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 2qaa_1_A DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRCSLG FNSTYYFLTA GHCTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVCPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNCSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 38.021 38.000 0.036 0.000 1.214 17 S N 4.058 119.728 115.700 -0.049 0.000 2.705 17 S HA 0.786 5.255 4.470 -0.001 0.000 0.280 17 S C -0.181 174.342 174.600 -0.130 0.000 1.174 17 S CA -0.232 57.926 58.200 -0.071 0.000 0.823 17 S CB 1.377 64.536 63.200 -0.068 0.000 1.162 17 S HN 1.091 nan 8.310 nan 0.000 0.487 18 G N -0.192 108.509 108.800 -0.165 0.000 2.305 18 G HA2 0.505 4.465 3.960 -0.001 0.000 0.243 18 G HA3 0.505 4.465 3.960 -0.001 0.000 0.243 18 G C 0.786 175.563 174.900 -0.205 0.000 1.288 18 G CA 0.465 45.408 45.100 -0.262 0.000 0.901 18 G HN 1.966 nan 8.290 nan 0.000 0.516 30 A N 0.846 123.622 122.820 -0.075 0.000 2.498 30 A HA 0.572 4.891 4.320 -0.001 0.000 0.239 30 A C 0.355 177.862 177.584 -0.127 0.000 1.068 30 A CA 0.096 52.050 52.037 -0.139 0.000 0.766 30 A CB -0.191 18.758 19.000 -0.086 0.000 1.003 30 A HN 0.490 nan 8.150 nan 0.000 0.497 31 I N -1.367 119.075 120.570 -0.214 0.000 2.769 31 I HA 0.732 4.901 4.170 -0.001 0.000 0.298 31 I C -1.717 174.448 176.117 0.081 0.000 1.128 31 I CA -0.969 60.356 61.300 0.042 0.000 1.031 31 I CB 2.100 40.069 38.000 -0.052 0.000 1.235 31 I HN 0.519 nan 8.210 nan 0.000 0.423 32 Y N 3.088 123.717 120.300 0.548 0.000 2.361 32 Y HA 0.563 5.113 4.550 -0.001 0.000 0.337 32 Y C 0.631 176.685 175.900 0.257 0.000 0.965 32 Y CA -0.521 57.807 58.100 0.380 0.000 1.091 32 Y CB 2.233 40.849 38.460 0.260 0.000 1.182 32 Y HN 0.815 nan 8.280 nan 0.000 0.450 33 S N 0.682 116.290 115.700 -0.154 0.000 2.690 33 S HA 0.581 5.051 4.470 -0.001 0.000 0.285 33 S C 0.207 174.812 174.600 0.007 0.000 1.135 33 S CA -0.794 57.047 58.200 -0.598 0.000 1.020 33 S CB 0.787 63.347 63.200 -1.066 0.000 1.159 33 S HN 0.508 nan 8.310 nan 0.000 0.534 40 G N 0.699 109.516 108.800 0.028 0.000 2.340 40 G HA2 0.560 4.520 3.960 -0.001 0.000 0.299 40 G HA3 0.560 4.520 3.960 -0.001 0.000 0.299 40 G C -2.186 172.769 174.900 0.091 0.000 1.291 40 G CA -0.883 44.260 45.100 0.072 0.000 0.841 40 G HN 0.422 nan 8.290 nan 0.000 0.500 41 R N -0.920 119.600 120.500 0.034 0.000 2.460 41 R HA 0.709 5.049 4.340 -0.001 0.000 0.303 41 R C 0.318 176.590 176.300 -0.048 0.000 0.968 41 R CA -0.166 55.851 56.100 -0.139 0.000 0.889 41 R CB 0.993 31.126 30.300 -0.278 0.000 1.123 41 R HN 1.095 nan 8.270 nan 0.000 0.455 42 C N 0.013 119.296 119.300 -0.028 0.000 3.327 42 C HA 0.794 5.254 4.460 -0.001 0.000 0.366 42 C C -0.694 174.226 174.990 -0.117 0.000 2.438 42 C CA -0.815 58.182 59.018 -0.035 0.000 1.438 42 C CB 1.467 29.212 27.740 0.008 0.000 2.876 42 C HN 0.690 nan 8.230 nan 0.000 0.483 43 S N 0.146 115.767 115.700 -0.131 0.000 2.526 43 S HA 0.615 5.085 4.470 -0.001 0.000 0.293 43 S C -0.841 173.618 174.600 -0.235 0.000 1.092 43 S CA -0.368 57.732 58.200 -0.166 0.000 0.980 43 S CB 1.385 64.519 63.200 -0.110 0.000 1.048 43 S HN 0.856 nan 8.310 nan 0.000 0.483 44 L N 2.944 123.971 121.223 -0.327 0.000 2.453 44 L HA 0.367 4.706 4.340 -0.001 0.000 0.272 44 L C 1.282 177.976 176.870 -0.293 0.000 1.182 44 L CA 0.384 54.962 54.840 -0.436 0.000 0.858 44 L CB 0.424 42.133 42.059 -0.584 0.000 1.120 44 L HN 0.887 nan 8.230 nan 0.000 0.474 45 G N 4.196 112.870 108.800 -0.209 0.000 2.670 45 G HA2 0.071 4.030 3.960 -0.001 0.000 0.219 45 G HA3 0.071 4.030 3.960 -0.001 0.000 0.219 45 G C -0.366 174.162 174.900 -0.620 0.000 1.342 45 G CA -0.002 44.918 45.100 -0.299 0.000 0.902 45 G HN 0.452 nan 8.290 nan 0.000 0.553 46 F N 0.024 120.002 119.950 0.046 0.000 2.588 46 F HA 0.459 4.986 4.527 -0.001 0.000 0.310 46 F C 0.045 175.898 175.800 0.089 0.000 1.082 46 F CA -1.185 56.826 58.000 0.019 0.000 0.929 46 F CB 1.628 40.629 39.000 0.002 0.000 1.254 46 F HN -0.031 nan 8.300 nan 0.000 0.455 47 N N -0.240 118.594 118.700 0.223 0.000 2.285 47 N HA 0.009 4.748 4.740 -0.001 0.000 0.262 47 N C 0.800 176.459 175.510 0.249 0.000 1.299 47 N CA -0.014 53.213 53.050 0.295 0.000 0.930 47 N CB 0.626 39.239 38.487 0.208 0.000 1.157 47 N HN 0.535 nan 8.380 nan 0.000 0.532 48 S N -0.732 114.898 115.700 -0.117 0.000 2.803 48 S HA 0.013 4.483 4.470 -0.001 0.000 0.226 48 S C -0.262 174.298 174.600 -0.068 0.000 0.962 48 S CA 0.193 58.358 58.200 -0.059 0.000 0.968 48 S CB -0.610 62.626 63.200 0.059 0.000 0.786 48 S HN 0.371 nan 8.310 nan 0.000 0.527 49 T N 2.209 116.653 114.554 -0.184 0.000 2.743 49 T HA 0.389 4.739 4.350 -0.001 0.000 0.292 49 T C -0.883 173.595 174.700 -0.369 0.000 0.972 49 T CA -0.193 61.796 62.100 -0.185 0.000 0.967 49 T CB 0.373 69.157 68.868 -0.139 0.000 0.926 49 T HN 0.148 nan 8.240 nan 0.000 0.459 50 Y N 2.329 122.489 120.300 -0.234 0.000 2.387 50 Y HA 0.596 5.145 4.550 -0.001 0.000 0.330 50 Y C -0.191 175.651 175.900 -0.098 0.000 1.133 50 Y CA -0.674 57.403 58.100 -0.038 0.000 1.152 50 Y CB 1.064 39.518 38.460 -0.010 0.000 1.215 50 Y HN 0.590 nan 8.280 nan 0.000 0.466 51 Y N 1.326 121.880 120.300 0.423 0.000 2.677 51 Y HA 0.587 5.137 4.550 -0.001 0.000 0.334 51 Y C -0.980 175.076 175.900 0.260 0.000 1.154 51 Y CA -1.790 56.408 58.100 0.163 0.000 1.070 51 Y CB 1.573 39.997 38.460 -0.060 0.000 1.294 51 Y HN 0.413 nan 8.280 nan 0.000 0.475 52 F N -0.714 119.271 119.950 0.058 0.000 2.588 52 F HA 0.848 5.374 4.527 -0.001 0.000 0.314 52 F C -1.839 173.928 175.800 -0.054 0.000 1.069 52 F CA -1.573 56.443 58.000 0.026 0.000 0.931 52 F CB 0.851 39.799 39.000 -0.087 0.000 1.260 52 F HN 0.226 nan 8.300 nan 0.000 0.465 53 L N 2.142 123.520 121.223 0.258 0.000 2.357 53 L HA 0.709 5.048 4.340 -0.001 0.000 0.273 53 L C 0.296 177.286 176.870 0.200 0.000 1.080 53 L CA -0.353 54.590 54.840 0.172 0.000 0.803 53 L CB 1.684 43.881 42.059 0.230 0.000 1.174 53 L HN 1.015 nan 8.230 nan 0.000 0.443 54 T N 0.665 115.276 114.554 0.095 0.000 2.618 54 T HA 0.660 5.010 4.350 -0.001 0.000 0.293 54 T C -1.131 173.579 174.700 0.016 0.000 1.093 54 T CA -0.126 61.981 62.100 0.011 0.000 1.061 54 T CB 1.420 70.226 68.868 -0.102 0.000 1.498 54 T HN 0.649 nan 8.240 nan 0.000 0.494 55 A N 0.066 122.829 122.820 -0.096 0.000 2.407 55 A HA 0.561 4.881 4.320 -0.001 0.000 0.248 55 A C 1.542 179.034 177.584 -0.154 0.000 1.082 55 A CA 0.380 52.328 52.037 -0.148 0.000 0.785 55 A CB -0.130 18.583 19.000 -0.478 0.000 1.020 55 A HN 1.057 nan 8.150 nan 0.000 0.489 56 G N 0.440 109.211 108.800 -0.049 0.000 2.422 56 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 56 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 56 G C 1.250 176.079 174.900 -0.119 0.000 1.140 56 G CA 1.200 46.303 45.100 0.005 0.000 0.775 56 G HN 1.052 nan 8.290 nan 0.000 0.545 57 H N -0.866 117.893 119.070 -0.518 0.000 2.521 57 H HA 0.021 4.576 4.556 -0.001 0.000 0.286 57 H C 1.984 177.133 175.328 -0.297 0.000 1.034 57 H CA 1.097 56.640 56.048 -0.841 0.000 1.278 57 H CB -0.611 28.175 29.762 -1.626 0.000 1.386 57 H HN 0.315 nan 8.280 nan 0.000 0.567 58 C N 1.499 120.549 119.300 -0.416 0.000 2.507 58 C HA -0.034 4.426 4.460 -0.001 0.000 0.280 58 C C 3.017 178.151 174.990 0.241 0.000 1.345 58 C CA 1.239 60.224 59.018 -0.054 0.000 1.736 58 C CB -0.498 27.190 27.740 -0.087 0.000 2.060 58 C HN 0.825 nan 8.230 nan 0.000 0.498 59 T N -1.531 113.130 114.554 0.177 0.000 3.023 59 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 59 T C 0.375 175.188 174.700 0.188 0.000 1.093 59 T CA 0.745 63.013 62.100 0.281 0.000 1.129 59 T CB -0.302 68.658 68.868 0.154 0.000 0.899 59 T HN 0.326 nan 8.240 nan 0.000 0.491 63 A N 0.458 123.296 122.820 0.030 0.000 2.286 63 A HA 0.809 5.129 4.320 -0.001 0.000 0.286 63 A C 1.129 178.691 177.584 -0.037 0.000 1.097 63 A CA 0.896 52.894 52.037 -0.065 0.000 0.821 63 A CB 0.934 19.890 19.000 -0.074 0.000 1.076 63 A HN 0.847 nan 8.150 nan 0.000 0.490 64 T N -1.672 112.800 114.554 -0.136 0.000 3.257 64 T HA 0.254 4.603 4.350 -0.001 0.000 0.176 64 T C 0.682 175.267 174.700 -0.191 0.000 0.892 64 T CA 0.755 62.798 62.100 -0.096 0.000 1.147 64 T CB -0.672 68.157 68.868 -0.064 0.000 1.840 64 T HN 0.526 nan 8.240 nan 0.000 0.375 65 T N 2.042 116.397 114.554 -0.332 0.000 2.913 65 T HA 0.421 4.770 4.350 -0.001 0.000 0.297 65 T C -1.253 172.951 174.700 -0.826 0.000 1.029 65 T CA -0.163 61.590 62.100 -0.578 0.000 1.104 65 T CB 0.162 68.522 68.868 -0.846 0.000 0.964 65 T HN 0.437 nan 8.240 nan 0.000 0.532 66 W N 1.214 122.199 121.300 -0.525 0.000 2.736 66 W HA 0.599 5.258 4.660 -0.001 0.000 0.335 66 W C -0.742 175.589 176.519 -0.314 0.000 1.059 66 W CA -0.810 56.415 57.345 -0.200 0.000 1.226 66 W CB 1.169 30.665 29.460 0.059 0.000 1.416 66 W HN 0.527 nan 8.180 nan 0.000 0.505 67 W N 1.126 122.645 121.300 0.364 0.000 2.799 67 W HA 0.723 5.382 4.660 -0.001 0.000 0.349 67 W C -0.043 176.691 176.519 0.357 0.000 1.100 67 W CA -1.547 55.964 57.345 0.277 0.000 1.174 67 W CB 1.287 30.835 29.460 0.146 0.000 1.427 67 W HN 0.433 nan 8.180 nan 0.000 0.547 79 S N -0.054 115.033 115.700 -1.021 0.000 2.399 79 S HA -0.027 4.443 4.470 -0.001 0.000 0.231 79 S C 1.597 175.866 174.600 -0.551 0.000 1.022 79 S CA 1.484 59.057 58.200 -1.046 0.000 0.983 79 S CB -0.517 62.372 63.200 -0.517 0.000 0.803 79 S HN 0.775 nan 8.310 nan 0.000 0.480 80 A N 0.824 123.418 122.820 -0.377 0.000 2.168 80 A HA 0.189 4.508 4.320 -0.001 0.000 0.215 80 A C 0.943 178.299 177.584 -0.379 0.000 1.152 80 A CA 0.521 52.383 52.037 -0.292 0.000 0.716 80 A CB -0.460 18.431 19.000 -0.182 0.000 0.794 80 A HN 0.635 nan 8.150 nan 0.000 0.465 81 R N -1.281 118.925 120.500 -0.490 0.000 3.267 81 R HA -0.158 4.182 4.340 -0.001 0.000 0.254 81 R C 0.749 176.730 176.300 -0.532 0.000 0.993 81 R CA 0.859 56.423 56.100 -0.892 0.000 0.670 81 R CB -2.685 26.696 30.300 -1.532 0.000 1.125 81 R HN 0.777 nan 8.270 nan 0.000 0.434 82 T N -6.305 108.183 114.554 -0.109 0.000 2.955 82 T HA 0.054 4.403 4.350 -0.001 0.000 0.251 82 T C 0.737 175.564 174.700 0.213 0.000 1.002 82 T CA 0.206 62.339 62.100 0.055 0.000 0.970 82 T CB 0.721 69.588 68.868 -0.002 0.000 1.091 82 T HN 0.110 nan 8.240 nan 0.000 0.495 83 T N 3.355 118.068 114.554 0.264 0.000 2.832 83 T HA 0.572 4.921 4.350 -0.001 0.000 0.313 83 T C -0.132 174.785 174.700 0.363 0.000 1.035 83 T CA -0.407 61.845 62.100 0.252 0.000 0.950 83 T CB 1.090 70.065 68.868 0.178 0.000 0.984 83 T HN 0.127 nan 8.240 nan 0.000 0.486 84 V N 5.482 125.553 119.914 0.262 0.000 2.637 84 V HA 0.159 4.279 4.120 -0.001 0.000 0.296 84 V C 1.283 177.437 176.094 0.100 0.000 1.046 84 V CA 0.082 62.411 62.300 0.049 0.000 1.066 84 V CB 0.882 32.682 31.823 -0.037 0.000 0.968 84 V HN 0.836 nan 8.190 nan 0.000 0.483 85 L N 3.282 124.562 121.223 0.096 0.000 2.262 85 L HA 0.510 4.850 4.340 -0.001 0.000 0.197 85 L C 1.171 178.136 176.870 0.159 0.000 1.073 85 L CA 1.177 56.154 54.840 0.228 0.000 0.800 85 L CB -0.122 42.125 42.059 0.313 0.000 0.987 85 L HN 0.874 nan 8.230 nan 0.000 0.470 86 G N -1.464 107.352 108.800 0.026 0.000 2.356 86 G HA2 0.248 4.208 3.960 -0.001 0.000 0.281 86 G HA3 0.248 4.208 3.960 -0.001 0.000 0.281 86 G C -1.497 173.374 174.900 -0.048 0.000 1.246 86 G CA -0.013 45.066 45.100 -0.035 0.000 0.889 86 G HN -0.168 nan 8.290 nan 0.000 0.486 87 T N -0.012 114.510 114.554 -0.053 0.000 2.886 87 T HA 0.604 4.954 4.350 -0.001 0.000 0.292 87 T C 0.140 174.844 174.700 0.008 0.000 1.012 87 T CA 0.114 62.209 62.100 -0.008 0.000 0.982 87 T CB 1.070 69.915 68.868 -0.038 0.000 1.018 87 T HN 0.734 nan 8.240 nan 0.000 0.451 88 T N 3.463 118.089 114.554 0.121 0.000 2.933 88 T HA 0.182 4.532 4.350 -0.001 0.000 0.306 88 T C 1.264 175.964 174.700 -0.001 0.000 1.045 88 T CA 0.487 62.637 62.100 0.083 0.000 1.143 88 T CB 0.481 69.467 68.868 0.197 0.000 1.003 88 T HN 0.774 nan 8.240 nan 0.000 0.540 89 S N 0.737 116.399 115.700 -0.063 0.000 2.787 89 S HA 0.532 5.001 4.470 -0.001 0.000 0.255 89 S C 0.447 174.996 174.600 -0.085 0.000 1.051 89 S CA -0.099 58.066 58.200 -0.060 0.000 1.124 89 S CB 0.737 63.916 63.200 -0.036 0.000 1.104 89 S HN 1.096 nan 8.310 nan 0.000 0.623 90 G N 0.052 108.813 108.800 -0.065 0.000 2.556 90 G HA2 0.539 4.498 3.960 -0.001 0.000 0.294 90 G HA3 0.539 4.498 3.960 -0.001 0.000 0.294 90 G C -1.371 173.609 174.900 0.133 0.000 1.516 90 G CA 0.029 45.164 45.100 0.059 0.000 0.824 90 G HN 0.464 nan 8.290 nan 0.000 0.535 100 N N -0.920 117.695 118.700 -0.142 0.000 2.356 100 N HA -0.159 4.581 4.740 -0.001 0.000 0.217 100 N C 0.359 175.938 175.510 0.116 0.000 0.296 100 N CA 2.222 55.334 53.050 0.105 0.000 4.166 100 N CB -1.525 37.012 38.487 0.083 0.000 0.821 100 N HN 0.655 nan 8.380 nan 0.000 0.229 101 N N 0.975 119.691 118.700 0.028 0.000 2.604 101 N HA 0.457 5.197 4.740 -0.001 0.000 0.297 101 N C -0.936 174.658 175.510 0.140 0.000 1.266 101 N CA -0.449 52.630 53.050 0.049 0.000 0.961 101 N CB 0.910 39.302 38.487 -0.158 0.000 1.166 101 N HN 0.173 nan 8.380 nan 0.000 0.601 102 D N 0.156 120.677 120.400 0.201 0.000 2.621 102 D HA 0.189 4.828 4.640 -0.001 0.000 0.274 102 D C -1.800 174.649 176.300 0.247 0.000 1.215 102 D CA -0.243 53.940 54.000 0.305 0.000 0.810 102 D CB -0.037 41.017 40.800 0.423 0.000 1.248 102 D HN 0.502 nan 8.370 nan 0.000 0.517 103 Y N -0.736 119.682 120.300 0.196 0.000 2.588 103 Y HA 0.888 5.437 4.550 -0.001 0.000 0.343 103 Y C -0.224 175.780 175.900 0.172 0.000 1.065 103 Y CA -1.294 56.902 58.100 0.160 0.000 1.038 103 Y CB 1.278 39.838 38.460 0.166 0.000 1.297 103 Y HN 0.084 nan 8.280 nan 0.000 0.467 104 G N 0.914 109.945 108.800 0.385 0.000 2.649 104 G HA2 0.630 4.589 3.960 -0.001 0.000 0.290 104 G HA3 0.630 4.589 3.960 -0.001 0.000 0.290 104 G C -2.417 172.533 174.900 0.084 0.000 1.426 104 G CA -0.950 44.310 45.100 0.266 0.000 0.794 104 G HN 1.007 nan 8.290 nan 0.000 0.483 105 I N -0.228 120.244 120.570 -0.163 0.000 2.722 105 I HA 0.660 4.829 4.170 -0.001 0.000 0.295 105 I C -1.279 174.561 176.117 -0.462 0.000 1.161 105 I CA -1.003 60.050 61.300 -0.412 0.000 1.032 105 I CB 2.324 39.834 38.000 -0.817 0.000 1.244 105 I HN 0.344 nan 8.210 nan 0.000 0.421 106 V N 6.921 126.417 119.914 -0.697 0.000 2.487 106 V HA 0.481 4.600 4.120 -0.001 0.000 0.298 106 V C -0.133 175.645 176.094 -0.528 0.000 1.028 106 V CA -0.686 61.131 62.300 -0.806 0.000 0.860 106 V CB 1.739 32.554 31.823 -1.681 0.000 0.991 106 V HN 0.689 nan 8.190 nan 0.000 0.427 107 R N 3.441 123.807 120.500 -0.223 0.000 2.234 107 R HA 0.342 4.681 4.340 -0.001 0.000 0.324 107 R C -1.074 175.112 176.300 -0.191 0.000 1.054 107 R CA -0.435 55.569 56.100 -0.160 0.000 0.912 107 R CB 0.380 30.642 30.300 -0.063 0.000 1.030 107 R HN 0.643 nan 8.270 nan 0.000 0.455 108 Y N 2.243 122.459 120.300 -0.139 0.000 2.511 108 Y HA -0.057 4.493 4.550 -0.001 0.000 0.332 108 Y C 1.702 177.567 175.900 -0.058 0.000 1.177 108 Y CA 0.914 58.993 58.100 -0.035 0.000 1.422 108 Y CB 1.378 39.856 38.460 0.029 0.000 1.271 108 Y HN 0.708 nan 8.280 nan 0.000 0.550 109 T N -2.117 112.523 114.554 0.144 0.000 3.003 109 T HA 0.084 4.434 4.350 -0.001 0.000 0.261 109 T C 0.279 175.024 174.700 0.074 0.000 1.003 109 T CA -0.358 61.782 62.100 0.067 0.000 0.917 109 T CB 0.023 68.902 68.868 0.018 0.000 1.084 109 T HN 0.434 nan 8.240 nan 0.000 0.522 110 N N 2.871 121.646 118.700 0.124 0.000 2.437 110 N HA 0.138 4.877 4.740 -0.001 0.000 0.243 110 N C 1.185 176.703 175.510 0.015 0.000 1.041 110 N CA 0.269 53.368 53.050 0.081 0.000 0.940 110 N CB 1.711 40.276 38.487 0.130 0.000 1.133 110 N HN 0.419 nan 8.380 nan 0.000 0.506 111 T N -0.812 113.733 114.554 -0.015 0.000 3.067 111 T HA -0.089 4.260 4.350 -0.001 0.000 0.261 111 T C 1.531 176.179 174.700 -0.086 0.000 1.110 111 T CA 1.403 63.466 62.100 -0.062 0.000 1.113 111 T CB -0.250 68.590 68.868 -0.047 0.000 0.917 111 T HN 0.493 nan 8.240 nan 0.000 0.499 112 T N -0.717 113.804 114.554 -0.056 0.000 3.037 112 T HA 0.352 4.701 4.350 -0.001 0.000 0.252 112 T C 0.856 175.515 174.700 -0.067 0.000 1.073 112 T CA -0.515 61.551 62.100 -0.057 0.000 1.091 112 T CB -0.527 68.325 68.868 -0.028 0.000 0.935 112 T HN 0.487 nan 8.240 nan 0.000 0.488 113 I N 3.601 124.136 120.570 -0.060 0.000 2.648 113 I HA 0.225 4.394 4.170 -0.001 0.000 0.284 113 I C -2.302 173.745 176.117 -0.117 0.000 1.153 113 I CA -2.500 58.769 61.300 -0.052 0.000 1.426 113 I CB 1.054 39.059 38.000 0.008 0.000 1.381 113 I HN 0.054 nan 8.210 nan 0.000 0.571 114 P HA 0.129 nan 4.420 nan 0.000 0.271 114 P C -1.591 175.637 177.300 -0.120 0.000 1.216 114 P CA -0.020 63.017 63.100 -0.103 0.000 0.776 114 P CB 0.307 31.976 31.700 -0.053 0.000 0.881 115 K N 2.181 122.491 120.400 -0.150 0.000 2.606 115 K HA 0.250 4.569 4.320 -0.001 0.000 0.196 115 K C -0.774 175.876 176.600 0.083 0.000 1.048 115 K CA -0.488 55.742 56.287 -0.095 0.000 1.017 115 K CB 0.675 32.987 32.500 -0.314 0.000 1.413 115 K HN 0.368 nan 8.250 nan 0.000 0.568 116 D N 1.108 121.534 120.400 0.044 0.000 2.389 116 D HA 0.022 4.662 4.640 -0.001 0.000 0.247 116 D C 0.796 177.085 176.300 -0.018 0.000 1.128 116 D CA 0.134 54.161 54.000 0.045 0.000 0.884 116 D CB 1.510 42.309 40.800 -0.001 0.000 1.194 116 D HN 0.567 nan 8.370 nan 0.000 0.441 117 G N 1.524 110.287 108.800 -0.061 0.000 3.316 117 G HA2 0.303 4.262 3.960 -0.001 0.000 0.255 117 G HA3 0.303 4.262 3.960 -0.001 0.000 0.255 117 G C 0.315 175.116 174.900 -0.164 0.000 0.880 117 G CA -0.160 44.719 45.100 -0.369 0.000 1.956 117 G HN 0.484 nan 8.290 nan 0.000 0.634 118 T N -3.282 111.203 114.554 -0.116 0.000 2.787 118 T HA 0.549 4.898 4.350 -0.001 0.000 0.297 118 T C -1.157 173.467 174.700 -0.127 0.000 1.221 118 T CA -0.718 61.319 62.100 -0.105 0.000 1.006 118 T CB 2.316 71.132 68.868 -0.086 0.000 1.328 118 T HN 0.110 nan 8.240 nan 0.000 0.509 119 V N 2.282 122.071 119.914 -0.209 0.000 2.284 119 V HA 0.651 4.771 4.120 -0.001 0.000 0.274 119 V C 1.414 177.387 176.094 -0.203 0.000 1.023 119 V CA 0.441 62.581 62.300 -0.267 0.000 0.808 119 V CB -0.135 31.401 31.823 -0.478 0.000 1.035 119 V HN 1.600 nan 8.190 nan 0.000 0.445 120 G N 4.902 113.628 108.800 -0.123 0.000 2.622 120 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.307 120 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.307 120 G C 1.101 175.955 174.900 -0.077 0.000 1.226 120 G CA 0.519 45.572 45.100 -0.077 0.000 0.997 120 G HN 1.288 nan 8.290 nan 0.000 0.551 121 G N 0.019 108.783 108.800 -0.059 0.000 2.744 121 G HA2 0.304 4.263 3.960 -0.001 0.000 0.211 121 G HA3 0.304 4.263 3.960 -0.001 0.000 0.211 121 G C 0.866 175.726 174.900 -0.068 0.000 1.143 121 G CA 1.438 46.509 45.100 -0.048 0.000 0.788 121 G HN 0.845 nan 8.290 nan 0.000 0.534 122 Q N 1.370 121.094 119.800 -0.126 0.000 2.295 122 Q HA 0.257 4.596 4.340 -0.001 0.000 0.259 122 Q C -0.728 175.177 176.000 -0.157 0.000 0.976 122 Q CA -0.575 55.129 55.803 -0.165 0.000 0.923 122 Q CB 0.829 29.347 28.738 -0.367 0.000 1.185 122 Q HN 0.097 nan 8.270 nan 0.000 0.410 123 D N 3.727 124.074 120.400 -0.089 0.000 2.425 123 D HA 0.104 4.744 4.640 -0.001 0.000 0.247 123 D C -0.588 175.668 176.300 -0.074 0.000 1.147 123 D CA 0.037 53.998 54.000 -0.065 0.000 0.879 123 D CB 0.506 41.288 40.800 -0.030 0.000 1.179 123 D HN 0.486 nan 8.370 nan 0.000 0.456 124 I N 3.240 123.768 120.570 -0.070 0.000 2.404 124 I HA 0.152 4.322 4.170 -0.001 0.000 0.293 124 I C 1.339 177.426 176.117 -0.050 0.000 0.992 124 I CA -0.256 61.008 61.300 -0.060 0.000 1.149 124 I CB 1.355 39.333 38.000 -0.037 0.000 1.315 124 I HN 0.582 nan 8.210 nan 0.000 0.446 125 T N 0.385 114.914 114.554 -0.042 0.000 2.969 125 T HA 0.226 4.575 4.350 -0.001 0.000 0.258 125 T C 0.565 175.247 174.700 -0.031 0.000 0.962 125 T CA -0.126 61.962 62.100 -0.020 0.000 0.903 125 T CB 0.606 69.472 68.868 -0.004 0.000 1.177 125 T HN 0.475 nan 8.240 nan 0.000 0.511 126 S N -0.530 115.132 115.700 -0.062 0.000 2.643 126 S HA 0.779 5.248 4.470 -0.001 0.000 0.270 126 S C -1.780 172.746 174.600 -0.123 0.000 1.166 126 S CA -0.209 57.949 58.200 -0.071 0.000 0.815 126 S CB 1.208 64.382 63.200 -0.043 0.000 1.139 126 S HN 0.852 nan 8.310 nan 0.000 0.472 127 A N 0.620 123.367 122.820 -0.121 0.000 2.330 127 A HA 1.015 5.334 4.320 -0.001 0.000 0.329 127 A C -0.255 177.278 177.584 -0.086 0.000 1.135 127 A CA -0.053 51.896 52.037 -0.146 0.000 0.817 127 A CB 1.227 20.128 19.000 -0.165 0.000 1.269 127 A HN 1.637 nan 8.150 nan 0.000 0.469 128 A N 1.028 123.803 122.820 -0.074 0.000 2.602 128 A HA 0.711 5.030 4.320 -0.001 0.000 0.290 128 A C -0.827 176.739 177.584 -0.030 0.000 1.114 128 A CA -0.816 51.196 52.037 -0.042 0.000 0.683 128 A CB 0.851 19.833 19.000 -0.029 0.000 1.281 128 A HN 0.863 nan 8.150 nan 0.000 0.416 129 N N 0.097 118.787 118.700 -0.016 0.000 2.487 129 N HA 0.570 5.309 4.740 -0.001 0.000 0.292 129 N C 0.057 175.566 175.510 -0.001 0.000 1.108 129 N CA -0.152 52.896 53.050 -0.003 0.000 0.956 129 N CB 1.708 40.197 38.487 0.003 0.000 1.176 129 N HN 0.937 nan 8.380 nan 0.000 0.484 130 A N 0.852 123.677 122.820 0.008 0.000 2.386 130 A HA 0.443 4.762 4.320 -0.001 0.000 0.248 130 A C 0.333 177.922 177.584 0.009 0.000 1.082 130 A CA -0.070 51.969 52.037 0.004 0.000 0.789 130 A CB 0.062 19.071 19.000 0.014 0.000 1.025 130 A HN 0.664 nan 8.150 nan 0.000 0.490 131 T N -1.743 112.812 114.554 0.002 0.000 2.906 131 T HA 0.550 4.900 4.350 -0.001 0.000 0.295 131 T C -0.470 174.233 174.700 0.004 0.000 1.075 131 T CA -0.741 61.362 62.100 0.006 0.000 1.005 131 T CB 0.891 69.760 68.868 0.002 0.000 1.136 131 T HN 0.655 nan 8.240 nan 0.000 0.498 132 V N 2.303 122.223 119.914 0.009 0.000 2.540 132 V HA 0.449 4.568 4.120 -0.001 0.000 0.297 132 V C 1.793 177.887 176.094 -0.000 0.000 1.024 132 V CA 1.506 63.810 62.300 0.007 0.000 1.105 132 V CB -0.056 31.774 31.823 0.013 0.000 0.938 132 V HN 1.561 nan 8.190 nan 0.000 0.482 133 G N 4.122 112.918 108.800 -0.006 0.000 2.213 133 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.236 133 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.236 133 G C 0.271 175.161 174.900 -0.018 0.000 0.991 133 G CA 0.201 45.295 45.100 -0.010 0.000 0.629 133 G HN 0.674 nan 8.290 nan 0.000 0.517 134 M N 1.940 121.527 119.600 -0.021 0.000 2.238 134 M HA 0.571 5.050 4.480 -0.001 0.000 0.350 134 M C 0.877 177.148 176.300 -0.047 0.000 1.321 134 M CA 0.371 55.652 55.300 -0.031 0.000 1.097 134 M CB 0.610 33.190 32.600 -0.032 0.000 1.713 134 M HN 0.756 nan 8.290 nan 0.000 0.455 135 A N 5.553 128.343 122.820 -0.050 0.000 2.454 135 A HA 0.543 4.863 4.320 -0.001 0.000 0.260 135 A C -0.544 176.978 177.584 -0.103 0.000 1.106 135 A CA -0.481 51.516 52.037 -0.067 0.000 0.780 135 A CB -0.143 18.825 19.000 -0.053 0.000 1.044 135 A HN 0.916 nan 8.150 nan 0.000 0.498 136 V N 0.033 119.859 119.914 -0.146 0.000 3.078 136 V HA 0.925 5.044 4.120 -0.001 0.000 0.311 136 V C -0.339 175.577 176.094 -0.297 0.000 1.138 136 V CA -0.565 61.595 62.300 -0.233 0.000 1.007 136 V CB 1.754 33.427 31.823 -0.250 0.000 1.045 136 V HN 0.758 nan 8.190 nan 0.000 0.432 137 T N 2.494 116.753 114.554 -0.492 0.000 2.886 137 T HA 0.630 4.979 4.350 -0.001 0.000 0.292 137 T C -0.667 173.736 174.700 -0.495 0.000 1.012 137 T CA -0.519 61.255 62.100 -0.542 0.000 0.982 137 T CB 1.803 70.181 68.868 -0.816 0.000 1.018 137 T HN 0.976 nan 8.240 nan 0.000 0.451 138 R N 1.784 122.179 120.500 -0.175 0.000 2.664 138 R HA 0.688 5.027 4.340 -0.001 0.000 0.286 138 R C -0.798 175.572 176.300 0.117 0.000 0.967 138 R CA -0.862 55.246 56.100 0.014 0.000 0.933 138 R CB 1.369 31.774 30.300 0.174 0.000 1.146 138 R HN 0.576 nan 8.270 nan 0.000 0.468 139 R N 1.798 122.389 120.500 0.152 0.000 2.621 139 R HA 0.570 4.909 4.340 -0.001 0.000 0.292 139 R C -1.314 175.030 176.300 0.073 0.000 0.969 139 R CA -0.535 55.639 56.100 0.123 0.000 0.887 139 R CB 2.106 32.474 30.300 0.114 0.000 1.180 139 R HN 0.829 nan 8.270 nan 0.000 0.450 140 G N -0.209 108.633 108.800 0.070 0.000 2.695 140 G HA2 0.204 4.163 3.960 -0.001 0.000 0.290 140 G HA3 0.204 4.163 3.960 -0.001 0.000 0.290 140 G C 0.021 174.932 174.900 0.018 0.000 1.410 140 G CA -0.351 44.767 45.100 0.029 0.000 0.844 140 G HN 0.576 nan 8.290 nan 0.000 0.478 141 S N -1.293 114.399 115.700 -0.013 0.000 2.527 141 S HA 0.015 4.484 4.470 -0.001 0.000 0.222 141 S C 1.668 176.272 174.600 0.006 0.000 0.985 141 S CA 1.645 59.836 58.200 -0.015 0.000 0.921 141 S CB 0.076 63.242 63.200 -0.056 0.000 0.772 141 S HN 0.424 nan 8.310 nan 0.000 0.529 142 T N 2.234 116.795 114.554 0.012 0.000 2.901 142 T HA 0.124 4.473 4.350 -0.001 0.000 0.252 142 T C 1.143 175.870 174.700 0.044 0.000 1.035 142 T CA 1.330 63.442 62.100 0.021 0.000 1.142 142 T CB -0.217 68.656 68.868 0.009 0.000 0.869 142 T HN 0.781 nan 8.240 nan 0.000 0.442 157 T N 1.674 116.221 114.554 -0.012 0.000 2.767 157 T HA 0.703 5.052 4.350 -0.001 0.000 0.284 157 T C -0.970 173.539 174.700 -0.318 0.000 0.973 157 T CA -0.139 61.935 62.100 -0.043 0.000 0.996 157 T CB 0.595 69.452 68.868 -0.017 0.000 0.927 157 T HN 0.445 nan 8.240 nan 0.000 0.456 158 H N 0.913 119.988 119.070 0.008 0.000 2.894 158 H HA 0.517 5.073 4.556 -0.001 0.000 0.367 158 H C -0.695 174.607 175.328 -0.043 0.000 1.144 158 H CA -0.653 55.392 56.048 -0.006 0.000 1.180 158 H CB 2.298 32.069 29.762 0.015 0.000 1.758 158 H HN 0.499 nan 8.280 nan 0.000 0.541 159 S N 0.296 116.019 115.700 0.039 0.000 2.638 159 S HA 0.847 5.317 4.470 -0.001 0.000 0.302 159 S C 0.332 174.927 174.600 -0.009 0.000 1.096 159 S CA -0.239 57.941 58.200 -0.033 0.000 0.953 159 S CB 2.534 65.692 63.200 -0.071 0.000 1.107 159 S HN 0.926 nan 8.310 nan 0.000 0.503 160 G N 0.447 109.222 108.800 -0.042 0.000 2.450 160 G HA2 0.549 4.508 3.960 -0.001 0.000 0.273 160 G HA3 0.549 4.508 3.960 -0.001 0.000 0.273 160 G C -1.641 173.229 174.900 -0.049 0.000 1.221 160 G CA -0.481 44.602 45.100 -0.028 0.000 0.900 160 G HN 0.689 nan 8.290 nan 0.000 0.483 161 S N -1.239 114.438 115.700 -0.038 0.000 2.570 161 S HA 0.627 5.096 4.470 -0.001 0.000 0.286 161 S C -0.399 174.180 174.600 -0.035 0.000 1.099 161 S CA -0.474 57.701 58.200 -0.041 0.000 0.913 161 S CB 1.975 65.159 63.200 -0.027 0.000 1.085 161 S HN 0.781 nan 8.310 nan 0.000 0.480 162 V N 2.946 122.838 119.914 -0.036 0.000 2.521 162 V HA 0.171 4.291 4.120 -0.001 0.000 0.286 162 V C 1.531 177.619 176.094 -0.009 0.000 1.034 162 V CA 0.538 62.827 62.300 -0.018 0.000 1.045 162 V CB 0.533 32.349 31.823 -0.013 0.000 0.974 162 V HN 1.177 nan 8.190 nan 0.000 0.480 163 T N 1.055 115.604 114.554 -0.008 0.000 2.990 163 T HA 0.601 4.950 4.350 -0.001 0.000 0.249 163 T C 0.390 175.098 174.700 0.013 0.000 1.039 163 T CA 0.486 62.583 62.100 -0.006 0.000 1.036 163 T CB 0.532 69.388 68.868 -0.021 0.000 0.994 163 T HN 1.063 nan 8.240 nan 0.000 0.489 164 A N 0.417 123.255 122.820 0.030 0.000 2.608 164 A HA 0.718 5.037 4.320 -0.001 0.000 0.292 164 A C -1.704 175.927 177.584 0.079 0.000 1.066 164 A CA -0.978 51.092 52.037 0.055 0.000 0.676 164 A CB 0.874 19.919 19.000 0.075 0.000 1.277 164 A HN 0.310 nan 8.150 nan 0.000 0.413 165 L N 0.336 121.607 121.223 0.079 0.000 2.303 165 L HA 0.540 4.880 4.340 -0.001 0.000 0.266 165 L C 0.318 177.249 176.870 0.101 0.000 1.011 165 L CA -0.863 54.032 54.840 0.092 0.000 0.818 165 L CB 1.462 43.562 42.059 0.067 0.000 1.326 165 L HN 0.988 nan 8.230 nan 0.000 0.435 166 N N -0.266 118.501 118.700 0.112 0.000 2.735 166 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 166 N C -0.399 175.178 175.510 0.112 0.000 1.083 166 N CA 0.494 53.608 53.050 0.107 0.000 0.703 166 N CB -0.782 37.753 38.487 0.080 0.000 1.005 166 N HN 0.710 nan 8.380 nan 0.000 0.550 167 A N 0.024 122.928 122.820 0.140 0.000 2.340 167 A HA 0.559 4.879 4.320 -0.001 0.000 0.268 167 A C 0.645 178.233 177.584 0.006 0.000 1.100 167 A CA 0.196 52.305 52.037 0.121 0.000 0.803 167 A CB 0.652 19.826 19.000 0.290 0.000 1.043 167 A HN 0.177 nan 8.150 nan 0.000 0.488 168 T N 1.596 116.098 114.554 -0.087 0.000 2.795 168 T HA 0.534 4.883 4.350 -0.001 0.000 0.282 168 T C -0.485 173.950 174.700 -0.443 0.000 0.980 168 T CA -0.256 61.697 62.100 -0.245 0.000 1.012 168 T CB 1.064 69.842 68.868 -0.150 0.000 0.936 168 T HN 0.459 nan 8.240 nan 0.000 0.457 169 V N 3.796 123.332 119.914 -0.630 0.000 2.531 169 V HA 0.474 4.594 4.120 -0.001 0.000 0.301 169 V C -0.246 175.379 176.094 -0.782 0.000 1.034 169 V CA -1.073 60.723 62.300 -0.840 0.000 0.865 169 V CB 1.837 32.939 31.823 -1.201 0.000 0.995 169 V HN 0.773 nan 8.190 nan 0.000 0.424 170 N N 2.901 121.241 118.700 -0.600 0.000 2.546 170 N HA 0.302 5.042 4.740 -0.001 0.000 0.238 170 N C -0.092 175.215 175.510 -0.339 0.000 0.984 170 N CA -0.384 52.419 53.050 -0.412 0.000 0.935 170 N CB 0.697 39.034 38.487 -0.250 0.000 1.122 170 N HN 0.553 nan 8.380 nan 0.000 0.510 171 Y N 2.169 122.391 120.300 -0.130 0.000 2.529 171 Y HA 0.274 4.824 4.550 -0.001 0.000 0.290 171 Y C 1.722 177.588 175.900 -0.058 0.000 1.177 171 Y CA 0.515 58.567 58.100 -0.079 0.000 1.305 171 Y CB -0.380 38.065 38.460 -0.025 0.000 1.047 171 Y HN 0.679 nan 8.280 nan 0.000 0.522 172 G N -0.969 107.858 108.800 0.045 0.000 2.730 172 G HA2 0.200 4.160 3.960 -0.001 0.000 0.686 172 G HA3 0.200 4.160 3.960 -0.001 0.000 0.686 172 G C 0.590 175.506 174.900 0.026 0.000 1.343 172 G CA -0.424 44.690 45.100 0.023 0.000 0.826 172 G HN 0.974 nan 8.290 nan 0.000 0.582 173 G N -1.051 107.755 108.800 0.010 0.000 2.203 173 G HA2 0.347 4.307 3.960 -0.001 0.000 0.263 173 G HA3 0.347 4.307 3.960 -0.001 0.000 0.263 173 G C 1.967 176.863 174.900 -0.005 0.000 1.012 173 G CA 1.114 46.220 45.100 0.009 0.000 0.749 173 G HN 3.166 nan 8.290 nan 0.000 0.512 174 G N -1.231 107.555 108.800 -0.024 0.000 2.176 174 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.253 174 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.253 174 G C 0.076 174.920 174.900 -0.093 0.000 0.979 174 G CA 0.578 45.650 45.100 -0.047 0.000 0.641 174 G HN 0.823 nan 8.290 nan 0.000 0.530 175 D N 1.313 121.664 120.400 -0.083 0.000 2.563 175 D HA 0.438 5.077 4.640 -0.001 0.000 0.222 175 D C 0.358 176.562 176.300 -0.161 0.000 1.145 175 D CA 0.106 54.008 54.000 -0.164 0.000 1.001 175 D CB 0.978 41.781 40.800 0.006 0.000 1.049 175 D HN 0.206 nan 8.370 nan 0.000 0.515 176 V N 1.721 121.479 119.914 -0.261 0.000 2.427 176 V HA 0.370 4.490 4.120 -0.001 0.000 0.286 176 V C 0.554 176.327 176.094 -0.535 0.000 1.034 176 V CA -0.835 61.216 62.300 -0.415 0.000 0.893 176 V CB 1.722 33.308 31.823 -0.395 0.000 0.982 176 V HN 0.223 nan 8.190 nan 0.000 0.452 177 V N 2.912 122.470 119.914 -0.594 0.000 2.715 177 V HA 0.767 4.887 4.120 -0.001 0.000 0.310 177 V C -1.283 174.450 176.094 -0.601 0.000 1.054 177 V CA -0.749 61.295 62.300 -0.426 0.000 0.928 177 V CB 1.672 33.458 31.823 -0.061 0.000 1.007 177 V HN 0.673 nan 8.190 nan 0.000 0.437 178 Y N 1.184 121.462 120.300 -0.037 0.000 2.602 178 Y HA 0.803 5.353 4.550 -0.001 0.000 0.342 178 Y C 1.189 177.107 175.900 0.030 0.000 1.029 178 Y CA -0.203 57.883 58.100 -0.023 0.000 1.080 178 Y CB 2.158 40.604 38.460 -0.023 0.000 1.284 178 Y HN 1.184 nan 8.280 nan 0.000 0.485 179 G N 0.900 109.819 108.800 0.198 0.000 2.147 179 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.244 179 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.244 179 G C -0.371 174.627 174.900 0.165 0.000 1.005 179 G CA -0.366 44.831 45.100 0.162 0.000 0.713 179 G HN 0.254 nan 8.290 nan 0.000 0.515 180 M N -0.018 119.683 119.600 0.168 0.000 2.288 180 M HA 0.512 4.992 4.480 -0.001 0.000 0.334 180 M C 0.925 177.386 176.300 0.269 0.000 1.150 180 M CA -1.261 54.178 55.300 0.232 0.000 1.118 180 M CB 0.808 33.550 32.600 0.236 0.000 1.501 180 M HN 0.091 nan 8.290 nan 0.000 0.462 181 I N 1.981 122.731 120.570 0.301 0.000 2.337 181 I HA 0.255 4.424 4.170 -0.001 0.000 0.291 181 I C 0.669 176.959 176.117 0.288 0.000 1.046 181 I CA -0.214 61.244 61.300 0.264 0.000 1.324 181 I CB 0.371 38.518 38.000 0.246 0.000 1.409 181 I HN 0.540 nan 8.210 nan 0.000 0.494 182 R N 5.156 125.751 120.500 0.158 0.000 2.349 182 R HA 0.567 4.907 4.340 -0.001 0.000 0.299 182 R C -0.389 175.869 176.300 -0.070 0.000 1.027 182 R CA -0.196 55.838 56.100 -0.110 0.000 0.958 182 R CB 1.187 31.437 30.300 -0.084 0.000 1.047 182 R HN 0.816 nan 8.270 nan 0.000 0.468 183 T N 0.374 114.849 114.554 -0.132 0.000 2.841 183 T HA 0.369 4.718 4.350 -0.001 0.000 0.296 183 T C -0.664 173.989 174.700 -0.078 0.000 1.166 183 T CA -1.142 60.940 62.100 -0.030 0.000 1.007 183 T CB 1.423 70.361 68.868 0.117 0.000 1.253 183 T HN 0.696 nan 8.240 nan 0.000 0.511 191 C N 2.393 121.690 119.300 -0.005 0.000 2.470 191 C HA 0.824 5.284 4.460 -0.001 0.000 0.350 191 C C -2.352 172.590 174.990 -0.080 0.000 1.341 191 C CA -1.739 57.235 59.018 -0.073 0.000 2.440 191 C CB 0.499 28.145 27.740 -0.157 0.000 2.295 191 C HN 0.685 nan 8.230 nan 0.000 0.645 192 P HA 0.433 nan 4.420 nan 0.000 0.281 192 P C 0.854 178.151 177.300 -0.005 0.000 1.252 192 P CA 1.924 65.018 63.100 -0.010 0.000 0.778 192 P CB 0.817 32.510 31.700 -0.010 0.000 0.895 193 G N 3.062 111.860 108.800 -0.003 0.000 2.232 193 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.226 193 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.226 193 G C 0.875 175.760 174.900 -0.025 0.000 0.996 193 G CA -0.052 45.037 45.100 -0.017 0.000 0.626 193 G HN 0.456 nan 8.290 nan 0.000 0.509 194 D N 1.285 121.678 120.400 -0.010 0.000 2.347 194 D HA 0.178 4.817 4.640 -0.001 0.000 0.215 194 D C 1.437 177.734 176.300 -0.004 0.000 0.976 194 D CA 0.830 54.828 54.000 -0.003 0.000 0.884 194 D CB 0.014 40.821 40.800 0.013 0.000 0.915 194 D HN 0.401 nan 8.370 nan 0.000 0.526 195 S N -0.623 115.075 115.700 -0.004 0.000 2.558 195 S HA 0.299 4.768 4.470 -0.001 0.000 0.291 195 S C 1.597 176.154 174.600 -0.073 0.000 1.306 195 S CA 0.685 58.879 58.200 -0.010 0.000 1.056 195 S CB 1.015 64.234 63.200 0.032 0.000 0.836 195 S HN 0.454 nan 8.310 nan 0.000 0.504 196 G N 2.035 110.797 108.800 -0.063 0.000 2.253 196 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.251 196 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.251 196 G C 0.435 175.312 174.900 -0.039 0.000 0.998 196 G CA -0.056 45.005 45.100 -0.066 0.000 0.621 196 G HN 1.140 nan 8.290 nan 0.000 0.524 197 G N 0.995 109.781 108.800 -0.022 0.000 2.606 197 G HA2 0.573 4.533 3.960 -0.001 0.000 0.252 197 G HA3 0.573 4.533 3.960 -0.001 0.000 0.252 197 G C -1.811 173.075 174.900 -0.024 0.000 1.206 197 G CA -0.240 44.826 45.100 -0.056 0.000 0.861 197 G HN 0.337 nan 8.290 nan 0.000 0.561 198 P HA 0.209 nan 4.420 nan 0.000 0.275 198 P C -0.822 176.525 177.300 0.079 0.000 1.228 198 P CA -0.453 62.487 63.100 -0.268 0.000 0.786 198 P CB 1.711 32.955 31.700 -0.761 0.000 0.927 199 L N 5.493 126.801 121.223 0.141 0.000 2.296 199 L HA 0.503 4.842 4.340 -0.001 0.000 0.286 199 L C -0.693 176.290 176.870 0.189 0.000 1.023 199 L CA -0.664 54.126 54.840 -0.083 0.000 0.812 199 L CB 0.464 42.159 42.059 -0.607 0.000 1.223 199 L HN 0.392 nan 8.230 nan 0.000 0.421 200 Y N 1.734 122.045 120.300 0.019 0.000 2.644 200 Y HA 0.826 5.375 4.550 -0.001 0.000 0.338 200 Y C -1.007 174.889 175.900 -0.006 0.000 1.119 200 Y CA -1.274 56.868 58.100 0.071 0.000 1.060 200 Y CB 1.691 40.247 38.460 0.160 0.000 1.294 200 Y HN 0.474 nan 8.280 nan 0.000 0.472 201 S N 1.690 117.477 115.700 0.144 0.000 2.776 201 S HA 0.622 5.092 4.470 -0.001 0.000 0.284 201 S C -0.153 174.543 174.600 0.160 0.000 1.160 201 S CA 0.149 58.375 58.200 0.044 0.000 1.051 201 S CB 0.089 63.276 63.200 -0.023 0.000 1.037 201 S HN 2.089 nan 8.310 nan 0.000 0.485 208 R N 2.086 122.614 120.500 0.046 0.000 2.265 208 R HA 0.829 5.168 4.340 -0.001 0.000 0.319 208 R C 0.128 176.436 176.300 0.013 0.000 1.006 208 R CA -0.204 55.897 56.100 0.001 0.000 0.880 208 R CB 0.952 31.254 30.300 0.004 0.000 1.077 208 R HN 0.485 nan 8.270 nan 0.000 0.454 209 A N 3.857 126.574 122.820 -0.172 0.000 2.454 209 A HA 0.319 4.638 4.320 -0.001 0.000 0.260 209 A C 0.985 178.448 177.584 -0.201 0.000 1.106 209 A CA -0.170 51.617 52.037 -0.416 0.000 0.780 209 A CB 0.103 18.356 19.000 -1.246 0.000 1.044 209 A HN 0.871 nan 8.150 nan 0.000 0.498 210 I N 1.477 122.049 120.570 0.004 0.000 4.033 210 I HA 0.309 4.478 4.170 -0.001 0.000 0.296 210 I C 1.190 177.359 176.117 0.087 0.000 1.210 210 I CA 0.643 61.953 61.300 0.018 0.000 1.341 210 I CB 0.586 38.584 38.000 -0.003 0.000 1.369 210 I HN 0.707 nan 8.210 nan 0.000 0.453 211 G N 0.970 109.897 108.800 0.211 0.000 2.682 211 G HA2 0.720 4.680 3.960 -0.001 0.000 0.290 211 G HA3 0.720 4.680 3.960 -0.001 0.000 0.290 211 G C -1.781 173.373 174.900 0.424 0.000 1.425 211 G CA -0.456 44.812 45.100 0.281 0.000 0.807 211 G HN -0.073 nan 8.290 nan 0.000 0.482 212 L N 0.640 122.128 121.223 0.441 0.000 2.385 212 L HA 0.435 4.774 4.340 -0.001 0.000 0.273 212 L C 0.130 177.246 176.870 0.410 0.000 0.990 212 L CA -0.813 54.254 54.840 0.378 0.000 0.821 212 L CB 2.394 44.627 42.059 0.290 0.000 1.279 212 L HN 0.449 nan 8.230 nan 0.000 0.412 213 T N 0.681 115.430 114.554 0.325 0.000 2.817 213 T HA 0.008 4.357 4.350 -0.001 0.000 0.295 213 T C 0.857 175.573 174.700 0.027 0.000 0.958 213 T CA 0.238 62.374 62.100 0.061 0.000 1.157 213 T CB 1.284 70.192 68.868 0.068 0.000 0.898 213 T HN 0.747 nan 8.240 nan 0.000 0.536 214 S N 2.321 118.011 115.700 -0.018 0.000 2.517 214 S HA 0.565 5.035 4.470 -0.001 0.000 0.228 214 S C 0.892 175.566 174.600 0.123 0.000 1.060 214 S CA 0.662 58.959 58.200 0.163 0.000 0.937 214 S CB 0.011 63.371 63.200 0.266 0.000 0.840 214 S HN 1.068 nan 8.310 nan 0.000 0.546 215 G N -1.607 107.256 108.800 0.105 0.000 2.320 215 G HA2 0.517 4.476 3.960 -0.001 0.000 0.296 215 G HA3 0.517 4.476 3.960 -0.001 0.000 0.296 215 G C -0.272 174.779 174.900 0.252 0.000 1.306 215 G CA 0.014 45.192 45.100 0.130 0.000 0.836 215 G HN 1.222 nan 8.290 nan 0.000 0.517 216 G N -1.378 107.583 108.800 0.268 0.000 2.368 216 G HA2 0.707 4.667 3.960 -0.001 0.000 0.269 216 G HA3 0.707 4.667 3.960 -0.001 0.000 0.269 216 G C -0.416 174.579 174.900 0.159 0.000 1.291 216 G CA 0.939 46.211 45.100 0.287 0.000 0.903 216 G HN 2.276 nan 8.290 nan 0.000 0.483 217 S N -1.168 114.595 115.700 0.106 0.000 2.632 217 S HA 0.968 5.437 4.470 -0.001 0.000 0.289 217 S C 0.645 175.258 174.600 0.021 0.000 1.115 217 S CA 0.578 58.816 58.200 0.063 0.000 0.889 217 S CB 1.556 64.799 63.200 0.072 0.000 1.116 217 S HN 2.918 nan 8.310 nan 0.000 0.486 218 G N 1.409 110.215 108.800 0.011 0.000 2.593 218 G HA2 0.069 4.028 3.960 -0.001 0.000 0.237 218 G HA3 0.069 4.028 3.960 -0.001 0.000 0.237 218 G C -0.674 174.215 174.900 -0.018 0.000 1.312 218 G CA 0.211 45.308 45.100 -0.005 0.000 0.896 218 G HN 2.094 nan 8.290 nan 0.000 0.574 219 N N -3.509 115.171 118.700 -0.032 0.000 3.179 219 N HA 0.460 5.199 4.740 -0.001 0.000 0.250 219 N C 0.849 176.312 175.510 -0.077 0.000 1.507 219 N CA 0.387 53.407 53.050 -0.050 0.000 0.883 219 N CB 0.740 39.207 38.487 -0.033 0.000 1.435 219 N HN 1.674 nan 8.380 nan 0.000 0.532 220 C N -1.492 117.739 119.300 -0.115 0.000 2.562 220 C HA 0.335 4.795 4.460 -0.001 0.000 0.266 220 C C 1.624 176.579 174.990 -0.058 0.000 1.382 220 C CA 0.477 59.394 59.018 -0.168 0.000 1.742 220 C CB -1.624 25.918 27.740 -0.329 0.000 1.812 220 C HN 0.597 nan 8.230 nan 0.000 0.559 221 S N 2.064 117.746 115.700 -0.030 0.000 2.341 221 S HA -0.058 4.411 4.470 -0.001 0.000 0.216 221 S C 2.184 176.784 174.600 -0.001 0.000 1.034 221 S CA 1.706 59.905 58.200 -0.002 0.000 0.964 221 S CB -0.278 62.922 63.200 0.000 0.000 0.882 221 S HN 0.912 nan 8.310 nan 0.000 0.469 222 S N 0.253 115.948 115.700 -0.008 0.000 2.524 222 S HA 0.509 4.979 4.470 -0.001 0.000 0.216 222 S C 0.896 175.492 174.600 -0.006 0.000 0.987 222 S CA 0.331 58.529 58.200 -0.004 0.000 0.909 222 S CB 0.140 63.338 63.200 -0.003 0.000 0.781 222 S HN 0.832 nan 8.310 nan 0.000 0.521 223 G N -1.055 107.735 108.800 -0.016 0.000 2.539 223 G HA2 0.450 4.410 3.960 -0.001 0.000 0.686 223 G HA3 0.450 4.410 3.960 -0.001 0.000 0.686 223 G C -0.337 174.548 174.900 -0.024 0.000 1.258 223 G CA -0.513 44.576 45.100 -0.018 0.000 0.846 223 G HN 1.294 nan 8.290 nan 0.000 0.647 224 G N -1.457 107.326 108.800 -0.028 0.000 2.606 224 G HA2 0.893 4.853 3.960 -0.001 0.000 0.300 224 G HA3 0.893 4.853 3.960 -0.001 0.000 0.300 224 G C -1.029 173.848 174.900 -0.040 0.000 1.360 224 G CA 0.570 45.654 45.100 -0.028 0.000 0.783 224 G HN 1.332 nan 8.290 nan 0.000 0.484 225 T N 0.805 115.327 114.554 -0.053 0.000 2.841 225 T HA 0.700 5.050 4.350 -0.001 0.000 0.285 225 T C -0.712 173.882 174.700 -0.178 0.000 0.991 225 T CA -0.257 61.766 62.100 -0.129 0.000 0.966 225 T CB 1.656 70.446 68.868 -0.131 0.000 0.962 225 T HN 0.562 nan 8.240 nan 0.000 0.438 226 T N 3.090 117.490 114.554 -0.256 0.000 2.876 226 T HA 0.659 5.009 4.350 -0.001 0.000 0.289 226 T C -0.952 173.450 174.700 -0.497 0.000 1.014 226 T CA -0.539 61.385 62.100 -0.293 0.000 0.986 226 T CB 0.777 69.501 68.868 -0.241 0.000 1.021 226 T HN 0.338 nan 8.240 nan 0.000 0.458 227 F N 1.898 121.675 119.950 -0.287 0.000 2.450 227 F HA 0.723 5.249 4.527 -0.001 0.000 0.332 227 F C -0.447 175.091 175.800 -0.436 0.000 1.093 227 F CA -1.023 56.876 58.000 -0.168 0.000 1.003 227 F CB 1.144 40.120 39.000 -0.040 0.000 1.151 227 F HN 0.430 nan 8.300 nan 0.000 0.474 228 F N 0.613 120.724 119.950 0.270 0.000 2.540 228 F HA 0.390 4.916 4.527 -0.001 0.000 0.317 228 F C -0.203 175.729 175.800 0.221 0.000 1.104 228 F CA -1.195 56.934 58.000 0.215 0.000 0.913 228 F CB 1.770 40.861 39.000 0.151 0.000 1.170 228 F HN 0.285 nan 8.300 nan 0.000 0.450 229 Q N 4.650 124.679 119.800 0.383 0.000 2.296 229 Q HA 0.342 4.682 4.340 -0.001 0.000 0.262 229 Q C -2.685 173.493 176.000 0.297 0.000 0.981 229 Q CA -1.840 54.160 55.803 0.328 0.000 0.905 229 Q CB 1.069 30.013 28.738 0.342 0.000 1.186 229 Q HN 0.169 nan 8.270 nan 0.000 0.399 230 P HA -0.113 nan 4.420 nan 0.000 0.263 230 P C 0.081 177.453 177.300 0.119 0.000 1.195 230 P CA 0.117 63.311 63.100 0.157 0.000 0.762 230 P CB 0.881 32.651 31.700 0.117 0.000 0.799 231 V N 3.798 123.766 119.914 0.090 0.000 2.667 231 V HA -0.179 3.941 4.120 -0.001 0.000 0.252 231 V C 2.025 178.088 176.094 -0.052 0.000 1.065 231 V CA 2.718 65.042 62.300 0.041 0.000 1.083 231 V CB -1.253 30.581 31.823 0.018 0.000 0.692 231 V HN 0.704 nan 8.190 nan 0.000 0.468 232 T N -2.569 111.954 114.554 -0.050 0.000 2.803 232 T HA -0.236 4.113 4.350 -0.001 0.000 0.269 232 T C 1.645 176.284 174.700 -0.102 0.000 1.052 232 T CA 1.764 63.820 62.100 -0.073 0.000 1.136 232 T CB -0.484 68.355 68.868 -0.047 0.000 0.864 232 T HN 0.646 nan 8.240 nan 0.000 0.467 233 E N 1.840 121.983 120.200 -0.095 0.000 2.077 233 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 233 E C 2.155 178.511 176.600 -0.406 0.000 0.989 233 E CA 0.960 57.270 56.400 -0.149 0.000 0.800 233 E CB -0.328 29.358 29.700 -0.022 0.000 0.746 233 E HN 0.685 nan 8.360 nan 0.000 0.452 234 A N 1.274 123.751 122.820 -0.572 0.000 2.176 234 A HA -0.026 4.293 4.320 -0.001 0.000 0.214 234 A C 1.601 178.941 177.584 -0.407 0.000 1.327 234 A CA 0.889 52.388 52.037 -0.896 0.000 1.015 234 A CB -0.783 17.875 19.000 -0.570 0.000 0.818 234 A HN 0.206 nan 8.150 nan 0.000 0.500 235 S N -0.818 114.792 115.700 -0.150 0.000 2.860 235 S HA -0.455 4.015 4.470 -0.001 0.000 0.369 235 S C 1.929 176.433 174.600 -0.159 0.000 1.562 235 S CA 2.793 60.919 58.200 -0.123 0.000 1.078 235 S CB -1.116 62.021 63.200 -0.104 0.000 0.994 235 S HN 1.623 nan 8.310 nan 0.000 0.469 236 A N -0.782 121.865 122.820 -0.288 0.000 1.908 236 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 236 A C 1.781 179.168 177.584 -0.328 0.000 1.181 236 A CA 1.919 53.742 52.037 -0.356 0.000 0.627 236 A CB -0.741 17.918 19.000 -0.570 0.000 0.818 236 A HN 0.805 nan 8.150 nan 0.000 0.445 237 Y N -1.182 119.046 120.300 -0.121 0.000 2.478 237 Y HA 0.370 4.920 4.550 -0.001 0.000 0.261 237 Y C 1.792 177.614 175.900 -0.130 0.000 1.127 237 Y CA -0.281 57.738 58.100 -0.134 0.000 1.288 237 Y CB -0.334 38.004 38.460 -0.204 0.000 1.084 237 Y HN 0.428 nan 8.280 nan 0.000 0.530 238 G N 1.175 109.980 108.800 0.009 0.000 2.246 238 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.273 238 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.273 238 G C -0.020 174.873 174.900 -0.010 0.000 1.055 238 G CA 0.363 45.459 45.100 -0.007 0.000 0.851 238 G HN 0.460 nan 8.290 nan 0.000 0.500 239 V N -3.852 116.055 119.914 -0.011 0.000 3.103 239 V HA 0.997 5.116 4.120 -0.001 0.000 0.318 239 V C 0.210 176.308 176.094 0.006 0.000 1.114 239 V CA -0.463 61.831 62.300 -0.010 0.000 1.020 239 V CB 2.208 33.998 31.823 -0.054 0.000 1.085 239 V HN 0.672 nan 8.190 nan 0.000 0.446 240 S N 0.517 116.238 115.700 0.036 0.000 2.548 240 S HA 0.708 5.178 4.470 -0.001 0.000 0.286 240 S C -0.304 174.352 174.600 0.092 0.000 1.098 240 S CA -0.303 57.920 58.200 0.038 0.000 0.930 240 S CB 1.747 64.969 63.200 0.036 0.000 1.070 240 S HN 1.620 nan 8.310 nan 0.000 0.480 241 V N 1.721 121.650 119.914 0.025 0.000 3.096 241 V HA 0.642 4.761 4.120 -0.001 0.000 0.306 241 V C -0.602 175.558 176.094 0.109 0.000 1.088 241 V CA 0.101 62.403 62.300 0.004 0.000 1.129 241 V CB -0.359 31.370 31.823 -0.157 0.000 1.014 241 V HN 0.933 nan 8.190 nan 0.000 0.486 242 Y N 0.000 120.330 120.300 0.050 0.000 2.660 242 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 242 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 242 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758