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 1zio_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVLMGLPG AGKGTQAEKI VAAYGIPHIS TGDMFRAAMK EGTPLGLQAK DATA SEQUENCE QYMDRGDLVP DEVTIGIVRE RLSKDDCQNG FLLDGFPRTV AQAEALETML DATA SEQUENCE ADIGRKLDYV IHIDVRQDVL MERLTGRRIC RNCGATYHLI FHPPAKPGVC DATA SEQUENCE DKCGGELYQR ADDNEATVAN RLEVNMKQMK PLVDFYEQKG YLRNINGEQD DATA SEQUENCE MEKVFADIRE LLGGLAR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.000 176.300 -0.500 0.000 1.140 1 M CA 0.000 55.095 55.300 -0.341 0.000 0.988 1 M CB 0.000 32.405 32.600 -0.325 0.000 1.302 2 N N 6.567 124.929 118.700 -0.564 0.000 2.476 2 N HA 0.659 5.405 4.740 0.011 0.000 0.257 2 N C -1.515 173.702 175.510 -0.488 0.000 0.970 2 N CA -0.213 52.336 53.050 -0.836 0.000 0.938 2 N CB 1.615 39.690 38.487 -0.686 0.000 1.144 2 N HN 0.630 nan 8.380 nan 0.000 0.500 3 L N 0.791 121.790 121.223 -0.373 0.000 2.341 3 L HA 0.700 5.046 4.340 0.011 0.000 0.267 3 L C -0.322 176.559 176.870 0.019 0.000 1.009 3 L CA -1.215 53.543 54.840 -0.137 0.000 0.819 3 L CB 2.212 44.208 42.059 -0.105 0.000 1.323 3 L HN -0.009 nan 8.230 nan 0.000 0.425 4 V N 2.821 122.752 119.914 0.028 0.000 2.531 4 V HA 0.412 4.539 4.120 0.011 0.000 0.301 4 V C -0.310 175.821 176.094 0.062 0.000 1.034 4 V CA -0.396 61.949 62.300 0.076 0.000 0.865 4 V CB 2.253 34.093 31.823 0.030 0.000 0.995 4 V HN 0.483 nan 8.190 nan 0.000 0.424 5 L N 5.625 126.904 121.223 0.095 0.000 2.265 5 L HA 0.615 4.962 4.340 0.011 0.000 0.289 5 L C -0.275 176.658 176.870 0.105 0.000 1.033 5 L CA -0.056 54.837 54.840 0.087 0.000 0.814 5 L CB 1.342 43.452 42.059 0.085 0.000 1.203 5 L HN 0.623 nan 8.230 nan 0.000 0.423 6 M N 3.386 123.054 119.600 0.113 0.000 2.321 6 M HA 0.748 5.235 4.480 0.011 0.000 0.315 6 M C -0.591 175.824 176.300 0.193 0.000 1.052 6 M CA -0.263 55.122 55.300 0.142 0.000 0.936 6 M CB 2.034 34.718 32.600 0.139 0.000 1.639 6 M HN 0.603 nan 8.290 nan 0.000 0.433 7 G N 3.965 112.862 108.800 0.161 0.000 2.579 7 G HA2 0.441 4.408 3.960 0.011 0.000 0.292 7 G HA3 0.441 4.408 3.960 0.011 0.000 0.292 7 G C -1.846 173.124 174.900 0.116 0.000 1.484 7 G CA -0.963 44.229 45.100 0.153 0.000 0.813 7 G HN 0.784 nan 8.290 nan 0.000 0.515 8 L N 0.838 122.125 121.223 0.106 0.000 2.464 8 L HA 0.286 4.632 4.340 0.011 0.000 0.264 8 L C -1.799 175.113 176.870 0.071 0.000 1.199 8 L CA -1.484 53.406 54.840 0.083 0.000 0.818 8 L CB 0.806 42.911 42.059 0.077 0.000 1.102 8 L HN 0.227 nan 8.230 nan 0.000 0.473 9 P HA -0.047 nan 4.420 nan 0.000 0.260 9 P C 0.605 177.945 177.300 0.066 0.000 1.172 9 P CA 1.171 64.313 63.100 0.070 0.000 0.760 9 P CB 0.403 32.144 31.700 0.068 0.000 0.773 10 G N 3.116 111.956 108.800 0.067 0.000 2.176 10 G HA2 -0.323 3.644 3.960 0.011 0.000 0.253 10 G HA3 -0.323 3.644 3.960 0.011 0.000 0.253 10 G C 1.117 176.039 174.900 0.036 0.000 0.979 10 G CA 0.302 45.441 45.100 0.066 0.000 0.641 10 G HN 0.674 nan 8.290 nan 0.000 0.530 11 A N -0.184 122.653 122.820 0.028 0.000 2.067 11 A HA 0.478 4.805 4.320 0.011 0.000 0.219 11 A C 2.578 180.151 177.584 -0.019 0.000 1.158 11 A CA 2.319 54.354 52.037 -0.002 0.000 0.661 11 A CB -0.407 18.596 19.000 0.006 0.000 0.801 11 A HN 2.530 nan 8.150 nan 0.000 0.452 12 G N -1.276 107.525 108.800 0.001 0.000 2.145 12 G HA2 -0.173 3.794 3.960 0.011 0.000 0.145 12 G HA3 -0.173 3.794 3.960 0.011 0.000 0.145 12 G C 0.696 175.598 174.900 0.003 0.000 1.017 12 G CA 0.444 45.538 45.100 -0.011 0.000 0.682 12 G HN 0.443 nan 8.290 nan 0.000 0.504 13 K N 0.089 120.507 120.400 0.030 0.000 2.032 13 K HA -0.035 4.292 4.320 0.011 0.000 0.209 13 K C 2.750 179.370 176.600 0.033 0.000 1.048 13 K CA 1.539 57.854 56.287 0.046 0.000 0.927 13 K CB -0.298 32.253 32.500 0.086 0.000 0.712 13 K HN 0.386 nan 8.250 nan 0.000 0.441 14 G N 0.766 109.600 108.800 0.057 0.000 2.418 14 G HA2 -0.238 3.728 3.960 0.011 0.000 0.217 14 G HA3 -0.238 3.728 3.960 0.011 0.000 0.217 14 G C 1.508 176.390 174.900 -0.030 0.000 1.158 14 G CA 1.303 46.438 45.100 0.058 0.000 0.771 14 G HN 0.213 nan 8.290 nan 0.000 0.545 15 T N 0.929 115.465 114.554 -0.030 0.000 2.665 15 T HA -0.147 4.210 4.350 0.011 0.000 0.268 15 T C 2.508 177.141 174.700 -0.113 0.000 1.035 15 T CA 1.565 63.625 62.100 -0.067 0.000 1.151 15 T CB -0.162 68.673 68.868 -0.055 0.000 0.862 15 T HN 0.160 nan 8.240 nan 0.000 0.438 16 Q N 0.548 120.297 119.800 -0.084 0.000 2.083 16 Q HA 0.170 4.517 4.340 0.011 0.000 0.198 16 Q C 2.743 178.673 176.000 -0.117 0.000 0.969 16 Q CA 1.336 57.094 55.803 -0.075 0.000 0.838 16 Q CB -0.846 27.897 28.738 0.009 0.000 0.900 16 Q HN 0.569 nan 8.270 nan 0.000 0.436 17 A N 1.437 124.155 122.820 -0.170 0.000 1.908 17 A HA -0.202 4.125 4.320 0.011 0.000 0.218 17 A C 2.002 179.375 177.584 -0.352 0.000 1.181 17 A CA 1.498 53.332 52.037 -0.338 0.000 0.627 17 A CB -0.292 18.280 19.000 -0.713 0.000 0.818 17 A HN 0.177 nan 8.150 nan 0.000 0.445 18 E N 0.207 120.238 120.200 -0.283 0.000 2.110 18 E HA -0.148 4.208 4.350 0.011 0.000 0.193 18 E C 1.953 178.437 176.600 -0.193 0.000 0.988 18 E CA 1.307 57.595 56.400 -0.187 0.000 0.804 18 E CB -0.275 29.352 29.700 -0.122 0.000 0.745 18 E HN 0.702 nan 8.360 nan 0.000 0.458 19 K N 0.087 120.309 120.400 -0.297 0.000 2.103 19 K HA 0.010 4.337 4.320 0.011 0.000 0.204 19 K C 2.316 178.742 176.600 -0.291 0.000 1.052 19 K CA 0.715 56.687 56.287 -0.525 0.000 0.945 19 K CB -0.062 31.755 32.500 -1.140 0.000 0.722 19 K HN 0.086 nan 8.250 nan 0.000 0.443 20 I N 1.079 121.621 120.570 -0.047 0.000 2.202 20 I HA -0.246 3.931 4.170 0.011 0.000 0.242 20 I C 2.336 178.588 176.117 0.225 0.000 1.091 20 I CA 1.069 62.513 61.300 0.241 0.000 1.368 20 I CB -0.349 37.751 38.000 0.167 0.000 1.058 20 I HN 0.006 nan 8.210 nan 0.000 0.410 21 V N -1.002 118.956 119.914 0.074 0.000 2.759 21 V HA -0.062 4.065 4.120 0.011 0.000 0.256 21 V C 2.401 178.544 176.094 0.082 0.000 1.080 21 V CA 1.466 63.821 62.300 0.091 0.000 1.101 21 V CB -1.113 30.741 31.823 0.052 0.000 0.698 21 V HN 0.313 nan 8.190 nan 0.000 0.477 22 A N 0.337 123.176 122.820 0.031 0.000 2.014 22 A HA 0.365 4.692 4.320 0.011 0.000 0.218 22 A C 2.359 179.952 177.584 0.015 0.000 1.163 22 A CA 1.620 53.660 52.037 0.005 0.000 0.652 22 A CB -0.600 18.373 19.000 -0.046 0.000 0.808 22 A HN 0.895 nan 8.150 nan 0.000 0.449 23 A N -2.063 120.790 122.820 0.054 0.000 1.984 23 A HA 0.235 4.562 4.320 0.011 0.000 0.214 23 A C 1.772 179.233 177.584 -0.204 0.000 1.173 23 A CA 1.028 53.035 52.037 -0.050 0.000 0.673 23 A CB -0.314 18.698 19.000 0.021 0.000 0.830 23 A HN 0.534 nan 8.150 nan 0.000 0.453 24 Y N -1.463 118.862 120.300 0.043 0.000 2.444 24 Y HA 0.374 4.932 4.550 0.014 0.000 0.252 24 Y C 1.708 177.619 175.900 0.018 0.000 1.091 24 Y CA 0.099 58.214 58.100 0.025 0.000 1.276 24 Y CB 0.399 38.871 38.460 0.020 0.000 1.170 24 Y HN 0.385 nan 8.280 nan 0.000 0.517 25 G N 2.042 110.938 108.800 0.160 0.000 2.221 25 G HA2 -0.291 3.676 3.960 0.011 0.000 0.265 25 G HA3 -0.291 3.676 3.960 0.011 0.000 0.265 25 G C 0.086 175.046 174.900 0.100 0.000 1.041 25 G CA 0.503 45.664 45.100 0.101 0.000 0.807 25 G HN 0.484 nan 8.290 nan 0.000 0.502 26 I N -2.456 118.183 120.570 0.114 0.000 2.707 26 I HA 0.798 4.975 4.170 0.011 0.000 0.309 26 I C -1.843 174.341 176.117 0.111 0.000 1.001 26 I CA -3.226 58.131 61.300 0.094 0.000 1.129 26 I CB 1.759 39.793 38.000 0.057 0.000 1.308 26 I HN -0.070 nan 8.210 nan 0.000 0.466 27 P HA 0.033 nan 4.420 nan 0.000 0.271 27 P C -1.218 176.200 177.300 0.197 0.000 1.216 27 P CA 0.329 63.511 63.100 0.136 0.000 0.776 27 P CB 0.425 32.187 31.700 0.103 0.000 0.881 28 H N 3.561 122.664 119.070 0.056 0.000 2.640 28 H HA 0.401 4.964 4.556 0.012 0.000 0.297 28 H C -0.564 174.781 175.328 0.028 0.000 1.073 28 H CA -0.783 55.296 56.048 0.051 0.000 1.305 28 H CB 0.158 29.941 29.762 0.035 0.000 1.404 28 H HN 0.284 nan 8.280 nan 0.000 0.459 29 I N 4.761 125.360 120.570 0.048 0.000 2.328 29 I HA 0.064 4.241 4.170 0.011 0.000 0.287 29 I C -0.007 176.021 176.117 -0.147 0.000 1.012 29 I CA -0.260 60.973 61.300 -0.111 0.000 1.195 29 I CB 1.449 39.396 38.000 -0.088 0.000 1.350 29 I HN 0.402 nan 8.210 nan 0.000 0.464 30 S N 3.655 119.183 115.700 -0.286 0.000 2.530 30 S HA 0.269 4.746 4.470 0.011 0.000 0.322 30 S C 1.148 175.639 174.600 -0.182 0.000 1.085 30 S CA -0.558 57.525 58.200 -0.194 0.000 1.096 30 S CB 1.012 64.046 63.200 -0.276 0.000 0.988 30 S HN 0.758 nan 8.310 nan 0.000 0.466 31 T N 3.139 117.615 114.554 -0.130 0.000 2.746 31 T HA -0.020 4.337 4.350 0.011 0.000 0.267 31 T C 2.058 176.608 174.700 -0.249 0.000 1.039 31 T CA 1.335 63.264 62.100 -0.284 0.000 1.142 31 T CB -1.055 67.744 68.868 -0.115 0.000 0.866 31 T HN 0.712 nan 8.240 nan 0.000 0.444 32 G N 1.757 110.575 108.800 0.030 0.000 2.440 32 G HA2 -0.208 3.759 3.960 0.011 0.000 0.218 32 G HA3 -0.208 3.759 3.960 0.011 0.000 0.218 32 G C 1.259 176.210 174.900 0.085 0.000 1.154 32 G CA 1.052 46.249 45.100 0.162 0.000 0.767 32 G HN 0.457 nan 8.290 nan 0.000 0.552 33 D N 0.240 120.632 120.400 -0.014 0.000 2.144 33 D HA -0.029 4.617 4.640 0.011 0.000 0.200 33 D C 2.634 178.898 176.300 -0.061 0.000 0.978 33 D CA 0.693 54.674 54.000 -0.031 0.000 0.833 33 D CB -0.216 40.533 40.800 -0.085 0.000 0.961 33 D HN 0.304 nan 8.370 nan 0.000 0.470 34 M N -0.631 118.870 119.600 -0.165 0.000 2.132 34 M HA -0.094 4.393 4.480 0.011 0.000 0.263 34 M C 1.665 177.894 176.300 -0.120 0.000 1.065 34 M CA 0.951 56.128 55.300 -0.204 0.000 1.122 34 M CB -0.213 32.175 32.600 -0.354 0.000 1.365 34 M HN -0.033 nan 8.290 nan 0.000 0.411 35 F N 0.530 120.476 119.950 -0.006 0.000 2.134 35 F HA -0.136 4.398 4.527 0.011 0.000 0.299 35 F C 2.530 178.341 175.800 0.019 0.000 1.097 35 F CA 1.334 59.340 58.000 0.010 0.000 1.264 35 F CB -0.805 38.210 39.000 0.025 0.000 1.001 35 F HN 0.056 nan 8.300 nan 0.000 0.479 36 R N -0.226 120.394 120.500 0.200 0.000 2.092 36 R HA -0.091 4.255 4.340 0.011 0.000 0.231 36 R C 2.382 178.734 176.300 0.087 0.000 1.119 36 R CA 1.072 57.250 56.100 0.130 0.000 0.970 36 R CB -0.641 29.724 30.300 0.108 0.000 0.864 36 R HN 0.270 nan 8.270 nan 0.000 0.440 37 A N 1.060 123.915 122.820 0.058 0.000 1.898 37 A HA -0.092 4.234 4.320 0.011 0.000 0.216 37 A C 2.328 179.937 177.584 0.041 0.000 1.181 37 A CA 1.609 53.665 52.037 0.032 0.000 0.620 37 A CB -0.539 18.460 19.000 -0.002 0.000 0.819 37 A HN 0.386 nan 8.150 nan 0.000 0.442 38 A N -0.740 122.117 122.820 0.062 0.000 1.972 38 A HA -0.087 4.239 4.320 0.011 0.000 0.219 38 A C 2.242 179.869 177.584 0.072 0.000 1.169 38 A CA 1.706 53.786 52.037 0.071 0.000 0.635 38 A CB -0.505 18.564 19.000 0.115 0.000 0.810 38 A HN 0.533 nan 8.150 nan 0.000 0.446 39 M N -1.300 118.351 119.600 0.085 0.000 2.132 39 M HA -0.141 4.346 4.480 0.011 0.000 0.263 39 M C 2.131 178.458 176.300 0.046 0.000 1.065 39 M CA 1.589 56.929 55.300 0.067 0.000 1.122 39 M CB -0.213 32.432 32.600 0.075 0.000 1.365 39 M HN 0.154 nan 8.290 nan 0.000 0.411 40 K N 0.640 121.067 120.400 0.044 0.000 2.057 40 K HA -0.116 4.210 4.320 0.011 0.000 0.207 40 K C 1.656 178.270 176.600 0.023 0.000 1.049 40 K CA 1.362 57.667 56.287 0.030 0.000 0.931 40 K CB -0.307 32.211 32.500 0.030 0.000 0.714 40 K HN 0.397 nan 8.250 nan 0.000 0.440 41 E N -1.150 119.065 120.200 0.025 0.000 2.204 41 E HA -0.013 4.344 4.350 0.011 0.000 0.194 41 E C 0.751 177.362 176.600 0.019 0.000 0.989 41 E CA 0.748 57.159 56.400 0.019 0.000 0.824 41 E CB 0.042 29.752 29.700 0.018 0.000 0.756 41 E HN 0.436 nan 8.360 nan 0.000 0.477 42 G N 2.147 110.962 108.800 0.025 0.000 2.142 42 G HA2 -0.284 3.683 3.960 0.011 0.000 0.225 42 G HA3 -0.284 3.683 3.960 0.011 0.000 0.225 42 G C 0.405 175.320 174.900 0.024 0.000 1.015 42 G CA 0.374 45.487 45.100 0.022 0.000 0.716 42 G HN 0.374 nan 8.290 nan 0.000 0.508 43 T N -2.329 112.243 114.554 0.030 0.000 2.828 43 T HA 0.568 4.925 4.350 0.011 0.000 0.290 43 T C -0.526 174.195 174.700 0.036 0.000 1.019 43 T CA -0.660 61.458 62.100 0.030 0.000 1.031 43 T CB 1.839 70.727 68.868 0.033 0.000 1.001 43 T HN -0.076 nan 8.240 nan 0.000 0.531 44 P HA -0.091 nan 4.420 nan 0.000 0.216 44 P C 1.711 179.039 177.300 0.047 0.000 1.153 44 P CA 0.543 63.663 63.100 0.034 0.000 0.858 44 P CB -0.074 31.643 31.700 0.028 0.000 0.789 45 L N -0.546 120.713 121.223 0.060 0.000 2.046 45 L HA -0.025 4.321 4.340 0.011 0.000 0.208 45 L C 2.237 179.168 176.870 0.102 0.000 1.077 45 L CA 2.411 57.305 54.840 0.090 0.000 0.747 45 L CB -1.591 40.542 42.059 0.122 0.000 0.896 45 L HN -0.059 nan 8.230 nan 0.000 0.432 46 G N -0.280 108.577 108.800 0.096 0.000 2.440 46 G HA2 -0.229 3.738 3.960 0.011 0.000 0.218 46 G HA3 -0.229 3.738 3.960 0.011 0.000 0.218 46 G C 1.439 176.377 174.900 0.062 0.000 1.154 46 G CA 1.016 46.173 45.100 0.094 0.000 0.767 46 G HN 0.351 nan 8.290 nan 0.000 0.552 47 L N 0.482 121.733 121.223 0.048 0.000 2.046 47 L HA -0.034 4.312 4.340 0.011 0.000 0.208 47 L C 2.992 179.883 176.870 0.035 0.000 1.077 47 L CA 1.421 56.281 54.840 0.033 0.000 0.747 47 L CB -1.230 40.844 42.059 0.026 0.000 0.896 47 L HN 0.338 nan 8.230 nan 0.000 0.432 48 Q N -1.129 118.700 119.800 0.050 0.000 2.083 48 Q HA -0.085 4.262 4.340 0.011 0.000 0.198 48 Q C 2.332 178.401 176.000 0.116 0.000 0.969 48 Q CA 1.455 57.307 55.803 0.082 0.000 0.838 48 Q CB -0.289 28.500 28.738 0.086 0.000 0.900 48 Q HN 0.518 nan 8.270 nan 0.000 0.436 49 A N 1.714 124.545 122.820 0.018 0.000 1.972 49 A HA -0.226 4.101 4.320 0.011 0.000 0.219 49 A C 2.017 179.597 177.584 -0.007 0.000 1.169 49 A CA 1.554 53.526 52.037 -0.109 0.000 0.635 49 A CB -0.482 18.294 19.000 -0.374 0.000 0.810 49 A HN 0.270 nan 8.150 nan 0.000 0.446 50 K N -0.562 119.848 120.400 0.017 0.000 2.059 50 K HA -0.272 4.054 4.320 0.011 0.000 0.212 50 K C 2.042 178.638 176.600 -0.006 0.000 1.050 50 K CA 1.886 58.183 56.287 0.017 0.000 0.927 50 K CB -0.207 32.303 32.500 0.018 0.000 0.714 50 K HN 0.457 nan 8.250 nan 0.000 0.447 51 Q N -0.465 119.309 119.800 -0.042 0.000 2.084 51 Q HA -0.176 4.170 4.340 0.011 0.000 0.202 51 Q C 2.128 178.003 176.000 -0.208 0.000 0.978 51 Q CA 1.637 57.352 55.803 -0.148 0.000 0.844 51 Q CB -0.446 28.148 28.738 -0.239 0.000 0.898 51 Q HN 0.518 nan 8.270 nan 0.000 0.426 52 Y N 0.289 120.543 120.300 -0.077 0.000 2.184 52 Y HA -0.078 4.479 4.550 0.011 0.000 0.290 52 Y C 2.515 178.377 175.900 -0.064 0.000 1.129 52 Y CA 1.012 59.064 58.100 -0.080 0.000 1.144 52 Y CB -0.342 38.040 38.460 -0.129 0.000 0.995 52 Y HN 0.018 nan 8.280 nan 0.000 0.513 53 M N -0.298 119.350 119.600 0.080 0.000 2.108 53 M HA -0.245 4.241 4.480 0.011 0.000 0.261 53 M C 1.362 177.686 176.300 0.040 0.000 1.066 53 M CA 1.714 57.045 55.300 0.051 0.000 1.107 53 M CB -0.387 32.239 32.600 0.044 0.000 1.356 53 M HN 0.158 nan 8.290 nan 0.000 0.406 54 D N 0.037 120.448 120.400 0.019 0.000 2.218 54 D HA -0.092 4.555 4.640 0.011 0.000 0.204 54 D C 1.769 178.072 176.300 0.004 0.000 0.976 54 D CA 1.094 55.100 54.000 0.011 0.000 0.853 54 D CB -0.105 40.692 40.800 -0.005 0.000 0.939 54 D HN 0.336 nan 8.370 nan 0.000 0.481 55 R N -1.015 119.481 120.500 -0.007 0.000 2.312 55 R HA 0.250 4.597 4.340 0.011 0.000 0.205 55 R C 1.248 177.558 176.300 0.017 0.000 0.904 55 R CA 0.547 56.642 56.100 -0.009 0.000 1.052 55 R CB 0.644 30.918 30.300 -0.043 0.000 1.014 55 R HN 0.103 nan 8.270 nan 0.000 0.503 56 G N 1.381 110.202 108.800 0.035 0.000 2.143 56 G HA2 -0.222 3.745 3.960 0.011 0.000 0.249 56 G HA3 -0.222 3.745 3.960 0.011 0.000 0.249 56 G C -0.430 174.505 174.900 0.059 0.000 0.981 56 G CA 0.114 45.243 45.100 0.047 0.000 0.665 56 G HN 0.252 nan 8.290 nan 0.000 0.528 57 D N -0.280 120.169 120.400 0.081 0.000 2.340 57 D HA 0.580 5.226 4.640 0.011 0.000 0.251 57 D C 1.123 177.494 176.300 0.119 0.000 1.080 57 D CA -0.431 53.639 54.000 0.117 0.000 0.971 57 D CB 0.984 41.895 40.800 0.185 0.000 1.137 57 D HN 0.200 nan 8.370 nan 0.000 0.475 58 L N 0.808 122.076 121.223 0.075 0.000 2.371 58 L HA 0.211 4.557 4.340 0.011 0.000 0.272 58 L C 0.142 176.906 176.870 -0.176 0.000 1.124 58 L CA -0.796 54.038 54.840 -0.009 0.000 0.816 58 L CB 1.023 43.074 42.059 -0.015 0.000 1.129 58 L HN -0.011 nan 8.230 nan 0.000 0.448 59 V N 3.924 123.652 119.914 -0.310 0.000 2.637 59 V HA 0.103 4.230 4.120 0.011 0.000 0.296 59 V C -1.830 173.983 176.094 -0.468 0.000 1.046 59 V CA -1.247 60.649 62.300 -0.674 0.000 1.066 59 V CB 0.713 32.103 31.823 -0.722 0.000 0.968 59 V HN 0.661 nan 8.190 nan 0.000 0.483 60 P HA -0.004 nan 4.420 nan 0.000 0.266 60 P C 0.481 177.711 177.300 -0.115 0.000 1.186 60 P CA 0.110 63.045 63.100 -0.275 0.000 0.767 60 P CB 0.435 31.986 31.700 -0.248 0.000 0.820 61 D N 2.043 122.411 120.400 -0.053 0.000 2.116 61 D HA -0.184 4.463 4.640 0.011 0.000 0.193 61 D C 1.554 177.881 176.300 0.045 0.000 0.998 61 D CA 1.413 55.421 54.000 0.013 0.000 0.836 61 D CB -0.101 40.697 40.800 -0.003 0.000 0.951 61 D HN 0.469 nan 8.370 nan 0.000 0.449 62 E N 0.599 120.809 120.200 0.017 0.000 2.085 62 E HA -0.114 4.243 4.350 0.011 0.000 0.194 62 E C 2.513 179.135 176.600 0.036 0.000 0.994 62 E CA 0.333 56.748 56.400 0.026 0.000 0.801 62 E CB -0.473 29.233 29.700 0.011 0.000 0.743 62 E HN 0.181 nan 8.360 nan 0.000 0.453 63 V N 1.366 121.297 119.914 0.029 0.000 2.295 63 V HA -0.235 3.892 4.120 0.011 0.000 0.246 63 V C 2.377 178.544 176.094 0.121 0.000 1.049 63 V CA 2.201 64.535 62.300 0.056 0.000 1.024 63 V CB -0.843 30.993 31.823 0.020 0.000 0.648 63 V HN 0.295 nan 8.190 nan 0.000 0.447 64 T N 0.143 114.801 114.554 0.174 0.000 2.737 64 T HA -0.090 4.266 4.350 0.011 0.000 0.265 64 T C 1.861 176.622 174.700 0.101 0.000 1.038 64 T CA 1.640 63.892 62.100 0.254 0.000 1.144 64 T CB -0.280 68.809 68.868 0.369 0.000 0.866 64 T HN 0.313 nan 8.240 nan 0.000 0.434 65 I N 1.349 122.009 120.570 0.151 0.000 2.264 65 I HA -0.149 4.028 4.170 0.011 0.000 0.248 65 I C 2.840 178.928 176.117 -0.048 0.000 1.111 65 I CA 1.264 62.621 61.300 0.095 0.000 1.382 65 I CB -0.682 37.407 38.000 0.147 0.000 1.060 65 I HN 0.333 nan 8.210 nan 0.000 0.418 66 G N 1.856 110.645 108.800 -0.018 0.000 2.421 66 G HA2 -0.247 3.720 3.960 0.011 0.000 0.216 66 G HA3 -0.247 3.720 3.960 0.011 0.000 0.216 66 G C 1.637 176.482 174.900 -0.091 0.000 1.171 66 G CA 1.062 46.138 45.100 -0.041 0.000 0.775 66 G HN 0.593 nan 8.290 nan 0.000 0.543 67 I N -1.120 119.385 120.570 -0.109 0.000 2.493 67 I HA -0.028 4.148 4.170 0.011 0.000 0.254 67 I C 2.312 178.275 176.117 -0.258 0.000 1.160 67 I CA 0.668 61.868 61.300 -0.166 0.000 1.445 67 I CB -0.389 37.495 38.000 -0.194 0.000 1.086 67 I HN 0.010 nan 8.210 nan 0.000 0.433 68 V N 1.383 121.083 119.914 -0.358 0.000 2.379 68 V HA -0.171 3.955 4.120 0.011 0.000 0.245 68 V C 2.869 178.755 176.094 -0.346 0.000 1.044 68 V CA 1.990 63.994 62.300 -0.494 0.000 1.036 68 V CB -0.881 30.356 31.823 -0.977 0.000 0.664 68 V HN 0.458 nan 8.190 nan 0.000 0.453 69 R N 0.152 120.505 120.500 -0.246 0.000 2.091 69 R HA -0.214 4.133 4.340 0.011 0.000 0.238 69 R C 2.292 178.506 176.300 -0.144 0.000 1.136 69 R CA 2.077 58.081 56.100 -0.159 0.000 0.959 69 R CB -0.158 30.085 30.300 -0.094 0.000 0.856 69 R HN 0.634 nan 8.270 nan 0.000 0.437 70 E N -0.474 119.643 120.200 -0.138 0.000 2.051 70 E HA -0.236 4.121 4.350 0.011 0.000 0.192 70 E C 2.109 178.630 176.600 -0.132 0.000 0.991 70 E CA 1.163 57.495 56.400 -0.114 0.000 0.799 70 E CB -0.107 29.533 29.700 -0.100 0.000 0.748 70 E HN 0.116 nan 8.360 nan 0.000 0.449 71 R N 1.197 121.592 120.500 -0.174 0.000 2.081 71 R HA -0.068 4.279 4.340 0.011 0.000 0.235 71 R C 2.046 178.227 176.300 -0.199 0.000 1.131 71 R CA 1.125 57.116 56.100 -0.183 0.000 0.960 71 R CB -0.443 29.723 30.300 -0.223 0.000 0.856 71 R HN 0.160 nan 8.270 nan 0.000 0.436 72 L N 0.597 121.670 121.223 -0.251 0.000 2.376 72 L HA -0.055 4.292 4.340 0.011 0.000 0.219 72 L C 1.916 178.678 176.870 -0.180 0.000 1.133 72 L CA 1.280 55.942 54.840 -0.295 0.000 0.816 72 L CB -0.335 41.503 42.059 -0.368 0.000 0.933 72 L HN 0.358 nan 8.230 nan 0.000 0.449 73 S N -1.634 113.990 115.700 -0.127 0.000 2.496 73 S HA -0.002 4.475 4.470 0.011 0.000 0.224 73 S C 0.927 175.493 174.600 -0.056 0.000 0.996 73 S CA -0.092 58.062 58.200 -0.077 0.000 0.927 73 S CB -0.123 63.039 63.200 -0.064 0.000 0.774 73 S HN 0.255 nan 8.310 nan 0.000 0.524 74 K N 1.728 122.090 120.400 -0.064 0.000 2.336 74 K HA 0.093 4.419 4.320 0.011 0.000 0.262 74 K C 0.150 176.738 176.600 -0.021 0.000 0.992 74 K CA 0.047 56.310 56.287 -0.041 0.000 0.927 74 K CB 0.255 32.727 32.500 -0.046 0.000 0.956 74 K HN 0.116 nan 8.250 nan 0.000 0.495 75 D N 1.778 122.172 120.400 -0.009 0.000 2.178 75 D HA -0.163 4.484 4.640 0.011 0.000 0.201 75 D C 1.231 177.541 176.300 0.017 0.000 0.980 75 D CA 1.310 55.313 54.000 0.005 0.000 0.842 75 D CB -0.154 40.648 40.800 0.004 0.000 0.948 75 D HN 0.617 nan 8.370 nan 0.000 0.472 76 D N 0.040 120.448 120.400 0.014 0.000 2.384 76 D HA -0.127 4.520 4.640 0.011 0.000 0.222 76 D C 1.228 177.563 176.300 0.058 0.000 0.976 76 D CA 0.285 54.303 54.000 0.029 0.000 0.915 76 D CB -0.802 40.010 40.800 0.021 0.000 0.896 76 D HN 0.175 nan 8.370 nan 0.000 0.523 77 C N 0.244 119.583 119.300 0.065 0.000 2.791 77 C HA 0.211 4.678 4.460 0.011 0.000 0.270 77 C C 2.155 177.246 174.990 0.168 0.000 1.257 77 C CA -0.542 58.566 59.018 0.150 0.000 1.699 77 C CB -0.422 27.373 27.740 0.091 0.000 1.904 77 C HN 0.272 nan 8.230 nan 0.000 0.603 78 Q N 1.555 121.409 119.800 0.090 0.000 2.124 78 Q HA -0.078 4.268 4.340 0.011 0.000 0.202 78 Q C 1.306 177.337 176.000 0.050 0.000 0.977 78 Q CA 1.222 57.065 55.803 0.066 0.000 0.850 78 Q CB -0.320 28.441 28.738 0.039 0.000 0.901 78 Q HN 0.651 nan 8.270 nan 0.000 0.429 79 N N 0.020 118.748 118.700 0.046 0.000 2.398 79 N HA 0.126 4.873 4.740 0.011 0.000 0.188 79 N C 0.540 176.037 175.510 -0.021 0.000 1.122 79 N CA 0.904 53.964 53.050 0.016 0.000 0.866 79 N CB 1.003 39.506 38.487 0.026 0.000 0.970 79 N HN 0.269 nan 8.380 nan 0.000 0.462 80 G N 0.409 109.204 108.800 -0.009 0.000 2.408 80 G HA2 0.167 4.133 3.960 0.011 0.000 0.682 80 G HA3 0.167 4.133 3.960 0.011 0.000 0.682 80 G C -1.422 173.437 174.900 -0.069 0.000 1.303 80 G CA -0.675 44.311 45.100 -0.191 0.000 0.966 80 G HN 0.174 nan 8.290 nan 0.000 0.560 81 F N -2.522 117.408 119.950 -0.033 0.000 2.807 81 F HA 0.804 5.338 4.527 0.011 0.000 0.316 81 F C -1.576 174.218 175.800 -0.009 0.000 1.162 81 F CA -1.597 56.397 58.000 -0.010 0.000 0.910 81 F CB 1.440 40.435 39.000 -0.007 0.000 1.314 81 F HN 0.889 nan 8.300 nan 0.000 0.454 82 L N 3.530 124.925 121.223 0.287 0.000 2.343 82 L HA 0.588 4.935 4.340 0.011 0.000 0.278 82 L C -1.562 175.502 176.870 0.323 0.000 0.996 82 L CA -0.616 54.354 54.840 0.217 0.000 0.831 82 L CB 1.370 43.505 42.059 0.126 0.000 1.232 82 L HN 0.788 nan 8.230 nan 0.000 0.413 83 L N 4.750 126.167 121.223 0.322 0.000 2.276 83 L HA 0.333 4.679 4.340 0.011 0.000 0.286 83 L C -0.451 176.557 176.870 0.231 0.000 1.061 83 L CA -0.281 54.716 54.840 0.262 0.000 0.807 83 L CB 1.534 43.768 42.059 0.293 0.000 1.177 83 L HN 0.554 nan 8.230 nan 0.000 0.429 84 D N 2.807 123.341 120.400 0.223 0.000 2.453 84 D HA 0.466 5.113 4.640 0.011 0.000 0.238 84 D C 0.724 177.132 176.300 0.179 0.000 1.088 84 D CA 0.220 54.353 54.000 0.220 0.000 0.854 84 D CB 1.488 42.507 40.800 0.365 0.000 1.076 84 D HN 0.677 nan 8.370 nan 0.000 0.533 85 G N 3.012 111.915 108.800 0.172 0.000 2.175 85 G HA2 -0.216 3.751 3.960 0.011 0.000 0.244 85 G HA3 -0.216 3.751 3.960 0.011 0.000 0.244 85 G C -0.088 174.935 174.900 0.206 0.000 0.982 85 G CA 0.140 45.338 45.100 0.164 0.000 0.641 85 G HN 0.519 nan 8.290 nan 0.000 0.527 86 F N 2.823 122.812 119.950 0.064 0.000 2.561 86 F HA 0.692 5.225 4.527 0.011 0.000 0.313 86 F C -2.406 173.445 175.800 0.084 0.000 1.126 86 F CA -2.286 55.748 58.000 0.056 0.000 0.918 86 F CB 2.534 41.544 39.000 0.016 0.000 1.199 86 F HN -0.038 nan 8.300 nan 0.000 0.444 87 P HA 0.337 nan 4.420 nan 0.000 0.279 87 P C -1.021 176.079 177.300 -0.333 0.000 1.252 87 P CA -0.437 62.133 63.100 -0.883 0.000 0.811 87 P CB 1.499 32.761 31.700 -0.730 0.000 1.035 88 R N -0.966 119.347 120.500 -0.310 0.000 2.566 88 R HA 0.306 4.652 4.340 0.011 0.000 0.388 88 R C -0.212 176.005 176.300 -0.139 0.000 0.989 88 R CA -0.397 55.623 56.100 -0.132 0.000 1.164 88 R CB -0.131 30.150 30.300 -0.032 0.000 1.459 88 R HN 0.495 nan 8.270 nan 0.000 0.553 89 T N -3.678 110.747 114.554 -0.216 0.000 2.883 89 T HA 0.271 4.627 4.350 0.011 0.000 0.301 89 T C 0.886 175.409 174.700 -0.295 0.000 1.158 89 T CA -0.751 61.231 62.100 -0.197 0.000 1.007 89 T CB 2.055 70.837 68.868 -0.144 0.000 1.186 89 T HN -0.187 nan 8.240 nan 0.000 0.499 90 V N 1.506 121.240 119.914 -0.300 0.000 2.490 90 V HA -0.068 4.059 4.120 0.011 0.000 0.250 90 V C 3.006 178.861 176.094 -0.397 0.000 1.061 90 V CA 2.472 64.501 62.300 -0.453 0.000 1.064 90 V CB -1.332 30.293 31.823 -0.330 0.000 0.670 90 V HN 1.064 nan 8.190 nan 0.000 0.461 91 A N -1.073 121.604 122.820 -0.237 0.000 1.968 91 A HA -0.193 4.134 4.320 0.011 0.000 0.217 91 A C 2.160 179.654 177.584 -0.150 0.000 1.169 91 A CA 1.266 53.206 52.037 -0.161 0.000 0.638 91 A CB -0.335 18.608 19.000 -0.094 0.000 0.812 91 A HN 0.594 nan 8.150 nan 0.000 0.446 92 Q N -0.565 119.110 119.800 -0.209 0.000 2.167 92 Q HA -0.064 4.282 4.340 0.011 0.000 0.202 92 Q C 2.319 178.147 176.000 -0.286 0.000 0.970 92 Q CA 1.211 56.865 55.803 -0.248 0.000 0.855 92 Q CB -0.319 28.094 28.738 -0.541 0.000 0.911 92 Q HN 0.688 nan 8.270 nan 0.000 0.438 93 A N 1.170 123.771 122.820 -0.366 0.000 1.929 93 A HA -0.182 4.145 4.320 0.011 0.000 0.216 93 A C 1.781 179.290 177.584 -0.125 0.000 1.176 93 A CA 1.104 52.955 52.037 -0.310 0.000 0.628 93 A CB -0.199 18.335 19.000 -0.777 0.000 0.816 93 A HN 0.287 nan 8.150 nan 0.000 0.444 94 E N -0.090 120.013 120.200 -0.161 0.000 2.106 94 E HA -0.081 4.276 4.350 0.011 0.000 0.192 94 E C 2.308 178.958 176.600 0.082 0.000 0.984 94 E CA 0.854 57.276 56.400 0.037 0.000 0.806 94 E CB -0.268 29.439 29.700 0.011 0.000 0.750 94 E HN 0.601 nan 8.360 nan 0.000 0.458 95 A N 1.486 124.343 122.820 0.061 0.000 1.933 95 A HA -0.161 4.166 4.320 0.011 0.000 0.218 95 A C 2.183 179.865 177.584 0.163 0.000 1.175 95 A CA 0.951 53.053 52.037 0.109 0.000 0.628 95 A CB -0.477 18.601 19.000 0.130 0.000 0.814 95 A HN 0.202 nan 8.150 nan 0.000 0.444 96 L N -0.191 121.164 121.223 0.219 0.000 2.046 96 L HA -0.136 4.211 4.340 0.011 0.000 0.208 96 L C 2.230 179.239 176.870 0.231 0.000 1.077 96 L CA 2.189 57.198 54.840 0.282 0.000 0.747 96 L CB -0.613 41.671 42.059 0.374 0.000 0.896 96 L HN 0.337 nan 8.230 nan 0.000 0.432 97 E N -0.256 120.090 120.200 0.244 0.000 2.070 97 E HA -0.244 4.112 4.350 0.011 0.000 0.197 97 E C 2.183 178.882 176.600 0.164 0.000 1.004 97 E CA 2.179 58.722 56.400 0.238 0.000 0.805 97 E CB -0.799 29.050 29.700 0.248 0.000 0.744 97 E HN 0.755 nan 8.360 nan 0.000 0.451 98 T N -0.978 113.655 114.554 0.132 0.000 2.821 98 T HA -0.105 4.252 4.350 0.011 0.000 0.267 98 T C 2.052 176.799 174.700 0.079 0.000 1.046 98 T CA 1.408 63.565 62.100 0.093 0.000 1.139 98 T CB -0.252 68.661 68.868 0.076 0.000 0.871 98 T HN 0.063 nan 8.240 nan 0.000 0.454 99 M N 0.546 120.196 119.600 0.084 0.000 2.117 99 M HA 0.049 4.535 4.480 0.011 0.000 0.262 99 M C 2.116 178.446 176.300 0.049 0.000 1.065 99 M CA 1.586 56.917 55.300 0.053 0.000 1.114 99 M CB -0.308 32.323 32.600 0.051 0.000 1.361 99 M HN 0.282 nan 8.290 nan 0.000 0.408 100 L N -0.347 120.929 121.223 0.087 0.000 2.072 100 L HA -0.104 4.243 4.340 0.011 0.000 0.205 100 L C 2.739 179.658 176.870 0.082 0.000 1.079 100 L CA 1.007 55.907 54.840 0.099 0.000 0.752 100 L CB -0.988 41.163 42.059 0.154 0.000 0.906 100 L HN 0.361 nan 8.230 nan 0.000 0.436 101 A N -0.097 122.773 122.820 0.083 0.000 1.978 101 A HA -0.249 4.078 4.320 0.011 0.000 0.220 101 A C 1.867 179.480 177.584 0.048 0.000 1.170 101 A CA 2.025 54.102 52.037 0.067 0.000 0.636 101 A CB -0.524 18.518 19.000 0.069 0.000 0.810 101 A HN 0.359 nan 8.150 nan 0.000 0.448 102 D N -0.142 120.283 120.400 0.042 0.000 2.263 102 D HA -0.096 4.550 4.640 0.011 0.000 0.208 102 D C 1.523 177.837 176.300 0.023 0.000 0.971 102 D CA 1.480 55.497 54.000 0.028 0.000 0.867 102 D CB -0.204 40.608 40.800 0.020 0.000 0.929 102 D HN 0.776 nan 8.370 nan 0.000 0.492 103 I N -4.413 116.174 120.570 0.028 0.000 3.927 103 I HA 0.410 4.587 4.170 0.011 0.000 0.332 103 I C 0.828 176.967 176.117 0.037 0.000 1.485 103 I CA -0.110 61.206 61.300 0.027 0.000 1.131 103 I CB 0.239 38.251 38.000 0.021 0.000 1.092 103 I HN -0.094 nan 8.210 nan 0.000 0.410 104 G N 2.150 110.972 108.800 0.037 0.000 2.256 104 G HA2 -0.257 3.710 3.960 0.011 0.000 0.272 104 G HA3 -0.257 3.710 3.960 0.011 0.000 0.272 104 G C -0.087 174.836 174.900 0.038 0.000 1.076 104 G CA 0.023 45.143 45.100 0.034 0.000 0.882 104 G HN 0.614 nan 8.290 nan 0.000 0.497 105 R N -0.959 119.574 120.500 0.055 0.000 2.836 105 R HA 0.819 5.166 4.340 0.011 0.000 0.269 105 R C -0.348 175.985 176.300 0.055 0.000 1.010 105 R CA -0.958 55.175 56.100 0.056 0.000 0.930 105 R CB 1.716 32.083 30.300 0.111 0.000 1.218 105 R HN 0.114 nan 8.270 nan 0.000 0.473 106 K N 1.230 121.633 120.400 0.005 0.000 2.508 106 K HA 0.400 4.727 4.320 0.011 0.000 0.260 106 K C -0.919 175.586 176.600 -0.158 0.000 0.949 106 K CA -0.815 55.455 56.287 -0.028 0.000 0.834 106 K CB 2.322 34.800 32.500 -0.037 0.000 1.365 106 K HN 0.326 nan 8.250 nan 0.000 0.437 107 L N 2.044 123.103 121.223 -0.273 0.000 2.439 107 L HA 0.035 4.382 4.340 0.011 0.000 0.269 107 L C 1.137 177.615 176.870 -0.654 0.000 1.179 107 L CA 0.174 54.755 54.840 -0.432 0.000 0.828 107 L CB 0.370 42.166 42.059 -0.439 0.000 1.106 107 L HN 0.649 nan 8.230 nan 0.000 0.467 108 D N 0.709 120.790 120.400 -0.532 0.000 2.355 108 D HA 0.034 4.681 4.640 0.011 0.000 0.233 108 D C -0.463 175.481 176.300 -0.594 0.000 0.997 108 D CA 1.372 54.999 54.000 -0.623 0.000 0.920 108 D CB 0.387 40.794 40.800 -0.656 0.000 1.063 108 D HN 0.224 nan 8.370 nan 0.000 0.465 109 Y N -0.314 119.841 120.300 -0.242 0.000 2.545 109 Y HA 0.438 4.994 4.550 0.011 0.000 0.348 109 Y C -0.289 175.520 175.900 -0.151 0.000 1.002 109 Y CA -1.145 56.865 58.100 -0.149 0.000 1.039 109 Y CB 2.080 40.477 38.460 -0.104 0.000 1.271 109 Y HN -0.379 nan 8.280 nan 0.000 0.467 110 V N 4.622 124.580 119.914 0.074 0.000 2.326 110 V HA 0.366 4.493 4.120 0.011 0.000 0.281 110 V C -0.323 175.785 176.094 0.023 0.000 1.015 110 V CA -0.687 61.572 62.300 -0.069 0.000 0.823 110 V CB 0.818 32.417 31.823 -0.373 0.000 1.009 110 V HN 0.564 nan 8.190 nan 0.000 0.436 111 I N 5.005 125.597 120.570 0.037 0.000 2.308 111 I HA 0.232 4.409 4.170 0.011 0.000 0.293 111 I C 0.120 176.294 176.117 0.095 0.000 1.078 111 I CA -0.350 60.972 61.300 0.038 0.000 1.292 111 I CB 0.317 38.325 38.000 0.013 0.000 1.423 111 I HN 0.608 nan 8.210 nan 0.000 0.493 112 H N 8.002 127.072 119.070 -0.000 0.000 2.761 112 H HA 0.417 4.980 4.556 0.012 0.000 0.284 112 H C -0.527 174.804 175.328 0.005 0.000 1.105 112 H CA -0.594 55.465 56.048 0.017 0.000 1.352 112 H CB 0.432 30.214 29.762 0.034 0.000 1.423 112 H HN 0.455 nan 8.280 nan 0.000 0.464 113 I N 5.008 125.480 120.570 -0.163 0.000 2.291 113 I HA 0.063 4.240 4.170 0.011 0.000 0.292 113 I C 0.164 176.071 176.117 -0.350 0.000 1.064 113 I CA -0.285 60.887 61.300 -0.214 0.000 1.269 113 I CB 0.365 38.317 38.000 -0.080 0.000 1.418 113 I HN 0.560 nan 8.210 nan 0.000 0.485 114 D N 6.626 126.758 120.400 -0.447 0.000 2.249 114 D HA 0.472 5.119 4.640 0.011 0.000 0.246 114 D C -0.845 175.364 176.300 -0.152 0.000 1.114 114 D CA -0.006 53.785 54.000 -0.348 0.000 0.854 114 D CB 1.467 42.061 40.800 -0.343 0.000 1.132 114 D HN 0.110 nan 8.370 nan 0.000 0.461 115 V N 4.072 123.936 119.914 -0.085 0.000 2.888 115 V HA 0.397 4.523 4.120 0.011 0.000 0.309 115 V C 0.374 176.458 176.094 -0.017 0.000 1.114 115 V CA -1.025 61.243 62.300 -0.054 0.000 0.940 115 V CB 2.231 34.021 31.823 -0.054 0.000 1.021 115 V HN 0.456 nan 8.190 nan 0.000 0.426 116 R N 1.637 122.130 120.500 -0.012 0.000 2.679 116 R HA 0.126 4.473 4.340 0.011 0.000 0.268 116 R C 1.250 177.562 176.300 0.020 0.000 1.044 116 R CA -0.055 56.050 56.100 0.008 0.000 1.105 116 R CB 0.530 30.834 30.300 0.007 0.000 0.989 116 R HN 0.734 nan 8.270 nan 0.000 0.447 117 Q N 1.180 120.998 119.800 0.029 0.000 2.124 117 Q HA -0.204 4.143 4.340 0.011 0.000 0.202 117 Q C 0.888 176.914 176.000 0.043 0.000 0.977 117 Q CA 1.369 57.194 55.803 0.037 0.000 0.850 117 Q CB 0.071 28.830 28.738 0.036 0.000 0.901 117 Q HN 0.589 nan 8.270 nan 0.000 0.429 118 D N 0.209 120.633 120.400 0.041 0.000 2.144 118 D HA -0.108 4.539 4.640 0.011 0.000 0.199 118 D C 2.006 178.347 176.300 0.069 0.000 0.984 118 D CA 0.850 54.880 54.000 0.050 0.000 0.834 118 D CB -0.020 40.807 40.800 0.044 0.000 0.955 118 D HN 0.054 nan 8.370 nan 0.000 0.465 119 V N 1.018 120.969 119.914 0.061 0.000 2.379 119 V HA -0.170 3.957 4.120 0.011 0.000 0.245 119 V C 2.636 178.784 176.094 0.091 0.000 1.044 119 V CA 0.885 63.232 62.300 0.078 0.000 1.036 119 V CB -0.420 31.413 31.823 0.017 0.000 0.664 119 V HN 0.182 nan 8.190 nan 0.000 0.453 120 L N -0.830 120.430 121.223 0.062 0.000 2.079 120 L HA -0.258 4.089 4.340 0.011 0.000 0.210 120 L C 2.548 179.478 176.870 0.101 0.000 1.081 120 L CA 1.931 56.813 54.840 0.071 0.000 0.752 120 L CB -0.612 41.479 42.059 0.054 0.000 0.896 120 L HN 0.392 nan 8.230 nan 0.000 0.433 121 M N -0.042 119.613 119.600 0.093 0.000 2.108 121 M HA -0.203 4.284 4.480 0.011 0.000 0.261 121 M C 2.124 178.500 176.300 0.127 0.000 1.066 121 M CA 1.803 57.158 55.300 0.092 0.000 1.107 121 M CB -0.304 32.339 32.600 0.071 0.000 1.356 121 M HN 0.073 nan 8.290 nan 0.000 0.406 122 E N -0.060 120.240 120.200 0.168 0.000 2.072 122 E HA -0.119 4.238 4.350 0.011 0.000 0.190 122 E C 2.206 179.053 176.600 0.413 0.000 0.982 122 E CA 0.854 57.394 56.400 0.232 0.000 0.803 122 E CB -0.463 29.387 29.700 0.250 0.000 0.755 122 E HN 0.537 nan 8.360 nan 0.000 0.453 123 R N 0.547 121.296 120.500 0.415 0.000 2.096 123 R HA -0.096 4.251 4.340 0.011 0.000 0.240 123 R C 2.582 179.144 176.300 0.438 0.000 1.139 123 R CA 0.945 57.316 56.100 0.453 0.000 0.952 123 R CB -0.747 29.662 30.300 0.181 0.000 0.854 123 R HN 0.241 nan 8.270 nan 0.000 0.436 124 L N 0.124 121.490 121.223 0.238 0.000 2.068 124 L HA -0.099 4.248 4.340 0.011 0.000 0.204 124 L C 2.702 179.617 176.870 0.076 0.000 1.076 124 L CA 1.662 56.585 54.840 0.139 0.000 0.753 124 L CB -0.869 41.248 42.059 0.097 0.000 0.910 124 L HN 0.310 nan 8.230 nan 0.000 0.439 125 T N -3.145 111.452 114.554 0.071 0.000 2.867 125 T HA -0.081 4.276 4.350 0.011 0.000 0.268 125 T C 1.745 176.401 174.700 -0.074 0.000 1.057 125 T CA 1.050 63.155 62.100 0.008 0.000 1.136 125 T CB -0.624 68.256 68.868 0.020 0.000 0.874 125 T HN 0.375 nan 8.240 nan 0.000 0.466 126 G N 0.823 109.534 108.800 -0.147 0.000 2.880 126 G HA2 0.107 4.074 3.960 0.011 0.000 0.209 126 G HA3 0.107 4.074 3.960 0.011 0.000 0.209 126 G C 0.678 175.147 174.900 -0.718 0.000 1.157 126 G CA -0.653 44.169 45.100 -0.463 0.000 0.779 126 G HN 0.609 nan 8.290 nan 0.000 0.539 127 R N 0.802 121.051 120.500 -0.419 0.000 2.489 127 R HA 0.290 4.637 4.340 0.011 0.000 0.287 127 R C -0.492 175.714 176.300 -0.156 0.000 1.053 127 R CA -0.095 55.882 56.100 -0.206 0.000 1.036 127 R CB 0.360 30.658 30.300 -0.003 0.000 0.966 127 R HN -0.084 nan 8.270 nan 0.000 0.432 128 R N 4.762 125.206 120.500 -0.093 0.000 2.621 128 R HA 0.474 4.821 4.340 0.011 0.000 0.292 128 R C -0.763 175.513 176.300 -0.040 0.000 0.969 128 R CA -0.812 55.232 56.100 -0.093 0.000 0.887 128 R CB 1.657 31.932 30.300 -0.042 0.000 1.180 128 R HN 0.631 nan 8.270 nan 0.000 0.450 129 I N 0.652 121.100 120.570 -0.205 0.000 2.569 129 I HA 0.299 4.476 4.170 0.011 0.000 0.296 129 I C 0.215 176.364 176.117 0.052 0.000 1.028 129 I CA -1.004 60.225 61.300 -0.118 0.000 1.082 129 I CB 2.354 40.183 38.000 -0.284 0.000 1.264 129 I HN 0.470 nan 8.210 nan 0.000 0.429 130 C N 5.466 124.888 119.300 0.204 0.000 2.585 130 C HA 0.166 4.633 4.460 0.011 0.000 0.406 130 C C 1.979 177.156 174.990 0.312 0.000 1.312 130 C CA -0.194 58.974 59.018 0.249 0.000 1.924 130 C CB -0.034 27.841 27.740 0.224 0.000 2.578 130 C HN 0.926 nan 8.230 nan 0.000 0.580 131 R N 3.189 123.872 120.500 0.306 0.000 2.235 131 R HA -0.036 4.311 4.340 0.011 0.000 0.213 131 R C 1.704 178.058 176.300 0.089 0.000 1.059 131 R CA 1.598 57.799 56.100 0.168 0.000 0.997 131 R CB -0.074 30.201 30.300 -0.043 0.000 0.884 131 R HN 0.827 nan 8.270 nan 0.000 0.462 132 N N -1.165 117.592 118.700 0.094 0.000 2.368 132 N HA -0.068 4.679 4.740 0.011 0.000 0.178 132 N C 1.601 177.153 175.510 0.069 0.000 1.021 132 N CA 0.992 54.080 53.050 0.063 0.000 0.875 132 N CB 0.325 38.843 38.487 0.052 0.000 1.020 132 N HN 0.332 nan 8.380 nan 0.000 0.433 133 C N -1.821 117.533 119.300 0.090 0.000 3.559 133 C HA 0.613 5.080 4.460 0.011 0.000 0.314 133 C C 1.488 176.527 174.990 0.081 0.000 1.419 133 C CA 0.050 59.114 59.018 0.077 0.000 1.775 133 C CB -0.047 27.736 27.740 0.072 0.000 2.430 133 C HN 0.459 nan 8.230 nan 0.000 0.686 134 G N 1.351 110.217 108.800 0.109 0.000 2.159 134 G HA2 0.085 4.052 3.960 0.011 0.000 0.256 134 G HA3 0.085 4.052 3.960 0.011 0.000 0.256 134 G C 0.313 175.251 174.900 0.064 0.000 0.977 134 G CA 0.345 45.504 45.100 0.098 0.000 0.652 134 G HN 1.692 nan 8.290 nan 0.000 0.531 135 A N 0.226 123.089 122.820 0.071 0.000 2.511 135 A HA 0.595 4.922 4.320 0.011 0.000 0.242 135 A C 0.758 178.295 177.584 -0.079 0.000 1.069 135 A CA 1.368 53.395 52.037 -0.016 0.000 0.763 135 A CB 0.312 19.334 19.000 0.036 0.000 1.001 135 A HN 0.761 nan 8.150 nan 0.000 0.498 136 T N 2.416 116.830 114.554 -0.233 0.000 2.829 136 T HA 0.591 4.948 4.350 0.011 0.000 0.282 136 T C -0.893 173.541 174.700 -0.444 0.000 0.990 136 T CA 0.336 62.322 62.100 -0.189 0.000 1.028 136 T CB 0.337 69.159 68.868 -0.076 0.000 0.951 136 T HN 0.474 nan 8.240 nan 0.000 0.460 137 Y N 0.367 120.694 120.300 0.044 0.000 2.665 137 Y HA 0.553 5.108 4.550 0.008 0.000 0.336 137 Y C 0.112 176.076 175.900 0.106 0.000 1.085 137 Y CA -1.149 56.993 58.100 0.071 0.000 1.096 137 Y CB 1.643 40.109 38.460 0.011 0.000 1.301 137 Y HN 0.559 nan 8.280 nan 0.000 0.493 138 H N 1.728 120.937 119.070 0.232 0.000 3.018 138 H HA 0.235 4.798 4.556 0.010 0.000 0.334 138 H C -0.325 175.058 175.328 0.091 0.000 0.983 138 H CA -0.463 55.679 56.048 0.157 0.000 1.363 138 H CB 1.702 31.602 29.762 0.229 0.000 1.668 138 H HN 0.589 nan 8.280 nan 0.000 0.513 139 L N 4.757 125.916 121.223 -0.106 0.000 2.127 139 L HA -0.175 4.171 4.340 0.011 0.000 0.211 139 L C 1.945 178.825 176.870 0.016 0.000 1.089 139 L CA 1.253 56.066 54.840 -0.044 0.000 0.757 139 L CB -0.517 41.468 42.059 -0.123 0.000 0.899 139 L HN 0.644 nan 8.230 nan 0.000 0.434 140 I N -2.482 118.144 120.570 0.094 0.000 2.685 140 I HA -0.070 4.107 4.170 0.011 0.000 0.251 140 I C 2.162 178.174 176.117 -0.176 0.000 1.102 140 I CA 0.977 62.171 61.300 -0.176 0.000 1.442 140 I CB -1.063 36.580 38.000 -0.595 0.000 1.194 140 I HN 0.064 nan 8.210 nan 0.000 0.448 141 F N -0.251 119.819 119.950 0.200 0.000 2.569 141 F HA 0.126 4.659 4.527 0.009 0.000 0.295 141 F C 1.213 177.134 175.800 0.201 0.000 1.115 141 F CA 0.594 58.615 58.000 0.034 0.000 1.450 141 F CB -0.280 38.575 39.000 -0.241 0.000 1.107 141 F HN 0.145 nan 8.300 nan 0.000 0.563 142 H N 0.307 119.541 119.070 0.273 0.000 2.965 142 H HA 0.128 4.687 4.556 0.005 0.000 0.280 142 H C -2.847 172.626 175.328 0.243 0.000 1.463 142 H CA -1.310 54.864 56.048 0.209 0.000 1.531 142 H CB 1.333 31.193 29.762 0.163 0.000 2.058 142 H HN -0.167 nan 8.280 nan 0.000 0.677 143 P HA 0.171 nan 4.420 nan 0.000 0.274 143 P C -2.662 174.647 177.300 0.015 0.000 1.237 143 P CA -1.242 61.904 63.100 0.077 0.000 0.793 143 P CB 1.260 32.976 31.700 0.026 0.000 0.977 144 P HA 0.088 nan 4.420 nan 0.000 0.274 144 P C 0.619 177.836 177.300 -0.138 0.000 1.256 144 P CA -0.210 62.735 63.100 -0.259 0.000 0.795 144 P CB 0.504 31.839 31.700 -0.608 0.000 1.038 145 A N 1.167 123.919 122.820 -0.113 0.000 1.858 145 A HA -0.090 4.237 4.320 0.011 0.000 0.216 145 A C 1.089 178.629 177.584 -0.073 0.000 1.190 145 A CA 1.540 53.536 52.037 -0.069 0.000 0.617 145 A CB -0.524 18.448 19.000 -0.046 0.000 0.827 145 A HN 0.427 nan 8.150 nan 0.000 0.443 146 K N -0.111 120.231 120.400 -0.097 0.000 2.221 146 K HA 0.450 4.777 4.320 0.011 0.000 0.258 146 K C -3.019 173.515 176.600 -0.109 0.000 0.944 146 K CA -2.555 53.682 56.287 -0.083 0.000 0.823 146 K CB 1.241 33.701 32.500 -0.068 0.000 1.113 146 K HN -0.029 nan 8.250 nan 0.000 0.431 147 P HA -0.020 nan 4.420 nan 0.000 0.264 147 P C 0.622 177.870 177.300 -0.087 0.000 1.193 147 P CA 0.812 63.862 63.100 -0.084 0.000 0.763 147 P CB 0.399 32.065 31.700 -0.056 0.000 0.810 148 G N 1.467 110.207 108.800 -0.100 0.000 2.175 148 G HA2 -0.220 3.747 3.960 0.011 0.000 0.265 148 G HA3 -0.220 3.747 3.960 0.011 0.000 0.265 148 G C 0.040 174.884 174.900 -0.092 0.000 0.979 148 G CA 0.130 45.182 45.100 -0.079 0.000 0.663 148 G HN 0.528 nan 8.290 nan 0.000 0.533 149 V N 0.221 120.049 119.914 -0.143 0.000 2.555 149 V HA 0.552 4.678 4.120 0.011 0.000 0.302 149 V C 0.886 176.835 176.094 -0.241 0.000 1.038 149 V CA -0.732 61.487 62.300 -0.136 0.000 0.887 149 V CB 1.672 33.437 31.823 -0.097 0.000 0.991 149 V HN 0.560 nan 8.190 nan 0.000 0.434 150 C N 3.986 123.189 119.300 -0.162 0.000 2.576 150 C HA 0.209 4.676 4.460 0.011 0.000 0.401 150 C C 1.700 176.658 174.990 -0.053 0.000 1.314 150 C CA -0.194 58.739 59.018 -0.142 0.000 1.855 150 C CB -0.519 27.264 27.740 0.071 0.000 2.537 150 C HN 0.973 nan 8.230 nan 0.000 0.578 151 D N 2.858 123.253 120.400 -0.009 0.000 2.144 151 D HA -0.086 4.561 4.640 0.011 0.000 0.199 151 D C 1.837 178.187 176.300 0.084 0.000 0.984 151 D CA 1.363 55.396 54.000 0.054 0.000 0.834 151 D CB 0.069 40.947 40.800 0.129 0.000 0.955 151 D HN 0.612 nan 8.370 nan 0.000 0.465 152 K N 0.183 120.664 120.400 0.135 0.000 2.062 152 K HA -0.005 4.322 4.320 0.011 0.000 0.205 152 K C 2.181 178.819 176.600 0.064 0.000 1.051 152 K CA 0.870 57.213 56.287 0.094 0.000 0.941 152 K CB -0.394 32.166 32.500 0.102 0.000 0.719 152 K HN 0.387 nan 8.250 nan 0.000 0.440 153 C N -2.727 116.613 119.300 0.066 0.000 3.559 153 C HA 0.547 5.013 4.460 0.011 0.000 0.314 153 C C 1.407 176.414 174.990 0.030 0.000 1.419 153 C CA 0.245 59.290 59.018 0.045 0.000 1.775 153 C CB 0.121 27.892 27.740 0.051 0.000 2.430 153 C HN 0.544 nan 8.230 nan 0.000 0.686 154 G N 0.909 109.722 108.800 0.022 0.000 2.159 154 G HA2 0.068 4.035 3.960 0.011 0.000 0.256 154 G HA3 0.068 4.035 3.960 0.011 0.000 0.256 154 G C 0.526 175.428 174.900 0.005 0.000 0.977 154 G CA 0.355 45.456 45.100 0.002 0.000 0.652 154 G HN 1.259 nan 8.290 nan 0.000 0.531 155 G N -0.690 108.124 108.800 0.023 0.000 2.651 155 G HA2 0.479 4.446 3.960 0.011 0.000 0.260 155 G HA3 0.479 4.446 3.960 0.011 0.000 0.260 155 G C 0.027 174.944 174.900 0.029 0.000 1.216 155 G CA 0.221 45.340 45.100 0.032 0.000 0.913 155 G HN 0.520 nan 8.290 nan 0.000 0.535 156 E N -0.444 119.781 120.200 0.043 0.000 2.316 156 E HA 0.201 4.558 4.350 0.011 0.000 0.275 156 E C -0.195 176.477 176.600 0.121 0.000 1.029 156 E CA -0.253 56.179 56.400 0.053 0.000 0.871 156 E CB 0.435 30.160 29.700 0.041 0.000 1.022 156 E HN 0.211 nan 8.360 nan 0.000 0.418 157 L N 5.390 126.667 121.223 0.090 0.000 2.325 157 L HA 0.411 4.758 4.340 0.011 0.000 0.279 157 L C -0.449 176.537 176.870 0.194 0.000 1.054 157 L CA -0.833 54.080 54.840 0.121 0.000 0.804 157 L CB 0.532 42.587 42.059 -0.006 0.000 1.200 157 L HN 0.594 nan 8.230 nan 0.000 0.436 158 Y N 0.101 120.411 120.300 0.018 0.000 2.655 158 Y HA 0.474 5.031 4.550 0.011 0.000 0.336 158 Y C -0.987 174.923 175.900 0.017 0.000 1.154 158 Y CA -1.382 56.725 58.100 0.011 0.000 1.055 158 Y CB 1.274 39.742 38.460 0.013 0.000 1.295 158 Y HN 0.523 nan 8.280 nan 0.000 0.465 159 Q N 2.615 122.355 119.800 -0.100 0.000 2.271 159 Q HA 0.387 4.734 4.340 0.011 0.000 0.258 159 Q C -0.483 175.451 176.000 -0.111 0.000 0.936 159 Q CA -0.917 54.785 55.803 -0.168 0.000 0.909 159 Q CB 1.249 29.961 28.738 -0.043 0.000 1.253 159 Q HN 0.862 nan 8.270 nan 0.000 0.440 160 R N 1.741 122.130 120.500 -0.184 0.000 2.697 160 R HA -0.038 4.308 4.340 0.011 0.000 0.265 160 R C 0.975 177.317 176.300 0.070 0.000 1.009 160 R CA 0.781 56.876 56.100 -0.008 0.000 1.099 160 R CB 0.486 30.774 30.300 -0.020 0.000 0.965 160 R HN 0.900 nan 8.270 nan 0.000 0.428 161 A N 2.824 125.714 122.820 0.116 0.000 1.917 161 A HA -0.214 4.113 4.320 0.011 0.000 0.219 161 A C 1.257 178.875 177.584 0.057 0.000 1.182 161 A CA 2.020 54.109 52.037 0.086 0.000 0.633 161 A CB -0.395 18.654 19.000 0.083 0.000 0.819 161 A HN 0.916 nan 8.150 nan 0.000 0.448 162 D N -0.949 119.483 120.400 0.055 0.000 2.328 162 D HA -0.005 4.642 4.640 0.011 0.000 0.226 162 D C 0.016 176.340 176.300 0.040 0.000 1.066 162 D CA 0.422 54.449 54.000 0.046 0.000 0.861 162 D CB -0.305 40.527 40.800 0.053 0.000 0.912 162 D HN 0.281 nan 8.370 nan 0.000 0.521 163 D N 0.358 120.777 120.400 0.032 0.000 2.339 163 D HA 0.001 4.648 4.640 0.011 0.000 0.217 163 D C 0.193 176.505 176.300 0.019 0.000 1.050 163 D CA -0.063 53.951 54.000 0.023 0.000 0.856 163 D CB -0.161 40.640 40.800 0.002 0.000 0.922 163 D HN 0.496 nan 8.370 nan 0.000 0.518 164 N N 0.070 118.783 118.700 0.021 0.000 2.467 164 N HA -0.025 4.722 4.740 0.011 0.000 0.262 164 N C 0.984 176.507 175.510 0.021 0.000 1.234 164 N CA -0.400 52.660 53.050 0.017 0.000 0.952 164 N CB 1.197 39.695 38.487 0.018 0.000 1.158 164 N HN -0.181 nan 8.380 nan 0.000 0.463 165 E N 0.581 120.792 120.200 0.018 0.000 2.097 165 E HA -0.328 4.029 4.350 0.011 0.000 0.196 165 E C 1.668 178.282 176.600 0.023 0.000 1.000 165 E CA 1.634 58.047 56.400 0.022 0.000 0.804 165 E CB -0.300 29.412 29.700 0.018 0.000 0.740 165 E HN 0.766 nan 8.360 nan 0.000 0.454 166 A N 0.060 122.891 122.820 0.019 0.000 1.898 166 A HA -0.149 4.178 4.320 0.011 0.000 0.216 166 A C 2.356 179.952 177.584 0.020 0.000 1.181 166 A CA 1.986 54.033 52.037 0.017 0.000 0.620 166 A CB -0.780 18.227 19.000 0.013 0.000 0.819 166 A HN 0.331 nan 8.150 nan 0.000 0.442 167 T N -0.418 114.149 114.554 0.022 0.000 2.857 167 T HA -0.069 4.288 4.350 0.011 0.000 0.266 167 T C 1.857 176.577 174.700 0.032 0.000 1.048 167 T CA 1.334 63.449 62.100 0.026 0.000 1.139 167 T CB -0.350 68.535 68.868 0.027 0.000 0.874 167 T HN 0.142 nan 8.240 nan 0.000 0.455 168 V N 1.922 121.857 119.914 0.034 0.000 2.343 168 V HA -0.192 3.935 4.120 0.011 0.000 0.247 168 V C 2.937 179.055 176.094 0.039 0.000 1.051 168 V CA 1.738 64.062 62.300 0.041 0.000 1.036 168 V CB -1.241 30.609 31.823 0.045 0.000 0.654 168 V HN 0.534 nan 8.190 nan 0.000 0.451 169 A N 0.347 123.188 122.820 0.034 0.000 1.940 169 A HA -0.303 4.024 4.320 0.011 0.000 0.219 169 A C 2.072 179.674 177.584 0.030 0.000 1.176 169 A CA 2.439 54.494 52.037 0.031 0.000 0.631 169 A CB -0.820 18.196 19.000 0.026 0.000 0.814 169 A HN 0.628 nan 8.150 nan 0.000 0.446 170 N N -0.482 118.235 118.700 0.029 0.000 2.106 170 N HA -0.136 4.611 4.740 0.011 0.000 0.188 170 N C 1.852 177.383 175.510 0.034 0.000 1.029 170 N CA 1.666 54.733 53.050 0.028 0.000 0.848 170 N CB -0.301 38.202 38.487 0.026 0.000 1.007 170 N HN 0.478 nan 8.380 nan 0.000 0.423 171 R N -0.039 120.485 120.500 0.039 0.000 2.096 171 R HA -0.102 4.245 4.340 0.011 0.000 0.240 171 R C 2.245 178.572 176.300 0.045 0.000 1.139 171 R CA 1.479 57.606 56.100 0.046 0.000 0.952 171 R CB -0.574 29.757 30.300 0.051 0.000 0.854 171 R HN 0.298 nan 8.270 nan 0.000 0.436 172 L N 0.214 121.462 121.223 0.043 0.000 2.046 172 L HA -0.183 4.164 4.340 0.011 0.000 0.208 172 L C 2.619 179.511 176.870 0.037 0.000 1.077 172 L CA 1.349 56.215 54.840 0.043 0.000 0.747 172 L CB -0.390 41.694 42.059 0.043 0.000 0.896 172 L HN 0.318 nan 8.230 nan 0.000 0.432 173 E N -0.231 119.988 120.200 0.032 0.000 2.047 173 E HA -0.222 4.135 4.350 0.011 0.000 0.191 173 E C 2.286 178.901 176.600 0.024 0.000 0.987 173 E CA 1.314 57.730 56.400 0.026 0.000 0.799 173 E CB 0.089 29.803 29.700 0.023 0.000 0.752 173 E HN 0.239 nan 8.360 nan 0.000 0.449 174 V N 1.586 121.516 119.914 0.027 0.000 2.358 174 V HA -0.213 3.913 4.120 0.011 0.000 0.246 174 V C 1.806 177.912 176.094 0.021 0.000 1.047 174 V CA 1.882 64.197 62.300 0.024 0.000 1.035 174 V CB -0.464 31.378 31.823 0.030 0.000 0.658 174 V HN 0.332 nan 8.190 nan 0.000 0.452 175 N N -0.320 118.397 118.700 0.029 0.000 2.188 175 N HA -0.145 4.602 4.740 0.011 0.000 0.184 175 N C 1.840 177.364 175.510 0.024 0.000 1.018 175 N CA 1.777 54.844 53.050 0.029 0.000 0.858 175 N CB -0.227 38.287 38.487 0.044 0.000 0.989 175 N HN 0.453 nan 8.380 nan 0.000 0.426 176 M N 1.831 121.447 119.600 0.028 0.000 2.117 176 M HA -0.142 4.345 4.480 0.011 0.000 0.262 176 M C 1.516 177.823 176.300 0.011 0.000 1.065 176 M CA 1.622 56.937 55.300 0.026 0.000 1.114 176 M CB -0.255 32.362 32.600 0.029 0.000 1.361 176 M HN -0.052 nan 8.290 nan 0.000 0.408 177 K N -0.422 119.982 120.400 0.007 0.000 2.057 177 K HA -0.141 4.185 4.320 0.011 0.000 0.206 177 K C 2.144 178.734 176.600 -0.015 0.000 1.050 177 K CA 1.296 57.581 56.287 -0.002 0.000 0.935 177 K CB -0.047 32.453 32.500 0.000 0.000 0.715 177 K HN 0.420 nan 8.250 nan 0.000 0.439 178 Q N -0.118 119.671 119.800 -0.017 0.000 2.123 178 Q HA -0.008 4.339 4.340 0.011 0.000 0.196 178 Q C 2.062 178.030 176.000 -0.054 0.000 0.958 178 Q CA 0.981 56.762 55.803 -0.038 0.000 0.841 178 Q CB 0.037 28.755 28.738 -0.034 0.000 0.915 178 Q HN 0.342 nan 8.270 nan 0.000 0.455 179 M N 0.436 120.017 119.600 -0.032 0.000 2.193 179 M HA -0.086 4.401 4.480 0.011 0.000 0.265 179 M C 1.527 177.803 176.300 -0.041 0.000 1.071 179 M CA 1.076 56.356 55.300 -0.033 0.000 1.140 179 M CB 0.067 32.669 32.600 0.003 0.000 1.369 179 M HN -0.068 nan 8.290 nan 0.000 0.423 180 K N 0.339 120.722 120.400 -0.029 0.000 2.113 180 K HA -0.117 4.210 4.320 0.011 0.000 0.208 180 K C -0.738 175.833 176.600 -0.050 0.000 1.047 180 K CA 1.335 57.597 56.287 -0.040 0.000 0.928 180 K CB -1.909 30.585 32.500 -0.010 0.000 0.716 180 K HN 0.359 nan 8.250 nan 0.000 0.446 181 P HA -0.039 nan 4.420 nan 0.000 0.225 181 P C 1.225 178.500 177.300 -0.041 0.000 1.148 181 P CA 0.702 63.778 63.100 -0.040 0.000 0.779 181 P CB 0.016 31.686 31.700 -0.051 0.000 0.780 182 L N -1.568 119.615 121.223 -0.067 0.000 2.275 182 L HA -0.106 4.241 4.340 0.011 0.000 0.215 182 L C 2.099 179.019 176.870 0.082 0.000 1.119 182 L CA 0.815 55.625 54.840 -0.050 0.000 0.790 182 L CB -0.618 41.424 42.059 -0.028 0.000 0.919 182 L HN -0.089 nan 8.230 nan 0.000 0.443 183 V N -0.122 119.791 119.914 -0.002 0.000 2.295 183 V HA -0.327 3.800 4.120 0.011 0.000 0.246 183 V C 2.051 178.177 176.094 0.053 0.000 1.049 183 V CA 2.268 64.558 62.300 -0.015 0.000 1.024 183 V CB -0.368 31.378 31.823 -0.128 0.000 0.648 183 V HN 0.454 nan 8.190 nan 0.000 0.447 184 D N -1.020 119.400 120.400 0.033 0.000 2.183 184 D HA -0.170 4.477 4.640 0.011 0.000 0.203 184 D C 1.891 178.202 176.300 0.018 0.000 0.969 184 D CA 0.792 54.805 54.000 0.022 0.000 0.842 184 D CB -0.104 40.701 40.800 0.009 0.000 0.957 184 D HN 0.373 nan 8.370 nan 0.000 0.484 185 F N -0.315 119.546 119.950 -0.148 0.000 2.134 185 F HA -0.201 4.333 4.527 0.011 0.000 0.299 185 F C 1.405 177.039 175.800 -0.276 0.000 1.097 185 F CA 1.372 59.213 58.000 -0.265 0.000 1.264 185 F CB -0.198 38.550 39.000 -0.421 0.000 1.001 185 F HN 0.023 nan 8.300 nan 0.000 0.479 186 Y N -0.036 120.336 120.300 0.118 0.000 2.420 186 Y HA -0.008 4.549 4.550 0.012 0.000 0.292 186 Y C 2.299 178.147 175.900 -0.086 0.000 1.119 186 Y CA 1.090 59.193 58.100 0.004 0.000 1.229 186 Y CB -0.778 37.782 38.460 0.167 0.000 1.026 186 Y HN 0.125 nan 8.280 nan 0.000 0.554 187 E N 0.359 120.617 120.200 0.096 0.000 2.106 187 E HA -0.173 4.184 4.350 0.011 0.000 0.192 187 E C 1.875 178.447 176.600 -0.047 0.000 0.984 187 E CA 1.374 57.795 56.400 0.036 0.000 0.806 187 E CB -0.123 29.594 29.700 0.028 0.000 0.750 187 E HN 0.371 nan 8.360 nan 0.000 0.458 188 Q N -0.017 119.709 119.800 -0.123 0.000 2.170 188 Q HA -0.113 4.233 4.340 0.011 0.000 0.203 188 Q C 1.714 177.574 176.000 -0.233 0.000 0.976 188 Q CA 1.241 56.936 55.803 -0.181 0.000 0.858 188 Q CB -0.026 28.562 28.738 -0.250 0.000 0.907 188 Q HN 0.319 nan 8.270 nan 0.000 0.433 189 K N -1.009 119.188 120.400 -0.338 0.000 2.400 189 K HA 0.085 4.412 4.320 0.011 0.000 0.194 189 K C 1.037 177.457 176.600 -0.299 0.000 1.033 189 K CA 0.547 56.547 56.287 -0.479 0.000 1.021 189 K CB 0.576 32.473 32.500 -1.006 0.000 0.808 189 K HN 0.307 nan 8.250 nan 0.000 0.505 190 G N 1.013 109.749 108.800 -0.107 0.000 2.159 190 G HA2 -0.267 3.699 3.960 0.011 0.000 0.256 190 G HA3 -0.267 3.699 3.960 0.011 0.000 0.256 190 G C 0.505 175.565 174.900 0.267 0.000 0.977 190 G CA 0.247 45.391 45.100 0.073 0.000 0.652 190 G HN 0.219 nan 8.290 nan 0.000 0.531 191 Y N -0.681 119.688 120.300 0.116 0.000 2.420 191 Y HA 0.406 4.963 4.550 0.012 0.000 0.292 191 Y C 1.956 177.922 175.900 0.109 0.000 1.119 191 Y CA -0.344 57.827 58.100 0.118 0.000 1.229 191 Y CB -0.596 37.900 38.460 0.060 0.000 1.026 191 Y HN 0.363 nan 8.280 nan 0.000 0.554 192 L N 2.237 123.610 121.223 0.250 0.000 2.499 192 L HA 0.172 4.519 4.340 0.011 0.000 0.273 192 L C -0.210 176.715 176.870 0.092 0.000 1.195 192 L CA 0.418 55.353 54.840 0.159 0.000 0.882 192 L CB 0.268 42.423 42.059 0.161 0.000 1.133 192 L HN -0.038 nan 8.230 nan 0.000 0.483 193 R N 3.970 124.496 120.500 0.044 0.000 2.538 193 R HA 0.401 4.747 4.340 0.011 0.000 0.292 193 R C -1.274 175.031 176.300 0.008 0.000 1.008 193 R CA -0.786 55.290 56.100 -0.040 0.000 0.896 193 R CB 1.397 31.566 30.300 -0.218 0.000 1.187 193 R HN 0.608 nan 8.270 nan 0.000 0.440 194 N N 3.068 121.775 118.700 0.012 0.000 2.479 194 N HA 0.407 5.153 4.740 0.011 0.000 0.285 194 N C -0.232 175.242 175.510 -0.061 0.000 1.075 194 N CA -0.320 52.737 53.050 0.011 0.000 0.967 194 N CB 1.614 40.130 38.487 0.048 0.000 1.137 194 N HN 0.345 nan 8.380 nan 0.000 0.472 195 I N 1.777 122.285 120.570 -0.103 0.000 2.498 195 I HA 0.161 4.338 4.170 0.011 0.000 0.290 195 I C 0.168 176.210 176.117 -0.126 0.000 1.032 195 I CA -0.783 60.455 61.300 -0.103 0.000 1.073 195 I CB 1.506 39.453 38.000 -0.088 0.000 1.251 195 I HN 0.362 nan 8.210 nan 0.000 0.426 196 N N 4.184 122.826 118.700 -0.097 0.000 2.399 196 N HA 0.154 4.901 4.740 0.011 0.000 0.259 196 N C 1.011 176.464 175.510 -0.095 0.000 1.160 196 N CA 0.109 53.103 53.050 -0.094 0.000 0.946 196 N CB 1.161 39.606 38.487 -0.071 0.000 1.156 196 N HN 0.799 nan 8.380 nan 0.000 0.489 197 G N 2.547 111.282 108.800 -0.109 0.000 2.920 197 G HA2 -0.055 3.912 3.960 0.011 0.000 0.208 197 G HA3 -0.055 3.912 3.960 0.011 0.000 0.208 197 G C 0.240 175.071 174.900 -0.115 0.000 1.159 197 G CA -0.084 44.954 45.100 -0.104 0.000 0.784 197 G HN 0.652 nan 8.290 nan 0.000 0.535 198 E N 0.754 120.889 120.200 -0.108 0.000 2.280 198 E HA 0.236 4.593 4.350 0.011 0.000 0.279 198 E C -0.091 176.442 176.600 -0.112 0.000 1.325 198 E CA 0.001 56.328 56.400 -0.122 0.000 1.486 198 E CB 0.142 29.785 29.700 -0.095 0.000 1.466 198 E HN 0.473 nan 8.360 nan 0.000 0.473 199 Q N 0.737 120.466 119.800 -0.119 0.000 2.615 199 Q HA 0.154 4.500 4.340 0.011 0.000 0.298 199 Q C -0.865 175.065 176.000 -0.117 0.000 1.023 199 Q CA -1.128 54.616 55.803 -0.098 0.000 0.768 199 Q CB 1.582 30.277 28.738 -0.072 0.000 1.500 199 Q HN 0.304 nan 8.270 nan 0.000 0.441 200 D N 0.301 120.643 120.400 -0.096 0.000 2.378 200 D HA -0.023 4.623 4.640 0.011 0.000 0.238 200 D C 0.649 176.897 176.300 -0.087 0.000 1.180 200 D CA 0.114 54.051 54.000 -0.105 0.000 0.895 200 D CB 0.986 41.738 40.800 -0.081 0.000 1.192 200 D HN 0.574 nan 8.370 nan 0.000 0.438 201 M N 0.417 119.956 119.600 -0.103 0.000 2.106 201 M HA -0.197 4.290 4.480 0.011 0.000 0.259 201 M C 1.737 178.032 176.300 -0.008 0.000 1.068 201 M CA 1.598 56.854 55.300 -0.074 0.000 1.100 201 M CB -0.277 32.259 32.600 -0.106 0.000 1.351 201 M HN 0.416 nan 8.290 nan 0.000 0.404 202 E N 0.293 120.491 120.200 -0.002 0.000 2.152 202 E HA -0.144 4.213 4.350 0.011 0.000 0.192 202 E C 1.850 178.497 176.600 0.078 0.000 0.983 202 E CA 1.062 57.503 56.400 0.069 0.000 0.818 202 E CB -0.357 29.367 29.700 0.039 0.000 0.758 202 E HN 0.315 nan 8.360 nan 0.000 0.467 203 K N 1.185 121.596 120.400 0.018 0.000 2.103 203 K HA -0.037 4.290 4.320 0.011 0.000 0.204 203 K C 1.977 178.577 176.600 0.000 0.000 1.052 203 K CA 0.707 56.992 56.287 -0.002 0.000 0.945 203 K CB -0.399 32.086 32.500 -0.026 0.000 0.722 203 K HN -0.061 nan 8.250 nan 0.000 0.443 204 V N 0.878 120.797 119.914 0.009 0.000 2.343 204 V HA -0.179 3.948 4.120 0.011 0.000 0.247 204 V C 2.094 178.232 176.094 0.073 0.000 1.051 204 V CA 1.819 64.125 62.300 0.011 0.000 1.036 204 V CB -0.676 31.143 31.823 -0.006 0.000 0.654 204 V HN 0.301 nan 8.190 nan 0.000 0.451 205 F N 1.648 121.567 119.950 -0.051 0.000 2.171 205 F HA -0.139 4.394 4.527 0.010 0.000 0.300 205 F C 2.249 178.034 175.800 -0.025 0.000 1.090 205 F CA 1.173 59.153 58.000 -0.035 0.000 1.293 205 F CB -0.707 38.275 39.000 -0.031 0.000 1.013 205 F HN 0.088 nan 8.300 nan 0.000 0.486 206 A N -0.115 122.630 122.820 -0.124 0.000 1.933 206 A HA -0.171 4.156 4.320 0.011 0.000 0.218 206 A C 1.941 179.411 177.584 -0.190 0.000 1.175 206 A CA 1.873 53.780 52.037 -0.218 0.000 0.628 206 A CB -0.904 18.037 19.000 -0.098 0.000 0.814 206 A HN 0.402 nan 8.150 nan 0.000 0.444 207 D N -0.043 120.284 120.400 -0.122 0.000 2.178 207 D HA -0.078 4.568 4.640 0.011 0.000 0.202 207 D C 1.799 178.020 176.300 -0.131 0.000 0.974 207 D CA 0.894 54.829 54.000 -0.108 0.000 0.841 207 D CB -0.269 40.483 40.800 -0.080 0.000 0.953 207 D HN 0.530 nan 8.370 nan 0.000 0.478 208 I N 0.332 120.819 120.570 -0.138 0.000 2.193 208 I HA -0.179 3.997 4.170 0.011 0.000 0.240 208 I C 2.561 178.574 176.117 -0.173 0.000 1.084 208 I CA 0.607 61.833 61.300 -0.124 0.000 1.365 208 I CB -0.029 37.956 38.000 -0.026 0.000 1.064 208 I HN -0.116 nan 8.210 nan 0.000 0.410 209 R N 0.821 121.119 120.500 -0.336 0.000 2.105 209 R HA -0.230 4.117 4.340 0.011 0.000 0.239 209 R C 2.061 178.270 176.300 -0.152 0.000 1.135 209 R CA 1.622 57.542 56.100 -0.300 0.000 0.967 209 R CB -0.500 29.466 30.300 -0.557 0.000 0.861 209 R HN 0.494 nan 8.270 nan 0.000 0.442 210 E N 0.244 120.350 120.200 -0.156 0.000 2.077 210 E HA -0.202 4.155 4.350 0.011 0.000 0.193 210 E C 1.987 178.537 176.600 -0.083 0.000 0.989 210 E CA 1.086 57.424 56.400 -0.103 0.000 0.800 210 E CB -0.120 29.520 29.700 -0.101 0.000 0.746 210 E HN 0.144 nan 8.360 nan 0.000 0.452 211 L N 0.456 121.610 121.223 -0.115 0.000 2.027 211 L HA -0.123 4.224 4.340 0.011 0.000 0.206 211 L C 2.051 178.894 176.870 -0.045 0.000 1.074 211 L CA 1.370 56.116 54.840 -0.157 0.000 0.745 211 L CB -0.465 41.431 42.059 -0.272 0.000 0.898 211 L HN 0.205 nan 8.230 nan 0.000 0.433 212 L N 0.373 121.602 121.223 0.010 0.000 2.265 212 L HA -0.034 4.313 4.340 0.011 0.000 0.215 212 L C 2.555 179.492 176.870 0.111 0.000 1.117 212 L CA 1.651 56.558 54.840 0.112 0.000 0.782 212 L CB -2.007 40.084 42.059 0.053 0.000 0.914 212 L HN 0.414 nan 8.230 nan 0.000 0.441 213 G N -0.775 108.062 108.800 0.062 0.000 2.422 213 G HA2 -0.212 3.755 3.960 0.011 0.000 0.218 213 G HA3 -0.212 3.755 3.960 0.011 0.000 0.218 213 G C 1.608 176.541 174.900 0.054 0.000 1.146 213 G CA 0.646 45.776 45.100 0.049 0.000 0.769 213 G HN 0.501 nan 8.290 nan 0.000 0.547 214 G N 0.218 109.060 108.800 0.071 0.000 2.586 214 G HA2 -0.006 3.961 3.960 0.011 0.000 0.215 214 G HA3 -0.006 3.961 3.960 0.011 0.000 0.215 214 G C 1.608 176.557 174.900 0.082 0.000 1.128 214 G CA 0.264 45.413 45.100 0.080 0.000 0.774 214 G HN 0.443 nan 8.290 nan 0.000 0.543 215 L N -0.063 121.205 121.223 0.076 0.000 2.127 215 L HA 0.141 4.487 4.340 0.011 0.000 0.203 215 L C 3.123 179.992 176.870 -0.003 0.000 1.080 215 L CA 0.911 55.749 54.840 -0.002 0.000 0.768 215 L CB -0.105 41.922 42.059 -0.052 0.000 0.924 215 L HN 0.268 nan 8.230 nan 0.000 0.444 216 A N -0.748 122.087 122.820 0.025 0.000 2.167 216 A HA 0.021 4.348 4.320 0.011 0.000 0.214 216 A C 1.340 178.932 177.584 0.013 0.000 1.151 216 A CA 0.295 52.345 52.037 0.022 0.000 0.735 216 A CB -0.170 18.855 19.000 0.042 0.000 0.802 216 A HN 0.153 nan 8.150 nan 0.000 0.467 217 R N 0.000 120.509 120.500 0.016 0.000 2.786 217 R HA 0.000 4.347 4.340 0.011 0.000 0.208 217 R CA 0.000 56.106 56.100 0.011 0.000 0.921 217 R CB 0.000 30.309 30.300 0.014 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535