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 1ogf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N 1.524 121.888 120.400 -0.060 0.000 2.412 2 K HA 0.174 4.494 4.320 -0.000 0.000 0.281 2 K C 0.400 176.927 176.600 -0.122 0.000 1.027 2 K CA 0.236 56.477 56.287 -0.077 0.000 0.989 2 K CB 0.892 33.363 32.500 -0.048 0.000 0.935 2 K HN 0.528 nan 8.250 nan 0.000 0.475 3 K N 2.180 122.442 120.400 -0.231 0.000 2.021 3 K HA -0.036 4.283 4.320 -0.000 0.000 0.205 3 K C 0.561 176.932 176.600 -0.381 0.000 1.047 3 K CA 1.026 57.069 56.287 -0.406 0.000 0.943 3 K CB 0.037 32.081 32.500 -0.760 0.000 0.725 3 K HN 0.619 nan 8.250 nan 0.000 0.439 4 H N -1.318 117.752 119.070 -0.000 0.000 2.771 4 H HA 0.462 5.018 4.556 -0.000 0.000 0.344 4 H C 0.618 175.947 175.328 0.002 0.000 1.260 4 H CA -0.056 55.993 56.048 0.001 0.000 1.276 4 H CB 0.994 30.758 29.762 0.003 0.000 1.881 4 H HN 0.388 nan 8.280 nan 0.000 0.615 5 G N -0.052 108.837 108.800 0.149 0.000 2.728 5 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.294 5 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.294 5 G C -0.295 174.635 174.900 0.050 0.000 1.342 5 G CA -0.332 44.816 45.100 0.079 0.000 0.866 5 G HN 0.711 nan 8.290 nan 0.000 0.534 6 I N 0.176 120.768 120.570 0.038 0.000 2.752 6 I HA 0.180 4.349 4.170 -0.000 0.000 0.287 6 I C 1.889 178.015 176.117 0.016 0.000 1.188 6 I CA -0.224 61.093 61.300 0.028 0.000 1.427 6 I CB 0.756 38.774 38.000 0.031 0.000 1.365 6 I HN 0.753 nan 8.210 nan 0.000 0.585 7 L N 7.408 128.637 121.223 0.010 0.000 2.109 7 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 7 L C 1.175 178.033 176.870 -0.021 0.000 1.086 7 L CA 1.215 56.052 54.840 -0.004 0.000 0.760 7 L CB -0.640 41.418 42.059 -0.003 0.000 0.910 7 L HN 0.653 nan 8.230 nan 0.000 0.437 8 N N -0.200 118.492 118.700 -0.014 0.000 2.452 8 N HA -0.088 4.652 4.740 -0.000 0.000 0.266 8 N C 1.259 176.729 175.510 -0.067 0.000 1.209 8 N CA 0.714 53.741 53.050 -0.038 0.000 0.929 8 N CB 1.144 39.635 38.487 0.008 0.000 1.063 8 N HN 0.459 nan 8.380 nan 0.000 0.472 9 S N 4.107 119.709 115.700 -0.163 0.000 2.368 9 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 9 S C 1.451 175.983 174.600 -0.113 0.000 1.030 9 S CA 0.869 58.967 58.200 -0.170 0.000 0.999 9 S CB -0.435 62.617 63.200 -0.247 0.000 0.844 9 S HN 0.685 nan 8.310 nan 0.000 0.459 10 H N 2.088 121.169 119.070 0.017 0.000 2.353 10 H HA 0.131 4.687 4.556 -0.000 0.000 0.300 10 H C 2.271 177.612 175.328 0.021 0.000 1.090 10 H CA 1.454 57.513 56.048 0.018 0.000 1.327 10 H CB -0.648 29.126 29.762 0.020 0.000 1.383 10 H HN 0.380 nan 8.280 nan 0.000 0.508 11 L N 0.235 121.537 121.223 0.132 0.000 2.056 11 L HA -0.082 4.257 4.340 -0.000 0.000 0.207 11 L C 2.936 179.842 176.870 0.060 0.000 1.078 11 L CA 0.833 55.725 54.840 0.086 0.000 0.749 11 L CB -0.637 41.464 42.059 0.070 0.000 0.901 11 L HN 0.199 nan 8.230 nan 0.000 0.433 12 A N 0.674 123.519 122.820 0.041 0.000 1.892 12 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 12 A C 2.330 179.937 177.584 0.038 0.000 1.188 12 A CA 2.018 54.074 52.037 0.032 0.000 0.631 12 A CB -0.431 18.577 19.000 0.013 0.000 0.822 12 A HN 0.357 nan 8.150 nan 0.000 0.447 13 K N -0.685 119.742 120.400 0.046 0.000 2.097 13 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 13 K C 1.766 178.394 176.600 0.047 0.000 1.049 13 K CA 1.224 57.540 56.287 0.048 0.000 0.933 13 K CB -0.248 32.289 32.500 0.061 0.000 0.717 13 K HN 0.403 nan 8.250 nan 0.000 0.442 14 I N 1.341 121.943 120.570 0.053 0.000 2.202 14 I HA -0.215 3.954 4.170 -0.000 0.000 0.242 14 I C 2.200 178.342 176.117 0.041 0.000 1.091 14 I CA 1.431 62.758 61.300 0.046 0.000 1.368 14 I CB -0.973 37.057 38.000 0.050 0.000 1.058 14 I HN 0.164 nan 8.210 nan 0.000 0.410 15 L N 0.687 121.936 121.223 0.043 0.000 2.083 15 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 15 L C 2.797 179.691 176.870 0.040 0.000 1.083 15 L CA 1.226 56.090 54.840 0.041 0.000 0.752 15 L CB -0.868 41.217 42.059 0.042 0.000 0.899 15 L HN 0.175 nan 8.230 nan 0.000 0.433 16 A N -0.148 122.696 122.820 0.039 0.000 1.940 16 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 16 A C 1.878 179.484 177.584 0.038 0.000 1.176 16 A CA 2.057 54.116 52.037 0.038 0.000 0.631 16 A CB -0.383 18.638 19.000 0.034 0.000 0.814 16 A HN 0.381 nan 8.150 nan 0.000 0.446 17 D N -0.665 119.756 120.400 0.036 0.000 2.354 17 D HA 0.138 4.778 4.640 -0.000 0.000 0.209 17 D C 0.389 176.711 176.300 0.036 0.000 1.015 17 D CA -0.036 53.985 54.000 0.034 0.000 0.867 17 D CB -0.113 40.704 40.800 0.029 0.000 0.933 17 D HN 0.370 nan 8.370 nan 0.000 0.520 18 L N 1.256 122.501 121.223 0.036 0.000 2.601 18 L HA 0.095 4.434 4.340 -0.000 0.000 0.277 18 L C 1.186 178.083 176.870 0.045 0.000 1.219 18 L CA 0.140 55.002 54.840 0.037 0.000 0.915 18 L CB 0.368 42.449 42.059 0.036 0.000 1.160 18 L HN -0.077 nan 8.230 nan 0.000 0.494 19 G N 1.352 110.181 108.800 0.048 0.000 2.568 19 G HA2 0.247 4.206 3.960 -0.000 0.000 0.313 19 G HA3 0.247 4.206 3.960 -0.000 0.000 0.313 19 G C -1.050 173.906 174.900 0.093 0.000 1.227 19 G CA -0.605 44.534 45.100 0.065 0.000 0.979 19 G HN 0.733 nan 8.290 nan 0.000 0.486 20 H N -0.340 118.708 119.070 -0.036 0.000 3.107 20 H HA 0.167 4.722 4.556 -0.000 0.000 0.301 20 H C 1.451 176.754 175.328 -0.042 0.000 0.981 20 H CA 1.468 57.480 56.048 -0.060 0.000 1.443 20 H CB 0.375 30.081 29.762 -0.093 0.000 1.479 20 H HN 0.991 nan 8.280 nan 0.000 0.564 21 T N 0.444 115.061 114.554 0.106 0.000 5.688 21 T HA -0.209 4.141 4.350 -0.000 0.000 0.271 21 T C 0.018 174.706 174.700 -0.019 0.000 2.206 21 T CA 0.642 62.719 62.100 -0.039 0.000 3.756 21 T CB -1.562 67.199 68.868 -0.179 0.000 0.647 21 T HN 0.647 nan 8.240 nan 0.000 1.008 22 D N 2.535 122.940 120.400 0.008 0.000 2.400 22 D HA 0.511 5.151 4.640 -0.000 0.000 0.238 22 D C 0.427 176.724 176.300 -0.005 0.000 1.157 22 D CA 0.319 54.318 54.000 -0.002 0.000 0.889 22 D CB 0.808 41.615 40.800 0.011 0.000 1.199 22 D HN 0.657 nan 8.370 nan 0.000 0.436 23 K N 1.107 121.496 120.400 -0.018 0.000 2.316 23 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 23 K C -0.190 176.400 176.600 -0.017 0.000 0.934 23 K CA -0.768 55.505 56.287 -0.025 0.000 0.802 23 K CB 2.115 34.584 32.500 -0.051 0.000 1.171 23 K HN 0.413 nan 8.250 nan 0.000 0.426 24 I N -1.945 118.622 120.570 -0.005 0.000 2.957 24 I HA 0.702 4.871 4.170 -0.000 0.000 0.310 24 I C -0.835 175.295 176.117 0.023 0.000 1.063 24 I CA -1.297 60.010 61.300 0.012 0.000 1.033 24 I CB 1.939 39.957 38.000 0.031 0.000 1.230 24 I HN 0.183 nan 8.210 nan 0.000 0.447 25 V N 3.694 123.636 119.914 0.046 0.000 2.735 25 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 25 V C -0.287 175.890 176.094 0.139 0.000 1.061 25 V CA -0.491 61.867 62.300 0.098 0.000 0.913 25 V CB 2.110 33.978 31.823 0.075 0.000 1.005 25 V HN 0.543 nan 8.190 nan 0.000 0.428 26 I N 3.166 123.866 120.570 0.216 0.000 2.389 26 I HA 0.785 4.954 4.170 -0.000 0.000 0.288 26 I C 0.091 176.419 176.117 0.352 0.000 0.999 26 I CA -0.414 61.028 61.300 0.237 0.000 1.129 26 I CB 1.799 39.909 38.000 0.184 0.000 1.288 26 I HN 0.747 nan 8.210 nan 0.000 0.444 27 A N 4.435 127.419 122.820 0.273 0.000 2.423 27 A HA 0.703 5.023 4.320 -0.000 0.000 0.304 27 A C -0.954 176.734 177.584 0.173 0.000 1.104 27 A CA -0.734 51.438 52.037 0.225 0.000 0.757 27 A CB 1.290 20.390 19.000 0.167 0.000 1.313 27 A HN 0.763 nan 8.150 nan 0.000 0.423 28 D N 0.392 120.828 120.400 0.060 0.000 2.414 28 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 28 D C 1.010 177.314 176.300 0.005 0.000 1.252 28 D CA 0.141 54.149 54.000 0.013 0.000 0.999 28 D CB 0.620 41.348 40.800 -0.120 0.000 1.093 28 D HN 0.529 nan 8.370 nan 0.000 0.515 29 A N -0.661 122.149 122.820 -0.017 0.000 2.248 29 A HA 0.207 4.527 4.320 -0.000 0.000 0.210 29 A C 1.700 179.198 177.584 -0.143 0.000 1.174 29 A CA 1.090 53.103 52.037 -0.040 0.000 0.750 29 A CB -1.001 18.018 19.000 0.032 0.000 0.780 29 A HN 0.669 nan 8.150 nan 0.000 0.478 30 G N -1.517 107.178 108.800 -0.175 0.000 3.079 30 G HA2 0.379 4.339 3.960 -0.000 0.000 0.233 30 G HA3 0.379 4.339 3.960 -0.000 0.000 0.233 30 G C 0.194 175.043 174.900 -0.085 0.000 1.062 30 G CA -0.198 44.801 45.100 -0.169 0.000 0.809 30 G HN 0.342 nan 8.290 nan 0.000 0.535 31 L N 3.325 124.528 121.223 -0.034 0.000 2.455 31 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 31 L C -1.683 175.209 176.870 0.037 0.000 1.174 31 L CA -1.750 53.117 54.840 0.045 0.000 0.869 31 L CB 0.282 42.410 42.059 0.115 0.000 1.130 31 L HN -0.068 nan 8.230 nan 0.000 0.474 32 P HA 0.118 nan 4.420 nan 0.000 0.275 32 P C -1.171 176.141 177.300 0.019 0.000 1.227 32 P CA -0.289 62.822 63.100 0.018 0.000 0.781 32 P CB 1.228 32.936 31.700 0.012 0.000 0.906 33 V N 5.549 125.468 119.914 0.008 0.000 2.370 33 V HA 0.240 4.360 4.120 -0.000 0.000 0.279 33 V C -1.825 174.263 176.094 -0.010 0.000 1.029 33 V CA -1.577 60.725 62.300 0.002 0.000 0.870 33 V CB 0.712 32.537 31.823 0.004 0.000 0.984 33 V HN 0.582 nan 8.190 nan 0.000 0.451 34 P HA 0.118 nan 4.420 nan 0.000 0.268 34 P C -0.504 176.783 177.300 -0.021 0.000 1.208 34 P CA -0.317 62.768 63.100 -0.026 0.000 0.777 34 P CB 0.366 32.042 31.700 -0.039 0.000 0.875 35 D N 0.870 121.258 120.400 -0.019 0.000 2.455 35 D HA 0.256 4.895 4.640 -0.000 0.000 0.241 35 D C 1.560 177.850 176.300 -0.018 0.000 1.138 35 D CA 1.557 55.547 54.000 -0.017 0.000 0.877 35 D CB 0.418 41.209 40.800 -0.015 0.000 1.187 35 D HN 0.670 nan 8.370 nan 0.000 0.451 36 G N 1.167 109.957 108.800 -0.016 0.000 2.217 36 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 36 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 36 G C 0.287 175.177 174.900 -0.017 0.000 0.990 36 G CA 0.072 45.162 45.100 -0.016 0.000 0.627 36 G HN 0.509 nan 8.290 nan 0.000 0.522 37 V N 2.312 122.215 119.914 -0.019 0.000 2.383 37 V HA 0.586 4.706 4.120 -0.000 0.000 0.275 37 V C 0.838 176.923 176.094 -0.015 0.000 1.036 37 V CA -0.567 61.722 62.300 -0.019 0.000 0.889 37 V CB 1.418 33.226 31.823 -0.024 0.000 0.985 37 V HN 0.545 nan 8.190 nan 0.000 0.459 38 L N 5.881 127.096 121.223 -0.014 0.000 2.525 38 L HA 0.192 4.532 4.340 -0.000 0.000 0.278 38 L C 0.250 177.111 176.870 -0.015 0.000 1.218 38 L CA 0.798 55.628 54.840 -0.018 0.000 0.878 38 L CB 0.105 42.155 42.059 -0.015 0.000 1.127 38 L HN 0.684 nan 8.230 nan 0.000 0.492 39 K N 6.479 126.865 120.400 -0.024 0.000 2.339 39 K HA 0.437 4.757 4.320 -0.000 0.000 0.264 39 K C -1.252 175.325 176.600 -0.038 0.000 0.986 39 K CA -0.509 55.768 56.287 -0.016 0.000 0.866 39 K CB 0.653 33.147 32.500 -0.011 0.000 1.103 39 K HN 0.716 nan 8.250 nan 0.000 0.441 40 I N 3.909 124.468 120.570 -0.018 0.000 2.388 40 I HA 0.082 4.252 4.170 -0.000 0.000 0.281 40 I C -0.439 175.690 176.117 0.020 0.000 1.046 40 I CA -0.680 60.604 61.300 -0.028 0.000 1.187 40 I CB 1.137 39.150 38.000 0.021 0.000 1.351 40 I HN 0.516 nan 8.210 nan 0.000 0.472 41 D N 6.756 127.163 120.400 0.011 0.000 2.339 41 D HA 0.230 4.870 4.640 -0.000 0.000 0.241 41 D C 0.655 176.992 176.300 0.061 0.000 1.183 41 D CA -0.012 54.011 54.000 0.040 0.000 0.859 41 D CB 1.253 42.071 40.800 0.029 0.000 1.067 41 D HN 0.436 nan 8.370 nan 0.000 0.484 42 L N 2.282 123.549 121.223 0.073 0.000 2.477 42 L HA 0.048 4.387 4.340 -0.000 0.000 0.220 42 L C 1.239 178.149 176.870 0.066 0.000 1.106 42 L CA -0.141 54.744 54.840 0.075 0.000 0.851 42 L CB -0.361 41.743 42.059 0.075 0.000 0.994 42 L HN 0.336 nan 8.230 nan 0.000 0.462 43 S N 0.479 116.222 115.700 0.071 0.000 2.571 43 S HA -0.056 4.414 4.470 -0.000 0.000 0.298 43 S C 0.522 175.153 174.600 0.051 0.000 1.280 43 S CA -0.033 58.210 58.200 0.071 0.000 1.052 43 S CB 1.086 64.341 63.200 0.093 0.000 0.799 43 S HN 0.225 nan 8.310 nan 0.000 0.501 44 L N 1.558 122.802 121.223 0.036 0.000 2.694 44 L HA 0.512 4.852 4.340 -0.000 0.000 0.228 44 L C 0.233 177.103 176.870 0.001 0.000 1.048 44 L CA 0.937 55.788 54.840 0.018 0.000 0.887 44 L CB -0.162 41.904 42.059 0.011 0.000 1.265 44 L HN 1.058 nan 8.230 nan 0.000 0.492 45 K N -1.589 118.799 120.400 -0.019 0.000 2.658 45 K HA 0.425 4.745 4.320 -0.000 0.000 0.293 45 K C -2.968 173.543 176.600 -0.148 0.000 1.026 45 K CA -1.617 54.629 56.287 -0.070 0.000 0.871 45 K CB 0.501 32.956 32.500 -0.075 0.000 1.524 45 K HN -0.355 nan 8.250 nan 0.000 0.400 46 P HA 0.007 nan 4.420 nan 0.000 0.262 46 P C 0.610 177.679 177.300 -0.384 0.000 1.182 46 P CA 2.073 64.728 63.100 -0.741 0.000 0.761 46 P CB 0.403 31.415 31.700 -1.146 0.000 0.795 47 G N 2.378 111.046 108.800 -0.220 0.000 2.268 47 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.240 47 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.240 47 G C -0.218 174.673 174.900 -0.014 0.000 1.010 47 G CA -0.260 44.799 45.100 -0.067 0.000 0.618 47 G HN 0.484 nan 8.290 nan 0.000 0.516 48 L N 2.335 123.544 121.223 -0.024 0.000 2.356 48 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 48 L C -2.204 174.682 176.870 0.027 0.000 0.996 48 L CA -2.299 52.542 54.840 0.002 0.000 0.822 48 L CB 2.495 44.545 42.059 -0.015 0.000 1.256 48 L HN -0.032 nan 8.230 nan 0.000 0.413 49 P HA 0.238 nan 4.420 nan 0.000 0.279 49 P C -0.768 176.565 177.300 0.055 0.000 1.252 49 P CA -0.429 62.693 63.100 0.036 0.000 0.811 49 P CB 1.557 33.279 31.700 0.037 0.000 1.035 50 A N 1.901 124.743 122.820 0.036 0.000 2.351 50 A HA 0.145 4.465 4.320 -0.000 0.000 0.257 50 A C 0.995 178.624 177.584 0.076 0.000 1.087 50 A CA -0.420 51.650 52.037 0.054 0.000 0.798 50 A CB -0.615 18.388 19.000 0.004 0.000 1.033 50 A HN 0.624 nan 8.150 nan 0.000 0.488 51 F N 0.832 120.763 119.950 -0.032 0.000 2.095 51 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 51 F C 2.256 178.010 175.800 -0.076 0.000 1.104 51 F CA 2.630 60.617 58.000 -0.021 0.000 1.232 51 F CB -0.280 38.711 39.000 -0.016 0.000 0.987 51 F HN 0.775 nan 8.300 nan 0.000 0.475 52 Q N -0.021 119.625 119.800 -0.257 0.000 2.050 52 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 52 Q C 1.990 177.769 176.000 -0.369 0.000 0.980 52 Q CA 1.754 57.120 55.803 -0.729 0.000 0.840 52 Q CB -0.361 27.777 28.738 -1.000 0.000 0.898 52 Q HN 0.431 nan 8.270 nan 0.000 0.424 53 D N -0.132 120.156 120.400 -0.187 0.000 2.104 53 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 53 D C 1.918 178.196 176.300 -0.036 0.000 0.994 53 D CA 1.676 55.635 54.000 -0.067 0.000 0.830 53 D CB -0.376 40.403 40.800 -0.036 0.000 0.959 53 D HN 0.218 nan 8.370 nan 0.000 0.452 54 T N 0.908 115.429 114.554 -0.055 0.000 2.746 54 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 54 T C 2.047 176.726 174.700 -0.035 0.000 1.039 54 T CA 1.517 63.600 62.100 -0.028 0.000 1.142 54 T CB -0.303 68.558 68.868 -0.011 0.000 0.866 54 T HN 0.211 nan 8.240 nan 0.000 0.444 55 A N 1.322 124.070 122.820 -0.120 0.000 1.972 55 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 55 A C 2.596 180.256 177.584 0.127 0.000 1.169 55 A CA 1.782 53.807 52.037 -0.021 0.000 0.635 55 A CB -0.963 17.973 19.000 -0.107 0.000 0.810 55 A HN 0.514 nan 8.150 nan 0.000 0.446 56 A N -0.567 122.336 122.820 0.138 0.000 1.873 56 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 56 A C 2.218 179.823 177.584 0.035 0.000 1.186 56 A CA 1.612 53.710 52.037 0.102 0.000 0.616 56 A CB -0.958 18.130 19.000 0.147 0.000 0.823 56 A HN 0.357 nan 8.150 nan 0.000 0.442 57 V N 0.422 120.359 119.914 0.037 0.000 2.255 57 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 57 V C 2.540 178.655 176.094 0.036 0.000 1.051 57 V CA 1.799 64.116 62.300 0.028 0.000 1.018 57 V CB -0.721 31.118 31.823 0.027 0.000 0.641 57 V HN 0.503 nan 8.190 nan 0.000 0.445 58 L N -0.036 121.220 121.223 0.054 0.000 2.127 58 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 58 L C 2.663 179.586 176.870 0.089 0.000 1.089 58 L CA 2.391 57.276 54.840 0.074 0.000 0.757 58 L CB -1.672 40.441 42.059 0.091 0.000 0.899 58 L HN 0.432 nan 8.230 nan 0.000 0.434 59 A N -0.487 122.383 122.820 0.083 0.000 1.969 59 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 59 A C 2.205 179.779 177.584 -0.018 0.000 1.169 59 A CA 1.508 53.564 52.037 0.031 0.000 0.635 59 A CB -0.317 18.550 19.000 -0.221 0.000 0.810 59 A HN 0.365 nan 8.150 nan 0.000 0.445 60 E N 0.135 120.325 120.200 -0.017 0.000 2.358 60 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 60 E C 1.327 177.929 176.600 0.003 0.000 1.010 60 E CA 1.069 57.458 56.400 -0.018 0.000 0.856 60 E CB 0.010 29.701 29.700 -0.015 0.000 0.795 60 E HN 0.568 nan 8.360 nan 0.000 0.504 61 E N -0.704 119.509 120.200 0.021 0.000 2.511 61 E HA 0.167 4.516 4.350 -0.000 0.000 0.209 61 E C 0.154 176.775 176.600 0.035 0.000 0.986 61 E CA -0.046 56.372 56.400 0.028 0.000 0.974 61 E CB 0.654 30.375 29.700 0.034 0.000 1.030 61 E HN 0.251 nan 8.360 nan 0.000 0.490 62 M N 0.695 120.322 119.600 0.045 0.000 2.395 62 M HA 0.527 5.007 4.480 -0.000 0.000 0.307 62 M C -1.443 174.890 176.300 0.056 0.000 1.091 62 M CA -0.672 54.660 55.300 0.052 0.000 0.919 62 M CB 2.072 34.713 32.600 0.067 0.000 1.662 62 M HN -0.108 nan 8.290 nan 0.000 0.440 63 A N 5.032 127.873 122.820 0.034 0.000 2.437 63 A HA 0.520 4.840 4.320 -0.000 0.000 0.303 63 A C -0.690 176.918 177.584 0.040 0.000 1.324 63 A CA -0.416 51.634 52.037 0.022 0.000 0.983 63 A CB -0.523 18.465 19.000 -0.019 0.000 1.142 63 A HN 0.621 nan 8.150 nan 0.000 0.541 64 V N 3.482 123.450 119.914 0.091 0.000 2.439 64 V HA 0.217 4.337 4.120 -0.000 0.000 0.282 64 V C 1.104 177.244 176.094 0.076 0.000 1.039 64 V CA 0.270 62.630 62.300 0.100 0.000 0.913 64 V CB 1.180 33.125 31.823 0.204 0.000 0.983 64 V HN 1.075 nan 8.190 nan 0.000 0.460 65 E N 3.426 123.650 120.200 0.040 0.000 2.473 65 E HA 0.266 4.616 4.350 -0.000 0.000 0.204 65 E C 0.412 177.022 176.600 0.018 0.000 0.994 65 E CA -0.268 56.154 56.400 0.037 0.000 0.945 65 E CB 0.936 30.671 29.700 0.059 0.000 0.990 65 E HN 0.569 nan 8.360 nan 0.000 0.493 66 K N 0.471 120.857 120.400 -0.023 0.000 2.578 66 K HA 0.400 4.720 4.320 -0.000 0.000 0.269 66 K C -2.052 174.453 176.600 -0.159 0.000 0.941 66 K CA -0.755 55.491 56.287 -0.067 0.000 0.847 66 K CB 2.545 35.019 32.500 -0.044 0.000 1.397 66 K HN -0.012 nan 8.250 nan 0.000 0.422 67 V N 4.316 124.103 119.914 -0.212 0.000 2.656 67 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 67 V C -0.566 175.407 176.094 -0.202 0.000 1.051 67 V CA -0.757 61.364 62.300 -0.298 0.000 0.893 67 V CB 1.667 33.173 31.823 -0.527 0.000 0.999 67 V HN 0.641 nan 8.190 nan 0.000 0.426 68 I N 3.308 123.813 120.570 -0.109 0.000 2.509 68 I HA 0.896 5.066 4.170 -0.000 0.000 0.293 68 I C 0.072 176.245 176.117 0.093 0.000 1.020 68 I CA -0.502 60.778 61.300 -0.034 0.000 1.088 68 I CB 2.064 40.093 38.000 0.049 0.000 1.267 68 I HN 0.767 nan 8.210 nan 0.000 0.430 69 A N 3.884 126.668 122.820 -0.059 0.000 2.569 69 A HA 0.919 5.239 4.320 -0.000 0.000 0.290 69 A C -1.093 176.448 177.584 -0.073 0.000 1.136 69 A CA -0.714 51.248 52.037 -0.126 0.000 0.710 69 A CB 1.536 20.438 19.000 -0.163 0.000 1.303 69 A HN 0.761 nan 8.150 nan 0.000 0.413 70 A N 0.088 122.769 122.820 -0.232 0.000 2.328 70 A HA 0.589 4.909 4.320 -0.000 0.000 0.284 70 A C 1.296 178.923 177.584 0.071 0.000 1.160 70 A CA 0.286 52.298 52.037 -0.042 0.000 0.818 70 A CB 0.158 19.116 19.000 -0.069 0.000 1.087 70 A HN 2.232 nan 8.150 nan 0.000 0.504 71 A N 2.144 125.029 122.820 0.107 0.000 1.986 71 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 71 A C 1.570 179.066 177.584 -0.147 0.000 1.171 71 A CA 2.197 54.243 52.037 0.015 0.000 0.640 71 A CB -0.519 18.465 19.000 -0.026 0.000 0.811 71 A HN 0.865 nan 8.150 nan 0.000 0.451 72 E N -0.523 119.504 120.200 -0.288 0.000 2.396 72 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 72 E C 1.556 177.890 176.600 -0.444 0.000 1.023 72 E CA 0.629 56.678 56.400 -0.585 0.000 0.857 72 E CB -0.428 28.426 29.700 -1.411 0.000 0.775 72 E HN 0.767 nan 8.360 nan 0.000 0.525 73 I N 0.344 120.792 120.570 -0.205 0.000 2.546 73 I HA -0.279 3.891 4.170 -0.000 0.000 0.255 73 I C 1.461 177.547 176.117 -0.051 0.000 1.163 73 I CA 1.118 62.378 61.300 -0.067 0.000 1.457 73 I CB 0.142 38.149 38.000 0.012 0.000 1.092 73 I HN 0.051 nan 8.210 nan 0.000 0.434 74 K N 0.640 120.985 120.400 -0.091 0.000 2.062 74 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 74 K C 2.125 178.673 176.600 -0.088 0.000 1.051 74 K CA 1.329 57.558 56.287 -0.096 0.000 0.941 74 K CB -0.195 32.198 32.500 -0.179 0.000 0.719 74 K HN 0.327 nan 8.250 nan 0.000 0.440 75 A N 0.883 123.631 122.820 -0.119 0.000 1.898 75 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 75 A C 1.889 179.432 177.584 -0.069 0.000 1.183 75 A CA 1.382 53.360 52.037 -0.099 0.000 0.622 75 A CB -0.125 18.799 19.000 -0.126 0.000 0.824 75 A HN 0.142 nan 8.150 nan 0.000 0.444 76 S N -0.877 114.778 115.700 -0.075 0.000 2.577 76 S HA 0.182 4.652 4.470 -0.000 0.000 0.219 76 S C 0.390 174.997 174.600 0.012 0.000 0.962 76 S CA -0.124 58.074 58.200 -0.004 0.000 0.921 76 S CB -0.310 62.943 63.200 0.087 0.000 0.789 76 S HN 0.680 nan 8.310 nan 0.000 0.497 77 N N 0.888 119.583 118.700 -0.007 0.000 2.926 77 N HA 0.058 4.798 4.740 -0.000 0.000 0.201 77 N C 0.443 175.963 175.510 0.017 0.000 1.419 77 N CA 0.131 53.183 53.050 0.003 0.000 0.838 77 N CB 0.198 38.678 38.487 -0.012 0.000 1.534 77 N HN -0.113 nan 8.380 nan 0.000 0.569 78 Q N 0.946 120.755 119.800 0.014 0.000 2.135 78 Q HA -0.185 4.154 4.340 -0.000 0.000 0.204 78 Q C 1.636 177.672 176.000 0.060 0.000 0.981 78 Q CA 1.904 57.721 55.803 0.024 0.000 0.856 78 Q CB 0.103 28.848 28.738 0.011 0.000 0.902 78 Q HN 0.708 nan 8.270 nan 0.000 0.425 79 E N -0.328 119.911 120.200 0.064 0.000 2.007 79 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 79 E C 1.517 178.211 176.600 0.157 0.000 0.999 79 E CA 1.442 57.898 56.400 0.094 0.000 0.811 79 E CB -0.336 29.405 29.700 0.070 0.000 0.762 79 E HN 0.563 nan 8.360 nan 0.000 0.450 80 N N 0.027 118.816 118.700 0.150 0.000 2.334 80 N HA -0.176 4.564 4.740 -0.000 0.000 0.187 80 N C 1.615 177.327 175.510 0.337 0.000 1.016 80 N CA 0.734 53.934 53.050 0.251 0.000 0.879 80 N CB -0.105 38.475 38.487 0.155 0.000 0.965 80 N HN 0.266 nan 8.380 nan 0.000 0.438 81 A N 1.169 124.127 122.820 0.231 0.000 1.970 81 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 81 A C 1.970 179.703 177.584 0.249 0.000 1.170 81 A CA 0.984 53.169 52.037 0.247 0.000 0.645 81 A CB -0.036 19.057 19.000 0.155 0.000 0.816 81 A HN 0.170 nan 8.150 nan 0.000 0.447 82 K N -1.301 119.225 120.400 0.210 0.000 2.062 82 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 82 K C 1.752 178.474 176.600 0.203 0.000 1.051 82 K CA 1.305 57.696 56.287 0.173 0.000 0.941 82 K CB -0.358 32.223 32.500 0.135 0.000 0.719 82 K HN 0.452 nan 8.250 nan 0.000 0.440 83 F N 2.407 122.434 119.950 0.129 0.000 2.091 83 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 83 F C 1.765 177.660 175.800 0.158 0.000 1.103 83 F CA 1.486 59.561 58.000 0.125 0.000 1.228 83 F CB -0.271 38.816 39.000 0.145 0.000 0.984 83 F HN -0.115 nan 8.300 nan 0.000 0.477 84 L N -0.018 121.366 121.223 0.268 0.000 2.046 84 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 84 L C 2.598 179.579 176.870 0.185 0.000 1.077 84 L CA 1.357 56.351 54.840 0.256 0.000 0.747 84 L CB -0.855 41.420 42.059 0.360 0.000 0.896 84 L HN 0.138 nan 8.230 nan 0.000 0.432 85 E N 0.380 120.674 120.200 0.156 0.000 2.085 85 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 85 E C 1.842 178.466 176.600 0.040 0.000 0.994 85 E CA 1.431 57.904 56.400 0.122 0.000 0.801 85 E CB -0.466 29.308 29.700 0.123 0.000 0.743 85 E HN 0.637 nan 8.360 nan 0.000 0.453 86 N N 0.368 119.047 118.700 -0.035 0.000 2.106 86 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 86 N C 1.944 177.320 175.510 -0.224 0.000 1.029 86 N CA 0.523 53.507 53.050 -0.109 0.000 0.848 86 N CB -0.118 38.300 38.487 -0.115 0.000 1.007 86 N HN -0.021 nan 8.380 nan 0.000 0.423 87 L N 0.441 121.409 121.223 -0.424 0.000 2.046 87 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 87 L C 0.041 176.508 176.870 -0.672 0.000 1.077 87 L CA 1.690 56.129 54.840 -0.668 0.000 0.747 87 L CB -0.336 41.087 42.059 -1.060 0.000 0.896 87 L HN 0.058 nan 8.230 nan 0.000 0.432 88 F N -0.525 119.333 119.950 -0.153 0.000 2.578 88 F HA 0.291 4.818 4.527 -0.000 0.000 0.314 88 F C 1.761 177.526 175.800 -0.057 0.000 1.225 88 F CA -0.254 57.695 58.000 -0.086 0.000 1.215 88 F CB -0.513 38.449 39.000 -0.063 0.000 1.448 88 F HN -0.107 nan 8.300 nan 0.000 0.548 89 S N 0.127 115.835 115.700 0.013 0.000 2.359 89 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 89 S C 1.656 176.278 174.600 0.037 0.000 1.038 89 S CA 1.655 59.863 58.200 0.014 0.000 1.051 89 S CB -0.207 62.977 63.200 -0.026 0.000 0.944 89 S HN 0.598 nan 8.310 nan 0.000 0.433 90 E N 0.820 121.039 120.200 0.031 0.000 2.494 90 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 90 E C -0.108 176.524 176.600 0.053 0.000 1.074 90 E CA 0.165 56.584 56.400 0.033 0.000 0.867 90 E CB 0.042 29.751 29.700 0.015 0.000 0.924 90 E HN 0.420 nan 8.360 nan 0.000 0.502 91 Q N 0.915 120.769 119.800 0.090 0.000 2.226 91 Q HA 0.188 4.528 4.340 -0.000 0.000 0.256 91 Q C -0.550 175.480 176.000 0.051 0.000 0.962 91 Q CA -0.412 55.441 55.803 0.084 0.000 0.887 91 Q CB 1.432 30.256 28.738 0.143 0.000 1.282 91 Q HN 0.058 nan 8.270 nan 0.000 0.449 92 E N 1.944 122.157 120.200 0.020 0.000 2.316 92 E HA 0.210 4.560 4.350 -0.000 0.000 0.275 92 E C -0.932 175.650 176.600 -0.029 0.000 1.029 92 E CA -0.072 56.332 56.400 0.006 0.000 0.871 92 E CB 0.479 30.179 29.700 0.001 0.000 1.022 92 E HN 0.507 nan 8.360 nan 0.000 0.418 93 I N 4.714 125.270 120.570 -0.023 0.000 2.382 93 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 93 I C -0.132 175.909 176.117 -0.127 0.000 1.007 93 I CA -0.515 60.721 61.300 -0.106 0.000 1.142 93 I CB 1.454 39.420 38.000 -0.058 0.000 1.289 93 I HN 0.580 nan 8.210 nan 0.000 0.453 94 E N 6.268 126.351 120.200 -0.195 0.000 2.179 94 E HA 0.427 4.777 4.350 -0.000 0.000 0.275 94 E C -1.744 174.704 176.600 -0.253 0.000 0.945 94 E CA -0.554 55.779 56.400 -0.112 0.000 0.792 94 E CB 1.450 31.127 29.700 -0.039 0.000 1.125 94 E HN 0.392 nan 8.360 nan 0.000 0.397 95 Y N 3.201 123.524 120.300 0.038 0.000 2.377 95 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 95 Y C -0.066 175.862 175.900 0.047 0.000 1.011 95 Y CA -0.587 57.536 58.100 0.039 0.000 1.093 95 Y CB 1.421 39.888 38.460 0.012 0.000 1.201 95 Y HN 0.384 nan 8.280 nan 0.000 0.455 96 L N 1.320 122.666 121.223 0.206 0.000 2.303 96 L HA 0.578 4.918 4.340 -0.000 0.000 0.256 96 L C -0.229 176.732 176.870 0.151 0.000 1.034 96 L CA -1.330 53.605 54.840 0.159 0.000 0.832 96 L CB 2.291 44.447 42.059 0.161 0.000 1.403 96 L HN 0.661 nan 8.230 nan 0.000 0.419 97 S N -1.931 113.840 115.700 0.118 0.000 2.579 97 S HA 0.003 4.473 4.470 -0.000 0.000 0.275 97 S C 0.903 175.615 174.600 0.186 0.000 1.345 97 S CA -0.036 58.228 58.200 0.108 0.000 1.031 97 S CB 0.752 63.999 63.200 0.078 0.000 0.892 97 S HN 0.750 nan 8.310 nan 0.000 0.529 98 H N 1.504 120.623 119.070 0.081 0.000 2.390 98 H HA -0.099 4.456 4.556 -0.000 0.000 0.298 98 H C 1.741 177.203 175.328 0.223 0.000 1.106 98 H CA 2.511 58.662 56.048 0.172 0.000 1.297 98 H CB -0.110 29.795 29.762 0.238 0.000 1.375 98 H HN 0.732 nan 8.280 nan 0.000 0.509 99 E N 0.805 121.055 120.200 0.082 0.000 2.038 99 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 99 E C 2.228 178.831 176.600 0.005 0.000 1.000 99 E CA 1.491 57.888 56.400 -0.006 0.000 0.803 99 E CB -0.299 29.421 29.700 0.033 0.000 0.750 99 E HN 0.733 nan 8.360 nan 0.000 0.448 100 E N 0.154 120.387 120.200 0.055 0.000 2.085 100 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 100 E C 1.983 178.611 176.600 0.047 0.000 0.994 100 E CA 0.911 57.337 56.400 0.044 0.000 0.801 100 E CB -0.369 29.369 29.700 0.064 0.000 0.743 100 E HN 0.160 nan 8.360 nan 0.000 0.453 101 F N 2.307 122.237 119.950 -0.034 0.000 2.065 101 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 101 F C 2.029 177.785 175.800 -0.073 0.000 1.112 101 F CA 1.747 59.730 58.000 -0.028 0.000 1.212 101 F CB -0.001 39.022 39.000 0.038 0.000 0.975 101 F HN -0.206 nan 8.300 nan 0.000 0.476 102 K N 0.228 120.603 120.400 -0.042 0.000 2.103 102 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 102 K C 2.126 178.627 176.600 -0.166 0.000 1.048 102 K CA 1.780 57.980 56.287 -0.145 0.000 0.930 102 K CB -0.533 31.870 32.500 -0.161 0.000 0.716 102 K HN 0.383 nan 8.250 nan 0.000 0.444 103 L N 0.823 121.973 121.223 -0.122 0.000 2.131 103 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 103 L C 2.349 179.139 176.870 -0.133 0.000 1.092 103 L CA 0.794 55.574 54.840 -0.100 0.000 0.759 103 L CB -0.275 41.746 42.059 -0.064 0.000 0.903 103 L HN 0.210 nan 8.230 nan 0.000 0.435 104 L N -0.348 120.758 121.223 -0.195 0.000 2.156 104 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 104 L C 2.706 179.422 176.870 -0.257 0.000 1.095 104 L CA 1.527 56.234 54.840 -0.222 0.000 0.770 104 L CB -0.358 41.539 42.059 -0.270 0.000 0.914 104 L HN 0.432 nan 8.230 nan 0.000 0.439 105 T N -3.604 110.747 114.554 -0.338 0.000 3.025 105 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 105 T C 1.625 176.236 174.700 -0.149 0.000 1.126 105 T CA 0.870 62.809 62.100 -0.269 0.000 1.105 105 T CB -0.279 68.433 68.868 -0.260 0.000 0.884 105 T HN 0.291 nan 8.240 nan 0.000 0.522 106 K N 1.015 121.339 120.400 -0.126 0.000 2.211 106 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 106 K C 1.500 178.057 176.600 -0.072 0.000 1.050 106 K CA 1.324 57.561 56.287 -0.083 0.000 0.945 106 K CB 0.004 32.461 32.500 -0.071 0.000 0.732 106 K HN 0.412 nan 8.250 nan 0.000 0.451 107 D N 0.539 120.889 120.400 -0.084 0.000 2.350 107 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 107 D C 0.335 176.598 176.300 -0.062 0.000 1.031 107 D CA 0.166 54.126 54.000 -0.067 0.000 0.861 107 D CB 0.159 40.917 40.800 -0.070 0.000 0.926 107 D HN 0.124 nan 8.370 nan 0.000 0.520 108 A N 1.232 124.008 122.820 -0.073 0.000 2.483 108 A HA 0.027 4.346 4.320 -0.000 0.000 0.238 108 A C 1.382 178.947 177.584 -0.033 0.000 1.070 108 A CA -0.041 51.962 52.037 -0.056 0.000 0.770 108 A CB 0.655 19.616 19.000 -0.064 0.000 1.008 108 A HN -0.176 nan 8.150 nan 0.000 0.497 109 K N 0.202 120.591 120.400 -0.019 0.000 2.366 109 K HA 0.272 4.591 4.320 -0.000 0.000 0.198 109 K C 0.504 177.103 176.600 -0.002 0.000 1.044 109 K CA 1.271 57.554 56.287 -0.007 0.000 0.973 109 K CB -0.462 32.040 32.500 0.003 0.000 0.767 109 K HN 1.026 nan 8.250 nan 0.000 0.475 110 A N -0.473 122.346 122.820 -0.001 0.000 2.549 110 A HA 0.457 4.777 4.320 -0.000 0.000 0.291 110 A C -1.604 175.989 177.584 0.014 0.000 1.034 110 A CA -0.736 51.305 52.037 0.006 0.000 0.655 110 A CB 1.055 20.065 19.000 0.017 0.000 1.299 110 A HN -0.156 nan 8.150 nan 0.000 0.427 111 V N 1.693 121.619 119.914 0.021 0.000 2.444 111 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 111 V C -0.460 175.665 176.094 0.053 0.000 1.022 111 V CA -0.192 62.133 62.300 0.041 0.000 0.850 111 V CB 1.392 33.237 31.823 0.037 0.000 0.992 111 V HN 0.637 nan 8.190 nan 0.000 0.426 112 I N 5.151 125.766 120.570 0.076 0.000 2.297 112 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 112 I C 0.536 176.713 176.117 0.100 0.000 1.033 112 I CA -0.245 61.103 61.300 0.081 0.000 1.253 112 I CB 0.665 38.717 38.000 0.086 0.000 1.396 112 I HN 0.520 nan 8.210 nan 0.000 0.476 113 R N 5.497 126.048 120.500 0.085 0.000 2.234 113 R HA 0.319 4.658 4.340 -0.000 0.000 0.324 113 R C 0.200 176.563 176.300 0.106 0.000 1.054 113 R CA -0.241 55.915 56.100 0.094 0.000 0.912 113 R CB 0.874 31.215 30.300 0.069 0.000 1.030 113 R HN 0.793 nan 8.270 nan 0.000 0.455 114 T N 0.294 114.928 114.554 0.134 0.000 2.880 114 T HA 0.377 4.727 4.350 -0.000 0.000 0.279 114 T C 1.045 175.832 174.700 0.146 0.000 0.990 114 T CA -0.496 61.687 62.100 0.138 0.000 0.938 114 T CB 1.615 70.592 68.868 0.182 0.000 1.206 114 T HN 0.550 nan 8.240 nan 0.000 0.573 115 G N -0.691 108.196 108.800 0.144 0.000 3.284 115 G HA2 0.206 4.166 3.960 -0.000 0.000 0.236 115 G HA3 0.206 4.166 3.960 -0.000 0.000 0.236 115 G C 0.255 175.311 174.900 0.260 0.000 1.158 115 G CA -0.319 44.887 45.100 0.177 0.000 0.774 115 G HN 0.753 nan 8.290 nan 0.000 0.545 116 E N 0.442 120.776 120.200 0.224 0.000 2.493 116 E HA 0.092 4.442 4.350 -0.000 0.000 0.255 116 E C -0.576 176.194 176.600 0.285 0.000 0.999 116 E CA -0.288 56.239 56.400 0.212 0.000 0.934 116 E CB -0.011 29.785 29.700 0.159 0.000 0.940 116 E HN 0.087 nan 8.360 nan 0.000 0.473 117 F N 3.336 123.270 119.950 -0.027 0.000 2.975 117 F HA 0.256 4.783 4.527 -0.000 0.000 0.311 117 F C -0.133 175.630 175.800 -0.062 0.000 1.239 117 F CA -0.190 57.784 58.000 -0.044 0.000 1.282 117 F CB 0.583 39.565 39.000 -0.030 0.000 1.071 117 F HN 0.181 nan 8.300 nan 0.000 0.516 118 T N 1.181 115.744 114.554 0.015 0.000 2.848 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 118 T C -2.623 171.990 174.700 -0.145 0.000 0.995 118 T CA -1.713 60.359 62.100 -0.046 0.000 0.970 118 T CB 1.973 70.819 68.868 -0.037 0.000 0.976 118 T HN -0.191 nan 8.240 nan 0.000 0.441 119 P HA 0.032 nan 4.420 nan 0.000 0.260 119 P C -0.364 176.850 177.300 -0.143 0.000 1.172 119 P CA 0.465 63.436 63.100 -0.215 0.000 0.760 119 P CB -0.219 31.463 31.700 -0.029 0.000 0.773 120 Y N 0.282 120.399 120.300 -0.305 0.000 4.324 120 Y HA -0.277 4.273 4.550 -0.000 0.000 0.224 120 Y C 1.091 176.751 175.900 -0.401 0.000 1.113 120 Y CA 0.518 58.393 58.100 -0.375 0.000 1.887 120 Y CB -2.487 35.761 38.460 -0.354 0.000 1.602 120 Y HN 0.442 nan 8.280 nan 0.000 0.654 121 A N 1.082 123.678 122.820 -0.373 0.000 3.048 121 A HA 0.472 4.792 4.320 -0.000 0.000 0.264 121 A C 0.172 177.237 177.584 -0.865 0.000 1.796 121 A CA 0.223 51.806 52.037 -0.758 0.000 1.445 121 A CB -0.729 17.855 19.000 -0.693 0.000 1.074 121 A HN 0.532 nan 8.150 nan 0.000 0.621 122 N N -0.513 117.872 118.700 -0.525 0.000 2.284 122 N HA 0.727 5.467 4.740 -0.000 0.000 0.289 122 N C -0.904 174.641 175.510 0.058 0.000 1.179 122 N CA -0.376 52.616 53.050 -0.095 0.000 0.774 122 N CB 2.215 40.689 38.487 -0.021 0.000 1.548 122 N HN 0.645 nan 8.380 nan 0.000 0.473 123 C N -0.890 118.675 119.300 0.441 0.000 3.285 123 C HA 0.673 5.133 4.460 -0.000 0.000 0.325 123 C C -1.431 173.807 174.990 0.414 0.000 1.304 123 C CA -0.972 58.300 59.018 0.423 0.000 1.319 123 C CB 0.007 27.953 27.740 0.343 0.000 1.640 123 C HN 0.754 nan 8.230 nan 0.000 0.477 124 I N 2.173 122.914 120.570 0.285 0.000 2.389 124 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 124 I C -0.582 175.523 176.117 -0.021 0.000 0.999 124 I CA -0.535 60.819 61.300 0.090 0.000 1.129 124 I CB 1.557 39.547 38.000 -0.017 0.000 1.288 124 I HN 0.573 nan 8.210 nan 0.000 0.444 125 L N 6.650 127.852 121.223 -0.035 0.000 2.264 125 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 125 L C -0.086 176.756 176.870 -0.046 0.000 1.044 125 L CA -0.378 54.412 54.840 -0.083 0.000 0.807 125 L CB 1.192 43.228 42.059 -0.038 0.000 1.192 125 L HN 0.581 nan 8.230 nan 0.000 0.425 126 Q N 3.138 122.905 119.800 -0.056 0.000 2.398 126 Q HA 0.485 4.825 4.340 -0.000 0.000 0.251 126 Q C -0.235 175.773 176.000 0.014 0.000 0.999 126 Q CA -0.691 55.098 55.803 -0.023 0.000 0.874 126 Q CB 1.595 30.313 28.738 -0.033 0.000 1.215 126 Q HN 0.766 nan 8.270 nan 0.000 0.470 127 A N 3.303 126.143 122.820 0.033 0.000 2.565 127 A HA 0.361 4.681 4.320 -0.000 0.000 0.237 127 A C 0.560 178.203 177.584 0.098 0.000 1.053 127 A CA 0.795 52.864 52.037 0.053 0.000 0.755 127 A CB 0.155 19.185 19.000 0.050 0.000 0.980 127 A HN 0.905 nan 8.150 nan 0.000 0.506 128 G N 0.096 108.904 108.800 0.014 0.000 2.695 128 G HA2 0.579 4.538 3.960 -0.000 0.000 0.213 128 G HA3 0.579 4.538 3.960 -0.000 0.000 0.213 128 G C -0.371 174.321 174.900 -0.347 0.000 1.406 128 G CA 0.088 45.123 45.100 -0.109 0.000 1.049 128 G HN 1.296 nan 8.290 nan 0.000 0.573 129 V N -0.626 118.969 119.914 -0.531 0.000 2.914 129 V HA 0.403 4.522 4.120 -0.000 0.000 0.314 129 V C 0.551 176.408 176.094 -0.396 0.000 1.084 129 V CA -0.691 61.246 62.300 -0.605 0.000 0.963 129 V CB 1.932 33.183 31.823 -0.954 0.000 1.025 129 V HN 0.600 nan 8.190 nan 0.000 0.432 130 L N 2.359 123.390 121.223 -0.319 0.000 2.611 130 L HA 0.375 4.714 4.340 -0.000 0.000 0.229 130 L C 0.058 176.969 176.870 0.067 0.000 1.137 130 L CA 0.685 55.489 54.840 -0.060 0.000 0.901 130 L CB -0.406 41.708 42.059 0.093 0.000 1.098 130 L HN 0.795 nan 8.230 nan 0.000 0.456 131 F N 0.000 119.912 119.950 -0.064 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 131 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574