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_D 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 0.000 176.300 176.300 -0.001 0.000 2.045 14 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 15 A N 0.374 123.194 122.820 0.001 0.000 2.683 15 A HA 0.273 4.593 4.320 -0.001 0.000 0.207 15 A C 0.883 178.470 177.584 0.004 0.000 0.945 15 A CA 0.691 52.730 52.037 0.003 0.000 1.233 15 A CB -0.457 18.548 19.000 0.008 0.000 1.227 15 A HN 0.321 nan 8.150 nan 0.000 0.470 16 S N -0.403 115.298 115.700 0.001 0.000 2.469 16 S HA -0.009 4.460 4.470 -0.001 0.000 0.238 16 S C 1.621 176.221 174.600 0.000 0.000 0.998 16 S CA 2.103 60.304 58.200 0.001 0.000 0.957 16 S CB -0.148 63.051 63.200 -0.002 0.000 0.764 16 S HN 1.017 nan 8.310 nan 0.000 0.514 17 G N 0.658 109.457 108.800 -0.002 0.000 2.887 17 G HA2 0.286 4.245 3.960 -0.001 0.000 0.211 17 G HA3 0.286 4.245 3.960 -0.001 0.000 0.211 17 G C 0.396 175.296 174.900 -0.000 0.000 1.152 17 G CA 0.405 45.502 45.100 -0.004 0.000 0.769 17 G HN 0.633 nan 8.290 nan 0.000 0.541 18 V N -1.160 118.758 119.914 0.008 0.000 2.686 18 V HA 0.579 4.698 4.120 -0.001 0.000 0.295 18 V C -0.327 175.784 176.094 0.027 0.000 1.055 18 V CA -1.265 61.045 62.300 0.017 0.000 1.050 18 V CB 0.933 32.770 31.823 0.023 0.000 0.984 18 V HN 0.203 nan 8.190 nan 0.000 0.482 19 R N 4.123 124.644 120.500 0.035 0.000 2.215 19 R HA 0.620 4.959 4.340 -0.001 0.000 0.337 19 R C -0.869 175.549 176.300 0.197 0.000 1.010 19 R CA -0.565 55.570 56.100 0.059 0.000 0.871 19 R CB 1.276 31.536 30.300 -0.067 0.000 1.134 19 R HN 0.742 nan 8.270 nan 0.000 0.477 20 L N 2.247 123.594 121.223 0.206 0.000 2.322 20 L HA 0.713 5.053 4.340 -0.001 0.000 0.279 20 L C -0.749 176.186 176.870 0.108 0.000 1.036 20 L CA -0.286 54.644 54.840 0.150 0.000 0.807 20 L CB 1.703 43.802 42.059 0.067 0.000 1.226 20 L HN 0.738 nan 8.230 nan 0.000 0.433 21 A N 5.652 128.403 122.820 -0.115 0.000 2.414 21 A HA 0.851 5.171 4.320 -0.001 0.000 0.306 21 A C -1.217 176.274 177.584 -0.154 0.000 1.054 21 A CA -0.475 51.369 52.037 -0.322 0.000 0.724 21 A CB 1.058 19.567 19.000 -0.819 0.000 1.267 21 A HN 0.620 nan 8.150 nan 0.000 0.418 22 I N 1.669 122.171 120.570 -0.113 0.000 2.478 22 I HA 0.481 4.651 4.170 -0.001 0.000 0.287 22 I C -0.814 175.273 176.117 -0.049 0.000 1.042 22 I CA -0.930 60.335 61.300 -0.059 0.000 1.067 22 I CB 2.018 40.001 38.000 -0.028 0.000 1.233 22 I HN 0.380 nan 8.210 nan 0.000 0.431 23 V N 6.126 126.019 119.914 -0.036 0.000 2.409 23 V HA 0.897 5.016 4.120 -0.001 0.000 0.291 23 V C -0.548 175.546 176.094 0.001 0.000 1.020 23 V CA -0.070 62.219 62.300 -0.019 0.000 0.848 23 V CB 1.464 33.273 31.823 -0.023 0.000 0.990 23 V HN 0.837 nan 8.190 nan 0.000 0.430 24 A N 4.967 127.795 122.820 0.013 0.000 2.374 24 A HA 0.853 5.172 4.320 -0.001 0.000 0.305 24 A C -0.087 177.525 177.584 0.047 0.000 1.053 24 A CA -0.110 51.945 52.037 0.030 0.000 0.726 24 A CB 1.861 20.879 19.000 0.029 0.000 1.229 24 A HN 1.384 nan 8.150 nan 0.000 0.431 25 S N 1.224 116.965 115.700 0.068 0.000 2.632 25 S HA 0.495 4.964 4.470 -0.001 0.000 0.267 25 S C 0.617 175.290 174.600 0.121 0.000 1.276 25 S CA 0.253 58.514 58.200 0.101 0.000 0.998 25 S CB 1.362 64.635 63.200 0.122 0.000 0.953 25 S HN 0.682 nan 8.310 nan 0.000 0.547 26 S N -0.841 114.941 115.700 0.138 0.000 2.497 26 S HA 0.153 4.622 4.470 -0.001 0.000 0.221 26 S C -0.114 174.547 174.600 0.101 0.000 1.037 26 S CA -0.602 57.653 58.200 0.093 0.000 0.920 26 S CB -0.373 62.849 63.200 0.036 0.000 0.800 26 S HN 0.745 nan 8.310 nan 0.000 0.505 27 W N 5.031 126.315 121.300 -0.025 0.000 2.493 27 W HA -0.025 4.635 4.660 -0.000 0.000 0.337 27 W C 0.294 176.771 176.519 -0.071 0.000 1.234 27 W CA 1.243 58.513 57.345 -0.124 0.000 1.286 27 W CB -0.317 29.090 29.460 -0.088 0.000 1.188 27 W HN 0.418 nan 8.180 nan 0.000 0.564 28 H N 2.081 121.264 119.070 0.188 0.000 2.905 28 H HA -0.160 4.395 4.556 -0.001 0.000 0.331 28 H C 1.123 176.496 175.328 0.076 0.000 1.078 28 H CA 0.637 56.761 56.048 0.126 0.000 1.084 28 H CB -1.405 28.466 29.762 0.182 0.000 1.617 28 H HN 0.828 nan 8.280 nan 0.000 0.383 29 G N 1.788 110.636 108.800 0.080 0.000 2.402 29 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 29 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 29 G C 1.577 176.512 174.900 0.058 0.000 1.162 29 G CA 0.838 45.968 45.100 0.049 0.000 0.777 29 G HN 0.499 nan 8.290 nan 0.000 0.539 30 K N 0.329 120.765 120.400 0.060 0.000 2.009 30 K HA -0.086 4.234 4.320 -0.001 0.000 0.210 30 K C 2.499 179.131 176.600 0.053 0.000 1.049 30 K CA 1.435 57.751 56.287 0.048 0.000 0.929 30 K CB -0.336 32.190 32.500 0.044 0.000 0.714 30 K HN 0.374 nan 8.250 nan 0.000 0.440 31 I N 1.012 121.626 120.570 0.073 0.000 2.286 31 I HA -0.329 3.840 4.170 -0.001 0.000 0.248 31 I C 2.886 179.041 176.117 0.063 0.000 1.115 31 I CA 0.924 62.262 61.300 0.063 0.000 1.392 31 I CB -0.475 37.565 38.000 0.066 0.000 1.065 31 I HN 0.441 nan 8.210 nan 0.000 0.418 32 C N 1.617 120.967 119.300 0.082 0.000 2.398 32 C HA -0.230 4.229 4.460 -0.001 0.000 0.276 32 C C 2.505 177.523 174.990 0.047 0.000 1.222 32 C CA 1.710 60.770 59.018 0.071 0.000 1.746 32 C CB -1.030 26.760 27.740 0.083 0.000 2.039 32 C HN 0.497 nan 8.230 nan 0.000 0.470 33 D N 0.749 121.174 120.400 0.041 0.000 2.123 33 D HA -0.077 4.563 4.640 -0.001 0.000 0.196 33 D C 2.455 178.770 176.300 0.025 0.000 0.992 33 D CA 1.843 55.860 54.000 0.028 0.000 0.833 33 D CB -0.642 40.173 40.800 0.024 0.000 0.954 33 D HN 0.666 nan 8.370 nan 0.000 0.455 34 A N 0.849 123.685 122.820 0.027 0.000 1.858 34 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 34 A C 2.435 180.032 177.584 0.021 0.000 1.190 34 A CA 1.040 53.090 52.037 0.022 0.000 0.617 34 A CB -0.931 18.082 19.000 0.022 0.000 0.827 34 A HN 0.200 nan 8.150 nan 0.000 0.443 35 L N -1.217 120.022 121.223 0.026 0.000 2.013 35 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 35 L C 2.602 179.484 176.870 0.020 0.000 1.073 35 L CA 1.489 56.343 54.840 0.024 0.000 0.753 35 L CB -0.611 41.466 42.059 0.031 0.000 0.890 35 L HN 0.435 nan 8.230 nan 0.000 0.432 36 L N 0.087 121.324 121.223 0.022 0.000 2.083 36 L HA -0.237 4.103 4.340 -0.001 0.000 0.209 36 L C 2.072 178.950 176.870 0.014 0.000 1.083 36 L CA 1.840 56.691 54.840 0.018 0.000 0.752 36 L CB -0.528 41.543 42.059 0.019 0.000 0.899 36 L HN 0.234 nan 8.230 nan 0.000 0.433 37 D N -1.101 119.308 120.400 0.015 0.000 2.117 37 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 37 D C 2.159 178.466 176.300 0.011 0.000 0.982 37 D CA 1.300 55.307 54.000 0.012 0.000 0.828 37 D CB -0.296 40.511 40.800 0.013 0.000 0.967 37 D HN 0.358 nan 8.370 nan 0.000 0.464 38 G N 0.185 108.992 108.800 0.012 0.000 2.418 38 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 38 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 38 G C 1.736 176.641 174.900 0.010 0.000 1.158 38 G CA 1.225 46.331 45.100 0.010 0.000 0.771 38 G HN 0.422 nan 8.290 nan 0.000 0.545 39 A N 0.569 123.395 122.820 0.010 0.000 1.883 39 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 39 A C 2.359 179.948 177.584 0.009 0.000 1.186 39 A CA 1.853 53.896 52.037 0.009 0.000 0.624 39 A CB -0.494 18.511 19.000 0.008 0.000 0.822 39 A HN 0.331 nan 8.150 nan 0.000 0.444 40 R N -0.394 120.111 120.500 0.009 0.000 2.096 40 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 40 R C 2.205 178.511 176.300 0.010 0.000 1.127 40 R CA 1.684 57.790 56.100 0.010 0.000 0.968 40 R CB -0.193 30.113 30.300 0.010 0.000 0.861 40 R HN 0.547 nan 8.270 nan 0.000 0.440 41 K N -0.311 120.095 120.400 0.009 0.000 2.002 41 K HA -0.106 4.213 4.320 -0.001 0.000 0.209 41 K C 2.011 178.615 176.600 0.008 0.000 1.048 41 K CA 1.549 57.841 56.287 0.008 0.000 0.930 41 K CB -0.140 32.365 32.500 0.008 0.000 0.714 41 K HN 0.015 nan 8.250 nan 0.000 0.438 42 V N 1.553 121.472 119.914 0.008 0.000 2.332 42 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 42 V C 2.378 178.478 176.094 0.009 0.000 1.055 42 V CA 2.095 64.400 62.300 0.008 0.000 1.038 42 V CB -0.780 31.047 31.823 0.008 0.000 0.651 42 V HN 0.389 nan 8.190 nan 0.000 0.450 43 A N -0.000 122.826 122.820 0.010 0.000 1.883 43 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 43 A C 2.431 180.022 177.584 0.012 0.000 1.186 43 A CA 2.346 54.390 52.037 0.013 0.000 0.624 43 A CB -0.864 18.144 19.000 0.014 0.000 0.822 43 A HN 0.597 nan 8.150 nan 0.000 0.444 44 A N -0.642 122.184 122.820 0.010 0.000 1.930 44 A HA 0.162 4.481 4.320 -0.001 0.000 0.217 44 A C 2.422 180.010 177.584 0.008 0.000 1.175 44 A CA 1.839 53.882 52.037 0.009 0.000 0.627 44 A CB -1.391 17.614 19.000 0.008 0.000 0.815 44 A HN 0.772 nan 8.150 nan 0.000 0.443 45 G N -1.066 107.738 108.800 0.007 0.000 2.442 45 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 45 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 45 G C 1.326 176.229 174.900 0.006 0.000 1.141 45 G CA 1.352 46.455 45.100 0.006 0.000 0.763 45 G HN 0.518 nan 8.290 nan 0.000 0.554 46 C N 0.639 119.943 119.300 0.007 0.000 2.613 46 C HA 0.501 4.961 4.460 -0.001 0.000 0.273 46 C C 2.099 177.093 174.990 0.006 0.000 1.304 46 C CA 0.092 59.114 59.018 0.007 0.000 1.702 46 C CB -1.102 26.643 27.740 0.008 0.000 1.792 46 C HN 0.849 nan 8.230 nan 0.000 0.588 47 G N 0.487 109.291 108.800 0.007 0.000 2.157 47 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.239 47 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.239 47 G C -0.066 174.839 174.900 0.008 0.000 0.982 47 G CA -0.290 44.814 45.100 0.006 0.000 0.650 47 G HN 0.511 nan 8.290 nan 0.000 0.527 48 L N 1.139 122.369 121.223 0.011 0.000 2.287 48 L HA 0.440 4.779 4.340 -0.001 0.000 0.280 48 L C 0.645 177.525 176.870 0.016 0.000 1.055 48 L CA -0.846 54.003 54.840 0.016 0.000 0.863 48 L CB 1.127 43.199 42.059 0.021 0.000 1.245 48 L HN -0.092 nan 8.230 nan 0.000 0.432 49 D N 0.655 121.064 120.400 0.014 0.000 2.289 49 D HA -0.021 4.618 4.640 -0.001 0.000 0.207 49 D C 0.045 176.355 176.300 0.016 0.000 0.966 49 D CA 1.155 55.163 54.000 0.013 0.000 0.868 49 D CB 0.481 41.287 40.800 0.010 0.000 0.943 49 D HN 0.400 nan 8.370 nan 0.000 0.514 50 D N 0.754 121.167 120.400 0.021 0.000 2.364 50 D HA 0.178 4.817 4.640 -0.001 0.000 0.251 50 D C -2.250 174.073 176.300 0.038 0.000 1.282 50 D CA -1.018 52.997 54.000 0.025 0.000 0.927 50 D CB 1.881 42.694 40.800 0.022 0.000 1.267 50 D HN 0.042 nan 8.370 nan 0.000 0.531 51 P HA 0.267 nan 4.420 nan 0.000 0.276 51 P C -0.215 177.115 177.300 0.050 0.000 1.252 51 P CA -0.344 62.787 63.100 0.053 0.000 0.802 51 P CB 0.881 32.600 31.700 0.032 0.000 1.035 52 T N 0.768 115.361 114.554 0.066 0.000 2.752 52 T HA 0.265 4.614 4.350 -0.001 0.000 0.295 52 T C 0.147 174.831 174.700 -0.028 0.000 0.923 52 T CA -0.170 61.950 62.100 0.034 0.000 1.112 52 T CB -0.021 68.881 68.868 0.057 0.000 0.884 52 T HN 0.119 nan 8.240 nan 0.000 0.525 53 V N 4.917 124.826 119.914 -0.008 0.000 2.417 53 V HA 0.561 4.681 4.120 -0.001 0.000 0.291 53 V C -0.136 175.952 176.094 -0.010 0.000 1.024 53 V CA -0.715 61.577 62.300 -0.013 0.000 0.861 53 V CB 1.766 33.589 31.823 -0.000 0.000 0.985 53 V HN 0.650 nan 8.190 nan 0.000 0.436 54 V N 5.318 125.223 119.914 -0.015 0.000 2.638 54 V HA 0.624 4.743 4.120 -0.001 0.000 0.306 54 V C -0.398 175.697 176.094 0.002 0.000 1.052 54 V CA -0.895 61.401 62.300 -0.007 0.000 0.885 54 V CB 2.344 34.158 31.823 -0.014 0.000 0.999 54 V HN 0.764 nan 8.190 nan 0.000 0.424 55 R N 2.607 123.113 120.500 0.010 0.000 2.532 55 R HA 0.803 5.142 4.340 -0.001 0.000 0.295 55 R C -0.575 175.739 176.300 0.025 0.000 0.968 55 R CA -0.415 55.697 56.100 0.019 0.000 0.916 55 R CB 2.059 32.370 30.300 0.019 0.000 1.124 55 R HN 0.679 nan 8.270 nan 0.000 0.463 56 V N -0.328 119.608 119.914 0.037 0.000 3.126 56 V HA 0.389 4.509 4.120 -0.001 0.000 0.314 56 V C 0.944 177.082 176.094 0.073 0.000 1.138 56 V CA -1.006 61.323 62.300 0.047 0.000 1.034 56 V CB 1.929 33.778 31.823 0.043 0.000 1.075 56 V HN 0.540 nan 8.190 nan 0.000 0.442 57 L N 0.705 121.982 121.223 0.089 0.000 2.162 57 L HA 0.470 4.810 4.340 -0.001 0.000 0.205 57 L C 0.786 177.809 176.870 0.255 0.000 1.086 57 L CA 2.161 57.082 54.840 0.135 0.000 0.778 57 L CB 0.098 42.225 42.059 0.114 0.000 0.928 57 L HN 1.040 nan 8.230 nan 0.000 0.446 58 G N -3.184 105.725 108.800 0.181 0.000 2.694 58 G HA2 0.471 4.430 3.960 -0.001 0.000 0.290 58 G HA3 0.471 4.430 3.960 -0.001 0.000 0.290 58 G C 0.420 175.354 174.900 0.056 0.000 1.386 58 G CA 0.114 45.300 45.100 0.143 0.000 0.872 58 G HN 0.117 nan 8.290 nan 0.000 0.475 59 A N -0.039 122.780 122.820 -0.001 0.000 1.933 59 A HA 0.049 4.368 4.320 -0.001 0.000 0.218 59 A C 2.207 179.779 177.584 -0.021 0.000 1.175 59 A CA 1.252 53.282 52.037 -0.011 0.000 0.628 59 A CB -0.484 18.492 19.000 -0.040 0.000 0.814 59 A HN 0.597 nan 8.150 nan 0.000 0.444 60 I N -0.556 119.995 120.570 -0.031 0.000 2.454 60 I HA -0.218 3.952 4.170 -0.001 0.000 0.254 60 I C 1.915 178.027 176.117 -0.007 0.000 1.156 60 I CA 1.370 62.654 61.300 -0.027 0.000 1.433 60 I CB -0.253 37.730 38.000 -0.028 0.000 1.082 60 I HN 0.294 nan 8.210 nan 0.000 0.432 61 E N 0.467 120.672 120.200 0.008 0.000 2.481 61 E HA 0.009 4.359 4.350 -0.001 0.000 0.195 61 E C 1.941 178.548 176.600 0.011 0.000 1.047 61 E CA 0.280 56.689 56.400 0.015 0.000 0.867 61 E CB -0.008 29.711 29.700 0.031 0.000 0.858 61 E HN 0.460 nan 8.360 nan 0.000 0.513 62 I N 1.054 121.628 120.570 0.006 0.000 2.142 62 I HA -0.189 3.980 4.170 -0.001 0.000 0.240 62 I C -0.757 175.358 176.117 -0.003 0.000 1.078 62 I CA 1.043 62.344 61.300 0.003 0.000 1.343 62 I CB -1.261 36.740 38.000 0.001 0.000 1.046 62 I HN 0.105 nan 8.210 nan 0.000 0.405 63 P HA -0.179 nan 4.420 nan 0.000 0.216 63 P C 1.990 179.288 177.300 -0.004 0.000 1.153 63 P CA 1.227 64.322 63.100 -0.008 0.000 0.858 63 P CB -0.022 31.671 31.700 -0.011 0.000 0.789 64 V N -0.580 119.333 119.914 -0.002 0.000 2.594 64 V HA -0.155 3.964 4.120 -0.001 0.000 0.253 64 V C 2.058 178.153 176.094 0.002 0.000 1.069 64 V CA 1.675 63.976 62.300 0.001 0.000 1.082 64 V CB -0.664 31.160 31.823 0.003 0.000 0.680 64 V HN -0.083 nan 8.190 nan 0.000 0.469 65 V N -0.131 119.784 119.914 0.001 0.000 2.788 65 V HA 0.025 4.145 4.120 -0.001 0.000 0.251 65 V C 2.615 178.704 176.094 -0.008 0.000 1.068 65 V CA 1.363 63.663 62.300 -0.001 0.000 1.090 65 V CB -0.477 31.346 31.823 -0.000 0.000 0.710 65 V HN 0.578 nan 8.190 nan 0.000 0.467 66 A N -0.505 122.309 122.820 -0.010 0.000 1.930 66 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 66 A C 2.219 179.800 177.584 -0.005 0.000 1.175 66 A CA 1.834 53.862 52.037 -0.015 0.000 0.627 66 A CB -0.449 18.543 19.000 -0.014 0.000 0.815 66 A HN 0.557 nan 8.150 nan 0.000 0.443 67 Q N -0.612 119.189 119.800 0.001 0.000 2.061 67 Q HA -0.279 4.061 4.340 -0.001 0.000 0.204 67 Q C 2.030 178.039 176.000 0.015 0.000 0.984 67 Q CA 2.085 57.893 55.803 0.007 0.000 0.846 67 Q CB -0.143 28.599 28.738 0.006 0.000 0.902 67 Q HN 0.643 nan 8.270 nan 0.000 0.421 68 E N 0.355 120.564 120.200 0.014 0.000 2.072 68 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 68 E C 1.941 178.564 176.600 0.038 0.000 0.985 68 E CA 1.140 57.554 56.400 0.023 0.000 0.801 68 E CB -0.288 29.423 29.700 0.019 0.000 0.750 68 E HN 0.449 nan 8.360 nan 0.000 0.452 69 L N -0.196 121.041 121.223 0.022 0.000 2.201 69 L HA -0.073 4.266 4.340 -0.001 0.000 0.212 69 L C 2.332 179.257 176.870 0.092 0.000 1.105 69 L CA 0.906 55.761 54.840 0.025 0.000 0.775 69 L CB -0.451 41.552 42.059 -0.094 0.000 0.913 69 L HN 0.181 nan 8.230 nan 0.000 0.440 70 A N 0.855 123.709 122.820 0.056 0.000 2.121 70 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 70 A C 2.170 179.799 177.584 0.075 0.000 1.154 70 A CA 0.877 52.953 52.037 0.066 0.000 0.679 70 A CB -0.463 18.558 19.000 0.035 0.000 0.795 70 A HN 0.539 nan 8.150 nan 0.000 0.458 71 R N -0.939 119.603 120.500 0.071 0.000 2.319 71 R HA 0.143 4.482 4.340 -0.001 0.000 0.204 71 R C 0.617 176.946 176.300 0.047 0.000 0.954 71 R CA 0.892 57.023 56.100 0.050 0.000 1.066 71 R CB -0.279 30.041 30.300 0.034 0.000 0.991 71 R HN 0.394 nan 8.270 nan 0.000 0.486 72 N N -0.111 118.639 118.700 0.083 0.000 2.110 72 N HA 0.041 4.780 4.740 -0.001 0.000 0.230 72 N C -1.303 174.097 175.510 -0.184 0.000 1.353 72 N CA -0.028 53.014 53.050 -0.013 0.000 0.807 72 N CB 0.715 39.200 38.487 -0.003 0.000 1.244 72 N HN 0.215 nan 8.380 nan 0.000 0.504 73 H N -0.836 118.237 119.070 0.006 0.000 2.980 73 H HA 0.342 4.896 4.556 -0.002 0.000 0.367 73 H C -0.162 175.170 175.328 0.006 0.000 1.206 73 H CA -0.529 55.522 56.048 0.006 0.000 1.126 73 H CB 1.531 31.297 29.762 0.006 0.000 1.838 73 H HN -0.128 nan 8.280 nan 0.000 0.552 74 D N 0.357 120.830 120.400 0.122 0.000 2.346 74 D HA 0.279 4.919 4.640 -0.001 0.000 0.206 74 D C -0.045 176.296 176.300 0.069 0.000 1.001 74 D CA 0.604 54.646 54.000 0.071 0.000 0.871 74 D CB 0.747 41.574 40.800 0.044 0.000 0.943 74 D HN 0.479 nan 8.370 nan 0.000 0.518 75 A N 0.303 123.176 122.820 0.088 0.000 2.566 75 A HA 0.531 4.851 4.320 -0.001 0.000 0.297 75 A C -1.262 176.338 177.584 0.027 0.000 1.059 75 A CA -0.587 51.480 52.037 0.049 0.000 0.691 75 A CB 1.628 20.650 19.000 0.037 0.000 1.282 75 A HN -0.106 nan 8.150 nan 0.000 0.401 76 V N 1.520 121.435 119.914 0.002 0.000 2.588 76 V HA 0.626 4.746 4.120 -0.001 0.000 0.304 76 V C -0.461 175.620 176.094 -0.021 0.000 1.042 76 V CA -0.696 61.585 62.300 -0.032 0.000 0.877 76 V CB 1.687 33.487 31.823 -0.039 0.000 0.996 76 V HN 0.739 nan 8.190 nan 0.000 0.425 77 V N 3.457 123.354 119.914 -0.028 0.000 2.384 77 V HA 0.787 4.907 4.120 -0.001 0.000 0.287 77 V C 0.370 176.455 176.094 -0.016 0.000 1.020 77 V CA -0.459 61.832 62.300 -0.015 0.000 0.850 77 V CB 1.672 33.490 31.823 -0.009 0.000 0.987 77 V HN 1.029 nan 8.190 nan 0.000 0.436 78 A N 6.669 129.484 122.820 -0.008 0.000 2.276 78 A HA 0.901 5.221 4.320 -0.001 0.000 0.316 78 A C -0.830 176.757 177.584 0.005 0.000 1.229 78 A CA -0.431 51.604 52.037 -0.004 0.000 0.851 78 A CB 0.561 19.558 19.000 -0.005 0.000 1.165 78 A HN 0.800 nan 8.150 nan 0.000 0.513 79 L N 2.203 123.433 121.223 0.013 0.000 2.386 79 L HA 0.873 5.212 4.340 -0.001 0.000 0.271 79 L C 0.416 177.310 176.870 0.039 0.000 0.993 79 L CA -0.424 54.431 54.840 0.024 0.000 0.819 79 L CB 2.507 44.580 42.059 0.024 0.000 1.294 79 L HN 0.982 nan 8.230 nan 0.000 0.414 80 G N 1.152 109.981 108.800 0.049 0.000 2.356 80 G HA2 0.525 4.485 3.960 -0.001 0.000 0.294 80 G HA3 0.525 4.485 3.960 -0.001 0.000 0.294 80 G C -1.841 173.107 174.900 0.080 0.000 1.423 80 G CA -0.418 44.727 45.100 0.076 0.000 0.806 80 G HN 0.542 nan 8.290 nan 0.000 0.527 81 V N -2.267 117.719 119.914 0.121 0.000 2.638 81 V HA 0.852 4.972 4.120 -0.001 0.000 0.306 81 V C -0.570 175.600 176.094 0.127 0.000 1.052 81 V CA -1.083 61.277 62.300 0.101 0.000 0.885 81 V CB 1.393 33.255 31.823 0.064 0.000 0.999 81 V HN 0.924 nan 8.190 nan 0.000 0.424 82 V N 5.876 125.851 119.914 0.101 0.000 2.407 82 V HA 0.555 4.675 4.120 -0.001 0.000 0.291 82 V C -0.198 176.025 176.094 0.215 0.000 1.018 82 V CA -0.304 62.087 62.300 0.153 0.000 0.842 82 V CB 1.445 33.343 31.823 0.124 0.000 0.996 82 V HN 0.840 nan 8.190 nan 0.000 0.426 83 I N 4.378 125.006 120.570 0.098 0.000 2.404 83 I HA 0.502 4.671 4.170 -0.001 0.000 0.293 83 I C 0.556 176.571 176.117 -0.170 0.000 0.992 83 I CA -0.604 60.648 61.300 -0.080 0.000 1.149 83 I CB 1.576 39.483 38.000 -0.155 0.000 1.315 83 I HN 0.602 nan 8.210 nan 0.000 0.446 84 R N 4.059 124.163 120.500 -0.660 0.000 2.623 84 R HA 0.332 4.672 4.340 -0.001 0.000 0.271 84 R C 0.229 176.377 176.300 -0.252 0.000 1.043 84 R CA 0.285 55.918 56.100 -0.779 0.000 1.083 84 R CB 0.705 30.322 30.300 -1.138 0.000 0.974 84 R HN 0.874 nan 8.270 nan 0.000 0.436 85 G N 1.396 110.140 108.800 -0.094 0.000 3.099 85 G HA2 0.081 4.040 3.960 -0.001 0.000 0.151 85 G HA3 0.081 4.040 3.960 -0.001 0.000 0.151 85 G C -0.171 174.720 174.900 -0.015 0.000 1.265 85 G CA -0.306 44.784 45.100 -0.017 0.000 0.981 85 G HN 0.655 nan 8.290 nan 0.000 0.601 86 Q N -0.548 119.263 119.800 0.017 0.000 2.247 86 Q HA 0.195 4.535 4.340 -0.001 0.000 0.211 86 Q C 0.568 176.590 176.000 0.037 0.000 0.861 86 Q CA 0.181 55.994 55.803 0.016 0.000 0.949 86 Q CB 0.885 29.632 28.738 0.015 0.000 1.115 86 Q HN 0.567 nan 8.270 nan 0.000 0.507 87 T N -2.927 111.666 114.554 0.065 0.000 2.942 87 T HA 0.356 4.706 4.350 -0.001 0.000 0.289 87 T C -2.173 172.601 174.700 0.125 0.000 1.044 87 T CA -2.000 60.156 62.100 0.094 0.000 1.023 87 T CB 1.504 70.438 68.868 0.109 0.000 1.123 87 T HN -0.197 nan 8.240 nan 0.000 0.512 88 P HA 0.026 nan 4.420 nan 0.000 0.244 88 P C 0.823 178.161 177.300 0.062 0.000 1.211 88 P CA 0.513 63.651 63.100 0.064 0.000 0.760 88 P CB -0.250 31.497 31.700 0.078 0.000 0.961 89 H N -0.276 118.861 119.070 0.111 0.000 2.352 89 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 89 H C 1.666 177.037 175.328 0.072 0.000 1.097 89 H CA 1.575 57.714 56.048 0.153 0.000 1.311 89 H CB -0.766 29.066 29.762 0.116 0.000 1.377 89 H HN 0.007 nan 8.280 nan 0.000 0.504 90 F N 1.430 121.371 119.950 -0.015 0.000 2.115 90 F HA -0.277 4.250 4.527 0.001 0.000 0.300 90 F C 1.757 177.443 175.800 -0.190 0.000 1.092 90 F CA 2.158 60.101 58.000 -0.094 0.000 1.245 90 F CB -0.481 38.481 39.000 -0.063 0.000 0.995 90 F HN 0.200 nan 8.300 nan 0.000 0.481 91 D N -1.088 119.071 120.400 -0.400 0.000 2.178 91 D HA -0.189 4.450 4.640 -0.001 0.000 0.201 91 D C 1.900 177.843 176.300 -0.596 0.000 0.980 91 D CA 1.535 55.174 54.000 -0.603 0.000 0.842 91 D CB -0.410 40.024 40.800 -0.610 0.000 0.948 91 D HN 0.419 nan 8.370 nan 0.000 0.472 92 Y N -0.372 119.764 120.300 -0.273 0.000 2.448 92 Y HA 0.062 4.611 4.550 -0.002 0.000 0.289 92 Y C 2.317 178.033 175.900 -0.307 0.000 1.114 92 Y CA -0.064 57.877 58.100 -0.266 0.000 1.235 92 Y CB -0.529 37.785 38.460 -0.242 0.000 1.045 92 Y HN -0.164 nan 8.280 nan 0.000 0.554 93 V N -1.387 118.363 119.914 -0.273 0.000 2.307 93 V HA -0.310 3.809 4.120 -0.001 0.000 0.245 93 V C 2.250 178.203 176.094 -0.235 0.000 1.045 93 V CA 1.854 64.002 62.300 -0.253 0.000 1.024 93 V CB -0.918 30.751 31.823 -0.257 0.000 0.651 93 V HN 0.480 nan 8.190 nan 0.000 0.449 94 C N -0.059 119.032 119.300 -0.349 0.000 2.435 94 C HA -0.119 4.340 4.460 -0.001 0.000 0.279 94 C C 2.495 177.364 174.990 -0.202 0.000 1.321 94 C CA 0.662 59.494 59.018 -0.310 0.000 1.752 94 C CB -1.075 26.379 27.740 -0.477 0.000 1.959 94 C HN 0.600 nan 8.230 nan 0.000 0.500 95 D N 1.133 121.425 120.400 -0.181 0.000 2.097 95 D HA -0.089 4.551 4.640 -0.001 0.000 0.195 95 D C 2.311 178.570 176.300 -0.069 0.000 0.989 95 D CA 1.763 55.704 54.000 -0.098 0.000 0.827 95 D CB -0.514 40.264 40.800 -0.038 0.000 0.966 95 D HN 0.471 nan 8.370 nan 0.000 0.456 96 A N 0.486 123.264 122.820 -0.069 0.000 1.883 96 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 96 A C 2.545 180.096 177.584 -0.055 0.000 1.186 96 A CA 1.514 53.518 52.037 -0.055 0.000 0.624 96 A CB -0.898 18.067 19.000 -0.058 0.000 0.822 96 A HN 0.145 nan 8.150 nan 0.000 0.444 97 V N 0.737 120.609 119.914 -0.070 0.000 2.287 97 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 97 V C 3.083 179.147 176.094 -0.049 0.000 1.053 97 V CA 2.687 64.952 62.300 -0.058 0.000 1.027 97 V CB -1.567 30.214 31.823 -0.069 0.000 0.646 97 V HN 0.885 nan 8.190 nan 0.000 0.447 98 T N -1.745 112.774 114.554 -0.058 0.000 2.674 98 T HA -0.320 4.029 4.350 -0.001 0.000 0.265 98 T C 1.835 176.514 174.700 -0.034 0.000 1.039 98 T CA 1.972 64.045 62.100 -0.046 0.000 1.150 98 T CB -0.478 68.358 68.868 -0.053 0.000 0.864 98 T HN 0.524 nan 8.240 nan 0.000 0.427 99 Q N 0.812 120.591 119.800 -0.034 0.000 2.050 99 Q HA 0.021 4.361 4.340 -0.001 0.000 0.202 99 Q C 2.739 178.726 176.000 -0.022 0.000 0.980 99 Q CA 1.517 57.305 55.803 -0.025 0.000 0.840 99 Q CB -0.735 27.988 28.738 -0.024 0.000 0.898 99 Q HN 0.746 nan 8.270 nan 0.000 0.424 100 G N 0.822 109.608 108.800 -0.024 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 1.390 176.280 174.900 -0.016 0.000 1.186 100 G CA 0.608 45.696 45.100 -0.019 0.000 0.779 100 G HN 0.180 nan 8.290 nan 0.000 0.543 101 L N 0.442 121.655 121.223 -0.018 0.000 2.046 101 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 101 L C 3.215 180.079 176.870 -0.011 0.000 1.077 101 L CA 1.607 56.438 54.840 -0.014 0.000 0.747 101 L CB -0.963 41.086 42.059 -0.016 0.000 0.896 101 L HN 0.199 nan 8.230 nan 0.000 0.432 102 T N -0.785 113.761 114.554 -0.013 0.000 2.720 102 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 102 T C 2.008 176.703 174.700 -0.008 0.000 1.037 102 T CA 1.453 63.547 62.100 -0.010 0.000 1.144 102 T CB -0.253 68.608 68.868 -0.013 0.000 0.864 102 T HN 0.278 nan 8.240 nan 0.000 0.444 103 R N 0.606 121.101 120.500 -0.009 0.000 2.096 103 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 103 R C 2.317 178.614 176.300 -0.004 0.000 1.127 103 R CA 1.110 57.206 56.100 -0.007 0.000 0.968 103 R CB -0.476 29.819 30.300 -0.008 0.000 0.861 103 R HN 0.243 nan 8.270 nan 0.000 0.440 104 V N 1.060 120.971 119.914 -0.004 0.000 2.295 104 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 104 V C 2.511 178.606 176.094 0.002 0.000 1.049 104 V CA 2.080 64.380 62.300 -0.001 0.000 1.024 104 V CB -0.474 31.348 31.823 -0.002 0.000 0.648 104 V HN 0.618 nan 8.190 nan 0.000 0.447 105 S N 0.261 115.961 115.700 0.000 0.000 2.370 105 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 105 S C 1.947 176.550 174.600 0.004 0.000 1.033 105 S CA 1.870 60.072 58.200 0.003 0.000 1.011 105 S CB -0.664 62.536 63.200 0.001 0.000 0.852 105 S HN 0.522 nan 8.310 nan 0.000 0.457 106 L N 0.950 122.174 121.223 0.001 0.000 2.209 106 L HA 0.029 4.368 4.340 -0.001 0.000 0.207 106 L C 2.352 179.224 176.870 0.002 0.000 1.094 106 L CA 1.006 55.847 54.840 0.002 0.000 0.790 106 L CB -0.588 41.471 42.059 -0.000 0.000 0.932 106 L HN 0.219 nan 8.230 nan 0.000 0.447 107 D N 0.016 120.417 120.400 0.002 0.000 2.117 107 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 107 D C 2.236 178.539 176.300 0.006 0.000 0.987 107 D CA 1.868 55.870 54.000 0.003 0.000 0.829 107 D CB 0.038 40.839 40.800 0.003 0.000 0.961 107 D HN 0.304 nan 8.370 nan 0.000 0.460 108 S N -1.314 114.391 115.700 0.008 0.000 2.540 108 S HA 0.130 4.600 4.470 -0.001 0.000 0.218 108 S C 0.579 175.187 174.600 0.013 0.000 0.977 108 S CA 0.079 58.286 58.200 0.012 0.000 0.918 108 S CB 0.346 63.556 63.200 0.016 0.000 0.806 108 S HN -0.028 nan 8.310 nan 0.000 0.496 109 S N 0.929 116.635 115.700 0.010 0.000 3.631 109 S HA -0.118 4.352 4.470 -0.001 0.000 0.366 109 S C -0.161 174.447 174.600 0.014 0.000 0.993 109 S CA 0.961 59.167 58.200 0.011 0.000 1.167 109 S CB -2.196 61.010 63.200 0.010 0.000 0.909 109 S HN 0.786 nan 8.310 nan 0.000 0.478 110 T N 2.706 117.269 114.554 0.015 0.000 2.881 110 T HA 0.491 4.840 4.350 -0.001 0.000 0.290 110 T C -2.824 171.885 174.700 0.016 0.000 1.000 110 T CA -1.362 60.750 62.100 0.020 0.000 0.978 110 T CB 2.164 71.048 68.868 0.027 0.000 0.997 110 T HN -0.097 nan 8.240 nan 0.000 0.443 111 P HA 0.166 nan 4.420 nan 0.000 0.265 111 P C -0.679 176.627 177.300 0.009 0.000 1.222 111 P CA -0.231 62.876 63.100 0.012 0.000 0.767 111 P CB 0.212 31.921 31.700 0.014 0.000 0.801 112 I N 2.902 123.475 120.570 0.004 0.000 2.361 112 I HA 0.259 4.428 4.170 -0.001 0.000 0.282 112 I C 0.981 177.097 176.117 -0.002 0.000 1.075 112 I CA -1.248 60.051 61.300 -0.001 0.000 1.205 112 I CB 0.232 38.230 38.000 -0.003 0.000 1.406 112 I HN 0.270 nan 8.210 nan 0.000 0.481 113 A N 5.139 127.958 122.820 -0.001 0.000 2.511 113 A HA 0.062 4.381 4.320 -0.001 0.000 0.242 113 A C 0.411 177.994 177.584 -0.003 0.000 1.069 113 A CA 0.012 52.049 52.037 -0.001 0.000 0.763 113 A CB -0.187 18.814 19.000 0.001 0.000 1.001 113 A HN 0.782 nan 8.150 nan 0.000 0.498 114 N N 1.474 120.172 118.700 -0.002 0.000 2.527 114 N HA 0.466 5.205 4.740 -0.001 0.000 0.236 114 N C 0.373 175.883 175.510 0.000 0.000 0.999 114 N CA 0.266 53.313 53.050 -0.004 0.000 0.935 114 N CB 0.655 39.138 38.487 -0.007 0.000 1.132 114 N HN 0.650 nan 8.380 nan 0.000 0.511 115 G N 2.358 111.160 108.800 0.003 0.000 4.547 115 G HA2 0.221 4.181 3.960 -0.001 0.000 0.301 115 G HA3 0.221 4.181 3.960 -0.001 0.000 0.301 115 G C -0.626 174.282 174.900 0.013 0.000 1.240 115 G CA -0.159 44.946 45.100 0.008 0.000 0.970 115 G HN 0.405 nan 8.290 nan 0.000 0.574 116 V N 2.031 121.951 119.914 0.010 0.000 2.333 116 V HA 0.329 4.448 4.120 -0.001 0.000 0.274 116 V C 0.429 176.534 176.094 0.019 0.000 1.028 116 V CA -0.655 61.654 62.300 0.016 0.000 0.851 116 V CB 1.223 33.049 31.823 0.005 0.000 1.000 116 V HN 0.278 nan 8.190 nan 0.000 0.456 117 L N 4.891 126.132 121.223 0.030 0.000 2.456 117 L HA 0.401 4.741 4.340 -0.001 0.000 0.272 117 L C 0.656 177.561 176.870 0.059 0.000 1.189 117 L CA 0.280 55.140 54.840 0.034 0.000 0.846 117 L CB 1.074 43.149 42.059 0.027 0.000 1.111 117 L HN 0.817 nan 8.230 nan 0.000 0.475 118 T N -1.221 113.381 114.554 0.079 0.000 3.038 118 T HA 0.493 4.843 4.350 -0.001 0.000 0.344 118 T C -0.301 174.502 174.700 0.172 0.000 1.054 118 T CA -0.722 61.486 62.100 0.179 0.000 1.092 118 T CB 1.019 69.975 68.868 0.147 0.000 1.031 118 T HN 0.677 nan 8.240 nan 0.000 0.482 119 T N 0.675 115.286 114.554 0.095 0.000 2.926 119 T HA 0.531 4.880 4.350 -0.001 0.000 0.289 119 T C 0.678 175.264 174.700 -0.190 0.000 1.054 119 T CA -0.943 61.139 62.100 -0.030 0.000 1.015 119 T CB 1.707 70.547 68.868 -0.047 0.000 1.167 119 T HN 0.242 nan 8.240 nan 0.000 0.526 120 N N 0.612 119.213 118.700 -0.165 0.000 2.290 120 N HA 0.099 4.838 4.740 -0.001 0.000 0.179 120 N C 0.881 176.282 175.510 -0.182 0.000 1.016 120 N CA 1.216 54.137 53.050 -0.215 0.000 0.871 120 N CB 0.047 38.455 38.487 -0.131 0.000 0.987 120 N HN 0.941 nan 8.380 nan 0.000 0.431 121 T N -2.953 111.527 114.554 -0.123 0.000 2.864 121 T HA 0.344 4.693 4.350 -0.001 0.000 0.289 121 T C 0.787 175.436 174.700 -0.084 0.000 1.082 121 T CA -0.754 61.290 62.100 -0.095 0.000 1.009 121 T CB 2.524 71.353 68.868 -0.065 0.000 1.234 121 T HN -0.106 nan 8.240 nan 0.000 0.526 122 E N -0.038 120.121 120.200 -0.068 0.000 2.107 122 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 122 E C 1.831 178.405 176.600 -0.043 0.000 0.982 122 E CA 0.862 57.224 56.400 -0.063 0.000 0.809 122 E CB 0.053 29.730 29.700 -0.039 0.000 0.756 122 E HN 0.728 nan 8.360 nan 0.000 0.459 123 E N 0.333 120.513 120.200 -0.033 0.000 2.058 123 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 123 E C 2.172 178.758 176.600 -0.024 0.000 0.997 123 E CA 1.265 57.651 56.400 -0.023 0.000 0.801 123 E CB -0.001 29.687 29.700 -0.020 0.000 0.746 123 E HN 0.379 nan 8.360 nan 0.000 0.450 124 Q N -0.181 119.600 119.800 -0.031 0.000 2.096 124 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 124 Q C 2.159 178.145 176.000 -0.023 0.000 0.982 124 Q CA 1.506 57.293 55.803 -0.027 0.000 0.850 124 Q CB -0.191 28.526 28.738 -0.034 0.000 0.901 124 Q HN 0.227 nan 8.270 nan 0.000 0.422 125 A N 0.817 123.618 122.820 -0.032 0.000 1.898 125 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 125 A C 2.076 179.652 177.584 -0.013 0.000 1.181 125 A CA 1.039 53.060 52.037 -0.026 0.000 0.620 125 A CB -0.679 18.291 19.000 -0.050 0.000 0.819 125 A HN 0.289 nan 8.150 nan 0.000 0.442 126 L N -0.570 120.645 121.223 -0.014 0.000 2.079 126 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 126 L C 2.163 179.032 176.870 -0.002 0.000 1.081 126 L CA 1.680 56.517 54.840 -0.004 0.000 0.752 126 L CB -0.447 41.609 42.059 -0.004 0.000 0.896 126 L HN 0.399 nan 8.230 nan 0.000 0.433 127 D N -0.070 120.327 120.400 -0.005 0.000 2.363 127 D HA -0.097 4.543 4.640 -0.001 0.000 0.220 127 D C 1.642 177.942 176.300 -0.001 0.000 0.994 127 D CA 0.730 54.728 54.000 -0.003 0.000 0.890 127 D CB 0.267 41.063 40.800 -0.006 0.000 0.906 127 D HN 0.152 nan 8.370 nan 0.000 0.530 128 R N -0.904 119.597 120.500 0.000 0.000 2.577 128 R HA 0.436 4.775 4.340 -0.001 0.000 0.344 128 R C 0.943 177.247 176.300 0.007 0.000 1.037 128 R CA 0.261 56.362 56.100 0.003 0.000 1.102 128 R CB 1.082 31.384 30.300 0.003 0.000 1.313 128 R HN 0.002 nan 8.270 nan 0.000 0.561 129 A N 0.255 123.080 122.820 0.008 0.000 2.140 129 A HA 0.352 4.672 4.320 -0.001 0.000 0.209 129 A C 1.293 178.884 177.584 0.012 0.000 1.181 129 A CA 0.698 52.742 52.037 0.012 0.000 0.824 129 A CB 0.391 19.400 19.000 0.015 0.000 0.879 129 A HN 0.321 nan 8.150 nan 0.000 0.480 130 G N -0.495 108.311 108.800 0.009 0.000 2.167 130 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.194 130 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.194 130 G C -0.058 174.847 174.900 0.008 0.000 1.027 130 G CA 0.053 45.158 45.100 0.008 0.000 0.717 130 G HN 0.378 nan 8.290 nan 0.000 0.501 131 L N -0.522 120.706 121.223 0.008 0.000 2.466 131 L HA 0.340 4.679 4.340 -0.001 0.000 0.257 131 L C -0.043 176.830 176.870 0.006 0.000 1.189 131 L CA -1.859 52.986 54.840 0.008 0.000 0.813 131 L CB 0.269 42.333 42.059 0.008 0.000 1.118 131 L HN -0.090 nan 8.230 nan 0.000 0.471 132 P HA -0.226 nan 4.420 nan 0.000 0.222 132 P C 0.831 178.134 177.300 0.003 0.000 1.157 132 P CA 1.857 64.959 63.100 0.004 0.000 0.905 132 P CB -0.144 31.558 31.700 0.004 0.000 0.792 133 T N -5.580 108.976 114.554 0.003 0.000 3.269 133 T HA 0.348 4.697 4.350 -0.001 0.000 0.269 133 T C 0.348 175.049 174.700 0.002 0.000 0.993 133 T CA -0.502 61.599 62.100 0.002 0.000 0.909 133 T CB -0.535 68.334 68.868 0.001 0.000 1.115 133 T HN -0.155 nan 8.240 nan 0.000 0.543 134 S N 0.879 116.581 115.700 0.002 0.000 2.601 134 S HA 0.625 5.094 4.470 -0.001 0.000 0.271 134 S C 1.608 176.209 174.600 0.002 0.000 1.305 134 S CA -0.319 57.883 58.200 0.002 0.000 1.022 134 S CB 1.178 64.380 63.200 0.004 0.000 0.940 134 S HN 0.586 nan 8.310 nan 0.000 0.525 135 A N 1.418 124.238 122.820 0.001 0.000 1.970 135 A HA 0.125 4.444 4.320 -0.001 0.000 0.216 135 A C 0.775 178.360 177.584 0.002 0.000 1.170 135 A CA 1.042 53.080 52.037 0.001 0.000 0.645 135 A CB -0.294 18.706 19.000 -0.000 0.000 0.816 135 A HN 0.897 nan 8.150 nan 0.000 0.447 136 E N -2.217 117.984 120.200 0.002 0.000 2.456 136 E HA 0.501 4.850 4.350 -0.001 0.000 0.278 136 E C -2.013 174.590 176.600 0.005 0.000 1.034 136 E CA -0.857 55.545 56.400 0.004 0.000 0.846 136 E CB 0.858 30.560 29.700 0.003 0.000 1.460 136 E HN -0.122 nan 8.360 nan 0.000 0.463 137 D N 0.095 120.498 120.400 0.006 0.000 2.358 137 D HA 0.207 4.846 4.640 -0.001 0.000 0.253 137 D C -0.076 176.229 176.300 0.008 0.000 1.288 137 D CA -0.483 53.522 54.000 0.007 0.000 0.950 137 D CB 1.300 42.104 40.800 0.008 0.000 1.197 137 D HN 0.400 nan 8.370 nan 0.000 0.550 138 K N 1.522 121.927 120.400 0.009 0.000 2.147 138 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 138 K C 1.739 178.345 176.600 0.010 0.000 1.049 138 K CA 0.883 57.175 56.287 0.009 0.000 0.936 138 K CB -0.112 32.394 32.500 0.011 0.000 0.722 138 K HN 0.532 nan 8.250 nan 0.000 0.446 139 G N 0.950 109.757 108.800 0.011 0.000 2.422 139 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 139 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 139 G C 1.644 176.549 174.900 0.009 0.000 1.146 139 G CA 1.101 46.208 45.100 0.011 0.000 0.769 139 G HN 0.375 nan 8.290 nan 0.000 0.547 140 A N 0.264 123.089 122.820 0.009 0.000 1.874 140 A HA 0.034 4.353 4.320 -0.001 0.000 0.214 140 A C 2.306 179.894 177.584 0.007 0.000 1.189 140 A CA 1.716 53.758 52.037 0.008 0.000 0.615 140 A CB -0.399 18.605 19.000 0.007 0.000 0.830 140 A HN 0.397 nan 8.150 nan 0.000 0.443 141 Q N -0.402 119.401 119.800 0.007 0.000 2.061 141 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 141 Q C 2.401 178.405 176.000 0.006 0.000 0.984 141 Q CA 1.642 57.449 55.803 0.006 0.000 0.846 141 Q CB -0.424 28.317 28.738 0.005 0.000 0.902 141 Q HN 0.682 nan 8.270 nan 0.000 0.421 142 A N 0.304 123.127 122.820 0.006 0.000 1.902 142 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 142 A C 2.239 179.827 177.584 0.005 0.000 1.181 142 A CA 1.948 53.988 52.037 0.005 0.000 0.623 142 A CB -0.904 18.099 19.000 0.005 0.000 0.818 142 A HN 0.357 nan 8.150 nan 0.000 0.443 143 T N -0.318 114.240 114.554 0.006 0.000 2.777 143 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 143 T C 1.843 176.548 174.700 0.008 0.000 1.040 143 T CA 1.492 63.597 62.100 0.007 0.000 1.141 143 T CB -0.430 68.443 68.868 0.008 0.000 0.868 143 T HN 0.155 nan 8.240 nan 0.000 0.444 144 V N 1.731 121.649 119.914 0.007 0.000 2.490 144 V HA -0.154 3.966 4.120 -0.001 0.000 0.250 144 V C 2.853 178.951 176.094 0.007 0.000 1.061 144 V CA 1.559 63.864 62.300 0.007 0.000 1.064 144 V CB -1.189 30.638 31.823 0.006 0.000 0.670 144 V HN 0.531 nan 8.190 nan 0.000 0.461 145 A N 0.015 122.839 122.820 0.007 0.000 1.898 145 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 145 A C 2.436 180.025 177.584 0.008 0.000 1.181 145 A CA 1.909 53.950 52.037 0.007 0.000 0.620 145 A CB -0.722 18.281 19.000 0.005 0.000 0.819 145 A HN 0.537 nan 8.150 nan 0.000 0.442 146 A N 0.009 122.835 122.820 0.009 0.000 1.858 146 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 146 A C 2.165 179.758 177.584 0.014 0.000 1.190 146 A CA 1.500 53.544 52.037 0.011 0.000 0.617 146 A CB -0.728 18.278 19.000 0.010 0.000 0.827 146 A HN 0.464 nan 8.150 nan 0.000 0.443 147 L N -0.770 120.461 121.223 0.014 0.000 2.042 147 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 147 L C 3.057 179.935 176.870 0.014 0.000 1.076 147 L CA 1.194 56.043 54.840 0.015 0.000 0.749 147 L CB -0.675 41.392 42.059 0.014 0.000 0.893 147 L HN 0.454 nan 8.230 nan 0.000 0.432 148 A N -0.251 122.576 122.820 0.011 0.000 1.929 148 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 148 A C 2.357 179.949 177.584 0.012 0.000 1.176 148 A CA 2.054 54.097 52.037 0.011 0.000 0.628 148 A CB -0.786 18.220 19.000 0.009 0.000 0.816 148 A HN 0.392 nan 8.150 nan 0.000 0.444 149 T N 0.354 114.916 114.554 0.013 0.000 2.867 149 T HA 0.058 4.408 4.350 -0.001 0.000 0.268 149 T C 2.176 176.886 174.700 0.017 0.000 1.057 149 T CA 1.259 63.367 62.100 0.014 0.000 1.136 149 T CB -0.362 68.513 68.868 0.012 0.000 0.874 149 T HN 0.560 nan 8.240 nan 0.000 0.466 150 A N 1.330 124.161 122.820 0.018 0.000 1.902 150 A HA 0.035 4.355 4.320 -0.001 0.000 0.217 150 A C 2.290 179.887 177.584 0.021 0.000 1.181 150 A CA 1.136 53.186 52.037 0.022 0.000 0.623 150 A CB -0.873 18.142 19.000 0.024 0.000 0.818 150 A HN 0.448 nan 8.150 nan 0.000 0.443 151 L N -0.841 120.392 121.223 0.017 0.000 2.046 151 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 151 L C 2.837 179.720 176.870 0.022 0.000 1.077 151 L CA 1.772 56.621 54.840 0.015 0.000 0.747 151 L CB -0.596 41.468 42.059 0.010 0.000 0.896 151 L HN 0.364 nan 8.230 nan 0.000 0.432 152 T N 0.004 114.571 114.554 0.022 0.000 2.674 152 T HA -0.179 4.171 4.350 -0.001 0.000 0.265 152 T C 1.914 176.635 174.700 0.034 0.000 1.039 152 T CA 1.242 63.358 62.100 0.026 0.000 1.150 152 T CB -0.241 68.639 68.868 0.020 0.000 0.864 152 T HN 0.190 nan 8.240 nan 0.000 0.427 153 L N 0.406 121.646 121.223 0.030 0.000 2.079 153 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 153 L C 2.821 179.720 176.870 0.047 0.000 1.081 153 L CA 1.292 56.151 54.840 0.032 0.000 0.752 153 L CB -0.461 41.613 42.059 0.025 0.000 0.896 153 L HN 0.177 nan 8.230 nan 0.000 0.433 154 R N 0.190 120.721 120.500 0.051 0.000 2.096 154 R HA -0.224 4.115 4.340 -0.001 0.000 0.235 154 R C 2.234 178.619 176.300 0.141 0.000 1.127 154 R CA 1.563 57.706 56.100 0.072 0.000 0.968 154 R CB 0.031 30.355 30.300 0.039 0.000 0.861 154 R HN 0.196 nan 8.270 nan 0.000 0.440 155 E N 0.341 120.614 120.200 0.121 0.000 2.072 155 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 155 E C 1.836 178.553 176.600 0.196 0.000 0.982 155 E CA 1.192 57.716 56.400 0.206 0.000 0.803 155 E CB -0.148 29.620 29.700 0.112 0.000 0.755 155 E HN 0.369 nan 8.360 nan 0.000 0.453 156 L N 0.088 121.362 121.223 0.085 0.000 2.056 156 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 156 L C 1.706 178.564 176.870 -0.019 0.000 1.078 156 L CA 0.837 55.691 54.840 0.024 0.000 0.749 156 L CB -0.379 41.690 42.059 0.016 0.000 0.901 156 L HN -0.002 nan 8.230 nan 0.000 0.433 157 R N 0.109 120.617 120.500 0.013 0.000 2.840 157 R HA 0.315 4.654 4.340 -0.001 0.000 0.282 157 R C 0.291 176.549 176.300 -0.071 0.000 1.133 157 R CA -0.086 56.008 56.100 -0.010 0.000 1.208 157 R CB 0.152 30.468 30.300 0.026 0.000 1.160 157 R HN 0.123 nan 8.270 nan 0.000 0.576 158 A N 2.250 125.038 122.820 -0.054 0.000 2.484 158 A HA 0.112 4.431 4.320 -0.001 0.000 0.268 158 A C -0.262 177.314 177.584 -0.013 0.000 1.114 158 A CA 0.257 52.245 52.037 -0.083 0.000 0.780 158 A CB -0.563 18.415 19.000 -0.037 0.000 1.061 158 A HN 0.854 nan 8.150 nan 0.000 0.505 159 H N 0.117 119.187 119.070 -0.000 0.000 2.990 159 H HA 0.700 5.255 4.556 -0.001 0.000 0.343 159 H C -0.588 174.740 175.328 -0.000 0.000 1.270 159 H CA -0.331 55.717 56.048 -0.000 0.000 1.118 159 H CB 1.026 30.788 29.762 -0.000 0.000 1.861 159 H HN 0.510 nan 8.280 nan 0.000 0.544 160 S N 0.000 115.843 115.700 0.239 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.271 58.200 0.118 0.000 1.107 160 S CB 0.000 63.243 63.200 0.072 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517