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_Q 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 56.289 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 1.555 122.058 120.500 0.004 0.000 2.090 5 R HA 0.009 4.348 4.340 -0.001 0.000 0.228 5 R C 1.736 178.039 176.300 0.006 0.000 1.110 5 R CA 1.692 57.795 56.100 0.005 0.000 0.973 5 R CB -0.137 30.166 30.300 0.004 0.000 0.869 5 R HN 0.650 nan 8.270 nan 0.000 0.440 6 A N 1.304 124.127 122.820 0.005 0.000 1.898 6 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 6 A C 2.382 179.971 177.584 0.008 0.000 1.181 6 A CA 1.567 53.607 52.037 0.005 0.000 0.620 6 A CB -0.768 18.234 19.000 0.003 0.000 0.819 6 A HN 0.373 nan 8.150 nan 0.000 0.442 7 A N -0.058 122.767 122.820 0.008 0.000 1.892 7 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 7 A C 2.186 179.779 177.584 0.014 0.000 1.188 7 A CA 1.734 53.777 52.037 0.010 0.000 0.631 7 A CB -0.719 18.286 19.000 0.009 0.000 0.822 7 A HN 0.494 nan 8.150 nan 0.000 0.447 8 L N -0.663 120.568 121.223 0.014 0.000 2.046 8 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 8 L C 2.531 179.413 176.870 0.020 0.000 1.077 8 L CA 1.380 56.230 54.840 0.017 0.000 0.747 8 L CB -0.473 41.594 42.059 0.014 0.000 0.896 8 L HN 0.411 nan 8.230 nan 0.000 0.432 9 I N -0.895 119.686 120.570 0.017 0.000 2.252 9 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 9 I C 2.637 178.769 176.117 0.025 0.000 1.102 9 I CA 0.945 62.256 61.300 0.019 0.000 1.385 9 I CB -0.240 37.769 38.000 0.014 0.000 1.064 9 I HN 0.298 nan 8.210 nan 0.000 0.414 10 Q N 1.419 121.232 119.800 0.022 0.000 2.096 10 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 10 Q C 1.914 177.933 176.000 0.032 0.000 0.982 10 Q CA 1.817 57.634 55.803 0.024 0.000 0.850 10 Q CB -0.227 28.521 28.738 0.017 0.000 0.901 10 Q HN 0.410 nan 8.270 nan 0.000 0.422 11 N N -0.250 118.469 118.700 0.032 0.000 2.069 11 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 11 N C 1.732 177.280 175.510 0.064 0.000 1.031 11 N CA 1.206 54.280 53.050 0.040 0.000 0.852 11 N CB -0.444 38.065 38.487 0.035 0.000 1.018 11 N HN 0.274 nan 8.380 nan 0.000 0.423 12 L N 0.822 122.085 121.223 0.067 0.000 2.013 12 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 12 L C 2.456 179.403 176.870 0.129 0.000 1.073 12 L CA 1.401 56.298 54.840 0.096 0.000 0.753 12 L CB -0.217 41.874 42.059 0.053 0.000 0.890 12 L HN 0.197 nan 8.230 nan 0.000 0.432 13 R N -0.613 119.939 120.500 0.086 0.000 2.093 13 R HA -0.094 4.246 4.340 -0.001 0.000 0.224 13 R C 1.864 178.212 176.300 0.081 0.000 1.101 13 R CA 1.043 57.196 56.100 0.088 0.000 0.979 13 R CB -0.291 30.043 30.300 0.057 0.000 0.877 13 R HN 0.344 nan 8.270 nan 0.000 0.441 14 D N 0.513 120.947 120.400 0.056 0.000 2.149 14 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 14 D C 1.798 178.107 176.300 0.015 0.000 0.990 14 D CA 1.418 55.437 54.000 0.031 0.000 0.839 14 D CB -0.101 40.711 40.800 0.019 0.000 0.948 14 D HN 0.063 nan 8.370 nan 0.000 0.460 15 S N -0.698 115.026 115.700 0.039 0.000 2.371 15 S HA -0.084 4.385 4.470 -0.001 0.000 0.224 15 S C 0.391 174.872 174.600 -0.198 0.000 1.029 15 S CA 0.549 58.718 58.200 -0.053 0.000 0.978 15 S CB -0.063 63.161 63.200 0.041 0.000 0.833 15 S HN 0.248 nan 8.310 nan 0.000 0.466 16 Y N 2.462 122.763 120.300 0.002 0.000 2.587 16 Y HA 0.387 4.936 4.550 -0.001 0.000 0.328 16 Y C 0.804 176.710 175.900 0.010 0.000 0.980 16 Y CA -1.043 57.057 58.100 0.000 0.000 1.272 16 Y CB 0.380 38.839 38.460 -0.000 0.000 1.094 16 Y HN 0.094 nan 8.280 nan 0.000 0.503 17 T N -2.597 112.004 114.554 0.078 0.000 2.893 17 T HA 0.188 4.538 4.350 -0.001 0.000 0.279 17 T C 1.124 175.873 174.700 0.083 0.000 0.991 17 T CA -0.640 61.502 62.100 0.070 0.000 0.950 17 T CB 1.425 70.309 68.868 0.027 0.000 1.223 17 T HN 0.485 nan 8.240 nan 0.000 0.585 18 E N 0.209 120.459 120.200 0.083 0.000 2.204 18 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 18 E C 2.004 178.646 176.600 0.069 0.000 0.989 18 E CA 1.796 58.259 56.400 0.105 0.000 0.824 18 E CB -0.664 29.092 29.700 0.093 0.000 0.756 18 E HN 0.884 nan 8.360 nan 0.000 0.477 19 T N -1.639 112.933 114.554 0.030 0.000 2.995 19 T HA 0.013 4.362 4.350 -0.001 0.000 0.269 19 T C 2.105 176.819 174.700 0.024 0.000 1.091 19 T CA 0.975 63.106 62.100 0.052 0.000 1.128 19 T CB -0.066 68.815 68.868 0.021 0.000 0.891 19 T HN -0.058 nan 8.240 nan 0.000 0.492 20 S N 2.531 118.227 115.700 -0.007 0.000 2.356 20 S HA -0.122 4.348 4.470 -0.001 0.000 0.223 20 S C 2.555 177.104 174.600 -0.085 0.000 1.032 20 S CA 1.504 59.672 58.200 -0.054 0.000 1.005 20 S CB -0.524 62.654 63.200 -0.037 0.000 0.867 20 S HN 0.832 nan 8.310 nan 0.000 0.449 21 S N 1.231 116.905 115.700 -0.044 0.000 2.406 21 S HA 0.015 4.485 4.470 -0.001 0.000 0.228 21 S C 1.618 176.022 174.600 -0.328 0.000 1.020 21 S CA 0.498 58.592 58.200 -0.177 0.000 0.965 21 S CB -0.628 62.550 63.200 -0.037 0.000 0.798 21 S HN 0.413 nan 8.310 nan 0.000 0.488 22 F N 3.376 123.139 119.950 -0.311 0.000 2.113 22 F HA 0.161 4.688 4.527 -0.001 0.000 0.297 22 F C 2.553 178.164 175.800 -0.315 0.000 1.103 22 F CA 0.335 58.139 58.000 -0.328 0.000 1.248 22 F CB -1.164 37.709 39.000 -0.212 0.000 0.999 22 F HN 0.252 nan 8.300 nan 0.000 0.475 23 A N 0.217 122.851 122.820 -0.310 0.000 1.896 23 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 23 A C 2.377 179.686 177.584 -0.458 0.000 1.206 23 A CA 2.777 54.591 52.037 -0.372 0.000 0.647 23 A CB -1.549 17.320 19.000 -0.218 0.000 0.828 23 A HN 0.282 nan 8.150 nan 0.000 0.455 24 V N 0.365 119.982 119.914 -0.496 0.000 2.332 24 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 24 V C 2.418 177.973 176.094 -0.899 0.000 1.055 24 V CA 1.878 63.748 62.300 -0.717 0.000 1.038 24 V CB -0.667 30.642 31.823 -0.856 0.000 0.651 24 V HN 0.549 nan 8.190 nan 0.000 0.450 25 I N -0.159 119.944 120.570 -0.777 0.000 2.439 25 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 25 I C 2.499 178.396 176.117 -0.366 0.000 1.139 25 I CA 1.362 62.324 61.300 -0.564 0.000 1.438 25 I CB -1.076 36.651 38.000 -0.455 0.000 1.085 25 I HN 0.476 nan 8.210 nan 0.000 0.427 26 E N 0.565 120.438 120.200 -0.545 0.000 2.051 26 E HA -0.276 4.073 4.350 -0.001 0.000 0.192 26 E C 2.013 178.482 176.600 -0.219 0.000 0.991 26 E CA 1.348 57.490 56.400 -0.430 0.000 0.799 26 E CB -0.030 29.321 29.700 -0.582 0.000 0.748 26 E HN 0.338 nan 8.360 nan 0.000 0.449 27 E N 0.500 120.565 120.200 -0.225 0.000 2.077 27 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 27 E C 1.608 178.272 176.600 0.107 0.000 0.989 27 E CA 1.273 57.626 56.400 -0.078 0.000 0.800 27 E CB -0.287 29.350 29.700 -0.105 0.000 0.746 27 E HN 0.268 nan 8.360 nan 0.000 0.452 28 W N 0.713 121.936 121.300 -0.129 0.000 2.358 28 W HA 0.073 4.732 4.660 -0.001 0.000 0.303 28 W C 2.477 178.951 176.519 -0.075 0.000 1.208 28 W CA 1.203 58.492 57.345 -0.095 0.000 1.274 28 W CB -1.334 28.067 29.460 -0.098 0.000 1.138 28 W HN 0.268 nan 8.180 nan 0.000 0.515 29 A N -0.165 122.738 122.820 0.138 0.000 1.933 29 A HA 0.084 4.403 4.320 -0.001 0.000 0.218 29 A C 2.052 179.658 177.584 0.036 0.000 1.175 29 A CA 2.585 54.661 52.037 0.065 0.000 0.628 29 A CB -0.831 18.184 19.000 0.026 0.000 0.814 29 A HN 0.128 nan 8.150 nan 0.000 0.444 30 A N -1.293 121.540 122.820 0.021 0.000 2.686 30 A HA 0.479 4.798 4.320 -0.001 0.000 0.221 30 A C 2.327 179.921 177.584 0.018 0.000 2.249 30 A CA 1.014 53.056 52.037 0.008 0.000 1.005 30 A CB -1.395 17.596 19.000 -0.014 0.000 1.391 30 A HN 0.734 nan 8.150 nan 0.000 0.536 31 G N -0.532 108.278 108.800 0.017 0.000 2.599 31 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 31 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 31 G C 1.514 176.430 174.900 0.027 0.000 1.193 31 G CA 2.190 47.302 45.100 0.020 0.000 0.778 31 G HN 0.485 nan 8.290 nan 0.000 0.589 32 T N 1.236 115.820 114.554 0.050 0.000 2.684 32 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 32 T C 2.454 177.139 174.700 -0.025 0.000 1.036 32 T CA 1.161 63.269 62.100 0.014 0.000 1.148 32 T CB -0.263 68.606 68.868 0.002 0.000 0.863 32 T HN 0.147 nan 8.240 nan 0.000 0.436 33 L N 0.566 121.779 121.223 -0.017 0.000 2.131 33 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 33 L C 2.930 179.793 176.870 -0.012 0.000 1.092 33 L CA 1.256 56.081 54.840 -0.026 0.000 0.759 33 L CB -0.454 41.598 42.059 -0.011 0.000 0.903 33 L HN 0.323 nan 8.230 nan 0.000 0.435 34 Q N -0.478 119.321 119.800 -0.001 0.000 2.046 34 Q HA -0.252 4.087 4.340 -0.001 0.000 0.200 34 Q C 2.124 178.126 176.000 0.004 0.000 0.975 34 Q CA 1.593 57.397 55.803 0.002 0.000 0.836 34 Q CB 0.050 28.791 28.738 0.005 0.000 0.896 34 Q HN 0.301 nan 8.270 nan 0.000 0.428 35 E N 1.008 121.211 120.200 0.005 0.000 2.110 35 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 35 E C 1.614 178.224 176.600 0.016 0.000 0.988 35 E CA 1.135 57.542 56.400 0.011 0.000 0.804 35 E CB -0.273 29.434 29.700 0.012 0.000 0.745 35 E HN 0.362 nan 8.360 nan 0.000 0.458 36 I N 0.546 121.119 120.570 0.006 0.000 2.226 36 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 36 I C 2.598 178.724 176.117 0.014 0.000 1.100 36 I CA 1.625 62.937 61.300 0.018 0.000 1.374 36 I CB -0.286 37.708 38.000 -0.010 0.000 1.057 36 I HN 0.253 nan 8.210 nan 0.000 0.413 37 E N 0.826 121.027 120.200 0.002 0.000 2.107 37 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 37 E C 2.309 178.910 176.600 0.001 0.000 0.982 37 E CA 1.062 57.461 56.400 -0.002 0.000 0.809 37 E CB -0.162 29.536 29.700 -0.004 0.000 0.756 37 E HN 0.515 nan 8.360 nan 0.000 0.459 38 G N 1.460 110.265 108.800 0.007 0.000 2.446 38 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 38 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 38 G C 1.573 176.480 174.900 0.012 0.000 1.168 38 G CA 0.934 46.040 45.100 0.010 0.000 0.771 38 G HN 0.231 nan 8.290 nan 0.000 0.551 39 I N 1.439 122.022 120.570 0.023 0.000 2.226 39 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 39 I C 3.312 179.424 176.117 -0.010 0.000 1.100 39 I CA 0.964 62.279 61.300 0.026 0.000 1.374 39 I CB -0.256 37.793 38.000 0.082 0.000 1.057 39 I HN 0.249 nan 8.210 nan 0.000 0.413 40 A N 0.710 123.519 122.820 -0.018 0.000 1.908 40 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 40 A C 2.305 179.870 177.584 -0.032 0.000 1.181 40 A CA 1.653 53.665 52.037 -0.042 0.000 0.627 40 A CB -0.341 18.638 19.000 -0.036 0.000 0.818 40 A HN 0.216 nan 8.150 nan 0.000 0.445 41 K N -0.277 120.114 120.400 -0.015 0.000 2.062 41 K HA 0.073 4.392 4.320 -0.001 0.000 0.205 41 K C 2.308 178.907 176.600 -0.002 0.000 1.051 41 K CA 1.240 57.522 56.287 -0.008 0.000 0.941 41 K CB -0.996 31.502 32.500 -0.002 0.000 0.719 41 K HN 0.432 nan 8.250 nan 0.000 0.440 42 A N 1.665 124.485 122.820 -0.000 0.000 1.917 42 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 42 A C 2.420 180.005 177.584 0.002 0.000 1.182 42 A CA 2.456 54.495 52.037 0.004 0.000 0.633 42 A CB -0.674 18.330 19.000 0.008 0.000 0.819 42 A HN 0.315 nan 8.150 nan 0.000 0.448 43 A N -0.480 122.332 122.820 -0.013 0.000 1.897 43 A HA 0.260 4.579 4.320 -0.001 0.000 0.215 43 A C 2.509 180.100 177.584 0.012 0.000 1.181 43 A CA 1.865 53.891 52.037 -0.018 0.000 0.620 43 A CB -1.004 17.956 19.000 -0.067 0.000 0.821 43 A HN 1.083 nan 8.150 nan 0.000 0.443 44 A N -0.444 122.374 122.820 -0.004 0.000 1.933 44 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 44 A C 2.029 179.651 177.584 0.062 0.000 1.175 44 A CA 1.770 53.815 52.037 0.013 0.000 0.628 44 A CB -0.478 18.513 19.000 -0.016 0.000 0.814 44 A HN 0.651 nan 8.150 nan 0.000 0.444 45 E N -0.261 119.963 120.200 0.040 0.000 2.047 45 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 45 E C 2.243 178.873 176.600 0.049 0.000 0.987 45 E CA 0.878 57.302 56.400 0.040 0.000 0.799 45 E CB -0.221 29.493 29.700 0.024 0.000 0.752 45 E HN 0.534 nan 8.360 nan 0.000 0.449 46 A N 1.139 123.988 122.820 0.047 0.000 1.940 46 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 46 A C 2.114 179.737 177.584 0.064 0.000 1.176 46 A CA 1.725 53.790 52.037 0.046 0.000 0.631 46 A CB -0.944 18.076 19.000 0.033 0.000 0.814 46 A HN 0.470 nan 8.150 nan 0.000 0.446 47 H N -0.269 118.799 119.070 -0.003 0.000 2.387 47 H HA -0.112 4.443 4.556 -0.000 0.000 0.299 47 H C 2.258 177.589 175.328 0.005 0.000 1.090 47 H CA 1.697 57.744 56.048 -0.002 0.000 1.332 47 H CB -0.322 29.430 29.762 -0.017 0.000 1.386 47 H HN 0.434 nan 8.280 nan 0.000 0.516 48 G N 0.285 109.129 108.800 0.073 0.000 2.402 48 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 48 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 48 G C 1.959 176.848 174.900 -0.018 0.000 1.162 48 G CA 0.958 46.072 45.100 0.025 0.000 0.777 48 G HN 0.331 nan 8.290 nan 0.000 0.539 49 V N 1.280 121.195 119.914 0.001 0.000 2.255 49 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 49 V C 2.808 178.906 176.094 0.007 0.000 1.051 49 V CA 1.876 64.182 62.300 0.010 0.000 1.018 49 V CB -0.452 31.385 31.823 0.024 0.000 0.641 49 V HN 0.398 nan 8.190 nan 0.000 0.445 50 I N -0.509 120.050 120.570 -0.018 0.000 2.286 50 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 50 I C 2.718 178.779 176.117 -0.094 0.000 1.115 50 I CA 1.641 62.934 61.300 -0.012 0.000 1.392 50 I CB -0.466 37.500 38.000 -0.055 0.000 1.065 50 I HN 0.203 nan 8.210 nan 0.000 0.418 51 R N 1.340 121.729 120.500 -0.185 0.000 2.091 51 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 51 R C 0.748 177.008 176.300 -0.067 0.000 1.136 51 R CA 1.490 57.490 56.100 -0.167 0.000 0.959 51 R CB -0.137 30.064 30.300 -0.165 0.000 0.856 51 R HN 0.374 nan 8.270 nan 0.000 0.437 52 N N 0.767 119.449 118.700 -0.030 0.000 2.597 52 N HA 0.067 4.806 4.740 -0.001 0.000 0.269 52 N C -1.101 174.426 175.510 0.030 0.000 1.204 52 N CA 0.219 53.270 53.050 0.001 0.000 0.947 52 N CB 1.172 39.663 38.487 0.006 0.000 1.258 52 N HN 0.011 nan 8.380 nan 0.000 0.508 53 S N -0.444 115.289 115.700 0.054 0.000 2.538 53 S HA 0.427 4.896 4.470 -0.001 0.000 0.288 53 S C -0.120 174.575 174.600 0.159 0.000 1.108 53 S CA -0.627 57.651 58.200 0.131 0.000 0.971 53 S CB 2.355 65.710 63.200 0.260 0.000 1.041 53 S HN 0.028 nan 8.310 nan 0.000 0.483 54 T N 3.069 117.715 114.554 0.154 0.000 2.795 54 T HA 0.457 4.807 4.350 -0.001 0.000 0.282 54 T C -1.262 173.588 174.700 0.250 0.000 0.980 54 T CA -0.203 61.993 62.100 0.159 0.000 1.012 54 T CB 0.231 69.147 68.868 0.080 0.000 0.936 54 T HN 0.405 nan 8.240 nan 0.000 0.457 55 Y N 1.711 122.009 120.300 -0.002 0.000 2.328 55 Y HA 0.611 5.160 4.550 -0.003 0.000 0.337 55 Y C 0.784 176.684 175.900 -0.000 0.000 1.008 55 Y CA -0.735 57.365 58.100 -0.000 0.000 1.129 55 Y CB 1.385 39.847 38.460 0.003 0.000 1.185 55 Y HN 0.839 nan 8.280 nan 0.000 0.476 56 G N 2.431 111.264 108.800 0.055 0.000 2.932 56 G HA2 0.304 4.263 3.960 -0.001 0.000 0.283 56 G HA3 0.304 4.263 3.960 -0.001 0.000 0.283 56 G C 0.522 175.422 174.900 0.001 0.000 1.336 56 G CA -0.800 44.318 45.100 0.030 0.000 1.056 56 G HN 0.609 nan 8.290 nan 0.000 0.522 57 R N -0.763 119.737 120.500 -0.000 0.000 2.159 57 R HA -0.117 4.222 4.340 -0.001 0.000 0.237 57 R C 2.810 179.089 176.300 -0.035 0.000 1.131 57 R CA 1.396 57.491 56.100 -0.008 0.000 0.982 57 R CB -0.396 29.901 30.300 -0.005 0.000 0.868 57 R HN 0.539 nan 8.270 nan 0.000 0.453 58 A N 0.698 123.488 122.820 -0.049 0.000 1.971 58 A HA -0.282 4.038 4.320 -0.001 0.000 0.222 58 A C 1.925 179.447 177.584 -0.105 0.000 1.182 58 A CA 1.720 53.715 52.037 -0.070 0.000 0.649 58 A CB -0.371 18.585 19.000 -0.074 0.000 0.818 58 A HN 0.298 nan 8.150 nan 0.000 0.458 59 Q N -1.057 118.649 119.800 -0.157 0.000 2.378 59 Q HA 0.285 4.625 4.340 -0.001 0.000 0.205 59 Q C 1.959 177.896 176.000 -0.105 0.000 0.954 59 Q CA 1.056 56.719 55.803 -0.233 0.000 0.901 59 Q CB -0.426 27.967 28.738 -0.575 0.000 0.981 59 Q HN 0.662 nan 8.270 nan 0.000 0.483 60 A N 0.156 122.946 122.820 -0.050 0.000 2.238 60 A HA -0.043 4.276 4.320 -0.001 0.000 0.208 60 A C 1.330 178.893 177.584 -0.034 0.000 1.177 60 A CA 0.556 52.579 52.037 -0.023 0.000 0.804 60 A CB 0.013 19.010 19.000 -0.005 0.000 0.823 60 A HN 0.279 nan 8.150 nan 0.000 0.482 61 E N -0.526 119.647 120.200 -0.044 0.000 2.460 61 E HA 0.058 4.407 4.350 -0.001 0.000 0.200 61 E C 0.358 176.935 176.600 -0.038 0.000 1.011 61 E CA 0.263 56.640 56.400 -0.038 0.000 0.912 61 E CB 0.262 29.941 29.700 -0.036 0.000 0.953 61 E HN 0.689 nan 8.360 nan 0.000 0.494 62 K N -0.060 120.313 120.400 -0.044 0.000 2.477 62 K HA 0.433 4.752 4.320 -0.001 0.000 0.255 62 K C -1.076 175.508 176.600 -0.027 0.000 0.952 62 K CA -0.683 55.584 56.287 -0.034 0.000 0.826 62 K CB 2.195 34.676 32.500 -0.031 0.000 1.331 62 K HN -0.283 nan 8.250 nan 0.000 0.437 63 S N 3.463 119.155 115.700 -0.012 0.000 2.452 63 S HA 0.310 4.779 4.470 -0.001 0.000 0.284 63 S C -2.378 172.253 174.600 0.052 0.000 1.171 63 S CA -1.158 57.051 58.200 0.015 0.000 1.064 63 S CB 0.751 63.954 63.200 0.005 0.000 0.967 63 S HN 0.508 nan 8.310 nan 0.000 0.484 64 P HA 0.109 nan 4.420 nan 0.000 0.264 64 P C 0.207 177.551 177.300 0.074 0.000 1.229 64 P CA 0.038 63.181 63.100 0.072 0.000 0.780 64 P CB 0.426 32.185 31.700 0.098 0.000 0.808 65 E N 1.926 122.153 120.200 0.044 0.000 2.268 65 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 65 E C 1.731 178.350 176.600 0.031 0.000 0.995 65 E CA 0.691 57.114 56.400 0.039 0.000 0.836 65 E CB 0.095 29.810 29.700 0.024 0.000 0.763 65 E HN 0.591 nan 8.360 nan 0.000 0.491 66 Q N 0.549 120.366 119.800 0.028 0.000 2.084 66 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 66 Q C 2.214 178.218 176.000 0.006 0.000 0.978 66 Q CA 0.963 56.777 55.803 0.019 0.000 0.844 66 Q CB 0.116 28.866 28.738 0.021 0.000 0.898 66 Q HN 0.326 nan 8.270 nan 0.000 0.426 67 L N 0.204 121.428 121.223 0.001 0.000 2.056 67 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 67 L C 2.454 179.266 176.870 -0.096 0.000 1.078 67 L CA 0.760 55.554 54.840 -0.076 0.000 0.749 67 L CB -0.613 41.363 42.059 -0.138 0.000 0.901 67 L HN 0.284 nan 8.230 nan 0.000 0.433 68 L N 0.150 121.369 121.223 -0.007 0.000 2.079 68 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 68 L C 2.682 179.564 176.870 0.019 0.000 1.081 68 L CA 1.462 56.320 54.840 0.030 0.000 0.752 68 L CB -1.047 41.058 42.059 0.076 0.000 0.896 68 L HN 0.304 nan 8.230 nan 0.000 0.433 69 G N -0.713 108.096 108.800 0.015 0.000 2.404 69 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.215 69 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.215 69 G C 1.597 176.510 174.900 0.021 0.000 1.174 69 G CA 0.788 45.899 45.100 0.019 0.000 0.780 69 G HN 0.163 nan 8.290 nan 0.000 0.537 70 V N 1.011 120.929 119.914 0.007 0.000 2.287 70 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 70 V C 2.957 179.072 176.094 0.035 0.000 1.053 70 V CA 1.682 63.988 62.300 0.010 0.000 1.027 70 V CB -0.513 31.300 31.823 -0.017 0.000 0.646 70 V HN 0.333 nan 8.190 nan 0.000 0.447 71 L N -0.556 120.671 121.223 0.007 0.000 1.994 71 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 71 L C 2.660 179.594 176.870 0.107 0.000 1.071 71 L CA 2.027 56.903 54.840 0.059 0.000 0.745 71 L CB -0.642 41.417 42.059 -0.001 0.000 0.892 71 L HN 0.343 nan 8.230 nan 0.000 0.431 72 Q N 0.220 120.060 119.800 0.068 0.000 2.181 72 Q HA -0.244 4.095 4.340 -0.001 0.000 0.205 72 Q C 2.235 178.270 176.000 0.059 0.000 0.980 72 Q CA 1.604 57.442 55.803 0.058 0.000 0.862 72 Q CB -0.120 28.642 28.738 0.040 0.000 0.905 72 Q HN 0.235 nan 8.270 nan 0.000 0.429 73 R N -1.396 119.147 120.500 0.071 0.000 2.092 73 R HA -0.169 4.170 4.340 -0.001 0.000 0.231 73 R C 1.995 178.356 176.300 0.102 0.000 1.119 73 R CA 1.338 57.481 56.100 0.071 0.000 0.970 73 R CB -0.367 29.972 30.300 0.065 0.000 0.864 73 R HN 0.423 nan 8.270 nan 0.000 0.440 74 Y N 1.315 121.614 120.300 -0.002 0.000 2.200 74 Y HA -0.221 4.329 4.550 -0.001 0.000 0.290 74 Y C 2.332 178.230 175.900 -0.004 0.000 1.137 74 Y CA 2.002 60.097 58.100 -0.007 0.000 1.163 74 Y CB -0.330 38.124 38.460 -0.010 0.000 0.988 74 Y HN 0.148 nan 8.280 nan 0.000 0.518 75 Q N -0.101 119.674 119.800 -0.042 0.000 2.135 75 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 75 Q C 1.404 177.344 176.000 -0.100 0.000 0.981 75 Q CA 1.976 57.705 55.803 -0.124 0.000 0.856 75 Q CB -0.109 28.620 28.738 -0.015 0.000 0.902 75 Q HN 0.485 nan 8.270 nan 0.000 0.425 76 D N 0.425 120.803 120.400 -0.036 0.000 2.144 76 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 76 D C 1.887 178.195 176.300 0.013 0.000 0.978 76 D CA 0.630 54.641 54.000 0.018 0.000 0.833 76 D CB -0.157 40.660 40.800 0.028 0.000 0.961 76 D HN 0.246 nan 8.370 nan 0.000 0.470 77 L N 0.591 121.776 121.223 -0.062 0.000 1.994 77 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 77 L C 2.259 179.036 176.870 -0.155 0.000 1.071 77 L CA 1.606 56.389 54.840 -0.094 0.000 0.745 77 L CB -0.425 41.571 42.059 -0.105 0.000 0.892 77 L HN 0.032 nan 8.230 nan 0.000 0.431 78 C N -0.422 118.695 119.300 -0.306 0.000 2.401 78 C HA -0.250 4.209 4.460 -0.001 0.000 0.276 78 C C 2.725 177.660 174.990 -0.093 0.000 1.233 78 C CA 1.152 60.003 59.018 -0.279 0.000 1.753 78 C CB -1.693 25.779 27.740 -0.447 0.000 2.029 78 C HN 0.690 nan 8.230 nan 0.000 0.478 79 H N 1.293 120.277 119.070 -0.143 0.000 2.319 79 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 79 H C 1.841 177.186 175.328 0.029 0.000 1.092 79 H CA 1.989 57.997 56.048 -0.068 0.000 1.302 79 H CB -0.182 29.543 29.762 -0.061 0.000 1.373 79 H HN 0.465 nan 8.280 nan 0.000 0.497 80 N N 0.423 119.054 118.700 -0.115 0.000 2.135 80 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 80 N C 2.281 177.801 175.510 0.017 0.000 1.027 80 N CA 1.064 54.050 53.050 -0.106 0.000 0.849 80 N CB -0.577 37.908 38.487 -0.003 0.000 1.002 80 N HN 0.165 nan 8.380 nan 0.000 0.425 81 V N 1.121 121.048 119.914 0.023 0.000 2.332 81 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 81 V C 2.077 178.259 176.094 0.147 0.000 1.055 81 V CA 1.525 63.855 62.300 0.050 0.000 1.038 81 V CB -0.712 30.989 31.823 -0.203 0.000 0.651 81 V HN 0.291 nan 8.190 nan 0.000 0.450 82 Y N 0.136 120.411 120.300 -0.042 0.000 2.128 82 Y HA -0.323 4.227 4.550 -0.001 0.000 0.284 82 Y C 2.615 178.518 175.900 0.005 0.000 1.154 82 Y CA 2.267 60.358 58.100 -0.016 0.000 1.149 82 Y CB -0.450 37.983 38.460 -0.046 0.000 0.976 82 Y HN 0.264 nan 8.280 nan 0.000 0.505 83 C N 0.419 119.837 119.300 0.197 0.000 2.435 83 C HA -0.181 4.278 4.460 -0.001 0.000 0.279 83 C C 2.534 177.548 174.990 0.041 0.000 1.321 83 C CA 1.328 60.403 59.018 0.094 0.000 1.752 83 C CB -1.146 26.575 27.740 -0.033 0.000 1.959 83 C HN 0.643 nan 8.230 nan 0.000 0.500 84 Q N 0.847 120.698 119.800 0.085 0.000 2.083 84 Q HA -0.045 4.295 4.340 -0.001 0.000 0.198 84 Q C 2.568 178.580 176.000 0.019 0.000 0.969 84 Q CA 1.498 57.333 55.803 0.054 0.000 0.838 84 Q CB -0.355 28.482 28.738 0.165 0.000 0.900 84 Q HN 0.703 nan 8.270 nan 0.000 0.436 85 A N 1.654 124.595 122.820 0.202 0.000 1.892 85 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 85 A C 1.962 179.513 177.584 -0.055 0.000 1.188 85 A CA 1.571 53.688 52.037 0.134 0.000 0.631 85 A CB -0.458 18.593 19.000 0.085 0.000 0.822 85 A HN 0.225 nan 8.150 nan 0.000 0.447 86 E N -0.557 119.560 120.200 -0.139 0.000 2.204 86 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 86 E C 2.099 178.657 176.600 -0.070 0.000 0.990 86 E CA 1.477 57.793 56.400 -0.140 0.000 0.821 86 E CB -0.572 29.033 29.700 -0.158 0.000 0.750 86 E HN 0.665 nan 8.360 nan 0.000 0.477 87 T N 1.653 116.189 114.554 -0.030 0.000 2.674 87 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 87 T C 2.129 176.827 174.700 -0.004 0.000 1.039 87 T CA 0.987 63.106 62.100 0.032 0.000 1.150 87 T CB -0.211 68.671 68.868 0.023 0.000 0.864 87 T HN 0.137 nan 8.240 nan 0.000 0.427 88 I N 0.804 121.328 120.570 -0.078 0.000 2.163 88 I HA -0.212 3.957 4.170 -0.001 0.000 0.243 88 I C 2.869 178.989 176.117 0.005 0.000 1.085 88 I CA 1.393 62.659 61.300 -0.056 0.000 1.347 88 I CB -0.460 37.469 38.000 -0.118 0.000 1.044 88 I HN 0.144 nan 8.210 nan 0.000 0.408 89 R N 0.648 121.135 120.500 -0.021 0.000 2.105 89 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 89 R C 2.227 178.498 176.300 -0.049 0.000 1.135 89 R CA 2.101 58.187 56.100 -0.023 0.000 0.967 89 R CB -0.320 29.951 30.300 -0.049 0.000 0.861 89 R HN 0.301 nan 8.270 nan 0.000 0.442 90 T N 0.410 114.904 114.554 -0.100 0.000 2.708 90 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 90 T C 1.831 176.467 174.700 -0.106 0.000 1.037 90 T CA 1.424 63.406 62.100 -0.197 0.000 1.146 90 T CB -0.133 68.442 68.868 -0.488 0.000 0.865 90 T HN 0.043 nan 8.240 nan 0.000 0.435 91 V N 1.254 121.166 119.914 -0.003 0.000 2.343 91 V HA -0.149 3.971 4.120 -0.001 0.000 0.247 91 V C 2.320 178.451 176.094 0.061 0.000 1.051 91 V CA 1.502 63.850 62.300 0.081 0.000 1.036 91 V CB -0.567 31.338 31.823 0.137 0.000 0.654 91 V HN 0.473 nan 8.190 nan 0.000 0.451 92 I N 0.284 120.885 120.570 0.051 0.000 2.133 92 I HA -0.200 3.970 4.170 -0.001 0.000 0.238 92 I C 2.709 178.823 176.117 -0.006 0.000 1.074 92 I CA 1.526 62.842 61.300 0.028 0.000 1.342 92 I CB -0.741 37.278 38.000 0.031 0.000 1.053 92 I HN 0.258 nan 8.210 nan 0.000 0.404 93 A N 1.425 124.235 122.820 -0.016 0.000 1.948 93 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 93 A C 2.234 179.806 177.584 -0.021 0.000 1.177 93 A CA 2.003 54.028 52.037 -0.020 0.000 0.636 93 A CB -1.095 17.890 19.000 -0.025 0.000 0.815 93 A HN 0.661 nan 8.150 nan 0.000 0.449 94 I N -4.593 115.962 120.570 -0.026 0.000 3.564 94 I HA 0.110 4.279 4.170 -0.001 0.000 0.294 94 I C 1.200 177.317 176.117 -0.001 0.000 1.289 94 I CA 0.637 61.928 61.300 -0.016 0.000 1.325 94 I CB -0.107 37.880 38.000 -0.022 0.000 1.039 94 I HN 0.131 nan 8.210 nan 0.000 0.474 95 R N 0.823 121.320 120.500 -0.004 0.000 2.596 95 R HA 0.458 4.797 4.340 -0.001 0.000 0.369 95 R C -0.011 176.273 176.300 -0.027 0.000 1.042 95 R CA -0.369 55.727 56.100 -0.006 0.000 1.120 95 R CB 0.718 31.020 30.300 0.004 0.000 1.353 95 R HN 0.289 nan 8.270 nan 0.000 0.564 96 I N 4.514 125.063 120.570 -0.034 0.000 2.505 96 I HA 0.054 4.223 4.170 -0.001 0.000 0.287 96 I C -1.544 174.563 176.117 -0.016 0.000 1.104 96 I CA -1.388 59.882 61.300 -0.050 0.000 1.387 96 I CB 0.442 38.417 38.000 -0.042 0.000 1.404 96 I HN -0.100 nan 8.210 nan 0.000 0.528 97 P HA 0.103 nan 4.420 nan 0.000 0.282 97 P C -0.449 176.860 177.300 0.015 0.000 1.287 97 P CA -0.689 62.406 63.100 -0.008 0.000 0.792 97 P CB 0.480 32.165 31.700 -0.024 0.000 1.163 98 E N 0.063 120.274 120.200 0.018 0.000 2.708 98 E HA -0.199 4.151 4.350 -0.001 0.000 0.260 98 E C -0.223 176.415 176.600 0.063 0.000 0.937 98 E CA 0.286 56.712 56.400 0.042 0.000 0.953 98 E CB -0.124 29.590 29.700 0.023 0.000 0.915 98 E HN 0.404 nan 8.360 nan 0.000 0.487 99 H N 4.227 123.302 119.070 0.010 0.000 2.886 99 H HA 0.158 4.713 4.556 -0.001 0.000 0.329 99 H C -0.651 174.683 175.328 0.010 0.000 1.044 99 H CA 0.696 56.754 56.048 0.017 0.000 1.456 99 H CB 0.450 30.224 29.762 0.019 0.000 1.464 99 H HN 0.383 nan 8.280 nan 0.000 0.573 100 K N 3.105 123.321 120.400 -0.306 0.000 2.533 100 K HA 0.153 4.472 4.320 -0.001 0.000 0.272 100 K C -0.454 176.005 176.600 -0.235 0.000 0.985 100 K CA -0.969 55.228 56.287 -0.150 0.000 0.876 100 K CB 1.688 34.137 32.500 -0.084 0.000 1.452 100 K HN 0.557 nan 8.250 nan 0.000 0.439 101 E N 2.063 122.208 120.200 -0.091 0.000 2.370 101 E HA 0.044 4.393 4.350 -0.001 0.000 0.194 101 E C -0.592 175.978 176.600 -0.050 0.000 1.057 101 E CA 0.158 56.518 56.400 -0.067 0.000 1.011 101 E CB 0.049 29.745 29.700 -0.006 0.000 1.132 101 E HN 0.620 nan 8.360 nan 0.000 0.450 102 E N -0.971 119.191 120.200 -0.062 0.000 2.416 102 E HA 0.253 4.602 4.350 -0.001 0.000 0.280 102 E C -0.902 175.671 176.600 -0.045 0.000 1.055 102 E CA -0.726 55.651 56.400 -0.038 0.000 0.825 102 E CB 0.749 30.436 29.700 -0.020 0.000 1.312 102 E HN -0.195 nan 8.360 nan 0.000 0.452 103 D N 0.409 120.791 120.400 -0.031 0.000 2.723 103 D HA -0.142 4.497 4.640 -0.001 0.000 0.236 103 D C -0.653 175.621 176.300 -0.043 0.000 1.138 103 D CA 0.795 54.776 54.000 -0.032 0.000 0.676 103 D CB -1.274 39.507 40.800 -0.031 0.000 1.069 103 D HN 0.530 nan 8.370 nan 0.000 0.430 104 N N 0.081 118.756 118.700 -0.042 0.000 2.273 104 N HA 0.164 4.903 4.740 -0.001 0.000 0.231 104 N C 1.801 177.292 175.510 -0.031 0.000 1.134 104 N CA -0.265 52.759 53.050 -0.043 0.000 0.856 104 N CB 0.182 38.641 38.487 -0.047 0.000 1.068 104 N HN 0.406 nan 8.380 nan 0.000 0.510 105 L N -0.329 120.874 121.223 -0.033 0.000 2.056 105 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 105 L C 2.331 179.176 176.870 -0.042 0.000 1.078 105 L CA 1.474 56.295 54.840 -0.032 0.000 0.749 105 L CB -0.454 41.586 42.059 -0.033 0.000 0.901 105 L HN 0.220 nan 8.230 nan 0.000 0.433 106 G N -0.697 108.069 108.800 -0.056 0.000 2.394 106 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.215 106 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.215 106 G C 1.586 176.437 174.900 -0.082 0.000 1.165 106 G CA 0.610 45.667 45.100 -0.073 0.000 0.784 106 G HN 0.161 nan 8.290 nan 0.000 0.535 107 V N 1.807 121.672 119.914 -0.082 0.000 2.392 107 V HA -0.199 3.920 4.120 -0.001 0.000 0.249 107 V C 3.320 179.363 176.094 -0.085 0.000 1.059 107 V CA 1.984 64.212 62.300 -0.120 0.000 1.051 107 V CB -0.912 30.864 31.823 -0.079 0.000 0.658 107 V HN 0.471 nan 8.190 nan 0.000 0.455 108 A N -0.081 122.733 122.820 -0.011 0.000 1.883 108 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 108 A C 2.415 180.008 177.584 0.014 0.000 1.186 108 A CA 2.221 54.279 52.037 0.035 0.000 0.624 108 A CB -0.751 18.262 19.000 0.023 0.000 0.822 108 A HN 0.345 nan 8.150 nan 0.000 0.444 109 V N -0.040 119.859 119.914 -0.025 0.000 2.287 109 V HA -0.367 3.752 4.120 -0.001 0.000 0.248 109 V C 2.672 178.744 176.094 -0.037 0.000 1.053 109 V CA 2.383 64.664 62.300 -0.031 0.000 1.027 109 V CB -1.047 30.741 31.823 -0.058 0.000 0.646 109 V HN 0.649 nan 8.190 nan 0.000 0.447 110 Q N -0.929 118.817 119.800 -0.090 0.000 2.014 110 Q HA -0.249 4.090 4.340 -0.001 0.000 0.207 110 Q C 2.350 178.287 176.000 -0.106 0.000 0.993 110 Q CA 2.077 57.802 55.803 -0.131 0.000 0.850 110 Q CB -0.332 28.269 28.738 -0.228 0.000 0.916 110 Q HN 0.710 nan 8.270 nan 0.000 0.417 111 H N -0.289 118.789 119.070 0.012 0.000 2.353 111 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 111 H C 2.076 177.417 175.328 0.022 0.000 1.090 111 H CA 1.364 57.422 56.048 0.018 0.000 1.327 111 H CB -0.382 29.390 29.762 0.015 0.000 1.383 111 H HN 0.350 nan 8.280 nan 0.000 0.508 112 A N 0.662 123.552 122.820 0.116 0.000 1.908 112 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 112 A C 2.839 180.467 177.584 0.074 0.000 1.181 112 A CA 1.919 54.004 52.037 0.080 0.000 0.627 112 A CB -0.832 18.200 19.000 0.053 0.000 0.818 112 A HN 0.237 nan 8.150 nan 0.000 0.445 113 V N -0.156 119.798 119.914 0.067 0.000 2.488 113 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 113 V C 2.452 178.600 176.094 0.091 0.000 1.046 113 V CA 1.461 63.810 62.300 0.083 0.000 1.053 113 V CB -0.624 31.252 31.823 0.087 0.000 0.679 113 V HN 0.549 nan 8.190 nan 0.000 0.458 114 L N -0.177 121.096 121.223 0.083 0.000 2.191 114 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 114 L C 2.546 179.464 176.870 0.081 0.000 1.103 114 L CA 1.587 56.477 54.840 0.084 0.000 0.769 114 L CB -0.521 41.598 42.059 0.100 0.000 0.908 114 L HN 0.304 nan 8.230 nan 0.000 0.438 115 K N 0.868 121.319 120.400 0.085 0.000 2.057 115 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 115 K C 2.071 178.708 176.600 0.061 0.000 1.050 115 K CA 1.449 57.777 56.287 0.070 0.000 0.935 115 K CB -0.044 32.496 32.500 0.067 0.000 0.715 115 K HN 0.415 nan 8.250 nan 0.000 0.439 116 I N -2.093 118.517 120.570 0.067 0.000 2.761 116 I HA -0.084 4.086 4.170 -0.001 0.000 0.261 116 I C 1.813 177.968 176.117 0.063 0.000 1.198 116 I CA 0.814 62.151 61.300 0.063 0.000 1.482 116 I CB -0.167 37.874 38.000 0.068 0.000 1.100 116 I HN 0.001 nan 8.210 nan 0.000 0.445 117 I N 1.796 122.411 120.570 0.074 0.000 2.315 117 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 117 I C 2.045 178.179 176.117 0.030 0.000 1.117 117 I CA 1.317 62.657 61.300 0.067 0.000 1.404 117 I CB -0.488 37.556 38.000 0.074 0.000 1.071 117 I HN 0.227 nan 8.210 nan 0.000 0.419 118 D N 0.633 121.053 120.400 0.033 0.000 2.104 118 D HA -0.252 4.387 4.640 -0.001 0.000 0.194 118 D C 1.985 178.304 176.300 0.033 0.000 0.994 118 D CA 1.315 55.332 54.000 0.029 0.000 0.830 118 D CB -0.223 40.600 40.800 0.038 0.000 0.959 118 D HN 0.403 nan 8.370 nan 0.000 0.452 119 E N -0.037 120.185 120.200 0.037 0.000 2.058 119 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 119 E C 2.165 178.778 176.600 0.023 0.000 0.997 119 E CA 0.572 56.995 56.400 0.038 0.000 0.801 119 E CB -0.150 29.575 29.700 0.042 0.000 0.746 119 E HN 0.098 nan 8.360 nan 0.000 0.450 120 L N 1.439 122.662 121.223 0.001 0.000 1.989 120 L HA -0.231 4.109 4.340 -0.001 0.000 0.211 120 L C 2.041 178.903 176.870 -0.013 0.000 1.071 120 L CA 2.061 56.878 54.840 -0.039 0.000 0.749 120 L CB -0.352 41.674 42.059 -0.056 0.000 0.890 120 L HN 0.171 nan 8.230 nan 0.000 0.431 121 E N -0.596 119.607 120.200 0.005 0.000 2.028 121 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 121 E C 2.173 178.846 176.600 0.122 0.000 0.988 121 E CA 1.740 58.172 56.400 0.054 0.000 0.799 121 E CB -0.149 29.514 29.700 -0.062 0.000 0.755 121 E HN 0.548 nan 8.360 nan 0.000 0.447 122 I N 0.824 121.447 120.570 0.089 0.000 2.315 122 I HA -0.185 3.984 4.170 -0.001 0.000 0.233 122 I C 2.360 178.522 176.117 0.076 0.000 1.067 122 I CA 0.636 61.994 61.300 0.096 0.000 1.376 122 I CB -0.109 37.940 38.000 0.082 0.000 1.143 122 I HN -0.116 nan 8.210 nan 0.000 0.421 123 K N 0.519 120.959 120.400 0.066 0.000 2.063 123 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 123 K C 2.065 178.714 176.600 0.083 0.000 1.048 123 K CA 1.868 58.199 56.287 0.072 0.000 0.928 123 K CB -0.665 31.881 32.500 0.076 0.000 0.713 123 K HN 0.399 nan 8.250 nan 0.000 0.442 124 T N 1.617 116.206 114.554 0.060 0.000 2.837 124 T HA 0.077 4.427 4.350 -0.001 0.000 0.248 124 T C 1.869 176.593 174.700 0.039 0.000 1.033 124 T CA 0.486 62.614 62.100 0.048 0.000 1.150 124 T CB -0.127 68.697 68.868 -0.073 0.000 0.865 124 T HN 0.060 nan 8.240 nan 0.000 0.425 125 L N 1.455 122.686 121.223 0.013 0.000 2.650 125 L HA 0.233 4.572 4.340 -0.001 0.000 0.235 125 L C 1.634 178.490 176.870 -0.024 0.000 1.149 125 L CA -0.057 54.775 54.840 -0.014 0.000 0.887 125 L CB -1.125 40.937 42.059 0.004 0.000 1.021 125 L HN 0.470 nan 8.230 nan 0.000 0.441 126 G N 1.133 109.945 108.800 0.021 0.000 2.424 126 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.294 126 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.294 126 G C 0.940 175.822 174.900 -0.029 0.000 0.939 126 G CA 0.772 45.885 45.100 0.022 0.000 1.143 126 G HN 0.598 nan 8.290 nan 0.000 0.507 127 S N -1.153 114.545 115.700 -0.002 0.000 2.575 127 S HA 0.471 4.941 4.470 -0.001 0.000 0.215 127 S C 1.291 175.957 174.600 0.110 0.000 0.966 127 S CA 0.490 58.651 58.200 -0.066 0.000 0.911 127 S CB 0.836 64.010 63.200 -0.042 0.000 0.780 127 S HN 1.310 nan 8.310 nan 0.000 0.514 128 G N 0.657 109.552 108.800 0.159 0.000 2.477 128 G HA2 0.450 4.409 3.960 -0.001 0.000 0.304 128 G HA3 0.450 4.409 3.960 -0.001 0.000 0.304 128 G C 0.219 175.244 174.900 0.209 0.000 1.175 128 G CA -0.670 44.534 45.100 0.173 0.000 0.907 128 G HN 0.300 nan 8.290 nan 0.000 0.509 129 E N -0.139 120.139 120.200 0.129 0.000 2.058 129 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 129 E C 0.518 177.162 176.600 0.074 0.000 0.997 129 E CA 1.113 57.554 56.400 0.068 0.000 0.801 129 E CB 0.073 29.789 29.700 0.026 0.000 0.746 129 E HN 0.306 nan 8.360 nan 0.000 0.450 130 K N 0.281 120.725 120.400 0.073 0.000 2.375 130 K HA 0.384 4.703 4.320 -0.001 0.000 0.249 130 K C -0.812 175.829 176.600 0.068 0.000 0.942 130 K CA -0.528 55.797 56.287 0.063 0.000 0.806 130 K CB 2.374 34.900 32.500 0.044 0.000 1.227 130 K HN -0.112 nan 8.250 nan 0.000 0.430 131 S N 0.270 116.007 115.700 0.062 0.000 2.600 131 S HA 0.239 4.708 4.470 -0.001 0.000 0.265 131 S C 0.520 175.148 174.600 0.046 0.000 1.325 131 S CA -0.689 57.545 58.200 0.056 0.000 1.002 131 S CB 0.993 64.223 63.200 0.051 0.000 0.921 131 S HN 0.727 nan 8.310 nan 0.000 0.554 132 G N 0.672 109.498 108.800 0.042 0.000 2.684 132 G HA2 0.248 4.207 3.960 -0.001 0.000 0.255 132 G HA3 0.248 4.207 3.960 -0.001 0.000 0.255 132 G C 0.946 175.862 174.900 0.028 0.000 1.219 132 G CA -0.109 45.012 45.100 0.034 0.000 0.901 132 G HN 0.767 nan 8.290 nan 0.000 0.548 133 S N -1.011 114.703 115.700 0.023 0.000 2.561 133 S HA 0.030 4.500 4.470 -0.001 0.000 0.225 133 S C 2.103 176.713 174.600 0.017 0.000 0.977 133 S CA 0.756 58.967 58.200 0.019 0.000 0.926 133 S CB 0.174 63.384 63.200 0.016 0.000 0.769 133 S HN 0.842 nan 8.310 nan 0.000 0.533 134 G N 0.970 109.781 108.800 0.019 0.000 2.534 134 G HA2 0.441 4.400 3.960 -0.001 0.000 0.217 134 G HA3 0.441 4.400 3.960 -0.001 0.000 0.217 134 G C 0.890 175.800 174.900 0.017 0.000 1.128 134 G CA 0.162 45.272 45.100 0.017 0.000 0.784 134 G HN 1.179 nan 8.290 nan 0.000 0.542 135 G N -1.161 107.652 108.800 0.021 0.000 2.500 135 G HA2 0.392 4.351 3.960 -0.001 0.000 0.209 135 G HA3 0.392 4.351 3.960 -0.001 0.000 0.209 135 G C -0.192 174.725 174.900 0.028 0.000 1.283 135 G CA -0.202 44.911 45.100 0.021 0.000 0.960 135 G HN 1.343 nan 8.290 nan 0.000 0.528 136 A N 1.021 123.857 122.820 0.026 0.000 2.511 136 A HA 0.769 5.088 4.320 -0.001 0.000 0.340 136 A C -0.318 177.275 177.584 0.016 0.000 1.396 136 A CA -0.174 51.882 52.037 0.032 0.000 0.887 136 A CB 0.804 19.828 19.000 0.040 0.000 1.145 136 A HN 0.691 nan 8.150 nan 0.000 0.497 137 P HA -0.078 nan 4.420 nan 0.000 0.218 137 P C 0.856 178.142 177.300 -0.024 0.000 1.149 137 P CA 1.031 64.123 63.100 -0.014 0.000 0.817 137 P CB -0.113 31.581 31.700 -0.011 0.000 0.785 138 T N 1.349 115.921 114.554 0.030 0.000 2.902 138 T HA 0.115 4.464 4.350 -0.001 0.000 0.301 138 T C -1.436 173.273 174.700 0.015 0.000 1.012 138 T CA -1.152 60.984 62.100 0.061 0.000 1.151 138 T CB 0.436 69.372 68.868 0.113 0.000 0.946 138 T HN -0.060 nan 8.240 nan 0.000 0.542 139 P HA 0.158 nan 4.420 nan 0.000 0.218 139 P C 0.211 177.473 177.300 -0.064 0.000 1.148 139 P CA 0.878 63.941 63.100 -0.061 0.000 0.822 139 P CB 0.219 31.866 31.700 -0.088 0.000 0.784 140 I N -2.697 117.869 120.570 -0.006 0.000 2.787 140 I HA 0.456 4.626 4.170 -0.001 0.000 0.294 140 I C 0.023 176.220 176.117 0.133 0.000 1.365 140 I CA -1.111 60.212 61.300 0.039 0.000 1.029 140 I CB 2.087 40.086 38.000 -0.002 0.000 1.313 140 I HN -0.105 nan 8.210 nan 0.000 0.431 141 G N 4.544 113.423 108.800 0.132 0.000 2.510 141 G HA2 0.271 4.231 3.960 -0.001 0.000 0.280 141 G HA3 0.271 4.231 3.960 -0.001 0.000 0.280 141 G C 0.550 175.450 174.900 -0.000 0.000 1.386 141 G CA -0.486 44.652 45.100 0.063 0.000 1.047 141 G HN 0.622 nan 8.290 nan 0.000 0.527 142 M N -0.988 118.447 119.600 -0.276 0.000 2.254 142 M HA 0.036 4.516 4.480 -0.001 0.000 0.265 142 M C 0.811 176.884 176.300 -0.380 0.000 1.066 142 M CA 1.235 56.253 55.300 -0.469 0.000 1.123 142 M CB -0.143 31.951 32.600 -0.843 0.000 1.388 142 M HN 0.547 nan 8.290 nan 0.000 0.425 143 Y N -0.793 119.548 120.300 0.068 0.000 2.882 143 Y HA 0.342 4.891 4.550 -0.001 0.000 0.361 143 Y C 1.679 177.657 175.900 0.130 0.000 1.058 143 Y CA -0.621 57.522 58.100 0.073 0.000 1.575 143 Y CB -0.766 37.724 38.460 0.051 0.000 1.383 143 Y HN 0.143 nan 8.280 nan 0.000 0.515 144 A N 0.349 123.310 122.820 0.235 0.000 1.873 144 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 144 A C 2.068 179.815 177.584 0.271 0.000 1.186 144 A CA 1.236 53.457 52.037 0.307 0.000 0.616 144 A CB -0.543 18.646 19.000 0.314 0.000 0.823 144 A HN 0.508 nan 8.150 nan 0.000 0.442 145 L N 0.204 121.548 121.223 0.201 0.000 1.997 145 L HA -0.219 4.121 4.340 -0.001 0.000 0.216 145 L C 2.515 179.475 176.870 0.149 0.000 1.074 145 L CA 2.658 57.597 54.840 0.164 0.000 0.763 145 L CB -0.889 41.247 42.059 0.129 0.000 0.890 145 L HN 0.554 nan 8.230 nan 0.000 0.434 146 R N -0.558 120.027 120.500 0.141 0.000 2.096 146 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 146 R C 2.126 178.475 176.300 0.081 0.000 1.127 146 R CA 1.651 57.806 56.100 0.092 0.000 0.968 146 R CB -0.207 30.148 30.300 0.091 0.000 0.861 146 R HN 0.523 nan 8.270 nan 0.000 0.440 147 E N -0.736 119.560 120.200 0.160 0.000 2.077 147 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 147 E C 1.618 178.227 176.600 0.015 0.000 0.989 147 E CA 1.501 58.018 56.400 0.195 0.000 0.800 147 E CB -0.276 29.666 29.700 0.404 0.000 0.746 147 E HN 0.397 nan 8.360 nan 0.000 0.452 148 Y N 1.490 121.533 120.300 -0.427 0.000 2.089 148 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 148 Y C 1.929 177.570 175.900 -0.432 0.000 1.139 148 Y CA 1.479 58.987 58.100 -0.987 0.000 1.123 148 Y CB -0.457 37.451 38.460 -0.919 0.000 0.980 148 Y HN -0.082 nan 8.280 nan 0.000 0.493 149 L N -0.657 120.327 121.223 -0.399 0.000 2.042 149 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 149 L C 2.836 179.543 176.870 -0.272 0.000 1.076 149 L CA 1.798 56.406 54.840 -0.387 0.000 0.749 149 L CB -1.050 40.919 42.059 -0.150 0.000 0.893 149 L HN 0.271 nan 8.230 nan 0.000 0.432 150 S N -0.400 115.204 115.700 -0.159 0.000 2.368 150 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 150 S C 2.099 176.639 174.600 -0.099 0.000 1.030 150 S CA 1.291 59.434 58.200 -0.095 0.000 0.999 150 S CB -0.107 63.075 63.200 -0.030 0.000 0.844 150 S HN 0.444 nan 8.310 nan 0.000 0.459 151 A N 1.139 123.889 122.820 -0.116 0.000 1.929 151 A HA 0.045 4.364 4.320 -0.001 0.000 0.216 151 A C 2.206 179.724 177.584 -0.111 0.000 1.176 151 A CA 1.319 53.326 52.037 -0.051 0.000 0.628 151 A CB -0.566 18.474 19.000 0.066 0.000 0.816 151 A HN 0.577 nan 8.150 nan 0.000 0.444 152 R N 0.185 120.527 120.500 -0.265 0.000 2.090 152 R HA -0.103 4.237 4.340 -0.001 0.000 0.228 152 R C 2.497 178.698 176.300 -0.164 0.000 1.110 152 R CA 1.651 57.595 56.100 -0.259 0.000 0.973 152 R CB -0.197 29.802 30.300 -0.502 0.000 0.869 152 R HN 0.660 nan 8.270 nan 0.000 0.440 153 S N -0.894 114.706 115.700 -0.166 0.000 2.423 153 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 153 S C 1.735 176.294 174.600 -0.067 0.000 1.014 153 S CA 1.460 59.595 58.200 -0.108 0.000 0.965 153 S CB -0.195 62.944 63.200 -0.102 0.000 0.785 153 S HN 0.264 nan 8.310 nan 0.000 0.495 154 T N 2.196 116.716 114.554 -0.057 0.000 2.746 154 T HA -0.003 4.346 4.350 -0.001 0.000 0.267 154 T C 1.864 176.551 174.700 -0.022 0.000 1.039 154 T CA 1.406 63.488 62.100 -0.031 0.000 1.142 154 T CB -0.571 68.287 68.868 -0.017 0.000 0.866 154 T HN 0.287 nan 8.240 nan 0.000 0.444 155 V N 1.405 121.305 119.914 -0.023 0.000 2.358 155 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 155 V C 2.494 178.581 176.094 -0.010 0.000 1.047 155 V CA 1.598 63.893 62.300 -0.008 0.000 1.035 155 V CB -0.571 31.254 31.823 0.003 0.000 0.658 155 V HN 0.527 nan 8.190 nan 0.000 0.452 156 E N -0.062 120.122 120.200 -0.027 0.000 2.058 156 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 156 E C 1.962 178.551 176.600 -0.020 0.000 0.997 156 E CA 1.794 58.179 56.400 -0.025 0.000 0.801 156 E CB -0.222 29.451 29.700 -0.044 0.000 0.746 156 E HN 0.589 nan 8.360 nan 0.000 0.450 157 D N 0.417 120.804 120.400 -0.023 0.000 2.092 157 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 157 D C 1.746 178.040 176.300 -0.010 0.000 0.994 157 D CA 1.259 55.249 54.000 -0.017 0.000 0.828 157 D CB -0.007 40.782 40.800 -0.018 0.000 0.963 157 D HN 0.030 nan 8.370 nan 0.000 0.450 158 K N -0.195 120.200 120.400 -0.007 0.000 2.103 158 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 158 K C 2.194 178.794 176.600 0.000 0.000 1.048 158 K CA 0.687 56.973 56.287 -0.002 0.000 0.930 158 K CB -0.130 32.371 32.500 0.001 0.000 0.716 158 K HN 0.202 nan 8.250 nan 0.000 0.444 159 L N 0.445 121.669 121.223 0.002 0.000 2.109 159 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 159 L C 2.176 179.046 176.870 0.001 0.000 1.086 159 L CA 0.873 55.717 54.840 0.005 0.000 0.760 159 L CB -0.173 41.894 42.059 0.013 0.000 0.910 159 L HN 0.159 nan 8.230 nan 0.000 0.437 160 L N -1.194 120.026 121.223 -0.005 0.000 2.130 160 L HA 0.235 4.574 4.340 -0.001 0.000 0.200 160 L C 1.177 178.043 176.870 -0.007 0.000 1.075 160 L CA 0.603 55.439 54.840 -0.007 0.000 0.768 160 L CB -0.682 41.370 42.059 -0.012 0.000 0.933 160 L HN 0.378 nan 8.230 nan 0.000 0.451 173 G N 0.747 109.547 108.800 -0.001 0.000 2.527 173 G HA2 0.490 4.449 3.960 -0.001 0.000 0.248 173 G HA3 0.490 4.449 3.960 -0.001 0.000 0.248 173 G C 0.696 175.597 174.900 0.002 0.000 1.231 173 G CA 0.549 45.649 45.100 0.000 0.000 0.838 173 G HN 1.257 nan 8.290 nan 0.000 0.570 174 S N -0.186 115.516 115.700 0.004 0.000 2.568 174 S HA 0.057 4.526 4.470 -0.001 0.000 0.282 174 S C 0.953 175.558 174.600 0.007 0.000 1.338 174 S CA -0.191 58.012 58.200 0.005 0.000 1.045 174 S CB 0.775 63.978 63.200 0.006 0.000 0.873 174 S HN 0.517 nan 8.310 nan 0.000 0.516 175 Q N 2.225 122.029 119.800 0.006 0.000 2.246 175 Q HA 0.164 4.504 4.340 -0.001 0.000 0.202 175 Q C 0.278 176.283 176.000 0.009 0.000 0.883 175 Q CA 0.048 55.856 55.803 0.007 0.000 0.952 175 Q CB 0.267 29.009 28.738 0.006 0.000 1.078 175 Q HN 0.606 nan 8.270 nan 0.000 0.493 176 S N 2.890 118.596 115.700 0.009 0.000 2.465 176 S HA 0.127 4.596 4.470 -0.001 0.000 0.280 176 S C -1.239 173.369 174.600 0.012 0.000 1.232 176 S CA -1.237 56.968 58.200 0.009 0.000 1.066 176 S CB 0.795 64.000 63.200 0.009 0.000 0.929 176 S HN 0.058 nan 8.310 nan 0.000 0.494 177 P HA -0.076 nan 4.420 nan 0.000 0.216 177 P C 1.270 178.577 177.300 0.012 0.000 1.150 177 P CA 1.104 64.211 63.100 0.012 0.000 0.837 177 P CB -0.036 31.670 31.700 0.009 0.000 0.786 178 S N -0.167 115.538 115.700 0.008 0.000 2.406 178 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 178 S C 1.876 176.480 174.600 0.007 0.000 1.020 178 S CA 0.555 58.758 58.200 0.005 0.000 0.965 178 S CB -1.019 62.183 63.200 0.004 0.000 0.798 178 S HN 0.055 nan 8.310 nan 0.000 0.488 179 L N 1.578 122.809 121.223 0.012 0.000 2.083 179 L HA 0.005 4.344 4.340 -0.001 0.000 0.209 179 L C 1.981 178.865 176.870 0.025 0.000 1.083 179 L CA 1.352 56.202 54.840 0.016 0.000 0.752 179 L CB -0.622 41.446 42.059 0.016 0.000 0.899 179 L HN 0.262 nan 8.230 nan 0.000 0.433 180 L N -1.070 120.171 121.223 0.030 0.000 2.056 180 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 180 L C 2.256 179.149 176.870 0.039 0.000 1.078 180 L CA 1.708 56.580 54.840 0.053 0.000 0.749 180 L CB -0.489 41.605 42.059 0.057 0.000 0.901 180 L HN 0.263 nan 8.230 nan 0.000 0.433 181 L N -0.685 120.539 121.223 0.003 0.000 2.201 181 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 181 L C 2.517 179.348 176.870 -0.065 0.000 1.105 181 L CA 1.385 56.198 54.840 -0.046 0.000 0.775 181 L CB -0.476 41.562 42.059 -0.034 0.000 0.913 181 L HN 0.440 nan 8.230 nan 0.000 0.440 182 E N 0.480 120.667 120.200 -0.020 0.000 2.072 182 E HA -0.262 4.087 4.350 -0.001 0.000 0.191 182 E C 2.225 178.827 176.600 0.003 0.000 0.985 182 E CA 0.891 57.288 56.400 -0.005 0.000 0.801 182 E CB -0.002 29.707 29.700 0.015 0.000 0.750 182 E HN 0.273 nan 8.360 nan 0.000 0.452 183 L N 1.644 122.881 121.223 0.024 0.000 2.043 183 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 183 L C 2.504 179.380 176.870 0.010 0.000 1.075 183 L CA 2.171 57.054 54.840 0.072 0.000 0.752 183 L CB -0.482 41.674 42.059 0.162 0.000 0.891 183 L HN 0.067 nan 8.230 nan 0.000 0.432 184 R N -1.341 119.004 120.500 -0.259 0.000 2.075 184 R HA -0.200 4.140 4.340 -0.001 0.000 0.232 184 R C 2.350 178.488 176.300 -0.271 0.000 1.126 184 R CA 1.480 57.157 56.100 -0.705 0.000 0.963 184 R CB -0.303 29.379 30.300 -1.030 0.000 0.858 184 R HN 0.393 nan 8.270 nan 0.000 0.435 185 Q N 0.648 120.368 119.800 -0.133 0.000 2.167 185 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 185 Q C 1.868 177.916 176.000 0.079 0.000 0.970 185 Q CA 1.593 57.377 55.803 -0.032 0.000 0.855 185 Q CB -0.104 28.625 28.738 -0.016 0.000 0.911 185 Q HN 0.484 nan 8.270 nan 0.000 0.438 186 I N 0.477 121.125 120.570 0.130 0.000 2.208 186 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 186 I C 1.461 177.821 176.117 0.405 0.000 1.097 186 I CA 1.421 62.901 61.300 0.301 0.000 1.363 186 I CB -0.278 37.860 38.000 0.229 0.000 1.051 186 I HN 0.197 nan 8.210 nan 0.000 0.413 187 D N 0.906 121.472 120.400 0.278 0.000 2.117 187 D HA -0.125 4.515 4.640 -0.001 0.000 0.198 187 D C 2.246 178.650 176.300 0.173 0.000 0.982 187 D CA 1.537 55.705 54.000 0.280 0.000 0.828 187 D CB -0.242 40.711 40.800 0.254 0.000 0.967 187 D HN 0.341 nan 8.370 nan 0.000 0.464 188 A N 1.320 124.190 122.820 0.084 0.000 1.851 188 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 188 A C 1.909 179.622 177.584 0.216 0.000 1.195 188 A CA 1.997 54.075 52.037 0.068 0.000 0.622 188 A CB -0.694 18.277 19.000 -0.048 0.000 0.831 188 A HN 0.033 nan 8.150 nan 0.000 0.444 189 D N -0.885 119.608 120.400 0.155 0.000 2.104 189 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 189 D C 1.582 177.876 176.300 -0.010 0.000 0.994 189 D CA 1.193 55.229 54.000 0.059 0.000 0.830 189 D CB -0.477 40.325 40.800 0.004 0.000 0.959 189 D HN 0.458 nan 8.370 nan 0.000 0.452 190 F N 0.115 120.084 119.950 0.031 0.000 2.269 190 F HA -0.119 4.407 4.527 -0.001 0.000 0.301 190 F C 2.363 178.103 175.800 -0.100 0.000 1.082 190 F CA 0.680 58.656 58.000 -0.041 0.000 1.360 190 F CB -0.138 38.813 39.000 -0.082 0.000 1.041 190 F HN -0.058 nan 8.300 nan 0.000 0.512 191 M N -0.981 118.675 119.600 0.092 0.000 2.200 191 M HA -0.094 4.386 4.480 -0.001 0.000 0.265 191 M C 2.335 178.611 176.300 -0.039 0.000 1.066 191 M CA 1.110 56.428 55.300 0.031 0.000 1.127 191 M CB -1.292 31.368 32.600 0.100 0.000 1.379 191 M HN 0.247 nan 8.290 nan 0.000 0.420 192 L N 1.027 122.224 121.223 -0.042 0.000 2.012 192 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 192 L C 2.248 179.011 176.870 -0.178 0.000 1.073 192 L CA 1.972 56.697 54.840 -0.192 0.000 0.748 192 L CB -0.598 41.348 42.059 -0.188 0.000 0.891 192 L HN 0.186 nan 8.230 nan 0.000 0.431 193 K N -0.980 119.314 120.400 -0.177 0.000 2.113 193 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 193 K C 1.906 178.366 176.600 -0.233 0.000 1.047 193 K CA 1.662 57.824 56.287 -0.209 0.000 0.928 193 K CB -0.362 31.964 32.500 -0.291 0.000 0.716 193 K HN 0.319 nan 8.250 nan 0.000 0.446 194 V N 1.646 121.412 119.914 -0.248 0.000 2.453 194 V HA -0.201 3.919 4.120 -0.001 0.000 0.247 194 V C 1.934 177.840 176.094 -0.313 0.000 1.048 194 V CA 1.637 63.700 62.300 -0.395 0.000 1.049 194 V CB -0.410 31.202 31.823 -0.352 0.000 0.672 194 V HN 0.329 nan 8.190 nan 0.000 0.457 195 E N 0.428 120.504 120.200 -0.207 0.000 2.038 195 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 195 E C 2.259 178.776 176.600 -0.137 0.000 1.000 195 E CA 1.446 57.751 56.400 -0.159 0.000 0.803 195 E CB -0.286 29.322 29.700 -0.153 0.000 0.750 195 E HN 0.480 nan 8.360 nan 0.000 0.448 196 L N 0.767 121.906 121.223 -0.141 0.000 1.989 196 L HA -0.213 4.127 4.340 -0.001 0.000 0.211 196 L C 2.690 179.522 176.870 -0.063 0.000 1.071 196 L CA 1.204 55.984 54.840 -0.100 0.000 0.749 196 L CB -0.635 41.358 42.059 -0.110 0.000 0.890 196 L HN 0.160 nan 8.230 nan 0.000 0.431 197 A N 0.202 122.956 122.820 -0.110 0.000 1.972 197 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 197 A C 2.428 180.007 177.584 -0.008 0.000 1.169 197 A CA 2.251 54.262 52.037 -0.044 0.000 0.635 197 A CB -0.939 17.994 19.000 -0.112 0.000 0.810 197 A HN 0.575 nan 8.150 nan 0.000 0.446 198 T N -3.072 111.424 114.554 -0.096 0.000 2.812 198 T HA -0.129 4.221 4.350 -0.001 0.000 0.264 198 T C 1.856 176.552 174.700 -0.006 0.000 1.042 198 T CA 1.882 63.970 62.100 -0.020 0.000 1.140 198 T CB -1.120 67.716 68.868 -0.053 0.000 0.870 198 T HN 0.325 nan 8.240 nan 0.000 0.445 199 T N 1.154 115.700 114.554 -0.012 0.000 2.597 199 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 199 T C 1.816 176.544 174.700 0.047 0.000 1.053 199 T CA 2.073 64.178 62.100 0.008 0.000 1.165 199 T CB -0.714 68.156 68.868 0.004 0.000 0.863 199 T HN 0.626 nan 8.240 nan 0.000 0.427 200 H N 0.746 119.795 119.070 -0.036 0.000 2.353 200 H HA 0.043 4.599 4.556 -0.001 0.000 0.300 200 H C 2.051 177.363 175.328 -0.026 0.000 1.090 200 H CA 1.169 57.201 56.048 -0.027 0.000 1.327 200 H CB -0.710 29.037 29.762 -0.025 0.000 1.383 200 H HN 0.193 nan 8.280 nan 0.000 0.508 201 L N 0.010 121.152 121.223 -0.135 0.000 2.079 201 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 201 L C 2.285 179.042 176.870 -0.189 0.000 1.081 201 L CA 1.833 56.558 54.840 -0.192 0.000 0.752 201 L CB -0.757 41.264 42.059 -0.063 0.000 0.896 201 L HN 0.233 nan 8.230 nan 0.000 0.433 202 S N -1.173 114.460 115.700 -0.112 0.000 2.348 202 S HA -0.210 4.260 4.470 -0.001 0.000 0.221 202 S C 1.818 176.363 174.600 -0.092 0.000 1.033 202 S CA 1.810 59.954 58.200 -0.094 0.000 1.010 202 S CB -0.845 62.327 63.200 -0.047 0.000 0.891 202 S HN 0.576 nan 8.310 nan 0.000 0.442 203 T N 2.956 117.466 114.554 -0.073 0.000 2.635 203 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 203 T C 1.886 176.533 174.700 -0.089 0.000 1.040 203 T CA 1.408 63.479 62.100 -0.049 0.000 1.156 203 T CB -0.368 68.504 68.868 0.007 0.000 0.863 203 T HN 0.177 nan 8.240 nan 0.000 0.430 204 M N 0.713 120.198 119.600 -0.192 0.000 2.108 204 M HA -0.064 4.416 4.480 -0.001 0.000 0.261 204 M C 2.520 178.733 176.300 -0.145 0.000 1.066 204 M CA 1.189 56.377 55.300 -0.188 0.000 1.107 204 M CB -1.408 31.014 32.600 -0.296 0.000 1.356 204 M HN 0.149 nan 8.290 nan 0.000 0.406 205 V N 0.144 119.936 119.914 -0.205 0.000 2.295 205 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 205 V C 2.511 178.586 176.094 -0.033 0.000 1.049 205 V CA 1.634 63.800 62.300 -0.223 0.000 1.024 205 V CB -0.697 30.909 31.823 -0.362 0.000 0.648 205 V HN 0.443 nan 8.190 nan 0.000 0.447 206 R N 0.249 120.735 120.500 -0.023 0.000 2.073 206 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 206 R C 2.490 178.826 176.300 0.060 0.000 1.134 206 R CA 1.534 57.653 56.100 0.032 0.000 0.952 206 R CB -0.777 29.533 30.300 0.018 0.000 0.850 206 R HN 0.533 nan 8.270 nan 0.000 0.433 207 A N 0.960 123.803 122.820 0.038 0.000 1.892 207 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 207 A C 2.405 180.049 177.584 0.099 0.000 1.188 207 A CA 1.797 53.868 52.037 0.057 0.000 0.631 207 A CB -0.653 18.367 19.000 0.034 0.000 0.822 207 A HN 0.142 nan 8.150 nan 0.000 0.447 208 V N -0.120 119.865 119.914 0.118 0.000 2.515 208 V HA -0.224 3.895 4.120 -0.001 0.000 0.250 208 V C 2.357 178.602 176.094 0.252 0.000 1.058 208 V CA 1.729 64.150 62.300 0.202 0.000 1.064 208 V CB -0.724 31.267 31.823 0.279 0.000 0.675 208 V HN 0.550 nan 8.190 nan 0.000 0.461 209 I N 0.805 121.515 120.570 0.234 0.000 2.127 209 I HA -0.287 3.882 4.170 -0.001 0.000 0.241 209 I C 2.454 178.704 176.117 0.222 0.000 1.075 209 I CA 2.292 63.726 61.300 0.223 0.000 1.334 209 I CB -0.513 37.593 38.000 0.178 0.000 1.040 209 I HN 0.403 nan 8.210 nan 0.000 0.405 210 N N 0.978 119.780 118.700 0.170 0.000 2.058 210 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 210 N C 1.859 177.465 175.510 0.160 0.000 1.037 210 N CA 1.907 55.045 53.050 0.148 0.000 0.848 210 N CB -0.244 38.306 38.487 0.105 0.000 1.021 210 N HN 0.320 nan 8.380 nan 0.000 0.422 211 A N -0.682 122.231 122.820 0.155 0.000 1.917 211 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 211 A C 2.263 179.957 177.584 0.183 0.000 1.182 211 A CA 1.723 53.846 52.037 0.144 0.000 0.633 211 A CB -1.371 17.711 19.000 0.136 0.000 0.819 211 A HN 0.644 nan 8.150 nan 0.000 0.448 212 Y N 0.181 120.556 120.300 0.125 0.000 2.133 212 Y HA -0.100 4.450 4.550 -0.001 0.000 0.287 212 Y C 2.057 178.081 175.900 0.208 0.000 1.134 212 Y CA 1.900 60.089 58.100 0.148 0.000 1.133 212 Y CB -0.248 38.288 38.460 0.126 0.000 0.987 212 Y HN 0.207 nan 8.280 nan 0.000 0.502 213 L N -0.336 121.115 121.223 0.379 0.000 2.083 213 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 213 L C 2.284 179.313 176.870 0.265 0.000 1.083 213 L CA 1.125 56.168 54.840 0.338 0.000 0.752 213 L CB -0.584 41.655 42.059 0.299 0.000 0.899 213 L HN 0.308 nan 8.230 nan 0.000 0.433 214 L N -0.456 120.858 121.223 0.153 0.000 2.275 214 L HA -0.120 4.220 4.340 -0.001 0.000 0.215 214 L C 1.398 178.256 176.870 -0.020 0.000 1.119 214 L CA 0.807 55.689 54.840 0.070 0.000 0.790 214 L CB -0.281 41.809 42.059 0.052 0.000 0.919 214 L HN 0.383 nan 8.230 nan 0.000 0.443 215 N N -1.027 117.645 118.700 -0.046 0.000 2.200 215 N HA -0.016 4.723 4.740 -0.001 0.000 0.224 215 N C 1.375 176.745 175.510 -0.234 0.000 1.179 215 N CA -0.018 52.951 53.050 -0.136 0.000 0.877 215 N CB 0.376 38.817 38.487 -0.076 0.000 1.072 215 N HN 0.511 nan 8.380 nan 0.000 0.519 216 W N 1.680 122.761 121.300 -0.366 0.000 2.402 216 W HA 0.059 4.718 4.660 -0.001 0.000 0.286 216 W C 1.001 177.351 176.519 -0.283 0.000 1.221 216 W CA 0.317 57.348 57.345 -0.524 0.000 1.257 216 W CB -0.467 28.572 29.460 -0.702 0.000 1.120 216 W HN -0.082 nan 8.180 nan 0.000 0.551 217 K N 0.816 120.578 120.400 -1.063 0.000 2.025 217 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 217 K C 2.208 178.560 176.600 -0.413 0.000 1.049 217 K CA 1.356 57.069 56.287 -0.956 0.000 0.933 217 K CB -0.163 31.704 32.500 -1.055 0.000 0.714 217 K HN -0.136 nan 8.250 nan 0.000 0.438 218 K N 1.037 121.242 120.400 -0.325 0.000 2.217 218 K HA -0.032 4.288 4.320 -0.001 0.000 0.202 218 K C 2.065 178.583 176.600 -0.137 0.000 1.051 218 K CA 0.777 56.947 56.287 -0.195 0.000 0.952 218 K CB -0.142 32.261 32.500 -0.162 0.000 0.736 218 K HN 0.187 nan 8.250 nan 0.000 0.453 219 L N 0.581 121.727 121.223 -0.128 0.000 2.083 219 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 219 L C 2.122 178.978 176.870 -0.024 0.000 1.083 219 L CA 0.838 55.640 54.840 -0.064 0.000 0.752 219 L CB -0.375 41.656 42.059 -0.046 0.000 0.899 219 L HN 0.070 nan 8.230 nan 0.000 0.433 220 I N -1.278 119.288 120.570 -0.006 0.000 2.339 220 I HA -0.065 4.104 4.170 -0.001 0.000 0.245 220 I C 0.850 176.960 176.117 -0.012 0.000 1.096 220 I CA 0.968 62.286 61.300 0.031 0.000 1.408 220 I CB -0.668 37.398 38.000 0.110 0.000 1.092 220 I HN 0.251 nan 8.210 nan 0.000 0.423 221 Q N 2.211 121.978 119.800 -0.055 0.000 2.571 221 Q HA 0.281 4.620 4.340 -0.001 0.000 0.243 221 Q C -1.882 174.068 176.000 -0.082 0.000 1.055 221 Q CA -1.775 53.991 55.803 -0.062 0.000 0.815 221 Q CB 1.259 29.955 28.738 -0.070 0.000 1.151 221 Q HN 0.264 nan 8.270 nan 0.000 0.519 222 P HA 0.002 nan 4.420 nan 0.000 0.241 222 P C -0.217 177.042 177.300 -0.068 0.000 1.191 222 P CA 0.394 63.446 63.100 -0.079 0.000 0.771 222 P CB 0.811 32.464 31.700 -0.078 0.000 0.929 223 R N -0.240 120.225 120.500 -0.059 0.000 2.533 223 R HA 0.510 4.849 4.340 -0.001 0.000 0.288 223 R C -0.155 176.117 176.300 -0.046 0.000 1.039 223 R CA -0.265 55.805 56.100 -0.049 0.000 0.909 223 R CB 2.112 32.386 30.300 -0.043 0.000 1.195 223 R HN 0.004 nan 8.270 nan 0.000 0.438 224 T N -1.418 113.111 114.554 -0.041 0.000 2.778 224 T HA 0.907 5.256 4.350 -0.001 0.000 0.293 224 T C 0.015 174.703 174.700 -0.021 0.000 1.144 224 T CA -0.580 61.499 62.100 -0.036 0.000 1.010 224 T CB 2.231 71.073 68.868 -0.043 0.000 1.325 224 T HN 0.851 nan 8.240 nan 0.000 0.515 225 G N 0.334 109.126 108.800 -0.014 0.000 2.640 225 G HA2 0.350 4.310 3.960 -0.001 0.000 0.686 225 G HA3 0.350 4.310 3.960 -0.001 0.000 0.686 225 G C -0.454 174.437 174.900 -0.015 0.000 1.229 225 G CA -0.402 44.703 45.100 0.009 0.000 0.796 225 G HN 1.063 nan 8.290 nan 0.000 0.654 226 T N 0.242 114.778 114.554 -0.030 0.000 2.814 226 T HA 0.574 4.924 4.350 -0.001 0.000 0.284 226 T C -0.107 174.577 174.700 -0.027 0.000 0.998 226 T CA -0.380 61.642 62.100 -0.130 0.000 0.935 226 T CB 0.941 69.508 68.868 -0.502 0.000 1.167 226 T HN 0.455 nan 8.240 nan 0.000 0.545 227 D N 0.219 120.600 120.400 -0.031 0.000 2.772 227 D HA 0.173 4.812 4.640 -0.001 0.000 0.273 227 D C 0.810 177.230 176.300 0.199 0.000 1.233 227 D CA -0.276 53.817 54.000 0.156 0.000 0.984 227 D CB 0.113 40.915 40.800 0.003 0.000 1.000 227 D HN 0.470 nan 8.370 nan 0.000 0.514 228 H N 0.596 119.762 119.070 0.160 0.000 2.389 228 H HA 0.033 4.588 4.556 -0.001 0.000 0.299 228 H C 1.933 177.287 175.328 0.044 0.000 1.081 228 H CA 0.903 56.999 56.048 0.080 0.000 1.345 228 H CB 0.466 30.250 29.762 0.036 0.000 1.393 228 H HN 0.320 nan 8.280 nan 0.000 0.520 229 M N -0.050 119.627 119.600 0.129 0.000 2.374 229 M HA -0.052 4.427 4.480 -0.001 0.000 0.264 229 M C -0.098 175.999 176.300 -0.338 0.000 1.067 229 M CA 1.048 56.225 55.300 -0.204 0.000 1.103 229 M CB -0.023 32.283 32.600 -0.491 0.000 1.402 229 M HN -0.049 nan 8.290 nan 0.000 0.444 230 F N -0.914 119.053 119.950 0.029 0.000 2.469 230 F HA 0.509 5.036 4.527 -0.001 0.000 0.332 230 F C 0.321 176.127 175.800 0.010 0.000 1.103 230 F CA -0.648 57.360 58.000 0.013 0.000 0.979 230 F CB 1.589 40.591 39.000 0.003 0.000 1.137 230 F HN -0.234 nan 8.300 nan 0.000 0.463 231 S N 0.000 115.806 115.700 0.176 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.267 58.200 0.112 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