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 2nrl_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADFDAVLKCW GPVEADYTTI GGLVLTRLFK EHPETQKLFP KFAGIAQADI DATA SEQUENCE AGNAAVSAHG ATVLKKLGEL LKAKGSHAAI LKPLANSHAT KHKIPINNFK DATA SEQUENCE LISEVLVKVM QEKAGLDAGG QTALRNVMGI IIADLEANYK ELGFS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.624 177.584 0.066 0.000 1.274 2 A CA 0.000 52.084 52.037 0.078 0.000 0.836 2 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 D N 0.167 120.588 120.400 0.034 0.000 2.178 3 D HA -0.034 5.044 4.640 0.730 0.000 0.202 3 D C 1.422 177.642 176.300 -0.133 0.000 0.974 3 D CA 1.231 55.182 54.000 -0.081 0.000 0.841 3 D CB -0.316 40.376 40.800 -0.180 0.000 0.953 3 D HN 0.508 nan 8.370 nan 0.000 0.478 4 F N 1.454 121.388 119.950 -0.027 0.000 2.134 4 F HA -0.124 4.839 4.527 0.725 0.000 0.299 4 F C 2.242 178.016 175.800 -0.043 0.000 1.097 4 F CA 0.887 58.859 58.000 -0.046 0.000 1.264 4 F CB -0.236 38.733 39.000 -0.052 0.000 1.001 4 F HN -0.142 nan 8.300 nan 0.000 0.479 5 D N 0.185 120.680 120.400 0.158 0.000 2.144 5 D HA -0.142 4.936 4.640 0.730 0.000 0.199 5 D C 2.331 178.665 176.300 0.055 0.000 0.984 5 D CA 1.343 55.394 54.000 0.085 0.000 0.834 5 D CB -0.552 40.288 40.800 0.067 0.000 0.955 5 D HN 0.247 nan 8.370 nan 0.000 0.465 6 A N 0.605 123.447 122.820 0.037 0.000 1.902 6 A HA -0.143 4.615 4.320 0.730 0.000 0.217 6 A C 2.536 180.140 177.584 0.034 0.000 1.181 6 A CA 1.261 53.313 52.037 0.024 0.000 0.623 6 A CB -0.688 18.314 19.000 0.003 0.000 0.818 6 A HN 0.154 nan 8.150 nan 0.000 0.443 7 V N -0.022 119.902 119.914 0.017 0.000 2.358 7 V HA -0.219 4.339 4.120 0.730 0.000 0.246 7 V C 2.494 178.654 176.094 0.111 0.000 1.047 7 V CA 1.789 64.118 62.300 0.048 0.000 1.035 7 V CB -0.754 31.057 31.823 -0.020 0.000 0.658 7 V HN 0.558 nan 8.190 nan 0.000 0.452 8 L N -0.421 120.843 121.223 0.067 0.000 2.191 8 L HA -0.157 4.621 4.340 0.730 0.000 0.212 8 L C 2.380 179.335 176.870 0.143 0.000 1.103 8 L CA 1.362 56.261 54.840 0.097 0.000 0.769 8 L CB -0.531 41.550 42.059 0.036 0.000 0.908 8 L HN 0.299 nan 8.230 nan 0.000 0.438 9 K N -1.049 119.412 120.400 0.102 0.000 2.515 9 K HA -0.062 4.696 4.320 0.730 0.000 0.196 9 K C 1.235 177.892 176.600 0.096 0.000 1.038 9 K CA 0.536 56.874 56.287 0.085 0.000 0.967 9 K CB -0.054 32.480 32.500 0.057 0.000 0.780 9 K HN 0.361 nan 8.250 nan 0.000 0.483 10 C N -0.725 118.658 119.300 0.138 0.000 3.255 10 C HA 0.168 5.066 4.460 0.730 0.000 0.282 10 C C 1.371 176.471 174.990 0.183 0.000 1.441 10 C CA -1.195 57.897 59.018 0.124 0.000 1.785 10 C CB -0.818 26.981 27.740 0.099 0.000 2.583 10 C HN 0.652 nan 8.230 nan 0.000 0.615 11 W N 1.627 122.930 121.300 0.005 0.000 2.905 11 W HA 0.083 5.199 4.660 0.761 0.000 0.251 11 W C 1.655 178.154 176.519 -0.033 0.000 1.305 11 W CA 1.012 58.360 57.345 0.005 0.000 1.465 11 W CB -0.058 29.421 29.460 0.032 0.000 1.122 11 W HN 0.493 nan 8.180 nan 0.000 0.659 12 G N 2.111 110.938 108.800 0.045 0.000 2.491 12 G HA2 -0.303 4.095 3.960 0.730 0.000 0.218 12 G HA3 -0.303 4.095 3.960 0.730 0.000 0.218 12 G C -0.930 173.857 174.900 -0.189 0.000 1.180 12 G CA 1.094 46.159 45.100 -0.059 0.000 0.774 12 G HN 0.179 nan 8.290 nan 0.000 0.562 13 P HA 0.039 nan 4.420 nan 0.000 0.223 13 P C 1.941 179.043 177.300 -0.329 0.000 1.151 13 P CA 0.432 63.408 63.100 -0.207 0.000 0.787 13 P CB 0.082 31.698 31.700 -0.141 0.000 0.788 14 V N 1.311 120.916 119.914 -0.514 0.000 2.255 14 V HA -0.212 4.346 4.120 0.730 0.000 0.243 14 V C 2.432 177.987 176.094 -0.898 0.000 1.038 14 V CA 2.176 64.036 62.300 -0.733 0.000 1.008 14 V CB -1.454 29.604 31.823 -1.275 0.000 0.645 14 V HN 0.273 nan 8.190 nan 0.000 0.449 15 E N 1.392 120.922 120.200 -1.117 0.000 2.418 15 E HA -0.069 4.719 4.350 0.730 0.000 0.197 15 E C 1.970 178.105 176.600 -0.775 0.000 1.026 15 E CA 1.044 56.622 56.400 -1.370 0.000 0.862 15 E CB -0.276 28.994 29.700 -0.716 0.000 0.799 15 E HN 0.492 nan 8.360 nan 0.000 0.518 16 A N 1.426 123.963 122.820 -0.472 0.000 2.019 16 A HA -0.149 4.610 4.320 0.730 0.000 0.219 16 A C 1.113 178.547 177.584 -0.250 0.000 1.164 16 A CA 1.496 53.365 52.037 -0.280 0.000 0.644 16 A CB 0.033 18.915 19.000 -0.198 0.000 0.805 16 A HN 0.274 nan 8.150 nan 0.000 0.449 17 D N -2.578 117.641 120.400 -0.301 0.000 2.934 17 D HA 0.244 5.322 4.640 0.730 0.000 0.249 17 D C -0.227 176.005 176.300 -0.114 0.000 1.293 17 D CA -0.532 53.369 54.000 -0.165 0.000 0.812 17 D CB -0.320 40.411 40.800 -0.115 0.000 1.439 17 D HN 0.109 nan 8.370 nan 0.000 0.555 18 Y N 0.428 120.665 120.300 -0.105 0.000 2.274 18 Y HA -0.143 4.383 4.550 -0.039 0.000 0.290 18 Y C 2.422 178.272 175.900 -0.083 0.000 1.145 18 Y CA 1.324 59.361 58.100 -0.105 0.000 1.203 18 Y CB -0.478 37.947 38.460 -0.058 0.000 0.984 18 Y HN 0.241 nan 8.280 nan 0.000 0.533 19 T N -1.068 113.541 114.554 0.093 0.000 2.674 19 T HA -0.170 4.618 4.350 0.730 0.000 0.265 19 T C 1.967 176.660 174.700 -0.011 0.000 1.039 19 T CA 2.122 64.240 62.100 0.030 0.000 1.150 19 T CB -0.580 68.301 68.868 0.021 0.000 0.864 19 T HN 0.328 nan 8.240 nan 0.000 0.427 20 T N 2.448 116.986 114.554 -0.026 0.000 2.737 20 T HA 0.003 4.791 4.350 0.730 0.000 0.265 20 T C 1.961 176.625 174.700 -0.059 0.000 1.038 20 T CA 0.771 62.843 62.100 -0.047 0.000 1.144 20 T CB -0.249 68.587 68.868 -0.054 0.000 0.866 20 T HN 0.177 nan 8.240 nan 0.000 0.434 21 I N 1.539 122.071 120.570 -0.063 0.000 2.315 21 I HA -0.022 4.586 4.170 0.730 0.000 0.248 21 I C 2.875 178.953 176.117 -0.065 0.000 1.117 21 I CA 1.161 62.414 61.300 -0.077 0.000 1.404 21 I CB -1.859 36.071 38.000 -0.117 0.000 1.071 21 I HN 0.299 nan 8.210 nan 0.000 0.419 22 G N 0.964 109.740 108.800 -0.039 0.000 2.418 22 G HA2 -0.187 4.211 3.960 0.730 0.000 0.217 22 G HA3 -0.187 4.211 3.960 0.730 0.000 0.217 22 G C 1.756 176.593 174.900 -0.104 0.000 1.158 22 G CA 0.867 45.930 45.100 -0.061 0.000 0.771 22 G HN 0.462 nan 8.290 nan 0.000 0.545 23 G N 0.710 109.453 108.800 -0.096 0.000 2.418 23 G HA2 -0.136 4.263 3.960 0.730 0.000 0.217 23 G HA3 -0.136 4.263 3.960 0.730 0.000 0.217 23 G C 1.741 176.556 174.900 -0.142 0.000 1.158 23 G CA 1.015 46.038 45.100 -0.128 0.000 0.771 23 G HN 0.397 nan 8.290 nan 0.000 0.545 24 L N 0.789 121.946 121.223 -0.110 0.000 2.046 24 L HA -0.011 4.767 4.340 0.730 0.000 0.208 24 L C 2.928 179.724 176.870 -0.124 0.000 1.077 24 L CA 1.385 56.163 54.840 -0.104 0.000 0.747 24 L CB -0.526 41.485 42.059 -0.080 0.000 0.896 24 L HN 0.087 nan 8.230 nan 0.000 0.432 25 V N -0.383 119.456 119.914 -0.124 0.000 2.261 25 V HA -0.313 4.245 4.120 0.730 0.000 0.246 25 V C 2.530 178.485 176.094 -0.232 0.000 1.047 25 V CA 2.142 64.365 62.300 -0.129 0.000 1.015 25 V CB -0.531 31.239 31.823 -0.088 0.000 0.642 25 V HN 0.430 nan 8.190 nan 0.000 0.446 26 L N -0.603 120.418 121.223 -0.338 0.000 2.093 26 L HA -0.139 4.639 4.340 0.730 0.000 0.208 26 L C 2.625 179.026 176.870 -0.781 0.000 1.085 26 L CA 1.752 56.175 54.840 -0.696 0.000 0.755 26 L CB -1.004 40.619 42.059 -0.727 0.000 0.904 26 L HN 0.360 nan 8.230 nan 0.000 0.435 27 T N -0.490 113.824 114.554 -0.401 0.000 2.684 27 T HA -0.190 4.598 4.350 0.730 0.000 0.267 27 T C 2.053 176.662 174.700 -0.150 0.000 1.036 27 T CA 1.298 63.267 62.100 -0.219 0.000 1.148 27 T CB -0.155 68.635 68.868 -0.130 0.000 0.863 27 T HN 0.289 nan 8.240 nan 0.000 0.436 28 R N 0.167 120.580 120.500 -0.145 0.000 2.092 28 R HA 0.028 4.806 4.340 0.730 0.000 0.231 28 R C 2.428 178.699 176.300 -0.048 0.000 1.119 28 R CA 0.860 56.913 56.100 -0.078 0.000 0.970 28 R CB -0.607 29.657 30.300 -0.060 0.000 0.864 28 R HN 0.242 nan 8.270 nan 0.000 0.440 29 L N 0.400 121.558 121.223 -0.108 0.000 2.012 29 L HA -0.176 4.602 4.340 0.730 0.000 0.210 29 L C 1.843 178.814 176.870 0.168 0.000 1.073 29 L CA 1.840 56.689 54.840 0.015 0.000 0.748 29 L CB -0.438 41.533 42.059 -0.147 0.000 0.891 29 L HN -0.005 nan 8.230 nan 0.000 0.431 30 F N -0.072 119.899 119.950 0.035 0.000 2.234 30 F HA -0.084 4.885 4.527 0.737 0.000 0.299 30 F C 2.485 178.287 175.800 0.005 0.000 1.087 30 F CA 1.259 59.275 58.000 0.027 0.000 1.340 30 F CB -1.175 37.812 39.000 -0.022 0.000 1.031 30 F HN 0.168 nan 8.300 nan 0.000 0.500 31 K N 0.930 121.417 120.400 0.144 0.000 2.025 31 K HA -0.128 4.630 4.320 0.730 0.000 0.207 31 K C 1.715 178.304 176.600 -0.017 0.000 1.049 31 K CA 1.643 57.959 56.287 0.048 0.000 0.933 31 K CB -0.293 32.211 32.500 0.006 0.000 0.714 31 K HN 0.253 nan 8.250 nan 0.000 0.438 32 E N -1.057 119.092 120.200 -0.085 0.000 2.299 32 E HA -0.036 4.752 4.350 0.730 0.000 0.193 32 E C -0.095 176.174 176.600 -0.553 0.000 0.998 32 E CA 0.495 56.702 56.400 -0.322 0.000 0.851 32 E CB 0.212 29.672 29.700 -0.401 0.000 0.795 32 E HN 0.367 nan 8.360 nan 0.000 0.492 33 H N -0.170 118.954 119.070 0.090 0.000 2.429 33 H HA 0.129 5.122 4.556 0.728 0.000 0.231 33 H C -2.012 173.396 175.328 0.132 0.000 1.416 33 H CA -1.593 54.514 56.048 0.099 0.000 1.443 33 H CB 0.916 30.738 29.762 0.101 0.000 1.591 33 H HN 0.078 nan 8.280 nan 0.000 0.507 34 P HA -0.175 nan 4.420 nan 0.000 0.222 34 P C 1.482 178.844 177.300 0.103 0.000 1.147 34 P CA 1.044 64.216 63.100 0.119 0.000 0.790 34 P CB 0.466 32.202 31.700 0.060 0.000 0.780 35 E N 0.972 121.242 120.200 0.116 0.000 2.265 35 E HA -0.153 4.635 4.350 0.730 0.000 0.196 35 E C 1.521 178.187 176.600 0.109 0.000 0.996 35 E CA 1.974 58.428 56.400 0.089 0.000 0.832 35 E CB -1.674 28.075 29.700 0.081 0.000 0.756 35 E HN 0.329 nan 8.360 nan 0.000 0.491 36 T N -1.546 113.124 114.554 0.192 0.000 2.867 36 T HA -0.172 4.616 4.350 0.730 0.000 0.268 36 T C 2.023 176.906 174.700 0.305 0.000 1.057 36 T CA 1.276 63.539 62.100 0.271 0.000 1.136 36 T CB -0.263 68.840 68.868 0.391 0.000 0.874 36 T HN 0.237 nan 8.240 nan 0.000 0.466 37 Q N 1.039 120.880 119.800 0.068 0.000 2.170 37 Q HA -0.089 4.689 4.340 0.730 0.000 0.203 37 Q C 2.135 178.065 176.000 -0.116 0.000 0.976 37 Q CA 1.184 56.722 55.803 -0.442 0.000 0.858 37 Q CB -0.132 28.189 28.738 -0.696 0.000 0.907 37 Q HN 0.571 nan 8.270 nan 0.000 0.433 38 K N 0.006 120.388 120.400 -0.031 0.000 2.362 38 K HA -0.072 4.686 4.320 0.730 0.000 0.200 38 K C 1.677 178.269 176.600 -0.013 0.000 1.046 38 K CA 0.567 56.843 56.287 -0.019 0.000 0.952 38 K CB 0.093 32.587 32.500 -0.011 0.000 0.753 38 K HN 0.292 nan 8.250 nan 0.000 0.466 39 L N 0.042 121.267 121.223 0.004 0.000 2.554 39 L HA 0.042 4.820 4.340 0.730 0.000 0.226 39 L C 0.022 176.716 176.870 -0.293 0.000 1.137 39 L CA 0.192 54.955 54.840 -0.128 0.000 0.863 39 L CB 0.070 42.028 42.059 -0.168 0.000 0.985 39 L HN -0.004 nan 8.230 nan 0.000 0.451 40 F N -0.083 119.791 119.950 -0.128 0.000 2.307 40 F HA 0.317 5.282 4.527 0.731 0.000 0.369 40 F C -1.530 174.119 175.800 -0.251 0.000 1.076 40 F CA -2.175 55.691 58.000 -0.224 0.000 1.149 40 F CB 0.624 39.528 39.000 -0.159 0.000 1.410 40 F HN -0.196 nan 8.300 nan 0.000 0.481 41 P HA -0.177 nan 4.420 nan 0.000 0.219 41 P C 1.159 178.390 177.300 -0.115 0.000 1.146 41 P CA 1.482 64.525 63.100 -0.095 0.000 0.808 41 P CB 0.201 31.842 31.700 -0.098 0.000 0.779 42 K N -1.918 118.337 120.400 -0.241 0.000 2.211 42 K HA -0.050 4.708 4.320 0.730 0.000 0.203 42 K C 1.069 177.624 176.600 -0.076 0.000 1.050 42 K CA 1.111 57.239 56.287 -0.266 0.000 0.945 42 K CB -0.253 31.942 32.500 -0.508 0.000 0.732 42 K HN 0.195 nan 8.250 nan 0.000 0.451 43 F N 0.092 120.027 119.950 -0.025 0.000 2.727 43 F HA 0.323 5.285 4.527 0.725 0.000 0.302 43 F C 0.865 176.570 175.800 -0.158 0.000 1.107 43 F CA -1.383 56.559 58.000 -0.097 0.000 1.277 43 F CB -0.547 38.351 39.000 -0.171 0.000 1.079 43 F HN -0.239 nan 8.300 nan 0.000 0.594 44 A N 0.323 123.160 122.820 0.027 0.000 2.546 44 A HA 0.416 5.174 4.320 0.730 0.000 0.243 44 A C 1.602 179.171 177.584 -0.024 0.000 1.063 44 A CA 1.017 53.029 52.037 -0.042 0.000 0.757 44 A CB -0.718 18.262 19.000 -0.033 0.000 0.991 44 A HN 1.033 nan 8.150 nan 0.000 0.503 45 G N 1.494 110.269 108.800 -0.041 0.000 2.195 45 G HA2 -0.216 4.182 3.960 0.730 0.000 0.246 45 G HA3 -0.216 4.182 3.960 0.730 0.000 0.246 45 G C 0.227 175.117 174.900 -0.015 0.000 0.984 45 G CA 0.148 45.235 45.100 -0.022 0.000 0.633 45 G HN 0.858 nan 8.290 nan 0.000 0.525 46 I N 2.381 122.941 120.570 -0.016 0.000 2.587 46 I HA 0.399 5.007 4.170 0.730 0.000 0.284 46 I C 1.414 177.520 176.117 -0.019 0.000 1.134 46 I CA 0.089 61.383 61.300 -0.010 0.000 1.410 46 I CB 0.971 38.966 38.000 -0.008 0.000 1.392 46 I HN 0.402 nan 8.210 nan 0.000 0.545 47 A N 5.461 128.275 122.820 -0.011 0.000 2.565 47 A HA -0.085 4.673 4.320 0.730 0.000 0.237 47 A C 1.240 178.821 177.584 -0.005 0.000 1.053 47 A CA -0.105 51.927 52.037 -0.008 0.000 0.755 47 A CB 0.305 19.301 19.000 -0.006 0.000 0.980 47 A HN 0.823 nan 8.150 nan 0.000 0.506 48 Q N 2.884 122.685 119.800 0.001 0.000 2.135 48 Q HA -0.169 4.609 4.340 0.730 0.000 0.204 48 Q C 1.973 177.976 176.000 0.004 0.000 0.981 48 Q CA 2.801 58.612 55.803 0.013 0.000 0.856 48 Q CB -0.472 28.277 28.738 0.018 0.000 0.902 48 Q HN 0.962 nan 8.270 nan 0.000 0.425 49 A N 0.063 122.881 122.820 -0.003 0.000 2.125 49 A HA -0.139 4.619 4.320 0.730 0.000 0.219 49 A C 1.183 178.759 177.584 -0.013 0.000 1.156 49 A CA 1.648 53.680 52.037 -0.008 0.000 0.671 49 A CB -0.305 18.690 19.000 -0.008 0.000 0.794 49 A HN 0.433 nan 8.150 nan 0.000 0.459 50 D N -0.869 119.523 120.400 -0.013 0.000 2.349 50 D HA 0.178 5.256 4.640 0.730 0.000 0.214 50 D C 1.483 177.764 176.300 -0.032 0.000 1.063 50 D CA 0.109 54.098 54.000 -0.020 0.000 0.847 50 D CB 0.103 40.894 40.800 -0.015 0.000 0.933 50 D HN 0.520 nan 8.370 nan 0.000 0.513 51 I N 0.959 121.512 120.570 -0.029 0.000 2.400 51 I HA -0.107 4.501 4.170 0.730 0.000 0.248 51 I C 2.452 178.527 176.117 -0.071 0.000 1.109 51 I CA 0.525 61.796 61.300 -0.047 0.000 1.425 51 I CB -0.084 37.925 38.000 0.015 0.000 1.094 51 I HN -0.095 nan 8.210 nan 0.000 0.425 52 A N 0.908 123.695 122.820 -0.054 0.000 1.978 52 A HA -0.129 4.629 4.320 0.730 0.000 0.220 52 A C 2.227 179.774 177.584 -0.061 0.000 1.170 52 A CA 1.928 53.928 52.037 -0.063 0.000 0.636 52 A CB -1.186 17.785 19.000 -0.048 0.000 0.810 52 A HN 0.480 nan 8.150 nan 0.000 0.448 53 G N -1.079 107.690 108.800 -0.051 0.000 3.141 53 G HA2 0.034 4.432 3.960 0.730 0.000 0.218 53 G HA3 0.034 4.432 3.960 0.730 0.000 0.218 53 G C 0.442 175.314 174.900 -0.048 0.000 1.170 53 G CA -0.147 44.927 45.100 -0.043 0.000 0.769 53 G HN 0.437 nan 8.290 nan 0.000 0.546 54 N N 1.151 119.809 118.700 -0.071 0.000 2.406 54 N HA 0.314 5.492 4.740 0.730 0.000 0.251 54 N C 1.408 176.872 175.510 -0.077 0.000 1.069 54 N CA 0.229 53.232 53.050 -0.078 0.000 0.947 54 N CB 1.571 39.986 38.487 -0.121 0.000 1.111 54 N HN -0.012 nan 8.380 nan 0.000 0.497 55 A N 4.142 126.941 122.820 -0.036 0.000 1.933 55 A HA -0.088 4.670 4.320 0.730 0.000 0.218 55 A C 2.054 179.640 177.584 0.004 0.000 1.175 55 A CA 1.783 53.811 52.037 -0.015 0.000 0.628 55 A CB -0.502 18.501 19.000 0.005 0.000 0.814 55 A HN 0.753 nan 8.150 nan 0.000 0.444 56 A N -0.586 122.248 122.820 0.023 0.000 1.930 56 A HA 0.058 4.816 4.320 0.730 0.000 0.217 56 A C 2.201 179.833 177.584 0.081 0.000 1.175 56 A CA 1.597 53.703 52.037 0.114 0.000 0.627 56 A CB -0.815 18.311 19.000 0.211 0.000 0.815 56 A HN 0.351 nan 8.150 nan 0.000 0.443 57 V N -0.008 119.753 119.914 -0.255 0.000 2.295 57 V HA -0.233 4.325 4.120 0.730 0.000 0.246 57 V C 2.786 178.782 176.094 -0.163 0.000 1.049 57 V CA 2.393 64.375 62.300 -0.530 0.000 1.024 57 V CB -0.865 30.553 31.823 -0.676 0.000 0.648 57 V HN 0.556 nan 8.190 nan 0.000 0.447 58 S N 0.179 115.813 115.700 -0.111 0.000 2.382 58 S HA -0.160 4.748 4.470 0.730 0.000 0.228 58 S C 2.209 176.807 174.600 -0.004 0.000 1.027 58 S CA 1.366 59.529 58.200 -0.063 0.000 0.991 58 S CB -0.495 62.674 63.200 -0.052 0.000 0.823 58 S HN 0.655 nan 8.310 nan 0.000 0.469 59 A N 1.102 123.948 122.820 0.045 0.000 1.902 59 A HA -0.180 4.578 4.320 0.730 0.000 0.217 59 A C 1.915 179.566 177.584 0.111 0.000 1.181 59 A CA 2.050 54.134 52.037 0.079 0.000 0.623 59 A CB -0.916 18.147 19.000 0.104 0.000 0.818 59 A HN 0.597 nan 8.150 nan 0.000 0.443 60 H N -0.361 118.781 119.070 0.120 0.000 2.389 60 H HA 0.021 5.025 4.556 0.746 0.000 0.299 60 H C 2.153 177.534 175.328 0.088 0.000 1.081 60 H CA 1.638 57.782 56.048 0.159 0.000 1.345 60 H CB -0.581 29.383 29.762 0.337 0.000 1.393 60 H HN 0.329 nan 8.280 nan 0.000 0.520 61 G N -0.052 108.695 108.800 -0.087 0.000 2.442 61 G HA2 -0.279 4.119 3.960 0.730 0.000 0.219 61 G HA3 -0.279 4.119 3.960 0.730 0.000 0.219 61 G C 1.911 176.724 174.900 -0.146 0.000 1.141 61 G CA 0.941 45.951 45.100 -0.150 0.000 0.763 61 G HN 0.604 nan 8.290 nan 0.000 0.554 62 A N 0.289 123.051 122.820 -0.096 0.000 1.902 62 A HA -0.023 4.736 4.320 0.730 0.000 0.217 62 A C 2.529 179.983 177.584 -0.216 0.000 1.181 62 A CA 2.427 54.401 52.037 -0.105 0.000 0.623 62 A CB -0.953 18.044 19.000 -0.006 0.000 0.818 62 A HN 0.294 nan 8.150 nan 0.000 0.443 63 T N -0.231 114.219 114.554 -0.174 0.000 2.684 63 T HA -0.140 4.648 4.350 0.730 0.000 0.267 63 T C 1.890 176.480 174.700 -0.184 0.000 1.036 63 T CA 1.659 63.664 62.100 -0.158 0.000 1.148 63 T CB -0.480 68.330 68.868 -0.096 0.000 0.863 63 T HN 0.170 nan 8.240 nan 0.000 0.436 64 V N 1.506 121.274 119.914 -0.243 0.000 2.261 64 V HA -0.133 4.425 4.120 0.730 0.000 0.246 64 V C 2.495 178.546 176.094 -0.072 0.000 1.047 64 V CA 1.596 63.822 62.300 -0.123 0.000 1.015 64 V CB -0.671 31.088 31.823 -0.105 0.000 0.642 64 V HN 0.443 nan 8.190 nan 0.000 0.446 65 L N -0.749 120.403 121.223 -0.118 0.000 2.141 65 L HA -0.155 4.623 4.340 0.730 0.000 0.209 65 L C 2.558 179.314 176.870 -0.191 0.000 1.094 65 L CA 1.471 56.294 54.840 -0.028 0.000 0.763 65 L CB -0.606 41.455 42.059 0.003 0.000 0.908 65 L HN 0.292 nan 8.230 nan 0.000 0.437 66 K N 0.240 120.283 120.400 -0.595 0.000 2.057 66 K HA -0.228 4.530 4.320 0.730 0.000 0.207 66 K C 2.162 178.700 176.600 -0.103 0.000 1.049 66 K CA 1.303 57.292 56.287 -0.496 0.000 0.931 66 K CB -0.073 32.181 32.500 -0.411 0.000 0.714 66 K HN -0.027 nan 8.250 nan 0.000 0.440 67 K N 1.640 121.996 120.400 -0.073 0.000 2.057 67 K HA -0.077 4.681 4.320 0.730 0.000 0.207 67 K C 1.803 178.397 176.600 -0.009 0.000 1.049 67 K CA 1.252 57.528 56.287 -0.019 0.000 0.931 67 K CB -0.351 32.148 32.500 -0.003 0.000 0.714 67 K HN 0.056 nan 8.250 nan 0.000 0.440 68 L N -0.327 120.909 121.223 0.022 0.000 2.046 68 L HA -0.099 4.679 4.340 0.730 0.000 0.208 68 L C 2.417 179.216 176.870 -0.119 0.000 1.077 68 L CA 1.505 56.344 54.840 -0.002 0.000 0.747 68 L CB -0.899 41.223 42.059 0.106 0.000 0.896 68 L HN 0.482 nan 8.230 nan 0.000 0.432 69 G N -0.542 108.268 108.800 0.017 0.000 2.422 69 G HA2 -0.238 4.160 3.960 0.730 0.000 0.218 69 G HA3 -0.238 4.160 3.960 0.730 0.000 0.218 69 G C 1.396 176.239 174.900 -0.095 0.000 1.146 69 G CA 0.569 45.598 45.100 -0.119 0.000 0.769 69 G HN 0.417 nan 8.290 nan 0.000 0.547 70 E N 0.003 120.195 120.200 -0.013 0.000 2.051 70 E HA -0.071 4.717 4.350 0.730 0.000 0.192 70 E C 2.559 179.133 176.600 -0.044 0.000 0.991 70 E CA 0.678 57.068 56.400 -0.016 0.000 0.799 70 E CB -0.197 29.504 29.700 0.002 0.000 0.748 70 E HN 0.401 nan 8.360 nan 0.000 0.449 71 L N 0.611 121.802 121.223 -0.054 0.000 2.017 71 L HA -0.207 4.571 4.340 0.730 0.000 0.208 71 L C 2.480 179.354 176.870 0.007 0.000 1.073 71 L CA 0.947 55.773 54.840 -0.024 0.000 0.745 71 L CB -0.401 41.625 42.059 -0.055 0.000 0.894 71 L HN 0.161 nan 8.230 nan 0.000 0.432 72 L N -0.356 120.825 121.223 -0.071 0.000 2.046 72 L HA -0.228 4.550 4.340 0.730 0.000 0.208 72 L C 2.497 179.338 176.870 -0.048 0.000 1.077 72 L CA 1.466 56.294 54.840 -0.020 0.000 0.747 72 L CB -0.480 41.360 42.059 -0.364 0.000 0.896 72 L HN 0.217 nan 8.230 nan 0.000 0.432 73 K N -0.127 120.202 120.400 -0.118 0.000 2.365 73 K HA -0.007 4.751 4.320 0.730 0.000 0.199 73 K C 2.019 178.561 176.600 -0.097 0.000 1.045 73 K CA 0.807 57.041 56.287 -0.088 0.000 0.962 73 K CB -0.041 32.423 32.500 -0.061 0.000 0.759 73 K HN 0.262 nan 8.250 nan 0.000 0.469 74 A N 1.564 124.315 122.820 -0.115 0.000 2.119 74 A HA -0.087 4.671 4.320 0.730 0.000 0.216 74 A C 0.295 177.694 177.584 -0.309 0.000 1.152 74 A CA 0.477 52.423 52.037 -0.151 0.000 0.708 74 A CB -0.208 18.738 19.000 -0.090 0.000 0.805 74 A HN 0.279 nan 8.150 nan 0.000 0.460 75 K N -1.794 118.309 120.400 -0.495 0.000 3.278 75 K HA -0.248 4.511 4.320 0.730 0.000 0.270 75 K C 0.877 176.807 176.600 -1.117 0.000 0.955 75 K CA 0.323 56.025 56.287 -0.976 0.000 0.723 75 K CB -2.147 30.110 32.500 -0.404 0.000 1.382 75 K HN 1.405 nan 8.250 nan 0.000 0.461 76 G N -0.649 107.459 108.800 -1.153 0.000 2.436 76 G HA2 -0.294 4.104 3.960 0.730 0.000 0.204 76 G HA3 -0.294 4.104 3.960 0.730 0.000 0.204 76 G C -0.043 174.507 174.900 -0.584 0.000 1.026 76 G CA -0.063 44.599 45.100 -0.730 0.000 0.658 76 G HN 0.776 nan 8.290 nan 0.000 0.499 77 S N 1.433 116.885 115.700 -0.413 0.000 2.592 77 S HA 0.612 5.520 4.470 0.730 0.000 0.305 77 S C 0.393 174.879 174.600 -0.191 0.000 1.118 77 S CA 0.231 58.250 58.200 -0.303 0.000 1.075 77 S CB -0.109 62.978 63.200 -0.188 0.000 1.107 77 S HN 1.015 nan 8.310 nan 0.000 0.503 78 H N 0.309 119.326 119.070 -0.088 0.000 3.007 78 H HA 0.489 5.484 4.556 0.731 0.000 0.251 78 H C 1.177 176.479 175.328 -0.043 0.000 1.188 78 H CA -0.188 55.820 56.048 -0.068 0.000 1.017 78 H CB -0.202 29.519 29.762 -0.068 0.000 1.805 78 H HN 0.615 nan 8.280 nan 0.000 0.659 79 A N 1.743 124.641 122.820 0.130 0.000 1.908 79 A HA -0.053 4.705 4.320 0.730 0.000 0.218 79 A C 2.534 180.158 177.584 0.066 0.000 1.181 79 A CA 1.739 53.842 52.037 0.109 0.000 0.627 79 A CB -0.768 18.259 19.000 0.045 0.000 0.818 79 A HN 0.553 nan 8.150 nan 0.000 0.445 80 A N -0.836 122.011 122.820 0.044 0.000 2.125 80 A HA 0.015 4.773 4.320 0.730 0.000 0.219 80 A C 2.023 179.624 177.584 0.028 0.000 1.156 80 A CA 1.473 53.528 52.037 0.029 0.000 0.671 80 A CB -0.334 18.677 19.000 0.018 0.000 0.794 80 A HN 0.541 nan 8.150 nan 0.000 0.459 81 I N -1.157 119.433 120.570 0.034 0.000 2.810 81 I HA 0.058 4.666 4.170 0.730 0.000 0.262 81 I C 1.982 178.088 176.117 -0.018 0.000 1.131 81 I CA 0.946 62.252 61.300 0.011 0.000 1.453 81 I CB -0.442 37.560 38.000 0.005 0.000 1.161 81 I HN 0.290 nan 8.210 nan 0.000 0.444 82 L N 0.773 121.974 121.223 -0.036 0.000 2.072 82 L HA -0.146 4.632 4.340 0.730 0.000 0.205 82 L C 2.549 179.397 176.870 -0.036 0.000 1.079 82 L CA 1.046 55.826 54.840 -0.101 0.000 0.752 82 L CB -0.449 41.499 42.059 -0.184 0.000 0.906 82 L HN 0.116 nan 8.230 nan 0.000 0.436 83 K N -0.078 120.329 120.400 0.011 0.000 2.032 83 K HA -0.178 4.580 4.320 0.730 0.000 0.209 83 K C -0.422 176.195 176.600 0.028 0.000 1.048 83 K CA 1.569 57.870 56.287 0.025 0.000 0.927 83 K CB -1.141 31.378 32.500 0.033 0.000 0.712 83 K HN 0.262 nan 8.250 nan 0.000 0.441 84 P HA -0.156 nan 4.420 nan 0.000 0.217 84 P C 1.271 178.614 177.300 0.072 0.000 1.150 84 P CA 0.845 63.969 63.100 0.041 0.000 0.832 84 P CB 0.120 31.844 31.700 0.040 0.000 0.787 85 L N -0.347 120.913 121.223 0.063 0.000 2.056 85 L HA -0.085 4.693 4.340 0.730 0.000 0.207 85 L C 2.289 179.246 176.870 0.144 0.000 1.078 85 L CA 1.915 56.816 54.840 0.102 0.000 0.749 85 L CB -1.477 40.558 42.059 -0.040 0.000 0.901 85 L HN -0.125 nan 8.230 nan 0.000 0.433 86 A N -0.522 122.341 122.820 0.071 0.000 1.883 86 A HA -0.276 4.482 4.320 0.730 0.000 0.217 86 A C 2.100 179.739 177.584 0.092 0.000 1.186 86 A CA 2.244 54.381 52.037 0.165 0.000 0.624 86 A CB -1.035 18.054 19.000 0.147 0.000 0.822 86 A HN 0.672 nan 8.150 nan 0.000 0.444 87 N N 0.136 118.859 118.700 0.039 0.000 2.069 87 N HA -0.183 4.995 4.740 0.730 0.000 0.191 87 N C 2.099 177.561 175.510 -0.080 0.000 1.031 87 N CA 1.817 54.848 53.050 -0.031 0.000 0.852 87 N CB -0.177 38.305 38.487 -0.008 0.000 1.018 87 N HN 0.663 nan 8.380 nan 0.000 0.423 88 S N 0.214 115.906 115.700 -0.013 0.000 2.368 88 S HA -0.116 4.792 4.470 0.730 0.000 0.224 88 S C 1.596 176.022 174.600 -0.291 0.000 1.029 88 S CA 0.961 59.061 58.200 -0.167 0.000 0.988 88 S CB -0.505 62.657 63.200 -0.062 0.000 0.838 88 S HN 0.351 nan 8.310 nan 0.000 0.462 89 H N 1.840 120.892 119.070 -0.031 0.000 2.428 89 H HA 0.390 5.382 4.556 0.727 0.000 0.296 89 H C 2.444 177.695 175.328 -0.127 0.000 1.062 89 H CA 1.175 57.299 56.048 0.127 0.000 1.350 89 H CB -0.552 29.503 29.762 0.487 0.000 1.403 89 H HN 0.582 nan 8.280 nan 0.000 0.533 90 A N -0.122 122.456 122.820 -0.405 0.000 1.874 90 A HA -0.119 4.639 4.320 0.730 0.000 0.214 90 A C 2.399 179.516 177.584 -0.777 0.000 1.189 90 A CA 1.940 53.323 52.037 -1.089 0.000 0.615 90 A CB -0.695 17.257 19.000 -1.746 0.000 0.830 90 A HN 0.547 nan 8.150 nan 0.000 0.443 91 T N -3.523 110.755 114.554 -0.459 0.000 3.040 91 T HA 0.184 4.972 4.350 0.730 0.000 0.252 91 T C 1.693 176.256 174.700 -0.229 0.000 1.064 91 T CA 0.977 62.927 62.100 -0.251 0.000 1.110 91 T CB 0.067 68.865 68.868 -0.118 0.000 0.921 91 T HN 0.417 nan 8.240 nan 0.000 0.480 92 K N -0.125 120.062 120.400 -0.355 0.000 2.225 92 K HA 0.185 4.943 4.320 0.730 0.000 0.204 92 K C 2.238 178.621 176.600 -0.361 0.000 1.047 92 K CA 0.544 56.592 56.287 -0.397 0.000 0.970 92 K CB 0.042 32.193 32.500 -0.583 0.000 0.939 92 K HN 0.320 nan 8.250 nan 0.000 0.472 93 H N 1.177 120.108 119.070 -0.232 0.000 2.525 93 H HA 0.183 5.178 4.556 0.732 0.000 0.275 93 H C -0.135 175.059 175.328 -0.224 0.000 0.984 93 H CA 0.450 56.332 56.048 -0.277 0.000 1.264 93 H CB 0.203 29.707 29.762 -0.430 0.000 1.432 93 H HN 0.079 nan 8.280 nan 0.000 0.549 94 K N 0.692 121.012 120.400 -0.133 0.000 3.239 94 K HA -0.115 4.643 4.320 0.730 0.000 0.270 94 K C -0.879 175.685 176.600 -0.060 0.000 1.049 94 K CA 0.117 56.326 56.287 -0.129 0.000 0.769 94 K CB -1.364 31.088 32.500 -0.080 0.000 1.305 94 K HN 0.139 nan 8.250 nan 0.000 0.469 95 I N 1.200 121.774 120.570 0.007 0.000 2.297 95 I HA 0.212 4.820 4.170 0.730 0.000 0.291 95 I C -1.902 174.320 176.117 0.175 0.000 1.033 95 I CA -2.797 58.529 61.300 0.044 0.000 1.253 95 I CB 0.349 38.365 38.000 0.027 0.000 1.396 95 I HN -0.075 nan 8.210 nan 0.000 0.476 96 P HA 0.103 nan 4.420 nan 0.000 0.268 96 P C 1.187 178.557 177.300 0.118 0.000 1.205 96 P CA -0.145 63.045 63.100 0.152 0.000 0.771 96 P CB 1.089 32.841 31.700 0.086 0.000 0.858 97 I N 2.970 123.609 120.570 0.115 0.000 2.454 97 I HA -0.232 4.376 4.170 0.730 0.000 0.254 97 I C 1.848 178.039 176.117 0.124 0.000 1.156 97 I CA 1.471 62.815 61.300 0.075 0.000 1.433 97 I CB -0.621 37.291 38.000 -0.147 0.000 1.082 97 I HN 0.410 nan 8.210 nan 0.000 0.432 98 N N 0.583 119.313 118.700 0.051 0.000 2.289 98 N HA -0.232 4.946 4.740 0.730 0.000 0.184 98 N C 1.472 176.971 175.510 -0.017 0.000 1.016 98 N CA 1.482 54.545 53.050 0.022 0.000 0.872 98 N CB -0.201 38.292 38.487 0.010 0.000 0.973 98 N HN 0.513 nan 8.380 nan 0.000 0.433 99 N N -0.463 118.192 118.700 -0.074 0.000 2.289 99 N HA -0.087 5.091 4.740 0.730 0.000 0.184 99 N C 1.135 176.522 175.510 -0.206 0.000 1.016 99 N CA 1.021 53.970 53.050 -0.169 0.000 0.872 99 N CB -0.165 38.188 38.487 -0.224 0.000 0.973 99 N HN 0.256 nan 8.380 nan 0.000 0.433 100 F N 1.254 121.180 119.950 -0.039 0.000 2.234 100 F HA -0.031 4.931 4.527 0.725 0.000 0.299 100 F C 2.033 177.800 175.800 -0.055 0.000 1.087 100 F CA 0.833 58.804 58.000 -0.049 0.000 1.340 100 F CB -0.061 38.882 39.000 -0.094 0.000 1.031 100 F HN -0.050 nan 8.300 nan 0.000 0.500 101 K N 0.420 120.877 120.400 0.096 0.000 2.097 101 K HA -0.127 4.631 4.320 0.730 0.000 0.206 101 K C 1.968 178.552 176.600 -0.027 0.000 1.049 101 K CA 1.236 57.539 56.287 0.027 0.000 0.933 101 K CB -0.407 32.097 32.500 0.007 0.000 0.717 101 K HN 0.300 nan 8.250 nan 0.000 0.442 102 L N 0.796 121.956 121.223 -0.104 0.000 2.017 102 L HA -0.155 4.623 4.340 0.730 0.000 0.208 102 L C 2.534 179.345 176.870 -0.100 0.000 1.073 102 L CA 1.078 55.772 54.840 -0.243 0.000 0.745 102 L CB -0.397 41.361 42.059 -0.501 0.000 0.894 102 L HN 0.191 nan 8.230 nan 0.000 0.432 103 I N -0.790 119.757 120.570 -0.037 0.000 2.394 103 I HA -0.292 4.316 4.170 0.730 0.000 0.251 103 I C 2.809 178.950 176.117 0.041 0.000 1.136 103 I CA 1.068 62.379 61.300 0.019 0.000 1.425 103 I CB 0.143 38.170 38.000 0.045 0.000 1.079 103 I HN 0.272 nan 8.210 nan 0.000 0.425 104 S N 0.726 116.454 115.700 0.047 0.000 2.359 104 S HA -0.253 4.655 4.470 0.730 0.000 0.223 104 S C 1.960 176.583 174.600 0.039 0.000 1.039 104 S CA 1.761 59.990 58.200 0.047 0.000 1.042 104 S CB -0.302 62.921 63.200 0.038 0.000 0.915 104 S HN 0.468 nan 8.310 nan 0.000 0.439 105 E N 0.527 120.746 120.200 0.032 0.000 2.106 105 E HA -0.052 4.736 4.350 0.730 0.000 0.192 105 E C 2.322 178.953 176.600 0.052 0.000 0.984 105 E CA 0.997 57.422 56.400 0.041 0.000 0.806 105 E CB -0.682 29.046 29.700 0.047 0.000 0.750 105 E HN 0.466 nan 8.360 nan 0.000 0.458 106 V N 1.664 121.613 119.914 0.060 0.000 2.287 106 V HA -0.257 4.301 4.120 0.730 0.000 0.248 106 V C 2.502 178.614 176.094 0.030 0.000 1.053 106 V CA 1.570 63.900 62.300 0.050 0.000 1.027 106 V CB -0.551 31.301 31.823 0.047 0.000 0.646 106 V HN 0.179 nan 8.190 nan 0.000 0.447 107 L N -0.071 121.174 121.223 0.038 0.000 2.046 107 L HA -0.115 4.663 4.340 0.730 0.000 0.208 107 L C 2.352 179.251 176.870 0.049 0.000 1.077 107 L CA 1.777 56.646 54.840 0.048 0.000 0.747 107 L CB -0.515 41.594 42.059 0.083 0.000 0.896 107 L HN 0.136 nan 8.230 nan 0.000 0.432 108 V N -0.141 119.800 119.914 0.045 0.000 2.287 108 V HA -0.296 4.262 4.120 0.730 0.000 0.248 108 V C 2.713 178.823 176.094 0.027 0.000 1.053 108 V CA 1.860 64.182 62.300 0.037 0.000 1.027 108 V CB -0.796 31.044 31.823 0.028 0.000 0.646 108 V HN 0.419 nan 8.190 nan 0.000 0.447 109 K N -0.110 120.303 120.400 0.022 0.000 2.057 109 K HA -0.065 4.693 4.320 0.730 0.000 0.206 109 K C 2.149 178.751 176.600 0.003 0.000 1.050 109 K CA 1.098 57.392 56.287 0.013 0.000 0.935 109 K CB -0.817 31.691 32.500 0.013 0.000 0.715 109 K HN 0.409 nan 8.250 nan 0.000 0.439 110 V N 1.801 121.715 119.914 -0.000 0.000 2.343 110 V HA -0.223 4.335 4.120 0.730 0.000 0.247 110 V C 2.443 178.527 176.094 -0.017 0.000 1.051 110 V CA 1.598 63.888 62.300 -0.017 0.000 1.036 110 V CB -0.412 31.395 31.823 -0.027 0.000 0.654 110 V HN 0.289 nan 8.190 nan 0.000 0.451 111 M N -0.793 118.808 119.600 0.001 0.000 2.229 111 M HA -0.208 4.710 4.480 0.730 0.000 0.264 111 M C 2.343 178.646 176.300 0.005 0.000 1.063 111 M CA 1.684 56.987 55.300 0.006 0.000 1.114 111 M CB -0.444 32.187 32.600 0.051 0.000 1.387 111 M HN 0.408 nan 8.290 nan 0.000 0.420 112 Q N 0.597 120.402 119.800 0.008 0.000 2.096 112 Q HA -0.223 4.555 4.340 0.730 0.000 0.204 112 Q C 1.973 177.970 176.000 -0.005 0.000 0.982 112 Q CA 1.464 57.269 55.803 0.004 0.000 0.850 112 Q CB 0.059 28.800 28.738 0.006 0.000 0.901 112 Q HN 0.381 nan 8.270 nan 0.000 0.422 113 E N -0.309 119.884 120.200 -0.011 0.000 2.112 113 E HA -0.094 4.694 4.350 0.730 0.000 0.190 113 E C 1.371 177.956 176.600 -0.025 0.000 0.979 113 E CA 0.817 57.207 56.400 -0.017 0.000 0.814 113 E CB 0.412 30.100 29.700 -0.020 0.000 0.762 113 E HN 0.189 nan 8.360 nan 0.000 0.460 114 K N -1.226 119.154 120.400 -0.033 0.000 2.380 114 K HA 0.242 5.001 4.320 0.730 0.000 0.198 114 K C 0.910 177.477 176.600 -0.054 0.000 1.070 114 K CA 0.535 56.793 56.287 -0.048 0.000 1.040 114 K CB 1.418 33.880 32.500 -0.063 0.000 0.903 114 K HN -0.014 nan 8.250 nan 0.000 0.549 115 A N 0.047 122.843 122.820 -0.041 0.000 2.603 115 A HA 0.469 5.227 4.320 0.730 0.000 0.277 115 A C 0.960 178.538 177.584 -0.012 0.000 1.158 115 A CA 0.382 52.395 52.037 -0.040 0.000 0.962 115 A CB 0.218 19.188 19.000 -0.050 0.000 1.189 115 A HN 0.194 nan 8.150 nan 0.000 0.552 116 G N -0.435 108.360 108.800 -0.009 0.000 2.160 116 G HA2 -0.198 4.200 3.960 0.730 0.000 0.251 116 G HA3 -0.198 4.200 3.960 0.730 0.000 0.251 116 G C 0.062 174.969 174.900 0.012 0.000 1.008 116 G CA 0.424 45.525 45.100 0.000 0.000 0.724 116 G HN 1.000 nan 8.290 nan 0.000 0.514 117 L N 2.152 123.385 121.223 0.017 0.000 2.385 117 L HA 0.510 5.288 4.340 0.730 0.000 0.281 117 L C 0.747 177.627 176.870 0.017 0.000 1.106 117 L CA -0.464 54.392 54.840 0.026 0.000 0.856 117 L CB 0.394 42.475 42.059 0.038 0.000 1.186 117 L HN 0.390 nan 8.230 nan 0.000 0.453 118 D N 3.689 124.098 120.400 0.015 0.000 2.478 118 D HA 0.257 5.335 4.640 0.730 0.000 0.269 118 D C 1.076 177.380 176.300 0.008 0.000 1.232 118 D CA 0.095 54.101 54.000 0.009 0.000 1.059 118 D CB 0.547 41.352 40.800 0.008 0.000 1.104 118 D HN 0.470 nan 8.370 nan 0.000 0.566 119 A N -0.253 122.571 122.820 0.005 0.000 1.883 119 A HA -0.023 4.735 4.320 0.730 0.000 0.217 119 A C 2.136 179.721 177.584 0.002 0.000 1.186 119 A CA 2.424 54.463 52.037 0.004 0.000 0.624 119 A CB -1.659 17.342 19.000 0.003 0.000 0.822 119 A HN 0.694 nan 8.150 nan 0.000 0.444 120 G N -0.944 107.857 108.800 0.002 0.000 2.408 120 G HA2 0.068 4.466 3.960 0.730 0.000 0.217 120 G HA3 0.068 4.466 3.960 0.730 0.000 0.217 120 G C 1.478 176.376 174.900 -0.002 0.000 1.150 120 G CA 1.217 46.316 45.100 -0.000 0.000 0.776 120 G HN 0.734 nan 8.290 nan 0.000 0.542 121 G N 0.235 109.038 108.800 0.004 0.000 2.408 121 G HA2 -0.136 4.262 3.960 0.730 0.000 0.217 121 G HA3 -0.136 4.262 3.960 0.730 0.000 0.217 121 G C 1.770 176.672 174.900 0.003 0.000 1.150 121 G CA 1.010 46.114 45.100 0.007 0.000 0.776 121 G HN 0.505 nan 8.290 nan 0.000 0.542 122 Q N -0.160 119.644 119.800 0.005 0.000 2.084 122 Q HA -0.075 4.703 4.340 0.730 0.000 0.202 122 Q C 2.844 178.839 176.000 -0.008 0.000 0.978 122 Q CA 1.850 57.655 55.803 0.004 0.000 0.844 122 Q CB -0.334 28.408 28.738 0.007 0.000 0.898 122 Q HN 0.392 nan 8.270 nan 0.000 0.426 123 T N 0.795 115.342 114.554 -0.012 0.000 2.746 123 T HA -0.173 4.615 4.350 0.730 0.000 0.267 123 T C 1.914 176.591 174.700 -0.039 0.000 1.039 123 T CA 1.217 63.304 62.100 -0.020 0.000 1.142 123 T CB -0.376 68.483 68.868 -0.016 0.000 0.866 123 T HN 0.417 nan 8.240 nan 0.000 0.444 124 A N 1.323 124.116 122.820 -0.044 0.000 1.908 124 A HA -0.051 4.707 4.320 0.730 0.000 0.218 124 A C 2.245 179.760 177.584 -0.115 0.000 1.181 124 A CA 1.420 53.410 52.037 -0.079 0.000 0.627 124 A CB -0.837 18.125 19.000 -0.064 0.000 0.818 124 A HN 0.408 nan 8.150 nan 0.000 0.445 125 L N -0.140 121.039 121.223 -0.073 0.000 2.056 125 L HA -0.104 4.674 4.340 0.730 0.000 0.207 125 L C 2.429 179.255 176.870 -0.074 0.000 1.078 125 L CA 1.839 56.635 54.840 -0.073 0.000 0.749 125 L CB -0.603 41.451 42.059 -0.007 0.000 0.901 125 L HN 0.341 nan 8.230 nan 0.000 0.433 126 R N -0.486 119.984 120.500 -0.049 0.000 2.105 126 R HA -0.153 4.625 4.340 0.730 0.000 0.239 126 R C 1.996 178.257 176.300 -0.066 0.000 1.135 126 R CA 1.430 57.505 56.100 -0.042 0.000 0.967 126 R CB -0.586 29.700 30.300 -0.024 0.000 0.861 126 R HN 0.477 nan 8.270 nan 0.000 0.442 127 N N 0.326 118.973 118.700 -0.088 0.000 2.084 127 N HA -0.120 5.059 4.740 0.730 0.000 0.190 127 N C 1.907 177.323 175.510 -0.157 0.000 1.030 127 N CA 1.046 54.034 53.050 -0.104 0.000 0.849 127 N CB -0.456 37.967 38.487 -0.107 0.000 1.012 127 N HN -0.011 nan 8.380 nan 0.000 0.423 128 V N 1.539 121.296 119.914 -0.262 0.000 2.295 128 V HA -0.204 4.354 4.120 0.730 0.000 0.246 128 V C 2.311 178.296 176.094 -0.181 0.000 1.049 128 V CA 1.276 63.342 62.300 -0.390 0.000 1.024 128 V CB -0.386 31.083 31.823 -0.589 0.000 0.648 128 V HN 0.252 nan 8.190 nan 0.000 0.447 129 M N 0.383 119.910 119.600 -0.122 0.000 2.213 129 M HA -0.057 4.861 4.480 0.730 0.000 0.263 129 M C 2.315 178.580 176.300 -0.058 0.000 1.062 129 M CA 1.898 57.158 55.300 -0.067 0.000 1.105 129 M CB -1.950 30.632 32.600 -0.031 0.000 1.385 129 M HN 0.430 nan 8.290 nan 0.000 0.417 130 G N 0.359 109.126 108.800 -0.056 0.000 2.418 130 G HA2 -0.155 4.243 3.960 0.730 0.000 0.217 130 G HA3 -0.155 4.243 3.960 0.730 0.000 0.217 130 G C 1.713 176.594 174.900 -0.032 0.000 1.158 130 G CA 0.534 45.609 45.100 -0.041 0.000 0.771 130 G HN 0.443 nan 8.290 nan 0.000 0.545 131 I N 0.453 121.013 120.570 -0.018 0.000 2.179 131 I HA -0.156 4.452 4.170 0.730 0.000 0.242 131 I C 2.676 178.816 176.117 0.039 0.000 1.088 131 I CA 0.878 62.204 61.300 0.044 0.000 1.357 131 I CB -0.206 37.867 38.000 0.122 0.000 1.051 131 I HN 0.148 nan 8.210 nan 0.000 0.409 132 I N 0.618 121.182 120.570 -0.009 0.000 2.179 132 I HA -0.309 4.299 4.170 0.730 0.000 0.242 132 I C 2.454 178.461 176.117 -0.184 0.000 1.088 132 I CA 1.724 62.954 61.300 -0.117 0.000 1.357 132 I CB -0.244 37.668 38.000 -0.148 0.000 1.051 132 I HN 0.152 nan 8.210 nan 0.000 0.409 133 I N 0.601 121.073 120.570 -0.164 0.000 2.315 133 I HA -0.258 4.351 4.170 0.730 0.000 0.248 133 I C 2.744 178.751 176.117 -0.182 0.000 1.117 133 I CA 1.231 62.400 61.300 -0.218 0.000 1.404 133 I CB -0.448 37.483 38.000 -0.116 0.000 1.071 133 I HN 0.175 nan 8.210 nan 0.000 0.419 134 A N 0.330 123.091 122.820 -0.098 0.000 1.930 134 A HA -0.221 4.537 4.320 0.730 0.000 0.217 134 A C 1.962 179.510 177.584 -0.059 0.000 1.175 134 A CA 1.885 53.883 52.037 -0.064 0.000 0.627 134 A CB -0.497 18.488 19.000 -0.024 0.000 0.815 134 A HN 0.311 nan 8.150 nan 0.000 0.443 135 D N 0.138 120.509 120.400 -0.048 0.000 2.097 135 D HA -0.111 4.968 4.640 0.730 0.000 0.195 135 D C 1.990 178.242 176.300 -0.079 0.000 0.989 135 D CA 1.082 55.072 54.000 -0.018 0.000 0.827 135 D CB -0.372 40.459 40.800 0.052 0.000 0.966 135 D HN 0.432 nan 8.370 nan 0.000 0.456 136 L N 0.716 121.818 121.223 -0.201 0.000 2.012 136 L HA -0.201 4.578 4.340 0.730 0.000 0.210 136 L C 2.487 179.217 176.870 -0.232 0.000 1.073 136 L CA 1.369 56.039 54.840 -0.283 0.000 0.748 136 L CB -0.403 41.264 42.059 -0.653 0.000 0.891 136 L HN 0.081 nan 8.230 nan 0.000 0.431 137 E N 0.177 120.225 120.200 -0.254 0.000 2.077 137 E HA -0.237 4.551 4.350 0.730 0.000 0.193 137 E C 2.210 178.816 176.600 0.010 0.000 0.989 137 E CA 1.153 57.452 56.400 -0.168 0.000 0.800 137 E CB -0.004 29.618 29.700 -0.130 0.000 0.746 137 E HN 0.456 nan 8.360 nan 0.000 0.452 138 A N 1.171 123.997 122.820 0.009 0.000 1.902 138 A HA -0.199 4.559 4.320 0.730 0.000 0.217 138 A C 1.929 179.568 177.584 0.091 0.000 1.181 138 A CA 1.598 53.664 52.037 0.048 0.000 0.623 138 A CB -0.557 18.461 19.000 0.030 0.000 0.818 138 A HN 0.271 nan 8.150 nan 0.000 0.443 139 N N -1.129 117.632 118.700 0.101 0.000 2.188 139 N HA -0.128 5.050 4.740 0.730 0.000 0.184 139 N C 1.495 177.144 175.510 0.231 0.000 1.018 139 N CA 1.337 54.468 53.050 0.135 0.000 0.858 139 N CB -0.602 37.952 38.487 0.111 0.000 0.989 139 N HN 0.542 nan 8.380 nan 0.000 0.426 140 Y N 1.834 122.165 120.300 0.052 0.000 2.114 140 Y HA -0.178 4.809 4.550 0.728 0.000 0.282 140 Y C 2.483 178.507 175.900 0.206 0.000 1.165 140 Y CA 1.178 59.358 58.100 0.133 0.000 1.148 140 Y CB -0.451 38.072 38.460 0.103 0.000 0.972 140 Y HN 0.073 nan 8.280 nan 0.000 0.504 141 K N 0.568 121.141 120.400 0.289 0.000 2.057 141 K HA -0.209 4.549 4.320 0.730 0.000 0.207 141 K C 1.774 178.449 176.600 0.125 0.000 1.049 141 K CA 1.811 58.207 56.287 0.181 0.000 0.931 141 K CB -0.167 32.404 32.500 0.119 0.000 0.714 141 K HN 0.390 nan 8.250 nan 0.000 0.440 142 E N 0.416 120.687 120.200 0.117 0.000 2.204 142 E HA -0.172 4.616 4.350 0.730 0.000 0.195 142 E C 1.763 178.408 176.600 0.075 0.000 0.990 142 E CA 0.956 57.403 56.400 0.078 0.000 0.821 142 E CB -0.011 29.730 29.700 0.069 0.000 0.750 142 E HN 0.361 nan 8.360 nan 0.000 0.477 143 L N -0.644 120.657 121.223 0.129 0.000 2.591 143 L HA 0.123 4.901 4.340 0.730 0.000 0.228 143 L C 1.247 178.127 176.870 0.017 0.000 1.133 143 L CA 0.363 55.288 54.840 0.140 0.000 0.880 143 L CB 0.281 42.502 42.059 0.270 0.000 1.033 143 L HN 0.259 nan 8.230 nan 0.000 0.450 144 G N -0.343 108.437 108.800 -0.034 0.000 2.130 144 G HA2 -0.265 4.133 3.960 0.730 0.000 0.216 144 G HA3 -0.265 4.133 3.960 0.730 0.000 0.216 144 G C -0.156 174.483 174.900 -0.436 0.000 0.999 144 G CA -0.598 44.358 45.100 -0.241 0.000 0.686 144 G HN 0.160 nan 8.290 nan 0.000 0.515 145 F N 1.537 121.509 119.950 0.037 0.000 2.427 145 F HA 0.703 5.669 4.527 0.733 0.000 0.348 145 F C 0.736 176.621 175.800 0.142 0.000 1.125 145 F CA -0.653 57.396 58.000 0.082 0.000 0.989 145 F CB 2.091 41.134 39.000 0.072 0.000 1.165 145 F HN 0.042 nan 8.300 nan 0.000 0.442 146 S N 0.000 115.846 115.700 0.244 0.000 2.498 146 S HA 0.000 4.908 4.470 0.730 0.000 0.327 146 S CA 0.000 58.305 58.200 0.175 0.000 1.107 146 S CB 0.000 63.257 63.200 0.096 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517