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 2c9d_1_A DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.297 176.300 -0.005 0.000 2.045 14 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 14 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 15 A N 0.502 123.318 122.820 -0.006 0.000 2.539 15 A HA -0.305 4.015 4.320 -0.001 0.000 0.333 15 A C 1.712 179.295 177.584 -0.002 0.000 1.513 15 A CA 2.380 54.415 52.037 -0.004 0.000 1.175 15 A CB -2.137 16.863 19.000 -0.000 0.000 0.823 15 A HN 0.843 nan 8.150 nan 0.000 0.443 16 S N -2.141 113.557 115.700 -0.004 0.000 2.515 16 S HA 0.191 4.660 4.470 -0.001 0.000 0.231 16 S C 1.568 176.166 174.600 -0.004 0.000 0.987 16 S CA 1.135 59.333 58.200 -0.002 0.000 0.936 16 S CB -0.374 62.824 63.200 -0.003 0.000 0.766 16 S HN 1.320 nan 8.310 nan 0.000 0.528 17 G N 0.827 109.623 108.800 -0.007 0.000 2.887 17 G HA2 0.340 4.300 3.960 -0.001 0.000 0.211 17 G HA3 0.340 4.300 3.960 -0.001 0.000 0.211 17 G C 0.262 175.158 174.900 -0.007 0.000 1.152 17 G CA -0.145 44.950 45.100 -0.010 0.000 0.769 17 G HN 0.420 nan 8.290 nan 0.000 0.541 18 V N 2.317 122.230 119.914 -0.001 0.000 2.637 18 V HA 0.257 4.377 4.120 -0.001 0.000 0.296 18 V C 0.171 176.278 176.094 0.021 0.000 1.046 18 V CA -0.566 61.739 62.300 0.008 0.000 1.066 18 V CB 0.850 32.680 31.823 0.011 0.000 0.968 18 V HN 0.386 nan 8.190 nan 0.000 0.483 19 R N 4.284 124.804 120.500 0.032 0.000 2.215 19 R HA 0.617 4.957 4.340 -0.001 0.000 0.337 19 R C -1.103 175.291 176.300 0.157 0.000 1.010 19 R CA -0.705 55.433 56.100 0.065 0.000 0.871 19 R CB 0.938 31.231 30.300 -0.012 0.000 1.134 19 R HN 0.513 nan 8.270 nan 0.000 0.477 20 L N 2.311 123.625 121.223 0.152 0.000 2.322 20 L HA 0.696 5.036 4.340 -0.001 0.000 0.279 20 L C -0.795 176.124 176.870 0.081 0.000 1.036 20 L CA -0.410 54.493 54.840 0.105 0.000 0.807 20 L CB 1.770 43.857 42.059 0.046 0.000 1.226 20 L HN 0.862 nan 8.230 nan 0.000 0.433 21 A N 5.773 128.533 122.820 -0.100 0.000 2.414 21 A HA 0.835 5.155 4.320 -0.001 0.000 0.306 21 A C -1.183 176.308 177.584 -0.154 0.000 1.054 21 A CA -0.481 51.381 52.037 -0.292 0.000 0.724 21 A CB 1.017 19.527 19.000 -0.816 0.000 1.267 21 A HN 0.627 nan 8.150 nan 0.000 0.418 22 I N 2.046 122.549 120.570 -0.113 0.000 2.447 22 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 22 I C -0.757 175.328 176.117 -0.053 0.000 1.023 22 I CA -0.961 60.302 61.300 -0.062 0.000 1.083 22 I CB 1.947 39.928 38.000 -0.030 0.000 1.245 22 I HN 0.401 nan 8.210 nan 0.000 0.434 23 V N 6.261 126.149 119.914 -0.042 0.000 2.409 23 V HA 0.902 5.022 4.120 -0.001 0.000 0.291 23 V C -0.500 175.591 176.094 -0.005 0.000 1.020 23 V CA -0.031 62.254 62.300 -0.025 0.000 0.848 23 V CB 1.421 33.227 31.823 -0.030 0.000 0.990 23 V HN 0.835 nan 8.190 nan 0.000 0.430 24 A N 5.016 127.841 122.820 0.008 0.000 2.393 24 A HA 0.862 5.182 4.320 -0.001 0.000 0.306 24 A C -0.071 177.538 177.584 0.042 0.000 1.050 24 A CA -0.188 51.864 52.037 0.025 0.000 0.724 24 A CB 1.838 20.854 19.000 0.027 0.000 1.248 24 A HN 1.377 nan 8.150 nan 0.000 0.424 25 S N 1.178 116.914 115.700 0.060 0.000 2.632 25 S HA 0.494 4.963 4.470 -0.001 0.000 0.267 25 S C 0.674 175.346 174.600 0.119 0.000 1.276 25 S CA 0.111 58.366 58.200 0.090 0.000 0.998 25 S CB 1.403 64.663 63.200 0.099 0.000 0.953 25 S HN 0.652 nan 8.310 nan 0.000 0.547 26 S N -0.855 114.931 115.700 0.144 0.000 2.497 26 S HA 0.137 4.607 4.470 -0.001 0.000 0.221 26 S C 0.295 174.976 174.600 0.136 0.000 1.037 26 S CA -0.615 57.655 58.200 0.115 0.000 0.920 26 S CB -0.193 63.051 63.200 0.073 0.000 0.800 26 S HN 0.762 nan 8.310 nan 0.000 0.505 27 W N 5.319 126.605 121.300 -0.023 0.000 2.493 27 W HA -0.092 4.569 4.660 0.001 0.000 0.337 27 W C -0.239 176.245 176.519 -0.058 0.000 1.234 27 W CA 1.222 58.502 57.345 -0.108 0.000 1.286 27 W CB -0.337 29.079 29.460 -0.074 0.000 1.188 27 W HN 0.494 nan 8.180 nan 0.000 0.564 28 H N 2.585 121.684 119.070 0.049 0.000 2.905 28 H HA -0.152 4.404 4.556 -0.001 0.000 0.331 28 H C 1.172 176.529 175.328 0.048 0.000 1.078 28 H CA 0.820 56.901 56.048 0.055 0.000 1.084 28 H CB -1.565 28.280 29.762 0.138 0.000 1.617 28 H HN 0.685 nan 8.280 nan 0.000 0.383 29 G N 1.882 110.722 108.800 0.066 0.000 2.402 29 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 29 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 29 G C 1.664 176.597 174.900 0.056 0.000 1.162 29 G CA 0.825 45.953 45.100 0.047 0.000 0.777 29 G HN 0.418 nan 8.290 nan 0.000 0.539 30 K N -0.027 120.405 120.400 0.054 0.000 2.009 30 K HA -0.047 4.273 4.320 -0.001 0.000 0.210 30 K C 2.466 179.095 176.600 0.049 0.000 1.049 30 K CA 1.329 57.642 56.287 0.043 0.000 0.929 30 K CB -0.320 32.202 32.500 0.036 0.000 0.714 30 K HN 0.342 nan 8.250 nan 0.000 0.440 31 I N 0.777 121.387 120.570 0.067 0.000 2.226 31 I HA -0.353 3.816 4.170 -0.001 0.000 0.245 31 I C 2.840 178.994 176.117 0.061 0.000 1.100 31 I CA 0.765 62.101 61.300 0.059 0.000 1.374 31 I CB -0.489 37.548 38.000 0.062 0.000 1.057 31 I HN 0.371 nan 8.210 nan 0.000 0.413 32 C N 1.631 120.979 119.300 0.080 0.000 2.398 32 C HA -0.237 4.223 4.460 -0.001 0.000 0.276 32 C C 2.452 177.470 174.990 0.047 0.000 1.222 32 C CA 1.836 60.896 59.018 0.071 0.000 1.746 32 C CB -1.040 26.750 27.740 0.083 0.000 2.039 32 C HN 0.490 nan 8.230 nan 0.000 0.470 33 D N 0.574 120.998 120.400 0.040 0.000 2.144 33 D HA -0.033 4.606 4.640 -0.001 0.000 0.199 33 D C 2.429 178.743 176.300 0.024 0.000 0.984 33 D CA 1.733 55.750 54.000 0.028 0.000 0.834 33 D CB -0.477 40.337 40.800 0.024 0.000 0.955 33 D HN 0.650 nan 8.370 nan 0.000 0.465 34 A N 0.532 123.368 122.820 0.026 0.000 1.845 34 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 34 A C 2.329 179.925 177.584 0.020 0.000 1.195 34 A CA 1.049 53.099 52.037 0.021 0.000 0.616 34 A CB -0.972 18.041 19.000 0.021 0.000 0.832 34 A HN 0.210 nan 8.150 nan 0.000 0.443 35 L N -1.182 120.056 121.223 0.025 0.000 2.013 35 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 35 L C 2.580 179.462 176.870 0.019 0.000 1.073 35 L CA 1.445 56.299 54.840 0.023 0.000 0.753 35 L CB -0.495 41.582 42.059 0.030 0.000 0.890 35 L HN 0.458 nan 8.230 nan 0.000 0.432 36 L N -0.069 121.167 121.223 0.021 0.000 2.141 36 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 36 L C 1.948 178.826 176.870 0.013 0.000 1.094 36 L CA 1.868 56.717 54.840 0.016 0.000 0.763 36 L CB -0.605 41.465 42.059 0.018 0.000 0.908 36 L HN 0.217 nan 8.230 nan 0.000 0.437 37 D N -1.226 119.183 120.400 0.014 0.000 2.144 37 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 37 D C 2.182 178.487 176.300 0.010 0.000 0.978 37 D CA 1.229 55.236 54.000 0.011 0.000 0.833 37 D CB -0.218 40.589 40.800 0.011 0.000 0.961 37 D HN 0.378 nan 8.370 nan 0.000 0.470 38 G N 0.176 108.982 108.800 0.010 0.000 2.418 38 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.217 38 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.217 38 G C 1.708 176.613 174.900 0.008 0.000 1.158 38 G CA 1.088 46.193 45.100 0.009 0.000 0.771 38 G HN 0.399 nan 8.290 nan 0.000 0.545 39 A N 0.791 123.616 122.820 0.008 0.000 1.883 39 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 39 A C 2.447 180.035 177.584 0.006 0.000 1.186 39 A CA 1.665 53.706 52.037 0.006 0.000 0.624 39 A CB -0.432 18.571 19.000 0.005 0.000 0.822 39 A HN 0.310 nan 8.150 nan 0.000 0.444 40 R N -0.464 120.040 120.500 0.007 0.000 2.096 40 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 40 R C 2.110 178.415 176.300 0.007 0.000 1.127 40 R CA 1.352 57.457 56.100 0.008 0.000 0.968 40 R CB -0.273 30.032 30.300 0.008 0.000 0.861 40 R HN 0.432 nan 8.270 nan 0.000 0.440 41 K N 0.403 120.807 120.400 0.007 0.000 2.002 41 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 41 K C 2.201 178.804 176.600 0.006 0.000 1.048 41 K CA 1.106 57.396 56.287 0.006 0.000 0.930 41 K CB -0.648 31.855 32.500 0.006 0.000 0.714 41 K HN 0.039 nan 8.250 nan 0.000 0.438 42 V N 1.928 121.845 119.914 0.006 0.000 2.332 42 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 42 V C 2.562 178.659 176.094 0.006 0.000 1.055 42 V CA 1.961 64.264 62.300 0.005 0.000 1.038 42 V CB -0.907 30.918 31.823 0.005 0.000 0.651 42 V HN 0.322 nan 8.190 nan 0.000 0.450 43 A N 0.113 122.937 122.820 0.007 0.000 1.883 43 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 43 A C 2.434 180.023 177.584 0.008 0.000 1.186 43 A CA 2.403 54.446 52.037 0.008 0.000 0.624 43 A CB -0.874 18.131 19.000 0.010 0.000 0.822 43 A HN 0.595 nan 8.150 nan 0.000 0.444 44 A N -0.698 122.126 122.820 0.007 0.000 1.930 44 A HA 0.174 4.494 4.320 -0.001 0.000 0.217 44 A C 2.421 180.009 177.584 0.005 0.000 1.175 44 A CA 1.815 53.856 52.037 0.007 0.000 0.627 44 A CB -1.381 17.623 19.000 0.006 0.000 0.815 44 A HN 0.777 nan 8.150 nan 0.000 0.443 45 G N -1.125 107.678 108.800 0.005 0.000 2.442 45 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 45 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 45 G C 1.315 176.217 174.900 0.003 0.000 1.141 45 G CA 1.350 46.452 45.100 0.004 0.000 0.763 45 G HN 0.511 nan 8.290 nan 0.000 0.554 46 C N 0.648 119.950 119.300 0.004 0.000 2.578 46 C HA 0.511 4.970 4.460 -0.001 0.000 0.285 46 C C 2.064 177.056 174.990 0.003 0.000 1.297 46 C CA 0.114 59.134 59.018 0.003 0.000 1.690 46 C CB -1.108 26.634 27.740 0.003 0.000 1.773 46 C HN 0.847 nan 8.230 nan 0.000 0.594 47 G N 0.021 108.823 108.800 0.004 0.000 2.157 47 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.239 47 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.239 47 G C -0.279 174.624 174.900 0.005 0.000 0.982 47 G CA -0.334 44.768 45.100 0.004 0.000 0.650 47 G HN 0.346 nan 8.290 nan 0.000 0.527 48 L N 1.952 123.180 121.223 0.008 0.000 2.287 48 L HA 0.497 4.837 4.340 -0.001 0.000 0.280 48 L C 0.730 177.607 176.870 0.012 0.000 1.055 48 L CA -0.493 54.354 54.840 0.011 0.000 0.863 48 L CB 1.275 43.343 42.059 0.015 0.000 1.245 48 L HN 0.048 nan 8.230 nan 0.000 0.432 49 D N 0.762 121.169 120.400 0.011 0.000 2.289 49 D HA -0.011 4.629 4.640 -0.001 0.000 0.207 49 D C 0.120 176.428 176.300 0.013 0.000 0.966 49 D CA 0.991 54.998 54.000 0.011 0.000 0.868 49 D CB 0.612 41.417 40.800 0.008 0.000 0.943 49 D HN 0.392 nan 8.370 nan 0.000 0.514 50 D N 0.883 121.293 120.400 0.017 0.000 2.429 50 D HA 0.159 4.799 4.640 -0.001 0.000 0.255 50 D C -2.380 173.939 176.300 0.032 0.000 1.257 50 D CA -1.061 52.952 54.000 0.021 0.000 0.890 50 D CB 1.817 42.628 40.800 0.019 0.000 1.267 50 D HN -0.007 nan 8.370 nan 0.000 0.521 51 P HA 0.280 nan 4.420 nan 0.000 0.278 51 P C -0.280 177.046 177.300 0.043 0.000 1.258 51 P CA -0.328 62.798 63.100 0.044 0.000 0.811 51 P CB 0.821 32.537 31.700 0.027 0.000 1.063 52 T N 0.635 115.225 114.554 0.060 0.000 2.752 52 T HA 0.261 4.611 4.350 -0.001 0.000 0.295 52 T C 0.181 174.869 174.700 -0.019 0.000 0.923 52 T CA -0.180 61.945 62.100 0.042 0.000 1.112 52 T CB -0.056 68.870 68.868 0.097 0.000 0.884 52 T HN 0.120 nan 8.240 nan 0.000 0.525 53 V N 4.872 124.784 119.914 -0.004 0.000 2.417 53 V HA 0.538 4.658 4.120 -0.001 0.000 0.291 53 V C -0.136 175.953 176.094 -0.007 0.000 1.024 53 V CA -0.688 61.605 62.300 -0.011 0.000 0.861 53 V CB 1.830 33.653 31.823 0.001 0.000 0.985 53 V HN 0.659 nan 8.190 nan 0.000 0.436 54 V N 5.644 125.549 119.914 -0.014 0.000 2.638 54 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 54 V C -0.415 175.680 176.094 0.002 0.000 1.052 54 V CA -0.884 61.412 62.300 -0.006 0.000 0.885 54 V CB 2.331 34.145 31.823 -0.014 0.000 0.999 54 V HN 0.774 nan 8.190 nan 0.000 0.424 55 R N 2.893 123.399 120.500 0.011 0.000 2.532 55 R HA 0.802 5.142 4.340 -0.001 0.000 0.295 55 R C -0.593 175.722 176.300 0.025 0.000 0.968 55 R CA -0.440 55.672 56.100 0.020 0.000 0.916 55 R CB 2.018 32.332 30.300 0.024 0.000 1.124 55 R HN 0.640 nan 8.270 nan 0.000 0.463 56 V N -0.735 119.200 119.914 0.036 0.000 3.126 56 V HA 0.417 4.536 4.120 -0.001 0.000 0.314 56 V C 0.797 176.933 176.094 0.071 0.000 1.138 56 V CA -0.935 61.391 62.300 0.043 0.000 1.034 56 V CB 1.665 33.507 31.823 0.033 0.000 1.075 56 V HN 0.517 nan 8.190 nan 0.000 0.442 57 L N 1.272 122.545 121.223 0.084 0.000 2.162 57 L HA 0.593 4.932 4.340 -0.001 0.000 0.205 57 L C 1.163 178.159 176.870 0.210 0.000 1.086 57 L CA 2.060 56.984 54.840 0.140 0.000 0.778 57 L CB -0.200 41.939 42.059 0.133 0.000 0.928 57 L HN 1.078 nan 8.230 nan 0.000 0.446 58 G N -3.668 105.200 108.800 0.112 0.000 2.694 58 G HA2 0.496 4.456 3.960 -0.001 0.000 0.290 58 G HA3 0.496 4.456 3.960 -0.001 0.000 0.290 58 G C 0.243 175.134 174.900 -0.015 0.000 1.386 58 G CA 0.001 45.119 45.100 0.029 0.000 0.872 58 G HN -0.005 nan 8.290 nan 0.000 0.475 59 A N -0.089 122.688 122.820 -0.071 0.000 1.969 59 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 59 A C 2.211 179.759 177.584 -0.060 0.000 1.169 59 A CA 1.219 53.223 52.037 -0.055 0.000 0.635 59 A CB -0.473 18.484 19.000 -0.073 0.000 0.810 59 A HN 0.587 nan 8.150 nan 0.000 0.445 60 I N -0.441 120.082 120.570 -0.079 0.000 2.454 60 I HA -0.215 3.954 4.170 -0.001 0.000 0.254 60 I C 1.880 177.974 176.117 -0.038 0.000 1.156 60 I CA 1.224 62.486 61.300 -0.064 0.000 1.433 60 I CB -0.174 37.784 38.000 -0.070 0.000 1.082 60 I HN 0.244 nan 8.210 nan 0.000 0.432 61 E N 0.401 120.585 120.200 -0.026 0.000 2.481 61 E HA 0.004 4.354 4.350 -0.001 0.000 0.195 61 E C 1.961 178.556 176.600 -0.008 0.000 1.047 61 E CA 0.371 56.765 56.400 -0.010 0.000 0.867 61 E CB -0.075 29.629 29.700 0.006 0.000 0.858 61 E HN 0.464 nan 8.360 nan 0.000 0.513 62 I N 1.062 121.623 120.570 -0.014 0.000 2.142 62 I HA -0.189 3.980 4.170 -0.001 0.000 0.240 62 I C -0.771 175.337 176.117 -0.015 0.000 1.078 62 I CA 1.044 62.336 61.300 -0.013 0.000 1.343 62 I CB -1.145 36.846 38.000 -0.015 0.000 1.046 62 I HN 0.110 nan 8.210 nan 0.000 0.405 63 P HA -0.178 nan 4.420 nan 0.000 0.215 63 P C 1.957 179.250 177.300 -0.013 0.000 1.157 63 P CA 1.234 64.323 63.100 -0.018 0.000 0.874 63 P CB -0.016 31.672 31.700 -0.021 0.000 0.790 64 V N -0.626 119.282 119.914 -0.011 0.000 2.759 64 V HA -0.134 3.986 4.120 -0.001 0.000 0.256 64 V C 2.012 178.104 176.094 -0.003 0.000 1.080 64 V CA 1.549 63.845 62.300 -0.006 0.000 1.101 64 V CB -0.643 31.177 31.823 -0.005 0.000 0.698 64 V HN -0.092 nan 8.190 nan 0.000 0.477 65 V N -0.040 119.870 119.914 -0.006 0.000 2.649 65 V HA 0.027 4.147 4.120 -0.001 0.000 0.248 65 V C 2.636 178.722 176.094 -0.013 0.000 1.054 65 V CA 1.372 63.669 62.300 -0.006 0.000 1.073 65 V CB -0.525 31.294 31.823 -0.006 0.000 0.699 65 V HN 0.574 nan 8.190 nan 0.000 0.463 66 A N -0.311 122.499 122.820 -0.017 0.000 1.930 66 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 66 A C 2.222 179.801 177.584 -0.009 0.000 1.175 66 A CA 1.883 53.907 52.037 -0.022 0.000 0.627 66 A CB -0.462 18.525 19.000 -0.021 0.000 0.815 66 A HN 0.570 nan 8.150 nan 0.000 0.443 67 Q N -0.541 119.257 119.800 -0.003 0.000 2.061 67 Q HA -0.289 4.051 4.340 -0.001 0.000 0.204 67 Q C 2.010 178.019 176.000 0.015 0.000 0.984 67 Q CA 2.192 57.998 55.803 0.005 0.000 0.846 67 Q CB -0.166 28.574 28.738 0.003 0.000 0.902 67 Q HN 0.647 nan 8.270 nan 0.000 0.421 68 E N 0.182 120.391 120.200 0.015 0.000 2.072 68 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 68 E C 1.906 178.536 176.600 0.049 0.000 0.985 68 E CA 1.105 57.521 56.400 0.027 0.000 0.801 68 E CB -0.226 29.487 29.700 0.021 0.000 0.750 68 E HN 0.468 nan 8.360 nan 0.000 0.452 69 L N -0.178 121.064 121.223 0.032 0.000 2.201 69 L HA -0.063 4.277 4.340 -0.001 0.000 0.212 69 L C 2.315 179.267 176.870 0.137 0.000 1.105 69 L CA 0.895 55.761 54.840 0.043 0.000 0.775 69 L CB -0.412 41.575 42.059 -0.119 0.000 0.913 69 L HN 0.183 nan 8.230 nan 0.000 0.440 70 A N 0.089 122.953 122.820 0.073 0.000 2.121 70 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 70 A C 2.236 179.871 177.584 0.086 0.000 1.154 70 A CA 0.884 52.968 52.037 0.078 0.000 0.679 70 A CB -0.386 18.637 19.000 0.037 0.000 0.795 70 A HN 0.367 nan 8.150 nan 0.000 0.458 71 R N -0.241 120.308 120.500 0.082 0.000 2.307 71 R HA -0.023 4.317 4.340 -0.001 0.000 0.199 71 R C 0.418 176.739 176.300 0.036 0.000 1.000 71 R CA 1.219 57.349 56.100 0.050 0.000 1.023 71 R CB -0.294 30.028 30.300 0.037 0.000 0.908 71 R HN 0.929 nan 8.270 nan 0.000 0.473 72 N N -1.080 117.656 118.700 0.060 0.000 2.453 72 N HA 0.059 4.799 4.740 -0.001 0.000 0.267 72 N C -1.082 174.228 175.510 -0.333 0.000 1.482 72 N CA -0.470 52.525 53.050 -0.092 0.000 0.841 72 N CB 0.395 38.805 38.487 -0.128 0.000 1.408 72 N HN 0.009 nan 8.380 nan 0.000 0.490 73 H N -1.044 118.027 119.070 0.001 0.000 2.928 73 H HA 0.345 4.900 4.556 -0.002 0.000 0.371 73 H C -0.432 174.896 175.328 0.000 0.000 1.186 73 H CA -0.836 55.212 56.048 0.001 0.000 1.134 73 H CB 1.657 31.419 29.762 0.001 0.000 1.824 73 H HN 0.020 nan 8.280 nan 0.000 0.554 74 D N 0.275 120.746 120.400 0.117 0.000 2.346 74 D HA 0.296 4.935 4.640 -0.001 0.000 0.206 74 D C -0.045 176.289 176.300 0.058 0.000 1.001 74 D CA 0.630 54.667 54.000 0.062 0.000 0.871 74 D CB 0.681 41.502 40.800 0.035 0.000 0.943 74 D HN 0.509 nan 8.370 nan 0.000 0.518 75 A N 0.177 123.042 122.820 0.075 0.000 2.540 75 A HA 0.542 4.862 4.320 -0.001 0.000 0.297 75 A C -1.289 176.303 177.584 0.014 0.000 1.056 75 A CA -0.578 51.482 52.037 0.037 0.000 0.700 75 A CB 1.571 20.586 19.000 0.026 0.000 1.280 75 A HN -0.115 nan 8.150 nan 0.000 0.398 76 V N 1.645 121.554 119.914 -0.009 0.000 2.588 76 V HA 0.617 4.737 4.120 -0.001 0.000 0.304 76 V C -0.458 175.617 176.094 -0.031 0.000 1.042 76 V CA -0.685 61.589 62.300 -0.044 0.000 0.877 76 V CB 1.691 33.484 31.823 -0.050 0.000 0.996 76 V HN 0.741 nan 8.190 nan 0.000 0.425 77 V N 3.491 123.383 119.914 -0.037 0.000 2.417 77 V HA 0.793 4.913 4.120 -0.001 0.000 0.291 77 V C 0.369 176.450 176.094 -0.023 0.000 1.024 77 V CA -0.458 61.828 62.300 -0.022 0.000 0.861 77 V CB 1.688 33.502 31.823 -0.015 0.000 0.985 77 V HN 1.025 nan 8.190 nan 0.000 0.436 78 A N 6.643 129.454 122.820 -0.015 0.000 2.288 78 A HA 0.913 5.233 4.320 -0.001 0.000 0.320 78 A C -0.842 176.741 177.584 -0.001 0.000 1.217 78 A CA -0.437 51.593 52.037 -0.011 0.000 0.840 78 A CB 0.575 19.567 19.000 -0.013 0.000 1.179 78 A HN 0.799 nan 8.150 nan 0.000 0.504 79 L N 2.101 123.328 121.223 0.007 0.000 2.381 79 L HA 0.895 5.235 4.340 -0.001 0.000 0.268 79 L C 0.410 177.300 176.870 0.034 0.000 0.997 79 L CA -0.447 54.405 54.840 0.019 0.000 0.818 79 L CB 2.507 44.578 42.059 0.021 0.000 1.310 79 L HN 0.984 nan 8.230 nan 0.000 0.416 80 G N 1.171 109.998 108.800 0.045 0.000 2.328 80 G HA2 0.526 4.486 3.960 -0.001 0.000 0.295 80 G HA3 0.526 4.486 3.960 -0.001 0.000 0.295 80 G C -2.163 172.787 174.900 0.082 0.000 1.413 80 G CA -0.519 44.625 45.100 0.072 0.000 0.817 80 G HN 0.312 nan 8.290 nan 0.000 0.546 81 V N -0.202 119.790 119.914 0.130 0.000 2.577 81 V HA 0.678 4.798 4.120 -0.001 0.000 0.303 81 V C -0.436 175.763 176.094 0.174 0.000 1.042 81 V CA -0.782 61.595 62.300 0.128 0.000 0.872 81 V CB 1.620 33.509 31.823 0.110 0.000 0.998 81 V HN 0.762 nan 8.190 nan 0.000 0.423 82 V N 6.079 126.078 119.914 0.142 0.000 2.407 82 V HA 0.542 4.661 4.120 -0.001 0.000 0.291 82 V C -0.310 175.973 176.094 0.315 0.000 1.018 82 V CA -0.321 62.099 62.300 0.200 0.000 0.842 82 V CB 1.739 33.617 31.823 0.092 0.000 0.996 82 V HN 0.717 nan 8.190 nan 0.000 0.426 83 I N 4.431 125.158 120.570 0.262 0.000 2.404 83 I HA 0.506 4.675 4.170 -0.001 0.000 0.293 83 I C 0.526 176.672 176.117 0.048 0.000 0.992 83 I CA -0.640 60.721 61.300 0.100 0.000 1.149 83 I CB 1.601 39.577 38.000 -0.040 0.000 1.315 83 I HN 0.549 nan 8.210 nan 0.000 0.446 84 R N 3.546 123.775 120.500 -0.451 0.000 2.590 84 R HA 0.324 4.664 4.340 -0.001 0.000 0.274 84 R C 0.246 176.438 176.300 -0.181 0.000 1.061 84 R CA 0.277 55.972 56.100 -0.674 0.000 1.081 84 R CB 0.767 30.369 30.300 -1.163 0.000 0.984 84 R HN 0.901 nan 8.270 nan 0.000 0.448 85 G N 1.306 110.085 108.800 -0.035 0.000 3.099 85 G HA2 0.067 4.027 3.960 -0.001 0.000 0.151 85 G HA3 0.067 4.027 3.960 -0.001 0.000 0.151 85 G C -0.222 174.684 174.900 0.011 0.000 1.265 85 G CA -0.228 44.886 45.100 0.024 0.000 0.981 85 G HN 0.564 nan 8.290 nan 0.000 0.601 86 Q N -0.579 119.245 119.800 0.039 0.000 2.319 86 Q HA 0.233 4.573 4.340 -0.001 0.000 0.209 86 Q C 0.867 176.901 176.000 0.057 0.000 0.884 86 Q CA 0.243 56.066 55.803 0.034 0.000 0.938 86 Q CB 0.932 29.686 28.738 0.028 0.000 1.098 86 Q HN 0.620 nan 8.270 nan 0.000 0.517 87 T N -3.896 110.713 114.554 0.093 0.000 2.940 87 T HA 0.456 4.805 4.350 -0.001 0.000 0.288 87 T C -2.159 172.650 174.700 0.182 0.000 1.045 87 T CA -2.140 60.036 62.100 0.127 0.000 1.018 87 T CB 1.346 70.294 68.868 0.134 0.000 1.151 87 T HN -0.257 nan 8.240 nan 0.000 0.529 88 P HA 0.093 nan 4.420 nan 0.000 0.244 88 P C 0.876 178.353 177.300 0.296 0.000 1.211 88 P CA 0.454 63.681 63.100 0.211 0.000 0.760 88 P CB -0.320 31.525 31.700 0.242 0.000 0.961 89 H N -0.814 118.399 119.070 0.239 0.000 2.352 89 H HA -0.187 4.369 4.556 0.000 0.000 0.299 89 H C 1.719 177.163 175.328 0.194 0.000 1.097 89 H CA 1.534 57.731 56.048 0.249 0.000 1.311 89 H CB -0.658 29.197 29.762 0.154 0.000 1.377 89 H HN 0.042 nan 8.280 nan 0.000 0.504 90 F N 1.500 121.528 119.950 0.130 0.000 2.115 90 F HA -0.288 4.240 4.527 0.002 0.000 0.300 90 F C 1.782 177.527 175.800 -0.092 0.000 1.092 90 F CA 2.160 60.175 58.000 0.025 0.000 1.245 90 F CB -0.453 38.564 39.000 0.028 0.000 0.995 90 F HN 0.228 nan 8.300 nan 0.000 0.481 91 D N -0.925 119.350 120.400 -0.208 0.000 2.182 91 D HA -0.207 4.432 4.640 -0.001 0.000 0.201 91 D C 1.959 177.910 176.300 -0.582 0.000 0.986 91 D CA 1.680 55.393 54.000 -0.477 0.000 0.847 91 D CB -0.499 39.977 40.800 -0.541 0.000 0.942 91 D HN 0.430 nan 8.370 nan 0.000 0.467 92 Y N -0.225 119.928 120.300 -0.244 0.000 2.448 92 Y HA 0.029 4.578 4.550 -0.002 0.000 0.289 92 Y C 2.365 178.086 175.900 -0.298 0.000 1.114 92 Y CA 0.058 58.006 58.100 -0.254 0.000 1.235 92 Y CB -0.363 37.948 38.460 -0.248 0.000 1.045 92 Y HN -0.171 nan 8.280 nan 0.000 0.554 93 V N -1.358 118.403 119.914 -0.254 0.000 2.307 93 V HA -0.303 3.817 4.120 -0.001 0.000 0.245 93 V C 2.184 178.134 176.094 -0.239 0.000 1.045 93 V CA 1.791 63.944 62.300 -0.244 0.000 1.024 93 V CB -0.922 30.762 31.823 -0.232 0.000 0.651 93 V HN 0.497 nan 8.190 nan 0.000 0.449 94 C N -0.004 119.086 119.300 -0.350 0.000 2.435 94 C HA -0.116 4.344 4.460 -0.001 0.000 0.279 94 C C 2.476 177.338 174.990 -0.213 0.000 1.321 94 C CA 0.447 59.276 59.018 -0.314 0.000 1.752 94 C CB -1.079 26.386 27.740 -0.460 0.000 1.959 94 C HN 0.575 nan 8.230 nan 0.000 0.500 95 D N 1.290 121.568 120.400 -0.204 0.000 2.097 95 D HA -0.086 4.554 4.640 -0.001 0.000 0.195 95 D C 2.338 178.587 176.300 -0.084 0.000 0.989 95 D CA 1.821 55.744 54.000 -0.128 0.000 0.827 95 D CB -0.518 40.222 40.800 -0.100 0.000 0.966 95 D HN 0.477 nan 8.370 nan 0.000 0.456 96 A N 0.509 123.281 122.820 -0.080 0.000 1.877 96 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 96 A C 2.552 180.098 177.584 -0.065 0.000 1.186 96 A CA 1.458 53.457 52.037 -0.063 0.000 0.620 96 A CB -0.853 18.107 19.000 -0.065 0.000 0.822 96 A HN 0.147 nan 8.150 nan 0.000 0.443 97 V N 0.021 119.886 119.914 -0.082 0.000 2.287 97 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 97 V C 2.777 178.836 176.094 -0.059 0.000 1.053 97 V CA 2.561 64.819 62.300 -0.070 0.000 1.027 97 V CB -1.406 30.368 31.823 -0.082 0.000 0.646 97 V HN 0.650 nan 8.190 nan 0.000 0.447 98 T N -0.716 113.797 114.554 -0.068 0.000 2.652 98 T HA -0.303 4.047 4.350 -0.001 0.000 0.267 98 T C 1.926 176.601 174.700 -0.042 0.000 1.039 98 T CA 1.879 63.946 62.100 -0.055 0.000 1.153 98 T CB -0.318 68.512 68.868 -0.063 0.000 0.863 98 T HN 0.508 nan 8.240 nan 0.000 0.428 99 Q N 0.202 119.977 119.800 -0.041 0.000 2.061 99 Q HA -0.075 4.264 4.340 -0.001 0.000 0.204 99 Q C 2.755 178.739 176.000 -0.027 0.000 0.984 99 Q CA 1.504 57.289 55.803 -0.031 0.000 0.846 99 Q CB -0.547 28.174 28.738 -0.029 0.000 0.902 99 Q HN 0.630 nan 8.270 nan 0.000 0.421 100 G N 0.756 109.538 108.800 -0.030 0.000 2.433 100 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 100 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 100 G C 1.396 176.283 174.900 -0.021 0.000 1.186 100 G CA 0.641 45.726 45.100 -0.025 0.000 0.779 100 G HN 0.186 nan 8.290 nan 0.000 0.543 101 L N 0.376 121.585 121.223 -0.024 0.000 2.046 101 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 101 L C 3.206 180.066 176.870 -0.016 0.000 1.077 101 L CA 1.616 56.444 54.840 -0.020 0.000 0.747 101 L CB -0.961 41.085 42.059 -0.022 0.000 0.896 101 L HN 0.179 nan 8.230 nan 0.000 0.432 102 T N -0.888 113.655 114.554 -0.018 0.000 2.720 102 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 102 T C 2.062 176.756 174.700 -0.011 0.000 1.037 102 T CA 1.263 63.354 62.100 -0.014 0.000 1.144 102 T CB -0.218 68.640 68.868 -0.016 0.000 0.864 102 T HN 0.239 nan 8.240 nan 0.000 0.444 103 R N 0.396 120.889 120.500 -0.012 0.000 2.096 103 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 103 R C 2.367 178.663 176.300 -0.007 0.000 1.127 103 R CA 1.056 57.150 56.100 -0.009 0.000 0.968 103 R CB -0.431 29.863 30.300 -0.010 0.000 0.861 103 R HN 0.255 nan 8.270 nan 0.000 0.440 104 V N 0.757 120.666 119.914 -0.007 0.000 2.307 104 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 104 V C 2.439 178.533 176.094 -0.001 0.000 1.045 104 V CA 2.069 64.366 62.300 -0.004 0.000 1.024 104 V CB -0.435 31.384 31.823 -0.006 0.000 0.651 104 V HN 0.547 nan 8.190 nan 0.000 0.449 105 S N 0.347 116.045 115.700 -0.003 0.000 2.370 105 S HA -0.171 4.299 4.470 -0.001 0.000 0.226 105 S C 1.939 176.540 174.600 0.002 0.000 1.033 105 S CA 1.724 59.924 58.200 -0.000 0.000 1.011 105 S CB -0.642 62.557 63.200 -0.002 0.000 0.852 105 S HN 0.527 nan 8.310 nan 0.000 0.457 106 L N 0.928 122.151 121.223 -0.000 0.000 2.179 106 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 106 L C 2.318 179.189 176.870 0.002 0.000 1.096 106 L CA 1.060 55.900 54.840 0.000 0.000 0.779 106 L CB -0.650 41.408 42.059 -0.001 0.000 0.922 106 L HN 0.205 nan 8.230 nan 0.000 0.443 107 D N 0.090 120.491 120.400 0.001 0.000 2.117 107 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 107 D C 2.246 178.549 176.300 0.005 0.000 0.987 107 D CA 1.808 55.809 54.000 0.003 0.000 0.829 107 D CB 0.054 40.855 40.800 0.002 0.000 0.961 107 D HN 0.300 nan 8.370 nan 0.000 0.460 108 S N -1.459 114.245 115.700 0.007 0.000 2.540 108 S HA 0.132 4.602 4.470 -0.001 0.000 0.218 108 S C 0.591 175.198 174.600 0.012 0.000 0.977 108 S CA 0.056 58.263 58.200 0.011 0.000 0.918 108 S CB 0.332 63.541 63.200 0.014 0.000 0.806 108 S HN -0.030 nan 8.310 nan 0.000 0.496 109 S N 0.994 116.699 115.700 0.009 0.000 3.631 109 S HA -0.122 4.348 4.470 -0.001 0.000 0.366 109 S C -0.122 174.485 174.600 0.012 0.000 0.993 109 S CA 0.946 59.152 58.200 0.010 0.000 1.167 109 S CB -2.238 60.968 63.200 0.010 0.000 0.909 109 S HN 0.764 nan 8.310 nan 0.000 0.478 110 T N 2.220 116.782 114.554 0.013 0.000 2.886 110 T HA 0.520 4.870 4.350 -0.001 0.000 0.292 110 T C -2.899 171.807 174.700 0.011 0.000 1.012 110 T CA -1.507 60.603 62.100 0.016 0.000 0.982 110 T CB 1.957 70.839 68.868 0.023 0.000 1.018 110 T HN -0.170 nan 8.240 nan 0.000 0.451 111 P HA 0.245 nan 4.420 nan 0.000 0.270 111 P C -0.630 176.672 177.300 0.003 0.000 1.242 111 P CA -0.314 62.789 63.100 0.006 0.000 0.768 111 P CB 0.146 31.850 31.700 0.007 0.000 0.820 112 I N 2.826 123.395 120.570 -0.002 0.000 2.361 112 I HA 0.290 4.460 4.170 -0.001 0.000 0.282 112 I C 0.740 176.852 176.117 -0.008 0.000 1.075 112 I CA -1.013 60.283 61.300 -0.007 0.000 1.205 112 I CB 0.356 38.350 38.000 -0.009 0.000 1.406 112 I HN 0.287 nan 8.210 nan 0.000 0.481 113 A N 5.180 127.995 122.820 -0.007 0.000 2.511 113 A HA 0.050 4.370 4.320 -0.001 0.000 0.242 113 A C 0.395 177.974 177.584 -0.008 0.000 1.069 113 A CA 0.021 52.054 52.037 -0.006 0.000 0.763 113 A CB -0.194 18.803 19.000 -0.005 0.000 1.001 113 A HN 0.788 nan 8.150 nan 0.000 0.498 114 N N 1.593 120.288 118.700 -0.007 0.000 2.485 114 N HA 0.464 5.204 4.740 -0.001 0.000 0.243 114 N C 0.399 175.906 175.510 -0.004 0.000 0.987 114 N CA 0.260 53.305 53.050 -0.008 0.000 0.940 114 N CB 0.643 39.123 38.487 -0.012 0.000 1.122 114 N HN 0.646 nan 8.380 nan 0.000 0.509 115 G N 2.389 111.188 108.800 -0.001 0.000 4.547 115 G HA2 0.211 4.170 3.960 -0.001 0.000 0.301 115 G HA3 0.211 4.170 3.960 -0.001 0.000 0.301 115 G C -0.601 174.305 174.900 0.010 0.000 1.240 115 G CA -0.147 44.956 45.100 0.005 0.000 0.970 115 G HN 0.415 nan 8.290 nan 0.000 0.574 116 V N 2.321 122.239 119.914 0.006 0.000 2.333 116 V HA 0.298 4.417 4.120 -0.001 0.000 0.274 116 V C 0.495 176.599 176.094 0.017 0.000 1.028 116 V CA -0.637 61.670 62.300 0.011 0.000 0.851 116 V CB 1.174 32.995 31.823 -0.004 0.000 1.000 116 V HN 0.276 nan 8.190 nan 0.000 0.456 117 L N 4.609 125.851 121.223 0.032 0.000 2.456 117 L HA 0.321 4.661 4.340 -0.001 0.000 0.272 117 L C 0.416 177.325 176.870 0.065 0.000 1.189 117 L CA 0.426 55.290 54.840 0.041 0.000 0.846 117 L CB 0.721 42.803 42.059 0.038 0.000 1.111 117 L HN 0.578 nan 8.230 nan 0.000 0.475 118 T N 0.958 115.564 114.554 0.087 0.000 3.038 118 T HA 0.336 4.686 4.350 -0.001 0.000 0.344 118 T C -0.084 174.735 174.700 0.199 0.000 1.054 118 T CA -0.639 61.569 62.100 0.179 0.000 1.092 118 T CB 1.118 70.056 68.868 0.117 0.000 1.031 118 T HN 0.769 nan 8.240 nan 0.000 0.482 119 T N 0.035 114.685 114.554 0.161 0.000 2.926 119 T HA 0.522 4.872 4.350 -0.001 0.000 0.289 119 T C 0.836 175.465 174.700 -0.119 0.000 1.054 119 T CA -0.866 61.249 62.100 0.026 0.000 1.015 119 T CB 1.591 70.455 68.868 -0.007 0.000 1.167 119 T HN 0.068 nan 8.240 nan 0.000 0.526 120 N N 0.584 119.207 118.700 -0.128 0.000 2.336 120 N HA 0.139 4.879 4.740 -0.001 0.000 0.177 120 N C 0.907 176.325 175.510 -0.154 0.000 1.018 120 N CA 1.138 54.073 53.050 -0.192 0.000 0.878 120 N CB 0.024 38.436 38.487 -0.125 0.000 0.997 120 N HN 0.963 nan 8.380 nan 0.000 0.433 121 T N -3.272 111.223 114.554 -0.099 0.000 2.887 121 T HA 0.332 4.682 4.350 -0.001 0.000 0.292 121 T C 0.733 175.393 174.700 -0.067 0.000 1.087 121 T CA -0.754 61.301 62.100 -0.076 0.000 1.009 121 T CB 2.520 71.356 68.868 -0.053 0.000 1.203 121 T HN -0.079 nan 8.240 nan 0.000 0.518 122 E N -0.191 119.973 120.200 -0.059 0.000 2.152 122 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 122 E C 1.766 178.340 176.600 -0.043 0.000 0.983 122 E CA 0.694 57.056 56.400 -0.063 0.000 0.818 122 E CB 0.054 29.724 29.700 -0.049 0.000 0.758 122 E HN 0.750 nan 8.360 nan 0.000 0.467 123 E N 1.046 121.227 120.200 -0.032 0.000 2.058 123 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 123 E C 1.918 178.505 176.600 -0.021 0.000 0.997 123 E CA 1.443 57.830 56.400 -0.022 0.000 0.801 123 E CB -0.078 29.611 29.700 -0.019 0.000 0.746 123 E HN 0.390 nan 8.360 nan 0.000 0.450 124 Q N -0.045 119.740 119.800 -0.025 0.000 2.112 124 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 124 Q C 2.233 178.224 176.000 -0.015 0.000 0.987 124 Q CA 1.882 57.673 55.803 -0.019 0.000 0.858 124 Q CB -0.253 28.471 28.738 -0.023 0.000 0.905 124 Q HN 0.377 nan 8.270 nan 0.000 0.420 125 A N 0.785 123.591 122.820 -0.023 0.000 1.877 125 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 125 A C 2.071 179.649 177.584 -0.010 0.000 1.186 125 A CA 1.101 53.127 52.037 -0.018 0.000 0.620 125 A CB -0.722 18.252 19.000 -0.042 0.000 0.822 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 L N -0.549 120.666 121.223 -0.014 0.000 2.079 126 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 126 L C 2.135 179.004 176.870 -0.002 0.000 1.081 126 L CA 1.608 56.445 54.840 -0.005 0.000 0.752 126 L CB -0.479 41.576 42.059 -0.006 0.000 0.896 126 L HN 0.354 nan 8.230 nan 0.000 0.433 127 D N -0.078 120.320 120.400 -0.004 0.000 2.347 127 D HA -0.100 4.540 4.640 -0.001 0.000 0.215 127 D C 1.772 178.073 176.300 0.001 0.000 0.976 127 D CA 0.784 54.783 54.000 -0.002 0.000 0.884 127 D CB 0.243 41.041 40.800 -0.004 0.000 0.915 127 D HN 0.099 nan 8.370 nan 0.000 0.526 128 R N -1.086 119.416 120.500 0.002 0.000 2.577 128 R HA 0.411 4.750 4.340 -0.001 0.000 0.344 128 R C 0.969 177.274 176.300 0.008 0.000 1.037 128 R CA 0.184 56.287 56.100 0.005 0.000 1.102 128 R CB 0.928 31.232 30.300 0.007 0.000 1.313 128 R HN -0.005 nan 8.270 nan 0.000 0.561 129 A N -0.393 122.432 122.820 0.009 0.000 2.140 129 A HA 0.340 4.660 4.320 -0.001 0.000 0.209 129 A C 1.207 178.798 177.584 0.012 0.000 1.181 129 A CA 0.690 52.735 52.037 0.013 0.000 0.824 129 A CB 0.434 19.443 19.000 0.015 0.000 0.879 129 A HN 0.302 nan 8.150 nan 0.000 0.480 130 G N -0.482 108.323 108.800 0.009 0.000 2.167 130 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.194 130 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.194 130 G C -0.052 174.853 174.900 0.008 0.000 1.027 130 G CA 0.051 45.155 45.100 0.008 0.000 0.717 130 G HN 0.373 nan 8.290 nan 0.000 0.501 131 L N -0.558 120.669 121.223 0.007 0.000 2.466 131 L HA 0.324 4.664 4.340 -0.001 0.000 0.257 131 L C -0.080 176.793 176.870 0.005 0.000 1.189 131 L CA -1.863 52.981 54.840 0.007 0.000 0.813 131 L CB 0.305 42.368 42.059 0.007 0.000 1.118 131 L HN -0.095 nan 8.230 nan 0.000 0.471 132 P HA -0.201 nan 4.420 nan 0.000 0.222 132 P C 0.662 177.964 177.300 0.003 0.000 1.157 132 P CA 1.633 64.735 63.100 0.003 0.000 0.905 132 P CB -0.030 31.672 31.700 0.003 0.000 0.792 133 T N -2.613 111.943 114.554 0.002 0.000 3.248 133 T HA 0.257 4.606 4.350 -0.001 0.000 0.271 133 T C 0.402 175.102 174.700 0.001 0.000 1.005 133 T CA -0.282 61.819 62.100 0.001 0.000 0.902 133 T CB -0.148 68.720 68.868 0.001 0.000 1.102 133 T HN -0.063 nan 8.240 nan 0.000 0.548 134 S N 1.273 116.974 115.700 0.002 0.000 2.601 134 S HA 0.564 5.034 4.470 -0.001 0.000 0.271 134 S C 1.646 176.247 174.600 0.002 0.000 1.305 134 S CA -0.493 57.708 58.200 0.002 0.000 1.022 134 S CB 1.213 64.415 63.200 0.003 0.000 0.940 134 S HN 0.482 nan 8.310 nan 0.000 0.525 135 A N 1.418 124.239 122.820 0.001 0.000 2.016 135 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 135 A C 0.749 178.334 177.584 0.002 0.000 1.162 135 A CA 1.029 53.067 52.037 0.001 0.000 0.662 135 A CB -0.303 18.697 19.000 0.000 0.000 0.812 135 A HN 0.897 nan 8.150 nan 0.000 0.450 136 E N -2.306 117.896 120.200 0.003 0.000 2.449 136 E HA 0.511 4.860 4.350 -0.001 0.000 0.278 136 E C -1.924 174.679 176.600 0.005 0.000 1.059 136 E CA -0.854 55.549 56.400 0.004 0.000 0.854 136 E CB 0.775 30.477 29.700 0.004 0.000 1.465 136 E HN -0.130 nan 8.360 nan 0.000 0.462 137 D N 0.027 120.430 120.400 0.006 0.000 2.358 137 D HA 0.208 4.848 4.640 -0.001 0.000 0.253 137 D C -0.078 176.226 176.300 0.007 0.000 1.288 137 D CA -0.465 53.539 54.000 0.007 0.000 0.950 137 D CB 1.168 41.972 40.800 0.007 0.000 1.197 137 D HN 0.435 nan 8.370 nan 0.000 0.550 138 K N 1.393 121.798 120.400 0.009 0.000 2.147 138 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 138 K C 1.726 178.331 176.600 0.009 0.000 1.049 138 K CA 0.938 57.230 56.287 0.009 0.000 0.936 138 K CB -0.035 32.472 32.500 0.011 0.000 0.722 138 K HN 0.501 nan 8.250 nan 0.000 0.446 139 G N 1.041 109.847 108.800 0.010 0.000 2.422 139 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 139 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 139 G C 1.649 176.553 174.900 0.007 0.000 1.146 139 G CA 1.064 46.170 45.100 0.009 0.000 0.769 139 G HN 0.369 nan 8.290 nan 0.000 0.547 140 A N 0.320 123.144 122.820 0.007 0.000 1.872 140 A HA 0.016 4.336 4.320 -0.001 0.000 0.214 140 A C 2.311 179.897 177.584 0.004 0.000 1.187 140 A CA 1.711 53.752 52.037 0.005 0.000 0.614 140 A CB -0.420 18.583 19.000 0.005 0.000 0.826 140 A HN 0.404 nan 8.150 nan 0.000 0.442 141 Q N -0.433 119.369 119.800 0.004 0.000 2.061 141 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 141 Q C 2.423 178.425 176.000 0.003 0.000 0.984 141 Q CA 1.615 57.420 55.803 0.003 0.000 0.846 141 Q CB -0.430 28.310 28.738 0.004 0.000 0.902 141 Q HN 0.680 nan 8.270 nan 0.000 0.421 142 A N 0.437 123.259 122.820 0.003 0.000 1.902 142 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 142 A C 2.246 179.831 177.584 0.001 0.000 1.181 142 A CA 1.950 53.988 52.037 0.002 0.000 0.623 142 A CB -0.869 18.132 19.000 0.001 0.000 0.818 142 A HN 0.352 nan 8.150 nan 0.000 0.443 143 T N -0.333 114.222 114.554 0.002 0.000 2.777 143 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 143 T C 1.847 176.548 174.700 0.003 0.000 1.040 143 T CA 1.450 63.551 62.100 0.002 0.000 1.141 143 T CB -0.412 68.458 68.868 0.003 0.000 0.868 143 T HN 0.159 nan 8.240 nan 0.000 0.444 144 V N 1.788 121.704 119.914 0.003 0.000 2.490 144 V HA -0.162 3.957 4.120 -0.001 0.000 0.250 144 V C 2.864 178.959 176.094 0.002 0.000 1.061 144 V CA 1.593 63.895 62.300 0.003 0.000 1.064 144 V CB -1.204 30.620 31.823 0.003 0.000 0.670 144 V HN 0.529 nan 8.190 nan 0.000 0.461 145 A N 0.010 122.832 122.820 0.002 0.000 1.898 145 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 145 A C 2.439 180.024 177.584 0.002 0.000 1.181 145 A CA 1.900 53.938 52.037 0.002 0.000 0.620 145 A CB -0.730 18.270 19.000 0.001 0.000 0.819 145 A HN 0.539 nan 8.150 nan 0.000 0.442 146 A N -0.005 122.816 122.820 0.002 0.000 1.858 146 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 146 A C 2.167 179.754 177.584 0.005 0.000 1.190 146 A CA 1.537 53.576 52.037 0.003 0.000 0.617 146 A CB -0.736 18.266 19.000 0.002 0.000 0.827 146 A HN 0.464 nan 8.150 nan 0.000 0.443 147 L N -0.789 120.438 121.223 0.005 0.000 2.083 147 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 147 L C 3.053 179.925 176.870 0.003 0.000 1.083 147 L CA 1.085 55.928 54.840 0.005 0.000 0.752 147 L CB -0.607 41.455 42.059 0.005 0.000 0.899 147 L HN 0.451 nan 8.230 nan 0.000 0.433 148 A N -0.235 122.586 122.820 0.002 0.000 1.898 148 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 148 A C 2.363 179.947 177.584 0.001 0.000 1.181 148 A CA 2.082 54.120 52.037 0.001 0.000 0.620 148 A CB -0.808 18.193 19.000 0.001 0.000 0.819 148 A HN 0.388 nan 8.150 nan 0.000 0.442 149 T N 0.379 114.934 114.554 0.003 0.000 2.867 149 T HA 0.048 4.398 4.350 -0.001 0.000 0.268 149 T C 2.165 176.867 174.700 0.004 0.000 1.057 149 T CA 1.293 63.395 62.100 0.004 0.000 1.136 149 T CB -0.365 68.505 68.868 0.004 0.000 0.874 149 T HN 0.561 nan 8.240 nan 0.000 0.466 150 A N 1.336 124.158 122.820 0.005 0.000 1.902 150 A HA 0.054 4.373 4.320 -0.001 0.000 0.217 150 A C 2.287 179.869 177.584 -0.003 0.000 1.181 150 A CA 1.089 53.129 52.037 0.005 0.000 0.623 150 A CB -0.829 18.176 19.000 0.009 0.000 0.818 150 A HN 0.455 nan 8.150 nan 0.000 0.443 151 L N -0.870 120.350 121.223 -0.006 0.000 2.046 151 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 151 L C 2.817 179.678 176.870 -0.016 0.000 1.077 151 L CA 1.730 56.561 54.840 -0.016 0.000 0.747 151 L CB -0.719 41.332 42.059 -0.014 0.000 0.896 151 L HN 0.341 nan 8.230 nan 0.000 0.432 152 T N 0.133 114.684 114.554 -0.005 0.000 2.708 152 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 152 T C 1.938 176.644 174.700 0.009 0.000 1.037 152 T CA 1.270 63.372 62.100 0.003 0.000 1.146 152 T CB -0.255 68.617 68.868 0.006 0.000 0.865 152 T HN 0.178 nan 8.240 nan 0.000 0.435 153 L N 0.531 121.759 121.223 0.009 0.000 2.083 153 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 153 L C 2.767 179.648 176.870 0.018 0.000 1.083 153 L CA 1.250 56.099 54.840 0.016 0.000 0.752 153 L CB -0.436 41.631 42.059 0.013 0.000 0.899 153 L HN 0.149 nan 8.230 nan 0.000 0.433 154 R N 0.418 120.916 120.500 -0.003 0.000 2.091 154 R HA -0.234 4.105 4.340 -0.001 0.000 0.238 154 R C 2.169 178.438 176.300 -0.051 0.000 1.136 154 R CA 1.674 57.755 56.100 -0.031 0.000 0.959 154 R CB -0.096 30.167 30.300 -0.061 0.000 0.856 154 R HN 0.201 nan 8.270 nan 0.000 0.437 155 E N -0.090 120.090 120.200 -0.032 0.000 2.076 155 E HA -0.044 4.306 4.350 -0.001 0.000 0.190 155 E C 1.851 178.571 176.600 0.200 0.000 0.979 155 E CA 1.118 57.529 56.400 0.017 0.000 0.807 155 E CB -0.099 29.610 29.700 0.015 0.000 0.761 155 E HN 0.381 nan 8.360 nan 0.000 0.454 156 L N 0.128 121.416 121.223 0.108 0.000 2.046 156 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 156 L C 1.554 178.487 176.870 0.105 0.000 1.077 156 L CA 0.930 55.825 54.840 0.092 0.000 0.747 156 L CB -0.297 41.791 42.059 0.049 0.000 0.896 156 L HN -0.012 nan 8.230 nan 0.000 0.432 157 R N -0.028 120.542 120.500 0.117 0.000 2.840 157 R HA 0.324 4.664 4.340 -0.001 0.000 0.282 157 R C 0.286 176.682 176.300 0.159 0.000 1.133 157 R CA -0.098 56.064 56.100 0.104 0.000 1.208 157 R CB 0.122 30.467 30.300 0.075 0.000 1.160 157 R HN 0.116 nan 8.270 nan 0.000 0.576 158 A N 2.432 125.304 122.820 0.088 0.000 2.505 158 A HA 0.101 4.420 4.320 -0.001 0.000 0.271 158 A C -0.285 177.372 177.584 0.122 0.000 1.112 158 A CA 0.248 52.313 52.037 0.047 0.000 0.781 158 A CB -0.542 18.472 19.000 0.022 0.000 1.059 158 A HN 0.818 nan 8.150 nan 0.000 0.508 159 H N 0.215 119.285 119.070 -0.000 0.000 2.990 159 H HA 0.702 5.257 4.556 -0.001 0.000 0.343 159 H C -0.685 174.643 175.328 -0.000 0.000 1.270 159 H CA -0.197 55.851 56.048 -0.000 0.000 1.118 159 H CB 0.940 30.702 29.762 0.000 0.000 1.861 159 H HN 0.490 nan 8.280 nan 0.000 0.544 160 S N 0.000 115.762 115.700 0.103 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.221 58.200 0.036 0.000 1.107 160 S CB 0.000 63.229 63.200 0.048 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517