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 3jse_1_R DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMFS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.290 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 R N 1.530 122.033 120.500 0.004 0.000 2.075 5 R HA -0.011 4.329 4.340 0.000 0.000 0.232 5 R C 1.737 178.041 176.300 0.006 0.000 1.126 5 R CA 1.749 57.852 56.100 0.005 0.000 0.963 5 R CB -0.154 30.148 30.300 0.004 0.000 0.858 5 R HN 0.647 nan 8.270 nan 0.000 0.435 6 A N 1.288 124.110 122.820 0.005 0.000 1.898 6 A HA -0.073 4.247 4.320 0.000 0.000 0.216 6 A C 2.385 179.974 177.584 0.008 0.000 1.181 6 A CA 1.513 53.553 52.037 0.005 0.000 0.620 6 A CB -0.765 18.237 19.000 0.003 0.000 0.819 6 A HN 0.371 nan 8.150 nan 0.000 0.442 7 A N -0.002 122.823 122.820 0.008 0.000 1.903 7 A HA -0.179 4.141 4.320 0.000 0.000 0.219 7 A C 2.185 179.777 177.584 0.014 0.000 1.191 7 A CA 1.775 53.818 52.037 0.010 0.000 0.638 7 A CB -0.749 18.257 19.000 0.009 0.000 0.823 7 A HN 0.495 nan 8.150 nan 0.000 0.451 8 L N -0.707 120.524 121.223 0.014 0.000 2.046 8 L HA -0.191 4.149 4.340 0.000 0.000 0.208 8 L C 2.522 179.404 176.870 0.020 0.000 1.077 8 L CA 1.359 56.209 54.840 0.017 0.000 0.747 8 L CB -0.452 41.615 42.059 0.014 0.000 0.896 8 L HN 0.412 nan 8.230 nan 0.000 0.432 9 I N -0.936 119.644 120.570 0.017 0.000 2.252 9 I HA -0.265 3.905 4.170 0.000 0.000 0.245 9 I C 2.616 178.748 176.117 0.024 0.000 1.102 9 I CA 0.868 62.179 61.300 0.019 0.000 1.385 9 I CB -0.202 37.807 38.000 0.014 0.000 1.064 9 I HN 0.294 nan 8.210 nan 0.000 0.414 10 Q N 1.367 121.180 119.800 0.021 0.000 2.084 10 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 10 Q C 1.909 177.928 176.000 0.031 0.000 0.978 10 Q CA 1.738 57.555 55.803 0.024 0.000 0.844 10 Q CB -0.210 28.538 28.738 0.017 0.000 0.898 10 Q HN 0.406 nan 8.270 nan 0.000 0.426 11 N N -0.253 118.466 118.700 0.032 0.000 2.069 11 N HA -0.145 4.595 4.740 0.000 0.000 0.191 11 N C 1.731 177.279 175.510 0.063 0.000 1.031 11 N CA 1.175 54.249 53.050 0.040 0.000 0.852 11 N CB -0.420 38.089 38.487 0.035 0.000 1.018 11 N HN 0.275 nan 8.380 nan 0.000 0.423 12 L N 0.865 122.126 121.223 0.064 0.000 2.013 12 L HA -0.180 4.160 4.340 0.000 0.000 0.212 12 L C 2.462 179.405 176.870 0.122 0.000 1.073 12 L CA 1.424 56.318 54.840 0.089 0.000 0.753 12 L CB -0.235 41.853 42.059 0.048 0.000 0.890 12 L HN 0.192 nan 8.230 nan 0.000 0.432 13 R N -0.599 119.951 120.500 0.084 0.000 2.093 13 R HA -0.097 4.243 4.340 0.000 0.000 0.224 13 R C 1.859 178.208 176.300 0.083 0.000 1.101 13 R CA 1.054 57.206 56.100 0.087 0.000 0.979 13 R CB -0.289 30.045 30.300 0.057 0.000 0.877 13 R HN 0.338 nan 8.270 nan 0.000 0.441 14 D N 0.431 120.866 120.400 0.058 0.000 2.149 14 D HA -0.112 4.528 4.640 0.000 0.000 0.198 14 D C 1.760 178.073 176.300 0.022 0.000 0.990 14 D CA 1.377 55.398 54.000 0.034 0.000 0.839 14 D CB -0.079 40.734 40.800 0.022 0.000 0.948 14 D HN 0.061 nan 8.370 nan 0.000 0.460 15 S N -0.755 114.976 115.700 0.053 0.000 2.377 15 S HA -0.071 4.399 4.470 0.000 0.000 0.223 15 S C 0.343 174.839 174.600 -0.174 0.000 1.030 15 S CA 0.490 58.676 58.200 -0.025 0.000 0.970 15 S CB -0.012 63.237 63.200 0.083 0.000 0.830 15 S HN 0.246 nan 8.310 nan 0.000 0.473 16 Y N 2.472 122.774 120.300 0.003 0.000 2.712 16 Y HA 0.372 4.922 4.550 0.000 0.000 0.328 16 Y C 0.799 176.705 175.900 0.011 0.000 0.995 16 Y CA -1.106 56.994 58.100 0.001 0.000 1.283 16 Y CB 0.294 38.754 38.460 0.001 0.000 1.092 16 Y HN 0.086 nan 8.280 nan 0.000 0.519 17 T N -2.752 111.850 114.554 0.080 0.000 2.880 17 T HA 0.166 4.516 4.350 0.000 0.000 0.279 17 T C 1.179 175.930 174.700 0.085 0.000 0.990 17 T CA -0.596 61.547 62.100 0.071 0.000 0.938 17 T CB 1.324 70.209 68.868 0.028 0.000 1.206 17 T HN 0.488 nan 8.240 nan 0.000 0.573 18 E N 0.217 120.468 120.200 0.085 0.000 2.150 18 E HA -0.124 4.226 4.350 0.000 0.000 0.193 18 E C 2.052 178.692 176.600 0.066 0.000 0.985 18 E CA 1.819 58.282 56.400 0.105 0.000 0.814 18 E CB -0.687 29.069 29.700 0.093 0.000 0.752 18 E HN 0.890 nan 8.360 nan 0.000 0.466 19 T N -1.596 112.974 114.554 0.026 0.000 2.995 19 T HA 0.006 4.357 4.350 0.000 0.000 0.269 19 T C 2.108 176.820 174.700 0.019 0.000 1.091 19 T CA 1.002 63.129 62.100 0.046 0.000 1.128 19 T CB -0.079 68.800 68.868 0.018 0.000 0.891 19 T HN -0.063 nan 8.240 nan 0.000 0.492 20 S N 2.451 118.144 115.700 -0.011 0.000 2.356 20 S HA -0.118 4.352 4.470 0.000 0.000 0.223 20 S C 2.540 177.086 174.600 -0.090 0.000 1.032 20 S CA 1.500 59.665 58.200 -0.058 0.000 1.005 20 S CB -0.490 62.684 63.200 -0.043 0.000 0.867 20 S HN 0.839 nan 8.310 nan 0.000 0.449 21 S N 1.038 116.707 115.700 -0.050 0.000 2.436 21 S HA 0.039 4.509 4.470 0.000 0.000 0.228 21 S C 1.599 175.983 174.600 -0.360 0.000 1.014 21 S CA 0.388 58.476 58.200 -0.187 0.000 0.950 21 S CB -0.573 62.607 63.200 -0.034 0.000 0.784 21 S HN 0.420 nan 8.310 nan 0.000 0.504 22 F N 3.345 123.097 119.950 -0.331 0.000 2.113 22 F HA 0.197 4.725 4.527 0.000 0.000 0.297 22 F C 2.548 178.154 175.800 -0.324 0.000 1.103 22 F CA 0.302 58.095 58.000 -0.345 0.000 1.248 22 F CB -1.171 37.693 39.000 -0.225 0.000 0.999 22 F HN 0.248 nan 8.300 nan 0.000 0.475 23 A N 0.305 122.927 122.820 -0.331 0.000 1.896 23 A HA -0.275 4.045 4.320 0.000 0.000 0.220 23 A C 2.372 179.673 177.584 -0.471 0.000 1.206 23 A CA 2.902 54.709 52.037 -0.384 0.000 0.647 23 A CB -1.570 17.296 19.000 -0.223 0.000 0.828 23 A HN 0.283 nan 8.150 nan 0.000 0.455 24 V N 0.316 119.928 119.914 -0.504 0.000 2.332 24 V HA -0.260 3.860 4.120 0.000 0.000 0.248 24 V C 2.389 177.928 176.094 -0.924 0.000 1.055 24 V CA 1.886 63.758 62.300 -0.715 0.000 1.038 24 V CB -0.653 30.674 31.823 -0.825 0.000 0.651 24 V HN 0.555 nan 8.190 nan 0.000 0.450 25 I N -0.303 119.789 120.570 -0.797 0.000 2.500 25 I HA -0.115 4.056 4.170 0.000 0.000 0.252 25 I C 2.458 178.339 176.117 -0.394 0.000 1.142 25 I CA 1.218 62.162 61.300 -0.593 0.000 1.451 25 I CB -1.014 36.690 38.000 -0.493 0.000 1.093 25 I HN 0.470 nan 8.210 nan 0.000 0.430 26 E N 0.641 120.499 120.200 -0.569 0.000 2.047 26 E HA -0.267 4.083 4.350 0.000 0.000 0.191 26 E C 1.998 178.458 176.600 -0.234 0.000 0.987 26 E CA 1.239 57.370 56.400 -0.448 0.000 0.799 26 E CB 0.007 29.345 29.700 -0.603 0.000 0.752 26 E HN 0.320 nan 8.360 nan 0.000 0.449 27 E N 0.564 120.621 120.200 -0.239 0.000 2.051 27 E HA -0.197 4.153 4.350 0.000 0.000 0.192 27 E C 1.619 178.278 176.600 0.098 0.000 0.991 27 E CA 1.319 57.668 56.400 -0.085 0.000 0.799 27 E CB -0.307 29.329 29.700 -0.105 0.000 0.748 27 E HN 0.264 nan 8.360 nan 0.000 0.449 28 W N 0.712 121.934 121.300 -0.130 0.000 2.342 28 W HA 0.030 4.691 4.660 0.001 0.000 0.297 28 W C 2.483 178.957 176.519 -0.076 0.000 1.213 28 W CA 1.269 58.556 57.345 -0.096 0.000 1.251 28 W CB -1.342 28.058 29.460 -0.099 0.000 1.136 28 W HN 0.276 nan 8.180 nan 0.000 0.526 29 A N -0.250 122.647 122.820 0.130 0.000 1.933 29 A HA 0.099 4.419 4.320 0.000 0.000 0.218 29 A C 2.051 179.656 177.584 0.036 0.000 1.175 29 A CA 2.536 54.611 52.037 0.063 0.000 0.628 29 A CB -0.814 18.200 19.000 0.023 0.000 0.814 29 A HN 0.128 nan 8.150 nan 0.000 0.444 30 A N -1.280 121.553 122.820 0.021 0.000 2.686 30 A HA 0.480 4.800 4.320 0.000 0.000 0.221 30 A C 2.323 179.917 177.584 0.017 0.000 2.249 30 A CA 1.003 53.045 52.037 0.008 0.000 1.005 30 A CB -1.385 17.606 19.000 -0.015 0.000 1.391 30 A HN 0.725 nan 8.150 nan 0.000 0.536 31 G N -0.563 108.246 108.800 0.016 0.000 2.553 31 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 31 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 31 G C 1.507 176.423 174.900 0.027 0.000 1.195 31 G CA 2.152 47.264 45.100 0.020 0.000 0.779 31 G HN 0.483 nan 8.290 nan 0.000 0.577 32 T N 1.195 115.779 114.554 0.050 0.000 2.708 32 T HA -0.033 4.317 4.350 0.000 0.000 0.266 32 T C 2.455 177.141 174.700 -0.024 0.000 1.037 32 T CA 1.104 63.213 62.100 0.015 0.000 1.146 32 T CB -0.235 68.638 68.868 0.008 0.000 0.865 32 T HN 0.149 nan 8.240 nan 0.000 0.435 33 L N 0.576 121.791 121.223 -0.014 0.000 2.131 33 L HA -0.115 4.225 4.340 0.000 0.000 0.210 33 L C 2.923 179.787 176.870 -0.010 0.000 1.092 33 L CA 1.239 56.065 54.840 -0.023 0.000 0.759 33 L CB -0.461 41.593 42.059 -0.009 0.000 0.903 33 L HN 0.313 nan 8.230 nan 0.000 0.435 34 Q N -0.414 119.386 119.800 -0.000 0.000 2.046 34 Q HA -0.261 4.080 4.340 0.000 0.000 0.200 34 Q C 2.133 178.135 176.000 0.004 0.000 0.975 34 Q CA 1.697 57.501 55.803 0.003 0.000 0.836 34 Q CB 0.032 28.773 28.738 0.006 0.000 0.896 34 Q HN 0.305 nan 8.270 nan 0.000 0.428 35 E N 0.949 121.152 120.200 0.006 0.000 2.110 35 E HA -0.167 4.184 4.350 0.000 0.000 0.193 35 E C 1.606 178.216 176.600 0.016 0.000 0.988 35 E CA 1.117 57.524 56.400 0.011 0.000 0.804 35 E CB -0.262 29.445 29.700 0.012 0.000 0.745 35 E HN 0.365 nan 8.360 nan 0.000 0.458 36 I N 0.554 121.127 120.570 0.006 0.000 2.286 36 I HA -0.224 3.946 4.170 0.000 0.000 0.248 36 I C 2.576 178.702 176.117 0.015 0.000 1.115 36 I CA 1.567 62.878 61.300 0.019 0.000 1.392 36 I CB -0.260 37.734 38.000 -0.010 0.000 1.065 36 I HN 0.247 nan 8.210 nan 0.000 0.418 37 E N 0.795 120.997 120.200 0.003 0.000 2.107 37 E HA -0.146 4.205 4.350 0.000 0.000 0.191 37 E C 2.315 178.916 176.600 0.002 0.000 0.982 37 E CA 1.007 57.407 56.400 -0.001 0.000 0.809 37 E CB -0.138 29.561 29.700 -0.002 0.000 0.756 37 E HN 0.510 nan 8.360 nan 0.000 0.459 38 G N 1.440 110.245 108.800 0.008 0.000 2.446 38 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 38 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 38 G C 1.567 176.475 174.900 0.013 0.000 1.168 38 G CA 0.870 45.977 45.100 0.011 0.000 0.771 38 G HN 0.226 nan 8.290 nan 0.000 0.551 39 I N 1.435 122.019 120.570 0.024 0.000 2.226 39 I HA -0.177 3.993 4.170 0.000 0.000 0.245 39 I C 3.292 179.404 176.117 -0.009 0.000 1.100 39 I CA 0.911 62.228 61.300 0.028 0.000 1.374 39 I CB -0.223 37.828 38.000 0.085 0.000 1.057 39 I HN 0.245 nan 8.210 nan 0.000 0.413 40 A N 0.767 123.577 122.820 -0.017 0.000 1.908 40 A HA -0.208 4.112 4.320 0.000 0.000 0.218 40 A C 2.314 179.879 177.584 -0.031 0.000 1.181 40 A CA 1.591 53.604 52.037 -0.041 0.000 0.627 40 A CB -0.322 18.657 19.000 -0.035 0.000 0.818 40 A HN 0.208 nan 8.150 nan 0.000 0.445 41 K N -0.211 120.181 120.400 -0.014 0.000 2.031 41 K HA 0.051 4.371 4.320 0.000 0.000 0.205 41 K C 2.313 178.912 176.600 -0.001 0.000 1.049 41 K CA 1.269 57.552 56.287 -0.007 0.000 0.939 41 K CB -1.028 31.471 32.500 -0.001 0.000 0.717 41 K HN 0.427 nan 8.250 nan 0.000 0.438 42 A N 1.664 124.485 122.820 0.001 0.000 1.917 42 A HA -0.177 4.143 4.320 0.000 0.000 0.219 42 A C 2.417 180.003 177.584 0.003 0.000 1.182 42 A CA 2.481 54.521 52.037 0.005 0.000 0.633 42 A CB -0.662 18.343 19.000 0.009 0.000 0.819 42 A HN 0.326 nan 8.150 nan 0.000 0.448 43 A N -0.570 122.243 122.820 -0.012 0.000 1.897 43 A HA 0.290 4.610 4.320 0.000 0.000 0.215 43 A C 2.496 180.087 177.584 0.011 0.000 1.181 43 A CA 1.769 53.795 52.037 -0.018 0.000 0.620 43 A CB -0.951 18.010 19.000 -0.066 0.000 0.821 43 A HN 1.053 nan 8.150 nan 0.000 0.443 44 A N -0.356 122.461 122.820 -0.004 0.000 1.902 44 A HA -0.180 4.140 4.320 0.000 0.000 0.217 44 A C 2.029 179.650 177.584 0.062 0.000 1.181 44 A CA 1.751 53.796 52.037 0.014 0.000 0.623 44 A CB -0.500 18.491 19.000 -0.014 0.000 0.818 44 A HN 0.637 nan 8.150 nan 0.000 0.443 45 E N -0.226 119.998 120.200 0.039 0.000 2.047 45 E HA -0.126 4.224 4.350 0.000 0.000 0.191 45 E C 2.242 178.870 176.600 0.048 0.000 0.987 45 E CA 0.935 57.359 56.400 0.039 0.000 0.799 45 E CB -0.234 29.480 29.700 0.024 0.000 0.752 45 E HN 0.536 nan 8.360 nan 0.000 0.449 46 A N 1.149 123.998 122.820 0.047 0.000 1.908 46 A HA -0.250 4.070 4.320 0.000 0.000 0.218 46 A C 2.128 179.750 177.584 0.063 0.000 1.181 46 A CA 1.798 53.862 52.037 0.047 0.000 0.627 46 A CB -0.976 18.044 19.000 0.034 0.000 0.818 46 A HN 0.481 nan 8.150 nan 0.000 0.445 47 H N -0.317 118.751 119.070 -0.003 0.000 2.421 47 H HA -0.102 4.454 4.556 0.000 0.000 0.298 47 H C 2.237 177.567 175.328 0.003 0.000 1.087 47 H CA 1.647 57.693 56.048 -0.003 0.000 1.330 47 H CB -0.305 29.446 29.762 -0.019 0.000 1.388 47 H HN 0.436 nan 8.280 nan 0.000 0.526 48 G N 0.179 109.020 108.800 0.069 0.000 2.402 48 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 48 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 48 G C 1.939 176.830 174.900 -0.015 0.000 1.162 48 G CA 0.834 45.948 45.100 0.024 0.000 0.777 48 G HN 0.329 nan 8.290 nan 0.000 0.539 49 V N 1.206 121.121 119.914 0.000 0.000 2.295 49 V HA -0.171 3.949 4.120 0.000 0.000 0.246 49 V C 2.789 178.887 176.094 0.008 0.000 1.049 49 V CA 1.676 63.983 62.300 0.010 0.000 1.024 49 V CB -0.403 31.434 31.823 0.024 0.000 0.648 49 V HN 0.385 nan 8.190 nan 0.000 0.447 50 I N -0.418 120.140 120.570 -0.019 0.000 2.286 50 I HA -0.233 3.937 4.170 0.000 0.000 0.248 50 I C 2.710 178.766 176.117 -0.102 0.000 1.115 50 I CA 1.585 62.874 61.300 -0.019 0.000 1.392 50 I CB -0.465 37.495 38.000 -0.068 0.000 1.065 50 I HN 0.195 nan 8.210 nan 0.000 0.418 51 R N 1.367 121.754 120.500 -0.189 0.000 2.091 51 R HA -0.154 4.186 4.340 0.000 0.000 0.238 51 R C 0.784 177.042 176.300 -0.069 0.000 1.136 51 R CA 1.555 57.553 56.100 -0.170 0.000 0.959 51 R CB -0.151 30.049 30.300 -0.166 0.000 0.856 51 R HN 0.377 nan 8.270 nan 0.000 0.437 52 N N 0.767 119.449 118.700 -0.031 0.000 2.597 52 N HA 0.064 4.804 4.740 0.000 0.000 0.269 52 N C -1.076 174.452 175.510 0.030 0.000 1.204 52 N CA 0.227 53.277 53.050 0.001 0.000 0.947 52 N CB 1.151 39.641 38.487 0.005 0.000 1.258 52 N HN 0.016 nan 8.380 nan 0.000 0.508 53 S N -0.433 115.300 115.700 0.055 0.000 2.538 53 S HA 0.422 4.892 4.470 0.000 0.000 0.288 53 S C -0.125 174.576 174.600 0.168 0.000 1.108 53 S CA -0.627 57.654 58.200 0.134 0.000 0.971 53 S CB 2.374 65.733 63.200 0.264 0.000 1.041 53 S HN 0.026 nan 8.310 nan 0.000 0.483 54 T N 3.030 117.681 114.554 0.161 0.000 2.795 54 T HA 0.455 4.805 4.350 0.000 0.000 0.282 54 T C -1.269 173.585 174.700 0.257 0.000 0.980 54 T CA -0.209 61.991 62.100 0.166 0.000 1.012 54 T CB 0.247 69.165 68.868 0.084 0.000 0.936 54 T HN 0.407 nan 8.240 nan 0.000 0.457 55 Y N 1.768 122.067 120.300 -0.003 0.000 2.335 55 Y HA 0.601 5.151 4.550 -0.001 0.000 0.339 55 Y C 0.792 176.692 175.900 -0.000 0.000 0.987 55 Y CA -0.756 57.344 58.100 -0.000 0.000 1.140 55 Y CB 1.286 39.748 38.460 0.003 0.000 1.173 55 Y HN 0.838 nan 8.280 nan 0.000 0.486 56 G N 2.499 111.325 108.800 0.042 0.000 2.932 56 G HA2 0.296 4.256 3.960 0.000 0.000 0.283 56 G HA3 0.296 4.256 3.960 0.000 0.000 0.283 56 G C 0.557 175.452 174.900 -0.008 0.000 1.336 56 G CA -0.787 44.327 45.100 0.023 0.000 1.056 56 G HN 0.613 nan 8.290 nan 0.000 0.522 57 R N -0.773 119.723 120.500 -0.005 0.000 2.159 57 R HA -0.105 4.235 4.340 0.000 0.000 0.237 57 R C 2.784 179.060 176.300 -0.039 0.000 1.131 57 R CA 1.311 57.403 56.100 -0.012 0.000 0.982 57 R CB -0.371 29.925 30.300 -0.007 0.000 0.868 57 R HN 0.530 nan 8.270 nan 0.000 0.453 58 A N 0.666 123.453 122.820 -0.055 0.000 1.958 58 A HA -0.271 4.049 4.320 0.000 0.000 0.221 58 A C 1.920 179.438 177.584 -0.111 0.000 1.178 58 A CA 1.637 53.629 52.037 -0.075 0.000 0.642 58 A CB -0.333 18.619 19.000 -0.079 0.000 0.816 58 A HN 0.287 nan 8.150 nan 0.000 0.453 59 Q N -1.002 118.697 119.800 -0.169 0.000 2.311 59 Q HA 0.271 4.611 4.340 0.000 0.000 0.203 59 Q C 1.958 177.887 176.000 -0.118 0.000 0.954 59 Q CA 1.088 56.742 55.803 -0.248 0.000 0.885 59 Q CB -0.427 27.948 28.738 -0.605 0.000 0.963 59 Q HN 0.654 nan 8.270 nan 0.000 0.471 60 A N 0.157 122.942 122.820 -0.058 0.000 2.238 60 A HA -0.040 4.280 4.320 0.000 0.000 0.208 60 A C 1.285 178.847 177.584 -0.036 0.000 1.177 60 A CA 0.542 52.563 52.037 -0.026 0.000 0.804 60 A CB 0.001 18.997 19.000 -0.006 0.000 0.823 60 A HN 0.282 nan 8.150 nan 0.000 0.482 61 E N -0.526 119.646 120.200 -0.047 0.000 2.460 61 E HA 0.063 4.413 4.350 0.000 0.000 0.200 61 E C 0.365 176.941 176.600 -0.040 0.000 1.011 61 E CA 0.232 56.608 56.400 -0.040 0.000 0.912 61 E CB 0.286 29.963 29.700 -0.038 0.000 0.953 61 E HN 0.680 nan 8.360 nan 0.000 0.494 62 K N -0.005 120.367 120.400 -0.046 0.000 2.477 62 K HA 0.437 4.757 4.320 0.000 0.000 0.255 62 K C -1.063 175.521 176.600 -0.028 0.000 0.952 62 K CA -0.672 55.594 56.287 -0.035 0.000 0.826 62 K CB 2.210 34.691 32.500 -0.032 0.000 1.331 62 K HN -0.282 nan 8.250 nan 0.000 0.437 63 S N 3.556 119.249 115.700 -0.012 0.000 2.430 63 S HA 0.298 4.769 4.470 0.000 0.000 0.289 63 S C -2.366 172.264 174.600 0.051 0.000 1.143 63 S CA -1.171 57.038 58.200 0.015 0.000 1.067 63 S CB 0.727 63.930 63.200 0.005 0.000 0.964 63 S HN 0.506 nan 8.310 nan 0.000 0.485 64 P HA 0.090 nan 4.420 nan 0.000 0.260 64 P C 0.187 177.530 177.300 0.071 0.000 1.207 64 P CA 0.087 63.228 63.100 0.069 0.000 0.780 64 P CB 0.376 32.133 31.700 0.096 0.000 0.789 65 E N 1.918 122.143 120.200 0.043 0.000 2.338 65 E HA -0.203 4.147 4.350 0.000 0.000 0.197 65 E C 1.737 178.356 176.600 0.031 0.000 1.007 65 E CA 0.625 57.048 56.400 0.038 0.000 0.849 65 E CB 0.089 29.803 29.700 0.024 0.000 0.774 65 E HN 0.589 nan 8.360 nan 0.000 0.506 66 Q N 0.551 120.367 119.800 0.028 0.000 2.084 66 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 66 Q C 2.192 178.196 176.000 0.008 0.000 0.978 66 Q CA 0.963 56.778 55.803 0.019 0.000 0.844 66 Q CB 0.118 28.868 28.738 0.021 0.000 0.898 66 Q HN 0.330 nan 8.270 nan 0.000 0.426 67 L N 0.168 121.392 121.223 0.002 0.000 2.072 67 L HA -0.178 4.162 4.340 0.000 0.000 0.205 67 L C 2.451 179.267 176.870 -0.089 0.000 1.079 67 L CA 0.755 55.551 54.840 -0.073 0.000 0.752 67 L CB -0.617 41.357 42.059 -0.141 0.000 0.906 67 L HN 0.278 nan 8.230 nan 0.000 0.436 68 L N 0.186 121.408 121.223 -0.002 0.000 2.079 68 L HA -0.160 4.180 4.340 0.000 0.000 0.210 68 L C 2.685 179.569 176.870 0.022 0.000 1.081 68 L CA 1.474 56.334 54.840 0.035 0.000 0.752 68 L CB -1.056 41.048 42.059 0.076 0.000 0.896 68 L HN 0.307 nan 8.230 nan 0.000 0.433 69 G N -0.721 108.090 108.800 0.018 0.000 2.404 69 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 69 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 69 G C 1.595 176.509 174.900 0.024 0.000 1.174 69 G CA 0.792 45.905 45.100 0.021 0.000 0.780 69 G HN 0.162 nan 8.290 nan 0.000 0.537 70 V N 1.048 120.968 119.914 0.010 0.000 2.255 70 V HA -0.168 3.952 4.120 0.000 0.000 0.247 70 V C 2.959 179.077 176.094 0.041 0.000 1.051 70 V CA 1.727 64.035 62.300 0.014 0.000 1.018 70 V CB -0.564 31.252 31.823 -0.013 0.000 0.641 70 V HN 0.337 nan 8.190 nan 0.000 0.445 71 L N -0.512 120.720 121.223 0.015 0.000 1.989 71 L HA -0.273 4.067 4.340 0.000 0.000 0.211 71 L C 2.670 179.606 176.870 0.110 0.000 1.071 71 L CA 2.102 56.983 54.840 0.068 0.000 0.749 71 L CB -0.661 41.406 42.059 0.012 0.000 0.890 71 L HN 0.357 nan 8.230 nan 0.000 0.431 72 Q N 0.222 120.064 119.800 0.071 0.000 2.135 72 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 72 Q C 2.244 178.280 176.000 0.060 0.000 0.981 72 Q CA 1.663 57.502 55.803 0.060 0.000 0.856 72 Q CB -0.130 28.633 28.738 0.042 0.000 0.902 72 Q HN 0.240 nan 8.270 nan 0.000 0.425 73 R N -1.386 119.158 120.500 0.072 0.000 2.075 73 R HA -0.181 4.159 4.340 0.000 0.000 0.232 73 R C 2.058 178.417 176.300 0.099 0.000 1.126 73 R CA 1.421 57.564 56.100 0.071 0.000 0.963 73 R CB -0.430 29.910 30.300 0.066 0.000 0.858 73 R HN 0.426 nan 8.270 nan 0.000 0.435 74 Y N 1.369 121.669 120.300 -0.001 0.000 2.181 74 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 74 Y C 2.354 178.252 175.900 -0.003 0.000 1.146 74 Y CA 2.080 60.176 58.100 -0.006 0.000 1.164 74 Y CB -0.349 38.107 38.460 -0.008 0.000 0.982 74 Y HN 0.173 nan 8.280 nan 0.000 0.515 75 Q N -0.128 119.648 119.800 -0.040 0.000 2.135 75 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 75 Q C 1.407 177.346 176.000 -0.101 0.000 0.981 75 Q CA 1.997 57.726 55.803 -0.123 0.000 0.856 75 Q CB -0.114 28.614 28.738 -0.016 0.000 0.902 75 Q HN 0.484 nan 8.270 nan 0.000 0.425 76 D N 0.381 120.759 120.400 -0.036 0.000 2.144 76 D HA -0.135 4.506 4.640 0.000 0.000 0.200 76 D C 1.860 178.167 176.300 0.012 0.000 0.978 76 D CA 0.584 54.594 54.000 0.017 0.000 0.833 76 D CB -0.133 40.684 40.800 0.027 0.000 0.961 76 D HN 0.244 nan 8.370 nan 0.000 0.470 77 L N 0.494 121.680 121.223 -0.062 0.000 1.988 77 L HA -0.163 4.177 4.340 0.000 0.000 0.207 77 L C 2.218 178.998 176.870 -0.150 0.000 1.071 77 L CA 1.579 56.364 54.840 -0.092 0.000 0.744 77 L CB -0.437 41.560 42.059 -0.102 0.000 0.893 77 L HN 0.025 nan 8.230 nan 0.000 0.433 78 C N -0.339 118.781 119.300 -0.299 0.000 2.403 78 C HA -0.244 4.216 4.460 0.000 0.000 0.277 78 C C 2.720 177.657 174.990 -0.089 0.000 1.248 78 C CA 1.153 60.005 59.018 -0.275 0.000 1.762 78 C CB -1.691 25.787 27.740 -0.437 0.000 2.014 78 C HN 0.687 nan 8.230 nan 0.000 0.486 79 H N 1.263 120.248 119.070 -0.140 0.000 2.319 79 H HA -0.131 4.426 4.556 0.000 0.000 0.299 79 H C 1.841 177.185 175.328 0.026 0.000 1.092 79 H CA 1.946 57.953 56.048 -0.068 0.000 1.302 79 H CB -0.155 29.571 29.762 -0.060 0.000 1.373 79 H HN 0.462 nan 8.280 nan 0.000 0.497 80 N N 0.465 119.105 118.700 -0.100 0.000 2.106 80 N HA -0.118 4.623 4.740 0.000 0.000 0.188 80 N C 2.276 177.792 175.510 0.009 0.000 1.029 80 N CA 1.067 54.056 53.050 -0.103 0.000 0.848 80 N CB -0.609 37.876 38.487 -0.004 0.000 1.007 80 N HN 0.163 nan 8.380 nan 0.000 0.423 81 V N 1.126 121.048 119.914 0.014 0.000 2.332 81 V HA -0.270 3.850 4.120 0.000 0.000 0.248 81 V C 2.080 178.254 176.094 0.134 0.000 1.055 81 V CA 1.540 63.862 62.300 0.037 0.000 1.038 81 V CB -0.712 30.982 31.823 -0.215 0.000 0.651 81 V HN 0.295 nan 8.190 nan 0.000 0.450 82 Y N 0.107 120.380 120.300 -0.046 0.000 2.128 82 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 82 Y C 2.613 178.514 175.900 0.002 0.000 1.154 82 Y CA 2.251 60.339 58.100 -0.019 0.000 1.149 82 Y CB -0.441 37.990 38.460 -0.049 0.000 0.976 82 Y HN 0.263 nan 8.280 nan 0.000 0.505 83 C N 0.408 119.821 119.300 0.188 0.000 2.435 83 C HA -0.181 4.280 4.460 0.000 0.000 0.279 83 C C 2.521 177.536 174.990 0.041 0.000 1.321 83 C CA 1.356 60.429 59.018 0.092 0.000 1.752 83 C CB -1.144 26.575 27.740 -0.035 0.000 1.959 83 C HN 0.641 nan 8.230 nan 0.000 0.500 84 Q N 0.774 120.626 119.800 0.087 0.000 2.137 84 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 84 Q C 2.537 178.553 176.000 0.026 0.000 0.960 84 Q CA 1.410 57.247 55.803 0.057 0.000 0.847 84 Q CB -0.321 28.515 28.738 0.163 0.000 0.915 84 Q HN 0.706 nan 8.270 nan 0.000 0.448 85 A N 1.641 124.584 122.820 0.205 0.000 1.873 85 A HA -0.245 4.075 4.320 0.000 0.000 0.218 85 A C 1.952 179.505 177.584 -0.053 0.000 1.193 85 A CA 1.519 53.633 52.037 0.130 0.000 0.629 85 A CB -0.440 18.603 19.000 0.071 0.000 0.826 85 A HN 0.210 nan 8.150 nan 0.000 0.447 86 E N -0.498 119.620 120.200 -0.137 0.000 2.265 86 E HA -0.119 4.231 4.350 0.000 0.000 0.196 86 E C 2.077 178.640 176.600 -0.062 0.000 0.996 86 E CA 1.465 57.786 56.400 -0.132 0.000 0.832 86 E CB -0.579 29.035 29.700 -0.143 0.000 0.756 86 E HN 0.659 nan 8.360 nan 0.000 0.491 87 T N 1.536 116.076 114.554 -0.023 0.000 2.708 87 T HA -0.095 4.255 4.350 0.000 0.000 0.266 87 T C 2.119 176.821 174.700 0.003 0.000 1.037 87 T CA 0.926 63.049 62.100 0.038 0.000 1.146 87 T CB -0.173 68.710 68.868 0.024 0.000 0.865 87 T HN 0.139 nan 8.240 nan 0.000 0.435 88 I N 0.751 121.280 120.570 -0.070 0.000 2.179 88 I HA -0.185 3.985 4.170 0.000 0.000 0.242 88 I C 2.865 178.988 176.117 0.010 0.000 1.088 88 I CA 1.312 62.583 61.300 -0.048 0.000 1.357 88 I CB -0.441 37.492 38.000 -0.112 0.000 1.051 88 I HN 0.135 nan 8.210 nan 0.000 0.409 89 R N 0.680 121.171 120.500 -0.016 0.000 2.105 89 R HA -0.171 4.169 4.340 0.000 0.000 0.239 89 R C 2.231 178.504 176.300 -0.044 0.000 1.135 89 R CA 2.080 58.170 56.100 -0.018 0.000 0.967 89 R CB -0.325 29.949 30.300 -0.043 0.000 0.861 89 R HN 0.287 nan 8.270 nan 0.000 0.442 90 T N 0.472 114.970 114.554 -0.093 0.000 2.708 90 T HA -0.099 4.251 4.350 0.000 0.000 0.266 90 T C 1.832 176.474 174.700 -0.097 0.000 1.037 90 T CA 1.475 63.464 62.100 -0.186 0.000 1.146 90 T CB -0.141 68.444 68.868 -0.472 0.000 0.865 90 T HN 0.048 nan 8.240 nan 0.000 0.435 91 V N 1.212 121.129 119.914 0.004 0.000 2.343 91 V HA -0.146 3.975 4.120 0.000 0.000 0.247 91 V C 2.322 178.453 176.094 0.061 0.000 1.051 91 V CA 1.505 63.855 62.300 0.083 0.000 1.036 91 V CB -0.567 31.339 31.823 0.139 0.000 0.654 91 V HN 0.475 nan 8.190 nan 0.000 0.451 92 I N 0.333 120.934 120.570 0.052 0.000 2.133 92 I HA -0.190 3.980 4.170 0.000 0.000 0.238 92 I C 2.704 178.817 176.117 -0.005 0.000 1.074 92 I CA 1.509 62.826 61.300 0.029 0.000 1.342 92 I CB -0.731 37.288 38.000 0.031 0.000 1.053 92 I HN 0.255 nan 8.210 nan 0.000 0.404 93 A N 1.404 124.216 122.820 -0.014 0.000 1.986 93 A HA -0.196 4.125 4.320 0.000 0.000 0.220 93 A C 2.221 179.794 177.584 -0.018 0.000 1.171 93 A CA 1.907 53.934 52.037 -0.017 0.000 0.640 93 A CB -1.069 17.919 19.000 -0.020 0.000 0.811 93 A HN 0.660 nan 8.150 nan 0.000 0.451 94 I N -4.604 115.951 120.570 -0.024 0.000 3.564 94 I HA 0.120 4.291 4.170 0.000 0.000 0.294 94 I C 1.219 177.336 176.117 0.000 0.000 1.289 94 I CA 0.597 61.888 61.300 -0.015 0.000 1.325 94 I CB -0.109 37.878 38.000 -0.023 0.000 1.039 94 I HN 0.133 nan 8.210 nan 0.000 0.474 95 R N 0.747 121.245 120.500 -0.003 0.000 2.565 95 R HA 0.457 4.797 4.340 0.000 0.000 0.347 95 R C 0.079 176.364 176.300 -0.025 0.000 1.010 95 R CA -0.368 55.729 56.100 -0.005 0.000 1.126 95 R CB 0.746 31.048 30.300 0.005 0.000 1.331 95 R HN 0.284 nan 8.270 nan 0.000 0.552 96 I N 4.585 125.137 120.570 -0.030 0.000 2.581 96 I HA 0.042 4.212 4.170 0.000 0.000 0.285 96 I C -1.563 174.548 176.117 -0.011 0.000 1.129 96 I CA -1.362 59.912 61.300 -0.043 0.000 1.397 96 I CB 0.431 38.413 38.000 -0.030 0.000 1.399 96 I HN -0.103 nan 8.210 nan 0.000 0.537 97 P HA 0.103 nan 4.420 nan 0.000 0.282 97 P C -0.460 176.850 177.300 0.018 0.000 1.287 97 P CA -0.688 62.409 63.100 -0.005 0.000 0.792 97 P CB 0.475 32.161 31.700 -0.022 0.000 1.163 98 E N 0.052 120.263 120.200 0.019 0.000 2.708 98 E HA -0.201 4.149 4.350 0.000 0.000 0.260 98 E C -0.223 176.411 176.600 0.057 0.000 0.937 98 E CA 0.283 56.708 56.400 0.042 0.000 0.953 98 E CB -0.114 29.599 29.700 0.021 0.000 0.915 98 E HN 0.403 nan 8.360 nan 0.000 0.487 99 H N 4.216 123.293 119.070 0.011 0.000 3.004 99 H HA 0.145 4.701 4.556 0.000 0.000 0.316 99 H C -0.674 174.660 175.328 0.010 0.000 1.014 99 H CA 0.767 56.826 56.048 0.018 0.000 1.454 99 H CB 0.422 30.195 29.762 0.019 0.000 1.472 99 H HN 0.380 nan 8.280 nan 0.000 0.571 100 K N 3.138 123.340 120.400 -0.329 0.000 2.533 100 K HA 0.149 4.469 4.320 0.000 0.000 0.272 100 K C -0.491 175.967 176.600 -0.237 0.000 0.985 100 K CA -0.964 55.222 56.287 -0.168 0.000 0.876 100 K CB 1.676 34.123 32.500 -0.088 0.000 1.452 100 K HN 0.542 nan 8.250 nan 0.000 0.439 101 E N 2.169 122.309 120.200 -0.100 0.000 2.349 101 E HA 0.048 4.398 4.350 0.000 0.000 0.201 101 E C -0.585 175.984 176.600 -0.052 0.000 1.087 101 E CA 0.152 56.508 56.400 -0.073 0.000 1.128 101 E CB 0.006 29.698 29.700 -0.012 0.000 1.188 101 E HN 0.624 nan 8.360 nan 0.000 0.445 102 E N -1.087 119.075 120.200 -0.063 0.000 2.422 102 E HA 0.225 4.575 4.350 0.000 0.000 0.280 102 E C -0.945 175.628 176.600 -0.044 0.000 1.091 102 E CA -0.731 55.646 56.400 -0.038 0.000 0.849 102 E CB 0.609 30.296 29.700 -0.021 0.000 1.353 102 E HN -0.192 nan 8.360 nan 0.000 0.449 103 D N 0.351 120.733 120.400 -0.030 0.000 2.689 103 D HA -0.144 4.496 4.640 0.000 0.000 0.237 103 D C -0.659 175.617 176.300 -0.041 0.000 1.148 103 D CA 0.805 54.786 54.000 -0.031 0.000 0.656 103 D CB -1.275 39.507 40.800 -0.030 0.000 1.050 103 D HN 0.520 nan 8.370 nan 0.000 0.426 104 N N 0.110 118.786 118.700 -0.039 0.000 2.275 104 N HA 0.162 4.902 4.740 0.000 0.000 0.236 104 N C 1.783 177.276 175.510 -0.029 0.000 1.154 104 N CA -0.280 52.747 53.050 -0.040 0.000 0.866 104 N CB 0.206 38.669 38.487 -0.041 0.000 1.093 104 N HN 0.401 nan 8.380 nan 0.000 0.515 105 L N -0.314 120.890 121.223 -0.031 0.000 2.056 105 L HA -0.028 4.312 4.340 0.000 0.000 0.207 105 L C 2.347 179.192 176.870 -0.041 0.000 1.078 105 L CA 1.469 56.291 54.840 -0.031 0.000 0.749 105 L CB -0.481 41.559 42.059 -0.032 0.000 0.901 105 L HN 0.218 nan 8.230 nan 0.000 0.433 106 G N -0.662 108.105 108.800 -0.055 0.000 2.403 106 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 106 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 106 G C 1.587 176.438 174.900 -0.083 0.000 1.154 106 G CA 0.644 45.701 45.100 -0.072 0.000 0.784 106 G HN 0.171 nan 8.290 nan 0.000 0.538 107 V N 1.712 121.578 119.914 -0.081 0.000 2.392 107 V HA -0.181 3.939 4.120 0.000 0.000 0.249 107 V C 3.311 179.353 176.094 -0.086 0.000 1.059 107 V CA 1.956 64.184 62.300 -0.120 0.000 1.051 107 V CB -0.874 30.906 31.823 -0.072 0.000 0.658 107 V HN 0.470 nan 8.190 nan 0.000 0.455 108 A N -0.075 122.740 122.820 -0.009 0.000 1.877 108 A HA -0.170 4.151 4.320 0.000 0.000 0.216 108 A C 2.411 180.003 177.584 0.013 0.000 1.186 108 A CA 2.151 54.210 52.037 0.037 0.000 0.620 108 A CB -0.724 18.291 19.000 0.025 0.000 0.822 108 A HN 0.343 nan 8.150 nan 0.000 0.443 109 V N -0.007 119.891 119.914 -0.027 0.000 2.287 109 V HA -0.363 3.757 4.120 0.000 0.000 0.248 109 V C 2.668 178.738 176.094 -0.041 0.000 1.053 109 V CA 2.367 64.647 62.300 -0.034 0.000 1.027 109 V CB -1.040 30.747 31.823 -0.060 0.000 0.646 109 V HN 0.645 nan 8.190 nan 0.000 0.447 110 Q N -0.919 118.823 119.800 -0.096 0.000 2.045 110 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 110 Q C 2.346 178.276 176.000 -0.117 0.000 0.991 110 Q CA 2.010 57.729 55.803 -0.140 0.000 0.851 110 Q CB -0.318 28.274 28.738 -0.242 0.000 0.911 110 Q HN 0.711 nan 8.270 nan 0.000 0.418 111 H N -0.289 118.788 119.070 0.012 0.000 2.387 111 H HA -0.029 4.527 4.556 0.000 0.000 0.299 111 H C 2.058 177.399 175.328 0.021 0.000 1.090 111 H CA 1.288 57.346 56.048 0.017 0.000 1.332 111 H CB -0.325 29.446 29.762 0.015 0.000 1.386 111 H HN 0.340 nan 8.280 nan 0.000 0.516 112 A N 0.684 123.573 122.820 0.115 0.000 1.883 112 A HA -0.131 4.189 4.320 0.000 0.000 0.217 112 A C 2.834 180.461 177.584 0.073 0.000 1.186 112 A CA 1.920 54.004 52.037 0.079 0.000 0.624 112 A CB -0.877 18.154 19.000 0.051 0.000 0.822 112 A HN 0.233 nan 8.150 nan 0.000 0.444 113 V N -0.061 119.891 119.914 0.063 0.000 2.548 113 V HA -0.169 3.952 4.120 0.000 0.000 0.249 113 V C 2.466 178.614 176.094 0.089 0.000 1.055 113 V CA 1.546 63.894 62.300 0.080 0.000 1.065 113 V CB -0.639 31.234 31.823 0.083 0.000 0.681 113 V HN 0.547 nan 8.190 nan 0.000 0.462 114 L N -0.266 121.006 121.223 0.082 0.000 2.191 114 L HA -0.191 4.150 4.340 0.000 0.000 0.212 114 L C 2.539 179.458 176.870 0.081 0.000 1.103 114 L CA 1.534 56.425 54.840 0.083 0.000 0.769 114 L CB -0.509 41.610 42.059 0.100 0.000 0.908 114 L HN 0.302 nan 8.230 nan 0.000 0.438 115 K N 0.893 121.344 120.400 0.085 0.000 2.062 115 K HA -0.149 4.172 4.320 0.000 0.000 0.205 115 K C 2.069 178.706 176.600 0.061 0.000 1.051 115 K CA 1.395 57.724 56.287 0.069 0.000 0.941 115 K CB -0.030 32.510 32.500 0.067 0.000 0.719 115 K HN 0.408 nan 8.250 nan 0.000 0.440 116 I N -2.067 118.544 120.570 0.067 0.000 2.761 116 I HA -0.086 4.084 4.170 0.000 0.000 0.261 116 I C 1.827 177.982 176.117 0.063 0.000 1.198 116 I CA 0.785 62.122 61.300 0.063 0.000 1.482 116 I CB -0.180 37.861 38.000 0.069 0.000 1.100 116 I HN 0.002 nan 8.210 nan 0.000 0.445 117 I N 1.849 122.464 120.570 0.075 0.000 2.252 117 I HA -0.229 3.942 4.170 0.000 0.000 0.245 117 I C 2.074 178.208 176.117 0.029 0.000 1.102 117 I CA 1.376 62.717 61.300 0.067 0.000 1.385 117 I CB -0.494 37.551 38.000 0.074 0.000 1.064 117 I HN 0.229 nan 8.210 nan 0.000 0.414 118 D N 0.590 121.009 120.400 0.032 0.000 2.123 118 D HA -0.252 4.388 4.640 0.000 0.000 0.196 118 D C 1.983 178.302 176.300 0.032 0.000 0.992 118 D CA 1.313 55.330 54.000 0.028 0.000 0.833 118 D CB -0.212 40.611 40.800 0.038 0.000 0.954 118 D HN 0.417 nan 8.370 nan 0.000 0.455 119 E N -0.034 120.187 120.200 0.036 0.000 2.051 119 E HA -0.180 4.170 4.350 0.000 0.000 0.192 119 E C 2.171 178.783 176.600 0.020 0.000 0.991 119 E CA 0.533 56.955 56.400 0.037 0.000 0.799 119 E CB -0.144 29.581 29.700 0.041 0.000 0.748 119 E HN 0.097 nan 8.360 nan 0.000 0.449 120 L N 1.461 122.683 121.223 -0.002 0.000 1.990 120 L HA -0.236 4.105 4.340 0.000 0.000 0.213 120 L C 2.047 178.906 176.870 -0.018 0.000 1.072 120 L CA 2.076 56.891 54.840 -0.043 0.000 0.755 120 L CB -0.374 41.648 42.059 -0.060 0.000 0.889 120 L HN 0.174 nan 8.230 nan 0.000 0.432 121 E N -0.531 119.668 120.200 -0.001 0.000 2.028 121 E HA -0.199 4.152 4.350 0.000 0.000 0.191 121 E C 2.180 178.848 176.600 0.113 0.000 0.988 121 E CA 1.817 58.243 56.400 0.044 0.000 0.799 121 E CB -0.189 29.470 29.700 -0.070 0.000 0.755 121 E HN 0.551 nan 8.360 nan 0.000 0.447 122 I N 0.845 121.467 120.570 0.085 0.000 2.201 122 I HA -0.194 3.976 4.170 0.000 0.000 0.233 122 I C 2.384 178.546 176.117 0.075 0.000 1.067 122 I CA 0.686 62.043 61.300 0.094 0.000 1.354 122 I CB -0.126 37.923 38.000 0.081 0.000 1.108 122 I HN -0.103 nan 8.210 nan 0.000 0.411 123 K N 0.503 120.942 120.400 0.065 0.000 2.063 123 K HA -0.121 4.199 4.320 0.000 0.000 0.208 123 K C 2.084 178.732 176.600 0.081 0.000 1.048 123 K CA 1.947 58.277 56.287 0.071 0.000 0.928 123 K CB -0.731 31.814 32.500 0.075 0.000 0.713 123 K HN 0.389 nan 8.250 nan 0.000 0.442 124 T N 1.679 116.268 114.554 0.058 0.000 2.837 124 T HA 0.076 4.427 4.350 0.000 0.000 0.248 124 T C 1.870 176.594 174.700 0.039 0.000 1.033 124 T CA 0.509 62.638 62.100 0.047 0.000 1.150 124 T CB -0.113 68.709 68.868 -0.077 0.000 0.865 124 T HN 0.061 nan 8.240 nan 0.000 0.425 125 L N 1.423 122.653 121.223 0.012 0.000 2.650 125 L HA 0.232 4.572 4.340 0.000 0.000 0.235 125 L C 1.652 178.509 176.870 -0.022 0.000 1.149 125 L CA -0.055 54.777 54.840 -0.014 0.000 0.887 125 L CB -1.099 40.963 42.059 0.004 0.000 1.021 125 L HN 0.466 nan 8.230 nan 0.000 0.441 126 G N 1.117 109.931 108.800 0.023 0.000 2.441 126 G HA2 -0.349 3.611 3.960 0.000 0.000 0.298 126 G HA3 -0.349 3.611 3.960 0.000 0.000 0.298 126 G C 0.962 175.848 174.900 -0.024 0.000 0.949 126 G CA 0.776 45.891 45.100 0.025 0.000 1.072 126 G HN 0.599 nan 8.290 nan 0.000 0.512 127 S N -1.203 114.497 115.700 0.001 0.000 2.593 127 S HA 0.460 4.930 4.470 0.000 0.000 0.217 127 S C 1.304 175.970 174.600 0.110 0.000 0.966 127 S CA 0.505 58.669 58.200 -0.060 0.000 0.914 127 S CB 0.781 63.963 63.200 -0.031 0.000 0.776 127 S HN 1.315 nan 8.310 nan 0.000 0.523 128 G N 0.631 109.526 108.800 0.158 0.000 2.477 128 G HA2 0.446 4.406 3.960 0.000 0.000 0.304 128 G HA3 0.446 4.406 3.960 0.000 0.000 0.304 128 G C 0.223 175.246 174.900 0.206 0.000 1.175 128 G CA -0.676 44.526 45.100 0.170 0.000 0.907 128 G HN 0.304 nan 8.290 nan 0.000 0.509 129 E N -0.159 120.117 120.200 0.127 0.000 2.058 129 E HA -0.077 4.274 4.350 0.000 0.000 0.194 129 E C 0.531 177.173 176.600 0.071 0.000 0.997 129 E CA 1.117 57.556 56.400 0.065 0.000 0.801 129 E CB 0.073 29.787 29.700 0.023 0.000 0.746 129 E HN 0.305 nan 8.360 nan 0.000 0.450 130 K N 0.258 120.701 120.400 0.071 0.000 2.375 130 K HA 0.387 4.708 4.320 0.000 0.000 0.249 130 K C -0.803 175.837 176.600 0.068 0.000 0.942 130 K CA -0.533 55.791 56.287 0.062 0.000 0.806 130 K CB 2.370 34.896 32.500 0.043 0.000 1.227 130 K HN -0.116 nan 8.250 nan 0.000 0.430 131 S N 0.244 115.981 115.700 0.062 0.000 2.614 131 S HA 0.255 4.725 4.470 0.000 0.000 0.265 131 S C 0.502 175.129 174.600 0.045 0.000 1.303 131 S CA -0.709 57.525 58.200 0.056 0.000 1.000 131 S CB 1.046 64.276 63.200 0.051 0.000 0.935 131 S HN 0.728 nan 8.310 nan 0.000 0.551 132 G N 0.703 109.528 108.800 0.042 0.000 2.684 132 G HA2 0.238 4.198 3.960 0.000 0.000 0.255 132 G HA3 0.238 4.198 3.960 0.000 0.000 0.255 132 G C 0.949 175.865 174.900 0.028 0.000 1.219 132 G CA -0.096 45.024 45.100 0.034 0.000 0.901 132 G HN 0.771 nan 8.290 nan 0.000 0.548 133 S N -1.015 114.699 115.700 0.023 0.000 2.607 133 S HA 0.033 4.503 4.470 0.000 0.000 0.224 133 S C 2.104 176.714 174.600 0.017 0.000 0.969 133 S CA 0.759 58.971 58.200 0.019 0.000 0.927 133 S CB 0.172 63.382 63.200 0.016 0.000 0.772 133 S HN 0.843 nan 8.310 nan 0.000 0.533 134 G N 0.996 109.807 108.800 0.019 0.000 2.534 134 G HA2 0.439 4.399 3.960 0.000 0.000 0.217 134 G HA3 0.439 4.399 3.960 0.000 0.000 0.217 134 G C 0.893 175.803 174.900 0.017 0.000 1.128 134 G CA 0.165 45.275 45.100 0.017 0.000 0.784 134 G HN 1.195 nan 8.290 nan 0.000 0.542 135 G N -1.205 107.608 108.800 0.021 0.000 2.500 135 G HA2 0.393 4.353 3.960 0.000 0.000 0.209 135 G HA3 0.393 4.353 3.960 0.000 0.000 0.209 135 G C -0.183 174.734 174.900 0.028 0.000 1.283 135 G CA -0.208 44.905 45.100 0.022 0.000 0.960 135 G HN 1.334 nan 8.290 nan 0.000 0.528 136 A N 1.015 123.851 122.820 0.027 0.000 2.511 136 A HA 0.763 5.084 4.320 0.000 0.000 0.340 136 A C -0.329 177.265 177.584 0.017 0.000 1.396 136 A CA -0.213 51.843 52.037 0.032 0.000 0.887 136 A CB 0.727 19.751 19.000 0.040 0.000 1.145 136 A HN 0.680 nan 8.150 nan 0.000 0.497 137 P HA -0.072 nan 4.420 nan 0.000 0.220 137 P C 0.847 178.134 177.300 -0.023 0.000 1.148 137 P CA 0.974 64.067 63.100 -0.012 0.000 0.803 137 P CB -0.108 31.587 31.700 -0.008 0.000 0.782 138 T N 1.341 115.915 114.554 0.032 0.000 2.928 138 T HA 0.116 4.466 4.350 0.000 0.000 0.305 138 T C -1.434 173.274 174.700 0.013 0.000 1.035 138 T CA -1.144 60.993 62.100 0.062 0.000 1.145 138 T CB 0.461 69.397 68.868 0.113 0.000 0.963 138 T HN -0.063 nan 8.240 nan 0.000 0.545 139 P HA 0.187 nan 4.420 nan 0.000 0.218 139 P C 0.209 177.469 177.300 -0.066 0.000 1.148 139 P CA 0.828 63.890 63.100 -0.063 0.000 0.822 139 P CB 0.224 31.869 31.700 -0.091 0.000 0.784 140 I N -2.702 117.865 120.570 -0.006 0.000 2.842 140 I HA 0.467 4.638 4.170 0.000 0.000 0.297 140 I C -0.019 176.181 176.117 0.137 0.000 1.380 140 I CA -1.130 60.194 61.300 0.040 0.000 1.018 140 I CB 2.108 40.106 38.000 -0.003 0.000 1.311 140 I HN -0.106 nan 8.210 nan 0.000 0.439 141 G N 4.334 113.217 108.800 0.137 0.000 2.510 141 G HA2 0.281 4.241 3.960 0.000 0.000 0.280 141 G HA3 0.281 4.241 3.960 0.000 0.000 0.280 141 G C 0.520 175.424 174.900 0.007 0.000 1.386 141 G CA -0.488 44.655 45.100 0.071 0.000 1.047 141 G HN 0.615 nan 8.290 nan 0.000 0.527 142 M N -0.973 118.469 119.600 -0.264 0.000 2.254 142 M HA 0.045 4.525 4.480 0.000 0.000 0.265 142 M C 0.774 176.845 176.300 -0.381 0.000 1.066 142 M CA 1.204 56.228 55.300 -0.460 0.000 1.123 142 M CB -0.135 31.972 32.600 -0.821 0.000 1.388 142 M HN 0.543 nan 8.290 nan 0.000 0.425 143 Y N -0.780 119.561 120.300 0.068 0.000 2.882 143 Y HA 0.348 4.898 4.550 0.000 0.000 0.361 143 Y C 1.652 177.632 175.900 0.132 0.000 1.058 143 Y CA -0.626 57.519 58.100 0.074 0.000 1.575 143 Y CB -0.784 37.707 38.460 0.051 0.000 1.383 143 Y HN 0.138 nan 8.280 nan 0.000 0.515 144 A N 0.338 123.301 122.820 0.239 0.000 1.873 144 A HA -0.148 4.172 4.320 0.000 0.000 0.215 144 A C 2.052 179.802 177.584 0.276 0.000 1.186 144 A CA 1.193 53.417 52.037 0.312 0.000 0.616 144 A CB -0.522 18.670 19.000 0.320 0.000 0.823 144 A HN 0.509 nan 8.150 nan 0.000 0.442 145 L N 0.206 121.552 121.223 0.205 0.000 2.013 145 L HA -0.200 4.140 4.340 0.000 0.000 0.212 145 L C 2.513 179.472 176.870 0.148 0.000 1.073 145 L CA 2.613 57.553 54.840 0.167 0.000 0.753 145 L CB -0.851 41.287 42.059 0.131 0.000 0.890 145 L HN 0.551 nan 8.230 nan 0.000 0.432 146 R N -0.594 119.991 120.500 0.141 0.000 2.092 146 R HA -0.149 4.191 4.340 0.000 0.000 0.231 146 R C 2.105 178.452 176.300 0.078 0.000 1.119 146 R CA 1.511 57.665 56.100 0.090 0.000 0.970 146 R CB -0.176 30.177 30.300 0.089 0.000 0.864 146 R HN 0.510 nan 8.270 nan 0.000 0.440 147 E N -0.644 119.651 120.200 0.158 0.000 2.085 147 E HA -0.258 4.092 4.350 0.000 0.000 0.194 147 E C 1.619 178.224 176.600 0.009 0.000 0.994 147 E CA 1.533 58.047 56.400 0.191 0.000 0.801 147 E CB -0.289 29.650 29.700 0.399 0.000 0.743 147 E HN 0.391 nan 8.360 nan 0.000 0.453 148 Y N 1.499 121.544 120.300 -0.425 0.000 2.089 148 Y HA -0.204 4.346 4.550 0.001 0.000 0.282 148 Y C 1.920 177.559 175.900 -0.435 0.000 1.139 148 Y CA 1.476 58.988 58.100 -0.980 0.000 1.123 148 Y CB -0.423 37.492 38.460 -0.907 0.000 0.980 148 Y HN -0.075 nan 8.280 nan 0.000 0.493 149 L N -0.751 120.226 121.223 -0.411 0.000 2.042 149 L HA -0.242 4.098 4.340 0.000 0.000 0.210 149 L C 2.839 179.543 176.870 -0.276 0.000 1.076 149 L CA 1.750 56.353 54.840 -0.394 0.000 0.749 149 L CB -1.019 40.947 42.059 -0.156 0.000 0.893 149 L HN 0.264 nan 8.230 nan 0.000 0.432 150 S N -0.343 115.259 115.700 -0.163 0.000 2.368 150 S HA -0.192 4.278 4.470 0.000 0.000 0.225 150 S C 2.123 176.663 174.600 -0.101 0.000 1.030 150 S CA 1.306 59.449 58.200 -0.096 0.000 0.999 150 S CB -0.114 63.066 63.200 -0.033 0.000 0.844 150 S HN 0.437 nan 8.310 nan 0.000 0.459 151 A N 1.379 124.129 122.820 -0.116 0.000 1.898 151 A HA -0.025 4.295 4.320 0.000 0.000 0.216 151 A C 2.239 179.753 177.584 -0.115 0.000 1.181 151 A CA 1.537 53.539 52.037 -0.059 0.000 0.620 151 A CB -0.672 18.352 19.000 0.041 0.000 0.819 151 A HN 0.593 nan 8.150 nan 0.000 0.442 152 R N 0.117 120.456 120.500 -0.268 0.000 2.092 152 R HA -0.113 4.227 4.340 0.000 0.000 0.231 152 R C 2.521 178.723 176.300 -0.162 0.000 1.119 152 R CA 1.722 57.669 56.100 -0.255 0.000 0.970 152 R CB -0.226 29.777 30.300 -0.495 0.000 0.864 152 R HN 0.672 nan 8.270 nan 0.000 0.440 153 S N -0.890 114.711 115.700 -0.166 0.000 2.423 153 S HA -0.085 4.386 4.470 0.000 0.000 0.231 153 S C 1.737 176.298 174.600 -0.066 0.000 1.014 153 S CA 1.496 59.632 58.200 -0.107 0.000 0.965 153 S CB -0.218 62.921 63.200 -0.101 0.000 0.785 153 S HN 0.283 nan 8.310 nan 0.000 0.495 154 T N 2.140 116.661 114.554 -0.056 0.000 2.746 154 T HA -0.000 4.350 4.350 0.000 0.000 0.267 154 T C 1.857 176.544 174.700 -0.022 0.000 1.039 154 T CA 1.389 63.471 62.100 -0.030 0.000 1.142 154 T CB -0.575 68.282 68.868 -0.017 0.000 0.866 154 T HN 0.288 nan 8.240 nan 0.000 0.444 155 V N 1.401 121.302 119.914 -0.022 0.000 2.427 155 V HA -0.142 3.978 4.120 0.000 0.000 0.248 155 V C 2.495 178.584 176.094 -0.009 0.000 1.051 155 V CA 1.579 63.875 62.300 -0.007 0.000 1.048 155 V CB -0.556 31.271 31.823 0.006 0.000 0.666 155 V HN 0.529 nan 8.190 nan 0.000 0.456 156 E N -0.109 120.076 120.200 -0.025 0.000 2.058 156 E HA -0.273 4.077 4.350 0.000 0.000 0.194 156 E C 1.964 178.553 176.600 -0.019 0.000 0.997 156 E CA 1.739 58.125 56.400 -0.024 0.000 0.801 156 E CB -0.197 29.477 29.700 -0.043 0.000 0.746 156 E HN 0.584 nan 8.360 nan 0.000 0.450 157 D N 0.418 120.805 120.400 -0.022 0.000 2.092 157 D HA -0.141 4.499 4.640 0.000 0.000 0.193 157 D C 1.726 178.020 176.300 -0.010 0.000 0.994 157 D CA 1.199 55.189 54.000 -0.017 0.000 0.828 157 D CB 0.012 40.801 40.800 -0.018 0.000 0.963 157 D HN 0.022 nan 8.370 nan 0.000 0.450 158 K N -0.200 120.196 120.400 -0.007 0.000 2.103 158 K HA -0.096 4.224 4.320 0.000 0.000 0.207 158 K C 2.153 178.754 176.600 0.001 0.000 1.048 158 K CA 0.664 56.950 56.287 -0.002 0.000 0.930 158 K CB -0.095 32.406 32.500 0.001 0.000 0.716 158 K HN 0.204 nan 8.250 nan 0.000 0.444 159 L N 0.394 121.618 121.223 0.002 0.000 2.131 159 L HA -0.103 4.237 4.340 0.000 0.000 0.206 159 L C 2.122 178.992 176.870 0.001 0.000 1.087 159 L CA 0.775 55.619 54.840 0.006 0.000 0.767 159 L CB -0.117 41.950 42.059 0.013 0.000 0.917 159 L HN 0.154 nan 8.230 nan 0.000 0.441 160 L N -1.196 120.024 121.223 -0.005 0.000 2.145 160 L HA 0.254 4.595 4.340 0.000 0.000 0.201 160 L C 1.182 178.048 176.870 -0.007 0.000 1.075 160 L CA 0.557 55.392 54.840 -0.007 0.000 0.773 160 L CB -0.632 41.419 42.059 -0.012 0.000 0.936 160 L HN 0.364 nan 8.230 nan 0.000 0.451 173 G N 0.757 109.556 108.800 -0.001 0.000 2.527 173 G HA2 0.489 4.450 3.960 0.000 0.000 0.248 173 G HA3 0.489 4.450 3.960 0.000 0.000 0.248 173 G C 0.691 175.592 174.900 0.003 0.000 1.231 173 G CA 0.539 45.639 45.100 0.000 0.000 0.838 173 G HN 1.260 nan 8.290 nan 0.000 0.570 174 S N -0.115 115.588 115.700 0.004 0.000 2.560 174 S HA 0.053 4.523 4.470 0.000 0.000 0.284 174 S C 0.987 175.592 174.600 0.008 0.000 1.327 174 S CA -0.195 58.008 58.200 0.006 0.000 1.055 174 S CB 0.784 63.988 63.200 0.007 0.000 0.868 174 S HN 0.521 nan 8.310 nan 0.000 0.506 175 Q N 2.278 122.082 119.800 0.007 0.000 2.280 175 Q HA 0.157 4.497 4.340 0.000 0.000 0.201 175 Q C 0.357 176.363 176.000 0.010 0.000 0.890 175 Q CA 0.062 55.870 55.803 0.008 0.000 0.947 175 Q CB 0.238 28.979 28.738 0.006 0.000 1.081 175 Q HN 0.625 nan 8.270 nan 0.000 0.502 176 S N 2.978 118.684 115.700 0.010 0.000 2.465 176 S HA 0.112 4.582 4.470 0.000 0.000 0.280 176 S C -1.250 173.358 174.600 0.013 0.000 1.232 176 S CA -1.206 57.000 58.200 0.011 0.000 1.066 176 S CB 0.778 63.984 63.200 0.010 0.000 0.929 176 S HN 0.056 nan 8.310 nan 0.000 0.494 177 P HA -0.068 nan 4.420 nan 0.000 0.216 177 P C 1.251 178.559 177.300 0.013 0.000 1.150 177 P CA 1.046 64.154 63.100 0.014 0.000 0.837 177 P CB -0.020 31.686 31.700 0.011 0.000 0.786 178 S N -0.082 115.623 115.700 0.010 0.000 2.387 178 S HA -0.072 4.398 4.470 0.000 0.000 0.226 178 S C 1.871 176.477 174.600 0.010 0.000 1.026 178 S CA 0.556 58.760 58.200 0.007 0.000 0.972 178 S CB -1.041 62.162 63.200 0.005 0.000 0.814 178 S HN 0.061 nan 8.310 nan 0.000 0.477 179 L N 1.564 122.795 121.223 0.014 0.000 2.131 179 L HA 0.009 4.349 4.340 0.000 0.000 0.210 179 L C 1.961 178.848 176.870 0.029 0.000 1.092 179 L CA 1.324 56.175 54.840 0.019 0.000 0.759 179 L CB -0.578 41.492 42.059 0.018 0.000 0.903 179 L HN 0.259 nan 8.230 nan 0.000 0.435 180 L N -1.161 120.082 121.223 0.034 0.000 2.056 180 L HA -0.135 4.205 4.340 0.000 0.000 0.207 180 L C 2.237 179.136 176.870 0.049 0.000 1.078 180 L CA 1.653 56.529 54.840 0.060 0.000 0.749 180 L CB -0.444 41.653 42.059 0.062 0.000 0.901 180 L HN 0.258 nan 8.230 nan 0.000 0.433 181 L N -0.681 120.548 121.223 0.009 0.000 2.141 181 L HA -0.192 4.148 4.340 0.000 0.000 0.209 181 L C 2.517 179.350 176.870 -0.062 0.000 1.094 181 L CA 1.415 56.230 54.840 -0.042 0.000 0.763 181 L CB -0.483 41.557 42.059 -0.031 0.000 0.908 181 L HN 0.427 nan 8.230 nan 0.000 0.437 182 E N 0.465 120.655 120.200 -0.017 0.000 2.072 182 E HA -0.263 4.088 4.350 0.000 0.000 0.191 182 E C 2.226 178.831 176.600 0.008 0.000 0.985 182 E CA 0.882 57.281 56.400 -0.002 0.000 0.801 182 E CB 0.006 29.717 29.700 0.017 0.000 0.750 182 E HN 0.281 nan 8.360 nan 0.000 0.452 183 L N 1.535 122.777 121.223 0.031 0.000 2.081 183 L HA -0.211 4.129 4.340 0.000 0.000 0.212 183 L C 2.492 179.372 176.870 0.016 0.000 1.080 183 L CA 2.042 56.932 54.840 0.083 0.000 0.754 183 L CB -0.418 41.746 42.059 0.176 0.000 0.893 183 L HN 0.052 nan 8.230 nan 0.000 0.433 184 R N -1.397 118.943 120.500 -0.265 0.000 2.090 184 R HA -0.184 4.156 4.340 0.000 0.000 0.228 184 R C 2.316 178.439 176.300 -0.295 0.000 1.110 184 R CA 1.341 56.997 56.100 -0.740 0.000 0.973 184 R CB -0.230 29.437 30.300 -1.056 0.000 0.869 184 R HN 0.377 nan 8.270 nan 0.000 0.440 185 Q N 0.577 120.293 119.800 -0.141 0.000 2.172 185 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 185 Q C 1.825 177.871 176.000 0.078 0.000 0.964 185 Q CA 1.445 57.227 55.803 -0.036 0.000 0.855 185 Q CB -0.051 28.676 28.738 -0.019 0.000 0.918 185 Q HN 0.461 nan 8.270 nan 0.000 0.444 186 I N 0.459 121.107 120.570 0.129 0.000 2.163 186 I HA -0.300 3.870 4.170 0.000 0.000 0.243 186 I C 1.444 177.800 176.117 0.397 0.000 1.085 186 I CA 1.408 62.887 61.300 0.299 0.000 1.347 186 I CB -0.249 37.886 38.000 0.224 0.000 1.044 186 I HN 0.191 nan 8.210 nan 0.000 0.408 187 D N 0.874 121.436 120.400 0.270 0.000 2.117 187 D HA -0.119 4.521 4.640 0.000 0.000 0.198 187 D C 2.242 178.638 176.300 0.161 0.000 0.982 187 D CA 1.525 55.684 54.000 0.264 0.000 0.828 187 D CB -0.222 40.724 40.800 0.244 0.000 0.967 187 D HN 0.337 nan 8.370 nan 0.000 0.464 188 A N 1.320 124.184 122.820 0.073 0.000 1.845 188 A HA -0.207 4.113 4.320 0.000 0.000 0.215 188 A C 1.897 179.615 177.584 0.223 0.000 1.195 188 A CA 1.939 54.014 52.037 0.064 0.000 0.616 188 A CB -0.664 18.297 19.000 -0.064 0.000 0.832 188 A HN 0.030 nan 8.150 nan 0.000 0.443 189 D N -0.838 119.655 120.400 0.155 0.000 2.123 189 D HA -0.143 4.498 4.640 0.000 0.000 0.196 189 D C 1.563 177.852 176.300 -0.017 0.000 0.992 189 D CA 1.220 55.254 54.000 0.057 0.000 0.833 189 D CB -0.473 40.331 40.800 0.007 0.000 0.954 189 D HN 0.465 nan 8.370 nan 0.000 0.455 190 F N 0.064 120.030 119.950 0.027 0.000 2.293 190 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 190 F C 2.344 178.085 175.800 -0.099 0.000 1.086 190 F CA 0.628 58.603 58.000 -0.041 0.000 1.375 190 F CB -0.103 38.849 39.000 -0.079 0.000 1.045 190 F HN -0.065 nan 8.300 nan 0.000 0.516 191 M N -1.043 118.615 119.600 0.096 0.000 2.236 191 M HA -0.069 4.411 4.480 0.000 0.000 0.266 191 M C 2.302 178.578 176.300 -0.040 0.000 1.070 191 M CA 1.042 56.363 55.300 0.034 0.000 1.137 191 M CB -1.235 31.428 32.600 0.105 0.000 1.378 191 M HN 0.243 nan 8.290 nan 0.000 0.426 192 L N 1.030 122.223 121.223 -0.049 0.000 2.017 192 L HA -0.175 4.165 4.340 0.000 0.000 0.208 192 L C 2.232 178.992 176.870 -0.184 0.000 1.073 192 L CA 1.947 56.667 54.840 -0.200 0.000 0.745 192 L CB -0.576 41.362 42.059 -0.201 0.000 0.894 192 L HN 0.174 nan 8.230 nan 0.000 0.432 193 K N -0.988 119.300 120.400 -0.185 0.000 2.160 193 K HA -0.153 4.168 4.320 0.000 0.000 0.206 193 K C 1.892 178.347 176.600 -0.240 0.000 1.047 193 K CA 1.594 57.750 56.287 -0.218 0.000 0.930 193 K CB -0.301 32.016 32.500 -0.305 0.000 0.720 193 K HN 0.317 nan 8.250 nan 0.000 0.450 194 V N 1.534 121.294 119.914 -0.257 0.000 2.379 194 V HA -0.189 3.931 4.120 0.000 0.000 0.245 194 V C 1.917 177.821 176.094 -0.317 0.000 1.044 194 V CA 1.589 63.646 62.300 -0.406 0.000 1.036 194 V CB -0.386 31.222 31.823 -0.357 0.000 0.664 194 V HN 0.319 nan 8.190 nan 0.000 0.453 195 E N 0.461 120.535 120.200 -0.210 0.000 2.058 195 E HA -0.213 4.137 4.350 0.000 0.000 0.194 195 E C 2.256 178.772 176.600 -0.139 0.000 0.997 195 E CA 1.468 57.772 56.400 -0.160 0.000 0.801 195 E CB -0.279 29.329 29.700 -0.154 0.000 0.746 195 E HN 0.482 nan 8.360 nan 0.000 0.450 196 L N 0.714 121.851 121.223 -0.144 0.000 1.994 196 L HA -0.203 4.137 4.340 0.000 0.000 0.208 196 L C 2.694 179.525 176.870 -0.065 0.000 1.071 196 L CA 1.148 55.927 54.840 -0.102 0.000 0.745 196 L CB -0.634 41.356 42.059 -0.114 0.000 0.892 196 L HN 0.158 nan 8.230 nan 0.000 0.431 197 A N 0.319 123.072 122.820 -0.112 0.000 1.940 197 A HA -0.222 4.098 4.320 0.000 0.000 0.219 197 A C 2.439 180.021 177.584 -0.004 0.000 1.176 197 A CA 2.378 54.388 52.037 -0.045 0.000 0.631 197 A CB -0.995 17.923 19.000 -0.136 0.000 0.814 197 A HN 0.569 nan 8.150 nan 0.000 0.446 198 T N -2.988 111.509 114.554 -0.095 0.000 2.777 198 T HA -0.134 4.216 4.350 0.000 0.000 0.266 198 T C 1.849 176.547 174.700 -0.003 0.000 1.040 198 T CA 1.919 64.010 62.100 -0.014 0.000 1.141 198 T CB -1.165 67.675 68.868 -0.048 0.000 0.868 198 T HN 0.341 nan 8.240 nan 0.000 0.444 199 T N 1.153 115.700 114.554 -0.010 0.000 2.624 199 T HA -0.225 4.125 4.350 0.000 0.000 0.268 199 T C 1.815 176.546 174.700 0.052 0.000 1.041 199 T CA 2.073 64.179 62.100 0.011 0.000 1.159 199 T CB -0.713 68.158 68.868 0.005 0.000 0.863 199 T HN 0.635 nan 8.240 nan 0.000 0.434 200 H N 0.761 119.810 119.070 -0.035 0.000 2.353 200 H HA 0.055 4.612 4.556 0.000 0.000 0.300 200 H C 2.043 177.357 175.328 -0.024 0.000 1.090 200 H CA 1.120 57.153 56.048 -0.026 0.000 1.327 200 H CB -0.704 29.043 29.762 -0.024 0.000 1.383 200 H HN 0.194 nan 8.280 nan 0.000 0.508 201 L N 0.021 121.170 121.223 -0.122 0.000 2.079 201 L HA -0.146 4.194 4.340 0.000 0.000 0.210 201 L C 2.257 179.016 176.870 -0.185 0.000 1.081 201 L CA 1.822 56.549 54.840 -0.188 0.000 0.752 201 L CB -0.733 41.289 42.059 -0.061 0.000 0.896 201 L HN 0.230 nan 8.230 nan 0.000 0.433 202 S N -1.272 114.364 115.700 -0.108 0.000 2.356 202 S HA -0.189 4.281 4.470 0.000 0.000 0.223 202 S C 1.810 176.359 174.600 -0.085 0.000 1.032 202 S CA 1.719 59.865 58.200 -0.089 0.000 1.005 202 S CB -0.756 62.418 63.200 -0.043 0.000 0.867 202 S HN 0.568 nan 8.310 nan 0.000 0.449 203 T N 2.987 117.501 114.554 -0.067 0.000 2.635 203 T HA -0.093 4.257 4.350 0.000 0.000 0.267 203 T C 1.892 176.541 174.700 -0.085 0.000 1.040 203 T CA 1.317 63.391 62.100 -0.043 0.000 1.156 203 T CB -0.352 68.523 68.868 0.013 0.000 0.863 203 T HN 0.180 nan 8.240 nan 0.000 0.430 204 M N 0.782 120.269 119.600 -0.189 0.000 2.108 204 M HA -0.072 4.408 4.480 0.000 0.000 0.261 204 M C 2.502 178.719 176.300 -0.140 0.000 1.066 204 M CA 1.211 56.400 55.300 -0.185 0.000 1.107 204 M CB -1.376 31.046 32.600 -0.297 0.000 1.356 204 M HN 0.148 nan 8.290 nan 0.000 0.406 205 V N 0.017 119.813 119.914 -0.196 0.000 2.343 205 V HA -0.257 3.864 4.120 0.000 0.000 0.247 205 V C 2.489 178.571 176.094 -0.020 0.000 1.051 205 V CA 1.560 63.735 62.300 -0.208 0.000 1.036 205 V CB -0.669 30.948 31.823 -0.345 0.000 0.654 205 V HN 0.444 nan 8.190 nan 0.000 0.451 206 R N 0.186 120.677 120.500 -0.016 0.000 2.075 206 R HA -0.092 4.248 4.340 0.000 0.000 0.232 206 R C 2.473 178.811 176.300 0.063 0.000 1.126 206 R CA 1.410 57.532 56.100 0.036 0.000 0.963 206 R CB -0.655 29.657 30.300 0.020 0.000 0.858 206 R HN 0.531 nan 8.270 nan 0.000 0.435 207 A N 0.954 123.799 122.820 0.042 0.000 1.883 207 A HA -0.136 4.184 4.320 0.000 0.000 0.217 207 A C 2.382 180.027 177.584 0.102 0.000 1.186 207 A CA 1.622 53.694 52.037 0.059 0.000 0.624 207 A CB -0.599 18.422 19.000 0.036 0.000 0.822 207 A HN 0.122 nan 8.150 nan 0.000 0.444 208 V N -0.035 119.953 119.914 0.123 0.000 2.515 208 V HA -0.229 3.891 4.120 0.000 0.000 0.250 208 V C 2.372 178.616 176.094 0.249 0.000 1.058 208 V CA 1.749 64.172 62.300 0.204 0.000 1.064 208 V CB -0.721 31.271 31.823 0.282 0.000 0.675 208 V HN 0.550 nan 8.190 nan 0.000 0.461 209 I N 0.802 121.512 120.570 0.233 0.000 2.127 209 I HA -0.301 3.869 4.170 0.000 0.000 0.241 209 I C 2.456 178.702 176.117 0.216 0.000 1.075 209 I CA 2.331 63.762 61.300 0.218 0.000 1.334 209 I CB -0.502 37.602 38.000 0.175 0.000 1.040 209 I HN 0.409 nan 8.210 nan 0.000 0.405 210 N N 0.909 119.709 118.700 0.167 0.000 2.058 210 N HA -0.183 4.557 4.740 0.000 0.000 0.191 210 N C 1.843 177.448 175.510 0.158 0.000 1.037 210 N CA 1.828 54.966 53.050 0.147 0.000 0.848 210 N CB -0.212 38.338 38.487 0.105 0.000 1.021 210 N HN 0.323 nan 8.380 nan 0.000 0.422 211 A N -0.616 122.296 122.820 0.154 0.000 1.917 211 A HA -0.207 4.113 4.320 0.000 0.000 0.219 211 A C 2.249 179.940 177.584 0.178 0.000 1.182 211 A CA 1.659 53.780 52.037 0.141 0.000 0.633 211 A CB -1.373 17.707 19.000 0.132 0.000 0.819 211 A HN 0.626 nan 8.150 nan 0.000 0.448 212 Y N 0.278 120.651 120.300 0.122 0.000 2.109 212 Y HA -0.134 4.416 4.550 0.000 0.000 0.285 212 Y C 2.067 178.089 175.900 0.203 0.000 1.131 212 Y CA 2.011 60.197 58.100 0.144 0.000 1.121 212 Y CB -0.286 38.246 38.460 0.120 0.000 0.987 212 Y HN 0.205 nan 8.280 nan 0.000 0.495 213 L N -0.302 121.151 121.223 0.383 0.000 2.131 213 L HA -0.233 4.107 4.340 0.000 0.000 0.210 213 L C 2.266 179.298 176.870 0.270 0.000 1.092 213 L CA 1.014 56.064 54.840 0.349 0.000 0.759 213 L CB -0.542 41.699 42.059 0.303 0.000 0.903 213 L HN 0.327 nan 8.230 nan 0.000 0.435 214 L N -0.503 120.811 121.223 0.152 0.000 2.291 214 L HA -0.100 4.240 4.340 0.000 0.000 0.214 214 L C 1.339 178.195 176.870 -0.024 0.000 1.120 214 L CA 0.795 55.675 54.840 0.066 0.000 0.799 214 L CB -0.247 41.842 42.059 0.050 0.000 0.925 214 L HN 0.377 nan 8.230 nan 0.000 0.446 215 N N -0.935 117.736 118.700 -0.048 0.000 2.200 215 N HA -0.013 4.727 4.740 0.000 0.000 0.224 215 N C 1.341 176.711 175.510 -0.233 0.000 1.179 215 N CA -0.033 52.934 53.050 -0.138 0.000 0.877 215 N CB 0.382 38.821 38.487 -0.079 0.000 1.072 215 N HN 0.512 nan 8.380 nan 0.000 0.519 216 W N 1.590 122.670 121.300 -0.367 0.000 2.402 216 W HA 0.071 4.731 4.660 0.000 0.000 0.286 216 W C 0.995 177.346 176.519 -0.280 0.000 1.221 216 W CA 0.308 57.339 57.345 -0.523 0.000 1.257 216 W CB -0.436 28.606 29.460 -0.696 0.000 1.120 216 W HN -0.084 nan 8.180 nan 0.000 0.551 217 K N 0.823 120.618 120.400 -1.009 0.000 2.057 217 K HA -0.120 4.200 4.320 0.000 0.000 0.206 217 K C 2.170 178.528 176.600 -0.404 0.000 1.050 217 K CA 1.325 57.059 56.287 -0.922 0.000 0.935 217 K CB -0.166 31.717 32.500 -1.028 0.000 0.715 217 K HN -0.133 nan 8.250 nan 0.000 0.439 218 K N 1.018 121.226 120.400 -0.321 0.000 2.288 218 K HA -0.016 4.304 4.320 0.000 0.000 0.201 218 K C 2.017 178.536 176.600 -0.136 0.000 1.048 218 K CA 0.687 56.858 56.287 -0.193 0.000 0.956 218 K CB -0.066 32.338 32.500 -0.160 0.000 0.746 218 K HN 0.194 nan 8.250 nan 0.000 0.461 219 L N 0.484 121.630 121.223 -0.128 0.000 2.093 219 L HA -0.160 4.180 4.340 0.000 0.000 0.208 219 L C 2.062 178.918 176.870 -0.024 0.000 1.085 219 L CA 0.786 55.586 54.840 -0.066 0.000 0.755 219 L CB -0.337 41.689 42.059 -0.054 0.000 0.904 219 L HN 0.062 nan 8.230 nan 0.000 0.435 220 I N -1.265 119.302 120.570 -0.005 0.000 2.429 220 I HA -0.054 4.116 4.170 0.000 0.000 0.247 220 I C 0.856 176.967 176.117 -0.010 0.000 1.099 220 I CA 0.935 62.254 61.300 0.033 0.000 1.422 220 I CB -0.646 37.420 38.000 0.111 0.000 1.112 220 I HN 0.241 nan 8.210 nan 0.000 0.430 221 Q N 2.325 122.094 119.800 -0.052 0.000 2.644 221 Q HA 0.275 4.615 4.340 0.000 0.000 0.245 221 Q C -1.866 174.086 176.000 -0.080 0.000 1.064 221 Q CA -1.770 53.997 55.803 -0.060 0.000 0.860 221 Q CB 1.114 29.811 28.738 -0.068 0.000 1.145 221 Q HN 0.277 nan 8.270 nan 0.000 0.515 222 P HA -0.015 nan 4.420 nan 0.000 0.241 222 P C -0.226 177.035 177.300 -0.066 0.000 1.191 222 P CA 0.425 63.479 63.100 -0.077 0.000 0.771 222 P CB 0.761 32.415 31.700 -0.077 0.000 0.929 223 R N -0.331 120.135 120.500 -0.057 0.000 2.564 223 R HA 0.513 4.853 4.340 0.000 0.000 0.284 223 R C -0.148 176.126 176.300 -0.044 0.000 1.031 223 R CA -0.292 55.779 56.100 -0.047 0.000 0.904 223 R CB 2.122 32.398 30.300 -0.041 0.000 1.199 223 R HN 0.001 nan 8.270 nan 0.000 0.443 224 T N -1.433 113.098 114.554 -0.039 0.000 2.696 224 T HA 0.911 5.262 4.350 0.000 0.000 0.291 224 T C 0.004 174.693 174.700 -0.019 0.000 1.095 224 T CA -0.558 61.522 62.100 -0.033 0.000 1.026 224 T CB 2.228 71.072 68.868 -0.040 0.000 1.390 224 T HN 0.866 nan 8.240 nan 0.000 0.513 225 G N 0.257 109.050 108.800 -0.012 0.000 2.525 225 G HA2 0.363 4.323 3.960 0.000 0.000 0.685 225 G HA3 0.363 4.323 3.960 0.000 0.000 0.685 225 G C -0.477 174.415 174.900 -0.014 0.000 1.285 225 G CA -0.385 44.722 45.100 0.011 0.000 0.849 225 G HN 1.075 nan 8.290 nan 0.000 0.653 226 T N 0.111 114.648 114.554 -0.028 0.000 2.814 226 T HA 0.592 4.942 4.350 0.000 0.000 0.284 226 T C -0.150 174.537 174.700 -0.022 0.000 0.998 226 T CA -0.427 61.596 62.100 -0.128 0.000 0.935 226 T CB 1.024 69.586 68.868 -0.511 0.000 1.167 226 T HN 0.450 nan 8.240 nan 0.000 0.545 227 D N 0.207 120.592 120.400 -0.025 0.000 2.772 227 D HA 0.166 4.806 4.640 0.000 0.000 0.273 227 D C 0.804 177.230 176.300 0.209 0.000 1.233 227 D CA -0.274 53.831 54.000 0.173 0.000 0.984 227 D CB 0.091 40.906 40.800 0.024 0.000 1.000 227 D HN 0.470 nan 8.370 nan 0.000 0.514 228 H N 0.548 119.712 119.070 0.157 0.000 2.389 228 H HA 0.032 4.588 4.556 0.000 0.000 0.299 228 H C 1.934 177.284 175.328 0.036 0.000 1.081 228 H CA 0.892 56.986 56.048 0.076 0.000 1.345 228 H CB 0.465 30.247 29.762 0.033 0.000 1.393 228 H HN 0.316 nan 8.280 nan 0.000 0.520 229 M N -0.081 119.587 119.600 0.113 0.000 2.374 229 M HA -0.050 4.430 4.480 0.000 0.000 0.264 229 M C -0.095 175.987 176.300 -0.362 0.000 1.067 229 M CA 1.026 56.191 55.300 -0.226 0.000 1.103 229 M CB -0.014 32.274 32.600 -0.521 0.000 1.402 229 M HN -0.049 nan 8.290 nan 0.000 0.444 230 F N -0.946 119.021 119.950 0.029 0.000 2.450 230 F HA 0.507 5.034 4.527 0.000 0.000 0.332 230 F C 0.334 176.141 175.800 0.011 0.000 1.093 230 F CA -0.637 57.371 58.000 0.013 0.000 1.003 230 F CB 1.602 40.604 39.000 0.003 0.000 1.151 230 F HN -0.235 nan 8.300 nan 0.000 0.474 231 S N 0.000 115.806 115.700 0.177 0.000 2.498 231 S HA 0.000 4.470 4.470 0.000 0.000 0.327 231 S CA 0.000 58.268 58.200 0.113 0.000 1.107 231 S CB 0.000 63.243 63.200 0.071 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517