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 1hor_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.369 55.300 0.114 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 R N 2.812 123.307 120.500 -0.008 0.000 2.532 2 R HA 0.816 5.159 4.340 0.005 0.000 0.295 2 R C -1.377 174.698 176.300 -0.374 0.000 0.968 2 R CA -0.770 55.269 56.100 -0.101 0.000 0.916 2 R CB 2.234 32.503 30.300 -0.051 0.000 1.124 2 R HN 0.722 nan 8.270 nan 0.000 0.463 3 L N 4.251 125.066 121.223 -0.679 0.000 2.404 3 L HA 0.441 4.784 4.340 0.005 0.000 0.272 3 L C -1.214 175.295 176.870 -0.603 0.000 0.980 3 L CA -0.829 53.536 54.840 -0.792 0.000 0.836 3 L CB 1.353 42.608 42.059 -1.340 0.000 1.238 3 L HN 0.524 nan 8.230 nan 0.000 0.408 4 I N 6.950 127.176 120.570 -0.573 0.000 2.291 4 I HA 0.308 4.481 4.170 0.005 0.000 0.292 4 I C -2.159 173.704 176.117 -0.424 0.000 1.064 4 I CA -2.420 58.520 61.300 -0.601 0.000 1.269 4 I CB 0.609 37.932 38.000 -1.128 0.000 1.418 4 I HN 0.412 nan 8.210 nan 0.000 0.485 5 P HA 0.408 nan 4.420 nan 0.000 0.273 5 P C -0.555 176.662 177.300 -0.139 0.000 1.531 5 P CA -0.175 62.821 63.100 -0.172 0.000 1.027 5 P CB 1.037 32.686 31.700 -0.085 0.000 1.387 6 L N 2.198 123.336 121.223 -0.142 0.000 2.347 6 L HA 0.482 4.825 4.340 0.005 0.000 0.268 6 L C 1.763 178.599 176.870 -0.056 0.000 1.019 6 L CA -0.558 54.228 54.840 -0.090 0.000 0.806 6 L CB 0.656 42.661 42.059 -0.090 0.000 1.339 6 L HN 0.104 nan 8.230 nan 0.000 0.463 7 T N -1.983 112.553 114.554 -0.031 0.000 3.004 7 T HA 0.045 4.397 4.350 0.005 0.000 0.243 7 T C 0.531 175.222 174.700 -0.016 0.000 1.020 7 T CA 0.665 62.753 62.100 -0.020 0.000 1.145 7 T CB 0.158 69.020 68.868 -0.009 0.000 0.876 7 T HN 0.779 nan 8.240 nan 0.000 0.449 8 T N -0.780 113.769 114.554 -0.009 0.000 2.950 8 T HA 0.778 5.131 4.350 0.005 0.000 0.288 8 T C 1.416 176.115 174.700 -0.002 0.000 1.035 8 T CA -0.320 61.779 62.100 -0.003 0.000 1.028 8 T CB 1.775 70.647 68.868 0.006 0.000 1.109 8 T HN 0.012 nan 8.240 nan 0.000 0.514 9 A N 0.156 122.977 122.820 0.002 0.000 1.969 9 A HA 0.013 4.336 4.320 0.005 0.000 0.218 9 A C 2.179 179.769 177.584 0.011 0.000 1.169 9 A CA 1.712 53.751 52.037 0.003 0.000 0.635 9 A CB -1.065 17.941 19.000 0.010 0.000 0.810 9 A HN 0.949 nan 8.150 nan 0.000 0.445 10 E N 0.124 120.334 120.200 0.016 0.000 2.051 10 E HA -0.208 4.145 4.350 0.005 0.000 0.192 10 E C 2.198 178.818 176.600 0.033 0.000 0.991 10 E CA 1.798 58.212 56.400 0.023 0.000 0.799 10 E CB -0.250 29.463 29.700 0.021 0.000 0.748 10 E HN 0.733 nan 8.360 nan 0.000 0.449 11 Q N -0.574 119.246 119.800 0.035 0.000 2.050 11 Q HA -0.129 4.214 4.340 0.005 0.000 0.202 11 Q C 2.289 178.340 176.000 0.085 0.000 0.980 11 Q CA 1.594 57.432 55.803 0.058 0.000 0.840 11 Q CB -0.076 28.687 28.738 0.042 0.000 0.898 11 Q HN 0.196 nan 8.270 nan 0.000 0.424 12 V N 0.649 120.589 119.914 0.043 0.000 2.392 12 V HA -0.248 3.875 4.120 0.005 0.000 0.249 12 V C 2.196 178.337 176.094 0.079 0.000 1.059 12 V CA 2.026 64.351 62.300 0.041 0.000 1.051 12 V CB -1.136 30.677 31.823 -0.017 0.000 0.658 12 V HN 0.562 nan 8.190 nan 0.000 0.455 13 G N -0.775 108.052 108.800 0.045 0.000 2.408 13 G HA2 -0.261 3.702 3.960 0.005 0.000 0.217 13 G HA3 -0.261 3.702 3.960 0.005 0.000 0.217 13 G C 1.638 176.570 174.900 0.054 0.000 1.150 13 G CA 0.897 46.012 45.100 0.025 0.000 0.776 13 G HN 0.415 nan 8.290 nan 0.000 0.542 14 K N -0.424 120.023 120.400 0.078 0.000 2.097 14 K HA -0.013 4.310 4.320 0.005 0.000 0.205 14 K C 1.880 178.538 176.600 0.098 0.000 1.050 14 K CA 0.700 57.031 56.287 0.074 0.000 0.938 14 K CB -0.434 32.108 32.500 0.069 0.000 0.718 14 K HN 0.477 nan 8.250 nan 0.000 0.442 15 W N 0.515 121.811 121.300 -0.007 0.000 2.381 15 W HA -0.111 4.552 4.660 0.003 0.000 0.301 15 W C 1.933 178.462 176.519 0.017 0.000 1.205 15 W CA 2.046 59.392 57.345 0.000 0.000 1.285 15 W CB -0.289 29.157 29.460 -0.025 0.000 1.133 15 W HN 0.108 nan 8.180 nan 0.000 0.521 16 A N 0.575 123.596 122.820 0.336 0.000 1.858 16 A HA -0.140 4.183 4.320 0.005 0.000 0.216 16 A C 2.057 179.690 177.584 0.082 0.000 1.190 16 A CA 2.717 54.890 52.037 0.227 0.000 0.617 16 A CB -1.625 17.442 19.000 0.111 0.000 0.827 16 A HN 0.358 nan 8.150 nan 0.000 0.443 17 A N -0.358 122.481 122.820 0.032 0.000 1.883 17 A HA -0.216 4.107 4.320 0.005 0.000 0.217 17 A C 2.272 179.844 177.584 -0.020 0.000 1.186 17 A CA 2.034 54.079 52.037 0.014 0.000 0.624 17 A CB -0.560 18.456 19.000 0.026 0.000 0.822 17 A HN 0.593 nan 8.150 nan 0.000 0.444 18 R N -1.431 119.024 120.500 -0.076 0.000 2.091 18 R HA -0.213 4.130 4.340 0.005 0.000 0.238 18 R C 2.282 178.452 176.300 -0.217 0.000 1.136 18 R CA 1.803 57.809 56.100 -0.158 0.000 0.959 18 R CB -0.544 29.620 30.300 -0.226 0.000 0.856 18 R HN 0.786 nan 8.270 nan 0.000 0.437 19 H N 0.294 119.132 119.070 -0.387 0.000 2.357 19 H HA -0.074 4.485 4.556 0.004 0.000 0.301 19 H C 2.050 177.282 175.328 -0.161 0.000 1.082 19 H CA 1.936 57.758 56.048 -0.375 0.000 1.342 19 H CB 0.067 29.537 29.762 -0.486 0.000 1.389 19 H HN 0.260 nan 8.280 nan 0.000 0.511 20 I N 0.162 120.695 120.570 -0.061 0.000 2.202 20 I HA -0.245 3.928 4.170 0.005 0.000 0.242 20 I C 2.678 178.688 176.117 -0.178 0.000 1.091 20 I CA 0.786 62.053 61.300 -0.055 0.000 1.368 20 I CB -0.220 37.818 38.000 0.063 0.000 1.058 20 I HN 0.066 nan 8.210 nan 0.000 0.410 21 V N 1.312 121.142 119.914 -0.140 0.000 2.287 21 V HA -0.328 3.795 4.120 0.005 0.000 0.248 21 V C 1.942 177.896 176.094 -0.234 0.000 1.053 21 V CA 2.505 64.700 62.300 -0.176 0.000 1.027 21 V CB -1.057 30.701 31.823 -0.109 0.000 0.646 21 V HN 0.483 nan 8.190 nan 0.000 0.447 22 N N -0.513 118.044 118.700 -0.239 0.000 2.223 22 N HA -0.136 4.606 4.740 0.005 0.000 0.185 22 N C 2.006 177.367 175.510 -0.249 0.000 1.016 22 N CA 0.792 53.704 53.050 -0.231 0.000 0.863 22 N CB -0.114 38.233 38.487 -0.233 0.000 0.983 22 N HN 0.312 nan 8.380 nan 0.000 0.429 23 R N 0.872 121.176 120.500 -0.326 0.000 2.066 23 R HA 0.009 4.352 4.340 0.005 0.000 0.232 23 R C 2.122 178.184 176.300 -0.396 0.000 1.131 23 R CA 0.832 56.772 56.100 -0.267 0.000 0.955 23 R CB -0.884 29.313 30.300 -0.172 0.000 0.851 23 R HN 0.347 nan 8.270 nan 0.000 0.432 24 I N 1.556 121.696 120.570 -0.718 0.000 2.142 24 I HA -0.301 3.872 4.170 0.005 0.000 0.240 24 I C 1.836 177.778 176.117 -0.292 0.000 1.078 24 I CA 1.324 62.140 61.300 -0.807 0.000 1.343 24 I CB -0.469 37.091 38.000 -0.734 0.000 1.046 24 I HN 0.108 nan 8.210 nan 0.000 0.405 25 N N 1.108 119.666 118.700 -0.238 0.000 2.166 25 N HA -0.136 4.607 4.740 0.005 0.000 0.186 25 N C 1.807 177.267 175.510 -0.084 0.000 1.019 25 N CA 1.631 54.597 53.050 -0.140 0.000 0.856 25 N CB -0.381 38.025 38.487 -0.136 0.000 0.993 25 N HN 0.394 nan 8.380 nan 0.000 0.426 26 A N -0.201 122.574 122.820 -0.075 0.000 2.014 26 A HA -0.032 4.291 4.320 0.005 0.000 0.218 26 A C 1.961 179.568 177.584 0.038 0.000 1.163 26 A CA 0.490 52.512 52.037 -0.025 0.000 0.652 26 A CB -0.625 18.361 19.000 -0.022 0.000 0.808 26 A HN 0.258 nan 8.150 nan 0.000 0.449 27 F N 0.155 120.040 119.950 -0.108 0.000 2.293 27 F HA 0.091 4.619 4.527 0.002 0.000 0.297 27 F C 0.541 176.309 175.800 -0.054 0.000 1.089 27 F CA 1.088 59.055 58.000 -0.055 0.000 1.377 27 F CB -0.093 38.921 39.000 0.022 0.000 1.051 27 F HN 0.195 nan 8.300 nan 0.000 0.511 28 K N 1.024 121.403 120.400 -0.034 0.000 3.974 28 K HA -0.159 4.163 4.320 0.005 0.000 0.280 28 K C -2.505 174.007 176.600 -0.146 0.000 0.949 28 K CA 0.263 56.489 56.287 -0.102 0.000 0.817 28 K CB -1.921 30.492 32.500 -0.145 0.000 1.535 28 K HN 0.260 nan 8.250 nan 0.000 0.444 29 P HA 0.015 nan 4.420 nan 0.000 0.271 29 P C -0.026 177.255 177.300 -0.032 0.000 1.218 29 P CA 0.155 63.349 63.100 0.156 0.000 0.780 29 P CB 1.244 33.214 31.700 0.449 0.000 0.901 30 T N -2.366 112.092 114.554 -0.159 0.000 2.864 30 T HA 0.585 4.938 4.350 0.005 0.000 0.289 30 T C 1.183 175.573 174.700 -0.517 0.000 1.082 30 T CA -0.297 61.507 62.100 -0.493 0.000 1.009 30 T CB 1.163 69.866 68.868 -0.275 0.000 1.234 30 T HN 0.251 nan 8.240 nan 0.000 0.526 31 A N 0.243 122.678 122.820 -0.643 0.000 2.015 31 A HA 0.000 4.323 4.320 0.005 0.000 0.219 31 A C 1.668 179.263 177.584 0.020 0.000 1.163 31 A CA 1.466 53.443 52.037 -0.099 0.000 0.646 31 A CB -0.839 18.199 19.000 0.063 0.000 0.806 31 A HN 0.891 nan 8.150 nan 0.000 0.448 32 D N -1.510 118.872 120.400 -0.029 0.000 2.349 32 D HA 0.030 4.673 4.640 0.005 0.000 0.215 32 D C 0.894 177.232 176.300 0.064 0.000 1.016 32 D CA 0.427 54.441 54.000 0.023 0.000 0.870 32 D CB 0.163 40.959 40.800 -0.006 0.000 0.917 32 D HN 0.457 nan 8.370 nan 0.000 0.524 33 R N 1.262 121.803 120.500 0.069 0.000 2.928 33 R HA 0.178 4.521 4.340 0.005 0.000 0.248 33 R C -3.050 173.415 176.300 0.276 0.000 1.796 33 R CA -1.069 55.124 56.100 0.156 0.000 1.477 33 R CB 1.692 32.012 30.300 0.033 0.000 1.484 33 R HN -0.143 nan 8.270 nan 0.000 0.623 34 P HA 0.121 nan 4.420 nan 0.000 0.276 34 P C -0.872 176.741 177.300 0.521 0.000 1.252 34 P CA -0.415 62.917 63.100 0.385 0.000 0.802 34 P CB 0.799 32.654 31.700 0.259 0.000 1.035 35 F N 1.249 121.360 119.950 0.268 0.000 2.396 35 F HA 0.318 4.850 4.527 0.008 0.000 0.343 35 F C -0.508 175.336 175.800 0.073 0.000 1.104 35 F CA -0.241 57.770 58.000 0.018 0.000 1.161 35 F CB 0.856 39.808 39.000 -0.080 0.000 1.146 35 F HN -0.039 nan 8.300 nan 0.000 0.522 36 V N 7.817 127.515 119.914 -0.360 0.000 2.334 36 V HA 0.319 4.442 4.120 0.005 0.000 0.281 36 V C -0.280 175.566 176.094 -0.413 0.000 1.016 36 V CA -0.786 61.301 62.300 -0.356 0.000 0.832 36 V CB 1.208 32.767 31.823 -0.441 0.000 0.999 36 V HN 0.637 nan 8.190 nan 0.000 0.439 37 L N 4.263 125.413 121.223 -0.122 0.000 2.287 37 L HA 0.731 5.074 4.340 0.005 0.000 0.287 37 L C 0.763 177.503 176.870 -0.216 0.000 1.022 37 L CA -0.240 54.564 54.840 -0.061 0.000 0.814 37 L CB 1.543 43.720 42.059 0.197 0.000 1.217 37 L HN 0.784 nan 8.230 nan 0.000 0.420 38 G N 5.104 113.583 108.800 -0.536 0.000 2.356 38 G HA2 0.643 4.606 3.960 0.005 0.000 0.298 38 G HA3 0.643 4.606 3.960 0.005 0.000 0.298 38 G C -0.934 173.744 174.900 -0.370 0.000 1.145 38 G CA -0.391 44.015 45.100 -1.158 0.000 0.850 38 G HN 0.449 nan 8.290 nan 0.000 0.487 39 L N 3.112 124.314 121.223 -0.036 0.000 2.371 39 L HA 0.632 4.975 4.340 0.005 0.000 0.262 39 L C -2.264 174.708 176.870 0.171 0.000 1.006 39 L CA -1.989 52.922 54.840 0.119 0.000 0.818 39 L CB 3.443 45.563 42.059 0.102 0.000 1.354 39 L HN 0.383 nan 8.230 nan 0.000 0.415 40 P HA 0.511 nan 4.420 nan 0.000 0.291 40 P C -1.502 175.681 177.300 -0.195 0.000 1.304 40 P CA -0.490 62.562 63.100 -0.081 0.000 0.929 40 P CB 2.420 34.066 31.700 -0.091 0.000 1.317 41 T N -4.061 110.158 114.554 -0.557 0.000 2.888 41 T HA 0.832 5.185 4.350 0.005 0.000 0.288 41 T C 0.143 174.310 174.700 -0.889 0.000 1.063 41 T CA -0.381 61.064 62.100 -1.092 0.000 1.010 41 T CB 1.079 68.860 68.868 -1.811 0.000 1.214 41 T HN 0.867 nan 8.240 nan 0.000 0.533 42 G N -0.851 107.302 108.800 -1.079 0.000 2.408 42 G HA2 0.343 4.305 3.960 0.005 0.000 0.682 42 G HA3 0.343 4.305 3.960 0.005 0.000 0.682 42 G C 0.589 175.457 174.900 -0.053 0.000 1.303 42 G CA -0.035 44.834 45.100 -0.386 0.000 0.966 42 G HN 1.393 nan 8.290 nan 0.000 0.560 43 G N -1.107 107.801 108.800 0.181 0.000 2.422 43 G HA2 0.120 4.082 3.960 0.005 0.000 0.218 43 G HA3 0.120 4.082 3.960 0.005 0.000 0.218 43 G C 1.866 176.854 174.900 0.146 0.000 1.140 43 G CA 2.551 47.800 45.100 0.248 0.000 0.775 43 G HN 1.311 nan 8.290 nan 0.000 0.545 44 T N 2.267 116.868 114.554 0.079 0.000 2.607 44 T HA -0.121 4.232 4.350 0.005 0.000 0.267 44 T C 0.226 174.919 174.700 -0.010 0.000 1.049 44 T CA 1.639 63.753 62.100 0.023 0.000 1.162 44 T CB -1.119 67.740 68.868 -0.015 0.000 0.863 44 T HN 0.364 nan 8.240 nan 0.000 0.424 45 P HA 0.077 nan 4.420 nan 0.000 0.242 45 P C 1.257 178.480 177.300 -0.128 0.000 1.197 45 P CA 0.504 63.494 63.100 -0.184 0.000 0.765 45 P CB -0.188 31.329 31.700 -0.306 0.000 0.936 46 M N 0.721 120.370 119.600 0.081 0.000 2.082 46 M HA -0.114 4.369 4.480 0.005 0.000 0.258 46 M C 2.164 178.492 176.300 0.048 0.000 1.069 46 M CA 2.522 57.898 55.300 0.125 0.000 1.102 46 M CB -2.337 30.337 32.600 0.123 0.000 1.336 46 M HN 0.133 nan 8.290 nan 0.000 0.404 47 T N -3.044 111.515 114.554 0.007 0.000 2.867 47 T HA -0.087 4.266 4.350 0.005 0.000 0.268 47 T C 1.785 176.468 174.700 -0.029 0.000 1.057 47 T CA 1.873 63.974 62.100 0.000 0.000 1.136 47 T CB -0.890 67.981 68.868 0.005 0.000 0.874 47 T HN 0.301 nan 8.240 nan 0.000 0.466 48 T N 0.935 115.421 114.554 -0.113 0.000 2.777 48 T HA -0.007 4.346 4.350 0.005 0.000 0.266 48 T C 1.533 176.125 174.700 -0.180 0.000 1.040 48 T CA 1.157 63.151 62.100 -0.176 0.000 1.141 48 T CB -0.502 68.183 68.868 -0.305 0.000 0.868 48 T HN 0.417 nan 8.240 nan 0.000 0.444 49 Y N 1.473 121.712 120.300 -0.101 0.000 2.200 49 Y HA -0.000 4.552 4.550 0.004 0.000 0.290 49 Y C 2.446 178.333 175.900 -0.022 0.000 1.137 49 Y CA 0.609 58.624 58.100 -0.141 0.000 1.163 49 Y CB -0.463 37.896 38.460 -0.168 0.000 0.988 49 Y HN 0.019 nan 8.280 nan 0.000 0.518 50 K N 0.163 120.639 120.400 0.127 0.000 2.032 50 K HA -0.144 4.179 4.320 0.005 0.000 0.209 50 K C 2.343 178.990 176.600 0.078 0.000 1.048 50 K CA 1.448 57.780 56.287 0.075 0.000 0.927 50 K CB -0.773 31.749 32.500 0.037 0.000 0.712 50 K HN 0.254 nan 8.250 nan 0.000 0.441 51 A N 0.286 123.145 122.820 0.065 0.000 1.930 51 A HA -0.086 4.237 4.320 0.005 0.000 0.217 51 A C 2.165 179.818 177.584 0.116 0.000 1.175 51 A CA 1.172 53.249 52.037 0.068 0.000 0.627 51 A CB -0.564 18.461 19.000 0.043 0.000 0.815 51 A HN 0.207 nan 8.150 nan 0.000 0.443 52 L N -0.579 120.734 121.223 0.149 0.000 2.017 52 L HA -0.172 4.171 4.340 0.005 0.000 0.208 52 L C 2.580 179.665 176.870 0.358 0.000 1.073 52 L CA 1.259 56.260 54.840 0.268 0.000 0.745 52 L CB -0.611 41.607 42.059 0.266 0.000 0.894 52 L HN 0.253 nan 8.230 nan 0.000 0.432 53 V N -0.033 120.071 119.914 0.317 0.000 2.252 53 V HA -0.335 3.787 4.120 0.005 0.000 0.249 53 V C 2.382 178.613 176.094 0.229 0.000 1.056 53 V CA 2.011 64.481 62.300 0.284 0.000 1.022 53 V CB -0.586 31.338 31.823 0.168 0.000 0.641 53 V HN 0.471 nan 8.190 nan 0.000 0.445 54 E N -0.267 120.020 120.200 0.144 0.000 2.021 54 E HA -0.293 4.060 4.350 0.005 0.000 0.200 54 E C 2.241 178.902 176.600 0.103 0.000 1.015 54 E CA 2.004 58.459 56.400 0.091 0.000 0.824 54 E CB -0.318 29.419 29.700 0.061 0.000 0.762 54 E HN 0.531 nan 8.360 nan 0.000 0.454 55 M N 0.039 119.714 119.600 0.125 0.000 2.144 55 M HA -0.228 4.255 4.480 0.005 0.000 0.260 55 M C 2.440 178.823 176.300 0.138 0.000 1.067 55 M CA 1.478 56.842 55.300 0.107 0.000 1.095 55 M CB -0.626 32.038 32.600 0.107 0.000 1.365 55 M HN 0.299 nan 8.290 nan 0.000 0.406 56 H N 1.132 120.290 119.070 0.147 0.000 2.299 56 H HA -0.118 4.441 4.556 0.005 0.000 0.302 56 H C 1.815 177.194 175.328 0.086 0.000 1.078 56 H CA 1.668 57.809 56.048 0.155 0.000 1.323 56 H CB 0.086 30.028 29.762 0.300 0.000 1.381 56 H HN 0.324 nan 8.280 nan 0.000 0.498 57 K N 0.255 120.616 120.400 -0.065 0.000 2.211 57 K HA -0.076 4.246 4.320 0.005 0.000 0.204 57 K C 1.990 178.521 176.600 -0.116 0.000 1.047 57 K CA 0.892 57.097 56.287 -0.136 0.000 0.935 57 K CB 0.017 32.505 32.500 -0.019 0.000 0.728 57 K HN 0.263 nan 8.250 nan 0.000 0.452 58 A N 0.532 123.316 122.820 -0.060 0.000 2.238 58 A HA 0.204 4.527 4.320 0.005 0.000 0.208 58 A C 1.243 178.790 177.584 -0.062 0.000 1.177 58 A CA 0.618 52.627 52.037 -0.046 0.000 0.804 58 A CB -0.357 18.634 19.000 -0.015 0.000 0.823 58 A HN 0.386 nan 8.150 nan 0.000 0.482 59 G N -0.801 107.938 108.800 -0.103 0.000 2.198 59 G HA2 -0.309 3.654 3.960 0.005 0.000 0.257 59 G HA3 -0.309 3.654 3.960 0.005 0.000 0.257 59 G C 0.490 175.357 174.900 -0.056 0.000 1.042 59 G CA 0.681 45.725 45.100 -0.093 0.000 0.791 59 G HN 0.588 nan 8.290 nan 0.000 0.502 60 Q N -1.460 118.319 119.800 -0.034 0.000 2.396 60 Q HA 0.420 4.763 4.340 0.005 0.000 0.209 60 Q C 0.760 176.722 176.000 -0.063 0.000 0.906 60 Q CA 1.209 56.989 55.803 -0.037 0.000 0.927 60 Q CB 1.029 29.754 28.738 -0.022 0.000 1.069 60 Q HN 0.768 nan 8.270 nan 0.000 0.523 61 V N -1.975 117.909 119.914 -0.051 0.000 3.120 61 V HA 0.534 4.657 4.120 0.005 0.000 0.303 61 V C -1.017 174.993 176.094 -0.140 0.000 1.238 61 V CA -1.122 61.065 62.300 -0.187 0.000 1.008 61 V CB 1.999 33.595 31.823 -0.377 0.000 1.064 61 V HN -0.151 nan 8.190 nan 0.000 0.434 62 S N 0.672 116.183 115.700 -0.314 0.000 2.594 62 S HA 0.734 5.207 4.470 0.005 0.000 0.296 62 S C -0.726 173.639 174.600 -0.392 0.000 1.124 62 S CA -0.417 57.673 58.200 -0.183 0.000 1.011 62 S CB 0.909 64.078 63.200 -0.051 0.000 1.016 62 S HN 0.553 nan 8.310 nan 0.000 0.485 63 F N 3.457 123.369 119.950 -0.063 0.000 2.660 63 F HA 0.327 4.857 4.527 0.004 0.000 0.297 63 F C 1.876 177.624 175.800 -0.086 0.000 1.132 63 F CA -0.448 57.516 58.000 -0.060 0.000 1.372 63 F CB 0.188 39.123 39.000 -0.108 0.000 1.003 63 F HN 0.554 nan 8.300 nan 0.000 0.524 64 K N 0.724 121.109 120.400 -0.025 0.000 2.097 64 K HA -0.172 4.151 4.320 0.005 0.000 0.206 64 K C 0.521 176.959 176.600 -0.269 0.000 1.049 64 K CA 1.958 58.135 56.287 -0.184 0.000 0.933 64 K CB -0.429 31.898 32.500 -0.289 0.000 0.717 64 K HN 0.411 nan 8.250 nan 0.000 0.442 65 H N -0.773 118.340 119.070 0.071 0.000 2.481 65 H HA 0.350 4.909 4.556 0.005 0.000 0.273 65 H C -1.312 174.107 175.328 0.151 0.000 1.145 65 H CA -0.694 55.414 56.048 0.100 0.000 0.964 65 H CB 0.864 30.686 29.762 0.100 0.000 1.722 65 H HN -0.135 nan 8.280 nan 0.000 0.573 66 V N 1.780 121.832 119.914 0.229 0.000 2.448 66 V HA 0.234 4.356 4.120 0.005 0.000 0.295 66 V C -0.188 175.977 176.094 0.118 0.000 1.025 66 V CA -0.838 61.620 62.300 0.264 0.000 0.859 66 V CB 2.177 34.240 31.823 0.400 0.000 0.988 66 V HN 0.053 nan 8.190 nan 0.000 0.431 67 V N 4.492 124.407 119.914 0.003 0.000 2.427 67 V HA 0.606 4.729 4.120 0.005 0.000 0.286 67 V C 0.372 176.340 176.094 -0.210 0.000 1.034 67 V CA -0.314 61.850 62.300 -0.228 0.000 0.893 67 V CB 2.127 33.609 31.823 -0.567 0.000 0.982 67 V HN 1.032 nan 8.190 nan 0.000 0.452 68 T N 1.514 115.897 114.554 -0.285 0.000 2.885 68 T HA 0.792 5.145 4.350 0.005 0.000 0.285 68 T C -1.057 173.401 174.700 -0.402 0.000 1.019 68 T CA -0.516 61.481 62.100 -0.171 0.000 1.010 68 T CB 1.471 70.382 68.868 0.072 0.000 1.022 68 T HN 0.196 nan 8.240 nan 0.000 0.466 69 F N 1.379 121.270 119.950 -0.099 0.000 2.536 69 F HA 0.488 5.021 4.527 0.009 0.000 0.322 69 F C 0.116 175.952 175.800 0.061 0.000 1.144 69 F CA -0.919 57.062 58.000 -0.032 0.000 0.924 69 F CB 2.108 40.989 39.000 -0.199 0.000 1.181 69 F HN 0.560 nan 8.300 nan 0.000 0.438 70 N N 2.409 121.357 118.700 0.413 0.000 2.508 70 N HA 0.399 5.142 4.740 0.005 0.000 0.285 70 N C 0.976 176.755 175.510 0.448 0.000 1.144 70 N CA -0.412 52.846 53.050 0.346 0.000 0.978 70 N CB 1.173 39.816 38.487 0.261 0.000 1.180 70 N HN 0.656 nan 8.380 nan 0.000 0.484 71 M N 0.214 120.034 119.600 0.366 0.000 2.117 71 M HA -0.110 4.373 4.480 0.005 0.000 0.262 71 M C -0.426 175.951 176.300 0.127 0.000 1.065 71 M CA 1.653 57.114 55.300 0.268 0.000 1.114 71 M CB -0.236 32.391 32.600 0.046 0.000 1.361 71 M HN 0.677 nan 8.290 nan 0.000 0.408 72 D N -2.467 117.986 120.400 0.089 0.000 2.692 72 D HA 0.565 5.208 4.640 0.005 0.000 0.303 72 D C -1.091 175.366 176.300 0.260 0.000 1.278 72 D CA -0.830 53.242 54.000 0.120 0.000 0.852 72 D CB 1.062 41.894 40.800 0.053 0.000 1.375 72 D HN -0.136 nan 8.370 nan 0.000 0.453 73 E N -1.523 118.786 120.200 0.181 0.000 2.380 73 E HA 0.373 4.726 4.350 0.005 0.000 0.281 73 E C -1.985 174.570 176.600 -0.075 0.000 0.999 73 E CA -0.678 55.744 56.400 0.037 0.000 0.800 73 E CB 0.865 30.621 29.700 0.094 0.000 1.228 73 E HN 0.392 nan 8.360 nan 0.000 0.436 74 Y N 1.093 121.291 120.300 -0.169 0.000 2.346 74 Y HA 0.326 4.879 4.550 0.005 0.000 0.330 74 Y C 0.320 176.181 175.900 -0.066 0.000 1.178 74 Y CA -0.409 57.603 58.100 -0.148 0.000 1.331 74 Y CB 0.916 39.244 38.460 -0.220 0.000 1.253 74 Y HN 0.242 nan 8.280 nan 0.000 0.529 75 V N 2.531 122.535 119.914 0.150 0.000 2.498 75 V HA 0.419 4.542 4.120 0.005 0.000 0.279 75 V C 0.845 176.974 176.094 0.059 0.000 1.048 75 V CA 0.242 62.597 62.300 0.092 0.000 0.967 75 V CB 0.636 32.524 31.823 0.108 0.000 0.988 75 V HN 1.043 nan 8.190 nan 0.000 0.473 76 G N 4.306 113.125 108.800 0.030 0.000 2.143 76 G HA2 -0.207 3.756 3.960 0.005 0.000 0.249 76 G HA3 -0.207 3.756 3.960 0.005 0.000 0.249 76 G C -0.122 174.763 174.900 -0.025 0.000 0.981 76 G CA 0.121 45.222 45.100 0.003 0.000 0.665 76 G HN 0.573 nan 8.290 nan 0.000 0.528 77 L N 0.913 122.129 121.223 -0.011 0.000 2.282 77 L HA 0.443 4.786 4.340 0.005 0.000 0.288 77 L C -1.897 174.985 176.870 0.021 0.000 1.033 77 L CA -2.031 52.788 54.840 -0.035 0.000 0.807 77 L CB 1.719 43.764 42.059 -0.022 0.000 1.209 77 L HN -0.145 nan 8.230 nan 0.000 0.423 78 P HA 0.020 nan 4.420 nan 0.000 0.264 78 P C 0.057 177.408 177.300 0.086 0.000 1.193 78 P CA 0.152 63.288 63.100 0.061 0.000 0.763 78 P CB 0.580 32.337 31.700 0.096 0.000 0.810 79 K N 2.562 122.966 120.400 0.007 0.000 2.281 79 K HA -0.180 4.143 4.320 0.005 0.000 0.203 79 K C 1.498 178.111 176.600 0.023 0.000 1.046 79 K CA 1.205 57.454 56.287 -0.064 0.000 0.938 79 K CB 0.144 32.464 32.500 -0.301 0.000 0.737 79 K HN 0.567 nan 8.250 nan 0.000 0.458 80 E N -0.144 120.092 120.200 0.060 0.000 2.474 80 E HA -0.098 4.255 4.350 0.005 0.000 0.194 80 E C 0.122 176.808 176.600 0.143 0.000 1.041 80 E CA 0.183 56.640 56.400 0.095 0.000 0.874 80 E CB -0.285 29.443 29.700 0.048 0.000 0.914 80 E HN 0.296 nan 8.360 nan 0.000 0.498 81 H N 4.000 123.124 119.070 0.090 0.000 3.004 81 H HA 0.034 4.593 4.556 0.005 0.000 0.316 81 H C -1.369 174.029 175.328 0.116 0.000 1.014 81 H CA -1.112 54.996 56.048 0.100 0.000 1.454 81 H CB 1.423 31.259 29.762 0.124 0.000 1.472 81 H HN -0.106 nan 8.280 nan 0.000 0.571 82 P HA -0.175 nan 4.420 nan 0.000 0.220 82 P C 0.497 177.866 177.300 0.115 0.000 1.144 82 P CA 1.163 64.246 63.100 -0.028 0.000 0.800 82 P CB 0.466 32.079 31.700 -0.145 0.000 0.772 83 E N -0.051 120.332 120.200 0.305 0.000 2.474 83 E HA 0.058 4.411 4.350 0.005 0.000 0.195 83 E C 0.824 177.697 176.600 0.455 0.000 1.039 83 E CA 0.083 56.671 56.400 0.314 0.000 0.881 83 E CB -0.001 29.664 29.700 -0.058 0.000 0.970 83 E HN 0.340 nan 8.360 nan 0.000 0.486 84 S N 0.107 116.086 115.700 0.465 0.000 2.576 84 S HA 0.099 4.572 4.470 0.005 0.000 0.276 84 S C 0.957 175.843 174.600 0.475 0.000 1.339 84 S CA -0.544 57.896 58.200 0.400 0.000 1.039 84 S CB 0.599 64.005 63.200 0.342 0.000 0.902 84 S HN -0.009 nan 8.310 nan 0.000 0.516 85 Y N 1.091 121.550 120.300 0.265 0.000 2.256 85 Y HA -0.132 4.421 4.550 0.004 0.000 0.288 85 Y C 2.080 178.145 175.900 0.276 0.000 1.155 85 Y CA 0.968 59.168 58.100 0.168 0.000 1.203 85 Y CB -1.441 37.029 38.460 0.017 0.000 0.980 85 Y HN 0.950 nan 8.280 nan 0.000 0.530 86 Y N 0.384 120.903 120.300 0.365 0.000 2.145 86 Y HA -0.278 4.275 4.550 0.004 0.000 0.286 86 Y C 2.542 178.691 175.900 0.415 0.000 1.145 86 Y CA 2.009 60.330 58.100 0.368 0.000 1.148 86 Y CB -0.437 38.198 38.460 0.293 0.000 0.981 86 Y HN -0.015 nan 8.280 nan 0.000 0.507 87 S N 0.446 116.462 115.700 0.526 0.000 2.359 87 S HA -0.228 4.245 4.470 0.005 0.000 0.224 87 S C 1.764 176.486 174.600 0.202 0.000 1.035 87 S CA 1.446 59.852 58.200 0.342 0.000 1.018 87 S CB -1.011 62.370 63.200 0.302 0.000 0.876 87 S HN 0.596 nan 8.310 nan 0.000 0.448 88 F N 2.318 122.320 119.950 0.086 0.000 2.091 88 F HA -0.184 4.346 4.527 0.005 0.000 0.299 88 F C 2.160 177.823 175.800 -0.229 0.000 1.103 88 F CA 1.486 59.453 58.000 -0.055 0.000 1.228 88 F CB -0.285 38.691 39.000 -0.041 0.000 0.984 88 F HN 0.092 nan 8.300 nan 0.000 0.477 89 M N -0.657 118.934 119.600 -0.017 0.000 2.296 89 M HA -0.170 4.313 4.480 0.005 0.000 0.265 89 M C 2.038 177.816 176.300 -0.870 0.000 1.064 89 M CA 1.649 56.621 55.300 -0.546 0.000 1.109 89 M CB -1.660 30.645 32.600 -0.492 0.000 1.396 89 M HN 0.296 nan 8.290 nan 0.000 0.430 90 H N -1.215 117.651 119.070 -0.340 0.000 2.355 90 H HA 0.081 4.640 4.556 0.005 0.000 0.303 90 H C 2.288 177.424 175.328 -0.319 0.000 1.061 90 H CA 1.260 57.159 56.048 -0.250 0.000 1.368 90 H CB 0.076 29.725 29.762 -0.188 0.000 1.412 90 H HN 0.209 nan 8.280 nan 0.000 0.523 91 R N 0.609 121.022 120.500 -0.144 0.000 2.091 91 R HA -0.113 4.229 4.340 0.005 0.000 0.238 91 R C 1.020 177.221 176.300 -0.165 0.000 1.136 91 R CA 1.734 57.746 56.100 -0.146 0.000 0.959 91 R CB 0.103 30.319 30.300 -0.140 0.000 0.856 91 R HN 0.347 nan 8.270 nan 0.000 0.437 92 N N -1.388 117.078 118.700 -0.391 0.000 2.373 92 N HA -0.034 4.709 4.740 0.005 0.000 0.181 92 N C 0.524 175.881 175.510 -0.255 0.000 1.082 92 N CA 0.665 53.479 53.050 -0.394 0.000 0.885 92 N CB 0.564 38.554 38.487 -0.829 0.000 0.977 92 N HN 0.191 nan 8.380 nan 0.000 0.462 93 F N -0.767 118.816 119.950 -0.611 0.000 1.806 93 F HA 0.212 4.741 4.527 0.004 0.000 0.245 93 F C 1.020 176.537 175.800 -0.472 0.000 1.158 93 F CA -0.297 57.347 58.000 -0.594 0.000 1.289 93 F CB -0.517 37.852 39.000 -1.051 0.000 1.718 93 F HN -0.323 nan 8.300 nan 0.000 0.480 94 F N 2.157 121.703 119.950 -0.674 0.000 2.120 94 F HA -0.180 4.349 4.527 0.004 0.000 0.300 94 F C 2.097 177.558 175.800 -0.565 0.000 1.095 94 F CA 1.795 59.367 58.000 -0.715 0.000 1.249 94 F CB -1.424 37.171 39.000 -0.675 0.000 0.995 94 F HN 0.050 nan 8.300 nan 0.000 0.480 95 D N -1.432 118.727 120.400 -0.401 0.000 2.384 95 D HA -0.118 4.525 4.640 0.005 0.000 0.222 95 D C 1.791 177.733 176.300 -0.597 0.000 0.976 95 D CA 1.001 54.711 54.000 -0.485 0.000 0.915 95 D CB -0.325 40.145 40.800 -0.550 0.000 0.896 95 D HN 0.433 nan 8.370 nan 0.000 0.523 96 H N -1.333 117.641 119.070 -0.159 0.000 2.874 96 H HA 0.190 4.749 4.556 0.005 0.000 0.264 96 H C 0.908 176.174 175.328 -0.103 0.000 1.007 96 H CA 0.038 56.026 56.048 -0.100 0.000 1.207 96 H CB 0.501 30.221 29.762 -0.069 0.000 1.487 96 H HN 0.009 nan 8.280 nan 0.000 0.505 97 V N 0.237 119.984 119.914 -0.277 0.000 3.096 97 V HA 0.276 4.399 4.120 0.005 0.000 0.319 97 V C 0.634 176.559 176.094 -0.281 0.000 1.103 97 V CA -0.983 61.047 62.300 -0.449 0.000 1.016 97 V CB 2.184 33.477 31.823 -0.882 0.000 1.090 97 V HN 0.088 nan 8.190 nan 0.000 0.449 98 D N 0.963 121.216 120.400 -0.245 0.000 2.870 98 D HA 0.143 4.786 4.640 0.005 0.000 0.241 98 D C 0.161 176.425 176.300 -0.060 0.000 1.234 98 D CA -0.016 53.962 54.000 -0.038 0.000 0.844 98 D CB 0.072 40.951 40.800 0.132 0.000 1.051 98 D HN 0.686 nan 8.370 nan 0.000 0.469 99 I N 0.349 120.840 120.570 -0.131 0.000 2.353 99 I HA 0.299 4.472 4.170 0.005 0.000 0.293 99 I C -2.394 173.631 176.117 -0.153 0.000 0.992 99 I CA -2.385 58.845 61.300 -0.117 0.000 1.268 99 I CB 1.405 39.302 38.000 -0.172 0.000 1.387 99 I HN -0.225 nan 8.210 nan 0.000 0.478 100 P HA 0.104 nan 4.420 nan 0.000 0.268 100 P C 0.131 177.342 177.300 -0.148 0.000 1.205 100 P CA -0.114 62.922 63.100 -0.106 0.000 0.771 100 P CB 0.984 32.642 31.700 -0.070 0.000 0.858 101 A N 3.457 126.205 122.820 -0.121 0.000 1.978 101 A HA -0.195 4.128 4.320 0.005 0.000 0.220 101 A C 1.715 179.229 177.584 -0.116 0.000 1.170 101 A CA 1.484 53.444 52.037 -0.129 0.000 0.636 101 A CB -0.853 18.105 19.000 -0.069 0.000 0.810 101 A HN 0.706 nan 8.150 nan 0.000 0.448 102 E N -0.383 119.773 120.200 -0.074 0.000 2.482 102 E HA -0.104 4.249 4.350 0.005 0.000 0.196 102 E C 0.415 176.980 176.600 -0.059 0.000 1.047 102 E CA 0.879 57.254 56.400 -0.042 0.000 0.869 102 E CB -0.402 29.297 29.700 -0.002 0.000 0.836 102 E HN 0.492 nan 8.360 nan 0.000 0.520 103 N N 0.586 119.217 118.700 -0.116 0.000 2.336 103 N HA 0.212 4.955 4.740 0.005 0.000 0.189 103 N C -0.013 175.326 175.510 -0.286 0.000 1.113 103 N CA 0.153 53.111 53.050 -0.154 0.000 0.858 103 N CB 0.457 38.877 38.487 -0.112 0.000 0.970 103 N HN 0.238 nan 8.380 nan 0.000 0.471 104 I N 1.001 121.373 120.570 -0.329 0.000 2.331 104 I HA 0.195 4.368 4.170 0.005 0.000 0.292 104 I C -0.322 175.622 176.117 -0.288 0.000 0.998 104 I CA -0.432 60.606 61.300 -0.435 0.000 1.267 104 I CB 0.848 38.436 38.000 -0.687 0.000 1.386 104 I HN -0.093 nan 8.210 nan 0.000 0.476 105 N N 8.156 126.673 118.700 -0.305 0.000 2.399 105 N HA 0.622 5.365 4.740 0.005 0.000 0.280 105 N C -1.184 174.436 175.510 0.182 0.000 1.008 105 N CA -0.485 52.471 53.050 -0.156 0.000 0.894 105 N CB 2.781 40.861 38.487 -0.679 0.000 1.273 105 N HN 0.376 nan 8.380 nan 0.000 0.486 106 L N 1.841 123.254 121.223 0.316 0.000 2.422 106 L HA 0.497 4.840 4.340 0.005 0.000 0.264 106 L C -0.345 176.663 176.870 0.230 0.000 0.984 106 L CA -0.748 54.292 54.840 0.334 0.000 0.819 106 L CB 2.553 44.822 42.059 0.351 0.000 1.330 106 L HN 0.262 nan 8.230 nan 0.000 0.410 107 L N 2.580 123.800 121.223 -0.004 0.000 2.410 107 L HA 0.193 4.536 4.340 0.005 0.000 0.273 107 L C 0.257 177.126 176.870 -0.001 0.000 1.152 107 L CA -0.006 54.714 54.840 -0.200 0.000 0.855 107 L CB 0.453 42.295 42.059 -0.362 0.000 1.129 107 L HN 0.518 nan 8.230 nan 0.000 0.463 108 N N 2.233 120.938 118.700 0.008 0.000 2.469 108 N HA 0.126 4.869 4.740 0.005 0.000 0.239 108 N C 0.873 176.392 175.510 0.015 0.000 1.053 108 N CA -0.099 52.969 53.050 0.029 0.000 0.937 108 N CB 1.601 40.107 38.487 0.032 0.000 1.163 108 N HN 0.677 nan 8.380 nan 0.000 0.509 109 G N 2.510 111.327 108.800 0.028 0.000 2.708 109 G HA2 -0.151 3.812 3.960 0.005 0.000 0.210 109 G HA3 -0.151 3.812 3.960 0.005 0.000 0.210 109 G C 0.688 175.600 174.900 0.019 0.000 1.141 109 G CA 0.139 45.258 45.100 0.030 0.000 0.788 109 G HN 0.604 nan 8.290 nan 0.000 0.531 110 N N 0.398 119.104 118.700 0.009 0.000 2.282 110 N HA 0.226 4.969 4.740 0.005 0.000 0.240 110 N C 0.534 176.043 175.510 -0.002 0.000 1.182 110 N CA -0.103 52.947 53.050 0.001 0.000 0.874 110 N CB 1.124 39.608 38.487 -0.005 0.000 1.126 110 N HN 0.220 nan 8.380 nan 0.000 0.516 111 A N 2.372 125.193 122.820 0.002 0.000 2.488 111 A HA 0.202 4.525 4.320 0.005 0.000 0.249 111 A C -0.586 176.997 177.584 -0.002 0.000 1.083 111 A CA -0.720 51.320 52.037 0.004 0.000 0.768 111 A CB 0.405 19.411 19.000 0.010 0.000 1.017 111 A HN 0.049 nan 8.150 nan 0.000 0.496 112 P HA -0.098 nan 4.420 nan 0.000 0.218 112 P C -0.005 177.291 177.300 -0.008 0.000 1.149 112 P CA 1.158 64.254 63.100 -0.006 0.000 0.817 112 P CB 0.202 31.901 31.700 -0.003 0.000 0.785 113 D N -0.494 119.905 120.400 -0.002 0.000 2.462 113 D HA 0.208 4.851 4.640 0.005 0.000 0.249 113 D C 1.360 177.661 176.300 0.001 0.000 1.117 113 D CA -0.608 53.391 54.000 -0.002 0.000 0.900 113 D CB 0.360 41.163 40.800 0.005 0.000 1.039 113 D HN -0.094 nan 8.370 nan 0.000 0.516 114 I N 1.662 122.226 120.570 -0.011 0.000 2.208 114 I HA -0.265 3.908 4.170 0.005 0.000 0.245 114 I C 1.501 177.619 176.117 0.002 0.000 1.097 114 I CA 0.939 62.233 61.300 -0.011 0.000 1.363 114 I CB 0.174 38.155 38.000 -0.032 0.000 1.051 114 I HN 0.312 nan 8.210 nan 0.000 0.413 115 D N 0.955 121.356 120.400 0.001 0.000 2.144 115 D HA -0.132 4.510 4.640 0.005 0.000 0.199 115 D C 2.227 178.544 176.300 0.028 0.000 0.984 115 D CA 1.513 55.521 54.000 0.012 0.000 0.834 115 D CB -0.093 40.711 40.800 0.007 0.000 0.955 115 D HN 0.368 nan 8.370 nan 0.000 0.465 116 A N 0.941 123.777 122.820 0.026 0.000 1.898 116 A HA -0.186 4.137 4.320 0.005 0.000 0.216 116 A C 2.142 179.760 177.584 0.057 0.000 1.181 116 A CA 1.757 53.817 52.037 0.038 0.000 0.620 116 A CB -0.443 18.575 19.000 0.030 0.000 0.819 116 A HN 0.138 nan 8.150 nan 0.000 0.442 117 E N 0.017 120.247 120.200 0.050 0.000 2.058 117 E HA -0.188 4.165 4.350 0.005 0.000 0.194 117 E C 1.880 178.537 176.600 0.096 0.000 0.997 117 E CA 2.033 58.472 56.400 0.065 0.000 0.801 117 E CB -0.862 28.858 29.700 0.032 0.000 0.746 117 E HN 0.557 nan 8.360 nan 0.000 0.450 118 C N 0.557 119.899 119.300 0.070 0.000 2.429 118 C HA -0.023 4.440 4.460 0.005 0.000 0.277 118 C C 2.758 177.836 174.990 0.147 0.000 1.262 118 C CA 1.052 60.127 59.018 0.096 0.000 1.733 118 C CB -1.083 26.692 27.740 0.058 0.000 2.010 118 C HN 0.508 nan 8.230 nan 0.000 0.483 119 R N 0.928 121.491 120.500 0.105 0.000 2.073 119 R HA -0.176 4.167 4.340 0.005 0.000 0.234 119 R C 2.173 178.542 176.300 0.115 0.000 1.134 119 R CA 1.718 57.874 56.100 0.094 0.000 0.952 119 R CB -0.393 29.944 30.300 0.062 0.000 0.850 119 R HN 0.600 nan 8.270 nan 0.000 0.433 120 Q N -0.932 118.945 119.800 0.128 0.000 2.226 120 Q HA -0.213 4.130 4.340 0.005 0.000 0.204 120 Q C 1.674 177.798 176.000 0.206 0.000 0.975 120 Q CA 1.514 57.400 55.803 0.138 0.000 0.866 120 Q CB -0.148 28.668 28.738 0.129 0.000 0.915 120 Q HN 0.416 nan 8.270 nan 0.000 0.440 121 Y N 1.509 121.870 120.300 0.102 0.000 2.200 121 Y HA -0.166 4.388 4.550 0.006 0.000 0.290 121 Y C 2.076 178.034 175.900 0.097 0.000 1.137 121 Y CA 1.238 59.425 58.100 0.146 0.000 1.163 121 Y CB 0.283 38.832 38.460 0.147 0.000 0.988 121 Y HN 0.026 nan 8.280 nan 0.000 0.518 122 E N 0.225 120.512 120.200 0.145 0.000 2.106 122 E HA -0.196 4.156 4.350 0.005 0.000 0.192 122 E C 1.957 178.538 176.600 -0.031 0.000 0.984 122 E CA 1.408 57.818 56.400 0.017 0.000 0.806 122 E CB -0.153 29.581 29.700 0.056 0.000 0.750 122 E HN 0.669 nan 8.360 nan 0.000 0.458 123 E N 0.521 120.733 120.200 0.020 0.000 2.150 123 E HA -0.127 4.226 4.350 0.005 0.000 0.193 123 E C 2.040 178.639 176.600 -0.001 0.000 0.985 123 E CA 0.529 56.934 56.400 0.008 0.000 0.814 123 E CB 0.114 29.832 29.700 0.030 0.000 0.752 123 E HN -0.072 nan 8.360 nan 0.000 0.466 124 K N 0.870 121.288 120.400 0.031 0.000 2.217 124 K HA -0.043 4.280 4.320 0.005 0.000 0.202 124 K C 1.867 178.547 176.600 0.134 0.000 1.051 124 K CA 0.648 57.006 56.287 0.118 0.000 0.952 124 K CB -0.016 32.637 32.500 0.256 0.000 0.736 124 K HN 0.191 nan 8.250 nan 0.000 0.453 125 I N 0.283 120.737 120.570 -0.193 0.000 2.286 125 I HA -0.223 3.949 4.170 0.005 0.000 0.245 125 I C 2.440 178.475 176.117 -0.136 0.000 1.104 125 I CA 0.736 61.770 61.300 -0.443 0.000 1.397 125 I CB -0.184 37.432 38.000 -0.640 0.000 1.072 125 I HN 0.031 nan 8.210 nan 0.000 0.417 126 R N 1.864 122.305 120.500 -0.098 0.000 2.105 126 R HA -0.174 4.169 4.340 0.005 0.000 0.239 126 R C 2.338 178.615 176.300 -0.038 0.000 1.135 126 R CA 2.273 58.340 56.100 -0.055 0.000 0.967 126 R CB -0.920 29.355 30.300 -0.041 0.000 0.861 126 R HN 0.462 nan 8.270 nan 0.000 0.442 127 S N -1.057 114.604 115.700 -0.065 0.000 2.400 127 S HA -0.171 4.302 4.470 0.005 0.000 0.232 127 S C 1.735 176.236 174.600 -0.165 0.000 1.025 127 S CA 1.117 59.233 58.200 -0.141 0.000 0.993 127 S CB -0.606 62.455 63.200 -0.233 0.000 0.808 127 S HN 0.468 nan 8.310 nan 0.000 0.478 128 Y N 2.213 122.521 120.300 0.013 0.000 2.523 128 Y HA 0.373 4.925 4.550 0.003 0.000 0.279 128 Y C 2.233 178.124 175.900 -0.015 0.000 1.139 128 Y CA -0.027 58.088 58.100 0.025 0.000 1.296 128 Y CB -0.187 38.309 38.460 0.060 0.000 1.045 128 Y HN 0.513 nan 8.280 nan 0.000 0.538 129 G N 0.601 109.449 108.800 0.080 0.000 4.686 129 G HA2 -0.262 3.701 3.960 0.005 0.000 0.235 129 G HA3 -0.262 3.701 3.960 0.005 0.000 0.235 129 G C 0.065 174.941 174.900 -0.041 0.000 1.589 129 G CA 0.086 45.203 45.100 0.027 0.000 1.172 129 G HN 0.391 nan 8.290 nan 0.000 0.660 130 K N -0.360 119.969 120.400 -0.119 0.000 2.556 130 K HA 0.738 5.061 4.320 0.005 0.000 0.274 130 K C -0.859 175.455 176.600 -0.476 0.000 0.966 130 K CA -1.147 55.005 56.287 -0.225 0.000 0.865 130 K CB 1.656 34.072 32.500 -0.140 0.000 1.444 130 K HN 0.409 nan 8.250 nan 0.000 0.433 131 I N 3.831 124.168 120.570 -0.388 0.000 2.379 131 I HA 0.070 4.243 4.170 0.005 0.000 0.290 131 I C 1.038 176.878 176.117 -0.463 0.000 1.063 131 I CA -0.750 60.271 61.300 -0.465 0.000 1.351 131 I CB 0.500 38.317 38.000 -0.305 0.000 1.410 131 I HN 0.654 nan 8.210 nan 0.000 0.505 132 H N 5.646 124.429 119.070 -0.478 0.000 2.423 132 H HA 0.079 4.638 4.556 0.004 0.000 0.297 132 H C 0.059 175.203 175.328 -0.306 0.000 1.075 132 H CA 0.888 56.614 56.048 -0.536 0.000 1.342 132 H CB 0.263 29.311 29.762 -1.190 0.000 1.395 132 H HN 0.346 nan 8.280 nan 0.000 0.530 133 L N -0.348 120.760 121.223 -0.192 0.000 2.543 133 L HA 0.314 4.657 4.340 0.005 0.000 0.265 133 L C -2.031 174.843 176.870 0.007 0.000 0.945 133 L CA -0.741 54.117 54.840 0.029 0.000 0.869 133 L CB 1.789 43.962 42.059 0.189 0.000 1.294 133 L HN -0.200 nan 8.230 nan 0.000 0.405 134 F N 5.862 125.809 119.950 -0.006 0.000 2.382 134 F HA 0.597 5.125 4.527 0.002 0.000 0.361 134 F C -0.097 175.695 175.800 -0.014 0.000 1.109 134 F CA -0.639 57.352 58.000 -0.014 0.000 1.031 134 F CB 1.536 40.511 39.000 -0.042 0.000 1.234 134 F HN 0.603 nan 8.300 nan 0.000 0.445 135 M N 4.617 124.419 119.600 0.336 0.000 2.249 135 M HA 0.681 5.164 4.480 0.005 0.000 0.351 135 M C -0.097 176.312 176.300 0.182 0.000 1.180 135 M CA 0.196 55.604 55.300 0.180 0.000 1.127 135 M CB 0.908 33.547 32.600 0.065 0.000 1.546 135 M HN 0.709 nan 8.290 nan 0.000 0.461 136 G N 1.776 110.603 108.800 0.044 0.000 2.663 136 G HA2 0.717 4.679 3.960 0.005 0.000 0.299 136 G HA3 0.717 4.679 3.960 0.005 0.000 0.299 136 G C -1.389 173.475 174.900 -0.061 0.000 1.372 136 G CA -0.473 44.614 45.100 -0.022 0.000 0.781 136 G HN 0.954 nan 8.290 nan 0.000 0.491 137 G N -2.133 106.620 108.800 -0.079 0.000 3.175 137 G HA2 0.777 4.740 3.960 0.005 0.000 0.255 137 G HA3 0.777 4.740 3.960 0.005 0.000 0.255 137 G C -1.476 173.390 174.900 -0.056 0.000 1.352 137 G CA -0.374 44.684 45.100 -0.070 0.000 1.037 137 G HN 1.552 nan 8.290 nan 0.000 0.556 138 V N -0.772 119.110 119.914 -0.053 0.000 2.888 138 V HA 0.793 4.916 4.120 0.005 0.000 0.309 138 V C 0.418 176.424 176.094 -0.146 0.000 1.114 138 V CA 0.141 62.404 62.300 -0.062 0.000 0.940 138 V CB 1.716 33.518 31.823 -0.036 0.000 1.021 138 V HN 1.261 nan 8.190 nan 0.000 0.426 139 G N 3.142 111.705 108.800 -0.394 0.000 2.504 139 G HA2 0.269 4.231 3.960 0.005 0.000 0.288 139 G HA3 0.269 4.231 3.960 0.005 0.000 0.288 139 G C 0.544 175.266 174.900 -0.296 0.000 1.182 139 G CA -0.364 44.321 45.100 -0.691 0.000 0.894 139 G HN 0.766 nan 8.290 nan 0.000 0.521 140 N N 0.635 119.230 118.700 -0.175 0.000 2.094 140 N HA -0.141 4.602 4.740 0.005 0.000 0.191 140 N C 1.596 177.112 175.510 0.009 0.000 1.023 140 N CA 1.680 54.712 53.050 -0.030 0.000 0.857 140 N CB -0.099 38.383 38.487 -0.009 0.000 1.013 140 N HN 0.715 nan 8.380 nan 0.000 0.426 141 D N -1.197 119.120 120.400 -0.138 0.000 2.324 141 D HA 0.152 4.795 4.640 0.005 0.000 0.235 141 D C 1.009 177.067 176.300 -0.404 0.000 1.095 141 D CA 0.455 54.252 54.000 -0.339 0.000 0.871 141 D CB -0.582 40.045 40.800 -0.288 0.000 0.906 141 D HN 0.244 nan 8.370 nan 0.000 0.522 142 G N 0.875 109.691 108.800 0.027 0.000 2.136 142 G HA2 -0.285 3.678 3.960 0.005 0.000 0.242 142 G HA3 -0.285 3.678 3.960 0.005 0.000 0.242 142 G C 0.150 175.124 174.900 0.123 0.000 0.989 142 G CA 0.167 45.438 45.100 0.285 0.000 0.682 142 G HN 0.870 nan 8.290 nan 0.000 0.522 143 H N -1.059 118.041 119.070 0.049 0.000 2.683 143 H HA 0.606 5.165 4.556 0.004 0.000 0.339 143 H C -0.096 175.241 175.328 0.014 0.000 1.081 143 H CA -0.487 55.581 56.048 0.033 0.000 1.432 143 H CB 1.704 31.497 29.762 0.052 0.000 1.462 143 H HN 0.279 nan 8.280 nan 0.000 0.557 144 I N 3.698 124.380 120.570 0.186 0.000 2.354 144 I HA 0.417 4.590 4.170 0.005 0.000 0.292 144 I C 0.531 176.645 176.117 -0.004 0.000 0.989 144 I CA 0.406 61.741 61.300 0.058 0.000 1.188 144 I CB 0.616 38.609 38.000 -0.012 0.000 1.342 144 I HN 1.162 nan 8.210 nan 0.000 0.457 145 A N 5.634 128.390 122.820 -0.105 0.000 5.581 145 A HA -0.314 4.009 4.320 0.005 0.000 0.286 145 A C -0.090 177.271 177.584 -0.372 0.000 2.048 145 A CA 1.260 53.132 52.037 -0.274 0.000 0.715 145 A CB -1.311 17.569 19.000 -0.200 0.000 1.192 145 A HN 0.711 nan 8.150 nan 0.000 0.364 146 F N 1.779 121.632 119.950 -0.161 0.000 2.923 146 F HA 0.289 4.819 4.527 0.005 0.000 0.314 146 F C 0.843 176.521 175.800 -0.202 0.000 1.196 146 F CA -0.845 56.972 58.000 -0.305 0.000 1.320 146 F CB -0.003 38.880 39.000 -0.195 0.000 0.953 146 F HN 0.357 nan 8.300 nan 0.000 0.505 147 N N 2.279 120.991 118.700 0.021 0.000 2.739 147 N HA 0.017 4.760 4.740 0.005 0.000 0.266 147 N C 0.340 175.874 175.510 0.041 0.000 1.168 147 N CA 0.083 53.152 53.050 0.032 0.000 1.055 147 N CB 0.462 38.966 38.487 0.029 0.000 1.393 147 N HN 0.248 nan 8.380 nan 0.000 0.514 148 E N 1.300 121.505 120.200 0.008 0.000 2.428 148 E HA 0.125 4.478 4.350 0.005 0.000 0.257 148 E C -2.072 174.494 176.600 -0.057 0.000 1.197 148 E CA -1.397 55.003 56.400 -0.001 0.000 0.974 148 E CB -0.110 29.570 29.700 -0.034 0.000 0.976 148 E HN 0.218 nan 8.360 nan 0.000 0.463 149 P HA -0.074 nan 4.420 nan 0.000 0.264 149 P C -0.213 176.924 177.300 -0.273 0.000 1.179 149 P CA 1.534 64.505 63.100 -0.215 0.000 0.763 149 P CB 0.357 31.904 31.700 -0.255 0.000 0.806 150 A N 1.360 123.869 122.820 -0.518 0.000 3.028 150 A HA -0.166 4.156 4.320 0.005 0.000 0.248 150 A C 0.614 177.992 177.584 -0.343 0.000 1.316 150 A CA 0.770 52.316 52.037 -0.818 0.000 1.003 150 A CB -2.478 16.265 19.000 -0.428 0.000 1.148 150 A HN 0.424 nan 8.150 nan 0.000 0.828 151 S N 0.441 116.045 115.700 -0.160 0.000 2.562 151 S HA 0.533 5.006 4.470 0.005 0.000 0.275 151 S C 0.555 175.218 174.600 0.105 0.000 1.281 151 S CA 0.442 58.640 58.200 -0.003 0.000 1.045 151 S CB 1.481 64.686 63.200 0.008 0.000 0.962 151 S HN 1.326 nan 8.310 nan 0.000 0.503 152 S N 2.048 117.814 115.700 0.111 0.000 2.560 152 S HA 0.127 4.600 4.470 0.005 0.000 0.284 152 S C 1.057 175.715 174.600 0.097 0.000 1.327 152 S CA -0.542 57.732 58.200 0.124 0.000 1.055 152 S CB -0.071 63.177 63.200 0.079 0.000 0.868 152 S HN 0.634 nan 8.310 nan 0.000 0.506 153 L N 3.388 124.666 121.223 0.092 0.000 2.610 153 L HA 0.133 4.476 4.340 0.005 0.000 0.232 153 L C 1.730 178.629 176.870 0.049 0.000 1.149 153 L CA 0.639 55.522 54.840 0.071 0.000 0.872 153 L CB -0.448 41.651 42.059 0.066 0.000 0.992 153 L HN 0.805 nan 8.230 nan 0.000 0.447 154 A N -0.529 122.318 122.820 0.044 0.000 2.637 154 A HA 0.261 4.584 4.320 0.005 0.000 0.293 154 A C 0.844 178.448 177.584 0.033 0.000 1.216 154 A CA -0.304 51.753 52.037 0.033 0.000 0.956 154 A CB -0.033 18.983 19.000 0.027 0.000 1.174 154 A HN 0.264 nan 8.150 nan 0.000 0.525 155 S N 0.070 115.792 115.700 0.038 0.000 2.603 155 S HA 0.651 5.124 4.470 0.005 0.000 0.268 155 S C 0.295 174.915 174.600 0.033 0.000 1.317 155 S CA -0.495 57.727 58.200 0.036 0.000 1.012 155 S CB 1.433 64.657 63.200 0.039 0.000 0.926 155 S HN 0.401 nan 8.310 nan 0.000 0.539 156 R N 0.083 120.605 120.500 0.037 0.000 2.981 156 R HA 0.513 4.856 4.340 0.005 0.000 0.228 156 R C -0.223 176.112 176.300 0.057 0.000 1.421 156 R CA -0.841 55.286 56.100 0.045 0.000 1.073 156 R CB 0.130 30.456 30.300 0.044 0.000 1.568 156 R HN 0.742 nan 8.270 nan 0.000 0.514 157 T N 3.323 117.928 114.554 0.084 0.000 2.853 157 T HA 0.230 4.583 4.350 0.005 0.000 0.298 157 T C 0.442 175.183 174.700 0.069 0.000 0.978 157 T CA 0.178 62.338 62.100 0.100 0.000 1.152 157 T CB 0.128 69.105 68.868 0.180 0.000 0.914 157 T HN 0.425 nan 8.240 nan 0.000 0.539 158 R N 2.449 122.980 120.500 0.052 0.000 2.756 158 R HA 0.514 4.857 4.340 0.005 0.000 0.273 158 R C -1.367 174.952 176.300 0.031 0.000 1.030 158 R CA -1.012 55.109 56.100 0.035 0.000 0.887 158 R CB 1.100 31.419 30.300 0.030 0.000 1.274 158 R HN 0.548 nan 8.270 nan 0.000 0.461 159 I N 0.823 121.403 120.570 0.016 0.000 2.612 159 I HA 0.366 4.538 4.170 0.005 0.000 0.295 159 I C -0.791 175.344 176.117 0.031 0.000 1.011 159 I CA -0.583 60.728 61.300 0.018 0.000 1.326 159 I CB 0.888 38.873 38.000 -0.024 0.000 1.427 159 I HN 0.465 nan 8.210 nan 0.000 0.537 160 K N 4.270 124.705 120.400 0.058 0.000 2.469 160 K HA 0.373 4.696 4.320 0.005 0.000 0.254 160 K C -1.183 175.479 176.600 0.103 0.000 0.939 160 K CA -0.698 55.624 56.287 0.058 0.000 0.812 160 K CB 2.149 34.676 32.500 0.045 0.000 1.301 160 K HN 0.520 nan 8.250 nan 0.000 0.433 161 T N 2.720 117.340 114.554 0.108 0.000 2.728 161 T HA 0.346 4.699 4.350 0.005 0.000 0.296 161 T C 0.560 175.222 174.700 -0.065 0.000 0.940 161 T CA -0.534 61.641 62.100 0.125 0.000 1.013 161 T CB 0.157 69.119 68.868 0.156 0.000 0.912 161 T HN 0.215 nan 8.240 nan 0.000 0.484 162 L N 3.161 124.270 121.223 -0.189 0.000 2.416 162 L HA 0.172 4.515 4.340 0.005 0.000 0.272 162 L C 1.334 178.110 176.870 -0.158 0.000 1.161 162 L CA -0.338 54.356 54.840 -0.243 0.000 0.845 162 L CB 0.112 41.949 42.059 -0.370 0.000 1.119 162 L HN 0.556 nan 8.230 nan 0.000 0.464 163 T N 1.598 116.090 114.554 -0.103 0.000 2.932 163 T HA -0.075 4.278 4.350 0.005 0.000 0.312 163 T C 1.330 176.011 174.700 -0.032 0.000 1.071 163 T CA -0.009 62.064 62.100 -0.044 0.000 1.128 163 T CB 0.312 69.169 68.868 -0.019 0.000 0.984 163 T HN 0.576 nan 8.240 nan 0.000 0.549 164 H N 2.704 121.724 119.070 -0.084 0.000 2.422 164 H HA -0.126 4.433 4.556 0.005 0.000 0.298 164 H C 1.269 176.565 175.328 -0.053 0.000 1.098 164 H CA 1.908 57.908 56.048 -0.081 0.000 1.315 164 H CB 0.340 30.059 29.762 -0.072 0.000 1.382 164 H HN 0.655 nan 8.280 nan 0.000 0.523 165 D N -0.419 119.937 120.400 -0.074 0.000 2.178 165 D HA -0.095 4.548 4.640 0.005 0.000 0.202 165 D C 1.875 178.133 176.300 -0.071 0.000 0.974 165 D CA 1.329 55.276 54.000 -0.087 0.000 0.841 165 D CB -0.196 40.594 40.800 -0.016 0.000 0.953 165 D HN 0.408 nan 8.370 nan 0.000 0.478 166 T N 1.225 115.769 114.554 -0.017 0.000 2.777 166 T HA -0.068 4.285 4.350 0.005 0.000 0.266 166 T C 2.026 176.727 174.700 0.003 0.000 1.040 166 T CA 0.644 62.790 62.100 0.077 0.000 1.141 166 T CB 0.066 69.011 68.868 0.128 0.000 0.868 166 T HN 0.143 nan 8.240 nan 0.000 0.444 167 R N 0.545 120.971 120.500 -0.124 0.000 2.081 167 R HA -0.022 4.321 4.340 0.005 0.000 0.235 167 R C 2.491 178.684 176.300 -0.178 0.000 1.131 167 R CA 0.970 56.965 56.100 -0.176 0.000 0.960 167 R CB -0.888 29.259 30.300 -0.255 0.000 0.856 167 R HN 0.255 nan 8.270 nan 0.000 0.436 168 V N 1.211 120.960 119.914 -0.275 0.000 2.427 168 V HA -0.219 3.904 4.120 0.005 0.000 0.248 168 V C 2.497 178.532 176.094 -0.097 0.000 1.051 168 V CA 1.900 64.066 62.300 -0.224 0.000 1.048 168 V CB -0.618 31.031 31.823 -0.291 0.000 0.666 168 V HN 0.385 nan 8.190 nan 0.000 0.456 169 A N 0.327 123.115 122.820 -0.053 0.000 1.898 169 A HA -0.192 4.130 4.320 0.005 0.000 0.216 169 A C 1.942 179.544 177.584 0.029 0.000 1.181 169 A CA 1.979 54.017 52.037 0.001 0.000 0.620 169 A CB -0.569 18.462 19.000 0.051 0.000 0.819 169 A HN 0.584 nan 8.150 nan 0.000 0.442 170 N N 0.326 119.095 118.700 0.114 0.000 2.463 170 N HA -0.074 4.669 4.740 0.005 0.000 0.181 170 N C 1.752 177.404 175.510 0.236 0.000 1.078 170 N CA 1.164 54.374 53.050 0.267 0.000 0.902 170 N CB -0.315 38.449 38.487 0.461 0.000 0.970 170 N HN 0.622 nan 8.380 nan 0.000 0.451 171 S N 0.550 116.306 115.700 0.093 0.000 2.440 171 S HA -0.128 4.345 4.470 0.005 0.000 0.238 171 S C 1.847 176.482 174.600 0.059 0.000 1.010 171 S CA 0.526 58.794 58.200 0.114 0.000 0.972 171 S CB -0.189 63.013 63.200 0.004 0.000 0.774 171 S HN 0.213 nan 8.310 nan 0.000 0.501 172 R N 0.047 120.445 120.500 -0.169 0.000 2.119 172 R HA -0.110 4.233 4.340 0.005 0.000 0.246 172 R C 1.304 177.389 176.300 -0.358 0.000 1.146 172 R CA 2.084 57.947 56.100 -0.396 0.000 0.962 172 R CB -0.492 29.290 30.300 -0.865 0.000 0.863 172 R HN 0.587 nan 8.270 nan 0.000 0.442 173 F N -1.738 118.288 119.950 0.127 0.000 2.797 173 F HA 0.112 4.642 4.527 0.005 0.000 0.302 173 F C 0.475 176.104 175.800 -0.285 0.000 1.130 173 F CA 0.172 58.143 58.000 -0.048 0.000 1.387 173 F CB 0.244 39.211 39.000 -0.055 0.000 1.107 173 F HN -0.134 nan 8.300 nan 0.000 0.577 174 F N 0.281 120.336 119.950 0.174 0.000 2.831 174 F HA 0.268 4.798 4.527 0.004 0.000 0.355 174 F C 0.210 176.048 175.800 0.064 0.000 1.341 174 F CA -1.104 56.972 58.000 0.127 0.000 1.201 174 F CB -0.445 38.595 39.000 0.068 0.000 1.058 174 F HN -0.086 nan 8.300 nan 0.000 0.514 175 D N 1.133 121.618 120.400 0.141 0.000 2.737 175 D HA -0.306 4.336 4.640 0.005 0.000 0.233 175 D C 0.104 176.446 176.300 0.071 0.000 1.155 175 D CA 1.246 55.298 54.000 0.087 0.000 0.667 175 D CB -1.054 39.795 40.800 0.082 0.000 1.060 175 D HN 0.675 nan 8.370 nan 0.000 0.427 176 N N -0.805 117.933 118.700 0.063 0.000 2.800 176 N HA -0.217 4.526 4.740 0.005 0.000 0.250 176 N C -0.634 174.896 175.510 0.034 0.000 1.078 176 N CA 1.276 54.345 53.050 0.031 0.000 0.804 176 N CB -0.407 38.086 38.487 0.009 0.000 1.135 176 N HN 0.379 nan 8.380 nan 0.000 0.565 177 D N 0.097 120.534 120.400 0.062 0.000 2.454 177 D HA 0.337 4.979 4.640 0.005 0.000 0.225 177 D C 1.067 177.359 176.300 -0.014 0.000 1.081 177 D CA -0.511 53.506 54.000 0.028 0.000 0.864 177 D CB 0.931 41.755 40.800 0.041 0.000 1.040 177 D HN -0.060 nan 8.370 nan 0.000 0.517 178 V N 3.944 123.831 119.914 -0.045 0.000 2.453 178 V HA -0.261 3.862 4.120 0.005 0.000 0.252 178 V C 1.852 177.856 176.094 -0.150 0.000 1.068 178 V CA 1.406 63.642 62.300 -0.105 0.000 1.070 178 V CB -0.519 31.251 31.823 -0.089 0.000 0.664 178 V HN 0.584 nan 8.190 nan 0.000 0.461 179 N N 0.138 118.776 118.700 -0.103 0.000 2.443 179 N HA -0.155 4.588 4.740 0.005 0.000 0.184 179 N C 1.763 177.164 175.510 -0.183 0.000 1.037 179 N CA 0.979 53.958 53.050 -0.119 0.000 0.896 179 N CB -0.233 38.213 38.487 -0.068 0.000 0.959 179 N HN 0.614 nan 8.380 nan 0.000 0.442 180 Q N 0.097 119.773 119.800 -0.207 0.000 2.398 180 Q HA 0.113 4.456 4.340 0.005 0.000 0.204 180 Q C 0.023 175.550 176.000 -0.790 0.000 0.932 180 Q CA 0.166 55.793 55.803 -0.294 0.000 0.916 180 Q CB 0.659 29.375 28.738 -0.037 0.000 1.024 180 Q HN 0.126 nan 8.270 nan 0.000 0.504 181 V N 3.685 123.094 119.914 -0.842 0.000 2.508 181 V HA 0.115 4.238 4.120 0.005 0.000 0.281 181 V C -2.115 173.477 176.094 -0.838 0.000 1.041 181 V CA -1.387 60.213 62.300 -1.168 0.000 1.016 181 V CB 0.412 31.835 31.823 -0.666 0.000 0.984 181 V HN 0.050 nan 8.190 nan 0.000 0.478 182 P HA 0.102 nan 4.420 nan 0.000 0.266 182 P C 0.393 177.385 177.300 -0.513 0.000 1.195 182 P CA 0.069 62.783 63.100 -0.643 0.000 0.768 182 P CB 0.473 31.767 31.700 -0.677 0.000 0.838 183 K N 1.447 121.537 120.400 -0.517 0.000 2.365 183 K HA 0.020 4.343 4.320 0.005 0.000 0.197 183 K C -0.055 176.025 176.600 -0.868 0.000 1.042 183 K CA 0.901 56.745 56.287 -0.739 0.000 0.987 183 K CB -0.043 31.857 32.500 -1.000 0.000 0.779 183 K HN 0.491 nan 8.250 nan 0.000 0.484 184 Y N -0.524 119.694 120.300 -0.137 0.000 2.609 184 Y HA 0.645 5.198 4.550 0.005 0.000 0.342 184 Y C -0.485 175.378 175.900 -0.062 0.000 1.058 184 Y CA -1.571 56.466 58.100 -0.105 0.000 1.055 184 Y CB 2.008 40.424 38.460 -0.073 0.000 1.292 184 Y HN -0.182 nan 8.280 nan 0.000 0.476 185 A N 1.025 123.915 122.820 0.117 0.000 2.594 185 A HA 0.688 5.011 4.320 0.005 0.000 0.296 185 A C -2.402 175.249 177.584 0.112 0.000 1.061 185 A CA -0.626 51.471 52.037 0.101 0.000 0.689 185 A CB 1.163 20.184 19.000 0.036 0.000 1.280 185 A HN 0.500 nan 8.150 nan 0.000 0.406 186 L N 1.322 122.603 121.223 0.097 0.000 2.292 186 L HA 0.792 5.135 4.340 0.005 0.000 0.284 186 L C 0.697 177.620 176.870 0.089 0.000 1.065 186 L CA 0.569 55.444 54.840 0.058 0.000 0.806 186 L CB 1.229 43.286 42.059 -0.003 0.000 1.175 186 L HN 0.878 nan 8.230 nan 0.000 0.431 187 T N 2.360 116.963 114.554 0.082 0.000 2.868 187 T HA 0.598 4.951 4.350 0.005 0.000 0.306 187 T C -0.865 173.876 174.700 0.068 0.000 1.224 187 T CA -0.569 61.581 62.100 0.084 0.000 1.012 187 T CB 1.276 70.218 68.868 0.124 0.000 1.221 187 T HN 0.415 nan 8.240 nan 0.000 0.499 188 V N 2.129 122.088 119.914 0.076 0.000 2.775 188 V HA 0.829 4.952 4.120 0.005 0.000 0.299 188 V C 0.999 177.104 176.094 0.020 0.000 1.062 188 V CA -0.032 62.323 62.300 0.091 0.000 1.063 188 V CB 0.339 32.229 31.823 0.112 0.000 0.994 188 V HN 1.036 nan 8.190 nan 0.000 0.483 189 G N 1.978 110.795 108.800 0.028 0.000 2.588 189 G HA2 0.401 4.363 3.960 0.005 0.000 0.281 189 G HA3 0.401 4.363 3.960 0.005 0.000 0.281 189 G C 0.742 175.632 174.900 -0.015 0.000 1.236 189 G CA -0.150 44.958 45.100 0.013 0.000 0.969 189 G HN 0.859 nan 8.290 nan 0.000 0.504 190 V N 1.061 120.974 119.914 -0.001 0.000 2.343 190 V HA -0.099 4.024 4.120 0.005 0.000 0.247 190 V C 3.048 179.145 176.094 0.004 0.000 1.051 190 V CA 2.399 64.697 62.300 -0.004 0.000 1.036 190 V CB -0.998 30.841 31.823 0.027 0.000 0.654 190 V HN 0.831 nan 8.190 nan 0.000 0.451 191 G N -0.320 108.491 108.800 0.017 0.000 2.432 191 G HA2 -0.220 3.743 3.960 0.005 0.000 0.219 191 G HA3 -0.220 3.743 3.960 0.005 0.000 0.219 191 G C 1.663 176.575 174.900 0.020 0.000 1.135 191 G CA 1.487 46.601 45.100 0.023 0.000 0.767 191 G HN 0.489 nan 8.290 nan 0.000 0.550 192 T N 1.407 115.967 114.554 0.010 0.000 2.777 192 T HA -0.023 4.330 4.350 0.005 0.000 0.266 192 T C 2.410 177.114 174.700 0.006 0.000 1.040 192 T CA 0.866 62.975 62.100 0.015 0.000 1.141 192 T CB -0.174 68.712 68.868 0.031 0.000 0.868 192 T HN 0.171 nan 8.240 nan 0.000 0.444 193 L N 0.404 121.583 121.223 -0.074 0.000 2.093 193 L HA 0.054 4.396 4.340 0.005 0.000 0.208 193 L C 2.387 179.272 176.870 0.025 0.000 1.085 193 L CA 0.901 55.652 54.840 -0.148 0.000 0.755 193 L CB -0.573 41.312 42.059 -0.289 0.000 0.904 193 L HN 0.224 nan 8.230 nan 0.000 0.435 194 L N -0.351 120.918 121.223 0.076 0.000 2.353 194 L HA -0.183 4.160 4.340 0.005 0.000 0.220 194 L C 1.466 178.439 176.870 0.172 0.000 1.133 194 L CA 0.648 55.609 54.840 0.202 0.000 0.798 194 L CB -0.436 41.693 42.059 0.116 0.000 0.922 194 L HN 0.275 nan 8.230 nan 0.000 0.445 195 D N 0.269 120.733 120.400 0.107 0.000 2.355 195 D HA 0.086 4.729 4.640 0.005 0.000 0.218 195 D C 0.964 177.325 176.300 0.101 0.000 1.004 195 D CA 0.243 54.285 54.000 0.071 0.000 0.880 195 D CB 0.137 40.954 40.800 0.028 0.000 0.911 195 D HN 0.199 nan 8.370 nan 0.000 0.528 196 A N 0.498 123.431 122.820 0.189 0.000 2.351 196 A HA 0.099 4.421 4.320 0.005 0.000 0.257 196 A C 1.414 179.149 177.584 0.252 0.000 1.087 196 A CA -0.294 51.851 52.037 0.179 0.000 0.798 196 A CB 0.704 19.843 19.000 0.231 0.000 1.033 196 A HN 0.038 nan 8.150 nan 0.000 0.488 197 E N 0.178 120.465 120.200 0.144 0.000 2.072 197 E HA -0.123 4.230 4.350 0.005 0.000 0.191 197 E C 0.450 177.228 176.600 0.297 0.000 0.985 197 E CA 1.340 57.844 56.400 0.175 0.000 0.801 197 E CB 0.152 29.932 29.700 0.132 0.000 0.750 197 E HN 0.738 nan 8.360 nan 0.000 0.452 198 E N -0.528 119.811 120.200 0.231 0.000 2.331 198 E HA 0.344 4.696 4.350 0.005 0.000 0.275 198 E C -1.799 174.829 176.600 0.048 0.000 0.895 198 E CA -0.640 55.878 56.400 0.196 0.000 0.753 198 E CB 2.222 32.052 29.700 0.216 0.000 1.216 198 E HN -0.101 nan 8.360 nan 0.000 0.434 199 V N 4.510 124.345 119.914 -0.131 0.000 2.604 199 V HA 0.516 4.639 4.120 0.005 0.000 0.305 199 V C -0.296 175.768 176.094 -0.050 0.000 1.043 199 V CA -0.731 61.491 62.300 -0.130 0.000 0.888 199 V CB 1.745 33.356 31.823 -0.352 0.000 0.995 199 V HN 0.796 nan 8.190 nan 0.000 0.429 200 M N 5.874 125.480 119.600 0.010 0.000 2.106 200 M HA 0.565 5.048 4.480 0.005 0.000 0.288 200 M C -1.978 174.311 176.300 -0.019 0.000 0.941 200 M CA -0.457 54.845 55.300 0.004 0.000 0.934 200 M CB 1.159 33.806 32.600 0.078 0.000 1.551 200 M HN 0.433 nan 8.290 nan 0.000 0.437 201 I N 5.059 125.591 120.570 -0.064 0.000 2.392 201 I HA 0.403 4.576 4.170 0.005 0.000 0.295 201 I C -0.686 175.380 176.117 -0.084 0.000 0.985 201 I CA -0.815 60.443 61.300 -0.071 0.000 1.221 201 I CB 1.480 39.432 38.000 -0.080 0.000 1.366 201 I HN 0.599 nan 8.210 nan 0.000 0.467 202 L N 6.711 127.889 121.223 -0.075 0.000 2.282 202 L HA 0.481 4.824 4.340 0.005 0.000 0.288 202 L C -0.155 176.671 176.870 -0.073 0.000 1.033 202 L CA -0.460 54.334 54.840 -0.078 0.000 0.807 202 L CB 1.572 43.587 42.059 -0.072 0.000 1.209 202 L HN 0.203 nan 8.230 nan 0.000 0.423 203 V N 5.617 125.483 119.914 -0.080 0.000 2.407 203 V HA 0.573 4.696 4.120 0.005 0.000 0.291 203 V C -0.262 175.799 176.094 -0.055 0.000 1.018 203 V CA -0.586 61.675 62.300 -0.065 0.000 0.842 203 V CB 1.796 33.573 31.823 -0.076 0.000 0.996 203 V HN 0.488 nan 8.190 nan 0.000 0.426 204 L N 3.873 125.076 121.223 -0.033 0.000 2.431 204 L HA 0.946 5.289 4.340 0.005 0.000 0.266 204 L C 0.383 177.248 176.870 -0.009 0.000 0.978 204 L CA -0.469 54.359 54.840 -0.021 0.000 0.822 204 L CB 2.167 44.220 42.059 -0.010 0.000 1.310 204 L HN 0.932 nan 8.230 nan 0.000 0.409 205 G N 0.969 109.764 108.800 -0.008 0.000 2.721 205 G HA2 -0.191 3.772 3.960 0.005 0.000 0.686 205 G HA3 -0.191 3.772 3.960 0.005 0.000 0.686 205 G C 0.514 175.412 174.900 -0.003 0.000 1.236 205 G CA -0.161 44.939 45.100 -0.001 0.000 0.786 205 G HN 0.873 nan 8.290 nan 0.000 0.616 206 S N 0.018 115.718 115.700 0.000 0.000 2.440 206 S HA -0.160 4.312 4.470 0.005 0.000 0.238 206 S C 1.875 176.479 174.600 0.007 0.000 1.010 206 S CA 1.879 60.079 58.200 0.001 0.000 0.972 206 S CB -0.160 63.041 63.200 0.002 0.000 0.774 206 S HN 0.792 nan 8.310 nan 0.000 0.501 207 Q N 0.609 120.415 119.800 0.011 0.000 2.291 207 Q HA -0.006 4.336 4.340 0.005 0.000 0.206 207 Q C 1.239 177.254 176.000 0.025 0.000 0.976 207 Q CA 0.840 56.654 55.803 0.018 0.000 0.875 207 Q CB -0.008 28.740 28.738 0.017 0.000 0.927 207 Q HN 0.482 nan 8.270 nan 0.000 0.450 208 K N -0.831 119.577 120.400 0.014 0.000 2.374 208 K HA 0.193 4.516 4.320 0.005 0.000 0.196 208 K C 1.532 178.135 176.600 0.005 0.000 1.023 208 K CA 0.461 56.757 56.287 0.015 0.000 1.103 208 K CB 0.401 32.898 32.500 -0.004 0.000 0.848 208 K HN 0.070 nan 8.250 nan 0.000 0.528 209 A N 1.838 124.657 122.820 -0.002 0.000 1.927 209 A HA -0.167 4.155 4.320 0.005 0.000 0.220 209 A C 2.161 179.719 177.584 -0.044 0.000 1.185 209 A CA 1.386 53.410 52.037 -0.021 0.000 0.639 209 A CB -0.613 18.378 19.000 -0.014 0.000 0.820 209 A HN 0.222 nan 8.150 nan 0.000 0.451 210 L N -1.327 119.880 121.223 -0.026 0.000 2.109 210 L HA -0.127 4.216 4.340 0.005 0.000 0.207 210 L C 3.088 179.822 176.870 -0.226 0.000 1.086 210 L CA 0.863 55.644 54.840 -0.099 0.000 0.760 210 L CB -0.548 41.523 42.059 0.020 0.000 0.910 210 L HN 0.461 nan 8.230 nan 0.000 0.437 211 A N -0.043 122.768 122.820 -0.015 0.000 1.898 211 A HA -0.184 4.139 4.320 0.005 0.000 0.216 211 A C 2.281 179.824 177.584 -0.068 0.000 1.181 211 A CA 1.211 53.284 52.037 0.060 0.000 0.620 211 A CB -0.627 18.471 19.000 0.163 0.000 0.819 211 A HN 0.339 nan 8.150 nan 0.000 0.442 212 L N -0.542 120.640 121.223 -0.068 0.000 2.046 212 L HA -0.220 4.123 4.340 0.005 0.000 0.208 212 L C 2.796 179.601 176.870 -0.108 0.000 1.077 212 L CA 2.293 57.086 54.840 -0.079 0.000 0.747 212 L CB -0.518 41.500 42.059 -0.068 0.000 0.896 212 L HN 0.667 nan 8.230 nan 0.000 0.432 213 Q N -0.439 119.274 119.800 -0.145 0.000 2.050 213 Q HA -0.215 4.128 4.340 0.005 0.000 0.202 213 Q C 2.127 177.991 176.000 -0.226 0.000 0.980 213 Q CA 1.805 57.512 55.803 -0.159 0.000 0.840 213 Q CB -0.026 28.610 28.738 -0.170 0.000 0.898 213 Q HN 0.586 nan 8.270 nan 0.000 0.424 214 A N 0.826 123.412 122.820 -0.391 0.000 1.908 214 A HA -0.146 4.176 4.320 0.005 0.000 0.218 214 A C 2.261 179.710 177.584 -0.225 0.000 1.181 214 A CA 1.804 53.543 52.037 -0.497 0.000 0.627 214 A CB -0.905 17.459 19.000 -1.060 0.000 0.818 214 A HN 0.566 nan 8.150 nan 0.000 0.445 215 A N -0.814 121.924 122.820 -0.137 0.000 1.873 215 A HA 0.045 4.368 4.320 0.005 0.000 0.215 215 A C 2.234 179.796 177.584 -0.037 0.000 1.186 215 A CA 1.898 53.905 52.037 -0.050 0.000 0.616 215 A CB -0.787 18.192 19.000 -0.035 0.000 0.823 215 A HN 0.398 nan 8.150 nan 0.000 0.442 216 V N -0.373 119.515 119.914 -0.042 0.000 2.379 216 V HA -0.103 4.020 4.120 0.005 0.000 0.243 216 V C 2.095 178.194 176.094 0.008 0.000 1.035 216 V CA 1.935 64.241 62.300 0.009 0.000 1.035 216 V CB -0.588 31.261 31.823 0.043 0.000 0.673 216 V HN 0.622 nan 8.190 nan 0.000 0.457 217 E N -0.010 120.168 120.200 -0.036 0.000 2.431 217 E HA 0.209 4.562 4.350 0.005 0.000 0.200 217 E C 1.254 177.812 176.600 -0.069 0.000 0.995 217 E CA 0.334 56.706 56.400 -0.046 0.000 0.915 217 E CB 0.371 30.039 29.700 -0.052 0.000 0.930 217 E HN 0.580 nan 8.360 nan 0.000 0.496 218 G N 0.579 109.318 108.800 -0.102 0.000 2.588 218 G HA2 0.211 4.174 3.960 0.005 0.000 0.278 218 G HA3 0.211 4.174 3.960 0.005 0.000 0.278 218 G C -0.043 174.826 174.900 -0.051 0.000 1.307 218 G CA -0.565 44.470 45.100 -0.108 0.000 1.016 218 G HN 0.135 nan 8.290 nan 0.000 0.503 219 C N -1.547 117.735 119.300 -0.030 0.000 2.325 219 C HA 0.516 4.978 4.460 0.005 0.000 0.370 219 C C 0.686 175.694 174.990 0.030 0.000 1.217 219 C CA -0.640 58.379 59.018 0.002 0.000 2.254 219 C CB 1.220 28.965 27.740 0.009 0.000 2.282 219 C HN 0.446 nan 8.230 nan 0.000 0.564 220 V N 3.389 123.325 119.914 0.037 0.000 2.521 220 V HA 0.271 4.394 4.120 0.005 0.000 0.286 220 V C 0.060 176.200 176.094 0.076 0.000 1.034 220 V CA 0.579 62.913 62.300 0.057 0.000 1.045 220 V CB -0.066 31.782 31.823 0.042 0.000 0.974 220 V HN 1.119 nan 8.190 nan 0.000 0.480 221 N N 1.231 120.006 118.700 0.126 0.000 2.859 221 N HA 0.281 5.024 4.740 0.005 0.000 0.250 221 N C 0.015 175.674 175.510 0.248 0.000 1.341 221 N CA -0.656 52.492 53.050 0.164 0.000 0.881 221 N CB 0.917 39.534 38.487 0.216 0.000 1.516 221 N HN 0.706 nan 8.380 nan 0.000 0.503 222 H N -0.209 118.914 119.070 0.088 0.000 2.539 222 H HA 0.289 4.847 4.556 0.005 0.000 0.269 222 H C 0.413 175.765 175.328 0.041 0.000 0.980 222 H CA -0.475 55.611 56.048 0.065 0.000 1.152 222 H CB 0.206 29.993 29.762 0.041 0.000 1.407 222 H HN 0.314 nan 8.280 nan 0.000 0.564 223 M N 0.059 119.759 119.600 0.168 0.000 2.334 223 M HA 0.003 4.486 4.480 0.005 0.000 0.266 223 M C -0.353 175.790 176.300 -0.261 0.000 1.082 223 M CA 0.702 55.936 55.300 -0.111 0.000 1.141 223 M CB -0.246 32.321 32.600 -0.055 0.000 1.380 223 M HN 0.425 nan 8.290 nan 0.000 0.440 224 W N 1.208 122.543 121.300 0.059 0.000 2.374 224 W HA 0.246 4.908 4.660 0.004 0.000 0.302 224 W C 1.380 177.930 176.519 0.051 0.000 0.942 224 W CA -0.391 56.980 57.345 0.044 0.000 1.666 224 W CB -0.067 29.412 29.460 0.031 0.000 1.593 224 W HN 0.197 nan 8.180 nan 0.000 0.412 225 T N -1.984 112.682 114.554 0.187 0.000 2.897 225 T HA -0.283 4.070 4.350 0.005 0.000 0.271 225 T C 1.672 176.449 174.700 0.129 0.000 1.084 225 T CA 1.009 63.196 62.100 0.145 0.000 1.123 225 T CB -0.039 68.889 68.868 0.099 0.000 0.865 225 T HN 0.256 nan 8.240 nan 0.000 0.496 226 I N 2.931 123.592 120.570 0.151 0.000 2.850 226 I HA -0.095 4.077 4.170 0.005 0.000 0.266 226 I C 2.303 178.469 176.117 0.082 0.000 1.257 226 I CA 0.762 62.119 61.300 0.096 0.000 1.465 226 I CB -0.475 37.583 38.000 0.097 0.000 1.091 226 I HN 0.482 nan 8.210 nan 0.000 0.467 227 S N -0.868 114.903 115.700 0.118 0.000 2.555 227 S HA -0.169 4.304 4.470 0.005 0.000 0.230 227 S C 2.285 176.930 174.600 0.074 0.000 0.978 227 S CA 0.533 58.786 58.200 0.089 0.000 0.934 227 S CB -1.789 61.479 63.200 0.114 0.000 0.766 227 S HN 0.697 nan 8.310 nan 0.000 0.533 228 C N 0.869 120.214 119.300 0.075 0.000 2.432 228 C HA 0.199 4.662 4.460 0.005 0.000 0.282 228 C C 2.302 177.336 174.990 0.074 0.000 1.388 228 C CA -0.120 58.939 59.018 0.069 0.000 1.777 228 C CB -1.893 25.883 27.740 0.060 0.000 1.882 228 C HN 0.583 nan 8.230 nan 0.000 0.520 229 L N 0.713 121.971 121.223 0.057 0.000 2.265 229 L HA -0.151 4.192 4.340 0.005 0.000 0.215 229 L C 2.971 179.895 176.870 0.090 0.000 1.117 229 L CA 1.399 56.277 54.840 0.064 0.000 0.782 229 L CB -0.767 41.297 42.059 0.009 0.000 0.914 229 L HN 0.489 nan 8.230 nan 0.000 0.441 230 Q N -0.088 119.754 119.800 0.069 0.000 2.364 230 Q HA -0.105 4.238 4.340 0.005 0.000 0.207 230 Q C 1.980 178.021 176.000 0.068 0.000 0.970 230 Q CA 0.940 56.781 55.803 0.063 0.000 0.888 230 Q CB 0.068 28.833 28.738 0.046 0.000 0.951 230 Q HN 0.583 nan 8.270 nan 0.000 0.469 231 L N -0.666 120.603 121.223 0.077 0.000 2.585 231 L HA 0.101 4.443 4.340 0.005 0.000 0.226 231 L C 0.946 177.857 176.870 0.068 0.000 1.113 231 L CA -0.137 54.740 54.840 0.061 0.000 0.876 231 L CB 0.092 42.182 42.059 0.051 0.000 1.072 231 L HN 0.217 nan 8.230 nan 0.000 0.468 232 H N 2.619 121.704 119.070 0.026 0.000 2.562 232 H HA 0.156 4.717 4.556 0.007 0.000 0.314 232 H C -1.525 173.825 175.328 0.038 0.000 1.079 232 H CA -1.552 54.514 56.048 0.029 0.000 1.349 232 H CB 1.996 31.774 29.762 0.027 0.000 1.432 232 H HN -0.077 nan 8.280 nan 0.000 0.479 233 P HA -0.045 nan 4.420 nan 0.000 0.226 233 P C -0.083 177.301 177.300 0.141 0.000 1.153 233 P CA 0.876 63.975 63.100 -0.002 0.000 0.777 233 P CB 0.696 32.347 31.700 -0.082 0.000 0.794 234 K N 0.085 120.718 120.400 0.389 0.000 2.814 234 K HA 0.557 4.880 4.320 0.005 0.000 0.205 234 K C -1.415 175.358 176.600 0.288 0.000 1.093 234 K CA -0.386 56.107 56.287 0.344 0.000 1.035 234 K CB 0.989 33.667 32.500 0.297 0.000 1.220 234 K HN -0.101 nan 8.250 nan 0.000 0.576 235 A N 3.727 126.641 122.820 0.156 0.000 2.355 235 A HA 0.771 5.094 4.320 0.005 0.000 0.317 235 A C -0.859 176.716 177.584 -0.015 0.000 1.094 235 A CA -0.720 51.319 52.037 0.005 0.000 0.764 235 A CB 0.697 19.692 19.000 -0.007 0.000 1.230 235 A HN 0.572 nan 8.150 nan 0.000 0.448 236 I N 1.924 122.456 120.570 -0.063 0.000 2.545 236 I HA 0.422 4.595 4.170 0.005 0.000 0.292 236 I C -0.592 175.423 176.117 -0.171 0.000 1.040 236 I CA -0.308 60.916 61.300 -0.126 0.000 1.068 236 I CB 2.251 40.178 38.000 -0.122 0.000 1.251 236 I HN 0.581 nan 8.210 nan 0.000 0.424 237 M N 5.956 125.404 119.600 -0.253 0.000 2.134 237 M HA 0.446 4.929 4.480 0.005 0.000 0.310 237 M C -1.123 174.978 176.300 -0.331 0.000 0.966 237 M CA -0.784 54.368 55.300 -0.247 0.000 0.922 237 M CB 2.233 34.695 32.600 -0.229 0.000 1.537 237 M HN 0.198 nan 8.290 nan 0.000 0.424 238 V N 3.135 122.876 119.914 -0.290 0.000 2.370 238 V HA 0.466 4.588 4.120 0.005 0.000 0.279 238 V C -0.280 175.676 176.094 -0.229 0.000 1.029 238 V CA -0.450 61.644 62.300 -0.343 0.000 0.870 238 V CB 1.062 32.713 31.823 -0.285 0.000 0.984 238 V HN 0.997 nan 8.190 nan 0.000 0.451 239 C N 3.472 122.633 119.300 -0.232 0.000 2.889 239 C HA 0.751 5.214 4.460 0.005 0.000 0.307 239 C C -0.229 174.687 174.990 -0.123 0.000 1.251 239 C CA -0.980 57.945 59.018 -0.155 0.000 1.593 239 C CB 1.786 29.436 27.740 -0.150 0.000 2.104 239 C HN 0.927 nan 8.230 nan 0.000 0.476 240 D N -0.006 120.346 120.400 -0.081 0.000 2.549 240 D HA 0.229 4.872 4.640 0.005 0.000 0.270 240 D C 0.743 177.014 176.300 -0.048 0.000 1.181 240 D CA -0.614 53.352 54.000 -0.057 0.000 1.070 240 D CB 0.312 41.091 40.800 -0.035 0.000 1.154 240 D HN 0.746 nan 8.370 nan 0.000 0.602 241 E N -0.529 119.652 120.200 -0.033 0.000 2.017 241 E HA -0.109 4.244 4.350 0.005 0.000 0.193 241 E C -0.876 175.711 176.600 -0.021 0.000 0.997 241 E CA 1.008 57.393 56.400 -0.025 0.000 0.804 241 E CB -0.957 28.734 29.700 -0.016 0.000 0.757 241 E HN 0.298 nan 8.360 nan 0.000 0.448 242 P HA -0.169 nan 4.420 nan 0.000 0.217 242 P C 1.299 178.589 177.300 -0.017 0.000 1.148 242 P CA 2.025 65.117 63.100 -0.013 0.000 0.828 242 P CB -0.094 31.601 31.700 -0.008 0.000 0.783 243 S N -2.000 113.685 115.700 -0.025 0.000 2.515 243 S HA -0.074 4.399 4.470 0.005 0.000 0.231 243 S C 1.633 176.212 174.600 -0.035 0.000 0.987 243 S CA 1.370 59.551 58.200 -0.031 0.000 0.936 243 S CB -1.629 61.547 63.200 -0.041 0.000 0.766 243 S HN 0.285 nan 8.310 nan 0.000 0.528 244 T N -1.294 113.242 114.554 -0.031 0.000 3.086 244 T HA 0.287 4.640 4.350 0.005 0.000 0.250 244 T C 1.619 176.310 174.700 -0.015 0.000 1.074 244 T CA -0.205 61.881 62.100 -0.024 0.000 0.988 244 T CB -0.329 68.529 68.868 -0.018 0.000 0.988 244 T HN 0.112 nan 8.240 nan 0.000 0.530 245 M N 1.570 121.161 119.600 -0.015 0.000 2.260 245 M HA -0.005 4.477 4.480 0.005 0.000 0.261 245 M C 1.596 177.887 176.300 -0.015 0.000 1.066 245 M CA 1.251 56.544 55.300 -0.012 0.000 1.082 245 M CB -0.864 31.730 32.600 -0.010 0.000 1.388 245 M HN 0.304 nan 8.290 nan 0.000 0.419 246 E N 0.208 120.394 120.200 -0.024 0.000 2.479 246 E HA 0.231 4.584 4.350 0.005 0.000 0.193 246 E C 0.661 177.241 176.600 -0.033 0.000 1.049 246 E CA 0.032 56.413 56.400 -0.033 0.000 0.870 246 E CB 0.156 29.826 29.700 -0.050 0.000 0.944 246 E HN 0.468 nan 8.360 nan 0.000 0.492 247 L N 1.045 122.256 121.223 -0.020 0.000 2.439 247 L HA 0.203 4.546 4.340 0.005 0.000 0.261 247 L C 0.786 177.653 176.870 -0.004 0.000 1.153 247 L CA -0.333 54.504 54.840 -0.006 0.000 0.808 247 L CB 0.616 42.688 42.059 0.022 0.000 1.126 247 L HN -0.297 nan 8.230 nan 0.000 0.460 248 K N 0.364 120.761 120.400 -0.005 0.000 2.237 248 K HA 0.107 4.430 4.320 0.005 0.000 0.270 248 K C 0.944 177.544 176.600 -0.000 0.000 1.015 248 K CA -0.498 55.783 56.287 -0.010 0.000 0.949 248 K CB 1.556 34.043 32.500 -0.023 0.000 0.976 248 K HN 0.328 nan 8.250 nan 0.000 0.472 249 V N 3.584 123.496 119.914 -0.003 0.000 2.282 249 V HA -0.347 3.776 4.120 0.005 0.000 0.249 249 V C 2.270 178.365 176.094 0.002 0.000 1.057 249 V CA 2.130 64.431 62.300 0.002 0.000 1.032 249 V CB -0.694 31.128 31.823 -0.002 0.000 0.645 249 V HN 0.856 nan 8.190 nan 0.000 0.447 250 K N -0.140 120.252 120.400 -0.012 0.000 2.063 250 K HA -0.201 4.122 4.320 0.005 0.000 0.208 250 K C 1.992 178.573 176.600 -0.032 0.000 1.048 250 K CA 2.101 58.374 56.287 -0.023 0.000 0.928 250 K CB -0.989 31.484 32.500 -0.044 0.000 0.713 250 K HN 0.436 nan 8.250 nan 0.000 0.442 251 T N 1.969 116.501 114.554 -0.038 0.000 2.684 251 T HA -0.132 4.221 4.350 0.005 0.000 0.267 251 T C 1.780 176.506 174.700 0.044 0.000 1.036 251 T CA 1.370 63.441 62.100 -0.049 0.000 1.148 251 T CB -0.273 68.603 68.868 0.014 0.000 0.863 251 T HN 0.129 nan 8.240 nan 0.000 0.436 252 L N 1.269 122.550 121.223 0.097 0.000 2.046 252 L HA 0.053 4.396 4.340 0.005 0.000 0.208 252 L C 2.532 179.464 176.870 0.104 0.000 1.077 252 L CA 1.681 56.607 54.840 0.143 0.000 0.747 252 L CB -0.670 41.437 42.059 0.080 0.000 0.896 252 L HN 0.094 nan 8.230 nan 0.000 0.432 253 R N -1.918 118.613 120.500 0.052 0.000 2.080 253 R HA -0.283 4.060 4.340 0.005 0.000 0.236 253 R C 2.401 178.718 176.300 0.028 0.000 1.137 253 R CA 2.167 58.287 56.100 0.034 0.000 0.943 253 R CB -0.739 29.575 30.300 0.022 0.000 0.846 253 R HN 0.460 nan 8.270 nan 0.000 0.431 254 Y N 0.406 120.620 120.300 -0.144 0.000 2.053 254 Y HA -0.282 4.270 4.550 0.004 0.000 0.277 254 Y C 1.824 177.622 175.900 -0.170 0.000 1.159 254 Y CA 2.102 60.065 58.100 -0.228 0.000 1.125 254 Y CB -0.593 37.609 38.460 -0.431 0.000 0.969 254 Y HN 0.042 nan 8.280 nan 0.000 0.492 255 F N 0.521 120.481 119.950 0.016 0.000 2.216 255 F HA -0.219 4.311 4.527 0.004 0.000 0.300 255 F C 2.313 178.039 175.800 -0.123 0.000 1.085 255 F CA 1.367 59.316 58.000 -0.086 0.000 1.326 255 F CB -0.938 38.055 39.000 -0.012 0.000 1.027 255 F HN 0.178 nan 8.300 nan 0.000 0.497 256 N N 0.424 119.173 118.700 0.082 0.000 2.106 256 N HA -0.148 4.595 4.740 0.005 0.000 0.188 256 N C 1.787 177.281 175.510 -0.027 0.000 1.029 256 N CA 1.334 54.396 53.050 0.021 0.000 0.848 256 N CB -0.318 38.180 38.487 0.019 0.000 1.007 256 N HN 0.405 nan 8.380 nan 0.000 0.423 257 E N 0.520 120.676 120.200 -0.072 0.000 2.106 257 E HA -0.124 4.229 4.350 0.005 0.000 0.192 257 E C 1.953 178.481 176.600 -0.121 0.000 0.984 257 E CA 0.463 56.807 56.400 -0.095 0.000 0.806 257 E CB -0.055 29.572 29.700 -0.122 0.000 0.750 257 E HN 0.115 nan 8.360 nan 0.000 0.458 258 L N 1.149 122.255 121.223 -0.195 0.000 2.017 258 L HA -0.171 4.172 4.340 0.005 0.000 0.208 258 L C 1.769 178.608 176.870 -0.050 0.000 1.073 258 L CA 1.622 56.358 54.840 -0.174 0.000 0.745 258 L CB 0.095 42.012 42.059 -0.236 0.000 0.894 258 L HN -0.001 nan 8.230 nan 0.000 0.432 259 E N -0.881 119.308 120.200 -0.019 0.000 2.463 259 E HA 0.162 4.514 4.350 0.005 0.000 0.193 259 E C 1.927 178.537 176.600 0.017 0.000 1.041 259 E CA 0.606 57.010 56.400 0.006 0.000 0.879 259 E CB 0.034 29.717 29.700 -0.029 0.000 0.997 259 E HN 0.458 nan 8.360 nan 0.000 0.478 260 A N 2.237 125.059 122.820 0.002 0.000 1.873 260 A HA -0.299 4.024 4.320 0.005 0.000 0.219 260 A C 2.020 179.622 177.584 0.030 0.000 1.269 260 A CA 1.824 53.867 52.037 0.010 0.000 0.671 260 A CB -0.364 18.635 19.000 -0.001 0.000 0.842 260 A HN 0.124 nan 8.150 nan 0.000 0.460 261 E N -0.577 119.643 120.200 0.033 0.000 2.038 261 E HA -0.224 4.129 4.350 0.005 0.000 0.195 261 E C 1.832 178.477 176.600 0.076 0.000 1.000 261 E CA 1.557 57.984 56.400 0.045 0.000 0.803 261 E CB -0.850 28.872 29.700 0.037 0.000 0.750 261 E HN 0.771 nan 8.360 nan 0.000 0.448 262 N N 1.142 119.904 118.700 0.102 0.000 2.513 262 N HA -0.144 4.599 4.740 0.005 0.000 0.187 262 N C 1.711 177.381 175.510 0.267 0.000 1.056 262 N CA 0.995 54.154 53.050 0.181 0.000 0.907 262 N CB -0.139 38.481 38.487 0.222 0.000 0.954 262 N HN 0.351 nan 8.380 nan 0.000 0.445 263 I N -4.241 116.434 120.570 0.174 0.000 4.018 263 I HA 0.262 4.435 4.170 0.005 0.000 0.337 263 I C -0.372 175.822 176.117 0.128 0.000 1.327 263 I CA -0.250 61.159 61.300 0.181 0.000 1.100 263 I CB 0.248 38.286 38.000 0.062 0.000 1.025 263 I HN -0.120 nan 8.210 nan 0.000 0.396 264 K N 2.327 122.783 120.400 0.095 0.000 2.535 264 K HA 0.356 4.679 4.320 0.005 0.000 0.242 264 K C 1.281 177.915 176.600 0.057 0.000 1.210 264 K CA -0.058 56.267 56.287 0.064 0.000 1.178 264 K CB 0.941 33.467 32.500 0.043 0.000 1.778 264 K HN 0.413 nan 8.250 nan 0.000 0.372 265 G N 1.348 110.188 108.800 0.067 0.000 2.394 265 G HA2 -0.061 3.902 3.960 0.005 0.000 0.214 265 G HA3 -0.061 3.902 3.960 0.005 0.000 0.214 265 G C 0.485 175.403 174.900 0.032 0.000 1.176 265 G CA 0.101 45.227 45.100 0.044 0.000 0.786 265 G HN 0.478 nan 8.290 nan 0.000 0.533 266 L N 0.000 121.245 121.223 0.036 0.000 2.949 266 L HA 0.000 4.343 4.340 0.005 0.000 0.249 266 L CA 0.000 54.856 54.840 0.026 0.000 0.813 266 L CB 0.000 42.072 42.059 0.022 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502