125 L N 0.349 121.533 121.223 -0.064 0.000 2.081 125 L HA -0.219 4.121 4.340 0.000 0.000 0.212 125 L C 2.437 179.301 176.870 -0.010 0.000 1.080 125 L CA 1.619 56.438 54.840 -0.035 0.000 0.754 125 L CB -0.619 41.434 42.059 -0.009 0.000 0.893 125 L HN 0.313 nan 8.230 nan 0.000 0.433 126 T N -0.935 113.612 114.554 -0.012 0.000 2.803 126 T HA -0.139 4.211 4.350 0.000 0.000 0.269 126 T C 1.781 176.476 174.700 -0.007 0.000 1.052 126 T CA 1.546 63.643 62.100 -0.005 0.000 1.136 126 T CB -0.208 68.655 68.868 -0.008 0.000 0.864 126 T HN 0.528 nan 8.240 nan 0.000 0.467 127 S N 0.243 115.933 115.700 -0.015 0.000 2.671 127 S HA 0.409 4.879 4.470 0.000 0.000 0.220 127 S C 1.614 176.207 174.600 -0.012 0.000 0.951 127 S CA 0.250 58.441 58.200 -0.015 0.000 0.932 127 S CB -0.209 62.978 63.200 -0.021 0.000 0.777 127 S HN 0.668 nan 8.310 nan 0.000 0.508 128 G N -0.160 108.636 108.800 -0.007 0.000 2.147 128 G HA2 -0.040 3.920 3.960 0.000 0.000 0.244 128 G HA3 -0.040 3.920 3.960 0.000 0.000 0.244 128 G C 0.250 175.146 174.900 -0.007 0.000 1.005 128 G CA -0.210 44.891 45.100 0.001 0.000 0.713 128 G HN 1.182 nan 8.290 nan 0.000 0.515 129 G N -1.384 107.399 108.800 -0.028 0.000 2.533 129 G HA2 0.940 4.900 3.960 0.000 0.000 0.304 129 G HA3 0.940 4.900 3.960 0.000 0.000 0.304 129 G C -0.556 174.282 174.900 -0.102 0.000 1.263 129 G CA -0.120 44.950 45.100 -0.051 0.000 0.964 129 G HN 1.697 nan 8.290 nan 0.000 0.479 130 A N 0.542 123.276 122.820 -0.143 0.000 2.476 130 A HA 0.731 5.051 4.320 0.000 0.000 0.280 130 A C -0.471 176.941 177.584 -0.285 0.000 1.081 130 A CA -0.461 51.396 52.037 -0.300 0.000 0.753 130 A CB 1.356 20.106 19.000 -0.417 0.000 1.248 130 A HN 0.763 nan 8.150 nan 0.000 0.424 131 S N 1.131 116.664 115.700 -0.279 0.000 2.498 131 S HA 0.560 5.030 4.470 0.000 0.000 0.317 131 S C -0.332 174.136 174.600 -0.220 0.000 1.090 131 S CA -0.460 57.608 58.200 -0.219 0.000 1.089 131 S CB 1.431 64.542 63.200 -0.148 0.000 0.997 131 S HN 0.655 nan 8.310 nan 0.000 0.470 132 V N 4.268 124.061 119.914 -0.202 0.000 2.370 132 V HA 0.458 4.578 4.120 0.000 0.000 0.279 132 V C -0.140 176.005 176.094 0.084 0.000 1.029 132 V CA -0.624 61.648 62.300 -0.047 0.000 0.870 132 V CB 1.295 33.110 31.823 -0.014 0.000 0.984 132 V HN 0.641 nan 8.190 nan 0.000 0.451 133 V N 4.053 124.062 119.914 0.159 0.000 2.483 133 V HA 0.470 4.590 4.120 0.000 0.000 0.295 133 V C -0.149 176.087 176.094 0.237 0.000 1.035 133 V CA -0.473 61.921 62.300 0.156 0.000 0.896 133 V CB 1.827 33.590 31.823 -0.100 0.000 0.986 133 V HN 1.005 nan 8.190 nan 0.000 0.447 134 c N 6.261 125.005 118.600 0.240 0.000 2.396 134 c HA 0.745 5.315 4.570 0.000 0.000 0.321 134 c C -1.016 173.207 174.090 0.223 0.000 1.233 134 c CA -0.601 55.804 56.329 0.126 0.000 1.440 134 c CB 0.106 42.600 42.510 -0.025 0.000 2.110 134 c HN 0.657 nan 8.230 nan 0.000 0.473 135 F N 6.535 126.605 119.950 0.200 0.000 2.427 135 F HA 0.605 5.132 4.527 0.000 0.000 0.346 135 F C -0.016 175.849 175.800 0.109 0.000 1.120 135 F CA -1.349 56.751 58.000 0.167 0.000 1.033 135 F CB 1.493 40.635 39.000 0.237 0.000 1.126 135 F HN 0.246 nan 8.300 nan 0.000 0.462 136 L N 4.427 125.838 121.223 0.315 0.000 2.337 136 L HA 0.364 4.704 4.340 0.000 0.000 0.269 136 L C -0.383 176.710 176.870 0.372 0.000 1.018 136 L CA -0.243 54.745 54.840 0.246 0.000 0.876 136 L CB 0.442 42.583 42.059 0.138 0.000 1.236 136 L HN 0.603 nan 8.230 nan 0.000 0.436 137 N N 3.511 122.377 118.700 0.278 0.000 2.417 137 N HA 0.333 5.073 4.740 0.000 0.000 0.300 137 N C -0.167 175.440 175.510 0.161 0.000 1.102 137 N CA -0.772 52.386 53.050 0.179 0.000 0.886 137 N CB 1.070 39.610 38.487 0.087 0.000 1.203 137 N HN 0.398 nan 8.380 nan 0.000 0.496 138 N N 1.259 119.968 118.700 0.014 0.000 2.688 138 N HA -0.191 4.549 4.740 0.000 0.000 0.258 138 N C -1.262 174.288 175.510 0.066 0.000 1.016 138 N CA 0.920 53.958 53.050 -0.020 0.000 0.747 138 N CB -1.184 37.310 38.487 0.012 0.000 0.895 138 N HN 0.386 nan 8.380 nan 0.000 0.543 139 F N -1.005 118.995 119.950 0.083 0.000 2.557 139 F HA 0.844 5.371 4.527 0.000 0.000 0.336 139 F C -0.371 175.581 175.800 0.252 0.000 1.058 139 F CA -1.376 56.634 58.000 0.018 0.000 0.988 139 F CB 1.131 39.981 39.000 -0.251 0.000 1.275 139 F HN 0.041 nan 8.300 nan 0.000 0.488 140 Y N 1.440 121.989 120.300 0.416 0.000 2.409 140 Y HA 0.393 4.943 4.550 0.000 0.000 0.321 140 Y C -2.998 173.197 175.900 0.492 0.000 1.209 140 Y CA -2.253 56.110 58.100 0.439 0.000 1.086 140 Y CB 1.908 40.533 38.460 0.275 0.000 1.320 140 Y HN 0.565 nan 8.280 nan 0.000 0.440 141 P HA 0.117 nan 4.420 nan 0.000 0.272 141 P C 0.054 177.268 177.300 -0.142 0.000 1.254 141 P CA 0.683 63.376 63.100 -0.678 0.000 0.795 141 P CB 0.690 32.113 31.700 -0.461 0.000 1.022 142 K N 0.130 120.205 120.400 -0.542 0.000 2.211 142 K HA -0.077 4.243 4.320 0.000 0.000 0.203 142 K C 0.772 177.396 176.600 0.040 0.000 1.050 142 K CA 1.351 57.367 56.287 -0.451 0.000 0.945 142 K CB -1.148 30.615 32.500 -1.228 0.000 0.732 142 K HN 0.564 nan 8.250 nan 0.000 0.451 143 D N -0.036 120.312 120.400 -0.086 0.000 2.434 143 D HA 0.333 4.973 4.640 0.000 0.000 0.252 143 D C -0.284 176.009 176.300 -0.013 0.000 1.185 143 D CA 0.494 54.451 54.000 -0.071 0.000 0.886 143 D CB 0.720 41.436 40.800 -0.141 0.000 1.148 143 D HN 0.462 nan 8.370 nan 0.000 0.483 144 I N 1.572 122.151 120.570 0.014 0.000 2.882 144 I HA 0.177 4.347 4.170 0.000 0.000 0.298 144 I C -1.757 174.380 176.117 0.033 0.000 1.462 144 I CA -0.729 60.550 61.300 -0.036 0.000 1.000 144 I CB 2.182 39.989 38.000 -0.322 0.000 1.340 144 I HN 0.151 nan 8.210 nan 0.000 0.462 145 N N 4.479 123.177 118.700 -0.005 0.000 2.249 145 N HA 0.541 5.281 4.740 0.000 0.000 0.296 145 N C -1.689 173.815 175.510 -0.009 0.000 1.051 145 N CA -0.357 52.712 53.050 0.032 0.000 0.815 145 N CB 3.118 41.614 38.487 0.016 0.000 1.487 145 N HN 0.295 nan 8.380 nan 0.000 0.475 146 V N 1.342 121.263 119.914 0.012 0.000 2.680 146 V HA 0.512 4.632 4.120 0.000 0.000 0.309 146 V C -0.792 175.271 176.094 -0.052 0.000 1.052 146 V CA -0.558 61.702 62.300 -0.067 0.000 0.908 146 V CB 1.893 33.666 31.823 -0.084 0.000 1.001 146 V HN 0.618 nan 8.190 nan 0.000 0.431 147 K N 5.328 125.645 120.400 -0.139 0.000 2.443 147 K HA 0.448 4.768 4.320 0.000 0.000 0.252 147 K C -1.886 174.619 176.600 -0.159 0.000 0.933 147 K CA -0.621 55.627 56.287 -0.065 0.000 0.792 147 K CB 1.568 34.046 32.500 -0.036 0.000 1.185 147 K HN 0.699 nan 8.250 nan 0.000 0.425 148 W N 2.949 124.250 121.300 0.003 0.000 2.512 148 W HA 0.447 5.107 4.660 0.000 0.000 0.335 148 W C -0.257 176.244 176.519 -0.031 0.000 1.088 148 W CA -0.480 56.865 57.345 -0.001 0.000 1.236 148 W CB 1.576 31.045 29.460 0.016 0.000 1.307 148 W HN 0.271 nan 8.180 nan 0.000 0.567 149 K N 3.446 123.980 120.400 0.223 0.000 2.513 149 K HA 0.528 4.848 4.320 0.000 0.000 0.251 149 K C -1.254 175.331 176.600 -0.024 0.000 0.939 149 K CA -0.757 55.566 56.287 0.059 0.000 0.793 149 K CB 2.130 34.627 32.500 -0.006 0.000 1.241 149 K HN 0.346 nan 8.250 nan 0.000 0.431 150 I N 2.701 123.177 120.570 -0.157 0.000 2.389 150 I HA 0.137 4.307 4.170 0.000 0.000 0.288 150 I C -0.413 175.520 176.117 -0.306 0.000 0.999 150 I CA -0.476 60.578 61.300 -0.410 0.000 1.129 150 I CB 1.663 39.284 38.000 -0.632 0.000 1.288 150 I HN 0.694 nan 8.210 nan 0.000 0.444 151 D N 5.415 125.642 120.400 -0.288 0.000 2.751 151 D HA -0.205 4.435 4.640 0.000 0.000 0.233 151 D C 1.158 177.398 176.300 -0.100 0.000 1.149 151 D CA 1.585 55.494 54.000 -0.151 0.000 0.682 151 D CB -0.810 39.946 40.800 -0.072 0.000 1.068 151 D HN 1.167 nan 8.370 nan 0.000 0.429 152 G N -1.456 107.284 108.800 -0.100 0.000 2.234 152 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 152 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 152 G C 0.389 175.258 174.900 -0.052 0.000 0.987 152 G CA 0.531 45.593 45.100 -0.064 0.000 0.625 152 G HN 0.560 nan 8.290 nan 0.000 0.532 153 S N 0.618 116.280 115.700 -0.062 0.000 2.451 153 S HA 0.497 4.967 4.470 0.000 0.000 0.301 153 S C 0.087 174.667 174.600 -0.034 0.000 1.116 153 S CA -0.470 57.704 58.200 -0.043 0.000 1.093 153 S CB 1.961 65.136 63.200 -0.040 0.000 1.017 153 S HN 0.501 nan 8.310 nan 0.000 0.482 154 E N 1.901 122.096 120.200 -0.008 0.000 2.529 154 E HA -0.012 4.338 4.350 0.000 0.000 0.259 154 E C -0.048 176.567 176.600 0.025 0.000 0.966 154 E CA 0.065 56.478 56.400 0.022 0.000 0.937 154 E CB 0.446 30.161 29.700 0.025 0.000 0.923 154 E HN 0.295 nan 8.360 nan 0.000 0.468 155 R N 2.908 123.447 120.500 0.066 0.000 2.637 155 R HA 0.191 4.531 4.340 0.000 0.000 0.291 155 R C -0.162 176.187 176.300 0.081 0.000 0.963 155 R CA -0.043 56.083 56.100 0.043 0.000 0.901 155 R CB 1.182 31.490 30.300 0.012 0.000 1.160 155 R HN 0.680 nan 8.270 nan 0.000 0.457 156 Q N 1.183 121.007 119.800 0.040 0.000 2.313 156 Q HA 0.275 4.615 4.340 0.000 0.000 0.263 156 Q C -0.435 175.575 176.000 0.017 0.000 0.820 156 Q CA -0.228 55.606 55.803 0.052 0.000 0.974 156 Q CB 0.623 29.392 28.738 0.052 0.000 1.156 156 Q HN 0.511 nan 8.270 nan 0.000 0.517 157 N N 0.547 119.243 118.700 -0.006 0.000 2.530 157 N HA 0.316 5.056 4.740 0.000 0.000 0.273 157 N C 0.539 176.016 175.510 -0.055 0.000 1.173 157 N CA 1.282 54.322 53.050 -0.017 0.000 0.967 157 N CB 0.986 39.467 38.487 -0.010 0.000 1.109 157 N HN 0.339 nan 8.380 nan 0.000 0.453 158 G N -0.345 108.425 108.800 -0.050 0.000 2.148 158 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 158 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 158 G C -0.405 174.417 174.900 -0.130 0.000 0.981 158 G CA 0.152 45.203 45.100 -0.082 0.000 0.670 158 G HN 0.450 nan 8.290 nan 0.000 0.528 159 V N 1.297 121.150 119.914 -0.101 0.000 2.394 159 V HA 0.698 4.818 4.120 0.000 0.000 0.282 159 V C 0.492 176.584 176.094 -0.003 0.000 1.031 159 V CA -0.552 61.689 62.300 -0.099 0.000 0.881 159 V CB 1.656 33.457 31.823 -0.036 0.000 0.982 159 V HN 0.300 nan 8.190 nan 0.000 0.451 160 L N 5.382 126.604 121.223 -0.002 0.000 2.385 160 L HA 0.627 4.967 4.340 0.000 0.000 0.273 160 L C -0.422 176.443 176.870 -0.008 0.000 0.990 160 L CA -0.524 54.326 54.840 0.016 0.000 0.821 160 L CB 2.050 44.112 42.059 0.005 0.000 1.279 160 L HN 0.570 nan 8.230 nan 0.000 0.412 161 N N 1.216 119.872 118.700 -0.074 0.000 2.404 161 N HA 0.556 5.296 4.740 0.000 0.000 0.297 161 N C -1.102 174.088 175.510 -0.535 0.000 1.163 161 N CA -0.466 52.368 53.050 -0.359 0.000 0.864 161 N CB 2.327 40.474 38.487 -0.567 0.000 1.247 161 N HN 0.437 nan 8.380 nan 0.000 0.510 162 S N 0.384 115.655 115.700 -0.715 0.000 2.572 162 S HA 0.561 5.031 4.470 0.000 0.000 0.274 162 S C -1.830 172.531 174.600 -0.397 0.000 1.150 162 S CA -0.758 57.225 58.200 -0.362 0.000 0.944 162 S CB 0.648 63.801 63.200 -0.079 0.000 1.071 162 S HN 0.421 nan 8.310 nan 0.000 0.479 163 W N 3.150 124.523 121.300 0.122 0.000 2.666 163 W HA 0.393 5.053 4.660 0.000 0.000 0.334 163 W C 0.536 177.119 176.519 0.107 0.000 1.051 163 W CA -0.861 56.569 57.345 0.143 0.000 1.224 163 W CB 1.688 31.244 29.460 0.160 0.000 1.405 163 W HN 0.759 nan 8.180 nan 0.000 0.513 164 T N -1.295 113.430 114.554 0.285 0.000 2.847 164 T HA 0.269 4.619 4.350 0.000 0.000 0.279 164 T C -0.271 174.550 174.700 0.201 0.000 0.984 164 T CA -0.405 61.791 62.100 0.161 0.000 0.988 164 T CB 1.704 70.597 68.868 0.041 0.000 1.040 164 T HN 0.164 nan 8.240 nan 0.000 0.528 165 D N 0.002 120.466 120.400 0.106 0.000 2.411 165 D HA 0.225 4.865 4.640 0.000 0.000 0.251 165 D C 0.176 176.411 176.300 -0.107 0.000 1.201 165 D CA -0.316 53.740 54.000 0.093 0.000 0.996 165 D CB 0.508 41.343 40.800 0.058 0.000 1.101 165 D HN 0.681 nan 8.370 nan 0.000 0.504 166 Q N 0.741 120.379 119.800 -0.269 0.000 2.286 166 Q HA -0.021 4.319 4.340 0.000 0.000 0.290 166 Q C -0.891 174.916 176.000 -0.321 0.000 1.049 166 Q CA -0.002 55.403 55.803 -0.664 0.000 0.923 166 Q CB 0.545 28.981 28.738 -0.502 0.000 1.183 166 Q HN 0.337 nan 8.270 nan 0.000 0.383 167 D N 1.163 121.367 120.400 -0.327 0.000 2.348 167 D HA 0.008 4.648 4.640 0.000 0.000 0.253 167 D C 0.497 176.726 176.300 -0.118 0.000 1.161 167 D CA 0.135 54.028 54.000 -0.177 0.000 0.876 167 D CB 0.887 41.590 40.800 -0.163 0.000 1.160 167 D HN 0.536 nan 8.370 nan 0.000 0.459 168 S N 3.271 118.929 115.700 -0.071 0.000 2.607 168 S HA -0.027 4.443 4.470 0.000 0.000 0.224 168 S C 1.194 175.776 174.600 -0.029 0.000 0.969 168 S CA 0.130 58.310 58.200 -0.034 0.000 0.927 168 S CB 0.007 63.200 63.200 -0.011 0.000 0.772 168 S HN 0.371 nan 8.310 nan 0.000 0.533 169 K N 1.845 122.217 120.400 -0.046 0.000 2.214 169 K HA 0.100 4.421 4.320 0.000 0.000 0.201 169 K C 0.610 177.186 176.600 -0.041 0.000 1.049 169 K CA 1.276 57.541 56.287 -0.037 0.000 0.978 169 K CB -0.187 32.289 32.500 -0.039 0.000 0.842 169 K HN 0.660 nan 8.250 nan 0.000 0.474 170 D N -1.580 118.786 120.400 -0.058 0.000 2.562 170 D HA 0.112 4.752 4.640 0.000 0.000 0.246 170 D C -0.305 175.947 176.300 -0.080 0.000 1.347 170 D CA -0.116 53.849 54.000 -0.058 0.000 0.800 170 D CB 0.393 41.165 40.800 -0.046 0.000 1.111 170 D HN -0.125 nan 8.370 nan 0.000 0.508 171 S N -0.744 114.896 115.700 -0.099 0.000 3.380 171 S HA -0.185 4.285 4.470 0.000 0.000 0.300 171 S C 0.676 175.208 174.600 -0.113 0.000 1.255 171 S CA 1.268 59.396 58.200 -0.120 0.000 0.963 171 S CB -2.458 60.672 63.200 -0.116 0.000 1.106 171 S HN 0.880 nan 8.310 nan 0.000 0.629 172 T N -1.457 113.023 114.554 -0.124 0.000 2.884 172 T HA 0.766 5.116 4.350 0.000 0.000 0.277 172 T C -0.272 174.237 174.700 -0.319 0.000 0.976 172 T CA -0.589 61.483 62.100 -0.047 0.000 0.956 172 T CB 0.977 69.827 68.868 -0.031 0.000 1.113 172 T HN 0.153 nan 8.240 nan 0.000 0.554 173 Y N -0.981 119.115 120.300 -0.340 0.000 2.598 173 Y HA 0.704 5.255 4.550 0.000 0.000 0.340 173 Y C 0.392 175.760 175.900 -0.885 0.000 1.038 173 Y CA -0.881 56.903 58.100 -0.527 0.000 1.100 173 Y CB 2.601 40.734 38.460 -0.546 0.000 1.281 173 Y HN 0.812 nan 8.280 nan 0.000 0.488 174 S N 2.015 117.519 115.700 -0.327 0.000 2.556 174 S HA 0.697 5.167 4.470 0.000 0.000 0.271 174 S C -1.480 173.224 174.600 0.173 0.000 1.135 174 S CA -0.893 57.239 58.200 -0.113 0.000 0.858 174 S CB 2.055 65.205 63.200 -0.083 0.000 1.114 174 S HN 0.629 nan 8.310 nan 0.000 0.468 175 M N 2.468 122.250 119.600 0.305 0.000 2.484 175 M HA 0.582 5.062 4.480 0.000 0.000 0.289 175 M C -1.582 174.761 176.300 0.071 0.000 1.206 175 M CA -0.427 54.938 55.300 0.108 0.000 0.892 175 M CB 2.054 34.713 32.600 0.098 0.000 1.712 175 M HN 0.766 nan 8.290 nan 0.000 0.462 176 S N 2.046 117.729 115.700 -0.029 0.000 2.503 176 S HA 0.727 5.197 4.470 0.000 0.000 0.301 176 S C -0.976 173.649 174.600 0.042 0.000 1.087 176 S CA -0.628 57.667 58.200 0.159 0.000 1.042 176 S CB 1.923 65.263 63.200 0.234 0.000 1.043 176 S HN 0.684 nan 8.310 nan 0.000 0.489 177 S N 1.646 117.453 115.700 0.179 0.000 2.605 177 S HA 0.664 5.134 4.470 0.000 0.000 0.308 177 S C -1.072 173.758 174.600 0.383 0.000 1.113 177 S CA -0.438 57.912 58.200 0.249 0.000 1.049 177 S CB 1.027 64.426 63.200 0.332 0.000 1.001 177 S HN 0.814 nan 8.310 nan 0.000 0.480 178 T N 5.264 119.938 114.554 0.200 0.000 2.815 178 T HA 0.404 4.755 4.350 0.000 0.000 0.289 178 T C -0.906 173.687 174.700 -0.178 0.000 1.000 178 T CA -0.408 61.726 62.100 0.057 0.000 0.958 178 T CB 0.966 69.843 68.868 0.015 0.000 0.944 178 T HN 0.518 nan 8.240 nan 0.000 0.442 179 L N 4.457 125.389 121.223 -0.486 0.000 2.255 179 L HA 0.533 4.873 4.340 0.000 0.000 0.289 179 L C -0.237 176.412 176.870 -0.369 0.000 1.046 179 L CA 0.198 54.628 54.840 -0.683 0.000 0.816 179 L CB 0.523 41.768 42.059 -1.357 0.000 1.197 179 L HN 0.541 nan 8.230 nan 0.000 0.427 180 T N 6.742 121.155 114.554 -0.235 0.000 2.771 180 T HA 0.678 5.028 4.350 0.000 0.000 0.281 180 T C -0.244 174.393 174.700 -0.105 0.000 0.982 180 T CA -0.302 61.705 62.100 -0.155 0.000 0.978 180 T CB 0.776 69.580 68.868 -0.107 0.000 0.930 180 T HN 0.469 nan 8.240 nan 0.000 0.447 181 L N 1.993 123.170 121.223 -0.076 0.000 2.327 181 L HA 0.620 4.960 4.340 0.000 0.000 0.258 181 L C 0.763 177.640 176.870 0.012 0.000 1.024 181 L CA -1.387 53.453 54.840 0.001 0.000 0.825 181 L CB 2.201 44.315 42.059 0.090 0.000 1.386 181 L HN 0.629 nan 8.230 nan 0.000 0.417 182 T N -3.066 111.517 114.554 0.048 0.000 2.868 182 T HA 0.118 4.468 4.350 0.000 0.000 0.292 182 T C 0.857 175.612 174.700 0.091 0.000 1.028 182 T CA -0.523 61.604 62.100 0.046 0.000 1.059 182 T CB 1.501 70.396 68.868 0.046 0.000 0.991 182 T HN 0.735 nan 8.240 nan 0.000 0.531 183 K N 0.872 121.317 120.400 0.074 0.000 2.044 183 K HA -0.238 4.082 4.320 0.000 0.000 0.210 183 K C 1.452 178.151 176.600 0.166 0.000 1.049 183 K CA 2.276 58.638 56.287 0.126 0.000 0.927 183 K CB -0.445 32.103 32.500 0.079 0.000 0.713 183 K HN 0.700 nan 8.250 nan 0.000 0.443 184 D N 0.289 120.752 120.400 0.105 0.000 2.106 184 D HA -0.202 4.438 4.640 0.000 0.000 0.191 184 D C 1.842 178.204 176.300 0.103 0.000 0.997 184 D CA 1.655 55.704 54.000 0.082 0.000 0.834 184 D CB -0.169 40.662 40.800 0.051 0.000 0.956 184 D HN 0.335 nan 8.370 nan 0.000 0.448 185 E N -0.581 119.699 120.200 0.133 0.000 2.085 185 E HA -0.244 4.106 4.350 0.000 0.000 0.194 185 E C 1.963 178.748 176.600 0.309 0.000 0.994 185 E CA 1.005 57.517 56.400 0.186 0.000 0.801 185 E CB -0.458 29.351 29.700 0.180 0.000 0.743 185 E HN 0.450 nan 8.360 nan 0.000 0.453 186 Y N 1.293 121.703 120.300 0.184 0.000 2.224 186 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 186 Y C 1.825 177.870 175.900 0.241 0.000 1.146 186 Y CA 1.915 60.164 58.100 0.249 0.000 1.182 186 Y CB -0.045 38.473 38.460 0.096 0.000 0.983 186 Y HN 0.061 nan 8.280 nan 0.000 0.524 187 E N 0.854 121.097 120.200 0.073 0.000 2.153 187 E HA -0.177 4.173 4.350 0.000 0.000 0.194 187 E C 1.126 177.672 176.600 -0.091 0.000 0.988 187 E CA 1.324 57.697 56.400 -0.045 0.000 0.811 187 E CB -0.336 29.379 29.700 0.026 0.000 0.746 187 E HN 0.660 nan 8.360 nan 0.000 0.466 188 R N 0.891 121.326 120.500 -0.109 0.000 3.782 188 R HA 0.227 4.567 4.340 0.000 0.000 0.291 188 R C -0.275 175.698 176.300 -0.544 0.000 1.539 188 R CA -0.064 55.881 56.100 -0.259 0.000 1.345 188 R CB -0.050 30.094 30.300 -0.261 0.000 1.408 188 R HN -0.019 nan 8.270 nan 0.000 0.654 189 H N -0.016 119.000 119.070 -0.091 0.000 3.086 189 H HA 0.134 4.690 4.556 0.000 0.000 0.353 189 H C -0.615 174.617 175.328 -0.159 0.000 1.134 189 H CA -0.871 55.080 56.048 -0.162 0.000 1.248 189 H CB 1.991 31.608 29.762 -0.242 0.000 1.878 189 H HN 0.191 nan 8.280 nan 0.000 0.527 190 N N 1.154 119.823 118.700 -0.052 0.000 2.255 190 N HA -0.052 4.688 4.740 0.000 0.000 0.192 190 N C 0.178 175.657 175.510 -0.051 0.000 1.049 190 N CA 0.451 53.477 53.050 -0.040 0.000 0.886 190 N CB 0.444 38.907 38.487 -0.041 0.000 1.064 190 N HN 0.500 nan 8.380 nan 0.000 0.457 191 S N -0.701 114.897 115.700 -0.171 0.000 2.565 191 S HA 0.427 4.897 4.470 0.000 0.000 0.290 191 S C -1.267 173.072 174.600 -0.434 0.000 1.150 191 S CA -0.677 57.399 58.200 -0.206 0.000 1.058 191 S CB 1.156 64.272 63.200 -0.141 0.000 1.032 191 S HN 0.249 nan 8.310 nan 0.000 0.510 192 Y N 0.542 120.572 120.300 -0.451 0.000 2.391 192 Y HA 0.623 5.173 4.550 0.000 0.000 0.341 192 Y C 0.496 176.253 175.900 -0.238 0.000 0.965 192 Y CA -0.569 57.344 58.100 -0.312 0.000 1.067 192 Y CB 2.470 40.694 38.460 -0.393 0.000 1.199 192 Y HN 0.972 nan 8.280 nan 0.000 0.450 193 T N -0.586 114.012 114.554 0.073 0.000 2.893 193 T HA 0.552 4.902 4.350 0.000 0.000 0.293 193 T C -1.309 173.287 174.700 -0.174 0.000 1.027 193 T CA -0.746 61.333 62.100 -0.036 0.000 0.988 193 T CB 1.353 70.180 68.868 -0.068 0.000 1.043 193 T HN 0.794 nan 8.240 nan 0.000 0.461 194 c N 3.453 121.840 118.600 -0.354 0.000 2.345 194 c HA 0.677 5.248 4.570 0.000 0.000 0.323 194 c C -0.482 173.384 174.090 -0.373 0.000 1.276 194 c CA -0.289 55.634 56.329 -0.675 0.000 1.543 194 c CB -0.296 41.753 42.510 -0.768 0.000 2.211 194 c HN 0.982 nan 8.230 nan 0.000 0.493 195 E N 4.146 124.143 120.200 -0.338 0.000 2.176 195 E HA 0.596 4.946 4.350 0.000 0.000 0.267 195 E C -0.765 175.729 176.600 -0.176 0.000 0.893 195 E CA -0.350 55.933 56.400 -0.196 0.000 0.761 195 E CB 1.919 31.540 29.700 -0.133 0.000 1.133 195 E HN 0.788 nan 8.360 nan 0.000 0.409 196 A N 2.651 125.389 122.820 -0.136 0.000 2.303 196 A HA 0.532 4.852 4.320 0.000 0.000 0.320 196 A C -0.353 177.186 177.584 -0.075 0.000 1.192 196 A CA -0.575 51.392 52.037 -0.117 0.000 0.821 196 A CB 1.074 19.996 19.000 -0.130 0.000 1.188 196 A HN 0.471 nan 8.150 nan 0.000 0.492 197 T N 3.323 117.841 114.554 -0.060 0.000 2.772 197 T HA 0.455 4.805 4.350 0.000 0.000 0.288 197 T C -0.622 174.076 174.700 -0.004 0.000 0.994 197 T CA -0.071 62.011 62.100 -0.030 0.000 0.951 197 T CB 0.118 68.966 68.868 -0.034 0.000 0.933 197 T HN 0.703 nan 8.240 nan 0.000 0.447 198 H N 2.297 121.304 119.070 -0.104 0.000 2.821 198 H HA 0.284 4.840 4.556 0.000 0.000 0.373 198 H C 0.897 176.192 175.328 -0.054 0.000 1.165 198 H CA -0.785 55.198 56.048 -0.109 0.000 1.154 198 H CB 1.885 31.566 29.762 -0.135 0.000 1.765 198 H HN 0.634 nan 8.280 nan 0.000 0.549 199 K N 0.809 120.910 120.400 -0.498 0.000 2.360 199 K HA -0.095 4.225 4.320 0.000 0.000 0.201 199 K C 0.974 177.525 176.600 -0.082 0.000 1.046 199 K CA 1.880 58.008 56.287 -0.264 0.000 0.945 199 K CB -0.109 32.210 32.500 -0.302 0.000 0.750 199 K HN 0.492 nan 8.250 nan 0.000 0.464 200 T N -2.228 112.374 114.554 0.080 0.000 3.113 200 T HA -0.006 4.344 4.350 0.000 0.000 0.263 200 T C 0.649 175.410 174.700 0.102 0.000 1.143 200 T CA 0.232 62.438 62.100 0.177 0.000 1.090 200 T CB 0.055 69.124 68.868 0.334 0.000 0.922 200 T HN 0.179 nan 8.240 nan 0.000 0.521 201 S N 0.244 115.985 115.700 0.069 0.000 2.543 201 S HA 0.412 4.882 4.470 0.000 0.000 0.273 201 S C 0.914 175.522 174.600 0.014 0.000 1.152 201 S CA -0.120 58.103 58.200 0.039 0.000 0.910 201 S CB 1.501 64.727 63.200 0.042 0.000 1.105 201 S HN 0.349 nan 8.310 nan 0.000 0.465 202 T N 1.019 115.576 114.554 0.005 0.000 2.995 202 T HA 0.140 4.490 4.350 0.000 0.000 0.269 202 T C 0.728 175.424 174.700 -0.006 0.000 1.091 202 T CA 0.563 62.660 62.100 -0.005 0.000 1.128 202 T CB -0.202 68.663 68.868 -0.005 0.000 0.891 202 T HN 0.396 nan 8.240 nan 0.000 0.492 203 S N 3.298 118.996 115.700 -0.002 0.000 2.541 203 S HA 0.532 5.002 4.470 0.000 0.000 0.283 203 S C -2.442 172.153 174.600 -0.009 0.000 1.196 203 S CA -1.265 56.931 58.200 -0.007 0.000 1.062 203 S CB 1.444 64.641 63.200 -0.005 0.000 1.009 203 S HN 0.353 nan 8.310 nan 0.000 0.502 204 P HA 0.339 nan 4.420 nan 0.000 0.277 204 P C -0.969 176.312 177.300 -0.032 0.000 1.240 204 P CA -0.419 62.664 63.100 -0.029 0.000 0.798 204 P CB 0.605 32.281 31.700 -0.040 0.000 0.979 205 I N 2.421 122.967 120.570 -0.040 0.000 2.325 205 I HA 0.207 4.377 4.170 0.000 0.000 0.291 205 I C 0.633 176.710 176.117 -0.066 0.000 1.019 205 I CA -0.807 60.468 61.300 -0.042 0.000 1.302 205 I CB 1.385 39.362 38.000 -0.038 0.000 1.401 205 I HN 0.148 nan 8.210 nan 0.000 0.485 206 V N 4.477 124.354 119.914 -0.061 0.000 2.628 206 V HA 0.688 4.808 4.120 0.000 0.000 0.306 206 V C -0.683 175.370 176.094 -0.070 0.000 1.045 206 V CA -0.606 61.647 62.300 -0.079 0.000 0.905 206 V CB 1.959 33.740 31.823 -0.069 0.000 0.997 206 V HN 0.553 nan 8.190 nan 0.000 0.436 207 K N 3.104 123.450 120.400 -0.089 0.000 2.422 207 K HA 0.821 5.141 4.320 0.000 0.000 0.251 207 K C -0.749 175.825 176.600 -0.043 0.000 0.933 207 K CA -0.239 56.010 56.287 -0.063 0.000 0.798 207 K CB 2.278 34.728 32.500 -0.083 0.000 1.238 207 K HN 1.220 nan 8.250 nan 0.000 0.428 208 S N 0.567 116.276 115.700 0.015 0.000 2.643 208 S HA 0.835 5.305 4.470 0.000 0.000 0.270 208 S C -1.094 173.601 174.600 0.159 0.000 1.166 208 S CA -0.995 57.226 58.200 0.036 0.000 0.815 208 S CB 1.354 64.530 63.200 -0.040 0.000 1.139 208 S HN 0.542 nan 8.310 nan 0.000 0.472 209 F N -1.136 118.868 119.950 0.090 0.000 2.693 209 F HA 0.815 5.342 4.527 0.000 0.000 0.309 209 F C -1.784 174.102 175.800 0.144 0.000 1.129 209 F CA -1.027 57.025 58.000 0.087 0.000 0.948 209 F CB 0.744 39.786 39.000 0.071 0.000 1.315 209 F HN 0.530 nan 8.300 nan 0.000 0.447 210 N N 1.286 120.163 118.700 0.295 0.000 2.400 210 N HA 0.413 5.153 4.740 0.000 0.000 0.288 210 N C 0.588 176.312 175.510 0.357 0.000 1.024 210 N CA -0.893 52.274 53.050 0.195 0.000 0.894 210 N CB 2.153 40.706 38.487 0.109 0.000 1.173 210 N HN 0.782 nan 8.380 nan 0.000 0.487 211 R N 1.745 122.428 120.500 0.304 0.000 2.139 211 R HA -0.131 4.209 4.340 0.000 0.000 0.243 211 R C 0.500 176.901 176.300 0.167 0.000 1.145 211 R CA 1.103 57.367 56.100 0.274 0.000 0.976 211 R CB -0.143 30.183 30.300 0.043 0.000 0.866 211 R HN 0.750 nan 8.270 nan 0.000 0.449 212 N N 0.000 118.769 118.700 0.115 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.096 53.050 0.077 0.000 0.885 212 N CB 0.000 38.516 38.487 0.049 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667