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 3izr_1_G DATA FIRST_RESID 1 DATA SEQUENCE MAPTSKMALG IKRASRSHTY HRRGLWAIKA KHGGALPKAE KPAAIAEPKF DATA SEQUENCE YPADDVKPRT VSTRKPHPTK LRSTITPGTV LILLAGRYMG KRVVFLKQLQ DATA SEQUENCE SGLLLITGPF KINGVPIRRV NQAYVIATST KVDISKVNVQ KFDDKYFARE DATA SEQUENCE KKTRAKKTEG ELFESDKEAT KNLPDFKKDD QKVIDAELIK AIDAVPDLKN DATA SEQUENCE YLGARFSLRD GDKPHEMTF 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 A N 1.948 124.764 122.820 -0.006 0.000 1.883 2 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 2 A C -0.397 177.184 177.584 -0.006 0.000 1.186 2 A CA 2.364 54.398 52.037 -0.006 0.000 0.624 2 A CB -2.003 16.994 19.000 -0.006 0.000 0.822 2 A HN 0.422 nan 8.150 nan 0.000 0.444 3 P HA -0.125 nan 4.420 nan 0.000 0.215 3 P C 1.485 178.781 177.300 -0.008 0.000 1.157 3 P CA 2.141 65.237 63.100 -0.007 0.000 0.868 3 P CB -0.404 31.291 31.700 -0.008 0.000 0.788 4 T N -2.423 112.126 114.554 -0.008 0.000 3.023 4 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 4 T C 1.901 176.596 174.700 -0.009 0.000 1.093 4 T CA 1.057 63.151 62.100 -0.009 0.000 1.129 4 T CB -1.008 67.855 68.868 -0.009 0.000 0.899 4 T HN 0.193 nan 8.240 nan 0.000 0.491 5 S N 2.652 118.348 115.700 -0.008 0.000 2.359 5 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 5 S C 2.007 176.602 174.600 -0.008 0.000 1.035 5 S CA 0.569 58.764 58.200 -0.007 0.000 1.018 5 S CB -0.389 62.807 63.200 -0.006 0.000 0.876 5 S HN 0.277 nan 8.310 nan 0.000 0.448 6 K N 1.396 121.791 120.400 -0.008 0.000 2.074 6 K HA 0.019 4.339 4.320 -0.000 0.000 0.209 6 K C 2.229 178.822 176.600 -0.012 0.000 1.048 6 K CA 1.231 57.512 56.287 -0.009 0.000 0.926 6 K CB -0.762 31.733 32.500 -0.008 0.000 0.713 6 K HN 0.432 nan 8.250 nan 0.000 0.444 7 M N 0.548 120.140 119.600 -0.013 0.000 2.108 7 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 7 M C 2.382 178.670 176.300 -0.020 0.000 1.066 7 M CA 1.662 56.952 55.300 -0.017 0.000 1.107 7 M CB -1.225 31.366 32.600 -0.016 0.000 1.356 7 M HN 0.150 nan 8.290 nan 0.000 0.406 8 A N 0.300 123.110 122.820 -0.016 0.000 1.917 8 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 8 A C 1.933 179.508 177.584 -0.017 0.000 1.182 8 A CA 1.321 53.349 52.037 -0.015 0.000 0.633 8 A CB -0.858 18.135 19.000 -0.012 0.000 0.819 8 A HN 0.518 nan 8.150 nan 0.000 0.448 9 L N -0.395 120.819 121.223 -0.015 0.000 2.851 9 L HA 0.263 4.603 4.340 -0.000 0.000 0.237 9 L C 1.444 178.306 176.870 -0.013 0.000 1.257 9 L CA -0.179 54.654 54.840 -0.012 0.000 1.061 9 L CB -0.215 41.839 42.059 -0.008 0.000 1.372 9 L HN 0.439 nan 8.230 nan 0.000 0.493 10 G N 0.693 109.482 108.800 -0.019 0.000 3.434 10 G HA2 0.455 4.415 3.960 -0.000 0.000 0.192 10 G HA3 0.455 4.415 3.960 -0.000 0.000 0.192 10 G C 0.129 175.017 174.900 -0.020 0.000 1.704 10 G CA -0.406 44.681 45.100 -0.022 0.000 0.936 10 G HN 0.130 nan 8.290 nan 0.000 0.623 11 I N -2.975 117.578 120.570 -0.027 0.000 2.530 11 I HA 0.732 4.902 4.170 -0.000 0.000 0.297 11 I C -0.309 175.778 176.117 -0.050 0.000 1.011 11 I CA -0.895 60.384 61.300 -0.034 0.000 1.107 11 I CB 2.129 40.111 38.000 -0.031 0.000 1.285 11 I HN 0.531 nan 8.210 nan 0.000 0.436 12 K N 3.030 123.393 120.400 -0.062 0.000 3.053 12 K HA -0.084 4.236 4.320 -0.000 0.000 0.230 12 K C 0.800 177.343 176.600 -0.095 0.000 1.316 12 K CA 0.115 56.346 56.287 -0.093 0.000 0.706 12 K CB -0.778 31.645 32.500 -0.128 0.000 2.114 12 K HN 0.751 nan 8.250 nan 0.000 0.560 13 R N 0.336 120.797 120.500 -0.065 0.000 2.075 13 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 13 R C 2.317 178.572 176.300 -0.074 0.000 1.126 13 R CA 1.465 57.529 56.100 -0.060 0.000 0.963 13 R CB -0.137 30.146 30.300 -0.028 0.000 0.858 13 R HN 0.360 nan 8.270 nan 0.000 0.435 14 A N 0.411 123.192 122.820 -0.065 0.000 1.917 14 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 14 A C 2.172 179.677 177.584 -0.131 0.000 1.182 14 A CA 1.998 54.001 52.037 -0.056 0.000 0.633 14 A CB -0.670 18.303 19.000 -0.045 0.000 0.819 14 A HN 0.285 nan 8.150 nan 0.000 0.448 15 S N -1.237 114.308 115.700 -0.258 0.000 2.447 15 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 15 S C 2.085 176.435 174.600 -0.418 0.000 1.006 15 S CA 0.977 58.841 58.200 -0.560 0.000 0.957 15 S CB -0.323 62.575 63.200 -0.504 0.000 0.773 15 S HN 0.614 nan 8.310 nan 0.000 0.507 16 R N 0.491 120.830 120.500 -0.268 0.000 2.093 16 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 16 R C 2.501 178.439 176.300 -0.603 0.000 1.101 16 R CA 1.399 57.289 56.100 -0.349 0.000 0.979 16 R CB -0.564 29.585 30.300 -0.252 0.000 0.877 16 R HN 0.355 nan 8.270 nan 0.000 0.441 17 S N 0.763 116.308 115.700 -0.260 0.000 2.365 17 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 17 S C 1.835 176.551 174.600 0.195 0.000 1.039 17 S CA 1.933 60.142 58.200 0.016 0.000 1.033 17 S CB -0.748 62.595 63.200 0.239 0.000 0.887 17 S HN 0.674 nan 8.310 nan 0.000 0.447 18 H N 1.626 120.739 119.070 0.071 0.000 2.353 18 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 18 H C 2.036 177.472 175.328 0.180 0.000 1.103 18 H CA 1.547 57.705 56.048 0.182 0.000 1.293 18 H CB -1.031 28.774 29.762 0.073 0.000 1.372 18 H HN 0.425 nan 8.280 nan 0.000 0.501 19 T N 0.258 114.957 114.554 0.242 0.000 2.684 19 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 19 T C 1.649 176.506 174.700 0.262 0.000 1.036 19 T CA 1.526 63.711 62.100 0.141 0.000 1.148 19 T CB -0.700 68.254 68.868 0.144 0.000 0.863 19 T HN 0.373 nan 8.240 nan 0.000 0.436 20 Y N 2.088 122.344 120.300 -0.073 0.000 2.128 20 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 20 Y C 2.845 178.536 175.900 -0.348 0.000 1.154 20 Y CA 0.583 58.542 58.100 -0.235 0.000 1.149 20 Y CB -1.450 36.776 38.460 -0.390 0.000 0.976 20 Y HN 0.448 nan 8.280 nan 0.000 0.505 21 H N -0.713 118.512 119.070 0.258 0.000 2.387 21 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 21 H C 2.384 177.761 175.328 0.082 0.000 1.090 21 H CA 1.251 57.375 56.048 0.125 0.000 1.332 21 H CB -0.008 29.816 29.762 0.104 0.000 1.386 21 H HN 0.122 nan 8.280 nan 0.000 0.516 22 R N 1.470 122.036 120.500 0.111 0.000 2.092 22 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 22 R C 2.418 178.736 176.300 0.030 0.000 1.119 22 R CA 0.790 56.922 56.100 0.055 0.000 0.970 22 R CB -0.227 30.086 30.300 0.022 0.000 0.864 22 R HN 0.368 nan 8.270 nan 0.000 0.440 23 R N -1.127 119.388 120.500 0.025 0.000 2.096 23 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 23 R C 2.306 178.621 176.300 0.024 0.000 1.127 23 R CA 1.395 57.492 56.100 -0.005 0.000 0.968 23 R CB -0.593 29.665 30.300 -0.070 0.000 0.861 23 R HN 0.294 nan 8.270 nan 0.000 0.440 24 G N 1.122 109.917 108.800 -0.008 0.000 2.422 24 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 24 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 24 G C 1.437 176.398 174.900 0.102 0.000 1.146 24 G CA 0.408 45.524 45.100 0.027 0.000 0.769 24 G HN 0.114 nan 8.290 nan 0.000 0.547 25 L N -3.004 118.277 121.223 0.097 0.000 2.042 25 L HA 0.045 4.385 4.340 -0.000 0.000 0.210 25 L C 1.645 178.640 176.870 0.209 0.000 1.076 25 L CA 1.551 56.460 54.840 0.115 0.000 0.749 25 L CB -0.250 41.852 42.059 0.072 0.000 0.893 25 L HN 0.507 nan 8.230 nan 0.000 0.432 26 W N -2.892 118.410 121.300 0.003 0.000 2.826 26 W HA 0.145 4.805 4.660 -0.000 0.000 0.339 26 W C -1.535 175.000 176.519 0.026 0.000 1.146 26 W CA -0.155 57.195 57.345 0.008 0.000 1.658 26 W CB -0.526 28.933 29.460 -0.003 0.000 1.100 26 W HN -0.178 nan 8.180 nan 0.000 0.634 27 A N 1.169 123.500 122.820 -0.816 0.000 2.356 27 A HA 0.773 5.093 4.320 -0.000 0.000 0.310 27 A C -0.651 176.624 177.584 -0.514 0.000 1.075 27 A CA 0.323 51.693 52.037 -1.111 0.000 0.746 27 A CB 0.889 18.761 19.000 -1.879 0.000 1.221 27 A HN 1.023 nan 8.150 nan 0.000 0.443 28 I N -0.208 120.202 120.570 -0.267 0.000 3.169 28 I HA 0.459 4.629 4.170 -0.000 0.000 0.225 28 I C 0.542 176.652 176.117 -0.012 0.000 0.574 28 I CA -0.597 60.702 61.300 -0.002 0.000 2.747 28 I CB -0.134 37.892 38.000 0.043 0.000 1.315 28 I HN 0.189 nan 8.210 nan 0.000 0.472 29 K N 1.769 122.202 120.400 0.056 0.000 2.818 29 K HA 0.127 4.447 4.320 -0.000 0.000 0.222 29 K C 1.334 177.917 176.600 -0.030 0.000 0.929 29 K CA 0.870 57.185 56.287 0.047 0.000 1.026 29 K CB -0.848 31.676 32.500 0.040 0.000 0.853 29 K HN 0.650 nan 8.250 nan 0.000 0.473 30 A N 0.358 123.128 122.820 -0.083 0.000 1.930 30 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 30 A C 1.992 179.471 177.584 -0.175 0.000 1.176 30 A CA 0.895 52.869 52.037 -0.105 0.000 0.632 30 A CB 0.022 18.960 19.000 -0.103 0.000 0.819 30 A HN 0.305 nan 8.150 nan 0.000 0.445 31 K N -0.457 119.742 120.400 -0.336 0.000 2.025 31 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 31 K C 1.886 178.188 176.600 -0.497 0.000 1.049 31 K CA 1.467 57.468 56.287 -0.478 0.000 0.933 31 K CB -0.444 31.625 32.500 -0.718 0.000 0.714 31 K HN 0.601 nan 8.250 nan 0.000 0.438 32 H N -0.016 119.026 119.070 -0.047 0.000 2.421 32 H HA -0.046 4.510 4.556 -0.000 0.000 0.298 32 H C 2.320 177.631 175.328 -0.028 0.000 1.087 32 H CA 1.450 57.476 56.048 -0.036 0.000 1.330 32 H CB -0.622 29.117 29.762 -0.038 0.000 1.388 32 H HN 0.397 nan 8.280 nan 0.000 0.526 33 G N 0.397 109.197 108.800 -0.000 0.000 2.402 33 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 33 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 33 G C 2.027 176.914 174.900 -0.020 0.000 1.162 33 G CA 0.795 45.891 45.100 -0.006 0.000 0.777 33 G HN 0.519 nan 8.290 nan 0.000 0.539 34 G N 0.801 109.571 108.800 -0.050 0.000 2.395 34 G HA2 0.182 4.141 3.960 -0.000 0.000 0.214 34 G HA3 0.182 4.141 3.960 -0.000 0.000 0.214 34 G C 2.042 176.920 174.900 -0.035 0.000 1.177 34 G CA 1.342 46.416 45.100 -0.043 0.000 0.794 34 G HN 0.577 nan 8.290 nan 0.000 0.532 35 A N 0.399 123.191 122.820 -0.048 0.000 1.902 35 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 35 A C 1.272 178.854 177.584 -0.003 0.000 1.181 35 A CA 0.469 52.489 52.037 -0.029 0.000 0.623 35 A CB -0.381 18.598 19.000 -0.035 0.000 0.818 35 A HN 0.251 nan 8.150 nan 0.000 0.443 36 L N 0.137 121.367 121.223 0.012 0.000 2.461 36 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 36 L C -1.524 175.352 176.870 0.010 0.000 1.197 36 L CA -0.135 54.717 54.840 0.020 0.000 0.836 36 L CB -0.107 41.972 42.059 0.034 0.000 1.105 36 L HN 0.370 nan 8.230 nan 0.000 0.477 37 P HA 0.282 nan 4.420 nan 0.000 0.328 37 P C -1.324 175.980 177.300 0.007 0.000 0.908 37 P CA -0.450 62.657 63.100 0.011 0.000 0.623 37 P CB 1.162 32.869 31.700 0.012 0.000 1.431 38 K N 1.256 121.659 120.400 0.006 0.000 2.143 38 K HA 0.641 4.961 4.320 -0.000 0.000 0.239 38 K C -0.179 176.421 176.600 -0.001 0.000 1.048 38 K CA -0.033 56.256 56.287 0.002 0.000 0.867 38 K CB -0.740 31.760 32.500 0.001 0.000 1.088 38 K HN 0.833 nan 8.250 nan 0.000 0.510 39 A N -0.360 122.458 122.820 -0.003 0.000 2.586 39 A HA 0.377 4.697 4.320 -0.000 0.000 0.347 39 A C -1.367 176.213 177.584 -0.007 0.000 0.785 39 A CA 0.086 52.119 52.037 -0.006 0.000 0.574 39 A CB -0.719 18.276 19.000 -0.008 0.000 1.568 39 A HN 1.048 nan 8.150 nan 0.000 0.382 40 E N -0.327 119.868 120.200 -0.009 0.000 7.465 40 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 40 E C -0.514 176.080 176.600 -0.009 0.000 0.900 40 E CA 1.030 57.424 56.400 -0.009 0.000 1.687 40 E CB -1.220 28.475 29.700 -0.007 0.000 0.893 40 E HN 0.794 nan 8.360 nan 0.000 0.267 41 K N 1.926 122.319 120.400 -0.011 0.000 2.763 41 K HA 0.300 4.620 4.320 -0.000 0.000 0.207 41 K C -1.514 175.078 176.600 -0.013 0.000 1.532 41 K CA 0.402 56.682 56.287 -0.011 0.000 1.059 41 K CB 0.061 32.554 32.500 -0.011 0.000 1.854 41 K HN 0.385 nan 8.250 nan 0.000 0.497 42 P HA 0.296 nan 4.420 nan 0.000 0.341 42 P C -0.254 177.035 177.300 -0.018 0.000 1.368 42 P CA -0.152 62.937 63.100 -0.018 0.000 0.835 42 P CB 0.149 31.834 31.700 -0.024 0.000 2.010 43 A N -1.019 121.789 122.820 -0.021 0.000 3.033 43 A HA 0.589 4.909 4.320 -0.000 0.000 0.223 43 A C 1.485 179.055 177.584 -0.022 0.000 1.797 43 A CA 0.369 52.394 52.037 -0.020 0.000 0.856 43 A CB -1.126 17.862 19.000 -0.021 0.000 1.798 43 A HN 0.643 nan 8.150 nan 0.000 0.629 44 A N -0.905 121.902 122.820 -0.022 0.000 2.734 44 A HA -0.167 4.153 4.320 -0.000 0.000 0.298 44 A C 1.210 178.777 177.584 -0.029 0.000 0.959 44 A CA 2.709 54.732 52.037 -0.024 0.000 1.202 44 A CB -1.354 17.632 19.000 -0.023 0.000 0.561 44 A HN 1.505 nan 8.150 nan 0.000 0.437 45 I N -3.704 116.845 120.570 -0.037 0.000 4.520 45 I HA 0.644 4.814 4.170 -0.000 0.000 0.203 45 I C 1.965 178.059 176.117 -0.037 0.000 1.086 45 I CA 0.350 61.630 61.300 -0.034 0.000 1.569 45 I CB 0.146 38.127 38.000 -0.032 0.000 1.336 45 I HN 0.650 nan 8.210 nan 0.000 0.429 46 A N -0.031 122.766 122.820 -0.039 0.000 1.978 46 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 46 A C 0.431 177.989 177.584 -0.044 0.000 1.170 46 A CA 1.469 53.484 52.037 -0.036 0.000 0.636 46 A CB -0.632 18.348 19.000 -0.034 0.000 0.810 46 A HN 0.681 nan 8.150 nan 0.000 0.448 47 E N -2.201 117.962 120.200 -0.063 0.000 2.252 47 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 47 E C -1.828 174.722 176.600 -0.084 0.000 1.352 47 E CA 0.930 57.280 56.400 -0.083 0.000 0.682 47 E CB -2.005 27.655 29.700 -0.066 0.000 1.142 47 E HN 0.622 nan 8.360 nan 0.000 0.367 48 P HA -0.057 nan 4.420 nan 0.000 0.237 48 P C 0.680 177.930 177.300 -0.084 0.000 1.178 48 P CA 1.158 64.217 63.100 -0.069 0.000 0.766 48 P CB 0.331 31.996 31.700 -0.059 0.000 0.876 49 K N -1.172 119.119 120.400 -0.181 0.000 1.950 49 K HA 0.483 4.803 4.320 -0.000 0.000 0.259 49 K C -0.041 176.477 176.600 -0.136 0.000 1.013 49 K CA -0.671 55.437 56.287 -0.298 0.000 1.147 49 K CB 0.211 32.196 32.500 -0.859 0.000 2.115 49 K HN -0.120 nan 8.250 nan 0.000 0.877 50 F N -1.034 118.873 119.950 -0.073 0.000 2.990 50 F HA 0.384 4.911 4.527 -0.000 0.000 0.357 50 F C 0.974 176.751 175.800 -0.038 0.000 1.395 50 F CA -2.056 55.931 58.000 -0.022 0.000 1.087 50 F CB -1.558 37.535 39.000 0.156 0.000 1.655 50 F HN 0.708 nan 8.300 nan 0.000 0.456 51 Y N 0.001 120.430 120.300 0.215 0.000 2.064 51 Y HA -0.013 4.537 4.550 -0.000 0.000 0.366 51 Y C -1.345 174.556 175.900 0.002 0.000 1.091 51 Y CA -0.494 57.595 58.100 -0.018 0.000 1.437 51 Y CB -2.911 35.444 38.460 -0.175 0.000 1.176 51 Y HN 0.691 nan 8.280 nan 0.000 0.848 52 P HA -0.077 nan 4.420 nan 0.000 0.299 52 P C -0.080 177.293 177.300 0.122 0.000 1.970 52 P CA 2.460 65.654 63.100 0.156 0.000 1.766 52 P CB -1.064 30.678 31.700 0.071 0.000 0.236 53 A N -1.490 121.375 122.820 0.075 0.000 6.500 53 A HA -0.269 4.051 4.320 -0.000 0.000 0.250 53 A C 1.427 179.038 177.584 0.046 0.000 2.143 53 A CA 1.828 53.898 52.037 0.056 0.000 0.705 53 A CB -1.815 17.218 19.000 0.055 0.000 1.015 53 A HN 0.673 nan 8.150 nan 0.000 0.374 54 D N -0.589 119.835 120.400 0.039 0.000 4.742 54 D HA -0.286 4.354 4.640 -0.000 0.000 0.284 54 D C 1.292 177.608 176.300 0.026 0.000 1.470 54 D CA 2.194 56.215 54.000 0.034 0.000 0.932 54 D CB -0.417 40.405 40.800 0.036 0.000 0.901 54 D HN 0.658 nan 8.370 nan 0.000 0.689 55 D N -0.385 120.029 120.400 0.023 0.000 2.123 55 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 55 D C 2.243 178.538 176.300 -0.007 0.000 0.992 55 D CA 0.832 54.836 54.000 0.007 0.000 0.833 55 D CB -0.028 40.772 40.800 -0.001 0.000 0.954 55 D HN 0.102 nan 8.370 nan 0.000 0.455 56 V N 1.605 121.513 119.914 -0.009 0.000 2.332 56 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 56 V C 2.437 178.521 176.094 -0.017 0.000 1.055 56 V CA 1.531 63.813 62.300 -0.030 0.000 1.038 56 V CB -0.338 31.470 31.823 -0.025 0.000 0.651 56 V HN 0.213 nan 8.190 nan 0.000 0.450 57 K N 0.298 120.698 120.400 -0.000 0.000 2.032 57 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 57 K C 0.068 176.669 176.600 0.001 0.000 1.048 57 K CA 1.861 58.150 56.287 0.004 0.000 0.927 57 K CB -1.664 30.844 32.500 0.014 0.000 0.712 57 K HN 0.488 nan 8.250 nan 0.000 0.441 58 P HA -0.147 nan 4.420 nan 0.000 0.216 58 P C 1.085 178.381 177.300 -0.006 0.000 1.153 58 P CA 1.437 64.536 63.100 -0.001 0.000 0.848 58 P CB -0.055 31.645 31.700 -0.000 0.000 0.787 59 R N 0.087 120.578 120.500 -0.015 0.000 2.083 59 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 59 R C 2.674 178.966 176.300 -0.013 0.000 1.137 59 R CA 2.518 58.606 56.100 -0.020 0.000 0.951 59 R CB -1.680 28.595 30.300 -0.042 0.000 0.851 59 R HN 0.366 nan 8.270 nan 0.000 0.434 60 T N -1.171 113.374 114.554 -0.016 0.000 2.684 60 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 60 T C 2.020 176.722 174.700 0.003 0.000 1.036 60 T CA 1.611 63.705 62.100 -0.011 0.000 1.148 60 T CB -0.756 68.102 68.868 -0.017 0.000 0.863 60 T HN 0.002 nan 8.240 nan 0.000 0.436 61 V N 2.713 122.629 119.914 0.004 0.000 2.287 61 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 61 V C 3.253 179.358 176.094 0.019 0.000 1.053 61 V CA 2.212 64.518 62.300 0.010 0.000 1.027 61 V CB -1.207 30.619 31.823 0.006 0.000 0.646 61 V HN 0.826 nan 8.190 nan 0.000 0.447 62 S N 1.202 116.909 115.700 0.013 0.000 2.359 62 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 62 S C 2.185 176.804 174.600 0.031 0.000 1.035 62 S CA 2.321 60.530 58.200 0.014 0.000 1.018 62 S CB -1.111 62.091 63.200 0.003 0.000 0.876 62 S HN 0.771 nan 8.310 nan 0.000 0.448 63 T N 0.151 114.732 114.554 0.045 0.000 2.759 63 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 63 T C 1.955 176.783 174.700 0.213 0.000 1.042 63 T CA 1.344 63.503 62.100 0.098 0.000 1.140 63 T CB -0.641 68.275 68.868 0.080 0.000 0.864 63 T HN 0.475 nan 8.240 nan 0.000 0.455 64 R N 1.533 122.119 120.500 0.142 0.000 2.091 64 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 64 R C 2.608 178.989 176.300 0.135 0.000 1.136 64 R CA 1.641 57.827 56.100 0.143 0.000 0.959 64 R CB -0.181 30.149 30.300 0.050 0.000 0.856 64 R HN 0.526 nan 8.270 nan 0.000 0.437 65 K N -0.083 120.361 120.400 0.073 0.000 2.074 65 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 65 K C -0.827 175.779 176.600 0.010 0.000 1.048 65 K CA 1.517 57.826 56.287 0.037 0.000 0.926 65 K CB -1.060 31.450 32.500 0.016 0.000 0.713 65 K HN 0.364 nan 8.250 nan 0.000 0.444 66 P HA -0.185 nan 4.420 nan 0.000 0.216 66 P C 0.958 178.196 177.300 -0.103 0.000 1.150 66 P CA 1.650 64.684 63.100 -0.110 0.000 0.837 66 P CB -0.085 31.486 31.700 -0.216 0.000 0.786 67 H N -0.290 118.774 119.070 -0.010 0.000 2.353 67 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 67 H C -1.042 174.281 175.328 -0.010 0.000 1.090 67 H CA 1.404 57.447 56.048 -0.009 0.000 1.327 67 H CB -1.638 28.121 29.762 -0.004 0.000 1.383 67 H HN 0.327 nan 8.280 nan 0.000 0.508 68 P HA 0.104 nan 4.420 nan 0.000 0.312 68 P C 0.550 177.857 177.300 0.012 0.000 1.307 68 P CA 0.732 63.857 63.100 0.043 0.000 0.738 68 P CB 0.765 32.484 31.700 0.032 0.000 1.422 69 T N -3.413 111.141 114.554 -0.001 0.000 13.606 69 T HA -0.215 4.135 4.350 -0.000 0.000 0.416 69 T C 1.390 176.073 174.700 -0.028 0.000 1.465 69 T CA 1.370 63.462 62.100 -0.014 0.000 2.387 69 T CB -2.026 66.832 68.868 -0.015 0.000 2.752 69 T HN 0.300 nan 8.240 nan 0.000 0.466 70 K N 1.488 121.861 120.400 -0.045 0.000 2.097 70 K HA 0.173 4.493 4.320 -0.000 0.000 0.206 70 K C 2.297 178.878 176.600 -0.032 0.000 1.049 70 K CA 1.684 57.939 56.287 -0.053 0.000 0.933 70 K CB -0.347 32.100 32.500 -0.089 0.000 0.717 70 K HN 0.504 nan 8.250 nan 0.000 0.442 71 L N 0.246 121.459 121.223 -0.016 0.000 2.093 71 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 71 L C 2.364 179.229 176.870 -0.010 0.000 1.085 71 L CA 1.067 55.903 54.840 -0.008 0.000 0.755 71 L CB -0.392 41.669 42.059 0.003 0.000 0.904 71 L HN 0.096 nan 8.230 nan 0.000 0.435 72 R N 0.332 120.825 120.500 -0.010 0.000 2.081 72 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 72 R C 2.704 178.997 176.300 -0.013 0.000 1.131 72 R CA 1.723 57.817 56.100 -0.010 0.000 0.960 72 R CB -0.540 29.755 30.300 -0.009 0.000 0.856 72 R HN 0.508 nan 8.270 nan 0.000 0.436 73 S N 0.312 116.002 115.700 -0.018 0.000 2.359 73 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 73 S C 2.056 176.645 174.600 -0.018 0.000 1.035 73 S CA 1.859 60.047 58.200 -0.019 0.000 1.018 73 S CB -0.602 62.583 63.200 -0.025 0.000 0.876 73 S HN 0.483 nan 8.310 nan 0.000 0.448 74 T N -0.515 114.027 114.554 -0.019 0.000 3.022 74 T HA 0.472 4.822 4.350 -0.000 0.000 0.250 74 T C 0.688 175.380 174.700 -0.013 0.000 1.060 74 T CA -0.095 61.993 62.100 -0.019 0.000 1.013 74 T CB -0.868 67.985 68.868 -0.025 0.000 0.982 74 T HN 0.528 nan 8.240 nan 0.000 0.508 75 I N 2.132 122.696 120.570 -0.010 0.000 8.648 75 I HA -0.221 3.949 4.170 -0.000 0.000 0.126 75 I C 0.288 176.403 176.117 -0.003 0.000 1.756 75 I CA 1.126 62.423 61.300 -0.006 0.000 2.176 75 I CB -1.429 36.569 38.000 -0.004 0.000 3.684 75 I HN 0.860 nan 8.210 nan 0.000 0.210 76 T N -0.263 114.289 114.554 -0.003 0.000 2.578 76 T HA 0.132 4.481 4.350 -0.000 0.000 0.195 76 T C -2.848 171.845 174.700 -0.012 0.000 2.123 76 T CA -0.541 61.558 62.100 -0.002 0.000 1.007 76 T CB -0.263 68.612 68.868 0.011 0.000 2.431 76 T HN 0.571 nan 8.240 nan 0.000 0.337 77 P HA 0.604 nan 4.420 nan 0.000 0.338 77 P C 0.712 177.999 177.300 -0.021 0.000 1.417 77 P CA 0.669 63.745 63.100 -0.039 0.000 0.868 77 P CB -0.163 31.506 31.700 -0.052 0.000 2.131 78 G N -1.371 107.412 108.800 -0.027 0.000 3.247 78 G HA2 0.505 4.465 3.960 -0.000 0.000 0.199 78 G HA3 0.505 4.465 3.960 -0.000 0.000 0.199 78 G C -0.702 174.224 174.900 0.044 0.000 1.172 78 G CA -0.115 44.990 45.100 0.009 0.000 0.844 78 G HN 0.563 nan 8.290 nan 0.000 0.619 79 T N -1.800 112.792 114.554 0.062 0.000 2.899 79 T HA 0.553 4.903 4.350 -0.000 0.000 0.295 79 T C -0.171 174.500 174.700 -0.048 0.000 1.033 79 T CA -0.377 61.736 62.100 0.023 0.000 1.084 79 T CB 1.486 70.385 68.868 0.053 0.000 0.979 79 T HN 0.407 nan 8.240 nan 0.000 0.532 80 V N 2.766 122.632 119.914 -0.080 0.000 2.815 80 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 80 V C -0.335 175.667 176.094 -0.153 0.000 1.064 80 V CA -1.050 61.181 62.300 -0.114 0.000 0.952 80 V CB 1.736 33.507 31.823 -0.087 0.000 1.020 80 V HN 0.805 nan 8.190 nan 0.000 0.439 81 L N 3.693 124.782 121.223 -0.222 0.000 2.393 81 L HA 0.628 4.968 4.340 -0.000 0.000 0.260 81 L C -0.982 175.775 176.870 -0.189 0.000 1.002 81 L CA -0.445 54.238 54.840 -0.262 0.000 0.818 81 L CB 2.283 44.004 42.059 -0.565 0.000 1.369 81 L HN 0.427 nan 8.230 nan 0.000 0.412 82 I N 2.362 122.851 120.570 -0.135 0.000 2.689 82 I HA 0.324 4.494 4.170 -0.000 0.000 0.299 82 I C -0.194 175.898 176.117 -0.041 0.000 1.059 82 I CA -0.701 60.557 61.300 -0.071 0.000 1.055 82 I CB 2.718 40.681 38.000 -0.061 0.000 1.243 82 I HN 0.370 nan 8.210 nan 0.000 0.425 83 L N 6.144 127.359 121.223 -0.013 0.000 2.456 83 L HA 0.140 4.480 4.340 -0.000 0.000 0.277 83 L C 1.344 178.280 176.870 0.109 0.000 1.124 83 L CA -0.036 54.802 54.840 -0.004 0.000 0.880 83 L CB 0.639 42.626 42.059 -0.120 0.000 1.192 83 L HN 0.580 nan 8.230 nan 0.000 0.463 84 L N 3.285 124.591 121.223 0.138 0.000 2.056 84 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 84 L C 1.209 178.280 176.870 0.335 0.000 1.078 84 L CA 0.960 55.985 54.840 0.308 0.000 0.749 84 L CB -0.269 41.939 42.059 0.249 0.000 0.901 84 L HN 0.715 nan 8.230 nan 0.000 0.433 85 A N -1.432 121.451 122.820 0.104 0.000 2.387 85 A HA 0.704 5.024 4.320 -0.000 0.000 0.298 85 A C 0.415 177.807 177.584 -0.321 0.000 1.165 85 A CA 0.153 52.183 52.037 -0.012 0.000 0.814 85 A CB 1.227 20.314 19.000 0.144 0.000 1.357 85 A HN 0.325 nan 8.150 nan 0.000 0.443 86 G N -0.048 108.531 108.800 -0.368 0.000 2.826 86 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.233 86 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.233 86 G C 0.191 174.770 174.900 -0.536 0.000 1.296 86 G CA 0.163 44.922 45.100 -0.569 0.000 1.001 86 G HN 0.924 nan 8.290 nan 0.000 0.576 87 R N 0.997 121.210 120.500 -0.478 0.000 2.234 87 R HA 0.480 4.820 4.340 -0.000 0.000 0.324 87 R C 1.633 177.609 176.300 -0.540 0.000 1.054 87 R CA -0.240 55.580 56.100 -0.466 0.000 0.912 87 R CB 0.105 30.253 30.300 -0.253 0.000 1.030 87 R HN 0.541 nan 8.270 nan 0.000 0.455 88 Y N 2.508 122.616 120.300 -0.321 0.000 1.929 88 Y HA -0.399 4.151 4.550 -0.000 0.000 0.247 88 Y C 1.470 176.790 175.900 -0.967 0.000 1.176 88 Y CA 1.948 59.701 58.100 -0.579 0.000 1.075 88 Y CB -0.499 37.734 38.460 -0.377 0.000 0.907 88 Y HN 0.519 nan 8.280 nan 0.000 0.499 89 M N -1.852 117.533 119.600 -0.358 0.000 2.116 89 M HA 0.382 4.862 4.480 -0.000 0.000 0.235 89 M C 1.321 177.556 176.300 -0.109 0.000 1.193 89 M CA 0.762 55.953 55.300 -0.182 0.000 0.959 89 M CB 0.882 33.476 32.600 -0.011 0.000 1.313 89 M HN 0.462 nan 8.290 nan 0.000 0.530 90 G N -0.532 108.268 108.800 -0.000 0.000 2.684 90 G HA2 0.125 4.085 3.960 -0.000 0.000 0.107 90 G HA3 0.125 4.085 3.960 -0.000 0.000 0.107 90 G C -1.033 173.869 174.900 0.003 0.000 1.201 90 G CA -0.516 44.567 45.100 -0.028 0.000 1.113 90 G HN 0.510 nan 8.290 nan 0.000 0.356 91 K N -0.319 120.080 120.400 -0.003 0.000 2.507 91 K HA 0.689 5.009 4.320 -0.000 0.000 0.284 91 K C -1.265 175.331 176.600 -0.007 0.000 1.038 91 K CA -0.846 55.443 56.287 0.004 0.000 0.903 91 K CB 2.260 34.763 32.500 0.005 0.000 1.531 91 K HN 0.445 nan 8.250 nan 0.000 0.430 92 R N 0.606 121.097 120.500 -0.016 0.000 2.740 92 R HA 0.665 5.005 4.340 -0.000 0.000 0.282 92 R C -0.897 175.369 176.300 -0.056 0.000 0.969 92 R CA -0.747 55.329 56.100 -0.041 0.000 0.918 92 R CB 1.843 32.120 30.300 -0.038 0.000 1.175 92 R HN 0.541 nan 8.270 nan 0.000 0.464 93 V N -0.438 119.417 119.914 -0.098 0.000 3.159 93 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 93 V C -1.029 174.958 176.094 -0.178 0.000 1.190 93 V CA -0.877 61.356 62.300 -0.112 0.000 1.037 93 V CB 2.146 33.904 31.823 -0.110 0.000 1.060 93 V HN 0.416 nan 8.190 nan 0.000 0.437 94 V N 1.011 120.836 119.914 -0.149 0.000 2.789 94 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 94 V C -1.132 174.921 176.094 -0.068 0.000 1.073 94 V CA -0.323 61.899 62.300 -0.131 0.000 0.921 94 V CB 1.978 33.773 31.823 -0.046 0.000 1.009 94 V HN 0.748 nan 8.190 nan 0.000 0.426 95 F N 4.057 124.005 119.950 -0.002 0.000 2.368 95 F HA 0.447 4.974 4.527 0.000 0.000 0.362 95 F C 1.082 176.884 175.800 0.003 0.000 1.137 95 F CA -0.584 57.416 58.000 0.001 0.000 1.161 95 F CB 0.520 39.519 39.000 -0.000 0.000 1.265 95 F HN 0.321 nan 8.300 nan 0.000 0.530 96 L N 1.528 122.872 121.223 0.202 0.000 2.102 96 L HA 0.107 4.447 4.340 -0.000 0.000 0.202 96 L C 0.821 177.749 176.870 0.096 0.000 1.076 96 L CA 0.972 55.884 54.840 0.119 0.000 0.761 96 L CB -0.084 42.020 42.059 0.075 0.000 0.921 96 L HN 0.345 nan 8.230 nan 0.000 0.444 97 K N -0.303 120.147 120.400 0.084 0.000 2.469 97 K HA 0.349 4.669 4.320 -0.000 0.000 0.254 97 K C -1.078 175.507 176.600 -0.026 0.000 0.939 97 K CA -0.584 55.719 56.287 0.026 0.000 0.812 97 K CB 2.301 34.812 32.500 0.018 0.000 1.301 97 K HN -0.089 nan 8.250 nan 0.000 0.433 98 Q N 3.347 123.118 119.800 -0.048 0.000 2.325 98 Q HA 0.227 4.567 4.340 -0.000 0.000 0.262 98 Q C 0.768 176.741 176.000 -0.044 0.000 0.968 98 Q CA -0.224 55.532 55.803 -0.078 0.000 0.877 98 Q CB 1.590 30.277 28.738 -0.086 0.000 1.253 98 Q HN 0.582 nan 8.270 nan 0.000 0.448 99 L N 0.805 122.005 121.223 -0.039 0.000 2.141 99 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 99 L C 0.687 177.535 176.870 -0.037 0.000 1.094 99 L CA 1.479 56.302 54.840 -0.028 0.000 0.763 99 L CB -0.155 41.892 42.059 -0.021 0.000 0.908 99 L HN 0.604 nan 8.230 nan 0.000 0.437 100 Q N -1.812 117.955 119.800 -0.055 0.000 2.782 100 Q HA 0.238 4.578 4.340 -0.000 0.000 0.308 100 Q C -0.726 175.218 176.000 -0.094 0.000 0.883 100 Q CA -0.611 55.155 55.803 -0.062 0.000 0.755 100 Q CB 1.545 30.251 28.738 -0.053 0.000 1.454 100 Q HN 0.086 nan 8.270 nan 0.000 0.452 101 S N -0.610 115.031 115.700 -0.099 0.000 2.562 101 S HA 0.470 4.940 4.470 -0.000 0.000 0.281 101 S C 1.005 175.547 174.600 -0.097 0.000 1.333 101 S CA 0.967 59.095 58.200 -0.121 0.000 1.052 101 S CB 0.498 63.627 63.200 -0.118 0.000 0.884 101 S HN 1.133 nan 8.310 nan 0.000 0.506 102 G N 3.235 111.968 108.800 -0.111 0.000 3.909 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 102 G C 0.036 174.895 174.900 -0.070 0.000 1.404 102 G CA 0.107 45.159 45.100 -0.079 0.000 0.905 102 G HN 0.917 nan 8.290 nan 0.000 0.589 103 L N 1.903 123.090 121.223 -0.061 0.000 2.385 103 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 103 L C 0.074 176.907 176.870 -0.062 0.000 1.106 103 L CA -0.119 54.694 54.840 -0.044 0.000 0.856 103 L CB 0.574 42.614 42.059 -0.031 0.000 1.186 103 L HN 0.333 nan 8.230 nan 0.000 0.453 104 L N 4.874 126.072 121.223 -0.041 0.000 2.371 104 L HA 0.575 4.915 4.340 -0.000 0.000 0.262 104 L C -0.703 176.199 176.870 0.053 0.000 1.006 104 L CA -0.753 54.059 54.840 -0.047 0.000 0.818 104 L CB 2.281 44.245 42.059 -0.158 0.000 1.354 104 L HN 0.404 nan 8.230 nan 0.000 0.415 105 L N 2.359 123.633 121.223 0.085 0.000 2.287 105 L HA 0.723 5.063 4.340 -0.000 0.000 0.287 105 L C -0.551 176.433 176.870 0.189 0.000 1.022 105 L CA -0.678 54.227 54.840 0.109 0.000 0.814 105 L CB 1.034 43.128 42.059 0.059 0.000 1.217 105 L HN 0.460 nan 8.230 nan 0.000 0.420 106 I N 0.473 121.138 120.570 0.159 0.000 2.530 106 I HA 0.852 5.022 4.170 -0.000 0.000 0.297 106 I C 0.110 176.261 176.117 0.056 0.000 1.011 106 I CA -0.387 60.983 61.300 0.115 0.000 1.107 106 I CB 2.156 40.215 38.000 0.097 0.000 1.285 106 I HN 0.713 nan 8.210 nan 0.000 0.436 107 T N 1.336 115.902 114.554 0.020 0.000 2.907 107 T HA 0.976 5.326 4.350 -0.000 0.000 0.290 107 T C -0.123 174.583 174.700 0.010 0.000 1.066 107 T CA -0.351 61.758 62.100 0.015 0.000 1.012 107 T CB 2.017 70.887 68.868 0.003 0.000 1.184 107 T HN 1.197 nan 8.240 nan 0.000 0.522 108 G N 0.207 109.012 108.800 0.008 0.000 2.450 108 G HA2 0.669 4.629 3.960 -0.000 0.000 0.273 108 G HA3 0.669 4.629 3.960 -0.000 0.000 0.273 108 G C -3.359 171.511 174.900 -0.050 0.000 1.221 108 G CA -0.842 44.261 45.100 0.004 0.000 0.900 108 G HN 0.777 nan 8.290 nan 0.000 0.483 109 P HA 0.552 nan 4.420 nan 0.000 0.290 109 P C -0.974 176.314 177.300 -0.020 0.000 1.283 109 P CA -0.568 62.498 63.100 -0.058 0.000 0.869 109 P CB 1.075 32.836 31.700 0.102 0.000 1.100 110 F N -0.963 119.039 119.950 0.086 0.000 2.790 110 F HA 0.366 4.893 4.527 -0.000 0.000 0.347 110 F C 1.518 177.351 175.800 0.056 0.000 1.252 110 F CA -0.805 57.234 58.000 0.065 0.000 1.109 110 F CB -0.364 38.666 39.000 0.052 0.000 1.205 110 F HN 0.087 nan 8.300 nan 0.000 0.510 111 K N 1.553 122.044 120.400 0.152 0.000 2.032 111 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 111 K C 1.255 177.936 176.600 0.134 0.000 1.048 111 K CA 2.144 58.518 56.287 0.145 0.000 0.927 111 K CB -0.274 32.251 32.500 0.041 0.000 0.712 111 K HN 0.494 nan 8.250 nan 0.000 0.441 112 I N 1.469 122.091 120.570 0.087 0.000 2.623 112 I HA -0.174 3.996 4.170 -0.000 0.000 0.214 112 I C 1.722 177.890 176.117 0.086 0.000 1.055 112 I CA 1.354 62.699 61.300 0.075 0.000 1.386 112 I CB -0.671 37.355 38.000 0.043 0.000 1.217 112 I HN 0.164 nan 8.210 nan 0.000 0.405 113 N N 0.068 118.809 118.700 0.069 0.000 2.216 113 N HA 0.112 4.852 4.740 -0.000 0.000 0.183 113 N C 0.912 176.461 175.510 0.066 0.000 1.017 113 N CA 1.081 54.163 53.050 0.054 0.000 0.861 113 N CB -0.020 38.493 38.487 0.042 0.000 0.986 113 N HN 0.706 nan 8.380 nan 0.000 0.428 114 G N -0.469 108.403 108.800 0.120 0.000 2.488 114 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.237 114 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.237 114 G C -0.912 174.077 174.900 0.149 0.000 1.209 114 G CA -0.329 44.886 45.100 0.192 0.000 0.929 114 G HN 0.407 nan 8.290 nan 0.000 0.578 115 V N 1.732 121.741 119.914 0.158 0.000 2.848 115 V HA 0.451 4.571 4.120 -0.000 0.000 0.252 115 V C -1.644 174.546 176.094 0.160 0.000 1.760 115 V CA -0.054 62.340 62.300 0.158 0.000 0.901 115 V CB 1.941 33.867 31.823 0.173 0.000 1.324 115 V HN 1.034 nan 8.190 nan 0.000 0.464 116 P HA 0.536 nan 4.420 nan 0.000 0.262 116 P C -0.223 177.151 177.300 0.123 0.000 1.339 116 P CA 0.216 63.356 63.100 0.066 0.000 0.706 116 P CB 0.816 32.533 31.700 0.028 0.000 1.424 117 I N -3.371 117.252 120.570 0.087 0.000 3.112 117 I HA -0.045 4.125 4.170 -0.000 0.000 0.311 117 I C -0.615 175.536 176.117 0.058 0.000 3.009 117 I CA -0.379 60.969 61.300 0.080 0.000 1.129 117 I CB 0.127 38.189 38.000 0.104 0.000 2.762 117 I HN 0.284 nan 8.210 nan 0.000 0.678 118 R N 4.467 125.002 120.500 0.058 0.000 2.771 118 R HA 0.757 5.097 4.340 -0.000 0.000 0.274 118 R C -1.191 175.143 176.300 0.056 0.000 0.987 118 R CA -1.178 54.954 56.100 0.053 0.000 0.908 118 R CB 2.508 32.847 30.300 0.065 0.000 1.213 118 R HN 0.420 nan 8.270 nan 0.000 0.468 119 R N 1.209 121.734 120.500 0.043 0.000 2.393 119 R HA 0.522 4.862 4.340 -0.000 0.000 0.310 119 R C -0.499 175.822 176.300 0.034 0.000 0.968 119 R CA -0.766 55.358 56.100 0.040 0.000 0.867 119 R CB 1.793 32.106 30.300 0.023 0.000 1.124 119 R HN 0.446 nan 8.270 nan 0.000 0.450 120 V N -0.676 119.262 119.914 0.040 0.000 3.130 120 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 120 V C -0.286 175.815 176.094 0.012 0.000 1.158 120 V CA -1.065 61.252 62.300 0.028 0.000 1.029 120 V CB 2.347 34.199 31.823 0.047 0.000 1.057 120 V HN 0.664 nan 8.190 nan 0.000 0.436 121 N N 0.511 119.207 118.700 -0.005 0.000 2.251 121 N HA 0.300 5.040 4.740 -0.000 0.000 0.217 121 N C 0.331 175.830 175.510 -0.018 0.000 1.124 121 N CA 0.828 53.867 53.050 -0.018 0.000 0.843 121 N CB 0.099 38.571 38.487 -0.025 0.000 1.024 121 N HN 0.970 nan 8.380 nan 0.000 0.501 122 Q N -3.371 116.430 119.800 0.002 0.000 5.581 122 Q HA 0.186 4.526 4.340 -0.000 0.000 0.306 122 Q C 1.379 177.382 176.000 0.004 0.000 0.743 122 Q CA 0.072 55.871 55.803 -0.007 0.000 0.721 122 Q CB -0.848 27.858 28.738 -0.053 0.000 0.641 122 Q HN -0.094 nan 8.270 nan 0.000 0.632 123 A N 0.432 123.209 122.820 -0.072 0.000 1.702 123 A HA -0.274 4.046 4.320 -0.000 0.000 0.310 123 A C 0.457 177.853 177.584 -0.312 0.000 3.541 123 A CA 2.863 54.745 52.037 -0.258 0.000 0.865 123 A CB -1.265 17.662 19.000 -0.122 0.000 0.780 123 A HN 0.844 nan 8.150 nan 0.000 0.575 124 Y N -2.769 117.541 120.300 0.016 0.000 2.782 124 Y HA 0.436 4.986 4.550 -0.000 0.000 0.264 124 Y C -0.798 175.107 175.900 0.008 0.000 1.020 124 Y CA -0.290 57.813 58.100 0.005 0.000 1.223 124 Y CB 0.785 39.243 38.460 -0.003 0.000 1.137 124 Y HN 0.465 nan 8.280 nan 0.000 0.560 125 V N 0.774 120.776 119.914 0.147 0.000 2.612 125 V HA 0.632 4.752 4.120 -0.000 0.000 0.301 125 V C -0.377 175.752 176.094 0.058 0.000 1.059 125 V CA -0.972 61.378 62.300 0.083 0.000 0.886 125 V CB 2.479 34.363 31.823 0.102 0.000 1.007 125 V HN 0.343 nan 8.190 nan 0.000 0.426 126 I N 3.199 123.766 120.570 -0.006 0.000 2.509 126 I HA 0.791 4.961 4.170 -0.000 0.000 0.293 126 I C 0.787 176.879 176.117 -0.042 0.000 1.020 126 I CA -0.641 60.639 61.300 -0.033 0.000 1.088 126 I CB 2.182 40.108 38.000 -0.123 0.000 1.267 126 I HN 0.872 nan 8.210 nan 0.000 0.430 127 A N 3.628 126.439 122.820 -0.015 0.000 2.327 127 A HA 0.479 4.799 4.320 -0.000 0.000 0.255 127 A C 0.879 178.439 177.584 -0.040 0.000 1.099 127 A CA 0.425 52.444 52.037 -0.030 0.000 0.801 127 A CB 0.343 19.353 19.000 0.017 0.000 1.062 127 A HN 0.846 nan 8.150 nan 0.000 0.496 128 T N -3.376 111.146 114.554 -0.054 0.000 3.480 128 T HA 0.329 4.679 4.350 -0.000 0.000 0.229 128 T C 1.153 175.819 174.700 -0.057 0.000 0.944 128 T CA 1.205 63.267 62.100 -0.063 0.000 1.388 128 T CB 0.152 68.972 68.868 -0.081 0.000 1.180 128 T HN 1.277 nan 8.240 nan 0.000 0.414 129 S N 0.223 115.880 115.700 -0.071 0.000 2.079 129 S HA 0.190 4.660 4.470 -0.000 0.000 0.237 129 S C 0.222 174.754 174.600 -0.114 0.000 0.900 129 S CA 0.376 58.531 58.200 -0.075 0.000 1.599 129 S CB -0.478 62.683 63.200 -0.066 0.000 1.167 129 S HN 1.004 nan 8.310 nan 0.000 0.551 130 T N 1.548 116.017 114.554 -0.143 0.000 2.904 130 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 130 T C -0.472 174.072 174.700 -0.260 0.000 1.018 130 T CA -0.366 61.585 62.100 -0.248 0.000 1.075 130 T CB 1.417 70.148 68.868 -0.229 0.000 0.986 130 T HN 0.283 nan 8.240 nan 0.000 0.523 131 K N 0.949 121.091 120.400 -0.431 0.000 2.435 131 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 131 K C -0.805 175.526 176.600 -0.448 0.000 0.954 131 K CA -0.999 55.101 56.287 -0.312 0.000 0.820 131 K CB 2.531 34.911 32.500 -0.200 0.000 1.292 131 K HN 0.422 nan 8.250 nan 0.000 0.436 132 V N 0.016 119.844 119.914 -0.142 0.000 3.707 132 V HA 0.352 4.472 4.120 -0.000 0.000 0.293 132 V C -0.992 175.114 176.094 0.020 0.000 1.307 132 V CA -0.749 61.580 62.300 0.048 0.000 0.971 132 V CB 1.614 33.492 31.823 0.091 0.000 1.263 132 V HN 0.744 nan 8.190 nan 0.000 0.473 133 D N 0.505 120.892 120.400 -0.021 0.000 2.443 133 D HA 0.668 5.308 4.640 -0.000 0.000 0.281 133 D C -0.845 175.283 176.300 -0.288 0.000 1.210 133 D CA 0.124 54.004 54.000 -0.200 0.000 0.875 133 D CB 0.530 41.196 40.800 -0.223 0.000 1.125 133 D HN 0.375 nan 8.370 nan 0.000 0.503 134 I N -0.614 119.856 120.570 -0.167 0.000 3.264 134 I HA 0.364 4.534 4.170 -0.000 0.000 0.315 134 I C 1.153 177.374 176.117 0.173 0.000 1.154 134 I CA -0.847 60.412 61.300 -0.068 0.000 0.962 134 I CB 1.987 40.002 38.000 0.024 0.000 1.265 134 I HN 0.102 nan 8.210 nan 0.000 0.463 135 S N 0.873 116.766 115.700 0.322 0.000 2.297 135 S HA 0.261 4.731 4.470 -0.000 0.000 0.200 135 S C 0.362 175.023 174.600 0.102 0.000 1.011 135 S CA 0.327 58.629 58.200 0.169 0.000 0.938 135 S CB -0.003 63.230 63.200 0.055 0.000 0.924 135 S HN 0.612 nan 8.310 nan 0.000 0.504 136 K N 0.570 121.011 120.400 0.069 0.000 2.745 136 K HA 0.561 4.881 4.320 -0.000 0.000 0.293 136 K C -2.133 174.483 176.600 0.027 0.000 1.271 136 K CA -0.058 56.252 56.287 0.039 0.000 1.060 136 K CB 1.755 34.214 32.500 -0.069 0.000 1.394 136 K HN 0.266 nan 8.250 nan 0.000 0.537 137 V N 1.669 121.616 119.914 0.056 0.000 2.901 137 V HA 0.302 4.422 4.120 -0.000 0.000 0.257 137 V C -1.163 174.967 176.094 0.061 0.000 1.709 137 V CA -0.902 61.428 62.300 0.050 0.000 0.926 137 V CB 2.373 34.226 31.823 0.051 0.000 1.291 137 V HN 0.945 nan 8.190 nan 0.000 0.460 138 N N 1.148 119.883 118.700 0.058 0.000 3.267 138 N HA 0.748 5.488 4.740 -0.000 0.000 0.355 138 N C -0.747 174.802 175.510 0.065 0.000 1.328 138 N CA -0.069 53.019 53.050 0.063 0.000 0.849 138 N CB 0.970 39.498 38.487 0.068 0.000 1.999 138 N HN 1.023 nan 8.380 nan 0.000 0.396 139 V N -2.882 117.079 119.914 0.077 0.000 0.689 139 V HA -0.073 4.047 4.120 -0.000 0.000 0.092 139 V C 0.622 176.742 176.094 0.044 0.000 0.872 139 V CA 0.318 62.646 62.300 0.047 0.000 3.116 139 V CB -1.808 30.022 31.823 0.012 0.000 0.245 139 V HN 0.969 nan 8.190 nan 0.000 0.187 140 Q N 1.526 121.321 119.800 -0.009 0.000 2.398 140 Q HA -0.299 4.041 4.340 -0.000 0.000 0.434 140 Q C -0.026 175.755 176.000 -0.366 0.000 0.559 140 Q CA 2.933 58.656 55.803 -0.133 0.000 0.984 140 Q CB -0.919 27.806 28.738 -0.022 0.000 2.232 140 Q HN 0.933 nan 8.270 nan 0.000 0.978 141 K N -0.907 118.888 120.400 -1.008 0.000 2.616 141 K HA 0.559 4.879 4.320 -0.000 0.000 0.255 141 K C -1.542 174.282 176.600 -1.294 0.000 0.995 141 K CA -0.230 55.669 56.287 -0.646 0.000 0.860 141 K CB 1.164 33.546 32.500 -0.197 0.000 1.264 141 K HN 0.180 nan 8.250 nan 0.000 0.451 142 F N 0.634 120.496 119.950 -0.147 0.000 2.662 142 F HA 0.508 5.035 4.527 -0.000 0.000 0.312 142 F C 0.131 175.779 175.800 -0.254 0.000 1.113 142 F CA -0.642 57.186 58.000 -0.287 0.000 0.951 142 F CB 2.068 41.001 39.000 -0.112 0.000 1.344 142 F HN 0.605 nan 8.300 nan 0.000 0.462 143 D N -0.321 120.032 120.400 -0.079 0.000 4.734 143 D HA 0.232 4.872 4.640 -0.000 0.000 0.349 143 D C -0.853 175.474 176.300 0.045 0.000 1.733 143 D CA 0.785 54.795 54.000 0.016 0.000 0.993 143 D CB 0.329 41.135 40.800 0.010 0.000 1.508 143 D HN 0.562 nan 8.370 nan 0.000 0.671 144 D N -1.784 118.715 120.400 0.165 0.000 4.339 144 D HA -0.134 4.506 4.640 -0.000 0.000 0.142 144 D C 0.878 177.107 176.300 -0.118 0.000 0.400 144 D CA 1.005 55.030 54.000 0.042 0.000 0.605 144 D CB -1.005 39.760 40.800 -0.059 0.000 1.628 144 D HN 0.285 nan 8.370 nan 0.000 0.161 145 K N -0.404 119.680 120.400 -0.526 0.000 2.001 145 K HA 0.125 4.445 4.320 -0.000 0.000 0.208 145 K C 1.281 177.466 176.600 -0.692 0.000 1.048 145 K CA 1.787 57.626 56.287 -0.746 0.000 0.932 145 K CB -0.400 31.524 32.500 -0.961 0.000 0.715 145 K HN 0.302 nan 8.250 nan 0.000 0.437 146 Y N -1.763 117.968 120.300 -0.949 0.000 2.500 146 Y HA 0.230 4.779 4.550 -0.000 0.000 0.246 146 Y C 0.334 176.202 175.900 -0.053 0.000 1.146 146 Y CA -0.648 57.221 58.100 -0.384 0.000 1.230 146 Y CB 0.662 38.958 38.460 -0.273 0.000 1.214 146 Y HN -0.070 nan 8.280 nan 0.000 0.526 147 F N -1.453 118.572 119.950 0.124 0.000 2.693 147 F HA 0.352 4.879 4.527 -0.000 0.000 0.303 147 F C 1.928 177.762 175.800 0.057 0.000 1.097 147 F CA -0.136 57.914 58.000 0.084 0.000 1.330 147 F CB -0.752 38.276 39.000 0.047 0.000 1.067 147 F HN 0.035 nan 8.300 nan 0.000 0.565 148 A N 0.617 123.570 122.820 0.222 0.000 1.873 148 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 148 A C 2.430 180.087 177.584 0.122 0.000 1.186 148 A CA 1.286 53.411 52.037 0.146 0.000 0.616 148 A CB -0.348 18.720 19.000 0.114 0.000 0.823 148 A HN 0.276 nan 8.150 nan 0.000 0.442 149 R N -0.763 119.813 120.500 0.127 0.000 2.062 149 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 149 R C 2.273 178.629 176.300 0.094 0.000 1.136 149 R CA 1.224 57.379 56.100 0.091 0.000 0.948 149 R CB -0.338 30.002 30.300 0.068 0.000 0.845 149 R HN 0.447 nan 8.270 nan 0.000 0.430 150 E N 1.343 121.644 120.200 0.169 0.000 2.051 150 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 150 E C 1.851 178.501 176.600 0.084 0.000 0.991 150 E CA 1.433 57.928 56.400 0.159 0.000 0.799 150 E CB 0.079 29.957 29.700 0.296 0.000 0.748 150 E HN 0.251 nan 8.360 nan 0.000 0.449 151 K N 0.517 120.964 120.400 0.077 0.000 2.103 151 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 151 K C 2.161 178.770 176.600 0.015 0.000 1.048 151 K CA 1.526 57.815 56.287 0.003 0.000 0.930 151 K CB -0.037 32.446 32.500 -0.029 0.000 0.716 151 K HN -0.048 nan 8.250 nan 0.000 0.444 152 K N 0.190 120.613 120.400 0.039 0.000 2.057 152 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 152 K C 2.328 178.944 176.600 0.027 0.000 1.050 152 K CA 1.897 58.204 56.287 0.032 0.000 0.935 152 K CB -0.773 31.747 32.500 0.033 0.000 0.715 152 K HN 0.299 nan 8.250 nan 0.000 0.439 153 T N -0.236 114.334 114.554 0.026 0.000 2.746 153 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 153 T C 1.970 176.680 174.700 0.016 0.000 1.039 153 T CA 1.073 63.184 62.100 0.018 0.000 1.142 153 T CB -0.200 68.671 68.868 0.006 0.000 0.866 153 T HN 0.114 nan 8.240 nan 0.000 0.444 154 R N 1.153 121.661 120.500 0.014 0.000 2.091 154 R HA 0.069 4.409 4.340 -0.000 0.000 0.238 154 R C 3.066 179.368 176.300 0.003 0.000 1.136 154 R CA 1.405 57.508 56.100 0.005 0.000 0.959 154 R CB -0.871 29.425 30.300 -0.006 0.000 0.856 154 R HN 0.569 nan 8.270 nan 0.000 0.437 155 A N 1.703 124.526 122.820 0.006 0.000 1.873 155 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 155 A C 1.919 179.523 177.584 0.032 0.000 1.193 155 A CA 1.515 53.559 52.037 0.012 0.000 0.629 155 A CB -0.347 18.663 19.000 0.017 0.000 0.826 155 A HN 0.121 nan 8.150 nan 0.000 0.447 156 K N -0.054 120.369 120.400 0.039 0.000 2.032 156 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 156 K C 2.014 178.643 176.600 0.049 0.000 1.048 156 K CA 1.924 58.243 56.287 0.054 0.000 0.927 156 K CB -0.360 32.164 32.500 0.040 0.000 0.712 156 K HN 0.553 nan 8.250 nan 0.000 0.441 157 K N 0.236 120.652 120.400 0.027 0.000 2.032 157 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 157 K C 2.286 178.890 176.600 0.006 0.000 1.048 157 K CA 2.111 58.409 56.287 0.018 0.000 0.927 157 K CB -0.407 32.099 32.500 0.011 0.000 0.712 157 K HN 0.258 nan 8.250 nan 0.000 0.441 158 T N 0.648 115.199 114.554 -0.006 0.000 2.708 158 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 158 T C 1.654 176.314 174.700 -0.066 0.000 1.037 158 T CA 1.420 63.496 62.100 -0.040 0.000 1.146 158 T CB -0.381 68.457 68.868 -0.049 0.000 0.865 158 T HN 0.289 nan 8.240 nan 0.000 0.435 159 E N 1.326 121.530 120.200 0.006 0.000 2.085 159 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 159 E C 2.610 179.280 176.600 0.117 0.000 0.994 159 E CA 1.019 57.474 56.400 0.091 0.000 0.801 159 E CB -0.652 29.255 29.700 0.345 0.000 0.743 159 E HN 0.619 nan 8.360 nan 0.000 0.453 160 G N 1.155 110.025 108.800 0.117 0.000 2.459 160 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 160 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 160 G C 1.305 176.211 174.900 0.010 0.000 1.183 160 G CA 0.935 46.091 45.100 0.094 0.000 0.776 160 G HN 0.211 nan 8.290 nan 0.000 0.552 161 E N 0.032 120.212 120.200 -0.034 0.000 2.058 161 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 161 E C 2.606 179.134 176.600 -0.120 0.000 0.997 161 E CA 0.779 57.142 56.400 -0.061 0.000 0.801 161 E CB -0.216 29.453 29.700 -0.052 0.000 0.746 161 E HN 0.403 nan 8.360 nan 0.000 0.450 162 L N -0.145 120.940 121.223 -0.230 0.000 2.017 162 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 162 L C 2.308 178.872 176.870 -0.509 0.000 1.073 162 L CA 1.006 55.609 54.840 -0.396 0.000 0.745 162 L CB -0.465 41.261 42.059 -0.556 0.000 0.894 162 L HN 0.114 nan 8.230 nan 0.000 0.432 163 F N 0.493 120.460 119.950 0.029 0.000 2.091 163 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 163 F C 2.696 178.499 175.800 0.005 0.000 1.103 163 F CA 1.177 59.194 58.000 0.028 0.000 1.228 163 F CB -0.746 38.280 39.000 0.043 0.000 0.984 163 F HN 0.089 nan 8.300 nan 0.000 0.477 164 E N 0.305 120.530 120.200 0.041 0.000 2.038 164 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 164 E C 2.428 179.011 176.600 -0.028 0.000 1.000 164 E CA 1.757 58.165 56.400 0.013 0.000 0.803 164 E CB -1.270 28.433 29.700 0.005 0.000 0.750 164 E HN 0.464 nan 8.360 nan 0.000 0.448 165 S N 1.226 116.886 115.700 -0.065 0.000 2.370 165 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 165 S C 1.847 176.384 174.600 -0.106 0.000 1.033 165 S CA 1.550 59.704 58.200 -0.076 0.000 1.011 165 S CB -0.319 62.837 63.200 -0.073 0.000 0.852 165 S HN 0.113 nan 8.310 nan 0.000 0.457 166 D N 1.444 121.776 120.400 -0.112 0.000 2.123 166 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 166 D C 2.000 178.243 176.300 -0.095 0.000 0.992 166 D CA 1.175 55.094 54.000 -0.136 0.000 0.833 166 D CB -0.125 40.718 40.800 0.073 0.000 0.954 166 D HN 0.519 nan 8.370 nan 0.000 0.455 167 K N 0.297 120.690 120.400 -0.012 0.000 2.032 167 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 167 K C 2.071 178.638 176.600 -0.055 0.000 1.048 167 K CA 1.031 57.304 56.287 -0.023 0.000 0.927 167 K CB 0.083 32.585 32.500 0.004 0.000 0.712 167 K HN 0.091 nan 8.250 nan 0.000 0.441 168 E N 0.368 120.534 120.200 -0.058 0.000 2.051 168 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 168 E C 1.978 178.529 176.600 -0.082 0.000 0.991 168 E CA 1.411 57.776 56.400 -0.058 0.000 0.799 168 E CB -0.290 29.384 29.700 -0.045 0.000 0.748 168 E HN 0.334 nan 8.360 nan 0.000 0.449 169 A N 1.518 124.260 122.820 -0.131 0.000 1.843 169 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 169 A C 1.810 179.270 177.584 -0.207 0.000 1.202 169 A CA 1.528 53.467 52.037 -0.164 0.000 0.607 169 A CB -1.009 17.854 19.000 -0.228 0.000 0.847 169 A HN 0.394 nan 8.150 nan 0.000 0.445 170 T N -1.966 112.387 114.554 -0.335 0.000 2.698 170 T HA 0.330 4.680 4.350 -0.000 0.000 0.295 170 T C 0.248 174.844 174.700 -0.174 0.000 1.007 170 T CA 0.044 61.875 62.100 -0.448 0.000 0.980 170 T CB 0.462 68.862 68.868 -0.779 0.000 1.036 170 T HN 0.232 nan 8.240 nan 0.000 0.526 171 K N 0.636 120.985 120.400 -0.086 0.000 2.577 171 K HA 0.239 4.559 4.320 -0.000 0.000 0.210 171 K C 0.400 177.014 176.600 0.023 0.000 1.048 171 K CA -0.201 56.090 56.287 0.006 0.000 1.188 171 K CB -0.276 32.271 32.500 0.079 0.000 0.910 171 K HN 0.508 nan 8.250 nan 0.000 0.483 172 N N 0.174 118.883 118.700 0.015 0.000 2.452 172 N HA 0.171 4.911 4.740 -0.000 0.000 0.296 172 N C 0.961 176.497 175.510 0.044 0.000 1.304 172 N CA -0.656 52.389 53.050 -0.009 0.000 0.956 172 N CB 0.395 38.877 38.487 -0.008 0.000 1.106 172 N HN -0.131 nan 8.380 nan 0.000 0.555 173 L N 0.531 121.787 121.223 0.055 0.000 2.373 173 L HA -0.304 4.036 4.340 -0.000 0.000 0.228 173 L C -0.843 176.150 176.870 0.204 0.000 1.125 173 L CA 1.825 56.761 54.840 0.160 0.000 0.855 173 L CB -1.386 40.779 42.059 0.177 0.000 0.930 173 L HN 0.632 nan 8.230 nan 0.000 0.453 174 P HA -0.137 nan 4.420 nan 0.000 0.217 174 P C -0.030 177.365 177.300 0.158 0.000 1.150 174 P CA 1.775 64.963 63.100 0.145 0.000 0.832 174 P CB -0.150 31.613 31.700 0.105 0.000 0.787 175 D N -1.918 118.589 120.400 0.179 0.000 2.980 175 D HA 0.178 4.818 4.640 -0.000 0.000 0.333 175 D C 0.516 177.013 176.300 0.328 0.000 1.356 175 D CA -0.335 53.781 54.000 0.192 0.000 0.847 175 D CB -0.360 40.512 40.800 0.119 0.000 1.122 175 D HN -0.124 nan 8.370 nan 0.000 0.475 176 F N 1.556 121.552 119.950 0.077 0.000 2.259 176 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 176 F C 2.090 177.949 175.800 0.099 0.000 1.088 176 F CA 0.679 58.731 58.000 0.086 0.000 1.358 176 F CB -0.020 39.039 39.000 0.100 0.000 1.040 176 F HN -0.046 nan 8.300 nan 0.000 0.505 177 K N 0.303 120.845 120.400 0.236 0.000 2.032 177 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 177 K C 2.084 178.745 176.600 0.102 0.000 1.048 177 K CA 1.638 58.025 56.287 0.166 0.000 0.927 177 K CB -0.424 32.169 32.500 0.155 0.000 0.712 177 K HN 0.197 nan 8.250 nan 0.000 0.441 178 K N 1.320 121.768 120.400 0.079 0.000 2.103 178 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 178 K C 1.579 178.173 176.600 -0.009 0.000 1.048 178 K CA 1.864 58.170 56.287 0.032 0.000 0.930 178 K CB 0.043 32.560 32.500 0.029 0.000 0.716 178 K HN 0.072 nan 8.250 nan 0.000 0.444 179 D N 0.902 121.270 120.400 -0.054 0.000 2.104 179 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 179 D C 1.612 177.843 176.300 -0.114 0.000 0.994 179 D CA 1.393 55.303 54.000 -0.149 0.000 0.830 179 D CB -0.514 40.057 40.800 -0.380 0.000 0.959 179 D HN 0.304 nan 8.370 nan 0.000 0.452 180 D N 0.506 120.867 120.400 -0.066 0.000 2.149 180 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 180 D C 2.076 178.407 176.300 0.052 0.000 0.990 180 D CA 0.789 54.808 54.000 0.031 0.000 0.839 180 D CB -0.062 40.816 40.800 0.130 0.000 0.948 180 D HN 0.212 nan 8.370 nan 0.000 0.460 181 Q N -0.126 119.679 119.800 0.009 0.000 2.152 181 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 181 Q C 1.903 177.866 176.000 -0.062 0.000 0.985 181 Q CA 1.229 56.987 55.803 -0.074 0.000 0.863 181 Q CB 0.053 28.749 28.738 -0.071 0.000 0.904 181 Q HN 0.333 nan 8.270 nan 0.000 0.422 182 K N -0.145 120.233 120.400 -0.037 0.000 1.987 182 K HA -0.090 4.230 4.320 -0.000 0.000 0.222 182 K C 1.109 177.695 176.600 -0.023 0.000 1.029 182 K CA 1.423 57.690 56.287 -0.033 0.000 1.011 182 K CB -0.260 32.220 32.500 -0.034 0.000 0.769 182 K HN 0.097 nan 8.250 nan 0.000 0.444 183 V N -0.017 119.894 119.914 -0.006 0.000 5.658 183 V HA -0.235 3.885 4.120 -0.000 0.000 0.312 183 V C 0.929 177.016 176.094 -0.012 0.000 0.480 183 V CA 0.790 63.101 62.300 0.019 0.000 0.684 183 V CB -3.083 28.797 31.823 0.095 0.000 0.426 183 V HN 0.413 nan 8.190 nan 0.000 1.241 184 I N -2.017 118.532 120.570 -0.035 0.000 3.019 184 I HA 0.559 4.729 4.170 -0.000 0.000 0.070 184 I C 0.942 177.020 176.117 -0.066 0.000 1.200 184 I CA 1.259 62.523 61.300 -0.059 0.000 1.235 184 I CB -0.181 37.792 38.000 -0.045 0.000 1.178 184 I HN 0.537 nan 8.210 nan 0.000 0.546 185 D N -3.532 116.836 120.400 -0.053 0.000 2.943 185 D HA 0.478 5.118 4.640 -0.000 0.000 0.331 185 D C -0.512 175.770 176.300 -0.031 0.000 1.375 185 D CA 0.349 54.330 54.000 -0.033 0.000 0.746 185 D CB 0.325 41.116 40.800 -0.014 0.000 1.322 185 D HN 0.901 nan 8.370 nan 0.000 0.454 186 A N -0.457 122.347 122.820 -0.027 0.000 3.564 186 A HA 0.099 4.419 4.320 -0.000 0.000 0.196 186 A C -0.054 177.519 177.584 -0.019 0.000 1.294 186 A CA 0.765 52.788 52.037 -0.022 0.000 1.188 186 A CB -1.398 17.590 19.000 -0.019 0.000 0.809 186 A HN 0.514 nan 8.150 nan 0.000 0.393 187 E N -0.121 120.069 120.200 -0.017 0.000 2.366 187 E HA 0.695 5.045 4.350 -0.000 0.000 0.266 187 E C 0.473 177.068 176.600 -0.008 0.000 1.051 187 E CA 1.034 57.427 56.400 -0.012 0.000 0.884 187 E CB 0.992 30.685 29.700 -0.012 0.000 1.006 187 E HN 0.867 nan 8.360 nan 0.000 0.417 188 L N 2.166 123.388 121.223 -0.001 0.000 1.657 188 L HA 0.031 4.371 4.340 -0.000 0.000 0.275 188 L C 0.549 177.429 176.870 0.017 0.000 1.217 188 L CA 0.899 55.743 54.840 0.008 0.000 1.539 188 L CB -0.284 41.780 42.059 0.008 0.000 2.431 188 L HN 0.721 nan 8.230 nan 0.000 0.492 189 I N -4.354 116.227 120.570 0.020 0.000 3.866 189 I HA 0.275 4.445 4.170 -0.000 0.000 0.369 189 I C -0.602 175.535 176.117 0.033 0.000 1.164 189 I CA -0.476 60.845 61.300 0.034 0.000 1.073 189 I CB 0.364 38.401 38.000 0.063 0.000 2.519 189 I HN -0.171 nan 8.210 nan 0.000 0.797 190 K N 3.261 123.672 120.400 0.019 0.000 2.227 190 K HA 0.884 5.204 4.320 -0.000 0.000 0.280 190 K C -0.214 176.393 176.600 0.012 0.000 1.041 190 K CA 0.239 56.536 56.287 0.018 0.000 0.905 190 K CB 1.647 34.152 32.500 0.008 0.000 1.068 190 K HN 0.497 nan 8.250 nan 0.000 0.470 191 A N 3.030 125.860 122.820 0.016 0.000 1.664 191 A HA 0.089 4.409 4.320 -0.000 0.000 0.471 191 A C -0.682 176.911 177.584 0.015 0.000 0.190 191 A CA -0.704 51.337 52.037 0.007 0.000 0.302 191 A CB -1.345 17.655 19.000 -0.000 0.000 2.636 191 A HN 0.575 nan 8.150 nan 0.000 0.436 192 I N 0.689 121.265 120.570 0.012 0.000 4.222 192 I HA 0.422 4.592 4.170 -0.000 0.000 0.256 192 I C 0.800 176.913 176.117 -0.007 0.000 0.969 192 I CA 0.463 61.769 61.300 0.010 0.000 2.156 192 I CB 0.343 38.357 38.000 0.023 0.000 1.559 192 I HN 0.919 nan 8.210 nan 0.000 0.467 193 D N -0.171 120.219 120.400 -0.016 0.000 3.455 193 D HA 0.643 5.283 4.640 -0.000 0.000 0.320 193 D C -0.919 175.362 176.300 -0.032 0.000 1.401 193 D CA -0.300 53.686 54.000 -0.023 0.000 0.982 193 D CB 1.441 42.227 40.800 -0.024 0.000 1.397 193 D HN 0.539 nan 8.370 nan 0.000 0.607 194 A N -0.919 121.880 122.820 -0.035 0.000 2.495 194 A HA 0.396 4.716 4.320 -0.000 0.000 0.547 194 A C -1.147 176.418 177.584 -0.032 0.000 0.684 194 A CA -0.215 51.797 52.037 -0.041 0.000 0.450 194 A CB -1.794 17.172 19.000 -0.056 0.000 3.088 194 A HN 1.003 nan 8.150 nan 0.000 0.456 195 V N 4.941 124.841 119.914 -0.024 0.000 2.588 195 V HA 0.795 4.915 4.120 -0.000 0.000 0.304 195 V C -0.599 175.489 176.094 -0.011 0.000 1.042 195 V CA -0.142 62.148 62.300 -0.017 0.000 0.877 195 V CB 1.585 33.400 31.823 -0.013 0.000 0.996 195 V HN 1.008 nan 8.190 nan 0.000 0.425 196 P HA 0.558 nan 4.420 nan 0.000 0.311 196 P C -0.404 176.892 177.300 -0.007 0.000 1.351 196 P CA 0.168 63.264 63.100 -0.005 0.000 0.841 196 P CB 1.171 32.874 31.700 0.004 0.000 2.109 197 D N -1.267 119.137 120.400 0.007 0.000 3.093 197 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 197 D C 1.884 178.211 176.300 0.044 0.000 1.512 197 D CA 0.009 54.019 54.000 0.016 0.000 1.420 197 D CB -0.501 40.300 40.800 0.002 0.000 1.166 197 D HN -0.006 nan 8.370 nan 0.000 0.285 198 L N 1.334 122.599 121.223 0.070 0.000 2.759 198 L HA -0.420 3.920 4.340 -0.000 0.000 0.206 198 L C 2.255 179.164 176.870 0.064 0.000 1.130 198 L CA 3.786 58.673 54.840 0.077 0.000 0.835 198 L CB -1.483 40.603 42.059 0.045 0.000 0.948 198 L HN 0.300 nan 8.230 nan 0.000 0.440 199 K N -1.368 119.062 120.400 0.051 0.000 2.057 199 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 199 K C 1.676 178.309 176.600 0.055 0.000 1.049 199 K CA 1.891 58.208 56.287 0.051 0.000 0.931 199 K CB -0.724 31.800 32.500 0.040 0.000 0.714 199 K HN 0.319 nan 8.250 nan 0.000 0.440 200 N N -0.123 118.608 118.700 0.051 0.000 2.069 200 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 200 N C 1.593 177.142 175.510 0.066 0.000 1.031 200 N CA 1.272 54.344 53.050 0.036 0.000 0.852 200 N CB -0.571 37.920 38.487 0.006 0.000 1.018 200 N HN 0.296 nan 8.380 nan 0.000 0.423 201 Y N 1.390 121.653 120.300 -0.063 0.000 2.145 201 Y HA -0.037 4.513 4.550 -0.000 0.000 0.286 201 Y C 2.155 177.972 175.900 -0.138 0.000 1.145 201 Y CA 1.052 59.100 58.100 -0.088 0.000 1.148 201 Y CB -0.767 37.649 38.460 -0.074 0.000 0.981 201 Y HN 0.019 nan 8.280 nan 0.000 0.507 202 L N -0.739 120.469 121.223 -0.026 0.000 2.012 202 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 202 L C 2.712 179.459 176.870 -0.205 0.000 1.073 202 L CA 1.527 56.242 54.840 -0.208 0.000 0.748 202 L CB -1.212 40.801 42.059 -0.076 0.000 0.891 202 L HN 0.344 nan 8.230 nan 0.000 0.431 203 G N -0.738 108.062 108.800 0.001 0.000 2.446 203 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 203 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 203 G C 1.738 176.612 174.900 -0.042 0.000 1.168 203 G CA 0.869 45.983 45.100 0.023 0.000 0.771 203 G HN 0.495 nan 8.290 nan 0.000 0.551 204 A N 0.875 123.681 122.820 -0.022 0.000 1.908 204 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 204 A C 2.457 180.009 177.584 -0.052 0.000 1.181 204 A CA 1.898 53.925 52.037 -0.016 0.000 0.627 204 A CB -0.442 18.590 19.000 0.053 0.000 0.818 204 A HN 0.379 nan 8.150 nan 0.000 0.445 205 R N -1.520 118.899 120.500 -0.135 0.000 2.083 205 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 205 R C 1.851 177.969 176.300 -0.305 0.000 1.137 205 R CA 1.767 57.706 56.100 -0.269 0.000 0.951 205 R CB -0.586 29.416 30.300 -0.495 0.000 0.851 205 R HN 0.521 nan 8.270 nan 0.000 0.434 206 F N 0.822 120.728 119.950 -0.073 0.000 2.126 206 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 206 F C 2.597 178.331 175.800 -0.110 0.000 1.096 206 F CA 1.300 59.243 58.000 -0.095 0.000 1.255 206 F CB -0.850 38.061 39.000 -0.149 0.000 0.997 206 F HN -0.067 nan 8.300 nan 0.000 0.479 207 S N 0.520 116.210 115.700 -0.017 0.000 2.359 207 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 207 S C 2.256 176.860 174.600 0.006 0.000 1.035 207 S CA 1.238 59.411 58.200 -0.045 0.000 1.018 207 S CB -0.656 62.504 63.200 -0.067 0.000 0.876 207 S HN 0.280 nan 8.310 nan 0.000 0.448 208 L N 1.012 122.239 121.223 0.006 0.000 2.012 208 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 208 L C 2.761 179.662 176.870 0.051 0.000 1.073 208 L CA 1.532 56.387 54.840 0.025 0.000 0.748 208 L CB -0.674 41.387 42.059 0.004 0.000 0.891 208 L HN 0.293 nan 8.230 nan 0.000 0.431 209 R N 0.040 120.579 120.500 0.064 0.000 2.083 209 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 209 R C 1.985 178.367 176.300 0.137 0.000 1.137 209 R CA 1.661 57.826 56.100 0.108 0.000 0.951 209 R CB -0.481 29.916 30.300 0.163 0.000 0.851 209 R HN 0.439 nan 8.270 nan 0.000 0.434 210 D N 0.034 120.522 120.400 0.147 0.000 2.123 210 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 210 D C 1.458 177.855 176.300 0.162 0.000 0.992 210 D CA 1.448 55.541 54.000 0.155 0.000 0.833 210 D CB -0.290 40.593 40.800 0.139 0.000 0.954 210 D HN 0.374 nan 8.370 nan 0.000 0.455 211 G N -0.046 108.833 108.800 0.131 0.000 3.414 211 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.258 211 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.258 211 G C 0.518 175.541 174.900 0.205 0.000 1.348 211 G CA -0.105 45.094 45.100 0.165 0.000 1.319 211 G HN 0.075 nan 8.290 nan 0.000 0.555 212 D N -0.299 120.212 120.400 0.186 0.000 2.979 212 D HA 0.287 4.927 4.640 -0.000 0.000 0.184 212 D C 0.122 176.461 176.300 0.065 0.000 1.417 212 D CA 0.375 54.452 54.000 0.127 0.000 1.527 212 D CB 0.931 41.780 40.800 0.081 0.000 1.199 212 D HN 0.052 nan 8.370 nan 0.000 0.198 213 K N -0.815 119.601 120.400 0.027 0.000 2.579 213 K HA 0.354 4.674 4.320 -0.000 0.000 0.284 213 K C -2.347 174.237 176.600 -0.027 0.000 0.990 213 K CA -1.009 55.245 56.287 -0.055 0.000 0.880 213 K CB 3.153 35.617 32.500 -0.059 0.000 1.488 213 K HN -0.002 nan 8.250 nan 0.000 0.425 214 P HA 0.132 nan 4.420 nan 0.000 0.298 214 P C -0.553 176.568 177.300 -0.299 0.000 1.310 214 P CA -0.121 62.840 63.100 -0.232 0.000 0.991 214 P CB 0.536 32.086 31.700 -0.249 0.000 1.512 215 H N 1.764 120.746 119.070 -0.147 0.000 3.044 215 H HA -0.046 4.510 4.556 -0.000 0.000 0.356 215 H C 0.638 175.838 175.328 -0.212 0.000 1.134 215 H CA 0.990 56.950 56.048 -0.148 0.000 1.387 215 H CB 0.302 30.013 29.762 -0.086 0.000 1.325 215 H HN -0.009 nan 8.280 nan 0.000 0.609 216 E N -0.137 120.037 120.200 -0.043 0.000 2.494 216 E HA -0.212 4.138 4.350 -0.000 0.000 0.249 216 E C 0.102 176.623 176.600 -0.132 0.000 1.184 216 E CA 0.905 57.270 56.400 -0.058 0.000 0.727 216 E CB -0.359 29.372 29.700 0.052 0.000 1.281 216 E HN 0.430 nan 8.360 nan 0.000 0.405 217 M N -3.127 116.306 119.600 -0.279 0.000 2.477 217 M HA 0.054 4.534 4.480 -0.000 0.000 0.457 217 M C 1.317 177.433 176.300 -0.307 0.000 1.097 217 M CA 1.151 56.276 55.300 -0.291 0.000 1.005 217 M CB -0.287 32.033 32.600 -0.466 0.000 2.114 217 M HN 0.164 nan 8.290 nan 0.000 0.710 218 T N -1.408 112.854 114.554 -0.488 0.000 3.014 218 T HA 0.341 4.691 4.350 -0.000 0.000 0.250 218 T C 0.455 174.942 174.700 -0.354 0.000 1.060 218 T CA -0.022 61.807 62.100 -0.451 0.000 1.040 218 T CB -0.008 68.543 68.868 -0.528 0.000 0.971 218 T HN 0.255 nan 8.240 nan 0.000 0.497 219 F N 0.000 119.941 119.950 -0.015 0.000 2.286 219 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 219 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 219 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 219 F HN 0.000 nan 8.300 nan 0.000 0.574