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 1sys_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.684 174.900 -0.361 0.000 0.946 1 G CA 0.000 44.989 45.100 -0.185 0.000 0.502 2 S N 0.245 115.741 115.700 -0.340 0.000 2.585 2 S HA 0.635 5.115 4.470 0.017 0.000 0.273 2 S C -0.502 173.780 174.600 -0.531 0.000 1.339 2 S CA -0.225 57.804 58.200 -0.285 0.000 1.028 2 S CB 0.379 63.494 63.200 -0.142 0.000 0.906 2 S HN 0.509 nan 8.310 nan 0.000 0.528 3 H N -0.043 119.032 119.070 0.009 0.000 2.985 3 H HA 0.643 5.210 4.556 0.018 0.000 0.360 3 H C -0.633 174.720 175.328 0.041 0.000 1.221 3 H CA -0.663 55.399 56.048 0.022 0.000 1.121 3 H CB 1.898 31.667 29.762 0.011 0.000 1.854 3 H HN 0.705 nan 8.280 nan 0.000 0.551 4 S N 0.806 116.629 115.700 0.206 0.000 2.570 4 S HA 0.604 5.084 4.470 0.017 0.000 0.270 4 S C -0.916 173.789 174.600 0.174 0.000 1.149 4 S CA -0.959 57.336 58.200 0.158 0.000 0.837 4 S CB 2.723 65.995 63.200 0.120 0.000 1.124 4 S HN 0.607 nan 8.310 nan 0.000 0.465 5 M N 1.735 121.431 119.600 0.160 0.000 2.395 5 M HA 0.784 5.274 4.480 0.017 0.000 0.307 5 M C -1.425 174.928 176.300 0.088 0.000 1.091 5 M CA -0.370 55.041 55.300 0.185 0.000 0.919 5 M CB 1.901 34.636 32.600 0.225 0.000 1.662 5 M HN 0.894 nan 8.290 nan 0.000 0.440 6 R N 2.378 122.893 120.500 0.024 0.000 2.698 6 R HA 0.573 4.923 4.340 0.017 0.000 0.275 6 R C -2.394 173.657 176.300 -0.415 0.000 1.001 6 R CA -0.363 55.597 56.100 -0.233 0.000 0.896 6 R CB 1.686 31.821 30.300 -0.276 0.000 1.218 6 R HN 0.685 nan 8.270 nan 0.000 0.462 7 Y N 2.723 122.688 120.300 -0.558 0.000 2.393 7 Y HA 0.535 5.094 4.550 0.016 0.000 0.341 7 Y C -0.791 174.850 175.900 -0.432 0.000 0.988 7 Y CA -0.445 57.468 58.100 -0.311 0.000 1.078 7 Y CB 1.448 39.696 38.460 -0.353 0.000 1.203 7 Y HN 0.394 nan 8.280 nan 0.000 0.453 8 F N 3.215 123.345 119.950 0.299 0.000 2.477 8 F HA 0.431 4.968 4.527 0.017 0.000 0.335 8 F C -1.012 174.991 175.800 0.338 0.000 1.130 8 F CA -1.295 56.850 58.000 0.242 0.000 0.948 8 F CB 0.721 39.807 39.000 0.144 0.000 1.154 8 F HN 0.288 nan 8.300 nan 0.000 0.439 9 Y N 0.968 121.339 120.300 0.119 0.000 2.361 9 Y HA 0.601 5.162 4.550 0.017 0.000 0.332 9 Y C 0.334 176.152 175.900 -0.137 0.000 1.101 9 Y CA -1.706 56.294 58.100 -0.167 0.000 1.137 9 Y CB 2.009 40.310 38.460 -0.266 0.000 1.207 9 Y HN 0.395 nan 8.280 nan 0.000 0.463 10 T N 2.535 117.003 114.554 -0.143 0.000 3.066 10 T HA 0.630 4.991 4.350 0.017 0.000 0.318 10 T C -0.922 173.743 174.700 -0.058 0.000 0.979 10 T CA -0.648 61.429 62.100 -0.038 0.000 1.025 10 T CB 0.517 69.374 68.868 -0.018 0.000 1.002 10 T HN 0.665 nan 8.240 nan 0.000 0.453 11 A N 4.681 127.569 122.820 0.114 0.000 2.316 11 A HA 0.747 5.077 4.320 0.017 0.000 0.324 11 A C -0.160 177.543 177.584 0.199 0.000 1.375 11 A CA -0.643 51.540 52.037 0.243 0.000 0.882 11 A CB 0.394 19.654 19.000 0.433 0.000 1.152 11 A HN 0.829 nan 8.150 nan 0.000 0.512 12 M N 3.995 123.682 119.600 0.146 0.000 2.149 12 M HA 0.412 4.902 4.480 0.017 0.000 0.342 12 M C 0.154 176.520 176.300 0.110 0.000 1.068 12 M CA -0.329 55.038 55.300 0.111 0.000 0.991 12 M CB 1.188 33.826 32.600 0.062 0.000 1.596 12 M HN 0.727 nan 8.290 nan 0.000 0.439 13 S N 5.622 121.391 115.700 0.115 0.000 2.584 13 S HA 0.597 5.078 4.470 0.017 0.000 0.273 13 S C -0.413 174.216 174.600 0.049 0.000 1.311 13 S CA -0.741 57.519 58.200 0.100 0.000 1.034 13 S CB 0.813 64.096 63.200 0.138 0.000 0.939 13 S HN 0.889 nan 8.310 nan 0.000 0.513 14 R N 0.165 120.690 120.500 0.042 0.000 2.855 14 R HA 0.376 4.726 4.340 0.017 0.000 0.261 14 R C -3.429 172.882 176.300 0.018 0.000 1.826 14 R CA -1.695 54.415 56.100 0.017 0.000 1.435 14 R CB 0.096 30.406 30.300 0.018 0.000 1.383 14 R HN 0.332 nan 8.270 nan 0.000 0.583 15 P HA 0.001 nan 4.420 nan 0.000 0.260 15 P C 0.915 178.222 177.300 0.012 0.000 1.185 15 P CA 1.608 64.719 63.100 0.018 0.000 0.763 15 P CB 0.834 32.543 31.700 0.015 0.000 0.776 16 G N 3.513 112.322 108.800 0.015 0.000 2.199 16 G HA2 -0.302 3.668 3.960 0.017 0.000 0.254 16 G HA3 -0.302 3.668 3.960 0.017 0.000 0.254 16 G C 0.686 175.591 174.900 0.010 0.000 0.982 16 G CA -0.275 44.831 45.100 0.011 0.000 0.632 16 G HN 0.564 nan 8.290 nan 0.000 0.529 17 R N 0.199 120.706 120.500 0.012 0.000 2.700 17 R HA 0.501 4.852 4.340 0.017 0.000 0.399 17 R C 1.045 177.354 176.300 0.016 0.000 1.115 17 R CA 0.403 56.510 56.100 0.011 0.000 1.058 17 R CB 0.616 30.920 30.300 0.007 0.000 1.389 17 R HN 1.468 nan 8.270 nan 0.000 0.582 18 G N 1.055 109.866 108.800 0.019 0.000 2.685 18 G HA2 -0.202 3.768 3.960 0.017 0.000 0.387 18 G HA3 -0.202 3.768 3.960 0.017 0.000 0.387 18 G C -0.739 174.181 174.900 0.033 0.000 1.324 18 G CA -0.978 44.136 45.100 0.023 0.000 0.878 18 G HN 0.119 nan 8.290 nan 0.000 0.527 19 E N 0.759 120.982 120.200 0.038 0.000 2.404 19 E HA 0.325 4.685 4.350 0.017 0.000 0.261 19 E C -1.933 174.709 176.600 0.069 0.000 1.074 19 E CA -1.057 55.374 56.400 0.052 0.000 0.917 19 E CB 0.031 29.761 29.700 0.051 0.000 0.965 19 E HN 0.278 nan 8.360 nan 0.000 0.433 20 P HA 0.010 nan 4.420 nan 0.000 0.266 20 P C -0.172 177.213 177.300 0.141 0.000 1.195 20 P CA 0.302 63.472 63.100 0.117 0.000 0.768 20 P CB 0.419 32.206 31.700 0.146 0.000 0.838 21 R N 3.440 124.018 120.500 0.130 0.000 2.298 21 R HA 0.331 4.682 4.340 0.017 0.000 0.310 21 R C -1.076 175.348 176.300 0.207 0.000 1.068 21 R CA -0.403 55.778 56.100 0.136 0.000 0.957 21 R CB -0.008 30.336 30.300 0.072 0.000 1.003 21 R HN 0.339 nan 8.270 nan 0.000 0.454 22 F N 6.088 126.094 119.950 0.093 0.000 2.436 22 F HA 0.512 5.049 4.527 0.016 0.000 0.340 22 F C -0.843 175.039 175.800 0.137 0.000 1.113 22 F CA -0.761 57.304 58.000 0.109 0.000 1.022 22 F CB 0.875 39.956 39.000 0.134 0.000 1.128 22 F HN 0.366 nan 8.300 nan 0.000 0.466 23 I N 4.695 124.914 120.570 -0.584 0.000 2.582 23 I HA 0.398 4.578 4.170 0.017 0.000 0.292 23 I C -0.881 174.943 176.117 -0.488 0.000 1.066 23 I CA -0.483 60.621 61.300 -0.328 0.000 1.053 23 I CB 2.572 40.490 38.000 -0.138 0.000 1.241 23 I HN 0.489 nan 8.210 nan 0.000 0.421 24 T N 5.080 119.546 114.554 -0.147 0.000 2.886 24 T HA 0.632 4.992 4.350 0.017 0.000 0.292 24 T C -0.864 173.927 174.700 0.150 0.000 1.012 24 T CA -0.594 61.498 62.100 -0.013 0.000 0.982 24 T CB 2.106 70.948 68.868 -0.042 0.000 1.018 24 T HN 0.421 nan 8.240 nan 0.000 0.451 25 V N -0.006 120.060 119.914 0.253 0.000 2.733 25 V HA 1.006 5.136 4.120 0.017 0.000 0.306 25 V C -0.052 176.145 176.094 0.172 0.000 1.084 25 V CA -0.898 61.493 62.300 0.151 0.000 0.905 25 V CB 1.675 33.584 31.823 0.144 0.000 1.010 25 V HN 1.010 nan 8.190 nan 0.000 0.424 26 G N 2.815 111.439 108.800 -0.294 0.000 2.379 26 G HA2 0.683 4.653 3.960 0.017 0.000 0.327 26 G HA3 0.683 4.653 3.960 0.017 0.000 0.327 26 G C -1.732 172.830 174.900 -0.562 0.000 1.145 26 G CA -0.599 44.042 45.100 -0.764 0.000 0.905 26 G HN 0.682 nan 8.290 nan 0.000 0.466 27 Y N 0.545 120.848 120.300 0.005 0.000 2.499 27 Y HA 0.510 5.071 4.550 0.019 0.000 0.347 27 Y C -0.168 176.015 175.900 0.470 0.000 0.987 27 Y CA -0.756 57.549 58.100 0.341 0.000 1.044 27 Y CB 2.990 41.636 38.460 0.311 0.000 1.245 27 Y HN 0.351 nan 8.280 nan 0.000 0.461 28 V N 4.503 124.797 119.914 0.634 0.000 2.349 28 V HA 0.291 4.421 4.120 0.017 0.000 0.284 28 V C -0.353 175.971 176.094 0.382 0.000 1.014 28 V CA -0.746 61.782 62.300 0.380 0.000 0.826 28 V CB 0.552 32.482 31.823 0.178 0.000 1.009 28 V HN 0.991 nan 8.190 nan 0.000 0.431 29 D N 3.146 123.733 120.400 0.311 0.000 3.685 29 D HA -0.224 4.427 4.640 0.017 0.000 0.152 29 D C 0.466 176.941 176.300 0.291 0.000 0.966 29 D CA 1.551 55.701 54.000 0.249 0.000 1.085 29 D CB -0.263 40.699 40.800 0.271 0.000 0.521 29 D HN 0.641 nan 8.370 nan 0.000 0.543 30 D N 1.009 121.579 120.400 0.285 0.000 2.395 30 D HA 0.131 4.781 4.640 0.017 0.000 0.226 30 D C -0.211 176.483 176.300 0.657 0.000 1.146 30 D CA 0.501 54.718 54.000 0.362 0.000 0.830 30 D CB 0.165 41.047 40.800 0.137 0.000 0.958 30 D HN 0.071 nan 8.370 nan 0.000 0.501 31 T N 1.110 116.061 114.554 0.661 0.000 2.807 31 T HA 0.372 4.733 4.350 0.017 0.000 0.279 31 T C -0.128 174.771 174.700 0.331 0.000 0.993 31 T CA -0.620 61.796 62.100 0.526 0.000 0.970 31 T CB 2.274 71.435 68.868 0.489 0.000 0.950 31 T HN -0.022 nan 8.240 nan 0.000 0.441 32 L N 4.598 125.768 121.223 -0.089 0.000 2.276 32 L HA 0.535 4.886 4.340 0.017 0.000 0.286 32 L C 0.127 176.898 176.870 -0.166 0.000 1.061 32 L CA -0.221 54.252 54.840 -0.612 0.000 0.807 32 L CB 0.123 41.702 42.059 -0.799 0.000 1.177 32 L HN 0.776 nan 8.230 nan 0.000 0.429 33 F N 4.726 124.504 119.950 -0.285 0.000 2.789 33 F HA 0.529 5.066 4.527 0.015 0.000 0.320 33 F C -0.350 175.325 175.800 -0.207 0.000 1.079 33 F CA -0.156 57.639 58.000 -0.341 0.000 1.205 33 F CB -0.232 38.444 39.000 -0.540 0.000 1.046 33 F HN 0.179 nan 8.300 nan 0.000 0.586 34 V N -0.058 119.451 119.914 -0.676 0.000 3.114 34 V HA 0.876 5.007 4.120 0.017 0.000 0.308 34 V C -1.143 174.850 176.094 -0.168 0.000 1.168 34 V CA -1.214 60.916 62.300 -0.282 0.000 1.015 34 V CB 1.855 33.535 31.823 -0.238 0.000 1.050 34 V HN 0.469 nan 8.190 nan 0.000 0.433 35 R N 1.970 122.482 120.500 0.019 0.000 2.561 35 R HA 0.724 5.074 4.340 0.017 0.000 0.266 35 R C -2.524 173.869 176.300 0.155 0.000 1.091 35 R CA -0.400 55.729 56.100 0.048 0.000 0.927 35 R CB 1.860 32.143 30.300 -0.027 0.000 1.240 35 R HN 1.070 nan 8.270 nan 0.000 0.449 36 F N 3.441 123.398 119.950 0.011 0.000 2.547 36 F HA 0.571 5.108 4.527 0.016 0.000 0.316 36 F C -1.524 174.277 175.800 0.001 0.000 1.121 36 F CA -0.660 57.358 58.000 0.030 0.000 0.911 36 F CB 2.102 41.141 39.000 0.065 0.000 1.179 36 F HN 0.615 nan 8.300 nan 0.000 0.443 37 D N 3.113 123.130 120.400 -0.637 0.000 2.575 37 D HA 0.151 4.801 4.640 0.017 0.000 0.250 37 D C 0.465 176.425 176.300 -0.567 0.000 1.279 37 D CA -0.046 53.717 54.000 -0.396 0.000 0.925 37 D CB 2.006 42.676 40.800 -0.216 0.000 1.261 37 D HN 0.562 nan 8.370 nan 0.000 0.567 38 S N 2.292 117.832 115.700 -0.267 0.000 2.537 38 S HA -0.128 4.352 4.470 0.017 0.000 0.240 38 S C 0.959 175.510 174.600 -0.081 0.000 0.981 38 S CA 0.692 58.833 58.200 -0.099 0.000 0.948 38 S CB 0.194 63.526 63.200 0.220 0.000 0.759 38 S HN 0.334 nan 8.310 nan 0.000 0.531 39 D N 1.629 121.971 120.400 -0.096 0.000 2.346 39 D HA 0.419 5.069 4.640 0.017 0.000 0.206 39 D C 0.945 177.192 176.300 -0.088 0.000 1.001 39 D CA 0.442 54.404 54.000 -0.064 0.000 0.871 39 D CB 0.133 40.909 40.800 -0.040 0.000 0.943 39 D HN 0.579 nan 8.370 nan 0.000 0.518 40 A N -0.029 122.705 122.820 -0.143 0.000 2.448 40 A HA 0.139 4.469 4.320 0.017 0.000 0.239 40 A C 1.683 179.208 177.584 -0.099 0.000 1.080 40 A CA 0.252 52.211 52.037 -0.130 0.000 0.779 40 A CB 0.256 19.148 19.000 -0.179 0.000 1.026 40 A HN 0.119 nan 8.150 nan 0.000 0.499 41 T N 1.105 115.614 114.554 -0.075 0.000 2.635 41 T HA -0.079 4.281 4.350 0.017 0.000 0.267 41 T C 0.909 175.578 174.700 -0.053 0.000 1.040 41 T CA 2.168 64.235 62.100 -0.054 0.000 1.156 41 T CB -0.159 68.682 68.868 -0.045 0.000 0.863 41 T HN 0.568 nan 8.240 nan 0.000 0.430 42 S N 2.174 117.836 115.700 -0.062 0.000 2.328 42 S HA 0.360 4.840 4.470 0.017 0.000 0.204 42 S C -2.657 171.897 174.600 -0.075 0.000 1.475 42 S CA -1.075 57.096 58.200 -0.048 0.000 1.148 42 S CB 1.027 64.206 63.200 -0.034 0.000 1.077 42 S HN 0.193 nan 8.310 nan 0.000 0.479 43 P HA 0.059 nan 4.420 nan 0.000 0.255 43 P C -0.090 177.172 177.300 -0.064 0.000 1.173 43 P CA 0.444 63.406 63.100 -0.230 0.000 0.780 43 P CB 0.083 31.680 31.700 -0.171 0.000 0.758 44 R N 1.202 121.649 120.500 -0.088 0.000 2.709 44 R HA 0.415 4.765 4.340 0.017 0.000 0.270 44 R C -1.261 175.213 176.300 0.289 0.000 1.038 44 R CA -1.236 55.001 56.100 0.227 0.000 0.872 44 R CB 0.801 31.189 30.300 0.147 0.000 1.259 44 R HN -0.086 nan 8.270 nan 0.000 0.473 45 K N 1.804 122.474 120.400 0.449 0.000 2.416 45 K HA 0.124 4.454 4.320 0.017 0.000 0.283 45 K C -0.655 176.164 176.600 0.366 0.000 1.037 45 K CA 0.346 56.907 56.287 0.457 0.000 0.995 45 K CB 0.841 33.641 32.500 0.500 0.000 0.938 45 K HN 0.533 nan 8.250 nan 0.000 0.475 46 E N 3.740 124.074 120.200 0.223 0.000 2.238 46 E HA 0.306 4.666 4.350 0.017 0.000 0.267 46 E C -2.379 174.241 176.600 0.034 0.000 0.887 46 E CA -2.128 54.266 56.400 -0.010 0.000 0.769 46 E CB 2.017 31.674 29.700 -0.072 0.000 1.187 46 E HN 0.327 nan 8.360 nan 0.000 0.416 47 P HA 0.105 nan 4.420 nan 0.000 0.271 47 P C -0.188 177.058 177.300 -0.089 0.000 1.216 47 P CA -0.209 62.879 63.100 -0.019 0.000 0.776 47 P CB 1.142 32.730 31.700 -0.187 0.000 0.881 48 R N 0.815 121.251 120.500 -0.107 0.000 2.487 48 R HA 0.424 4.775 4.340 0.017 0.000 0.272 48 R C 0.260 176.450 176.300 -0.182 0.000 0.928 48 R CA -0.116 55.898 56.100 -0.143 0.000 1.077 48 R CB 0.839 31.042 30.300 -0.161 0.000 1.265 48 R HN 0.555 nan 8.270 nan 0.000 0.537 49 A N 1.053 123.692 122.820 -0.302 0.000 2.414 49 A HA 0.598 4.929 4.320 0.017 0.000 0.306 49 A C -2.222 175.061 177.584 -0.502 0.000 1.054 49 A CA -1.380 50.380 52.037 -0.461 0.000 0.724 49 A CB 1.928 20.412 19.000 -0.861 0.000 1.267 49 A HN -0.199 nan 8.150 nan 0.000 0.418 50 P HA -0.177 nan 4.420 nan 0.000 0.216 50 P C 1.373 178.614 177.300 -0.099 0.000 1.153 50 P CA 1.944 64.966 63.100 -0.129 0.000 0.858 50 P CB -0.073 31.626 31.700 -0.001 0.000 0.789 51 W N -1.166 120.138 121.300 0.008 0.000 2.611 51 W HA 0.037 4.707 4.660 0.017 0.000 0.251 51 W C 1.260 177.783 176.519 0.006 0.000 1.265 51 W CA 0.054 57.398 57.345 -0.002 0.000 1.295 51 W CB -1.329 28.113 29.460 -0.029 0.000 1.129 51 W HN -0.045 nan 8.180 nan 0.000 0.630 52 I N 1.657 122.009 120.570 -0.362 0.000 3.030 52 I HA -0.040 4.140 4.170 0.017 0.000 0.270 52 I C 2.180 178.384 176.117 0.145 0.000 1.211 52 I CA 1.010 62.197 61.300 -0.187 0.000 1.479 52 I CB -0.286 37.487 38.000 -0.379 0.000 1.105 52 I HN -0.154 nan 8.210 nan 0.000 0.447 53 E N 0.392 120.652 120.200 0.099 0.000 2.209 53 E HA -0.280 4.081 4.350 0.017 0.000 0.196 53 E C 1.660 178.371 176.600 0.185 0.000 0.993 53 E CA 1.228 57.713 56.400 0.141 0.000 0.819 53 E CB -0.175 29.522 29.700 -0.005 0.000 0.745 53 E HN 0.699 nan 8.360 nan 0.000 0.477 54 Q N 0.899 120.781 119.800 0.137 0.000 2.466 54 Q HA 0.010 4.360 4.340 0.017 0.000 0.210 54 Q C -0.100 175.966 176.000 0.111 0.000 0.961 54 Q CA 0.361 56.233 55.803 0.116 0.000 0.953 54 Q CB 0.145 28.940 28.738 0.095 0.000 1.011 54 Q HN 0.036 nan 8.270 nan 0.000 0.516 55 E N 1.783 122.054 120.200 0.118 0.000 2.354 55 E HA 0.214 4.574 4.350 0.017 0.000 0.269 55 E C 0.266 176.966 176.600 0.167 0.000 1.036 55 E CA 0.142 56.499 56.400 -0.071 0.000 0.876 55 E CB 0.954 30.169 29.700 -0.809 0.000 1.009 55 E HN 0.380 nan 8.360 nan 0.000 0.416 56 G N 3.051 111.928 108.800 0.128 0.000 2.630 56 G HA2 0.036 4.007 3.960 0.017 0.000 0.236 56 G HA3 0.036 4.007 3.960 0.017 0.000 0.236 56 G C -1.583 173.518 174.900 0.335 0.000 1.248 56 G CA -0.851 44.371 45.100 0.205 0.000 0.844 56 G HN 0.328 nan 8.290 nan 0.000 0.588 57 P HA -0.088 nan 4.420 nan 0.000 0.219 57 P C 1.678 179.151 177.300 0.288 0.000 1.146 57 P CA 0.726 64.021 63.100 0.325 0.000 0.808 57 P CB 0.353 32.170 31.700 0.194 0.000 0.779 58 E N -1.408 118.919 120.200 0.212 0.000 2.106 58 E HA -0.192 4.168 4.350 0.017 0.000 0.192 58 E C 1.847 178.535 176.600 0.147 0.000 0.984 58 E CA 0.981 57.473 56.400 0.152 0.000 0.806 58 E CB -0.718 29.050 29.700 0.114 0.000 0.750 58 E HN 0.270 nan 8.360 nan 0.000 0.458 59 Y N -0.018 120.294 120.300 0.020 0.000 2.030 59 Y HA -0.302 4.258 4.550 0.015 0.000 0.274 59 Y C 2.107 177.927 175.900 -0.134 0.000 1.153 59 Y CA 2.597 60.625 58.100 -0.120 0.000 1.115 59 Y CB -0.905 37.380 38.460 -0.291 0.000 0.969 59 Y HN 0.040 nan 8.280 nan 0.000 0.488 60 W N 0.966 122.461 121.300 0.325 0.000 2.331 60 W HA -0.222 4.445 4.660 0.011 0.000 0.291 60 W C 2.180 178.742 176.519 0.071 0.000 1.214 60 W CA 1.279 58.742 57.345 0.198 0.000 1.228 60 W CB -0.304 29.290 29.460 0.224 0.000 1.135 60 W HN 0.180 nan 8.180 nan 0.000 0.537 61 D N -0.706 119.838 120.400 0.240 0.000 2.183 61 D HA -0.089 4.561 4.640 0.017 0.000 0.205 61 D C 2.081 178.410 176.300 0.048 0.000 0.962 61 D CA 0.935 55.021 54.000 0.143 0.000 0.849 61 D CB -0.374 40.501 40.800 0.125 0.000 0.978 61 D HN 0.185 nan 8.370 nan 0.000 0.488 62 R N 1.041 121.533 120.500 -0.014 0.000 2.081 62 R HA -0.115 4.236 4.340 0.017 0.000 0.235 62 R C 1.888 178.111 176.300 -0.127 0.000 1.131 62 R CA 1.127 57.183 56.100 -0.074 0.000 0.960 62 R CB 0.163 30.403 30.300 -0.100 0.000 0.856 62 R HN -0.028 nan 8.270 nan 0.000 0.436 63 E N -0.176 119.897 120.200 -0.212 0.000 2.072 63 E HA -0.126 4.234 4.350 0.017 0.000 0.191 63 E C 1.949 178.494 176.600 -0.092 0.000 0.985 63 E CA 1.720 57.990 56.400 -0.218 0.000 0.801 63 E CB -0.253 29.232 29.700 -0.359 0.000 0.750 63 E HN 0.380 nan 8.360 nan 0.000 0.452 64 T N 1.282 115.849 114.554 0.023 0.000 2.833 64 T HA -0.170 4.191 4.350 0.017 0.000 0.269 64 T C 1.840 176.535 174.700 -0.009 0.000 1.054 64 T CA 1.410 63.567 62.100 0.094 0.000 1.135 64 T CB -0.063 68.926 68.868 0.202 0.000 0.869 64 T HN 0.031 nan 8.240 nan 0.000 0.466 65 Q N 0.983 120.765 119.800 -0.030 0.000 2.079 65 Q HA 0.045 4.395 4.340 0.017 0.000 0.200 65 Q C 2.067 177.993 176.000 -0.124 0.000 0.974 65 Q CA 1.379 57.149 55.803 -0.054 0.000 0.840 65 Q CB -0.614 28.101 28.738 -0.038 0.000 0.898 65 Q HN 0.569 nan 8.270 nan 0.000 0.430 66 I N -0.213 120.268 120.570 -0.149 0.000 2.127 66 I HA -0.331 3.849 4.170 0.017 0.000 0.241 66 I C 2.163 178.112 176.117 -0.279 0.000 1.075 66 I CA 1.524 62.715 61.300 -0.182 0.000 1.334 66 I CB -0.435 37.460 38.000 -0.174 0.000 1.040 66 I HN 0.107 nan 8.210 nan 0.000 0.405 67 S N 0.341 115.794 115.700 -0.411 0.000 2.382 67 S HA -0.160 4.320 4.470 0.017 0.000 0.228 67 S C 1.935 176.050 174.600 -0.809 0.000 1.027 67 S CA 1.175 58.905 58.200 -0.783 0.000 0.991 67 S CB -0.172 62.177 63.200 -1.418 0.000 0.823 67 S HN 0.373 nan 8.310 nan 0.000 0.469 68 K N 0.646 120.771 120.400 -0.458 0.000 2.025 68 K HA -0.040 4.290 4.320 0.017 0.000 0.207 68 K C 2.311 178.788 176.600 -0.205 0.000 1.049 68 K CA 1.540 57.718 56.287 -0.181 0.000 0.933 68 K CB -0.496 31.996 32.500 -0.014 0.000 0.714 68 K HN 0.272 nan 8.250 nan 0.000 0.438 69 T N 1.655 116.089 114.554 -0.199 0.000 2.746 69 T HA -0.093 4.268 4.350 0.017 0.000 0.267 69 T C 1.562 176.125 174.700 -0.229 0.000 1.039 69 T CA 1.210 63.209 62.100 -0.168 0.000 1.142 69 T CB -0.221 68.568 68.868 -0.132 0.000 0.866 69 T HN 0.184 nan 8.240 nan 0.000 0.444 70 N N 0.810 119.309 118.700 -0.335 0.000 2.244 70 N HA -0.057 4.693 4.740 0.017 0.000 0.183 70 N C 2.024 177.064 175.510 -0.782 0.000 1.016 70 N CA 1.124 53.923 53.050 -0.417 0.000 0.866 70 N CB -0.628 37.582 38.487 -0.461 0.000 0.980 70 N HN 0.380 nan 8.380 nan 0.000 0.430 71 T N 1.591 115.614 114.554 -0.885 0.000 2.720 71 T HA -0.117 4.243 4.350 0.017 0.000 0.268 71 T C 1.806 176.323 174.700 -0.306 0.000 1.037 71 T CA 1.092 62.751 62.100 -0.735 0.000 1.144 71 T CB -0.048 68.699 68.868 -0.201 0.000 0.864 71 T HN 0.224 nan 8.240 nan 0.000 0.444 72 Q N 0.628 120.305 119.800 -0.205 0.000 2.083 72 Q HA -0.013 4.337 4.340 0.017 0.000 0.198 72 Q C 2.712 178.653 176.000 -0.099 0.000 0.969 72 Q CA 1.292 57.032 55.803 -0.106 0.000 0.838 72 Q CB -1.156 27.532 28.738 -0.084 0.000 0.900 72 Q HN 0.486 nan 8.270 nan 0.000 0.436 73 T N 0.738 115.216 114.554 -0.127 0.000 2.635 73 T HA -0.187 4.173 4.350 0.017 0.000 0.267 73 T C 1.681 176.281 174.700 -0.166 0.000 1.040 73 T CA 1.586 63.605 62.100 -0.135 0.000 1.156 73 T CB -0.451 68.339 68.868 -0.131 0.000 0.863 73 T HN 0.287 nan 8.240 nan 0.000 0.430 74 Y N 0.893 121.143 120.300 -0.084 0.000 2.439 74 Y HA 0.084 4.644 4.550 0.017 0.000 0.292 74 Y C 2.636 178.566 175.900 0.049 0.000 1.130 74 Y CA 0.592 58.719 58.100 0.044 0.000 1.254 74 Y CB -0.079 38.494 38.460 0.189 0.000 1.000 74 Y HN 0.054 nan 8.280 nan 0.000 0.554 75 R N -0.091 120.473 120.500 0.107 0.000 2.090 75 R HA -0.163 4.187 4.340 0.017 0.000 0.228 75 R C 2.134 178.449 176.300 0.025 0.000 1.110 75 R CA 1.461 57.614 56.100 0.088 0.000 0.973 75 R CB -0.152 30.181 30.300 0.055 0.000 0.869 75 R HN 0.397 nan 8.270 nan 0.000 0.440 76 E N 0.805 120.989 120.200 -0.027 0.000 2.106 76 E HA -0.149 4.211 4.350 0.017 0.000 0.192 76 E C 1.305 177.840 176.600 -0.109 0.000 0.984 76 E CA 1.055 57.414 56.400 -0.067 0.000 0.806 76 E CB 0.048 29.699 29.700 -0.082 0.000 0.750 76 E HN 0.402 nan 8.360 nan 0.000 0.458 77 N N 0.153 118.778 118.700 -0.125 0.000 2.223 77 N HA -0.135 4.615 4.740 0.017 0.000 0.185 77 N C 1.962 177.377 175.510 -0.158 0.000 1.016 77 N CA 0.593 53.534 53.050 -0.182 0.000 0.863 77 N CB 0.013 38.352 38.487 -0.246 0.000 0.983 77 N HN 0.169 nan 8.380 nan 0.000 0.429 78 L N 0.936 122.142 121.223 -0.029 0.000 2.093 78 L HA -0.108 4.242 4.340 0.017 0.000 0.208 78 L C 2.431 179.274 176.870 -0.045 0.000 1.085 78 L CA 1.034 55.890 54.840 0.026 0.000 0.755 78 L CB -0.155 41.991 42.059 0.145 0.000 0.904 78 L HN 0.153 nan 8.230 nan 0.000 0.435 79 R N -0.989 119.473 120.500 -0.063 0.000 2.075 79 R HA -0.108 4.242 4.340 0.017 0.000 0.232 79 R C 2.202 178.388 176.300 -0.190 0.000 1.126 79 R CA 1.798 57.849 56.100 -0.081 0.000 0.963 79 R CB -0.683 29.579 30.300 -0.063 0.000 0.858 79 R HN 0.295 nan 8.270 nan 0.000 0.435 80 T N 1.113 115.493 114.554 -0.291 0.000 2.788 80 T HA -0.128 4.233 4.350 0.017 0.000 0.268 80 T C 1.927 176.162 174.700 -0.774 0.000 1.044 80 T CA 1.406 63.182 62.100 -0.540 0.000 1.139 80 T CB -0.184 68.341 68.868 -0.570 0.000 0.867 80 T HN 0.372 nan 8.240 nan 0.000 0.454 81 A N 0.889 123.364 122.820 -0.575 0.000 2.015 81 A HA 0.083 4.413 4.320 0.017 0.000 0.219 81 A C 2.268 179.663 177.584 -0.315 0.000 1.163 81 A CA 0.941 52.626 52.037 -0.587 0.000 0.646 81 A CB -0.706 17.793 19.000 -0.836 0.000 0.806 81 A HN 0.468 nan 8.150 nan 0.000 0.448 82 L N -1.017 120.085 121.223 -0.203 0.000 2.056 82 L HA -0.174 4.177 4.340 0.017 0.000 0.207 82 L C 2.899 179.751 176.870 -0.031 0.000 1.078 82 L CA 1.283 56.088 54.840 -0.059 0.000 0.749 82 L CB -0.380 41.671 42.059 -0.015 0.000 0.901 82 L HN 0.385 nan 8.230 nan 0.000 0.433 83 R N -1.174 119.262 120.500 -0.106 0.000 2.075 83 R HA -0.163 4.187 4.340 0.017 0.000 0.232 83 R C 2.249 178.578 176.300 0.048 0.000 1.126 83 R CA 1.185 57.263 56.100 -0.038 0.000 0.963 83 R CB -0.472 29.786 30.300 -0.070 0.000 0.858 83 R HN 0.254 nan 8.270 nan 0.000 0.435 84 Y N -0.553 119.620 120.300 -0.212 0.000 2.384 84 Y HA -0.182 4.378 4.550 0.017 0.000 0.289 84 Y C 1.195 176.799 175.900 -0.494 0.000 1.152 84 Y CA 0.610 58.482 58.100 -0.380 0.000 1.258 84 Y CB -0.365 37.778 38.460 -0.529 0.000 0.979 84 Y HN 0.105 nan 8.280 nan 0.000 0.549 85 Y N -0.401 119.954 120.300 0.092 0.000 2.584 85 Y HA 0.205 4.765 4.550 0.017 0.000 0.254 85 Y C 0.373 176.303 175.900 0.049 0.000 1.177 85 Y CA -0.988 57.152 58.100 0.067 0.000 1.216 85 Y CB -0.410 38.095 38.460 0.076 0.000 1.172 85 Y HN 0.039 nan 8.280 nan 0.000 0.529 86 N N 1.332 120.110 118.700 0.130 0.000 2.716 86 N HA -0.236 4.514 4.740 0.017 0.000 0.250 86 N C -0.554 175.022 175.510 0.109 0.000 1.033 86 N CA 0.861 53.968 53.050 0.095 0.000 0.727 86 N CB -1.191 37.344 38.487 0.080 0.000 0.950 86 N HN 0.565 nan 8.380 nan 0.000 0.541 87 Q N -0.193 119.678 119.800 0.119 0.000 2.205 87 Q HA 0.453 4.803 4.340 0.017 0.000 0.249 87 Q C 0.456 176.524 176.000 0.113 0.000 0.948 87 Q CA -0.526 55.350 55.803 0.121 0.000 0.895 87 Q CB 1.404 30.203 28.738 0.102 0.000 1.249 87 Q HN 0.258 nan 8.270 nan 0.000 0.458 88 S N 0.230 116.010 115.700 0.135 0.000 2.593 88 S HA 0.014 4.495 4.470 0.017 0.000 0.269 88 S C 0.361 175.042 174.600 0.136 0.000 1.334 88 S CA -0.218 58.050 58.200 0.113 0.000 1.015 88 S CB 0.585 63.843 63.200 0.096 0.000 0.912 88 S HN 0.615 nan 8.310 nan 0.000 0.541 89 E N 1.553 121.809 120.200 0.095 0.000 2.437 89 E HA 0.199 4.559 4.350 0.017 0.000 0.189 89 E C 1.091 177.735 176.600 0.075 0.000 1.054 89 E CA 0.165 56.620 56.400 0.091 0.000 0.874 89 E CB 0.133 29.869 29.700 0.060 0.000 1.011 89 E HN 0.671 nan 8.360 nan 0.000 0.474 90 A N 0.751 123.612 122.820 0.068 0.000 2.252 90 A HA 0.272 4.603 4.320 0.017 0.000 0.213 90 A C 1.158 178.748 177.584 0.010 0.000 1.188 90 A CA 0.209 52.267 52.037 0.036 0.000 0.863 90 A CB 0.462 19.480 19.000 0.030 0.000 0.893 90 A HN 0.193 nan 8.150 nan 0.000 0.495 91 G N -0.566 108.242 108.800 0.014 0.000 2.437 91 G HA2 0.438 4.409 3.960 0.017 0.000 0.319 91 G HA3 0.438 4.409 3.960 0.017 0.000 0.319 91 G C -0.259 174.468 174.900 -0.290 0.000 1.158 91 G CA 0.036 45.059 45.100 -0.129 0.000 0.899 91 G HN 0.173 nan 8.290 nan 0.000 0.502 92 S N 0.005 115.477 115.700 -0.379 0.000 2.525 92 S HA 0.548 5.028 4.470 0.017 0.000 0.278 92 S C -0.519 173.722 174.600 -0.598 0.000 1.234 92 S CA -0.706 57.303 58.200 -0.318 0.000 1.058 92 S CB 0.216 63.319 63.200 -0.161 0.000 0.983 92 S HN 0.572 nan 8.310 nan 0.000 0.495 93 H N 2.735 121.809 119.070 0.007 0.000 2.946 93 H HA 0.564 5.130 4.556 0.017 0.000 0.365 93 H C -0.755 174.566 175.328 -0.012 0.000 1.197 93 H CA -0.631 55.386 56.048 -0.051 0.000 1.131 93 H CB 1.465 31.239 29.762 0.019 0.000 1.849 93 H HN 0.524 nan 8.280 nan 0.000 0.555 94 I N 2.215 122.810 120.570 0.042 0.000 2.582 94 I HA 0.334 4.515 4.170 0.017 0.000 0.292 94 I C -0.377 175.834 176.117 0.157 0.000 1.066 94 I CA -0.555 60.798 61.300 0.089 0.000 1.053 94 I CB 2.472 40.493 38.000 0.034 0.000 1.241 94 I HN 0.211 nan 8.210 nan 0.000 0.421 95 I N 4.986 125.710 120.570 0.256 0.000 2.433 95 I HA 0.385 4.565 4.170 0.017 0.000 0.292 95 I C -0.602 175.670 176.117 0.259 0.000 1.001 95 I CA -0.475 61.020 61.300 0.325 0.000 1.119 95 I CB 2.000 40.255 38.000 0.425 0.000 1.289 95 I HN 0.536 nan 8.210 nan 0.000 0.438 96 Q N 5.471 125.419 119.800 0.247 0.000 2.365 96 Q HA 0.613 4.964 4.340 0.017 0.000 0.269 96 Q C -0.935 175.205 176.000 0.233 0.000 1.061 96 Q CA -0.896 55.035 55.803 0.213 0.000 0.816 96 Q CB 3.372 32.219 28.738 0.182 0.000 1.325 96 Q HN 0.452 nan 8.270 nan 0.000 0.446 97 R N 2.800 123.412 120.500 0.187 0.000 2.564 97 R HA 0.578 4.928 4.340 0.017 0.000 0.284 97 R C -1.691 174.656 176.300 0.079 0.000 1.031 97 R CA -0.450 55.724 56.100 0.122 0.000 0.904 97 R CB 1.373 31.644 30.300 -0.048 0.000 1.199 97 R HN 0.783 nan 8.270 nan 0.000 0.443 98 M N 3.325 122.968 119.600 0.073 0.000 2.224 98 M HA 0.442 4.932 4.480 0.017 0.000 0.281 98 M C -1.853 174.459 176.300 0.020 0.000 1.025 98 M CA -0.943 54.274 55.300 -0.138 0.000 0.954 98 M CB 1.847 34.349 32.600 -0.162 0.000 1.639 98 M HN 0.574 nan 8.290 nan 0.000 0.461 99 Y N 0.612 120.797 120.300 -0.193 0.000 2.644 99 Y HA 1.025 5.585 4.550 0.017 0.000 0.338 99 Y C -0.442 175.508 175.900 0.084 0.000 1.119 99 Y CA -0.344 57.763 58.100 0.011 0.000 1.060 99 Y CB 1.389 39.881 38.460 0.053 0.000 1.294 99 Y HN 1.157 nan 8.280 nan 0.000 0.472 100 G N -0.684 108.232 108.800 0.193 0.000 2.343 100 G HA2 0.447 4.417 3.960 0.017 0.000 0.289 100 G HA3 0.447 4.417 3.960 0.017 0.000 0.289 100 G C -1.668 173.395 174.900 0.271 0.000 1.295 100 G CA -0.461 44.727 45.100 0.147 0.000 0.869 100 G HN 1.606 nan 8.290 nan 0.000 0.522 101 c N -0.899 117.816 118.600 0.192 0.000 2.802 101 c HA 0.907 5.487 4.570 0.017 0.000 0.307 101 c C -1.230 172.958 174.090 0.163 0.000 1.222 101 c CA -1.221 55.201 56.329 0.155 0.000 1.580 101 c CB 1.669 44.197 42.510 0.031 0.000 2.119 101 c HN 0.713 nan 8.230 nan 0.000 0.479 102 D N 0.979 121.470 120.400 0.151 0.000 2.350 102 D HA 0.700 5.351 4.640 0.017 0.000 0.245 102 D C -0.343 175.996 176.300 0.065 0.000 1.036 102 D CA -0.064 54.015 54.000 0.131 0.000 0.848 102 D CB 2.110 43.014 40.800 0.174 0.000 1.307 102 D HN 0.954 nan 8.370 nan 0.000 0.469 103 V N -1.294 118.658 119.914 0.064 0.000 2.925 103 V HA 0.959 5.089 4.120 0.017 0.000 0.311 103 V C 0.428 176.541 176.094 0.031 0.000 1.104 103 V CA -0.867 61.457 62.300 0.040 0.000 0.954 103 V CB 1.582 33.431 31.823 0.044 0.000 1.022 103 V HN 0.493 nan 8.190 nan 0.000 0.427 104 G N 1.773 110.580 108.800 0.011 0.000 2.563 104 G HA2 0.555 4.526 3.960 0.017 0.000 0.283 104 G HA3 0.555 4.526 3.960 0.017 0.000 0.283 104 G C -1.744 173.161 174.900 0.010 0.000 1.309 104 G CA -1.140 43.957 45.100 -0.005 0.000 1.022 104 G HN 0.635 nan 8.290 nan 0.000 0.501 105 P HA -0.114 nan 4.420 nan 0.000 0.216 105 P C 1.424 178.739 177.300 0.025 0.000 1.150 105 P CA 1.586 64.695 63.100 0.015 0.000 0.843 105 P CB 0.122 31.819 31.700 -0.006 0.000 0.787 106 D N -1.117 119.288 120.400 0.009 0.000 2.378 106 D HA -0.038 4.613 4.640 0.017 0.000 0.227 106 D C 1.183 177.485 176.300 0.003 0.000 1.012 106 D CA 1.001 55.003 54.000 0.003 0.000 0.905 106 D CB -1.056 39.741 40.800 -0.005 0.000 0.895 106 D HN 0.220 nan 8.370 nan 0.000 0.532 107 G N 0.836 109.646 108.800 0.016 0.000 2.221 107 G HA2 -0.335 3.635 3.960 0.017 0.000 0.265 107 G HA3 -0.335 3.635 3.960 0.017 0.000 0.265 107 G C 0.124 175.020 174.900 -0.006 0.000 1.041 107 G CA 0.256 45.363 45.100 0.012 0.000 0.807 107 G HN 0.579 nan 8.290 nan 0.000 0.502 108 R N -0.920 119.577 120.500 -0.006 0.000 2.540 108 R HA 0.706 5.056 4.340 0.017 0.000 0.287 108 R C 0.491 176.781 176.300 -0.018 0.000 0.980 108 R CA -1.092 54.998 56.100 -0.017 0.000 0.966 108 R CB 0.612 30.902 30.300 -0.018 0.000 1.106 108 R HN 0.395 nan 8.270 nan 0.000 0.480 109 L N 4.676 125.882 121.223 -0.029 0.000 2.584 109 L HA 0.048 4.399 4.340 0.017 0.000 0.272 109 L C -0.128 176.722 176.870 -0.033 0.000 1.195 109 L CA 0.904 55.723 54.840 -0.034 0.000 0.920 109 L CB 0.187 42.216 42.059 -0.051 0.000 1.173 109 L HN 0.828 nan 8.230 nan 0.000 0.489 110 L N 4.322 125.530 121.223 -0.025 0.000 2.286 110 L HA 0.326 4.676 4.340 0.017 0.000 0.203 110 L C 1.059 177.894 176.870 -0.059 0.000 1.068 110 L CA 0.095 54.917 54.840 -0.029 0.000 0.811 110 L CB 0.039 42.095 42.059 -0.006 0.000 0.989 110 L HN 0.647 nan 8.230 nan 0.000 0.467 111 R N -1.080 119.373 120.500 -0.079 0.000 2.690 111 R HA 0.485 4.836 4.340 0.017 0.000 0.269 111 R C -1.601 174.542 176.300 -0.261 0.000 1.037 111 R CA -0.266 55.714 56.100 -0.200 0.000 0.877 111 R CB 2.104 32.250 30.300 -0.257 0.000 1.255 111 R HN 0.050 nan 8.270 nan 0.000 0.467 112 G N 1.291 109.843 108.800 -0.412 0.000 2.563 112 G HA2 0.697 4.667 3.960 0.017 0.000 0.302 112 G HA3 0.697 4.667 3.960 0.017 0.000 0.302 112 G C -1.923 172.706 174.900 -0.452 0.000 1.301 112 G CA -0.284 44.649 45.100 -0.278 0.000 0.965 112 G HN 0.330 nan 8.290 nan 0.000 0.480 113 Y N -0.491 119.857 120.300 0.080 0.000 2.609 113 Y HA 0.706 5.266 4.550 0.017 0.000 0.342 113 Y C -0.717 175.290 175.900 0.179 0.000 1.058 113 Y CA -1.269 56.889 58.100 0.097 0.000 1.055 113 Y CB 3.096 41.603 38.460 0.079 0.000 1.292 113 Y HN 0.473 nan 8.280 nan 0.000 0.476 114 D N 0.981 121.592 120.400 0.352 0.000 2.349 114 D HA 0.144 4.795 4.640 0.017 0.000 0.224 114 D C -1.658 174.841 176.300 0.332 0.000 1.323 114 D CA -0.366 53.827 54.000 0.322 0.000 0.917 114 D CB 0.526 41.463 40.800 0.229 0.000 1.524 114 D HN 0.636 nan 8.370 nan 0.000 0.505 115 Q N 1.537 121.517 119.800 0.301 0.000 2.312 115 Q HA 0.588 4.939 4.340 0.017 0.000 0.263 115 Q C -1.154 175.033 176.000 0.313 0.000 0.995 115 Q CA -0.872 55.114 55.803 0.305 0.000 0.853 115 Q CB 2.350 31.233 28.738 0.242 0.000 1.300 115 Q HN 0.258 nan 8.270 nan 0.000 0.448 116 D N 0.764 121.392 120.400 0.379 0.000 2.505 116 D HA 0.623 5.274 4.640 0.017 0.000 0.249 116 D C -1.416 175.122 176.300 0.397 0.000 1.082 116 D CA -0.184 54.062 54.000 0.411 0.000 0.839 116 D CB 1.744 42.871 40.800 0.544 0.000 1.317 116 D HN 0.577 nan 8.370 nan 0.000 0.497 117 A N 2.078 125.099 122.820 0.336 0.000 2.401 117 A HA 0.614 4.944 4.320 0.017 0.000 0.310 117 A C -1.856 175.906 177.584 0.297 0.000 1.075 117 A CA -0.633 51.588 52.037 0.308 0.000 0.746 117 A CB 1.013 20.148 19.000 0.225 0.000 1.277 117 A HN 0.538 nan 8.150 nan 0.000 0.425 118 Y N 1.316 121.682 120.300 0.111 0.000 2.350 118 Y HA 0.432 4.992 4.550 0.017 0.000 0.338 118 Y C -0.144 175.771 175.900 0.026 0.000 0.961 118 Y CA -0.879 57.233 58.100 0.021 0.000 1.100 118 Y CB 1.135 39.546 38.460 -0.081 0.000 1.179 118 Y HN 0.893 nan 8.280 nan 0.000 0.454 119 D N 4.404 124.547 120.400 -0.428 0.000 2.811 119 D HA -0.208 4.442 4.640 0.017 0.000 0.231 119 D C 1.242 177.467 176.300 -0.126 0.000 1.157 119 D CA 2.013 55.805 54.000 -0.346 0.000 0.716 119 D CB -1.141 39.349 40.800 -0.516 0.000 1.077 119 D HN 1.227 nan 8.370 nan 0.000 0.428 120 G N -1.142 107.641 108.800 -0.029 0.000 2.299 120 G HA2 -0.355 3.616 3.960 0.017 0.000 0.237 120 G HA3 -0.355 3.616 3.960 0.017 0.000 0.237 120 G C 0.367 175.300 174.900 0.054 0.000 1.027 120 G CA 0.560 45.671 45.100 0.018 0.000 0.619 120 G HN 0.501 nan 8.290 nan 0.000 0.513 121 K N 1.438 121.876 120.400 0.063 0.000 2.118 121 K HA 0.475 4.806 4.320 0.017 0.000 0.264 121 K C -0.526 176.182 176.600 0.179 0.000 1.000 121 K CA -0.761 55.588 56.287 0.104 0.000 0.929 121 K CB 0.879 33.433 32.500 0.091 0.000 1.021 121 K HN 0.127 nan 8.250 nan 0.000 0.463 122 D N 1.187 121.690 120.400 0.173 0.000 2.455 122 D HA -0.068 4.582 4.640 0.017 0.000 0.241 122 D C 0.021 176.495 176.300 0.290 0.000 1.138 122 D CA 0.508 54.635 54.000 0.213 0.000 0.877 122 D CB 0.548 41.444 40.800 0.160 0.000 1.187 122 D HN 0.513 nan 8.370 nan 0.000 0.451 123 Y N 2.345 122.751 120.300 0.176 0.000 2.583 123 Y HA 0.376 4.937 4.550 0.017 0.000 0.270 123 Y C 0.146 176.116 175.900 0.117 0.000 1.113 123 Y CA 0.110 58.311 58.100 0.168 0.000 1.307 123 Y CB 0.680 39.260 38.460 0.199 0.000 1.369 123 Y HN 0.417 nan 8.280 nan 0.000 0.506 124 I N 0.483 121.163 120.570 0.183 0.000 2.841 124 I HA 0.651 4.831 4.170 0.017 0.000 0.298 124 I C -1.920 174.410 176.117 0.354 0.000 1.304 124 I CA -0.966 60.401 61.300 0.112 0.000 1.019 124 I CB 2.096 40.021 38.000 -0.126 0.000 1.282 124 I HN 0.157 nan 8.210 nan 0.000 0.432 125 A N 5.777 128.847 122.820 0.417 0.000 2.520 125 A HA 0.650 4.980 4.320 0.017 0.000 0.298 125 A C -1.859 175.982 177.584 0.428 0.000 1.051 125 A CA -0.519 51.780 52.037 0.436 0.000 0.690 125 A CB 1.640 20.806 19.000 0.277 0.000 1.281 125 A HN 0.656 nan 8.150 nan 0.000 0.402 126 L N 2.235 123.603 121.223 0.242 0.000 2.360 126 L HA 0.291 4.641 4.340 0.017 0.000 0.276 126 L C 0.073 176.848 176.870 -0.159 0.000 1.121 126 L CA -0.064 54.599 54.840 -0.296 0.000 0.845 126 L CB 0.040 41.824 42.059 -0.459 0.000 1.143 126 L HN 0.694 nan 8.230 nan 0.000 0.452 127 N N 3.324 121.897 118.700 -0.212 0.000 2.371 127 N HA -0.048 4.702 4.740 0.017 0.000 0.243 127 N C 0.755 176.173 175.510 -0.153 0.000 1.287 127 N CA 0.003 52.980 53.050 -0.122 0.000 0.911 127 N CB 0.517 38.943 38.487 -0.101 0.000 1.142 127 N HN 0.734 nan 8.380 nan 0.000 0.451 128 E N 0.425 120.552 120.200 -0.121 0.000 2.219 128 E HA -0.244 4.116 4.350 0.017 0.000 0.198 128 E C 0.272 176.786 176.600 -0.144 0.000 0.998 128 E CA 1.507 57.816 56.400 -0.152 0.000 0.818 128 E CB 0.048 29.675 29.700 -0.123 0.000 0.741 128 E HN 0.600 nan 8.360 nan 0.000 0.477 129 D N -0.157 120.167 120.400 -0.126 0.000 2.350 129 D HA -0.158 4.492 4.640 0.017 0.000 0.216 129 D C 0.938 177.156 176.300 -0.137 0.000 0.968 129 D CA 0.545 54.476 54.000 -0.114 0.000 0.894 129 D CB -0.297 40.446 40.800 -0.094 0.000 0.909 129 D HN 0.331 nan 8.370 nan 0.000 0.520 130 L N -0.400 120.713 121.223 -0.185 0.000 3.865 130 L HA -0.272 4.079 4.340 0.017 0.000 0.408 130 L C 0.589 177.328 176.870 -0.218 0.000 1.209 130 L CA 0.603 55.317 54.840 -0.210 0.000 0.940 130 L CB -2.472 39.502 42.059 -0.141 0.000 1.971 130 L HN 0.429 nan 8.230 nan 0.000 0.899 131 S N -4.012 111.542 115.700 -0.243 0.000 2.617 131 S HA 0.222 4.702 4.470 0.017 0.000 0.278 131 S C 0.411 174.878 174.600 -0.223 0.000 1.082 131 S CA 0.247 58.334 58.200 -0.188 0.000 1.228 131 S CB 0.873 64.014 63.200 -0.097 0.000 1.130 131 S HN 0.449 nan 8.310 nan 0.000 0.621 132 S N -0.120 115.406 115.700 -0.290 0.000 2.638 132 S HA 0.840 5.320 4.470 0.017 0.000 0.302 132 S C -1.330 173.050 174.600 -0.365 0.000 1.096 132 S CA -0.864 57.211 58.200 -0.209 0.000 0.953 132 S CB 0.933 64.094 63.200 -0.065 0.000 1.107 132 S HN 0.470 nan 8.310 nan 0.000 0.503 133 W N -0.036 121.296 121.300 0.053 0.000 2.736 133 W HA 0.631 5.301 4.660 0.017 0.000 0.355 133 W C -0.493 176.041 176.519 0.025 0.000 1.102 133 W CA -0.650 56.733 57.345 0.064 0.000 1.164 133 W CB 1.913 31.426 29.460 0.088 0.000 1.422 133 W HN 0.569 nan 8.180 nan 0.000 0.572 134 T N 2.071 116.811 114.554 0.312 0.000 2.892 134 T HA 0.578 4.938 4.350 0.017 0.000 0.311 134 T C -0.504 174.255 174.700 0.097 0.000 1.033 134 T CA -0.497 61.697 62.100 0.156 0.000 0.991 134 T CB 0.564 69.504 68.868 0.121 0.000 0.981 134 T HN 0.498 nan 8.240 nan 0.000 0.457 135 A N 2.139 124.961 122.820 0.004 0.000 2.289 135 A HA 0.738 5.068 4.320 0.017 0.000 0.298 135 A C 1.410 178.943 177.584 -0.085 0.000 1.208 135 A CA -0.456 51.505 52.037 -0.127 0.000 0.845 135 A CB 0.375 19.254 19.000 -0.203 0.000 1.125 135 A HN 0.955 nan 8.150 nan 0.000 0.517 136 A N 2.276 125.042 122.820 -0.090 0.000 2.066 136 A HA 0.296 4.626 4.320 0.017 0.000 0.218 136 A C 0.612 178.193 177.584 -0.004 0.000 1.157 136 A CA 1.671 53.705 52.037 -0.005 0.000 0.670 136 A CB -0.408 18.629 19.000 0.062 0.000 0.804 136 A HN 0.962 nan 8.150 nan 0.000 0.453 137 D N -5.129 115.236 120.400 -0.058 0.000 2.768 137 D HA 0.243 4.894 4.640 0.017 0.000 0.327 137 D C 0.603 176.833 176.300 -0.116 0.000 1.302 137 D CA 0.215 54.197 54.000 -0.031 0.000 0.897 137 D CB -0.185 40.663 40.800 0.078 0.000 1.420 137 D HN -0.046 nan 8.370 nan 0.000 0.494 138 T N -3.144 111.347 114.554 -0.104 0.000 2.929 138 T HA -0.001 4.359 4.350 0.017 0.000 0.271 138 T C 1.760 176.289 174.700 -0.285 0.000 1.085 138 T CA 1.269 63.267 62.100 -0.170 0.000 1.125 138 T CB -0.555 68.234 68.868 -0.132 0.000 0.874 138 T HN 0.563 nan 8.240 nan 0.000 0.494 139 A N 1.843 124.483 122.820 -0.300 0.000 1.872 139 A HA 0.503 4.833 4.320 0.017 0.000 0.214 139 A C 2.804 180.105 177.584 -0.472 0.000 1.187 139 A CA 1.363 53.117 52.037 -0.472 0.000 0.614 139 A CB -1.340 17.313 19.000 -0.578 0.000 0.826 139 A HN 0.697 nan 8.150 nan 0.000 0.442 140 A N -0.870 121.640 122.820 -0.516 0.000 2.067 140 A HA -0.165 4.166 4.320 0.017 0.000 0.219 140 A C 2.046 179.261 177.584 -0.616 0.000 1.158 140 A CA 1.585 53.054 52.037 -0.945 0.000 0.661 140 A CB -0.497 17.791 19.000 -1.185 0.000 0.801 140 A HN 0.650 nan 8.150 nan 0.000 0.452 141 Q N -0.563 118.977 119.800 -0.434 0.000 2.124 141 Q HA -0.143 4.208 4.340 0.017 0.000 0.202 141 Q C 1.858 177.638 176.000 -0.367 0.000 0.977 141 Q CA 1.327 56.929 55.803 -0.335 0.000 0.850 141 Q CB -0.215 28.378 28.738 -0.242 0.000 0.901 141 Q HN 0.634 nan 8.270 nan 0.000 0.429 142 I N 0.186 120.488 120.570 -0.447 0.000 2.226 142 I HA -0.238 3.943 4.170 0.017 0.000 0.245 142 I C 2.085 177.961 176.117 -0.401 0.000 1.100 142 I CA 1.554 62.585 61.300 -0.448 0.000 1.374 142 I CB -1.528 36.032 38.000 -0.735 0.000 1.057 142 I HN 0.198 nan 8.210 nan 0.000 0.413 143 T N 0.371 114.641 114.554 -0.473 0.000 2.867 143 T HA -0.216 4.145 4.350 0.017 0.000 0.268 143 T C 1.876 176.030 174.700 -0.909 0.000 1.057 143 T CA 1.218 62.922 62.100 -0.660 0.000 1.136 143 T CB -0.173 68.243 68.868 -0.754 0.000 0.874 143 T HN 0.382 nan 8.240 nan 0.000 0.466 144 Q N 0.890 120.267 119.800 -0.704 0.000 2.020 144 Q HA -0.135 4.215 4.340 0.017 0.000 0.202 144 Q C 2.505 178.319 176.000 -0.310 0.000 0.982 144 Q CA 1.324 56.793 55.803 -0.558 0.000 0.838 144 Q CB -0.033 28.510 28.738 -0.325 0.000 0.899 144 Q HN 0.449 nan 8.270 nan 0.000 0.423 145 R N 0.195 120.555 120.500 -0.233 0.000 2.117 145 R HA -0.152 4.198 4.340 0.017 0.000 0.243 145 R C 2.338 178.588 176.300 -0.082 0.000 1.143 145 R CA 1.589 57.615 56.100 -0.123 0.000 0.968 145 R CB -0.152 30.074 30.300 -0.123 0.000 0.863 145 R HN 0.241 nan 8.270 nan 0.000 0.444 146 K N -0.513 119.810 120.400 -0.128 0.000 2.057 146 K HA -0.139 4.191 4.320 0.017 0.000 0.206 146 K C 1.877 178.558 176.600 0.135 0.000 1.050 146 K CA 1.178 57.456 56.287 -0.016 0.000 0.935 146 K CB -0.068 32.414 32.500 -0.030 0.000 0.715 146 K HN 0.203 nan 8.250 nan 0.000 0.439 147 W N 1.992 123.164 121.300 -0.213 0.000 2.402 147 W HA -0.048 4.623 4.660 0.018 0.000 0.286 147 W C 1.704 178.188 176.519 -0.060 0.000 1.221 147 W CA 0.541 57.747 57.345 -0.233 0.000 1.257 147 W CB -0.555 28.532 29.460 -0.622 0.000 1.120 147 W HN 0.212 nan 8.180 nan 0.000 0.551 148 E N -0.165 120.140 120.200 0.174 0.000 2.072 148 E HA -0.078 4.283 4.350 0.017 0.000 0.190 148 E C 2.352 179.029 176.600 0.128 0.000 0.982 148 E CA 1.209 57.728 56.400 0.198 0.000 0.803 148 E CB -0.398 29.393 29.700 0.151 0.000 0.755 148 E HN 0.103 nan 8.360 nan 0.000 0.453 149 A N 1.591 124.463 122.820 0.086 0.000 1.902 149 A HA -0.034 4.296 4.320 0.017 0.000 0.217 149 A C 2.242 179.864 177.584 0.062 0.000 1.181 149 A CA 1.537 53.609 52.037 0.059 0.000 0.623 149 A CB -0.389 18.632 19.000 0.035 0.000 0.818 149 A HN 0.246 nan 8.150 nan 0.000 0.443 150 A N -1.184 121.682 122.820 0.078 0.000 2.327 150 A HA 0.312 4.643 4.320 0.017 0.000 0.228 150 A C 0.611 178.228 177.584 0.055 0.000 1.275 150 A CA -0.277 51.792 52.037 0.055 0.000 0.875 150 A CB -0.279 18.750 19.000 0.048 0.000 0.925 150 A HN 0.328 nan 8.150 nan 0.000 0.493 151 R N -1.102 119.451 120.500 0.088 0.000 3.092 151 R HA -0.152 4.198 4.340 0.017 0.000 0.245 151 R C 0.674 177.030 176.300 0.093 0.000 0.881 151 R CA 0.761 56.920 56.100 0.098 0.000 0.614 151 R CB -2.563 27.772 30.300 0.059 0.000 1.128 151 R HN 0.353 nan 8.270 nan 0.000 0.483 152 V N 0.018 120.021 119.914 0.148 0.000 2.446 152 V HA -0.164 3.966 4.120 0.017 0.000 0.244 152 V C 2.495 178.712 176.094 0.206 0.000 1.039 152 V CA 2.003 64.358 62.300 0.093 0.000 1.045 152 V CB -0.325 31.450 31.823 -0.080 0.000 0.681 152 V HN 0.665 nan 8.190 nan 0.000 0.459 153 A N 0.160 123.202 122.820 0.369 0.000 1.940 153 A HA -0.256 4.074 4.320 0.017 0.000 0.219 153 A C 2.073 179.676 177.584 0.032 0.000 1.176 153 A CA 2.097 54.201 52.037 0.113 0.000 0.631 153 A CB -0.482 18.496 19.000 -0.036 0.000 0.814 153 A HN 0.543 nan 8.150 nan 0.000 0.446 154 E N 0.136 120.372 120.200 0.060 0.000 2.058 154 E HA -0.208 4.153 4.350 0.017 0.000 0.194 154 E C 2.239 178.856 176.600 0.029 0.000 0.997 154 E CA 1.742 58.161 56.400 0.031 0.000 0.801 154 E CB -0.363 29.359 29.700 0.037 0.000 0.746 154 E HN 0.778 nan 8.360 nan 0.000 0.450 155 Q N -0.117 119.702 119.800 0.032 0.000 2.084 155 Q HA -0.089 4.261 4.340 0.017 0.000 0.202 155 Q C 2.333 178.365 176.000 0.053 0.000 0.978 155 Q CA 1.022 56.840 55.803 0.025 0.000 0.844 155 Q CB -0.175 28.556 28.738 -0.011 0.000 0.898 155 Q HN 0.291 nan 8.270 nan 0.000 0.426 156 L N 0.265 121.515 121.223 0.046 0.000 2.017 156 L HA -0.186 4.164 4.340 0.017 0.000 0.208 156 L C 2.710 179.651 176.870 0.118 0.000 1.073 156 L CA 1.233 56.129 54.840 0.092 0.000 0.745 156 L CB -0.483 41.600 42.059 0.040 0.000 0.894 156 L HN 0.203 nan 8.230 nan 0.000 0.432 157 R N 0.528 121.049 120.500 0.035 0.000 2.083 157 R HA -0.216 4.135 4.340 0.017 0.000 0.237 157 R C 2.337 178.652 176.300 0.025 0.000 1.137 157 R CA 1.622 57.725 56.100 0.005 0.000 0.951 157 R CB -0.293 29.991 30.300 -0.027 0.000 0.851 157 R HN 0.338 nan 8.270 nan 0.000 0.434 158 A N 0.343 123.191 122.820 0.047 0.000 1.883 158 A HA -0.253 4.077 4.320 0.017 0.000 0.217 158 A C 2.062 179.694 177.584 0.080 0.000 1.186 158 A CA 1.610 53.677 52.037 0.050 0.000 0.624 158 A CB -1.060 17.974 19.000 0.056 0.000 0.822 158 A HN 0.668 nan 8.150 nan 0.000 0.444 159 Y N 0.524 120.833 120.300 0.015 0.000 2.089 159 Y HA -0.166 4.394 4.550 0.016 0.000 0.282 159 Y C 1.973 177.905 175.900 0.054 0.000 1.139 159 Y CA 1.865 59.989 58.100 0.040 0.000 1.123 159 Y CB -0.624 37.871 38.460 0.058 0.000 0.980 159 Y HN 0.190 nan 8.280 nan 0.000 0.493 160 L N 0.257 121.398 121.223 -0.137 0.000 2.129 160 L HA -0.255 4.095 4.340 0.017 0.000 0.212 160 L C 2.212 178.968 176.870 -0.190 0.000 1.087 160 L CA 2.029 56.737 54.840 -0.220 0.000 0.757 160 L CB -0.507 41.543 42.059 -0.015 0.000 0.896 160 L HN 0.403 nan 8.230 nan 0.000 0.434 161 E N -1.089 119.042 120.200 -0.116 0.000 2.340 161 E HA 0.010 4.370 4.350 0.017 0.000 0.194 161 E C 1.789 178.335 176.600 -0.091 0.000 0.996 161 E CA 0.537 56.884 56.400 -0.089 0.000 0.869 161 E CB 0.229 29.896 29.700 -0.054 0.000 0.835 161 E HN 0.533 nan 8.360 nan 0.000 0.493 162 G N 1.278 110.020 108.800 -0.097 0.000 2.529 162 G HA2 -0.040 3.930 3.960 0.017 0.000 0.220 162 G HA3 -0.040 3.930 3.960 0.017 0.000 0.220 162 G C 1.198 176.039 174.900 -0.098 0.000 1.976 162 G CA -0.241 44.818 45.100 -0.069 0.000 0.789 162 G HN 0.077 nan 8.290 nan 0.000 0.695 163 L N 0.822 122.007 121.223 -0.062 0.000 2.043 163 L HA -0.097 4.253 4.340 0.017 0.000 0.212 163 L C 2.773 179.554 176.870 -0.149 0.000 1.075 163 L CA 2.026 56.853 54.840 -0.021 0.000 0.752 163 L CB -0.858 41.324 42.059 0.205 0.000 0.891 163 L HN 0.376 nan 8.230 nan 0.000 0.432 164 c N -1.149 117.134 118.600 -0.528 0.000 2.388 164 c HA -0.208 4.372 4.570 0.017 0.000 0.277 164 c C 2.923 176.903 174.090 -0.182 0.000 1.210 164 c CA 1.861 57.897 56.329 -0.488 0.000 1.743 164 c CB -1.018 41.030 42.510 -0.770 0.000 2.047 164 c HN 0.616 nan 8.230 nan 0.000 0.458 165 V N -0.820 118.990 119.914 -0.173 0.000 2.427 165 V HA -0.131 4.000 4.120 0.017 0.000 0.248 165 V C 2.150 178.178 176.094 -0.110 0.000 1.051 165 V CA 2.404 64.640 62.300 -0.106 0.000 1.048 165 V CB -1.157 30.614 31.823 -0.087 0.000 0.666 165 V HN 0.620 nan 8.190 nan 0.000 0.456 166 E N 1.841 121.972 120.200 -0.115 0.000 2.051 166 E HA -0.163 4.197 4.350 0.017 0.000 0.192 166 E C 2.488 178.979 176.600 -0.181 0.000 0.991 166 E CA 1.990 58.322 56.400 -0.114 0.000 0.799 166 E CB -0.275 29.378 29.700 -0.079 0.000 0.748 166 E HN 0.881 nan 8.360 nan 0.000 0.449 167 S N 0.827 116.396 115.700 -0.219 0.000 2.383 167 S HA -0.143 4.338 4.470 0.017 0.000 0.227 167 S C 2.054 176.197 174.600 -0.761 0.000 1.026 167 S CA 0.737 58.650 58.200 -0.479 0.000 0.981 167 S CB -0.322 62.688 63.200 -0.318 0.000 0.818 167 S HN 0.174 nan 8.310 nan 0.000 0.472 168 L N 2.015 123.032 121.223 -0.344 0.000 2.046 168 L HA 0.120 4.471 4.340 0.017 0.000 0.208 168 L C 2.650 179.403 176.870 -0.194 0.000 1.077 168 L CA 1.815 56.555 54.840 -0.166 0.000 0.747 168 L CB -0.979 41.066 42.059 -0.022 0.000 0.896 168 L HN 0.290 nan 8.230 nan 0.000 0.432 169 R N -0.682 119.710 120.500 -0.181 0.000 2.091 169 R HA -0.204 4.146 4.340 0.017 0.000 0.238 169 R C 2.593 178.791 176.300 -0.170 0.000 1.136 169 R CA 1.792 57.804 56.100 -0.148 0.000 0.959 169 R CB -0.271 29.962 30.300 -0.112 0.000 0.856 169 R HN 0.405 nan 8.270 nan 0.000 0.437 170 R N -0.969 119.396 120.500 -0.224 0.000 2.075 170 R HA -0.152 4.198 4.340 0.017 0.000 0.232 170 R C 1.719 177.951 176.300 -0.113 0.000 1.126 170 R CA 1.471 57.465 56.100 -0.178 0.000 0.963 170 R CB -0.254 29.922 30.300 -0.207 0.000 0.858 170 R HN 0.244 nan 8.270 nan 0.000 0.435 171 Y N 1.019 121.217 120.300 -0.170 0.000 2.181 171 Y HA -0.163 4.396 4.550 0.015 0.000 0.288 171 Y C 2.131 177.687 175.900 -0.572 0.000 1.146 171 Y CA 0.851 58.756 58.100 -0.326 0.000 1.164 171 Y CB -0.683 37.550 38.460 -0.379 0.000 0.982 171 Y HN 0.050 nan 8.280 nan 0.000 0.515 172 L N -0.388 120.654 121.223 -0.302 0.000 2.131 172 L HA -0.207 4.143 4.340 0.017 0.000 0.210 172 L C 2.453 179.137 176.870 -0.310 0.000 1.092 172 L CA 1.635 56.235 54.840 -0.399 0.000 0.759 172 L CB -0.392 41.443 42.059 -0.375 0.000 0.903 172 L HN 0.139 nan 8.230 nan 0.000 0.435 173 E N 0.724 120.801 120.200 -0.204 0.000 2.028 173 E HA -0.173 4.187 4.350 0.017 0.000 0.190 173 E C 1.910 178.438 176.600 -0.119 0.000 0.984 173 E CA 1.377 57.696 56.400 -0.135 0.000 0.800 173 E CB -0.075 29.574 29.700 -0.086 0.000 0.758 173 E HN 0.318 nan 8.360 nan 0.000 0.448 174 N N -0.204 118.442 118.700 -0.091 0.000 2.223 174 N HA -0.067 4.684 4.740 0.017 0.000 0.185 174 N C 1.197 176.670 175.510 -0.062 0.000 1.016 174 N CA 1.402 54.448 53.050 -0.007 0.000 0.863 174 N CB -0.275 38.293 38.487 0.135 0.000 0.983 174 N HN 0.274 nan 8.380 nan 0.000 0.429 175 G N 0.779 109.361 108.800 -0.363 0.000 3.805 175 G HA2 0.037 4.007 3.960 0.017 0.000 0.290 175 G HA3 0.037 4.007 3.960 0.017 0.000 0.290 175 G C 1.143 175.809 174.900 -0.390 0.000 1.077 175 G CA -0.306 44.459 45.100 -0.557 0.000 0.852 175 G HN 0.342 nan 8.290 nan 0.000 0.531 176 K N 0.446 120.700 120.400 -0.244 0.000 2.211 176 K HA -0.123 4.208 4.320 0.017 0.000 0.204 176 K C 1.695 178.234 176.600 -0.102 0.000 1.047 176 K CA 1.423 57.609 56.287 -0.168 0.000 0.935 176 K CB -0.079 32.354 32.500 -0.111 0.000 0.728 176 K HN 0.366 nan 8.250 nan 0.000 0.452 177 E N 1.185 121.339 120.200 -0.077 0.000 2.209 177 E HA -0.190 4.170 4.350 0.017 0.000 0.196 177 E C 1.247 177.824 176.600 -0.039 0.000 0.993 177 E CA 1.907 58.286 56.400 -0.035 0.000 0.819 177 E CB 0.136 29.831 29.700 -0.008 0.000 0.745 177 E HN 0.669 nan 8.360 nan 0.000 0.477 178 T N -2.665 111.843 114.554 -0.076 0.000 3.174 178 T HA 0.131 4.491 4.350 0.017 0.000 0.252 178 T C 1.945 176.576 174.700 -0.115 0.000 0.984 178 T CA -0.157 61.887 62.100 -0.095 0.000 1.113 178 T CB -0.550 68.280 68.868 -0.063 0.000 1.088 178 T HN 0.068 nan 8.240 nan 0.000 0.442 179 L N 0.874 121.997 121.223 -0.167 0.000 2.191 179 L HA 0.048 4.399 4.340 0.017 0.000 0.212 179 L C 2.324 179.197 176.870 0.004 0.000 1.103 179 L CA 1.328 56.098 54.840 -0.117 0.000 0.769 179 L CB -0.579 41.251 42.059 -0.382 0.000 0.908 179 L HN 0.381 nan 8.230 nan 0.000 0.438 180 Q N -0.494 119.287 119.800 -0.032 0.000 2.188 180 Q HA 0.148 4.498 4.340 0.017 0.000 0.212 180 Q C 0.249 176.310 176.000 0.102 0.000 0.846 180 Q CA -0.127 55.715 55.803 0.065 0.000 0.989 180 Q CB 0.752 29.480 28.738 -0.017 0.000 1.114 180 Q HN 0.244 nan 8.270 nan 0.000 0.488 181 R N 0.827 121.389 120.500 0.103 0.000 2.343 181 R HA 0.598 4.949 4.340 0.017 0.000 0.320 181 R C -1.441 174.985 176.300 0.209 0.000 0.956 181 R CA -0.215 55.951 56.100 0.111 0.000 0.836 181 R CB 1.190 31.522 30.300 0.053 0.000 1.151 181 R HN 0.024 nan 8.270 nan 0.000 0.450 182 A N 4.439 127.393 122.820 0.222 0.000 2.271 182 A HA 0.316 4.647 4.320 0.017 0.000 0.317 182 A C -1.067 176.705 177.584 0.315 0.000 1.245 182 A CA -0.811 51.418 52.037 0.320 0.000 0.857 182 A CB 0.771 19.895 19.000 0.206 0.000 1.175 182 A HN 0.743 nan 8.150 nan 0.000 0.512 183 D N 5.209 125.848 120.400 0.399 0.000 2.280 183 D HA 0.347 4.997 4.640 0.017 0.000 0.243 183 D C -2.385 174.106 176.300 0.318 0.000 1.129 183 D CA -0.999 53.181 54.000 0.300 0.000 0.848 183 D CB 1.499 42.449 40.800 0.250 0.000 1.107 183 D HN 0.336 nan 8.370 nan 0.000 0.471 184 P HA 0.157 nan 4.420 nan 0.000 0.272 184 P C -2.596 174.750 177.300 0.076 0.000 1.230 184 P CA -1.143 62.056 63.100 0.164 0.000 0.788 184 P CB 0.292 32.080 31.700 0.147 0.000 0.949 185 P HA 0.281 nan 4.420 nan 0.000 0.279 185 P C -0.724 176.638 177.300 0.103 0.000 1.252 185 P CA -0.381 62.765 63.100 0.076 0.000 0.811 185 P CB 0.986 32.579 31.700 -0.178 0.000 1.035 186 K N 0.780 121.283 120.400 0.172 0.000 2.211 186 K HA 0.454 4.785 4.320 0.017 0.000 0.275 186 K C 0.304 177.031 176.600 0.211 0.000 1.024 186 K CA -0.361 56.021 56.287 0.158 0.000 0.887 186 K CB 0.927 33.516 32.500 0.149 0.000 1.084 186 K HN 0.492 nan 8.250 nan 0.000 0.463 187 T N 0.023 114.686 114.554 0.183 0.000 2.908 187 T HA 0.533 4.893 4.350 0.017 0.000 0.290 187 T C -0.705 174.171 174.700 0.293 0.000 1.034 187 T CA -0.897 61.329 62.100 0.210 0.000 1.010 187 T CB 1.413 70.333 68.868 0.086 0.000 1.068 187 T HN 0.810 nan 8.240 nan 0.000 0.481 188 H N -0.952 118.218 119.070 0.166 0.000 3.094 188 H HA 0.502 5.068 4.556 0.017 0.000 0.335 188 H C -2.246 173.247 175.328 0.275 0.000 1.254 188 H CA -0.834 55.316 56.048 0.170 0.000 1.240 188 H CB 0.683 30.515 29.762 0.117 0.000 1.936 188 H HN 0.582 nan 8.280 nan 0.000 0.536 189 V N 2.521 122.597 119.914 0.270 0.000 2.483 189 V HA 0.439 4.569 4.120 0.017 0.000 0.295 189 V C 0.583 176.908 176.094 0.384 0.000 1.035 189 V CA -0.133 62.353 62.300 0.311 0.000 0.896 189 V CB 1.543 33.626 31.823 0.434 0.000 0.986 189 V HN 0.982 nan 8.190 nan 0.000 0.447 190 T N 0.603 115.272 114.554 0.192 0.000 2.895 190 T HA 0.488 4.849 4.350 0.017 0.000 0.283 190 T C -0.645 173.813 174.700 -0.402 0.000 1.014 190 T CA -0.624 61.464 62.100 -0.019 0.000 1.037 190 T CB 1.597 70.398 68.868 -0.112 0.000 1.006 190 T HN 0.688 nan 8.240 nan 0.000 0.468 191 H N 1.332 119.895 119.070 -0.844 0.000 2.511 191 H HA 0.361 4.927 4.556 0.017 0.000 0.328 191 H C -1.201 173.765 175.328 -0.603 0.000 1.044 191 H CA -0.468 54.955 56.048 -1.041 0.000 1.212 191 H CB 0.696 29.267 29.762 -1.985 0.000 1.428 191 H HN 0.897 nan 8.280 nan 0.000 0.483 192 H N 5.806 124.651 119.070 -0.375 0.000 3.036 192 H HA 0.226 4.792 4.556 0.017 0.000 0.295 192 H C -2.471 172.730 175.328 -0.212 0.000 1.124 192 H CA -2.014 53.925 56.048 -0.181 0.000 1.507 192 H CB 1.670 31.332 29.762 -0.166 0.000 1.591 192 H HN 0.467 nan 8.280 nan 0.000 0.510 193 P HA -0.056 nan 4.420 nan 0.000 0.263 193 P C 0.365 177.634 177.300 -0.052 0.000 1.195 193 P CA 0.132 63.222 63.100 -0.017 0.000 0.762 193 P CB 1.006 32.741 31.700 0.057 0.000 0.799 194 I N 0.926 121.447 120.570 -0.082 0.000 2.731 194 I HA 0.007 4.187 4.170 0.017 0.000 0.260 194 I C 1.254 177.326 176.117 -0.074 0.000 1.138 194 I CA 1.319 62.571 61.300 -0.081 0.000 1.461 194 I CB -0.628 37.317 38.000 -0.091 0.000 1.128 194 I HN 0.382 nan 8.210 nan 0.000 0.438 195 S N -1.026 114.628 115.700 -0.076 0.000 2.973 195 S HA 0.356 4.837 4.470 0.017 0.000 0.317 195 S C 0.009 174.548 174.600 -0.101 0.000 1.196 195 S CA -0.589 57.549 58.200 -0.105 0.000 0.894 195 S CB 1.533 64.651 63.200 -0.137 0.000 1.292 195 S HN -0.004 nan 8.310 nan 0.000 0.614 196 D N -0.052 120.231 120.400 -0.195 0.000 2.340 196 D HA 0.200 4.851 4.640 0.017 0.000 0.220 196 D C 0.821 177.153 176.300 0.052 0.000 1.039 196 D CA 0.790 54.719 54.000 -0.118 0.000 0.866 196 D CB -0.116 40.578 40.800 -0.177 0.000 0.913 196 D HN 0.657 nan 8.370 nan 0.000 0.523 197 H N -0.687 118.373 119.070 -0.016 0.000 2.927 197 H HA 0.292 4.858 4.556 0.017 0.000 0.255 197 H C 0.236 175.542 175.328 -0.036 0.000 0.974 197 H CA -0.136 55.901 56.048 -0.018 0.000 1.199 197 H CB 1.487 31.239 29.762 -0.017 0.000 1.447 197 H HN -0.058 nan 8.280 nan 0.000 0.467 198 E N 1.531 121.761 120.200 0.050 0.000 2.312 198 E HA 0.467 4.828 4.350 0.017 0.000 0.267 198 E C -1.155 175.384 176.600 -0.101 0.000 0.894 198 E CA -0.986 55.391 56.400 -0.039 0.000 0.773 198 E CB 3.573 33.243 29.700 -0.051 0.000 1.241 198 E HN 0.028 nan 8.360 nan 0.000 0.432 199 V N -1.745 118.050 119.914 -0.197 0.000 3.078 199 V HA 0.657 4.787 4.120 0.017 0.000 0.311 199 V C -0.599 175.256 176.094 -0.400 0.000 1.138 199 V CA -0.734 61.383 62.300 -0.305 0.000 1.007 199 V CB 1.978 33.524 31.823 -0.462 0.000 1.045 199 V HN 0.611 nan 8.190 nan 0.000 0.432 200 T N 4.020 118.332 114.554 -0.403 0.000 2.771 200 T HA 0.679 5.039 4.350 0.017 0.000 0.281 200 T C -0.411 173.985 174.700 -0.508 0.000 0.982 200 T CA -0.208 61.660 62.100 -0.386 0.000 0.978 200 T CB 0.844 69.579 68.868 -0.223 0.000 0.930 200 T HN 0.631 nan 8.240 nan 0.000 0.447 201 L N 3.722 124.615 121.223 -0.549 0.000 2.305 201 L HA 0.594 4.944 4.340 0.017 0.000 0.284 201 L C 0.282 177.017 176.870 -0.224 0.000 1.013 201 L CA -0.773 53.775 54.840 -0.487 0.000 0.819 201 L CB 1.479 43.110 42.059 -0.714 0.000 1.227 201 L HN 0.407 nan 8.230 nan 0.000 0.417 202 R N 2.772 123.235 120.500 -0.063 0.000 2.393 202 R HA 0.415 4.765 4.340 0.017 0.000 0.315 202 R C -1.232 175.138 176.300 0.117 0.000 0.952 202 R CA -0.415 55.669 56.100 -0.026 0.000 0.842 202 R CB 1.612 31.704 30.300 -0.347 0.000 1.163 202 R HN 0.684 nan 8.270 nan 0.000 0.450 203 c N 6.731 125.444 118.600 0.188 0.000 2.265 203 c HA 0.520 5.100 4.570 0.017 0.000 0.332 203 c C -0.789 173.247 174.090 -0.090 0.000 1.248 203 c CA -0.631 55.709 56.329 0.019 0.000 1.727 203 c CB -0.726 41.621 42.510 -0.272 0.000 2.348 203 c HN 0.860 nan 8.230 nan 0.000 0.519 204 W N 3.825 125.041 121.300 -0.141 0.000 2.509 204 W HA 0.634 5.304 4.660 0.017 0.000 0.351 204 W C -0.017 176.517 176.519 0.024 0.000 1.107 204 W CA -0.436 56.884 57.345 -0.042 0.000 1.264 204 W CB 1.258 30.582 29.460 -0.227 0.000 1.312 204 W HN 0.853 nan 8.180 nan 0.000 0.608 205 A N 3.103 126.161 122.820 0.396 0.000 2.414 205 A HA 0.799 5.130 4.320 0.017 0.000 0.286 205 A C -1.524 176.387 177.584 0.545 0.000 1.073 205 A CA -0.549 51.657 52.037 0.281 0.000 0.727 205 A CB 0.408 19.392 19.000 -0.027 0.000 1.215 205 A HN 0.634 nan 8.150 nan 0.000 0.430 206 L N 1.012 122.529 121.223 0.490 0.000 2.309 206 L HA 0.785 5.135 4.340 0.017 0.000 0.261 206 L C 1.293 178.371 176.870 0.346 0.000 1.021 206 L CA -0.464 54.637 54.840 0.436 0.000 0.823 206 L CB 1.884 44.130 42.059 0.311 0.000 1.366 206 L HN 1.265 nan 8.230 nan 0.000 0.423 207 G N 1.210 110.110 108.800 0.166 0.000 2.321 207 G HA2 -0.307 3.664 3.960 0.017 0.000 0.287 207 G HA3 -0.307 3.664 3.960 0.017 0.000 0.287 207 G C -0.255 174.727 174.900 0.137 0.000 1.018 207 G CA 0.861 46.014 45.100 0.089 0.000 0.855 207 G HN 0.529 nan 8.290 nan 0.000 0.507 208 F N -1.698 118.321 119.950 0.115 0.000 2.440 208 F HA 0.868 5.405 4.527 0.018 0.000 0.328 208 F C -0.246 175.742 175.800 0.313 0.000 1.070 208 F CA -2.858 55.175 58.000 0.054 0.000 1.011 208 F CB 1.198 40.009 39.000 -0.316 0.000 1.226 208 F HN 0.184 nan 8.300 nan 0.000 0.491 209 Y N 2.642 123.185 120.300 0.404 0.000 2.480 209 Y HA 0.486 5.046 4.550 0.018 0.000 0.329 209 Y C -2.978 173.252 175.900 0.550 0.000 1.127 209 Y CA -2.495 55.876 58.100 0.452 0.000 1.037 209 Y CB 2.224 40.869 38.460 0.307 0.000 1.320 209 Y HN 0.548 nan 8.280 nan 0.000 0.446 210 P HA 0.193 nan 4.420 nan 0.000 0.286 210 P C -0.027 177.175 177.300 -0.164 0.000 1.293 210 P CA 0.585 63.253 63.100 -0.720 0.000 0.770 210 P CB 0.920 32.245 31.700 -0.626 0.000 1.206 211 A N -0.685 121.756 122.820 -0.633 0.000 1.933 211 A HA -0.149 4.181 4.320 0.017 0.000 0.218 211 A C 1.171 178.702 177.584 -0.087 0.000 1.175 211 A CA 1.293 52.890 52.037 -0.734 0.000 0.628 211 A CB -1.354 16.872 19.000 -1.290 0.000 0.814 211 A HN 0.632 nan 8.150 nan 0.000 0.444 212 E N -0.142 119.984 120.200 -0.123 0.000 2.558 212 E HA 0.294 4.654 4.350 0.017 0.000 0.255 212 E C -0.433 176.191 176.600 0.040 0.000 0.968 212 E CA 0.600 56.962 56.400 -0.064 0.000 0.939 212 E CB -0.124 29.506 29.700 -0.117 0.000 0.921 212 E HN 0.432 nan 8.360 nan 0.000 0.477 213 I N 2.853 123.418 120.570 -0.009 0.000 2.947 213 I HA 0.312 4.492 4.170 0.017 0.000 0.301 213 I C -1.436 174.627 176.117 -0.091 0.000 1.453 213 I CA -0.429 60.838 61.300 -0.055 0.000 0.984 213 I CB 2.254 40.083 38.000 -0.285 0.000 1.333 213 I HN 0.463 nan 8.210 nan 0.000 0.475 214 T N 6.072 120.566 114.554 -0.101 0.000 2.890 214 T HA 0.549 4.910 4.350 0.017 0.000 0.295 214 T C -0.947 173.695 174.700 -0.097 0.000 0.993 214 T CA -0.348 61.701 62.100 -0.084 0.000 0.979 214 T CB 1.016 69.849 68.868 -0.059 0.000 0.967 214 T HN 0.259 nan 8.240 nan 0.000 0.441 215 L N 4.072 125.235 121.223 -0.100 0.000 2.333 215 L HA 0.755 5.106 4.340 0.017 0.000 0.280 215 L C 0.245 177.063 176.870 -0.086 0.000 1.004 215 L CA -0.752 54.014 54.840 -0.123 0.000 0.820 215 L CB 1.866 43.842 42.059 -0.139 0.000 1.247 215 L HN 0.741 nan 8.230 nan 0.000 0.416 216 T N -1.957 112.539 114.554 -0.097 0.000 2.916 216 T HA 0.485 4.846 4.350 0.017 0.000 0.305 216 T C -1.347 173.335 174.700 -0.030 0.000 1.119 216 T CA -0.705 61.395 62.100 -0.001 0.000 1.008 216 T CB 1.320 70.226 68.868 0.062 0.000 1.129 216 T HN 0.404 nan 8.240 nan 0.000 0.480 217 W N 1.299 122.672 121.300 0.121 0.000 2.478 217 W HA 0.572 5.242 4.660 0.018 0.000 0.318 217 W C 0.243 176.865 176.519 0.172 0.000 1.062 217 W CA -0.555 56.877 57.345 0.145 0.000 1.210 217 W CB 1.844 31.392 29.460 0.147 0.000 1.325 217 W HN 0.636 nan 8.180 nan 0.000 0.496 218 Q N 3.126 123.236 119.800 0.518 0.000 2.333 218 Q HA 0.353 4.704 4.340 0.017 0.000 0.267 218 Q C -0.494 175.586 176.000 0.133 0.000 1.012 218 Q CA -1.012 54.979 55.803 0.314 0.000 0.824 218 Q CB 2.038 30.999 28.738 0.372 0.000 1.290 218 Q HN 0.360 nan 8.270 nan 0.000 0.449 219 R N 2.989 123.442 120.500 -0.078 0.000 2.239 219 R HA 0.149 4.500 4.340 0.017 0.000 0.332 219 R C -0.969 175.207 176.300 -0.207 0.000 0.988 219 R CA 0.027 55.870 56.100 -0.428 0.000 0.859 219 R CB 0.254 30.229 30.300 -0.541 0.000 1.148 219 R HN 0.724 nan 8.270 nan 0.000 0.482 220 D N 3.254 123.562 120.400 -0.155 0.000 3.059 220 D HA -0.196 4.455 4.640 0.017 0.000 0.220 220 D C 0.755 177.045 176.300 -0.016 0.000 1.169 220 D CA 1.840 55.801 54.000 -0.065 0.000 0.902 220 D CB -1.072 39.684 40.800 -0.074 0.000 1.116 220 D HN 0.994 nan 8.370 nan 0.000 0.417 221 G N -1.651 107.159 108.800 0.015 0.000 2.195 221 G HA2 -0.258 3.712 3.960 0.017 0.000 0.224 221 G HA3 -0.258 3.712 3.960 0.017 0.000 0.224 221 G C -0.173 174.736 174.900 0.015 0.000 0.990 221 G CA 0.006 45.126 45.100 0.034 0.000 0.639 221 G HN 0.309 nan 8.290 nan 0.000 0.514 222 E N 1.999 122.202 120.200 0.004 0.000 2.174 222 E HA 0.327 4.687 4.350 0.017 0.000 0.282 222 E C -0.417 176.205 176.600 0.037 0.000 0.992 222 E CA -0.538 55.865 56.400 0.005 0.000 0.803 222 E CB 0.960 30.653 29.700 -0.011 0.000 1.090 222 E HN 0.407 nan 8.360 nan 0.000 0.396 223 D N 2.594 123.019 120.400 0.041 0.000 2.425 223 D HA -0.025 4.626 4.640 0.017 0.000 0.247 223 D C 0.323 176.676 176.300 0.088 0.000 1.147 223 D CA 0.239 54.285 54.000 0.076 0.000 0.879 223 D CB 0.911 41.737 40.800 0.044 0.000 1.179 223 D HN 0.151 nan 8.370 nan 0.000 0.456 224 Q N 1.953 121.840 119.800 0.145 0.000 2.412 224 Q HA 0.049 4.399 4.340 0.017 0.000 0.298 224 Q C 1.235 177.307 176.000 0.120 0.000 0.938 224 Q CA -0.104 55.782 55.803 0.139 0.000 0.968 224 Q CB 0.045 28.907 28.738 0.206 0.000 1.187 224 Q HN 0.452 nan 8.270 nan 0.000 0.421 225 T N 1.533 116.140 114.554 0.088 0.000 2.493 225 T HA -0.267 4.093 4.350 0.017 0.000 0.256 225 T C 1.360 176.094 174.700 0.056 0.000 1.195 225 T CA 1.757 63.896 62.100 0.065 0.000 1.183 225 T CB -0.046 68.846 68.868 0.040 0.000 0.863 225 T HN 0.537 nan 8.240 nan 0.000 0.418 226 Q N 0.991 120.817 119.800 0.043 0.000 2.557 226 Q HA -0.016 4.334 4.340 0.017 0.000 0.217 226 Q C 0.601 176.624 176.000 0.038 0.000 0.978 226 Q CA 0.607 56.429 55.803 0.033 0.000 0.950 226 Q CB 0.031 28.784 28.738 0.025 0.000 0.991 226 Q HN 0.599 nan 8.270 nan 0.000 0.533 227 D N -0.020 120.413 120.400 0.054 0.000 2.520 227 D HA 0.067 4.717 4.640 0.017 0.000 0.223 227 D C -0.199 176.136 176.300 0.058 0.000 1.186 227 D CA 0.213 54.244 54.000 0.051 0.000 0.821 227 D CB 1.002 41.839 40.800 0.063 0.000 1.072 227 D HN 0.006 nan 8.370 nan 0.000 0.518 228 T N 1.015 115.621 114.554 0.087 0.000 2.829 228 T HA 0.215 4.576 4.350 0.017 0.000 0.282 228 T C -0.058 174.699 174.700 0.095 0.000 0.990 228 T CA -0.449 61.724 62.100 0.121 0.000 1.028 228 T CB 2.598 71.597 68.868 0.219 0.000 0.951 228 T HN -0.095 nan 8.240 nan 0.000 0.460 229 E N 2.597 122.866 120.200 0.114 0.000 2.130 229 E HA 0.338 4.698 4.350 0.017 0.000 0.284 229 E C -1.265 175.368 176.600 0.054 0.000 1.018 229 E CA -0.609 55.846 56.400 0.092 0.000 0.817 229 E CB 0.439 30.234 29.700 0.159 0.000 1.078 229 E HN 0.294 nan 8.360 nan 0.000 0.396 230 L N 6.896 128.076 121.223 -0.071 0.000 2.318 230 L HA 0.239 4.589 4.340 0.017 0.000 0.277 230 L C -0.605 176.052 176.870 -0.355 0.000 1.008 230 L CA -0.755 53.973 54.840 -0.186 0.000 0.846 230 L CB 1.336 43.339 42.059 -0.093 0.000 1.220 230 L HN 0.384 nan 8.230 nan 0.000 0.423 231 V N 1.170 120.652 119.914 -0.721 0.000 3.051 231 V HA 0.333 4.463 4.120 0.017 0.000 0.306 231 V C 0.520 176.368 176.094 -0.409 0.000 1.083 231 V CA -0.828 61.056 62.300 -0.693 0.000 1.104 231 V CB 0.795 31.905 31.823 -1.188 0.000 1.027 231 V HN 0.829 nan 8.190 nan 0.000 0.483 232 E N 1.439 121.482 120.200 -0.262 0.000 2.384 232 E HA 0.121 4.481 4.350 0.017 0.000 0.266 232 E C -0.061 176.475 176.600 -0.107 0.000 1.012 232 E CA -0.339 55.973 56.400 -0.147 0.000 0.901 232 E CB 0.619 30.264 29.700 -0.092 0.000 0.967 232 E HN 0.897 nan 8.360 nan 0.000 0.435 233 T N 5.118 119.646 114.554 -0.043 0.000 2.946 233 T HA 0.029 4.389 4.350 0.017 0.000 0.312 233 T C 0.242 175.004 174.700 0.103 0.000 1.066 233 T CA 0.277 62.413 62.100 0.060 0.000 1.138 233 T CB 0.157 69.069 68.868 0.074 0.000 1.014 233 T HN 0.472 nan 8.240 nan 0.000 0.544 234 R N 2.688 123.291 120.500 0.173 0.000 2.795 234 R HA 0.600 4.951 4.340 0.017 0.000 0.275 234 R C -3.318 173.092 176.300 0.183 0.000 0.981 234 R CA -2.470 53.727 56.100 0.162 0.000 0.917 234 R CB 1.593 31.953 30.300 0.099 0.000 1.202 234 R HN 0.291 nan 8.270 nan 0.000 0.469 235 P HA 0.146 nan 4.420 nan 0.000 0.286 235 P C -0.126 177.068 177.300 -0.176 0.000 1.269 235 P CA -0.283 62.666 63.100 -0.252 0.000 0.787 235 P CB 1.874 33.445 31.700 -0.216 0.000 0.920 236 A N 3.236 125.908 122.820 -0.247 0.000 2.016 236 A HA 0.279 4.610 4.320 0.017 0.000 0.217 236 A C 1.669 179.188 177.584 -0.108 0.000 1.162 236 A CA 1.571 53.536 52.037 -0.120 0.000 0.662 236 A CB -1.223 17.709 19.000 -0.112 0.000 0.812 236 A HN 0.689 nan 8.150 nan 0.000 0.450 237 G N -0.136 108.567 108.800 -0.161 0.000 2.238 237 G HA2 -0.231 3.739 3.960 0.017 0.000 0.217 237 G HA3 -0.231 3.739 3.960 0.017 0.000 0.217 237 G C 0.169 175.007 174.900 -0.103 0.000 0.996 237 G CA 0.626 45.660 45.100 -0.110 0.000 0.632 237 G HN 0.829 nan 8.290 nan 0.000 0.503 238 D N -0.216 120.113 120.400 -0.118 0.000 2.615 238 D HA 0.391 5.041 4.640 0.017 0.000 0.236 238 D C 1.199 177.438 176.300 -0.102 0.000 1.233 238 D CA 0.183 54.130 54.000 -0.088 0.000 0.829 238 D CB 0.099 40.862 40.800 -0.062 0.000 1.024 238 D HN 0.796 nan 8.370 nan 0.000 0.490 239 R N -0.977 119.438 120.500 -0.142 0.000 3.606 239 R HA -0.229 4.121 4.340 0.017 0.000 0.439 239 R C -0.464 175.753 176.300 -0.137 0.000 0.585 239 R CA 1.707 57.743 56.100 -0.107 0.000 1.521 239 R CB -2.561 27.694 30.300 -0.074 0.000 2.112 239 R HN 0.437 nan 8.270 nan 0.000 0.375 240 T N -1.464 112.961 114.554 -0.214 0.000 2.881 240 T HA 0.697 5.057 4.350 0.017 0.000 0.278 240 T C 0.086 174.418 174.700 -0.614 0.000 0.982 240 T CA -0.547 61.434 62.100 -0.198 0.000 0.989 240 T CB 1.034 69.851 68.868 -0.086 0.000 1.058 240 T HN 0.170 nan 8.240 nan 0.000 0.529 241 F N -0.332 119.300 119.950 -0.530 0.000 2.618 241 F HA 0.620 5.157 4.527 0.017 0.000 0.332 241 F C 0.423 175.768 175.800 -0.760 0.000 1.061 241 F CA -1.001 56.612 58.000 -0.646 0.000 0.974 241 F CB 2.192 40.772 39.000 -0.699 0.000 1.310 241 F HN 0.592 nan 8.300 nan 0.000 0.491 242 Q N 0.828 120.629 119.800 0.002 0.000 2.451 242 Q HA 0.670 5.020 4.340 0.017 0.000 0.281 242 Q C -1.440 174.822 176.000 0.438 0.000 1.099 242 Q CA -1.322 54.683 55.803 0.337 0.000 0.806 242 Q CB 3.811 32.742 28.738 0.322 0.000 1.419 242 Q HN 0.545 nan 8.270 nan 0.000 0.427 243 K N 1.383 122.060 120.400 0.462 0.000 2.622 243 K HA 0.413 4.743 4.320 0.017 0.000 0.273 243 K C -2.115 174.545 176.600 0.101 0.000 0.957 243 K CA -0.563 55.823 56.287 0.165 0.000 0.861 243 K CB 1.817 34.418 32.500 0.168 0.000 1.405 243 K HN 0.792 nan 8.250 nan 0.000 0.406 244 W N 1.141 122.322 121.300 -0.199 0.000 3.217 244 W HA 0.784 5.455 4.660 0.017 0.000 0.323 244 W C -1.932 174.438 176.519 -0.249 0.000 1.216 244 W CA -1.036 56.073 57.345 -0.394 0.000 1.194 244 W CB 1.349 30.193 29.460 -1.026 0.000 1.397 244 W HN 0.671 nan 8.180 nan 0.000 0.537 245 A N 1.873 124.855 122.820 0.270 0.000 2.330 245 A HA 0.863 5.194 4.320 0.017 0.000 0.313 245 A C -0.988 176.950 177.584 0.590 0.000 1.124 245 A CA -0.510 51.727 52.037 0.333 0.000 0.774 245 A CB 1.142 20.237 19.000 0.158 0.000 1.198 245 A HN 1.158 nan 8.150 nan 0.000 0.465 246 A N 1.228 124.361 122.820 0.521 0.000 2.380 246 A HA 0.884 5.214 4.320 0.017 0.000 0.315 246 A C -0.924 176.665 177.584 0.009 0.000 1.101 246 A CA -0.689 51.493 52.037 0.243 0.000 0.771 246 A CB 1.721 20.801 19.000 0.134 0.000 1.287 246 A HN 2.074 nan 8.150 nan 0.000 0.436 247 V N 1.828 121.534 119.914 -0.347 0.000 2.891 247 V HA 0.561 4.691 4.120 0.017 0.000 0.304 247 V C -1.084 174.714 176.094 -0.494 0.000 1.171 247 V CA -0.446 61.592 62.300 -0.435 0.000 0.943 247 V CB 2.230 33.642 31.823 -0.686 0.000 1.037 247 V HN 1.440 nan 8.190 nan 0.000 0.427 248 V N 5.906 125.620 119.914 -0.334 0.000 2.368 248 V HA 0.793 4.923 4.120 0.017 0.000 0.266 248 V C 0.030 175.904 176.094 -0.366 0.000 1.045 248 V CA -0.181 61.929 62.300 -0.317 0.000 0.899 248 V CB 0.838 32.553 31.823 -0.181 0.000 1.006 248 V HN 1.262 nan 8.190 nan 0.000 0.470 249 V N 2.898 122.513 119.914 -0.499 0.000 2.667 249 V HA 0.789 4.920 4.120 0.017 0.000 0.308 249 V C -2.669 173.274 176.094 -0.251 0.000 1.048 249 V CA -2.823 59.175 62.300 -0.504 0.000 0.928 249 V CB 1.670 32.879 31.823 -1.024 0.000 1.004 249 V HN 0.678 nan 8.190 nan 0.000 0.444 250 P HA 0.165 nan 4.420 nan 0.000 0.271 250 P C -0.065 177.223 177.300 -0.020 0.000 1.216 250 P CA 0.313 63.395 63.100 -0.031 0.000 0.771 250 P CB 0.668 32.378 31.700 0.017 0.000 0.864 251 S N 2.715 118.419 115.700 0.007 0.000 2.544 251 S HA 0.303 4.783 4.470 0.017 0.000 0.290 251 S C 1.445 176.081 174.600 0.060 0.000 1.276 251 S CA 1.172 59.396 58.200 0.041 0.000 1.075 251 S CB -1.278 61.964 63.200 0.071 0.000 0.849 251 S HN 0.871 nan 8.310 nan 0.000 0.494 252 G N 3.989 112.842 108.800 0.088 0.000 2.175 252 G HA2 -0.185 3.785 3.960 0.017 0.000 0.244 252 G HA3 -0.185 3.785 3.960 0.017 0.000 0.244 252 G C 0.173 175.134 174.900 0.101 0.000 0.982 252 G CA 0.420 45.576 45.100 0.094 0.000 0.641 252 G HN 0.706 nan 8.290 nan 0.000 0.527 253 E N -0.472 119.793 120.200 0.109 0.000 2.660 253 E HA 0.220 4.580 4.350 0.017 0.000 0.216 253 E C 1.332 178.067 176.600 0.225 0.000 0.986 253 E CA -0.012 56.480 56.400 0.153 0.000 1.037 253 E CB 0.313 30.110 29.700 0.162 0.000 1.041 253 E HN 0.497 nan 8.360 nan 0.000 0.480 254 E N 0.814 121.120 120.200 0.177 0.000 2.265 254 E HA -0.167 4.193 4.350 0.017 0.000 0.196 254 E C 1.516 178.297 176.600 0.303 0.000 0.996 254 E CA 0.849 57.364 56.400 0.193 0.000 0.832 254 E CB 0.116 29.967 29.700 0.251 0.000 0.756 254 E HN 0.081 nan 8.360 nan 0.000 0.491 255 Q N -0.176 119.779 119.800 0.259 0.000 2.403 255 Q HA 0.085 4.435 4.340 0.017 0.000 0.203 255 Q C 1.138 177.256 176.000 0.197 0.000 0.932 255 Q CA 0.428 56.363 55.803 0.220 0.000 0.945 255 Q CB 0.311 29.140 28.738 0.152 0.000 1.045 255 Q HN 0.278 nan 8.270 nan 0.000 0.511 256 R N -0.862 119.772 120.500 0.224 0.000 2.317 256 R HA 0.097 4.447 4.340 0.017 0.000 0.208 256 R C -0.260 176.030 176.300 -0.015 0.000 0.914 256 R CA 0.141 56.290 56.100 0.080 0.000 1.060 256 R CB 0.474 30.779 30.300 0.008 0.000 1.015 256 R HN 0.083 nan 8.270 nan 0.000 0.498 257 Y N 0.195 120.575 120.300 0.134 0.000 2.377 257 Y HA 0.287 4.847 4.550 0.017 0.000 0.339 257 Y C 0.394 176.523 175.900 0.381 0.000 1.011 257 Y CA -0.866 57.368 58.100 0.223 0.000 1.093 257 Y CB 2.046 40.536 38.460 0.049 0.000 1.201 257 Y HN -0.138 nan 8.280 nan 0.000 0.455 258 T N -0.936 113.937 114.554 0.533 0.000 2.916 258 T HA 0.424 4.785 4.350 0.017 0.000 0.298 258 T C -1.087 173.485 174.700 -0.214 0.000 1.031 258 T CA -0.813 61.393 62.100 0.175 0.000 0.993 258 T CB 0.923 69.770 68.868 -0.034 0.000 1.045 258 T HN 0.785 nan 8.240 nan 0.000 0.454 259 c N 4.543 122.731 118.600 -0.687 0.000 2.330 259 c HA 0.605 5.186 4.570 0.017 0.000 0.344 259 c C -0.313 173.310 174.090 -0.779 0.000 1.273 259 c CA -0.308 55.387 56.329 -1.056 0.000 1.879 259 c CB -0.850 40.879 42.510 -1.302 0.000 2.376 259 c HN 0.979 nan 8.230 nan 0.000 0.534 260 H N 4.223 123.113 119.070 -0.300 0.000 2.466 260 H HA 0.562 5.128 4.556 0.017 0.000 0.338 260 H C -0.684 174.541 175.328 -0.172 0.000 1.091 260 H CA -0.256 55.690 56.048 -0.171 0.000 1.207 260 H CB 1.787 31.486 29.762 -0.105 0.000 1.466 260 H HN 0.527 nan 8.280 nan 0.000 0.493 261 V N 3.806 123.701 119.914 -0.032 0.000 2.540 261 V HA 0.283 4.413 4.120 0.017 0.000 0.302 261 V C -0.307 175.768 176.094 -0.031 0.000 1.035 261 V CA -0.837 61.422 62.300 -0.068 0.000 0.873 261 V CB 2.078 33.842 31.823 -0.098 0.000 0.992 261 V HN 0.707 nan 8.190 nan 0.000 0.428 262 Q N 3.153 122.927 119.800 -0.043 0.000 2.310 262 Q HA 0.654 5.004 4.340 0.017 0.000 0.270 262 Q C -1.412 174.594 176.000 0.011 0.000 1.025 262 Q CA -0.677 55.115 55.803 -0.018 0.000 0.772 262 Q CB 2.834 31.552 28.738 -0.033 0.000 1.253 262 Q HN 0.889 nan 8.270 nan 0.000 0.450 263 H N 0.176 119.194 119.070 -0.086 0.000 3.038 263 H HA 0.071 4.637 4.556 0.017 0.000 0.362 263 H C -0.108 175.202 175.328 -0.030 0.000 1.167 263 H CA -0.510 55.490 56.048 -0.078 0.000 1.197 263 H CB 1.470 31.173 29.762 -0.098 0.000 1.840 263 H HN 0.740 nan 8.280 nan 0.000 0.540 264 E N 1.968 121.896 120.200 -0.453 0.000 2.515 264 E HA 0.008 4.369 4.350 0.017 0.000 0.201 264 E C 0.901 177.441 176.600 -0.101 0.000 1.071 264 E CA 0.887 57.142 56.400 -0.242 0.000 0.880 264 E CB 0.118 29.667 29.700 -0.252 0.000 0.828 264 E HN 0.637 nan 8.360 nan 0.000 0.540 265 G N 0.750 109.579 108.800 0.048 0.000 3.088 265 G HA2 0.169 4.140 3.960 0.017 0.000 0.217 265 G HA3 0.169 4.140 3.960 0.017 0.000 0.217 265 G C 0.289 175.296 174.900 0.178 0.000 1.159 265 G CA -0.341 44.904 45.100 0.242 0.000 0.760 265 G HN 0.112 nan 8.290 nan 0.000 0.550 266 L N 1.423 122.727 121.223 0.135 0.000 2.313 266 L HA 0.330 4.680 4.340 0.017 0.000 0.283 266 L C -0.995 175.903 176.870 0.047 0.000 1.013 266 L CA -1.911 52.981 54.840 0.087 0.000 0.816 266 L CB 2.324 44.431 42.059 0.080 0.000 1.236 266 L HN -0.092 nan 8.230 nan 0.000 0.419 267 P HA -0.122 nan 4.420 nan 0.000 0.218 267 P C 0.021 177.330 177.300 0.016 0.000 1.149 267 P CA 1.142 64.256 63.100 0.023 0.000 0.817 267 P CB 0.528 32.243 31.700 0.024 0.000 0.785 268 K N -0.021 120.391 120.400 0.020 0.000 2.468 268 K HA 0.463 4.793 4.320 0.017 0.000 0.252 268 K C -2.865 173.747 176.600 0.020 0.000 0.932 268 K CA -2.395 53.902 56.287 0.016 0.000 0.794 268 K CB 2.000 34.510 32.500 0.016 0.000 1.241 268 K HN -0.292 nan 8.250 nan 0.000 0.428 269 P HA -0.024 nan 4.420 nan 0.000 0.264 269 P C -0.720 176.602 177.300 0.037 0.000 1.183 269 P CA 0.097 63.211 63.100 0.023 0.000 0.763 269 P CB 0.458 32.168 31.700 0.016 0.000 0.807 270 L N 2.484 123.724 121.223 0.028 0.000 2.439 270 L HA 0.498 4.848 4.340 0.017 0.000 0.259 270 L C 0.324 177.201 176.870 0.011 0.000 1.129 270 L CA 0.030 54.879 54.840 0.015 0.000 0.803 270 L CB 1.085 43.140 42.059 -0.007 0.000 1.161 270 L HN 0.349 nan 8.230 nan 0.000 0.462 271 T N 2.526 117.062 114.554 -0.030 0.000 3.109 271 T HA 0.596 4.956 4.350 0.017 0.000 0.311 271 T C -1.128 173.506 174.700 -0.110 0.000 1.011 271 T CA -0.517 61.510 62.100 -0.122 0.000 1.026 271 T CB 1.455 70.305 68.868 -0.030 0.000 1.047 271 T HN 0.199 nan 8.240 nan 0.000 0.448 272 L N 1.208 122.330 121.223 -0.169 0.000 2.341 272 L HA 0.856 5.206 4.340 0.017 0.000 0.254 272 L C -0.071 176.792 176.870 -0.012 0.000 1.040 272 L CA -1.168 53.633 54.840 -0.066 0.000 0.837 272 L CB 1.293 43.332 42.059 -0.034 0.000 1.425 272 L HN 0.475 nan 8.230 nan 0.000 0.414 273 R N -0.928 119.634 120.500 0.104 0.000 2.947 273 R HA 0.377 4.727 4.340 0.017 0.000 0.253 273 R C -1.591 174.910 176.300 0.335 0.000 1.208 273 R CA -0.789 55.461 56.100 0.249 0.000 1.012 273 R CB 1.794 32.215 30.300 0.201 0.000 1.267 273 R HN 0.830 nan 8.270 nan 0.000 0.473 274 W N 2.410 123.830 121.300 0.200 0.000 2.303 274 W HA 0.091 4.762 4.660 0.017 0.000 0.318 274 W C -1.013 175.579 176.519 0.122 0.000 1.362 274 W CA 0.048 57.496 57.345 0.172 0.000 1.234 274 W CB 0.856 30.427 29.460 0.184 0.000 1.248 274 W HN 0.331 nan 8.180 nan 0.000 0.546 275 E N 8.098 127.955 120.200 -0.572 0.000 2.103 275 E HA 0.233 4.594 4.350 0.017 0.000 0.254 275 E C -1.606 174.196 176.600 -1.330 0.000 0.940 275 E CA -1.766 54.193 56.400 -0.736 0.000 0.771 275 E CB 0.630 30.139 29.700 -0.318 0.000 1.153 275 E HN 0.382 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.581 63.100 -0.865 0.000 0.800 276 P CB 0.000 31.433 31.700 -0.444 0.000 0.726