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 1w19_1_E DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.583 177.584 -0.001 0.000 1.274 15 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 15 A CB 0.000 19.000 19.000 0.000 0.000 0.831 16 S N -0.340 115.359 115.700 -0.002 0.000 2.447 16 S HA 0.071 4.543 4.470 0.004 0.000 0.233 16 S C 1.675 176.274 174.600 -0.002 0.000 1.006 16 S CA 1.649 59.849 58.200 0.000 0.000 0.957 16 S CB -0.471 62.728 63.200 -0.000 0.000 0.773 16 S HN 1.224 nan 8.310 nan 0.000 0.507 17 G N 1.013 109.809 108.800 -0.006 0.000 2.985 17 G HA2 0.284 4.246 3.960 0.004 0.000 0.209 17 G HA3 0.284 4.246 3.960 0.004 0.000 0.209 17 G C 0.364 175.258 174.900 -0.010 0.000 1.165 17 G CA 0.337 45.431 45.100 -0.010 0.000 0.776 17 G HN 0.605 nan 8.290 nan 0.000 0.541 18 V N -0.097 119.815 119.914 -0.003 0.000 2.649 18 V HA 0.618 4.740 4.120 0.004 0.000 0.292 18 V C -0.281 175.823 176.094 0.017 0.000 1.055 18 V CA -1.111 61.191 62.300 0.002 0.000 1.023 18 V CB 1.042 32.868 31.823 0.005 0.000 0.992 18 V HN 0.187 nan 8.190 nan 0.000 0.480 19 R N 5.025 125.538 120.500 0.022 0.000 2.204 19 R HA 0.581 4.924 4.340 0.004 0.000 0.341 19 R C -0.753 175.640 176.300 0.156 0.000 1.035 19 R CA -0.306 55.824 56.100 0.050 0.000 0.887 19 R CB 1.036 31.305 30.300 -0.052 0.000 1.114 19 R HN 0.771 nan 8.270 nan 0.000 0.473 20 L N 2.312 123.638 121.223 0.172 0.000 2.317 20 L HA 0.772 5.114 4.340 0.004 0.000 0.281 20 L C -0.819 176.107 176.870 0.093 0.000 1.024 20 L CA -0.338 54.576 54.840 0.123 0.000 0.810 20 L CB 1.721 43.812 42.059 0.054 0.000 1.240 20 L HN 0.689 nan 8.230 nan 0.000 0.427 21 A N 5.840 128.594 122.820 -0.110 0.000 2.374 21 A HA 0.869 5.192 4.320 0.004 0.000 0.317 21 A C -1.067 176.426 177.584 -0.151 0.000 1.094 21 A CA -0.525 51.326 52.037 -0.311 0.000 0.765 21 A CB 0.988 19.527 19.000 -0.767 0.000 1.268 21 A HN 0.657 nan 8.150 nan 0.000 0.438 22 I N 1.657 122.156 120.570 -0.117 0.000 2.499 22 I HA 0.447 4.619 4.170 0.004 0.000 0.288 22 I C -0.807 175.274 176.117 -0.061 0.000 1.048 22 I CA -0.913 60.348 61.300 -0.066 0.000 1.062 22 I CB 2.011 39.990 38.000 -0.035 0.000 1.238 22 I HN 0.403 nan 8.210 nan 0.000 0.426 23 V N 6.135 126.020 119.914 -0.048 0.000 2.409 23 V HA 0.885 5.007 4.120 0.004 0.000 0.291 23 V C -0.458 175.629 176.094 -0.012 0.000 1.020 23 V CA -0.070 62.210 62.300 -0.032 0.000 0.848 23 V CB 1.449 33.250 31.823 -0.037 0.000 0.990 23 V HN 0.821 nan 8.190 nan 0.000 0.430 24 A N 5.276 128.096 122.820 0.001 0.000 2.330 24 A HA 0.821 5.143 4.320 0.004 0.000 0.313 24 A C 0.184 177.788 177.584 0.033 0.000 1.124 24 A CA -0.047 52.000 52.037 0.018 0.000 0.774 24 A CB 1.479 20.491 19.000 0.021 0.000 1.198 24 A HN 1.455 nan 8.150 nan 0.000 0.465 25 S N 1.628 117.356 115.700 0.046 0.000 2.626 25 S HA 0.425 4.897 4.470 0.004 0.000 0.257 25 S C 0.687 175.346 174.600 0.099 0.000 1.288 25 S CA 0.387 58.631 58.200 0.073 0.000 0.980 25 S CB 0.947 64.192 63.200 0.076 0.000 0.975 25 S HN 0.719 nan 8.310 nan 0.000 0.577 26 S N -1.738 114.047 115.700 0.142 0.000 2.649 26 S HA 0.214 4.687 4.470 0.004 0.000 0.246 26 S C -0.608 174.075 174.600 0.138 0.000 1.057 26 S CA -0.559 57.711 58.200 0.117 0.000 1.051 26 S CB -0.157 63.087 63.200 0.073 0.000 1.018 26 S HN 0.678 nan 8.310 nan 0.000 0.569 27 W N 4.522 125.796 121.300 -0.043 0.000 2.322 27 W HA 0.255 4.918 4.660 0.004 0.000 0.328 27 W C 0.449 176.896 176.519 -0.120 0.000 1.395 27 W CA 0.851 58.105 57.345 -0.152 0.000 1.267 27 W CB -0.208 29.145 29.460 -0.178 0.000 1.259 27 W HN 0.373 nan 8.180 nan 0.000 0.560 28 H N 1.608 120.768 119.070 0.150 0.000 2.929 28 H HA -0.145 4.414 4.556 0.003 0.000 0.341 28 H C 1.248 176.616 175.328 0.066 0.000 1.258 28 H CA 0.654 56.761 56.048 0.099 0.000 1.185 28 H CB -1.469 28.380 29.762 0.144 0.000 1.553 28 H HN 0.787 nan 8.280 nan 0.000 0.438 29 G N 0.944 109.794 108.800 0.084 0.000 2.418 29 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 29 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 29 G C 1.665 176.601 174.900 0.059 0.000 1.158 29 G CA 0.908 46.040 45.100 0.054 0.000 0.771 29 G HN 0.424 nan 8.290 nan 0.000 0.545 30 K N -0.126 120.309 120.400 0.058 0.000 2.097 30 K HA 0.041 4.363 4.320 0.004 0.000 0.206 30 K C 2.423 179.055 176.600 0.053 0.000 1.049 30 K CA 0.933 57.248 56.287 0.045 0.000 0.933 30 K CB -0.202 32.320 32.500 0.037 0.000 0.717 30 K HN 0.361 nan 8.250 nan 0.000 0.442 31 I N 0.564 121.181 120.570 0.077 0.000 2.286 31 I HA -0.294 3.878 4.170 0.004 0.000 0.245 31 I C 2.403 178.563 176.117 0.071 0.000 1.104 31 I CA 0.717 62.059 61.300 0.069 0.000 1.397 31 I CB -0.400 37.645 38.000 0.076 0.000 1.072 31 I HN 0.206 nan 8.210 nan 0.000 0.417 32 C N 0.929 120.285 119.300 0.092 0.000 2.413 32 C HA -0.183 4.279 4.460 0.004 0.000 0.276 32 C C 2.460 177.481 174.990 0.050 0.000 1.236 32 C CA 0.979 60.044 59.018 0.077 0.000 1.735 32 C CB -1.011 26.783 27.740 0.090 0.000 2.031 32 C HN 0.520 nan 8.230 nan 0.000 0.474 33 D N 0.840 121.266 120.400 0.044 0.000 2.144 33 D HA -0.062 4.581 4.640 0.004 0.000 0.199 33 D C 2.264 178.579 176.300 0.025 0.000 0.984 33 D CA 1.587 55.605 54.000 0.030 0.000 0.834 33 D CB -0.509 40.306 40.800 0.025 0.000 0.955 33 D HN 0.509 nan 8.370 nan 0.000 0.465 34 A N 0.564 123.401 122.820 0.028 0.000 1.902 34 A HA -0.115 4.207 4.320 0.004 0.000 0.217 34 A C 2.346 179.943 177.584 0.021 0.000 1.181 34 A CA 0.884 52.934 52.037 0.022 0.000 0.623 34 A CB -0.774 18.239 19.000 0.022 0.000 0.818 34 A HN 0.211 nan 8.150 nan 0.000 0.443 35 L N -1.107 120.131 121.223 0.026 0.000 2.042 35 L HA -0.182 4.161 4.340 0.004 0.000 0.210 35 L C 2.534 179.414 176.870 0.017 0.000 1.076 35 L CA 1.107 55.961 54.840 0.022 0.000 0.749 35 L CB -0.551 41.525 42.059 0.028 0.000 0.893 35 L HN 0.432 nan 8.230 nan 0.000 0.432 36 L N 0.267 121.501 121.223 0.019 0.000 2.093 36 L HA -0.215 4.128 4.340 0.004 0.000 0.208 36 L C 2.003 178.879 176.870 0.011 0.000 1.085 36 L CA 1.899 56.747 54.840 0.014 0.000 0.755 36 L CB -0.634 41.434 42.059 0.015 0.000 0.904 36 L HN 0.228 nan 8.230 nan 0.000 0.435 37 D N -1.049 119.359 120.400 0.012 0.000 2.097 37 D HA -0.150 4.492 4.640 0.004 0.000 0.195 37 D C 2.172 178.477 176.300 0.009 0.000 0.989 37 D CA 1.484 55.490 54.000 0.010 0.000 0.827 37 D CB -0.388 40.419 40.800 0.011 0.000 0.966 37 D HN 0.382 nan 8.370 nan 0.000 0.456 38 G N -0.062 108.744 108.800 0.009 0.000 2.418 38 G HA2 -0.155 3.808 3.960 0.004 0.000 0.217 38 G HA3 -0.155 3.808 3.960 0.004 0.000 0.217 38 G C 1.702 176.606 174.900 0.007 0.000 1.158 38 G CA 1.112 46.217 45.100 0.008 0.000 0.771 38 G HN 0.435 nan 8.290 nan 0.000 0.545 39 A N 0.953 123.777 122.820 0.007 0.000 1.858 39 A HA -0.022 4.300 4.320 0.004 0.000 0.216 39 A C 2.432 180.018 177.584 0.005 0.000 1.190 39 A CA 1.644 53.684 52.037 0.005 0.000 0.617 39 A CB -0.445 18.557 19.000 0.003 0.000 0.827 39 A HN 0.334 nan 8.150 nan 0.000 0.443 40 R N -0.354 120.150 120.500 0.005 0.000 2.105 40 R HA -0.134 4.209 4.340 0.004 0.000 0.239 40 R C 2.203 178.507 176.300 0.006 0.000 1.135 40 R CA 1.747 57.851 56.100 0.006 0.000 0.967 40 R CB -0.270 30.034 30.300 0.007 0.000 0.861 40 R HN 0.522 nan 8.270 nan 0.000 0.442 41 K N 0.014 120.418 120.400 0.006 0.000 2.103 41 K HA -0.046 4.277 4.320 0.004 0.000 0.204 41 K C 2.080 178.684 176.600 0.006 0.000 1.052 41 K CA 0.963 57.253 56.287 0.006 0.000 0.945 41 K CB 0.020 32.523 32.500 0.006 0.000 0.722 41 K HN -0.030 nan 8.250 nan 0.000 0.443 42 V N 1.583 121.500 119.914 0.005 0.000 2.295 42 V HA -0.290 3.832 4.120 0.004 0.000 0.246 42 V C 2.366 178.463 176.094 0.006 0.000 1.049 42 V CA 2.130 64.433 62.300 0.005 0.000 1.024 42 V CB -0.748 31.078 31.823 0.005 0.000 0.648 42 V HN 0.364 nan 8.190 nan 0.000 0.447 43 A N 0.045 122.869 122.820 0.006 0.000 1.892 43 A HA -0.210 4.112 4.320 0.004 0.000 0.218 43 A C 2.396 179.985 177.584 0.008 0.000 1.188 43 A CA 2.508 54.550 52.037 0.008 0.000 0.631 43 A CB -0.879 18.127 19.000 0.010 0.000 0.822 43 A HN 0.615 nan 8.150 nan 0.000 0.447 44 A N -0.843 121.982 122.820 0.008 0.000 1.968 44 A HA 0.208 4.530 4.320 0.004 0.000 0.217 44 A C 2.363 179.951 177.584 0.006 0.000 1.169 44 A CA 1.709 53.751 52.037 0.007 0.000 0.638 44 A CB -1.212 17.792 19.000 0.007 0.000 0.812 44 A HN 0.743 nan 8.150 nan 0.000 0.446 45 G N -1.061 107.742 108.800 0.005 0.000 2.422 45 G HA2 -0.191 3.771 3.960 0.004 0.000 0.218 45 G HA3 -0.191 3.771 3.960 0.004 0.000 0.218 45 G C 1.264 176.167 174.900 0.004 0.000 1.140 45 G CA 1.302 46.405 45.100 0.005 0.000 0.775 45 G HN 0.519 nan 8.290 nan 0.000 0.545 46 C N 0.694 119.997 119.300 0.005 0.000 2.573 46 C HA 0.499 4.962 4.460 0.004 0.000 0.273 46 C C 2.092 177.085 174.990 0.004 0.000 1.346 46 C CA 0.024 59.045 59.018 0.004 0.000 1.702 46 C CB -1.104 26.639 27.740 0.005 0.000 1.751 46 C HN 0.806 nan 8.230 nan 0.000 0.583 47 G N 0.335 109.138 108.800 0.005 0.000 2.159 47 G HA2 -0.194 3.768 3.960 0.004 0.000 0.227 47 G HA3 -0.194 3.768 3.960 0.004 0.000 0.227 47 G C -0.118 174.786 174.900 0.007 0.000 0.986 47 G CA -0.383 44.720 45.100 0.005 0.000 0.651 47 G HN 0.504 nan 8.290 nan 0.000 0.523 48 L N 1.297 122.525 121.223 0.009 0.000 2.313 48 L HA 0.429 4.771 4.340 0.004 0.000 0.273 48 L C 0.261 177.139 176.870 0.013 0.000 1.028 48 L CA -0.876 53.972 54.840 0.013 0.000 0.871 48 L CB 1.150 43.219 42.059 0.017 0.000 1.242 48 L HN -0.066 nan 8.230 nan 0.000 0.434 49 D N 0.719 121.126 120.400 0.012 0.000 2.333 49 D HA -0.059 4.583 4.640 0.004 0.000 0.208 49 D C 0.399 176.708 176.300 0.014 0.000 0.984 49 D CA 1.021 55.028 54.000 0.011 0.000 0.873 49 D CB 0.578 41.384 40.800 0.009 0.000 0.935 49 D HN 0.498 nan 8.370 nan 0.000 0.521 50 D N 0.822 121.233 120.400 0.019 0.000 2.886 50 D HA 0.135 4.777 4.640 0.004 0.000 0.355 50 D C -2.328 173.994 176.300 0.036 0.000 1.274 50 D CA -1.425 52.590 54.000 0.024 0.000 0.836 50 D CB 0.742 41.555 40.800 0.022 0.000 1.109 50 D HN -0.093 nan 8.370 nan 0.000 0.488 51 P HA 0.126 nan 4.420 nan 0.000 0.271 51 P C -0.239 177.086 177.300 0.043 0.000 1.218 51 P CA -0.274 62.853 63.100 0.046 0.000 0.780 51 P CB 0.866 32.579 31.700 0.023 0.000 0.901 52 T N 1.568 116.161 114.554 0.064 0.000 2.817 52 T HA 0.216 4.568 4.350 0.004 0.000 0.295 52 T C 0.251 174.924 174.700 -0.044 0.000 0.958 52 T CA -0.016 62.100 62.100 0.027 0.000 1.157 52 T CB -0.084 68.815 68.868 0.051 0.000 0.898 52 T HN 0.136 nan 8.240 nan 0.000 0.536 53 V N 4.987 124.889 119.914 -0.020 0.000 2.487 53 V HA 0.534 4.656 4.120 0.004 0.000 0.298 53 V C -0.179 175.904 176.094 -0.019 0.000 1.028 53 V CA -0.711 61.574 62.300 -0.025 0.000 0.860 53 V CB 1.921 33.739 31.823 -0.008 0.000 0.991 53 V HN 0.674 nan 8.190 nan 0.000 0.427 54 V N 5.253 125.152 119.914 -0.025 0.000 2.789 54 V HA 0.676 4.798 4.120 0.004 0.000 0.311 54 V C -0.507 175.584 176.094 -0.006 0.000 1.073 54 V CA -0.947 61.345 62.300 -0.015 0.000 0.921 54 V CB 2.495 34.303 31.823 -0.023 0.000 1.009 54 V HN 0.742 nan 8.190 nan 0.000 0.426 55 R N 2.402 122.905 120.500 0.005 0.000 2.460 55 R HA 0.785 5.127 4.340 0.004 0.000 0.303 55 R C -0.552 175.760 176.300 0.020 0.000 0.968 55 R CA -0.465 55.644 56.100 0.015 0.000 0.889 55 R CB 1.807 32.118 30.300 0.018 0.000 1.123 55 R HN 0.696 nan 8.270 nan 0.000 0.455 56 V N -0.203 119.729 119.914 0.030 0.000 3.126 56 V HA 0.428 4.550 4.120 0.004 0.000 0.314 56 V C 0.830 176.965 176.094 0.069 0.000 1.138 56 V CA -0.944 61.379 62.300 0.039 0.000 1.034 56 V CB 1.659 33.498 31.823 0.028 0.000 1.075 56 V HN 0.547 nan 8.190 nan 0.000 0.442 57 L N 1.853 123.129 121.223 0.088 0.000 1.982 57 L HA 0.588 4.930 4.340 0.004 0.000 0.206 57 L C 1.124 178.143 176.870 0.247 0.000 1.078 57 L CA 2.403 57.337 54.840 0.157 0.000 0.749 57 L CB -0.730 41.425 42.059 0.159 0.000 0.894 57 L HN 1.080 nan 8.230 nan 0.000 0.436 58 G N -3.249 105.641 108.800 0.151 0.000 2.568 58 G HA2 0.487 4.449 3.960 0.004 0.000 0.313 58 G HA3 0.487 4.449 3.960 0.004 0.000 0.313 58 G C 0.441 175.320 174.900 -0.035 0.000 1.227 58 G CA -0.095 45.017 45.100 0.019 0.000 0.979 58 G HN 0.440 nan 8.290 nan 0.000 0.486 59 A N 0.085 122.848 122.820 -0.094 0.000 1.978 59 A HA -0.046 4.276 4.320 0.004 0.000 0.220 59 A C 2.229 179.766 177.584 -0.078 0.000 1.170 59 A CA 1.255 53.248 52.037 -0.074 0.000 0.636 59 A CB -0.390 18.551 19.000 -0.099 0.000 0.810 59 A HN 0.507 nan 8.150 nan 0.000 0.448 60 I N -0.128 120.382 120.570 -0.100 0.000 2.423 60 I HA -0.190 3.982 4.170 0.004 0.000 0.254 60 I C 1.896 177.988 176.117 -0.042 0.000 1.151 60 I CA 1.526 62.780 61.300 -0.077 0.000 1.421 60 I CB -1.351 36.604 38.000 -0.075 0.000 1.079 60 I HN 0.330 nan 8.210 nan 0.000 0.431 61 E N 0.436 120.619 120.200 -0.027 0.000 2.427 61 E HA 0.011 4.363 4.350 0.004 0.000 0.196 61 E C 2.181 178.775 176.600 -0.010 0.000 1.028 61 E CA 0.229 56.624 56.400 -0.009 0.000 0.864 61 E CB -0.117 29.590 29.700 0.010 0.000 0.813 61 E HN 0.449 nan 8.360 nan 0.000 0.514 62 I N 0.940 121.499 120.570 -0.018 0.000 2.163 62 I HA -0.178 3.995 4.170 0.004 0.000 0.240 62 I C -0.795 175.310 176.117 -0.020 0.000 1.081 62 I CA 1.006 62.295 61.300 -0.018 0.000 1.353 62 I CB -1.104 36.883 38.000 -0.021 0.000 1.054 62 I HN 0.094 nan 8.210 nan 0.000 0.407 63 P HA -0.164 nan 4.420 nan 0.000 0.216 63 P C 1.970 179.261 177.300 -0.015 0.000 1.150 63 P CA 1.128 64.215 63.100 -0.021 0.000 0.837 63 P CB 0.052 31.737 31.700 -0.025 0.000 0.786 64 V N -0.563 119.343 119.914 -0.012 0.000 2.427 64 V HA -0.160 3.962 4.120 0.004 0.000 0.248 64 V C 2.099 178.190 176.094 -0.005 0.000 1.051 64 V CA 1.661 63.957 62.300 -0.007 0.000 1.048 64 V CB -0.749 31.071 31.823 -0.005 0.000 0.666 64 V HN -0.096 nan 8.190 nan 0.000 0.456 65 V N 0.519 120.428 119.914 -0.008 0.000 2.358 65 V HA -0.149 3.973 4.120 0.004 0.000 0.246 65 V C 2.818 178.902 176.094 -0.018 0.000 1.047 65 V CA 1.836 64.130 62.300 -0.010 0.000 1.035 65 V CB -1.233 30.583 31.823 -0.011 0.000 0.658 65 V HN 0.611 nan 8.190 nan 0.000 0.452 66 A N -0.503 122.304 122.820 -0.022 0.000 1.948 66 A HA -0.349 3.973 4.320 0.004 0.000 0.220 66 A C 2.272 179.848 177.584 -0.013 0.000 1.177 66 A CA 2.350 54.371 52.037 -0.027 0.000 0.636 66 A CB -0.586 18.399 19.000 -0.025 0.000 0.815 66 A HN 0.632 nan 8.150 nan 0.000 0.449 67 Q N -0.740 119.056 119.800 -0.006 0.000 2.050 67 Q HA -0.266 4.076 4.340 0.004 0.000 0.202 67 Q C 2.050 178.058 176.000 0.013 0.000 0.980 67 Q CA 2.000 57.805 55.803 0.003 0.000 0.840 67 Q CB -0.178 28.561 28.738 0.001 0.000 0.898 67 Q HN 0.643 nan 8.270 nan 0.000 0.424 68 E N 0.507 120.715 120.200 0.012 0.000 2.077 68 E HA -0.165 4.187 4.350 0.004 0.000 0.193 68 E C 1.953 178.582 176.600 0.049 0.000 0.989 68 E CA 1.388 57.803 56.400 0.025 0.000 0.800 68 E CB -0.356 29.355 29.700 0.019 0.000 0.746 68 E HN 0.483 nan 8.360 nan 0.000 0.452 69 L N -0.215 121.026 121.223 0.030 0.000 2.093 69 L HA -0.056 4.286 4.340 0.004 0.000 0.208 69 L C 2.474 179.433 176.870 0.148 0.000 1.085 69 L CA 0.951 55.817 54.840 0.044 0.000 0.755 69 L CB -0.559 41.416 42.059 -0.139 0.000 0.904 69 L HN 0.197 nan 8.230 nan 0.000 0.435 70 A N 0.088 122.951 122.820 0.071 0.000 2.076 70 A HA -0.197 4.125 4.320 0.004 0.000 0.220 70 A C 2.348 179.981 177.584 0.082 0.000 1.160 70 A CA 1.255 53.337 52.037 0.075 0.000 0.653 70 A CB -0.480 18.540 19.000 0.034 0.000 0.801 70 A HN 0.340 nan 8.150 nan 0.000 0.455 71 R N 0.055 120.601 120.500 0.076 0.000 2.120 71 R HA -0.123 4.219 4.340 0.004 0.000 0.234 71 R C 0.693 177.014 176.300 0.036 0.000 1.123 71 R CA 1.438 57.566 56.100 0.048 0.000 0.975 71 R CB -0.149 30.175 30.300 0.039 0.000 0.866 71 R HN 0.812 nan 8.270 nan 0.000 0.446 72 N N -0.777 117.959 118.700 0.060 0.000 2.307 72 N HA 0.014 4.756 4.740 0.004 0.000 0.248 72 N C -0.994 174.348 175.510 -0.280 0.000 1.322 72 N CA -0.218 52.787 53.050 -0.075 0.000 0.861 72 N CB 0.136 38.561 38.487 -0.104 0.000 1.303 72 N HN 0.100 nan 8.380 nan 0.000 0.498 73 H N -0.537 118.530 119.070 -0.004 0.000 2.747 73 H HA 0.420 4.979 4.556 0.004 0.000 0.371 73 H C -0.064 175.261 175.328 -0.006 0.000 1.161 73 H CA -0.657 55.388 56.048 -0.005 0.000 1.167 73 H CB 1.850 31.610 29.762 -0.003 0.000 1.732 73 H HN -0.127 nan 8.280 nan 0.000 0.544 74 D N 0.503 120.958 120.400 0.092 0.000 2.323 74 D HA 0.236 4.878 4.640 0.004 0.000 0.209 74 D C 0.098 176.429 176.300 0.051 0.000 0.973 74 D CA 0.722 54.749 54.000 0.046 0.000 0.874 74 D CB 0.576 41.388 40.800 0.020 0.000 0.930 74 D HN 0.511 nan 8.370 nan 0.000 0.521 75 A N -0.133 122.733 122.820 0.076 0.000 2.605 75 A HA 0.552 4.874 4.320 0.004 0.000 0.294 75 A C -1.453 176.147 177.584 0.028 0.000 1.062 75 A CA -0.591 51.471 52.037 0.043 0.000 0.682 75 A CB 1.603 20.618 19.000 0.025 0.000 1.278 75 A HN -0.115 nan 8.150 nan 0.000 0.410 76 V N 1.202 121.114 119.914 -0.003 0.000 2.638 76 V HA 0.545 4.667 4.120 0.004 0.000 0.306 76 V C -0.531 175.546 176.094 -0.029 0.000 1.052 76 V CA -0.656 61.621 62.300 -0.038 0.000 0.885 76 V CB 1.739 33.534 31.823 -0.047 0.000 0.999 76 V HN 0.758 nan 8.190 nan 0.000 0.424 77 V N 3.780 123.673 119.914 -0.035 0.000 2.370 77 V HA 0.696 4.818 4.120 0.004 0.000 0.279 77 V C 0.555 176.634 176.094 -0.026 0.000 1.029 77 V CA -0.442 61.844 62.300 -0.023 0.000 0.870 77 V CB 1.556 33.369 31.823 -0.017 0.000 0.984 77 V HN 1.000 nan 8.190 nan 0.000 0.451 78 A N 7.136 129.945 122.820 -0.020 0.000 2.276 78 A HA 0.808 5.130 4.320 0.004 0.000 0.300 78 A C -0.605 176.975 177.584 -0.008 0.000 1.235 78 A CA -0.318 51.708 52.037 -0.017 0.000 0.867 78 A CB 0.162 19.150 19.000 -0.020 0.000 1.137 78 A HN 0.809 nan 8.150 nan 0.000 0.527 79 L N 2.606 123.828 121.223 -0.001 0.000 2.362 79 L HA 0.868 5.210 4.340 0.004 0.000 0.271 79 L C 0.574 177.459 176.870 0.024 0.000 1.002 79 L CA -0.386 54.461 54.840 0.012 0.000 0.818 79 L CB 2.374 44.442 42.059 0.015 0.000 1.298 79 L HN 0.929 nan 8.230 nan 0.000 0.420 80 G N 1.354 110.176 108.800 0.036 0.000 2.428 80 G HA2 0.550 4.512 3.960 0.004 0.000 0.304 80 G HA3 0.550 4.512 3.960 0.004 0.000 0.304 80 G C -2.086 172.864 174.900 0.084 0.000 1.303 80 G CA -0.444 44.694 45.100 0.063 0.000 0.825 80 G HN 0.286 nan 8.290 nan 0.000 0.484 81 V N 0.139 120.136 119.914 0.138 0.000 2.577 81 V HA 0.551 4.673 4.120 0.004 0.000 0.294 81 V C -0.577 175.673 176.094 0.259 0.000 1.052 81 V CA -0.630 61.779 62.300 0.182 0.000 0.891 81 V CB 1.423 33.384 31.823 0.230 0.000 1.017 81 V HN 0.784 nan 8.190 nan 0.000 0.436 82 V N 6.141 126.166 119.914 0.185 0.000 2.409 82 V HA 0.593 4.715 4.120 0.004 0.000 0.291 82 V C -0.295 176.010 176.094 0.351 0.000 1.020 82 V CA -0.419 62.015 62.300 0.224 0.000 0.848 82 V CB 1.833 33.669 31.823 0.022 0.000 0.990 82 V HN 0.720 nan 8.190 nan 0.000 0.430 83 I N 4.001 124.784 120.570 0.355 0.000 2.436 83 I HA 0.507 4.679 4.170 0.004 0.000 0.289 83 I C 0.376 176.574 176.117 0.134 0.000 1.010 83 I CA -0.711 60.689 61.300 0.167 0.000 1.098 83 I CB 1.781 39.753 38.000 -0.046 0.000 1.266 83 I HN 0.568 nan 8.210 nan 0.000 0.434 84 R N 3.757 124.054 120.500 -0.338 0.000 2.538 84 R HA 0.258 4.600 4.340 0.004 0.000 0.282 84 R C 0.299 176.526 176.300 -0.122 0.000 1.009 84 R CA 0.401 56.182 56.100 -0.532 0.000 1.063 84 R CB 0.561 30.305 30.300 -0.926 0.000 0.945 84 R HN 0.920 nan 8.270 nan 0.000 0.414 85 G N 1.932 110.744 108.800 0.019 0.000 2.940 85 G HA2 0.040 4.003 3.960 0.004 0.000 0.164 85 G HA3 0.040 4.003 3.960 0.004 0.000 0.164 85 G C -0.066 174.857 174.900 0.039 0.000 1.326 85 G CA -0.340 44.799 45.100 0.066 0.000 1.020 85 G HN 0.688 nan 8.290 nan 0.000 0.586 86 Q N -0.610 119.228 119.800 0.064 0.000 2.331 86 Q HA 0.107 4.449 4.340 0.004 0.000 0.203 86 Q C 1.229 177.264 176.000 0.060 0.000 0.944 86 Q CA 1.066 56.898 55.803 0.047 0.000 0.892 86 Q CB 0.112 28.879 28.738 0.047 0.000 0.983 86 Q HN 0.544 nan 8.270 nan 0.000 0.482 87 T N -2.953 111.658 114.554 0.095 0.000 2.927 87 T HA 0.340 4.692 4.350 0.004 0.000 0.286 87 T C -2.252 172.541 174.700 0.155 0.000 1.040 87 T CA -1.997 60.175 62.100 0.119 0.000 1.010 87 T CB 1.210 70.159 68.868 0.134 0.000 1.177 87 T HN -0.282 nan 8.240 nan 0.000 0.546 88 P HA 0.064 nan 4.420 nan 0.000 0.239 88 P C 0.986 178.447 177.300 0.268 0.000 1.184 88 P CA 0.593 63.814 63.100 0.202 0.000 0.760 88 P CB -0.241 31.626 31.700 0.277 0.000 0.884 89 H N -0.987 118.207 119.070 0.206 0.000 2.426 89 H HA -0.194 4.363 4.556 0.003 0.000 0.298 89 H C 1.662 177.065 175.328 0.124 0.000 1.107 89 H CA 1.472 57.638 56.048 0.198 0.000 1.298 89 H CB -0.839 28.991 29.762 0.112 0.000 1.377 89 H HN 0.106 nan 8.280 nan 0.000 0.519 90 F N 1.194 121.135 119.950 -0.015 0.000 2.091 90 F HA -0.272 4.256 4.527 0.001 0.000 0.299 90 F C 1.926 177.600 175.800 -0.210 0.000 1.103 90 F CA 2.062 59.999 58.000 -0.104 0.000 1.228 90 F CB -0.287 38.685 39.000 -0.048 0.000 0.984 90 F HN 0.172 nan 8.300 nan 0.000 0.477 91 D N -0.483 119.793 120.400 -0.206 0.000 2.123 91 D HA -0.223 4.419 4.640 0.004 0.000 0.196 91 D C 2.055 177.940 176.300 -0.693 0.000 0.992 91 D CA 1.851 55.545 54.000 -0.510 0.000 0.833 91 D CB -0.695 39.752 40.800 -0.588 0.000 0.954 91 D HN 0.416 nan 8.370 nan 0.000 0.455 92 Y N 0.390 120.545 120.300 -0.242 0.000 2.337 92 Y HA -0.021 4.531 4.550 0.003 0.000 0.293 92 Y C 2.493 178.187 175.900 -0.343 0.000 1.123 92 Y CA 0.038 57.982 58.100 -0.260 0.000 1.201 92 Y CB -0.614 37.718 38.460 -0.214 0.000 1.011 92 Y HN -0.178 nan 8.280 nan 0.000 0.545 93 V N -1.409 118.273 119.914 -0.387 0.000 2.295 93 V HA -0.325 3.798 4.120 0.004 0.000 0.246 93 V C 2.254 178.151 176.094 -0.329 0.000 1.049 93 V CA 1.814 63.891 62.300 -0.372 0.000 1.024 93 V CB -0.899 30.674 31.823 -0.416 0.000 0.648 93 V HN 0.510 nan 8.190 nan 0.000 0.447 94 C N -0.158 118.870 119.300 -0.453 0.000 2.457 94 C HA -0.103 4.359 4.460 0.004 0.000 0.278 94 C C 2.516 177.349 174.990 -0.262 0.000 1.309 94 C CA 0.536 59.308 59.018 -0.410 0.000 1.735 94 C CB -1.013 26.356 27.740 -0.619 0.000 1.992 94 C HN 0.591 nan 8.230 nan 0.000 0.493 95 D N 1.298 121.552 120.400 -0.243 0.000 2.104 95 D HA -0.107 4.535 4.640 0.004 0.000 0.194 95 D C 2.300 178.544 176.300 -0.095 0.000 0.994 95 D CA 1.853 55.771 54.000 -0.138 0.000 0.830 95 D CB -0.543 40.207 40.800 -0.083 0.000 0.959 95 D HN 0.495 nan 8.370 nan 0.000 0.452 96 A N 0.526 123.288 122.820 -0.096 0.000 1.902 96 A HA -0.125 4.198 4.320 0.004 0.000 0.217 96 A C 2.551 180.087 177.584 -0.079 0.000 1.181 96 A CA 1.242 53.235 52.037 -0.073 0.000 0.623 96 A CB -0.733 18.222 19.000 -0.074 0.000 0.818 96 A HN 0.147 nan 8.150 nan 0.000 0.443 97 V N -0.225 119.626 119.914 -0.105 0.000 2.295 97 V HA -0.236 3.886 4.120 0.004 0.000 0.246 97 V C 2.752 178.803 176.094 -0.073 0.000 1.049 97 V CA 2.505 64.751 62.300 -0.090 0.000 1.024 97 V CB -1.315 30.444 31.823 -0.107 0.000 0.648 97 V HN 0.607 nan 8.190 nan 0.000 0.447 98 T N -0.548 113.957 114.554 -0.083 0.000 2.674 98 T HA -0.268 4.084 4.350 0.004 0.000 0.265 98 T C 1.955 176.627 174.700 -0.048 0.000 1.039 98 T CA 1.811 63.872 62.100 -0.065 0.000 1.150 98 T CB -0.294 68.530 68.868 -0.074 0.000 0.864 98 T HN 0.529 nan 8.240 nan 0.000 0.427 99 Q N 0.152 119.925 119.800 -0.046 0.000 2.096 99 Q HA -0.063 4.279 4.340 0.004 0.000 0.204 99 Q C 2.700 178.682 176.000 -0.029 0.000 0.982 99 Q CA 1.462 57.245 55.803 -0.033 0.000 0.850 99 Q CB -0.463 28.258 28.738 -0.028 0.000 0.901 99 Q HN 0.609 nan 8.270 nan 0.000 0.422 100 G N 0.698 109.478 108.800 -0.034 0.000 2.414 100 G HA2 -0.195 3.767 3.960 0.004 0.000 0.215 100 G HA3 -0.195 3.767 3.960 0.004 0.000 0.215 100 G C 1.388 176.273 174.900 -0.025 0.000 1.188 100 G CA 0.409 45.492 45.100 -0.029 0.000 0.783 100 G HN 0.164 nan 8.290 nan 0.000 0.537 101 L N 0.575 121.780 121.223 -0.029 0.000 2.083 101 L HA -0.086 4.257 4.340 0.004 0.000 0.209 101 L C 3.167 180.026 176.870 -0.020 0.000 1.083 101 L CA 1.503 56.328 54.840 -0.025 0.000 0.752 101 L CB -0.831 41.211 42.059 -0.028 0.000 0.899 101 L HN 0.192 nan 8.230 nan 0.000 0.433 102 T N -0.793 113.748 114.554 -0.021 0.000 2.708 102 T HA -0.226 4.127 4.350 0.004 0.000 0.266 102 T C 1.985 176.677 174.700 -0.013 0.000 1.037 102 T CA 1.453 63.543 62.100 -0.017 0.000 1.146 102 T CB -0.201 68.656 68.868 -0.019 0.000 0.865 102 T HN 0.276 nan 8.240 nan 0.000 0.435 103 R N 0.720 121.212 120.500 -0.014 0.000 2.083 103 R HA -0.092 4.250 4.340 0.004 0.000 0.237 103 R C 2.312 178.608 176.300 -0.008 0.000 1.137 103 R CA 1.390 57.484 56.100 -0.010 0.000 0.951 103 R CB -0.669 29.624 30.300 -0.011 0.000 0.851 103 R HN 0.212 nan 8.270 nan 0.000 0.434 104 V N 1.240 121.149 119.914 -0.009 0.000 2.332 104 V HA -0.282 3.841 4.120 0.004 0.000 0.248 104 V C 2.508 178.600 176.094 -0.003 0.000 1.055 104 V CA 2.105 64.401 62.300 -0.006 0.000 1.038 104 V CB -0.562 31.256 31.823 -0.008 0.000 0.651 104 V HN 0.666 nan 8.190 nan 0.000 0.450 105 S N 0.086 115.783 115.700 -0.005 0.000 2.370 105 S HA -0.168 4.304 4.470 0.004 0.000 0.226 105 S C 1.940 176.540 174.600 -0.000 0.000 1.033 105 S CA 1.732 59.931 58.200 -0.002 0.000 1.011 105 S CB -0.578 62.619 63.200 -0.005 0.000 0.852 105 S HN 0.528 nan 8.310 nan 0.000 0.457 106 L N 0.931 122.153 121.223 -0.002 0.000 2.162 106 L HA 0.038 4.380 4.340 0.004 0.000 0.205 106 L C 2.372 179.242 176.870 0.000 0.000 1.086 106 L CA 1.065 55.905 54.840 -0.001 0.000 0.778 106 L CB -0.612 41.445 42.059 -0.003 0.000 0.928 106 L HN 0.199 nan 8.230 nan 0.000 0.446 107 D N 0.052 120.452 120.400 0.000 0.000 2.123 107 D HA -0.170 4.472 4.640 0.004 0.000 0.196 107 D C 2.280 178.583 176.300 0.004 0.000 0.992 107 D CA 1.866 55.867 54.000 0.001 0.000 0.833 107 D CB 0.003 40.803 40.800 0.001 0.000 0.954 107 D HN 0.300 nan 8.370 nan 0.000 0.455 108 S N -1.307 114.396 115.700 0.005 0.000 2.535 108 S HA 0.093 4.565 4.470 0.004 0.000 0.214 108 S C 0.755 175.360 174.600 0.008 0.000 0.980 108 S CA 0.242 58.447 58.200 0.009 0.000 0.907 108 S CB 0.276 63.484 63.200 0.013 0.000 0.790 108 S HN -0.017 nan 8.310 nan 0.000 0.510 109 S N 0.924 116.628 115.700 0.006 0.000 3.614 109 S HA -0.122 4.351 4.470 0.004 0.000 0.360 109 S C -0.113 174.492 174.600 0.007 0.000 1.023 109 S CA 1.006 59.210 58.200 0.006 0.000 1.114 109 S CB -2.197 61.006 63.200 0.006 0.000 0.907 109 S HN 0.783 nan 8.310 nan 0.000 0.470 110 T N 2.247 116.807 114.554 0.009 0.000 2.848 110 T HA 0.510 4.863 4.350 0.004 0.000 0.285 110 T C -2.844 171.861 174.700 0.008 0.000 0.995 110 T CA -1.461 60.647 62.100 0.012 0.000 0.970 110 T CB 1.937 70.818 68.868 0.021 0.000 0.976 110 T HN -0.185 nan 8.240 nan 0.000 0.441 111 P HA 0.228 nan 4.420 nan 0.000 0.267 111 P C -0.754 176.547 177.300 0.002 0.000 1.209 111 P CA -0.324 62.778 63.100 0.003 0.000 0.763 111 P CB 0.250 31.952 31.700 0.004 0.000 0.816 112 I N 2.646 123.214 120.570 -0.003 0.000 2.428 112 I HA 0.343 4.515 4.170 0.004 0.000 0.279 112 I C 0.508 176.619 176.117 -0.010 0.000 1.040 112 I CA -1.255 60.039 61.300 -0.009 0.000 1.171 112 I CB 0.509 38.503 38.000 -0.011 0.000 1.312 112 I HN 0.273 nan 8.210 nan 0.000 0.470 113 A N 5.139 127.953 122.820 -0.010 0.000 2.401 113 A HA 0.256 4.578 4.320 0.004 0.000 0.259 113 A C 0.350 177.927 177.584 -0.012 0.000 1.103 113 A CA -0.290 51.741 52.037 -0.009 0.000 0.789 113 A CB 0.018 19.014 19.000 -0.006 0.000 1.035 113 A HN 0.787 nan 8.150 nan 0.000 0.491 114 N N 1.887 120.580 118.700 -0.012 0.000 2.589 114 N HA 0.408 5.150 4.740 0.004 0.000 0.232 114 N C 0.582 176.087 175.510 -0.009 0.000 1.015 114 N CA 0.017 53.058 53.050 -0.014 0.000 0.931 114 N CB 0.421 38.897 38.487 -0.019 0.000 1.150 114 N HN 0.680 nan 8.380 nan 0.000 0.512 115 G N 2.353 111.150 108.800 -0.006 0.000 3.820 115 G HA2 0.159 4.122 3.960 0.004 0.000 0.293 115 G HA3 0.159 4.122 3.960 0.004 0.000 0.293 115 G C -0.165 174.738 174.900 0.006 0.000 1.152 115 G CA -0.141 44.960 45.100 0.001 0.000 0.921 115 G HN 0.376 nan 8.290 nan 0.000 0.544 116 V N 2.355 122.269 119.914 -0.001 0.000 2.353 116 V HA 0.250 4.372 4.120 0.004 0.000 0.264 116 V C 0.582 176.681 176.094 0.009 0.000 1.049 116 V CA -0.631 61.670 62.300 0.002 0.000 0.896 116 V CB 0.930 32.741 31.823 -0.020 0.000 1.025 116 V HN 0.243 nan 8.190 nan 0.000 0.475 117 L N 5.148 126.389 121.223 0.030 0.000 2.456 117 L HA 0.328 4.670 4.340 0.004 0.000 0.272 117 L C 0.665 177.573 176.870 0.063 0.000 1.189 117 L CA 0.276 55.142 54.840 0.042 0.000 0.846 117 L CB 0.773 42.861 42.059 0.048 0.000 1.111 117 L HN 0.799 nan 8.230 nan 0.000 0.475 118 T N -1.243 113.363 114.554 0.086 0.000 3.009 118 T HA 0.483 4.835 4.350 0.004 0.000 0.346 118 T C -0.268 174.584 174.700 0.253 0.000 1.092 118 T CA -0.746 61.465 62.100 0.185 0.000 1.080 118 T CB 1.078 69.987 68.868 0.069 0.000 1.037 118 T HN 0.695 nan 8.240 nan 0.000 0.487 119 T N 0.264 114.958 114.554 0.234 0.000 2.916 119 T HA 0.524 4.876 4.350 0.004 0.000 0.292 119 T C 0.545 175.177 174.700 -0.113 0.000 1.064 119 T CA -0.951 61.184 62.100 0.058 0.000 1.011 119 T CB 1.701 70.576 68.868 0.012 0.000 1.152 119 T HN 0.196 nan 8.240 nan 0.000 0.510 120 N N 0.706 119.309 118.700 -0.161 0.000 2.376 120 N HA 0.105 4.847 4.740 0.004 0.000 0.177 120 N C 0.852 176.261 175.510 -0.168 0.000 1.024 120 N CA 1.002 53.903 53.050 -0.248 0.000 0.893 120 N CB 0.109 38.485 38.487 -0.184 0.000 0.980 120 N HN 0.957 nan 8.380 nan 0.000 0.439 121 T N -3.247 111.242 114.554 -0.108 0.000 2.906 121 T HA 0.330 4.683 4.350 0.004 0.000 0.295 121 T C 0.782 175.434 174.700 -0.079 0.000 1.075 121 T CA -0.787 61.264 62.100 -0.082 0.000 1.005 121 T CB 2.752 71.584 68.868 -0.061 0.000 1.136 121 T HN -0.082 nan 8.240 nan 0.000 0.498 122 E N 0.308 120.460 120.200 -0.080 0.000 2.110 122 E HA -0.179 4.173 4.350 0.004 0.000 0.193 122 E C 1.784 178.350 176.600 -0.056 0.000 0.988 122 E CA 1.380 57.726 56.400 -0.089 0.000 0.804 122 E CB 0.006 29.662 29.700 -0.073 0.000 0.745 122 E HN 0.834 nan 8.360 nan 0.000 0.458 123 E N 0.185 120.360 120.200 -0.040 0.000 2.085 123 E HA -0.277 4.075 4.350 0.004 0.000 0.194 123 E C 2.120 178.705 176.600 -0.025 0.000 0.994 123 E CA 1.412 57.795 56.400 -0.027 0.000 0.801 123 E CB 0.047 29.733 29.700 -0.023 0.000 0.743 123 E HN 0.346 nan 8.360 nan 0.000 0.453 124 Q N -0.302 119.480 119.800 -0.029 0.000 2.124 124 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 124 Q C 2.131 178.122 176.000 -0.016 0.000 0.977 124 Q CA 1.439 57.230 55.803 -0.021 0.000 0.850 124 Q CB -0.122 28.602 28.738 -0.024 0.000 0.901 124 Q HN 0.336 nan 8.270 nan 0.000 0.429 125 A N 0.613 123.418 122.820 -0.025 0.000 1.898 125 A HA -0.126 4.197 4.320 0.004 0.000 0.216 125 A C 2.039 179.617 177.584 -0.009 0.000 1.181 125 A CA 0.928 52.955 52.037 -0.017 0.000 0.620 125 A CB -0.595 18.380 19.000 -0.042 0.000 0.819 125 A HN 0.278 nan 8.150 nan 0.000 0.442 126 L N -0.573 120.641 121.223 -0.015 0.000 2.046 126 L HA -0.189 4.153 4.340 0.004 0.000 0.208 126 L C 2.166 179.035 176.870 -0.002 0.000 1.077 126 L CA 1.616 56.453 54.840 -0.005 0.000 0.747 126 L CB -0.525 41.529 42.059 -0.008 0.000 0.896 126 L HN 0.322 nan 8.230 nan 0.000 0.432 127 D N 0.037 120.434 120.400 -0.004 0.000 2.350 127 D HA -0.126 4.516 4.640 0.004 0.000 0.216 127 D C 1.753 178.053 176.300 0.001 0.000 0.968 127 D CA 0.890 54.888 54.000 -0.002 0.000 0.894 127 D CB 0.202 40.999 40.800 -0.005 0.000 0.909 127 D HN 0.161 nan 8.370 nan 0.000 0.520 128 R N -1.095 119.407 120.500 0.003 0.000 2.543 128 R HA 0.411 4.753 4.340 0.004 0.000 0.323 128 R C 0.821 177.127 176.300 0.010 0.000 1.002 128 R CA 0.208 56.312 56.100 0.007 0.000 1.106 128 R CB 1.010 31.315 30.300 0.008 0.000 1.280 128 R HN -0.037 nan 8.270 nan 0.000 0.549 129 A N 0.346 123.172 122.820 0.010 0.000 2.430 129 A HA 0.337 4.659 4.320 0.004 0.000 0.243 129 A C 1.107 178.699 177.584 0.012 0.000 1.254 129 A CA 0.256 52.302 52.037 0.014 0.000 0.914 129 A CB 0.244 19.255 19.000 0.018 0.000 0.998 129 A HN 0.282 nan 8.150 nan 0.000 0.515 130 G N 0.074 108.880 108.800 0.009 0.000 2.295 130 G HA2 -0.227 3.735 3.960 0.004 0.000 0.287 130 G HA3 -0.227 3.735 3.960 0.004 0.000 0.287 130 G C 0.051 174.956 174.900 0.008 0.000 1.055 130 G CA 0.628 45.733 45.100 0.008 0.000 0.922 130 G HN 0.466 nan 8.290 nan 0.000 0.503 131 L N -1.067 120.160 121.223 0.007 0.000 2.469 131 L HA 0.383 4.726 4.340 0.004 0.000 0.253 131 L C -0.191 176.682 176.870 0.005 0.000 1.143 131 L CA -2.071 52.773 54.840 0.007 0.000 0.804 131 L CB 0.507 42.570 42.059 0.007 0.000 1.214 131 L HN -0.066 nan 8.230 nan 0.000 0.476 132 P HA -0.180 nan 4.420 nan 0.000 0.216 132 P C 1.073 178.375 177.300 0.002 0.000 1.154 132 P CA 1.564 64.666 63.100 0.003 0.000 0.865 132 P CB -0.027 31.675 31.700 0.003 0.000 0.789 133 T N -5.709 108.846 114.554 0.002 0.000 3.086 133 T HA 0.189 4.542 4.350 0.004 0.000 0.250 133 T C 0.731 175.431 174.700 0.001 0.000 1.074 133 T CA -0.288 61.813 62.100 0.001 0.000 0.988 133 T CB -0.563 68.305 68.868 0.000 0.000 0.988 133 T HN -0.127 nan 8.240 nan 0.000 0.530 134 S N 1.301 117.002 115.700 0.002 0.000 2.564 134 S HA 0.555 5.027 4.470 0.004 0.000 0.278 134 S C 1.611 176.212 174.600 0.001 0.000 1.333 134 S CA -0.194 58.007 58.200 0.002 0.000 1.048 134 S CB 1.048 64.251 63.200 0.003 0.000 0.900 134 S HN 0.563 nan 8.310 nan 0.000 0.505 135 A N 2.258 125.079 122.820 0.001 0.000 2.014 135 A HA 0.060 4.383 4.320 0.004 0.000 0.218 135 A C 0.793 178.378 177.584 0.002 0.000 1.163 135 A CA 0.814 52.851 52.037 0.001 0.000 0.652 135 A CB -0.243 18.757 19.000 -0.000 0.000 0.808 135 A HN 0.901 nan 8.150 nan 0.000 0.449 136 E N -2.130 118.072 120.200 0.003 0.000 2.458 136 E HA 0.517 4.869 4.350 0.004 0.000 0.278 136 E C -1.987 174.616 176.600 0.005 0.000 1.004 136 E CA -0.946 55.456 56.400 0.004 0.000 0.823 136 E CB 0.946 30.648 29.700 0.003 0.000 1.396 136 E HN -0.084 nan 8.360 nan 0.000 0.463 137 D N 0.240 120.643 120.400 0.006 0.000 2.421 137 D HA 0.172 4.814 4.640 0.004 0.000 0.254 137 D C -0.091 176.213 176.300 0.007 0.000 1.238 137 D CA -0.515 53.489 54.000 0.007 0.000 0.919 137 D CB 1.210 42.014 40.800 0.007 0.000 1.152 137 D HN 0.349 nan 8.370 nan 0.000 0.552 138 K N 1.612 122.017 120.400 0.009 0.000 2.296 138 K HA 0.057 4.379 4.320 0.004 0.000 0.200 138 K C 1.711 178.316 176.600 0.008 0.000 1.048 138 K CA 0.518 56.810 56.287 0.008 0.000 0.966 138 K CB 0.104 32.610 32.500 0.010 0.000 0.754 138 K HN 0.487 nan 8.250 nan 0.000 0.466 139 G N 1.595 110.400 108.800 0.010 0.000 2.404 139 G HA2 -0.219 3.744 3.960 0.004 0.000 0.215 139 G HA3 -0.219 3.744 3.960 0.004 0.000 0.215 139 G C 1.729 176.632 174.900 0.006 0.000 1.174 139 G CA 1.054 46.159 45.100 0.009 0.000 0.780 139 G HN 0.341 nan 8.290 nan 0.000 0.537 140 A N 0.484 123.308 122.820 0.006 0.000 1.877 140 A HA -0.118 4.205 4.320 0.004 0.000 0.216 140 A C 2.337 179.923 177.584 0.004 0.000 1.186 140 A CA 2.053 54.093 52.037 0.005 0.000 0.620 140 A CB -0.559 18.444 19.000 0.005 0.000 0.822 140 A HN 0.447 nan 8.150 nan 0.000 0.443 141 Q N -0.745 119.058 119.800 0.004 0.000 2.061 141 Q HA -0.159 4.184 4.340 0.004 0.000 0.204 141 Q C 2.398 178.399 176.000 0.002 0.000 0.984 141 Q CA 1.617 57.422 55.803 0.003 0.000 0.846 141 Q CB -0.412 28.328 28.738 0.003 0.000 0.902 141 Q HN 0.697 nan 8.270 nan 0.000 0.421 142 A N 0.155 122.976 122.820 0.002 0.000 1.969 142 A HA -0.151 4.171 4.320 0.004 0.000 0.218 142 A C 2.159 179.743 177.584 -0.001 0.000 1.169 142 A CA 1.712 53.749 52.037 -0.000 0.000 0.635 142 A CB -0.598 18.402 19.000 -0.001 0.000 0.810 142 A HN 0.315 nan 8.150 nan 0.000 0.445 143 T N -0.499 114.056 114.554 0.001 0.000 2.812 143 T HA -0.072 4.281 4.350 0.004 0.000 0.264 143 T C 1.880 176.581 174.700 0.002 0.000 1.042 143 T CA 1.353 63.454 62.100 0.001 0.000 1.140 143 T CB -0.336 68.533 68.868 0.002 0.000 0.870 143 T HN 0.153 nan 8.240 nan 0.000 0.445 144 V N 1.931 121.846 119.914 0.002 0.000 2.332 144 V HA -0.212 3.910 4.120 0.004 0.000 0.248 144 V C 2.901 178.996 176.094 0.002 0.000 1.055 144 V CA 1.825 64.126 62.300 0.002 0.000 1.038 144 V CB -1.224 30.600 31.823 0.002 0.000 0.651 144 V HN 0.532 nan 8.190 nan 0.000 0.450 145 A N -0.061 122.759 122.820 0.001 0.000 1.877 145 A HA -0.128 4.194 4.320 0.004 0.000 0.216 145 A C 2.455 180.039 177.584 0.000 0.000 1.186 145 A CA 2.187 54.224 52.037 0.000 0.000 0.620 145 A CB -0.884 18.116 19.000 -0.001 0.000 0.822 145 A HN 0.582 nan 8.150 nan 0.000 0.443 146 A N -0.270 122.551 122.820 0.000 0.000 1.883 146 A HA -0.094 4.228 4.320 0.004 0.000 0.217 146 A C 2.213 179.800 177.584 0.004 0.000 1.186 146 A CA 1.682 53.720 52.037 0.002 0.000 0.624 146 A CB -0.646 18.354 19.000 0.001 0.000 0.822 146 A HN 0.482 nan 8.150 nan 0.000 0.444 147 L N -1.095 120.130 121.223 0.004 0.000 2.044 147 L HA -0.109 4.233 4.340 0.004 0.000 0.205 147 L C 3.117 179.988 176.870 0.001 0.000 1.075 147 L CA 0.922 55.765 54.840 0.004 0.000 0.747 147 L CB -0.617 41.445 42.059 0.004 0.000 0.903 147 L HN 0.425 nan 8.230 nan 0.000 0.435 148 A N -0.117 122.704 122.820 0.001 0.000 1.908 148 A HA -0.208 4.114 4.320 0.004 0.000 0.218 148 A C 2.356 179.939 177.584 -0.001 0.000 1.181 148 A CA 2.451 54.488 52.037 -0.000 0.000 0.627 148 A CB -0.937 18.063 19.000 0.001 0.000 0.818 148 A HN 0.408 nan 8.150 nan 0.000 0.445 149 T N 0.139 114.693 114.554 -0.000 0.000 2.821 149 T HA 0.074 4.427 4.350 0.004 0.000 0.267 149 T C 2.214 176.913 174.700 -0.002 0.000 1.046 149 T CA 1.318 63.418 62.100 -0.000 0.000 1.139 149 T CB -0.400 68.468 68.868 0.000 0.000 0.871 149 T HN 0.591 nan 8.240 nan 0.000 0.454 150 A N 1.406 124.225 122.820 -0.001 0.000 1.902 150 A HA 0.023 4.345 4.320 0.004 0.000 0.217 150 A C 2.285 179.861 177.584 -0.014 0.000 1.181 150 A CA 1.165 53.200 52.037 -0.004 0.000 0.623 150 A CB -0.843 18.158 19.000 0.002 0.000 0.818 150 A HN 0.467 nan 8.150 nan 0.000 0.443 151 L N -0.934 120.281 121.223 -0.013 0.000 2.093 151 L HA -0.139 4.203 4.340 0.004 0.000 0.208 151 L C 2.769 179.626 176.870 -0.021 0.000 1.085 151 L CA 1.630 56.457 54.840 -0.021 0.000 0.755 151 L CB -0.812 41.238 42.059 -0.014 0.000 0.904 151 L HN 0.337 nan 8.230 nan 0.000 0.435 152 T N 0.291 114.838 114.554 -0.010 0.000 2.708 152 T HA -0.154 4.198 4.350 0.004 0.000 0.266 152 T C 1.962 176.658 174.700 -0.006 0.000 1.037 152 T CA 1.254 63.351 62.100 -0.004 0.000 1.146 152 T CB -0.203 68.666 68.868 0.001 0.000 0.865 152 T HN 0.183 nan 8.240 nan 0.000 0.435 153 L N 0.387 121.604 121.223 -0.009 0.000 2.093 153 L HA -0.029 4.314 4.340 0.004 0.000 0.208 153 L C 2.859 179.714 176.870 -0.025 0.000 1.085 153 L CA 1.115 55.950 54.840 -0.008 0.000 0.755 153 L CB -0.475 41.580 42.059 -0.006 0.000 0.904 153 L HN 0.153 nan 8.230 nan 0.000 0.435 154 R N 0.422 120.891 120.500 -0.051 0.000 2.094 154 R HA -0.270 4.072 4.340 0.004 0.000 0.239 154 R C 2.227 178.417 176.300 -0.182 0.000 1.137 154 R CA 2.216 58.249 56.100 -0.112 0.000 0.943 154 R CB -0.096 30.138 30.300 -0.110 0.000 0.850 154 R HN 0.222 nan 8.270 nan 0.000 0.433 155 E N 0.296 120.434 120.200 -0.102 0.000 2.152 155 E HA -0.093 4.259 4.350 0.004 0.000 0.192 155 E C 1.943 178.614 176.600 0.117 0.000 0.983 155 E CA 0.929 57.309 56.400 -0.034 0.000 0.818 155 E CB -0.067 29.646 29.700 0.021 0.000 0.758 155 E HN 0.401 nan 8.360 nan 0.000 0.467 156 L N -0.199 121.063 121.223 0.065 0.000 2.217 156 L HA 0.034 4.376 4.340 0.004 0.000 0.211 156 L C 1.533 178.470 176.870 0.111 0.000 1.107 156 L CA 0.450 55.341 54.840 0.084 0.000 0.783 156 L CB -0.103 41.981 42.059 0.042 0.000 0.919 156 L HN -0.030 nan 8.230 nan 0.000 0.442 157 R N -0.229 120.326 120.500 0.092 0.000 2.517 157 R HA 0.496 4.838 4.340 0.004 0.000 0.250 157 R C 0.202 176.644 176.300 0.237 0.000 1.213 157 R CA -0.344 55.814 56.100 0.097 0.000 1.146 157 R CB 0.385 30.703 30.300 0.029 0.000 1.279 157 R HN 0.013 nan 8.270 nan 0.000 0.597 158 A N 2.200 125.120 122.820 0.167 0.000 2.476 158 A HA 0.171 4.493 4.320 0.004 0.000 0.275 158 A C -0.663 177.085 177.584 0.274 0.000 1.133 158 A CA 0.226 52.368 52.037 0.175 0.000 0.797 158 A CB -0.539 18.508 19.000 0.079 0.000 1.081 158 A HN 0.762 nan 8.150 nan 0.000 0.510 159 H N -0.036 119.033 119.070 -0.001 0.000 3.014 159 H HA 0.754 5.312 4.556 0.004 0.000 0.337 159 H C -0.675 174.653 175.328 -0.001 0.000 1.320 159 H CA -0.539 55.509 56.048 -0.001 0.000 1.128 159 H CB 0.596 30.358 29.762 -0.001 0.000 1.862 159 H HN 0.668 nan 8.280 nan 0.000 0.536 160 S N 0.000 115.668 115.700 -0.054 0.000 2.498 160 S HA 0.000 4.472 4.470 0.004 0.000 0.327 160 S CA 0.000 58.229 58.200 0.049 0.000 1.107 160 S CB 0.000 63.232 63.200 0.053 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517