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_I 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 0.000 176.298 176.300 -0.004 0.000 2.045 14 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 15 A N 1.964 124.782 122.820 -0.003 0.000 2.360 15 A HA 0.234 4.554 4.320 -0.000 0.000 0.220 15 A C 0.979 178.563 177.584 0.000 0.000 2.743 15 A CA 0.483 52.519 52.037 -0.001 0.000 1.679 15 A CB -1.038 17.964 19.000 0.003 0.000 0.422 15 A HN 0.735 nan 8.150 nan 0.000 0.653 16 S N -1.014 114.684 115.700 -0.003 0.000 2.474 16 S HA 0.077 4.547 4.470 -0.000 0.000 0.235 16 S C 1.563 176.161 174.600 -0.004 0.000 0.997 16 S CA 1.597 59.796 58.200 -0.002 0.000 0.949 16 S CB -0.199 62.998 63.200 -0.004 0.000 0.766 16 S HN 1.263 nan 8.310 nan 0.000 0.517 17 G N 0.866 109.663 108.800 -0.006 0.000 2.921 17 G HA2 0.306 4.266 3.960 -0.000 0.000 0.213 17 G HA3 0.306 4.266 3.960 -0.000 0.000 0.213 17 G C 0.346 175.242 174.900 -0.006 0.000 1.143 17 G CA 0.344 45.438 45.100 -0.009 0.000 0.764 17 G HN 0.606 nan 8.290 nan 0.000 0.542 18 V N 0.356 120.271 119.914 0.001 0.000 2.686 18 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 18 V C -0.392 175.713 176.094 0.017 0.000 1.055 18 V CA -1.081 61.225 62.300 0.009 0.000 1.050 18 V CB 0.830 32.662 31.823 0.016 0.000 0.984 18 V HN 0.270 nan 8.190 nan 0.000 0.482 19 R N 5.525 126.037 120.500 0.021 0.000 2.215 19 R HA 0.554 4.894 4.340 -0.000 0.000 0.337 19 R C -0.825 175.575 176.300 0.167 0.000 1.010 19 R CA -0.607 55.512 56.100 0.032 0.000 0.871 19 R CB 1.231 31.473 30.300 -0.097 0.000 1.134 19 R HN 0.732 nan 8.270 nan 0.000 0.477 20 L N 2.191 123.527 121.223 0.190 0.000 2.322 20 L HA 0.711 5.051 4.340 -0.000 0.000 0.279 20 L C -0.790 176.185 176.870 0.176 0.000 1.036 20 L CA -0.284 54.655 54.840 0.165 0.000 0.807 20 L CB 1.677 43.780 42.059 0.073 0.000 1.226 20 L HN 0.730 nan 8.230 nan 0.000 0.433 21 A N 5.685 128.473 122.820 -0.053 0.000 2.435 21 A HA 0.847 5.167 4.320 -0.000 0.000 0.304 21 A C -1.179 176.321 177.584 -0.140 0.000 1.064 21 A CA -0.496 51.376 52.037 -0.275 0.000 0.727 21 A CB 1.049 19.548 19.000 -0.835 0.000 1.284 21 A HN 0.653 nan 8.150 nan 0.000 0.415 22 I N 1.683 122.191 120.570 -0.102 0.000 2.466 22 I HA 0.477 4.646 4.170 -0.000 0.000 0.289 22 I C -0.815 175.273 176.117 -0.048 0.000 1.026 22 I CA -0.935 60.332 61.300 -0.054 0.000 1.078 22 I CB 2.022 40.008 38.000 -0.023 0.000 1.249 22 I HN 0.392 nan 8.210 nan 0.000 0.429 23 V N 6.245 126.137 119.914 -0.037 0.000 2.409 23 V HA 0.901 5.021 4.120 -0.000 0.000 0.291 23 V C -0.562 175.531 176.094 -0.002 0.000 1.020 23 V CA -0.050 62.237 62.300 -0.022 0.000 0.848 23 V CB 1.430 33.236 31.823 -0.028 0.000 0.990 23 V HN 0.832 nan 8.190 nan 0.000 0.430 24 A N 4.977 127.803 122.820 0.010 0.000 2.393 24 A HA 0.856 5.176 4.320 -0.000 0.000 0.306 24 A C -0.077 177.533 177.584 0.042 0.000 1.050 24 A CA -0.135 51.918 52.037 0.027 0.000 0.724 24 A CB 1.861 20.878 19.000 0.028 0.000 1.248 24 A HN 1.415 nan 8.150 nan 0.000 0.424 25 S N 1.192 116.928 115.700 0.061 0.000 2.632 25 S HA 0.481 4.950 4.470 -0.000 0.000 0.267 25 S C 0.619 175.286 174.600 0.112 0.000 1.276 25 S CA 0.224 58.477 58.200 0.089 0.000 0.998 25 S CB 1.315 64.578 63.200 0.105 0.000 0.953 25 S HN 0.718 nan 8.310 nan 0.000 0.547 26 S N -0.662 115.117 115.700 0.132 0.000 2.506 26 S HA 0.141 4.610 4.470 -0.000 0.000 0.219 26 S C 0.294 174.971 174.600 0.129 0.000 1.031 26 S CA -0.633 57.630 58.200 0.104 0.000 0.911 26 S CB -0.203 63.031 63.200 0.057 0.000 0.812 26 S HN 0.781 nan 8.310 nan 0.000 0.497 27 W N 5.261 126.560 121.300 -0.003 0.000 2.435 27 W HA -0.068 4.592 4.660 0.001 0.000 0.337 27 W C -0.203 176.319 176.519 0.005 0.000 1.300 27 W CA 1.135 58.448 57.345 -0.054 0.000 1.298 27 W CB -0.422 29.015 29.460 -0.038 0.000 1.217 27 W HN 0.467 nan 8.180 nan 0.000 0.565 28 H N 2.780 121.901 119.070 0.085 0.000 2.983 28 H HA -0.152 4.403 4.556 -0.000 0.000 0.327 28 H C 1.226 176.589 175.328 0.059 0.000 1.031 28 H CA 0.976 57.077 56.048 0.088 0.000 1.053 28 H CB -1.448 28.430 29.762 0.193 0.000 1.609 28 H HN 0.693 nan 8.280 nan 0.000 0.369 29 G N 1.974 110.820 108.800 0.076 0.000 2.402 29 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 29 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 29 G C 1.631 176.566 174.900 0.060 0.000 1.162 29 G CA 0.888 46.018 45.100 0.050 0.000 0.777 29 G HN 0.489 nan 8.290 nan 0.000 0.539 30 K N 0.095 120.531 120.400 0.061 0.000 2.009 30 K HA -0.060 4.260 4.320 -0.000 0.000 0.210 30 K C 2.489 179.120 176.600 0.050 0.000 1.049 30 K CA 1.391 57.706 56.287 0.047 0.000 0.929 30 K CB -0.285 32.240 32.500 0.042 0.000 0.714 30 K HN 0.375 nan 8.250 nan 0.000 0.440 31 I N 0.620 121.230 120.570 0.068 0.000 2.286 31 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 31 I C 2.778 178.932 176.117 0.060 0.000 1.115 31 I CA 0.808 62.142 61.300 0.057 0.000 1.392 31 I CB -0.463 37.570 38.000 0.054 0.000 1.065 31 I HN 0.435 nan 8.210 nan 0.000 0.418 32 C N 1.426 120.774 119.300 0.080 0.000 2.413 32 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 32 C C 2.511 177.529 174.990 0.047 0.000 1.236 32 C CA 1.685 60.745 59.018 0.070 0.000 1.735 32 C CB -0.999 26.790 27.740 0.082 0.000 2.031 32 C HN 0.484 nan 8.230 nan 0.000 0.474 33 D N 0.440 120.864 120.400 0.040 0.000 2.123 33 D HA -0.072 4.568 4.640 -0.000 0.000 0.196 33 D C 2.415 178.730 176.300 0.024 0.000 0.992 33 D CA 1.845 55.862 54.000 0.028 0.000 0.833 33 D CB -0.465 40.349 40.800 0.024 0.000 0.954 33 D HN 0.647 nan 8.370 nan 0.000 0.455 34 A N 0.453 123.288 122.820 0.026 0.000 1.858 34 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 34 A C 2.397 179.993 177.584 0.020 0.000 1.190 34 A CA 1.122 53.171 52.037 0.021 0.000 0.617 34 A CB -0.938 18.074 19.000 0.020 0.000 0.827 34 A HN 0.230 nan 8.150 nan 0.000 0.443 35 L N -1.169 120.069 121.223 0.025 0.000 2.013 35 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 35 L C 2.596 179.478 176.870 0.020 0.000 1.073 35 L CA 1.496 56.350 54.840 0.024 0.000 0.753 35 L CB -0.632 41.445 42.059 0.030 0.000 0.890 35 L HN 0.449 nan 8.230 nan 0.000 0.432 36 L N 0.100 121.337 121.223 0.022 0.000 2.083 36 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 36 L C 2.073 178.952 176.870 0.015 0.000 1.083 36 L CA 1.883 56.733 54.840 0.018 0.000 0.752 36 L CB -0.554 41.517 42.059 0.020 0.000 0.899 36 L HN 0.239 nan 8.230 nan 0.000 0.433 37 D N -1.036 119.373 120.400 0.015 0.000 2.117 37 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 37 D C 2.161 178.467 176.300 0.011 0.000 0.982 37 D CA 1.315 55.322 54.000 0.013 0.000 0.828 37 D CB -0.329 40.479 40.800 0.012 0.000 0.967 37 D HN 0.371 nan 8.370 nan 0.000 0.464 38 G N 0.200 109.007 108.800 0.012 0.000 2.418 38 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 38 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 38 G C 1.739 176.645 174.900 0.010 0.000 1.158 38 G CA 1.268 46.374 45.100 0.010 0.000 0.771 38 G HN 0.428 nan 8.290 nan 0.000 0.545 39 A N 0.742 123.568 122.820 0.010 0.000 1.883 39 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 39 A C 2.436 180.026 177.584 0.010 0.000 1.186 39 A CA 1.694 53.737 52.037 0.010 0.000 0.624 39 A CB -0.437 18.568 19.000 0.009 0.000 0.822 39 A HN 0.328 nan 8.150 nan 0.000 0.444 40 R N -0.804 119.702 120.500 0.010 0.000 2.096 40 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 40 R C 2.238 178.544 176.300 0.010 0.000 1.127 40 R CA 1.628 57.735 56.100 0.011 0.000 0.968 40 R CB -0.232 30.075 30.300 0.011 0.000 0.861 40 R HN 0.424 nan 8.270 nan 0.000 0.440 41 K N 0.150 120.555 120.400 0.009 0.000 2.009 41 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 41 K C 1.978 178.582 176.600 0.008 0.000 1.049 41 K CA 1.303 57.595 56.287 0.008 0.000 0.929 41 K CB -0.383 32.122 32.500 0.007 0.000 0.714 41 K HN -0.067 nan 8.250 nan 0.000 0.440 42 V N 0.947 120.866 119.914 0.008 0.000 2.332 42 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 42 V C 2.222 178.322 176.094 0.009 0.000 1.055 42 V CA 2.070 64.375 62.300 0.008 0.000 1.038 42 V CB -0.904 30.924 31.823 0.008 0.000 0.651 42 V HN 0.436 nan 8.190 nan 0.000 0.450 43 A N 0.094 122.921 122.820 0.010 0.000 1.883 43 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 43 A C 2.439 180.030 177.584 0.011 0.000 1.186 43 A CA 2.403 54.448 52.037 0.013 0.000 0.624 43 A CB -0.896 18.113 19.000 0.015 0.000 0.822 43 A HN 0.599 nan 8.150 nan 0.000 0.444 44 A N -0.669 122.157 122.820 0.010 0.000 1.930 44 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 44 A C 2.425 180.013 177.584 0.007 0.000 1.175 44 A CA 1.863 53.905 52.037 0.009 0.000 0.627 44 A CB -1.396 17.609 19.000 0.008 0.000 0.815 44 A HN 0.780 nan 8.150 nan 0.000 0.443 45 G N -1.139 107.665 108.800 0.006 0.000 2.442 45 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 45 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 45 G C 1.318 176.220 174.900 0.005 0.000 1.141 45 G CA 1.343 46.446 45.100 0.005 0.000 0.763 45 G HN 0.515 nan 8.290 nan 0.000 0.554 46 C N 0.651 119.954 119.300 0.006 0.000 2.613 46 C HA 0.509 4.969 4.460 -0.000 0.000 0.273 46 C C 2.067 177.060 174.990 0.005 0.000 1.304 46 C CA 0.104 59.125 59.018 0.005 0.000 1.702 46 C CB -1.099 26.644 27.740 0.006 0.000 1.792 46 C HN 0.845 nan 8.230 nan 0.000 0.588 47 G N 0.408 109.211 108.800 0.005 0.000 2.157 47 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 47 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 47 G C -0.048 174.856 174.900 0.006 0.000 0.982 47 G CA -0.349 44.754 45.100 0.004 0.000 0.650 47 G HN 0.500 nan 8.290 nan 0.000 0.527 48 L N 1.235 122.463 121.223 0.010 0.000 2.272 48 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 48 L C 0.627 177.506 176.870 0.014 0.000 1.045 48 L CA -0.725 54.123 54.840 0.013 0.000 0.842 48 L CB 1.111 43.181 42.059 0.019 0.000 1.224 48 L HN -0.005 nan 8.230 nan 0.000 0.430 49 D N 0.305 120.713 120.400 0.013 0.000 2.234 49 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 49 D C 0.089 176.398 176.300 0.015 0.000 0.962 49 D CA 1.185 55.193 54.000 0.012 0.000 0.855 49 D CB 0.383 41.188 40.800 0.009 0.000 0.951 49 D HN 0.320 nan 8.370 nan 0.000 0.500 50 D N 0.558 120.970 120.400 0.020 0.000 2.429 50 D HA 0.162 4.802 4.640 -0.000 0.000 0.255 50 D C -2.339 173.983 176.300 0.037 0.000 1.257 50 D CA -1.063 52.951 54.000 0.024 0.000 0.890 50 D CB 1.535 42.348 40.800 0.021 0.000 1.267 50 D HN 0.049 nan 8.370 nan 0.000 0.521 51 P HA 0.248 nan 4.420 nan 0.000 0.276 51 P C -0.183 177.153 177.300 0.061 0.000 1.244 51 P CA -0.320 62.815 63.100 0.059 0.000 0.801 51 P CB 0.893 32.618 31.700 0.040 0.000 1.006 52 T N 0.837 115.445 114.554 0.091 0.000 2.752 52 T HA 0.263 4.613 4.350 -0.000 0.000 0.295 52 T C 0.158 174.852 174.700 -0.009 0.000 0.923 52 T CA -0.171 61.965 62.100 0.060 0.000 1.112 52 T CB -0.080 68.855 68.868 0.112 0.000 0.884 52 T HN 0.122 nan 8.240 nan 0.000 0.525 53 V N 4.780 124.696 119.914 0.002 0.000 2.417 53 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 53 V C -0.072 176.018 176.094 -0.006 0.000 1.024 53 V CA -0.757 61.539 62.300 -0.007 0.000 0.861 53 V CB 1.739 33.564 31.823 0.004 0.000 0.985 53 V HN 0.623 nan 8.190 nan 0.000 0.436 54 V N 5.313 125.219 119.914 -0.013 0.000 2.638 54 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 54 V C -0.418 175.677 176.094 0.002 0.000 1.052 54 V CA -0.855 61.441 62.300 -0.006 0.000 0.885 54 V CB 2.370 34.184 31.823 -0.014 0.000 0.999 54 V HN 0.796 nan 8.190 nan 0.000 0.424 55 R N 2.892 123.398 120.500 0.010 0.000 2.474 55 R HA 0.789 5.129 4.340 -0.000 0.000 0.295 55 R C -0.561 175.753 176.300 0.023 0.000 0.980 55 R CA -0.439 55.672 56.100 0.019 0.000 0.934 55 R CB 1.885 32.198 30.300 0.021 0.000 1.101 55 R HN 0.641 nan 8.270 nan 0.000 0.469 56 V N -0.725 119.209 119.914 0.033 0.000 3.126 56 V HA 0.407 4.527 4.120 -0.000 0.000 0.314 56 V C 0.633 176.765 176.094 0.064 0.000 1.138 56 V CA -0.937 61.387 62.300 0.041 0.000 1.034 56 V CB 1.725 33.569 31.823 0.034 0.000 1.075 56 V HN 0.443 nan 8.190 nan 0.000 0.442 57 L N 1.416 122.684 121.223 0.075 0.000 2.249 57 L HA 0.602 4.941 4.340 -0.000 0.000 0.207 57 L C 1.131 178.109 176.870 0.181 0.000 1.090 57 L CA 1.906 56.815 54.840 0.115 0.000 0.802 57 L CB -0.417 41.704 42.059 0.103 0.000 0.947 57 L HN 1.096 nan 8.230 nan 0.000 0.453 58 G N -3.700 105.176 108.800 0.126 0.000 2.672 58 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 58 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 58 G C 0.345 175.269 174.900 0.039 0.000 1.375 58 G CA 0.009 45.168 45.100 0.099 0.000 0.890 58 G HN 0.008 nan 8.290 nan 0.000 0.476 59 A N 0.002 122.820 122.820 -0.004 0.000 1.933 59 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 59 A C 2.231 179.799 177.584 -0.026 0.000 1.175 59 A CA 1.338 53.365 52.037 -0.016 0.000 0.628 59 A CB -0.500 18.475 19.000 -0.042 0.000 0.814 59 A HN 0.601 nan 8.150 nan 0.000 0.444 60 I N -0.504 120.044 120.570 -0.037 0.000 2.423 60 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 60 I C 1.908 178.017 176.117 -0.014 0.000 1.151 60 I CA 1.372 62.653 61.300 -0.032 0.000 1.421 60 I CB -0.219 37.761 38.000 -0.033 0.000 1.079 60 I HN 0.294 nan 8.210 nan 0.000 0.431 61 E N 0.390 120.590 120.200 -0.000 0.000 2.502 61 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 61 E C 1.933 178.536 176.600 0.004 0.000 1.062 61 E CA 0.341 56.745 56.400 0.007 0.000 0.867 61 E CB -0.011 29.702 29.700 0.020 0.000 0.888 61 E HN 0.480 nan 8.360 nan 0.000 0.510 62 I N 0.984 121.554 120.570 -0.000 0.000 2.163 62 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 62 I C -0.761 175.351 176.117 -0.008 0.000 1.081 62 I CA 0.906 62.204 61.300 -0.003 0.000 1.353 62 I CB -1.320 36.677 38.000 -0.004 0.000 1.054 62 I HN 0.086 nan 8.210 nan 0.000 0.407 63 P HA -0.192 nan 4.420 nan 0.000 0.215 63 P C 2.023 179.318 177.300 -0.008 0.000 1.157 63 P CA 1.280 64.373 63.100 -0.012 0.000 0.874 63 P CB -0.020 31.671 31.700 -0.015 0.000 0.790 64 V N -0.589 119.321 119.914 -0.006 0.000 2.594 64 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 64 V C 2.055 178.148 176.094 -0.002 0.000 1.069 64 V CA 1.710 64.009 62.300 -0.003 0.000 1.082 64 V CB -0.664 31.159 31.823 -0.000 0.000 0.680 64 V HN -0.084 nan 8.190 nan 0.000 0.469 65 V N -0.154 119.758 119.914 -0.004 0.000 2.878 65 V HA 0.041 4.161 4.120 -0.000 0.000 0.250 65 V C 2.589 178.673 176.094 -0.015 0.000 1.075 65 V CA 1.319 63.615 62.300 -0.007 0.000 1.096 65 V CB -0.467 31.353 31.823 -0.005 0.000 0.724 65 V HN 0.571 nan 8.190 nan 0.000 0.467 66 A N -0.538 122.272 122.820 -0.017 0.000 1.968 66 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 66 A C 2.216 179.792 177.584 -0.013 0.000 1.169 66 A CA 1.705 53.728 52.037 -0.024 0.000 0.638 66 A CB -0.410 18.578 19.000 -0.021 0.000 0.812 66 A HN 0.547 nan 8.150 nan 0.000 0.446 67 Q N -0.555 119.242 119.800 -0.005 0.000 2.061 67 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 67 Q C 2.031 178.037 176.000 0.010 0.000 0.984 67 Q CA 2.044 57.849 55.803 0.003 0.000 0.846 67 Q CB -0.134 28.606 28.738 0.002 0.000 0.902 67 Q HN 0.650 nan 8.270 nan 0.000 0.421 68 E N 0.390 120.594 120.200 0.008 0.000 2.077 68 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 68 E C 1.932 178.550 176.600 0.030 0.000 0.989 68 E CA 1.140 57.550 56.400 0.017 0.000 0.800 68 E CB -0.302 29.406 29.700 0.013 0.000 0.746 68 E HN 0.437 nan 8.360 nan 0.000 0.452 69 L N -0.212 121.016 121.223 0.008 0.000 2.201 69 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 69 L C 2.324 179.234 176.870 0.066 0.000 1.105 69 L CA 0.884 55.721 54.840 -0.005 0.000 0.775 69 L CB -0.441 41.540 42.059 -0.130 0.000 0.913 69 L HN 0.197 nan 8.230 nan 0.000 0.440 70 A N 0.015 122.861 122.820 0.043 0.000 2.121 70 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 70 A C 2.221 179.850 177.584 0.075 0.000 1.154 70 A CA 0.857 52.930 52.037 0.060 0.000 0.679 70 A CB -0.385 18.633 19.000 0.030 0.000 0.795 70 A HN 0.348 nan 8.150 nan 0.000 0.458 71 R N -0.838 119.705 120.500 0.072 0.000 2.316 71 R HA 0.045 4.385 4.340 -0.000 0.000 0.202 71 R C 0.970 177.304 176.300 0.057 0.000 1.029 71 R CA 1.112 57.245 56.100 0.055 0.000 1.018 71 R CB -0.209 30.117 30.300 0.042 0.000 0.888 71 R HN 0.675 nan 8.270 nan 0.000 0.471 72 N N -0.581 118.181 118.700 0.103 0.000 2.110 72 N HA 0.029 4.769 4.740 -0.000 0.000 0.230 72 N C -1.160 174.272 175.510 -0.131 0.000 1.353 72 N CA -0.097 52.965 53.050 0.020 0.000 0.807 72 N CB 0.584 39.087 38.487 0.028 0.000 1.244 72 N HN 0.073 nan 8.380 nan 0.000 0.504 73 H N -1.013 118.060 119.070 0.005 0.000 2.980 73 H HA 0.281 4.836 4.556 -0.002 0.000 0.367 73 H C -0.367 174.964 175.328 0.005 0.000 1.206 73 H CA -0.595 55.456 56.048 0.005 0.000 1.126 73 H CB 1.527 31.292 29.762 0.005 0.000 1.838 73 H HN -0.039 nan 8.280 nan 0.000 0.552 74 D N 0.370 120.841 120.400 0.118 0.000 2.333 74 D HA 0.268 4.908 4.640 -0.000 0.000 0.208 74 D C -0.028 176.312 176.300 0.067 0.000 0.984 74 D CA 0.628 54.668 54.000 0.068 0.000 0.873 74 D CB 0.737 41.561 40.800 0.040 0.000 0.935 74 D HN 0.475 nan 8.370 nan 0.000 0.521 75 A N 0.365 123.238 122.820 0.088 0.000 2.540 75 A HA 0.520 4.840 4.320 -0.000 0.000 0.297 75 A C -1.244 176.357 177.584 0.029 0.000 1.056 75 A CA -0.569 51.498 52.037 0.050 0.000 0.700 75 A CB 1.685 20.708 19.000 0.038 0.000 1.280 75 A HN -0.101 nan 8.150 nan 0.000 0.398 76 V N 1.814 121.729 119.914 0.001 0.000 2.540 76 V HA 0.600 4.719 4.120 -0.000 0.000 0.302 76 V C -0.468 175.613 176.094 -0.022 0.000 1.035 76 V CA -0.643 61.636 62.300 -0.034 0.000 0.873 76 V CB 1.736 33.533 31.823 -0.043 0.000 0.992 76 V HN 0.738 nan 8.190 nan 0.000 0.428 77 V N 3.658 123.555 119.914 -0.028 0.000 2.384 77 V HA 0.771 4.891 4.120 -0.000 0.000 0.287 77 V C 0.365 176.449 176.094 -0.017 0.000 1.020 77 V CA -0.497 61.793 62.300 -0.016 0.000 0.850 77 V CB 1.661 33.479 31.823 -0.008 0.000 0.987 77 V HN 1.002 nan 8.190 nan 0.000 0.436 78 A N 6.720 129.534 122.820 -0.010 0.000 2.276 78 A HA 0.901 5.221 4.320 -0.000 0.000 0.316 78 A C -0.806 176.780 177.584 0.003 0.000 1.229 78 A CA -0.413 51.620 52.037 -0.006 0.000 0.851 78 A CB 0.505 19.501 19.000 -0.008 0.000 1.165 78 A HN 0.803 nan 8.150 nan 0.000 0.513 79 L N 2.224 123.454 121.223 0.011 0.000 2.386 79 L HA 0.882 5.221 4.340 -0.000 0.000 0.271 79 L C 0.428 177.320 176.870 0.036 0.000 0.993 79 L CA -0.416 54.438 54.840 0.022 0.000 0.819 79 L CB 2.502 44.574 42.059 0.023 0.000 1.294 79 L HN 0.971 nan 8.230 nan 0.000 0.414 80 G N 1.271 110.099 108.800 0.046 0.000 2.356 80 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 80 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 80 G C -2.182 172.765 174.900 0.079 0.000 1.423 80 G CA -0.499 44.643 45.100 0.070 0.000 0.806 80 G HN 0.290 nan 8.290 nan 0.000 0.527 81 V N -0.050 119.935 119.914 0.118 0.000 2.577 81 V HA 0.645 4.765 4.120 -0.000 0.000 0.303 81 V C -0.448 175.735 176.094 0.149 0.000 1.042 81 V CA -0.724 61.652 62.300 0.125 0.000 0.872 81 V CB 1.609 33.518 31.823 0.142 0.000 0.998 81 V HN 0.764 nan 8.190 nan 0.000 0.423 82 V N 6.275 126.267 119.914 0.131 0.000 2.407 82 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 82 V C -0.334 175.908 176.094 0.247 0.000 1.018 82 V CA -0.351 62.050 62.300 0.169 0.000 0.842 82 V CB 1.654 33.554 31.823 0.128 0.000 0.996 82 V HN 0.715 nan 8.190 nan 0.000 0.426 83 I N 4.277 124.956 120.570 0.182 0.000 2.404 83 I HA 0.505 4.675 4.170 -0.000 0.000 0.293 83 I C 0.534 176.620 176.117 -0.053 0.000 0.992 83 I CA -0.575 60.742 61.300 0.028 0.000 1.149 83 I CB 1.563 39.559 38.000 -0.005 0.000 1.315 83 I HN 0.540 nan 8.210 nan 0.000 0.446 84 R N 3.575 123.791 120.500 -0.473 0.000 2.623 84 R HA 0.334 4.673 4.340 -0.000 0.000 0.271 84 R C 0.293 176.491 176.300 -0.169 0.000 1.043 84 R CA 0.299 56.037 56.100 -0.604 0.000 1.083 84 R CB 0.699 30.409 30.300 -0.983 0.000 0.974 84 R HN 0.902 nan 8.270 nan 0.000 0.436 85 G N 1.041 109.822 108.800 -0.031 0.000 3.099 85 G HA2 0.042 4.002 3.960 -0.000 0.000 0.151 85 G HA3 0.042 4.002 3.960 -0.000 0.000 0.151 85 G C -0.197 174.715 174.900 0.019 0.000 1.265 85 G CA -0.324 44.792 45.100 0.026 0.000 0.981 85 G HN 0.691 nan 8.290 nan 0.000 0.601 86 Q N -0.483 119.344 119.800 0.044 0.000 2.247 86 Q HA 0.168 4.508 4.340 -0.000 0.000 0.211 86 Q C 0.407 176.442 176.000 0.059 0.000 0.861 86 Q CA 0.247 56.073 55.803 0.038 0.000 0.949 86 Q CB 0.439 29.194 28.738 0.029 0.000 1.115 86 Q HN 0.447 nan 8.270 nan 0.000 0.507 87 T N -2.203 112.406 114.554 0.092 0.000 2.942 87 T HA 0.431 4.781 4.350 -0.000 0.000 0.289 87 T C -2.418 172.389 174.700 0.178 0.000 1.044 87 T CA -1.990 60.182 62.100 0.120 0.000 1.023 87 T CB 1.671 70.608 68.868 0.114 0.000 1.123 87 T HN -0.260 nan 8.240 nan 0.000 0.512 88 P HA 0.079 nan 4.420 nan 0.000 0.244 88 P C 0.807 178.293 177.300 0.310 0.000 1.211 88 P CA 0.434 63.667 63.100 0.221 0.000 0.760 88 P CB -0.267 31.574 31.700 0.235 0.000 0.961 89 H N -0.921 118.278 119.070 0.216 0.000 2.353 89 H HA -0.166 4.390 4.556 0.000 0.000 0.300 89 H C 1.662 177.091 175.328 0.169 0.000 1.090 89 H CA 1.447 57.622 56.048 0.210 0.000 1.327 89 H CB -0.711 29.122 29.762 0.117 0.000 1.383 89 H HN 0.075 nan 8.280 nan 0.000 0.508 90 F N 1.368 121.364 119.950 0.077 0.000 2.115 90 F HA -0.277 4.251 4.527 0.002 0.000 0.300 90 F C 1.782 177.518 175.800 -0.107 0.000 1.092 90 F CA 2.063 60.050 58.000 -0.022 0.000 1.245 90 F CB -0.328 38.669 39.000 -0.005 0.000 0.995 90 F HN 0.196 nan 8.300 nan 0.000 0.481 91 D N -1.014 119.204 120.400 -0.304 0.000 2.219 91 D HA -0.173 4.466 4.640 -0.000 0.000 0.205 91 D C 1.912 177.829 176.300 -0.638 0.000 0.970 91 D CA 1.321 54.987 54.000 -0.558 0.000 0.851 91 D CB -0.392 40.141 40.800 -0.444 0.000 0.943 91 D HN 0.424 nan 8.370 nan 0.000 0.488 92 Y N 0.076 120.198 120.300 -0.297 0.000 2.448 92 Y HA -0.014 4.535 4.550 -0.001 0.000 0.289 92 Y C 2.396 178.102 175.900 -0.323 0.000 1.114 92 Y CA 0.048 57.976 58.100 -0.287 0.000 1.235 92 Y CB -0.272 38.025 38.460 -0.272 0.000 1.045 92 Y HN -0.189 nan 8.280 nan 0.000 0.554 93 V N -1.420 118.325 119.914 -0.281 0.000 2.307 93 V HA -0.314 3.806 4.120 -0.000 0.000 0.245 93 V C 2.206 178.152 176.094 -0.246 0.000 1.045 93 V CA 1.797 63.945 62.300 -0.254 0.000 1.024 93 V CB -0.976 30.701 31.823 -0.243 0.000 0.651 93 V HN 0.486 nan 8.190 nan 0.000 0.449 94 C N 0.029 119.109 119.300 -0.368 0.000 2.435 94 C HA -0.123 4.337 4.460 -0.000 0.000 0.279 94 C C 2.503 177.355 174.990 -0.230 0.000 1.321 94 C CA 0.628 59.449 59.018 -0.329 0.000 1.752 94 C CB -1.081 26.359 27.740 -0.499 0.000 1.959 94 C HN 0.579 nan 8.230 nan 0.000 0.500 95 D N 1.171 121.432 120.400 -0.231 0.000 2.104 95 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 95 D C 2.318 178.561 176.300 -0.095 0.000 0.994 95 D CA 1.791 55.700 54.000 -0.152 0.000 0.830 95 D CB -0.465 40.255 40.800 -0.133 0.000 0.959 95 D HN 0.462 nan 8.370 nan 0.000 0.452 96 A N 0.308 123.076 122.820 -0.086 0.000 1.883 96 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 96 A C 2.518 180.065 177.584 -0.061 0.000 1.186 96 A CA 1.571 53.572 52.037 -0.061 0.000 0.624 96 A CB -0.912 18.052 19.000 -0.060 0.000 0.822 96 A HN 0.150 nan 8.150 nan 0.000 0.444 97 V N -0.061 119.806 119.914 -0.077 0.000 2.287 97 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 97 V C 2.764 178.825 176.094 -0.055 0.000 1.053 97 V CA 2.562 64.824 62.300 -0.063 0.000 1.027 97 V CB -1.412 30.368 31.823 -0.072 0.000 0.646 97 V HN 0.645 nan 8.190 nan 0.000 0.447 98 T N -0.560 113.953 114.554 -0.067 0.000 2.607 98 T HA -0.326 4.024 4.350 -0.000 0.000 0.267 98 T C 1.941 176.616 174.700 -0.042 0.000 1.049 98 T CA 2.082 64.148 62.100 -0.056 0.000 1.162 98 T CB -0.317 68.509 68.868 -0.069 0.000 0.863 98 T HN 0.529 nan 8.240 nan 0.000 0.424 99 Q N 0.121 119.896 119.800 -0.042 0.000 2.084 99 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 99 Q C 2.742 178.727 176.000 -0.025 0.000 0.978 99 Q CA 1.370 57.154 55.803 -0.031 0.000 0.844 99 Q CB -0.515 28.206 28.738 -0.028 0.000 0.898 99 Q HN 0.612 nan 8.270 nan 0.000 0.426 100 G N 0.800 109.584 108.800 -0.027 0.000 2.453 100 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 100 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 100 G C 1.367 176.256 174.900 -0.018 0.000 1.201 100 G CA 0.679 45.766 45.100 -0.021 0.000 0.784 100 G HN 0.185 nan 8.290 nan 0.000 0.545 101 L N 0.410 121.620 121.223 -0.021 0.000 2.017 101 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 101 L C 3.222 180.084 176.870 -0.014 0.000 1.073 101 L CA 1.662 56.492 54.840 -0.017 0.000 0.745 101 L CB -1.087 40.961 42.059 -0.019 0.000 0.894 101 L HN 0.199 nan 8.230 nan 0.000 0.432 102 T N -0.729 113.815 114.554 -0.016 0.000 2.684 102 T HA -0.261 4.088 4.350 -0.000 0.000 0.267 102 T C 2.022 176.716 174.700 -0.010 0.000 1.036 102 T CA 1.517 63.609 62.100 -0.013 0.000 1.148 102 T CB -0.279 68.580 68.868 -0.016 0.000 0.863 102 T HN 0.272 nan 8.240 nan 0.000 0.436 103 R N 0.577 121.071 120.500 -0.011 0.000 2.096 103 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 103 R C 2.335 178.632 176.300 -0.005 0.000 1.127 103 R CA 1.171 57.266 56.100 -0.008 0.000 0.968 103 R CB -0.477 29.817 30.300 -0.009 0.000 0.861 103 R HN 0.265 nan 8.270 nan 0.000 0.440 104 V N 1.042 120.953 119.914 -0.006 0.000 2.295 104 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 104 V C 2.492 178.586 176.094 -0.000 0.000 1.049 104 V CA 2.073 64.372 62.300 -0.003 0.000 1.024 104 V CB -0.531 31.289 31.823 -0.005 0.000 0.648 104 V HN 0.586 nan 8.190 nan 0.000 0.447 105 S N 0.377 116.076 115.700 -0.001 0.000 2.370 105 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 105 S C 1.954 176.556 174.600 0.003 0.000 1.033 105 S CA 1.815 60.016 58.200 0.001 0.000 1.011 105 S CB -0.698 62.502 63.200 -0.000 0.000 0.852 105 S HN 0.513 nan 8.310 nan 0.000 0.457 106 L N 1.072 122.295 121.223 0.001 0.000 2.179 106 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 106 L C 2.341 179.212 176.870 0.002 0.000 1.096 106 L CA 1.030 55.870 54.840 0.001 0.000 0.779 106 L CB -0.572 41.487 42.059 -0.001 0.000 0.922 106 L HN 0.204 nan 8.230 nan 0.000 0.443 107 D N -0.115 120.286 120.400 0.002 0.000 2.097 107 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 107 D C 2.271 178.575 176.300 0.006 0.000 0.989 107 D CA 1.874 55.876 54.000 0.003 0.000 0.827 107 D CB 0.014 40.815 40.800 0.003 0.000 0.966 107 D HN 0.304 nan 8.370 nan 0.000 0.456 108 S N -1.392 114.313 115.700 0.008 0.000 2.535 108 S HA 0.126 4.596 4.470 -0.000 0.000 0.214 108 S C 0.629 175.237 174.600 0.013 0.000 0.980 108 S CA 0.146 58.353 58.200 0.012 0.000 0.907 108 S CB 0.356 63.565 63.200 0.015 0.000 0.790 108 S HN -0.030 nan 8.310 nan 0.000 0.510 109 S N 1.030 116.736 115.700 0.010 0.000 3.706 109 S HA -0.113 4.357 4.470 -0.000 0.000 0.363 109 S C -0.208 174.400 174.600 0.015 0.000 0.999 109 S CA 0.958 59.165 58.200 0.011 0.000 1.143 109 S CB -2.126 61.080 63.200 0.011 0.000 0.902 109 S HN 0.812 nan 8.310 nan 0.000 0.476 110 T N 2.018 116.581 114.554 0.015 0.000 2.881 110 T HA 0.500 4.850 4.350 -0.000 0.000 0.290 110 T C -2.960 171.749 174.700 0.014 0.000 1.000 110 T CA -1.443 60.669 62.100 0.019 0.000 0.978 110 T CB 2.008 70.892 68.868 0.026 0.000 0.997 110 T HN -0.189 nan 8.240 nan 0.000 0.443 111 P HA 0.205 nan 4.420 nan 0.000 0.265 111 P C -0.612 176.692 177.300 0.007 0.000 1.222 111 P CA -0.315 62.791 63.100 0.010 0.000 0.767 111 P CB 0.112 31.820 31.700 0.012 0.000 0.801 112 I N 2.850 123.421 120.570 0.002 0.000 2.361 112 I HA 0.300 4.469 4.170 -0.000 0.000 0.282 112 I C 0.771 176.885 176.117 -0.004 0.000 1.075 112 I CA -1.283 60.015 61.300 -0.003 0.000 1.205 112 I CB 0.138 38.135 38.000 -0.006 0.000 1.406 112 I HN 0.269 nan 8.210 nan 0.000 0.481 113 A N 5.170 127.988 122.820 -0.003 0.000 2.511 113 A HA 0.077 4.396 4.320 -0.000 0.000 0.242 113 A C 0.404 177.986 177.584 -0.004 0.000 1.069 113 A CA 0.010 52.046 52.037 -0.002 0.000 0.763 113 A CB -0.193 18.807 19.000 0.000 0.000 1.001 113 A HN 0.780 nan 8.150 nan 0.000 0.498 114 N N 1.441 120.139 118.700 -0.003 0.000 2.527 114 N HA 0.464 5.203 4.740 -0.000 0.000 0.236 114 N C 0.407 175.917 175.510 0.000 0.000 0.999 114 N CA 0.226 53.273 53.050 -0.004 0.000 0.935 114 N CB 0.634 39.116 38.487 -0.008 0.000 1.132 114 N HN 0.679 nan 8.380 nan 0.000 0.511 115 G N 2.362 111.163 108.800 0.003 0.000 4.547 115 G HA2 0.215 4.175 3.960 -0.000 0.000 0.301 115 G HA3 0.215 4.175 3.960 -0.000 0.000 0.301 115 G C -0.572 174.336 174.900 0.014 0.000 1.240 115 G CA -0.141 44.964 45.100 0.008 0.000 0.970 115 G HN 0.395 nan 8.290 nan 0.000 0.574 116 V N 2.016 121.937 119.914 0.011 0.000 2.333 116 V HA 0.281 4.401 4.120 -0.000 0.000 0.274 116 V C -0.048 176.061 176.094 0.025 0.000 1.028 116 V CA -0.936 61.375 62.300 0.018 0.000 0.851 116 V CB 1.233 33.059 31.823 0.006 0.000 1.000 116 V HN 0.152 nan 8.190 nan 0.000 0.456 117 L N 5.263 126.509 121.223 0.037 0.000 2.456 117 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 117 L C 0.800 177.713 176.870 0.073 0.000 1.189 117 L CA 0.772 55.639 54.840 0.045 0.000 0.846 117 L CB 1.068 43.150 42.059 0.038 0.000 1.111 117 L HN 0.890 nan 8.230 nan 0.000 0.475 118 T N -0.938 113.671 114.554 0.092 0.000 3.008 118 T HA 0.640 4.990 4.350 -0.000 0.000 0.328 118 T C -0.163 174.635 174.700 0.164 0.000 1.020 118 T CA -0.616 61.599 62.100 0.192 0.000 1.043 118 T CB 0.882 69.866 68.868 0.193 0.000 1.010 118 T HN 0.690 nan 8.240 nan 0.000 0.466 119 T N 0.767 115.373 114.554 0.086 0.000 2.926 119 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 119 T C 0.565 175.155 174.700 -0.183 0.000 1.054 119 T CA -0.937 61.145 62.100 -0.031 0.000 1.015 119 T CB 1.607 70.454 68.868 -0.036 0.000 1.167 119 T HN 0.242 nan 8.240 nan 0.000 0.526 120 N N 0.550 119.153 118.700 -0.161 0.000 2.368 120 N HA 0.144 4.884 4.740 -0.000 0.000 0.176 120 N C 0.843 176.257 175.510 -0.161 0.000 1.021 120 N CA 0.913 53.836 53.050 -0.211 0.000 0.888 120 N CB 0.030 38.433 38.487 -0.141 0.000 0.995 120 N HN 0.942 nan 8.380 nan 0.000 0.437 121 T N -2.717 111.772 114.554 -0.109 0.000 2.887 121 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 121 T C 0.742 175.395 174.700 -0.078 0.000 1.087 121 T CA -0.732 61.318 62.100 -0.083 0.000 1.009 121 T CB 2.374 71.207 68.868 -0.059 0.000 1.203 121 T HN -0.203 nan 8.240 nan 0.000 0.518 122 E N 0.437 120.594 120.200 -0.071 0.000 2.106 122 E HA -0.134 4.215 4.350 -0.000 0.000 0.192 122 E C 1.732 178.296 176.600 -0.060 0.000 0.984 122 E CA 1.309 57.659 56.400 -0.083 0.000 0.806 122 E CB -0.008 29.652 29.700 -0.067 0.000 0.750 122 E HN 0.716 nan 8.360 nan 0.000 0.458 123 E N 1.108 121.282 120.200 -0.043 0.000 2.058 123 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 123 E C 2.112 178.695 176.600 -0.029 0.000 0.997 123 E CA 1.223 57.604 56.400 -0.030 0.000 0.801 123 E CB -0.221 29.464 29.700 -0.025 0.000 0.746 123 E HN 0.255 nan 8.360 nan 0.000 0.450 124 Q N 0.043 119.823 119.800 -0.034 0.000 2.096 124 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 124 Q C 2.254 178.239 176.000 -0.024 0.000 0.982 124 Q CA 1.582 57.368 55.803 -0.028 0.000 0.850 124 Q CB -0.285 28.434 28.738 -0.033 0.000 0.901 124 Q HN 0.347 nan 8.270 nan 0.000 0.422 125 A N 0.691 123.490 122.820 -0.034 0.000 1.877 125 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 125 A C 2.066 179.639 177.584 -0.019 0.000 1.186 125 A CA 1.123 53.143 52.037 -0.028 0.000 0.620 125 A CB -0.702 18.267 19.000 -0.052 0.000 0.822 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 L N -0.787 120.421 121.223 -0.025 0.000 2.127 126 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 126 L C 2.064 178.929 176.870 -0.007 0.000 1.089 126 L CA 1.724 56.556 54.840 -0.014 0.000 0.757 126 L CB -0.444 41.606 42.059 -0.016 0.000 0.899 126 L HN 0.372 nan 8.230 nan 0.000 0.434 127 D N -0.497 119.898 120.400 -0.009 0.000 2.363 127 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 127 D C 1.623 177.922 176.300 -0.002 0.000 0.994 127 D CA 0.592 54.588 54.000 -0.006 0.000 0.890 127 D CB 0.278 41.073 40.800 -0.008 0.000 0.906 127 D HN 0.100 nan 8.370 nan 0.000 0.530 128 R N -1.005 119.494 120.500 -0.001 0.000 2.543 128 R HA 0.419 4.759 4.340 -0.000 0.000 0.323 128 R C 0.951 177.255 176.300 0.006 0.000 1.002 128 R CA 0.115 56.217 56.100 0.003 0.000 1.106 128 R CB 1.090 31.392 30.300 0.004 0.000 1.280 128 R HN -0.019 nan 8.270 nan 0.000 0.549 129 A N 0.044 122.868 122.820 0.006 0.000 2.140 129 A HA 0.360 4.680 4.320 -0.000 0.000 0.209 129 A C 1.287 178.877 177.584 0.010 0.000 1.181 129 A CA 0.692 52.735 52.037 0.011 0.000 0.824 129 A CB 0.356 19.363 19.000 0.012 0.000 0.879 129 A HN 0.306 nan 8.150 nan 0.000 0.480 130 G N -0.544 108.261 108.800 0.007 0.000 2.167 130 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.194 130 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.194 130 G C -0.063 174.841 174.900 0.007 0.000 1.027 130 G CA 0.069 45.173 45.100 0.007 0.000 0.717 130 G HN 0.369 nan 8.290 nan 0.000 0.501 131 L N -0.306 120.921 121.223 0.006 0.000 2.456 131 L HA 0.343 4.683 4.340 -0.000 0.000 0.257 131 L C 0.036 176.908 176.870 0.004 0.000 1.162 131 L CA -1.837 53.006 54.840 0.006 0.000 0.808 131 L CB 0.354 42.416 42.059 0.005 0.000 1.136 131 L HN -0.077 nan 8.230 nan 0.000 0.466 132 P HA -0.240 nan 4.420 nan 0.000 0.222 132 P C 0.898 178.200 177.300 0.002 0.000 1.157 132 P CA 1.959 65.061 63.100 0.003 0.000 0.905 132 P CB -0.195 31.507 31.700 0.003 0.000 0.792 133 T N -4.957 109.598 114.554 0.001 0.000 3.248 133 T HA 0.315 4.665 4.350 -0.000 0.000 0.271 133 T C 0.357 175.057 174.700 -0.000 0.000 1.005 133 T CA -0.498 61.602 62.100 0.000 0.000 0.902 133 T CB -0.604 68.264 68.868 -0.000 0.000 1.102 133 T HN -0.139 nan 8.240 nan 0.000 0.548 134 S N 0.784 116.484 115.700 0.001 0.000 2.601 134 S HA 0.637 5.107 4.470 -0.000 0.000 0.271 134 S C 1.588 176.188 174.600 0.000 0.000 1.305 134 S CA -0.305 57.895 58.200 0.000 0.000 1.022 134 S CB 1.233 64.434 63.200 0.002 0.000 0.940 134 S HN 0.589 nan 8.310 nan 0.000 0.525 135 A N 1.784 124.604 122.820 -0.000 0.000 2.016 135 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 135 A C 0.669 178.254 177.584 0.001 0.000 1.162 135 A CA 0.835 52.872 52.037 -0.000 0.000 0.662 135 A CB -0.025 18.974 19.000 -0.001 0.000 0.812 135 A HN 0.814 nan 8.150 nan 0.000 0.450 136 E N -1.872 118.329 120.200 0.002 0.000 2.445 136 E HA 0.331 4.681 4.350 -0.000 0.000 0.279 136 E C -1.942 174.661 176.600 0.004 0.000 1.018 136 E CA -0.725 55.676 56.400 0.003 0.000 0.816 136 E CB 1.498 31.200 29.700 0.003 0.000 1.356 136 E HN 0.159 nan 8.360 nan 0.000 0.462 137 D N 1.176 121.579 120.400 0.005 0.000 2.358 137 D HA 0.149 4.789 4.640 -0.000 0.000 0.253 137 D C -0.035 176.270 176.300 0.008 0.000 1.288 137 D CA -0.269 53.735 54.000 0.007 0.000 0.950 137 D CB 1.165 41.969 40.800 0.007 0.000 1.197 137 D HN 0.186 nan 8.370 nan 0.000 0.550 138 K N 1.485 121.891 120.400 0.009 0.000 2.148 138 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 138 K C 1.932 178.538 176.600 0.010 0.000 1.050 138 K CA 1.236 57.529 56.287 0.010 0.000 0.942 138 K CB -0.220 32.287 32.500 0.012 0.000 0.724 138 K HN 0.491 nan 8.250 nan 0.000 0.446 139 G N -0.135 108.672 108.800 0.012 0.000 2.422 139 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 139 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 139 G C 1.545 176.450 174.900 0.009 0.000 1.146 139 G CA 0.967 46.074 45.100 0.011 0.000 0.769 139 G HN 0.387 nan 8.290 nan 0.000 0.547 140 A N 0.377 123.202 122.820 0.009 0.000 1.872 140 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 140 A C 2.317 179.905 177.584 0.007 0.000 1.187 140 A CA 1.719 53.761 52.037 0.007 0.000 0.614 140 A CB -0.417 18.587 19.000 0.007 0.000 0.826 140 A HN 0.405 nan 8.150 nan 0.000 0.442 141 Q N -0.353 119.451 119.800 0.006 0.000 2.061 141 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 141 Q C 2.407 178.410 176.000 0.005 0.000 0.984 141 Q CA 1.630 57.436 55.803 0.005 0.000 0.846 141 Q CB -0.447 28.294 28.738 0.005 0.000 0.902 141 Q HN 0.676 nan 8.270 nan 0.000 0.421 142 A N 0.475 123.298 122.820 0.006 0.000 1.902 142 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 142 A C 2.255 179.842 177.584 0.005 0.000 1.181 142 A CA 1.964 54.004 52.037 0.005 0.000 0.623 142 A CB -0.909 18.094 19.000 0.005 0.000 0.818 142 A HN 0.353 nan 8.150 nan 0.000 0.443 143 T N -0.437 114.121 114.554 0.006 0.000 2.777 143 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 143 T C 1.839 176.544 174.700 0.008 0.000 1.040 143 T CA 1.430 63.535 62.100 0.007 0.000 1.141 143 T CB -0.389 68.483 68.868 0.008 0.000 0.868 143 T HN 0.144 nan 8.240 nan 0.000 0.444 144 V N 1.687 121.605 119.914 0.007 0.000 2.490 144 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 144 V C 2.837 178.934 176.094 0.006 0.000 1.061 144 V CA 1.601 63.905 62.300 0.006 0.000 1.064 144 V CB -1.122 30.704 31.823 0.005 0.000 0.670 144 V HN 0.531 nan 8.190 nan 0.000 0.461 145 A N -0.112 122.711 122.820 0.006 0.000 1.898 145 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 145 A C 2.425 180.013 177.584 0.007 0.000 1.181 145 A CA 1.872 53.912 52.037 0.005 0.000 0.620 145 A CB -0.688 18.314 19.000 0.004 0.000 0.819 145 A HN 0.537 nan 8.150 nan 0.000 0.442 146 A N -0.063 122.762 122.820 0.007 0.000 1.855 146 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 146 A C 2.171 179.763 177.584 0.013 0.000 1.191 146 A CA 1.469 53.512 52.037 0.010 0.000 0.613 146 A CB -0.710 18.296 19.000 0.010 0.000 0.829 146 A HN 0.453 nan 8.150 nan 0.000 0.442 147 L N -0.751 120.480 121.223 0.012 0.000 2.042 147 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 147 L C 3.087 179.963 176.870 0.010 0.000 1.076 147 L CA 1.215 56.062 54.840 0.013 0.000 0.749 147 L CB -0.586 41.480 42.059 0.011 0.000 0.893 147 L HN 0.467 nan 8.230 nan 0.000 0.432 148 A N -0.430 122.395 122.820 0.008 0.000 1.898 148 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 148 A C 2.335 179.924 177.584 0.008 0.000 1.181 148 A CA 2.080 54.121 52.037 0.007 0.000 0.620 148 A CB -0.790 18.214 19.000 0.006 0.000 0.819 148 A HN 0.404 nan 8.150 nan 0.000 0.442 149 T N 0.334 114.894 114.554 0.009 0.000 2.867 149 T HA 0.073 4.423 4.350 -0.000 0.000 0.268 149 T C 2.157 176.865 174.700 0.013 0.000 1.057 149 T CA 1.223 63.330 62.100 0.011 0.000 1.136 149 T CB -0.349 68.525 68.868 0.010 0.000 0.874 149 T HN 0.556 nan 8.240 nan 0.000 0.466 150 A N 1.520 124.349 122.820 0.014 0.000 1.902 150 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 150 A C 2.290 179.882 177.584 0.013 0.000 1.181 150 A CA 1.093 53.140 52.037 0.017 0.000 0.623 150 A CB -0.826 18.186 19.000 0.020 0.000 0.818 150 A HN 0.465 nan 8.150 nan 0.000 0.443 151 L N -0.916 120.313 121.223 0.009 0.000 2.046 151 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 151 L C 2.803 179.677 176.870 0.006 0.000 1.077 151 L CA 1.712 56.554 54.840 0.002 0.000 0.747 151 L CB -0.934 41.125 42.059 -0.001 0.000 0.896 151 L HN 0.335 nan 8.230 nan 0.000 0.432 152 T N 0.352 114.913 114.554 0.012 0.000 2.674 152 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 152 T C 1.976 176.693 174.700 0.028 0.000 1.039 152 T CA 1.260 63.371 62.100 0.018 0.000 1.150 152 T CB -0.249 68.628 68.868 0.015 0.000 0.864 152 T HN 0.187 nan 8.240 nan 0.000 0.427 153 L N 0.761 121.999 121.223 0.025 0.000 2.083 153 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 153 L C 2.782 179.680 176.870 0.046 0.000 1.083 153 L CA 1.293 56.152 54.840 0.032 0.000 0.752 153 L CB -0.478 41.596 42.059 0.025 0.000 0.899 153 L HN 0.189 nan 8.230 nan 0.000 0.433 154 R N 0.408 120.931 120.500 0.038 0.000 2.091 154 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 154 R C 2.175 178.524 176.300 0.082 0.000 1.136 154 R CA 1.548 57.674 56.100 0.043 0.000 0.959 154 R CB -0.347 29.956 30.300 0.005 0.000 0.856 154 R HN 0.234 nan 8.270 nan 0.000 0.437 155 E N 0.289 120.528 120.200 0.066 0.000 2.076 155 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 155 E C 1.993 178.740 176.600 0.245 0.000 0.979 155 E CA 1.089 57.563 56.400 0.124 0.000 0.807 155 E CB -0.042 29.689 29.700 0.052 0.000 0.761 155 E HN 0.428 nan 8.360 nan 0.000 0.454 156 L N 0.443 121.739 121.223 0.122 0.000 2.046 156 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 156 L C 1.818 178.717 176.870 0.050 0.000 1.077 156 L CA 0.877 55.761 54.840 0.074 0.000 0.747 156 L CB -0.218 41.865 42.059 0.040 0.000 0.896 156 L HN -0.056 nan 8.230 nan 0.000 0.432 157 R N -0.181 120.365 120.500 0.076 0.000 2.747 157 R HA 0.333 4.673 4.340 -0.000 0.000 0.278 157 R C 0.257 176.563 176.300 0.009 0.000 1.153 157 R CA -0.113 56.013 56.100 0.042 0.000 1.206 157 R CB 0.141 30.474 30.300 0.054 0.000 1.161 157 R HN 0.099 nan 8.270 nan 0.000 0.589 158 A N 2.246 125.055 122.820 -0.018 0.000 2.484 158 A HA 0.126 4.446 4.320 -0.000 0.000 0.268 158 A C -0.351 177.231 177.584 -0.003 0.000 1.114 158 A CA 0.226 52.219 52.037 -0.073 0.000 0.780 158 A CB -0.531 18.449 19.000 -0.034 0.000 1.061 158 A HN 0.828 nan 8.150 nan 0.000 0.505 159 H N 0.017 119.086 119.070 -0.000 0.000 3.017 159 H HA 0.720 5.276 4.556 -0.000 0.000 0.346 159 H C -0.896 174.432 175.328 -0.000 0.000 1.286 159 H CA -0.443 55.604 56.048 -0.000 0.000 1.120 159 H CB 1.080 30.842 29.762 -0.000 0.000 1.860 159 H HN 0.478 nan 8.280 nan 0.000 0.542 160 S N 0.000 115.809 115.700 0.181 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.257 58.200 0.095 0.000 1.107 160 S CB 0.000 63.230 63.200 0.051 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517