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 3hma_1_B DATA FIRST_RESID 5 DATA SEQUENCE VNIIQDFIPV GANNRPGYAM TPLYITVHNT ANTAVGADAA AHARYLKNPD DATA SEQUENCE TTTSWHFTVD DTEIYQHLPL NENGWHAGDG NGSGNRASIG IEICENADGD DATA SEQUENCE FAKATANAQW LIKTLMAEHN ISLANVVPHK YWSGKECPRK LLDTWDSFKA DATA SEQUENCE GIG 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.942 176.094 -0.253 0.000 1.182 5 V CA 0.000 61.967 62.300 -0.554 0.000 1.235 5 V CB 0.000 31.619 31.823 -0.339 0.000 1.184 6 N N 2.161 120.796 118.700 -0.108 0.000 2.513 6 N HA 0.567 5.306 4.740 -0.001 0.000 0.268 6 N C -0.983 174.541 175.510 0.023 0.000 1.180 6 N CA -0.259 52.773 53.050 -0.030 0.000 0.948 6 N CB 0.985 39.445 38.487 -0.044 0.000 1.083 6 N HN 0.535 nan 8.380 nan 0.000 0.455 7 I N 3.797 124.395 120.570 0.046 0.000 2.382 7 I HA 0.299 4.469 4.170 -0.001 0.000 0.285 7 I C -0.382 175.696 176.117 -0.064 0.000 1.007 7 I CA -0.487 60.846 61.300 0.055 0.000 1.142 7 I CB 1.078 39.177 38.000 0.165 0.000 1.289 7 I HN 0.334 nan 8.210 nan 0.000 0.453 8 I N 6.448 126.863 120.570 -0.259 0.000 2.315 8 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 8 I C 0.036 175.949 176.117 -0.340 0.000 1.006 8 I CA -0.486 60.560 61.300 -0.424 0.000 1.265 8 I CB 0.928 38.393 38.000 -0.892 0.000 1.387 8 I HN 0.495 nan 8.210 nan 0.000 0.475 9 Q N 5.221 124.892 119.800 -0.215 0.000 2.279 9 Q HA 0.252 4.592 4.340 -0.001 0.000 0.256 9 Q C -0.816 175.063 176.000 -0.201 0.000 0.937 9 Q CA -0.204 55.468 55.803 -0.217 0.000 0.933 9 Q CB 1.552 30.045 28.738 -0.409 0.000 1.189 9 Q HN 0.418 nan 8.270 nan 0.000 0.417 10 D N 3.238 123.627 120.400 -0.019 0.000 2.846 10 D HA 0.159 4.799 4.640 -0.001 0.000 0.279 10 D C -0.964 175.480 176.300 0.241 0.000 1.222 10 D CA -0.325 53.731 54.000 0.094 0.000 0.769 10 D CB -0.029 40.935 40.800 0.272 0.000 1.299 10 D HN 0.384 nan 8.370 nan 0.000 0.537 11 F N 0.866 120.824 119.950 0.013 0.000 2.595 11 F HA 0.128 4.654 4.527 -0.001 0.000 0.359 11 F C 1.534 177.322 175.800 -0.020 0.000 1.147 11 F CA -0.397 57.594 58.000 -0.014 0.000 1.341 11 F CB 0.727 39.705 39.000 -0.037 0.000 1.104 11 F HN 0.008 nan 8.300 nan 0.000 0.603 12 I N 3.701 124.348 120.570 0.128 0.000 2.634 12 I HA 0.077 4.247 4.170 -0.001 0.000 0.284 12 I C -2.033 174.088 176.117 0.008 0.000 1.124 12 I CA -1.775 59.525 61.300 0.000 0.000 1.417 12 I CB 0.338 38.270 38.000 -0.113 0.000 1.396 12 I HN 0.243 nan 8.210 nan 0.000 0.571 13 P HA -0.005 nan 4.420 nan 0.000 0.266 13 P C -0.483 176.797 177.300 -0.033 0.000 1.195 13 P CA -0.157 62.938 63.100 -0.008 0.000 0.768 13 P CB 0.335 32.022 31.700 -0.021 0.000 0.838 14 V N 3.264 123.164 119.914 -0.022 0.000 2.763 14 V HA 0.211 4.330 4.120 -0.001 0.000 0.306 14 V C 1.699 177.762 176.094 -0.052 0.000 1.059 14 V CA 2.019 64.292 62.300 -0.044 0.000 1.138 14 V CB -0.160 31.647 31.823 -0.028 0.000 0.940 14 V HN 1.039 nan 8.190 nan 0.000 0.489 15 G N 3.400 112.158 108.800 -0.071 0.000 2.199 15 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.254 15 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.254 15 G C 0.500 175.365 174.900 -0.058 0.000 0.982 15 G CA 0.268 45.331 45.100 -0.063 0.000 0.632 15 G HN 1.568 nan 8.290 nan 0.000 0.529 16 A N 0.018 122.799 122.820 -0.065 0.000 2.466 16 A HA 0.559 4.879 4.320 -0.001 0.000 0.238 16 A C 1.221 178.775 177.584 -0.049 0.000 1.074 16 A CA 1.046 53.046 52.037 -0.062 0.000 0.774 16 A CB -0.025 18.927 19.000 -0.080 0.000 1.015 16 A HN 0.526 nan 8.150 nan 0.000 0.498 17 N N 0.397 119.080 118.700 -0.029 0.000 2.149 17 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 17 N C 1.057 176.605 175.510 0.063 0.000 1.019 17 N CA 1.617 54.676 53.050 0.016 0.000 0.857 17 N CB -0.218 38.276 38.487 0.011 0.000 0.997 17 N HN 0.909 nan 8.380 nan 0.000 0.426 18 N N 0.123 118.827 118.700 0.007 0.000 2.322 18 N HA 0.018 4.758 4.740 -0.001 0.000 0.216 18 N C 0.117 175.565 175.510 -0.102 0.000 1.144 18 N CA -0.170 52.897 53.050 0.027 0.000 0.830 18 N CB 0.374 38.840 38.487 -0.034 0.000 1.034 18 N HN 0.019 nan 8.380 nan 0.000 0.484 19 R N 0.935 121.359 120.500 -0.126 0.000 2.651 19 R HA 0.286 4.626 4.340 -0.001 0.000 0.282 19 R C -1.995 174.156 176.300 -0.248 0.000 1.565 19 R CA -1.644 54.326 56.100 -0.217 0.000 1.661 19 R CB 0.676 30.867 30.300 -0.182 0.000 1.189 19 R HN 0.035 nan 8.270 nan 0.000 0.621 20 P HA -0.129 nan 4.420 nan 0.000 0.216 20 P C 0.607 177.587 177.300 -0.533 0.000 1.157 20 P CA 2.245 65.081 63.100 -0.440 0.000 0.880 20 P CB 0.241 31.507 31.700 -0.724 0.000 0.791 21 G N -4.120 104.424 108.800 -0.426 0.000 2.136 21 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.242 21 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.242 21 G C -0.328 174.400 174.900 -0.287 0.000 0.989 21 G CA -0.400 44.508 45.100 -0.320 0.000 0.682 21 G HN 0.212 nan 8.290 nan 0.000 0.522 22 Y N 0.993 121.195 120.300 -0.164 0.000 2.377 22 Y HA 0.521 5.071 4.550 -0.001 0.000 0.330 22 Y C 1.168 177.008 175.900 -0.101 0.000 1.108 22 Y CA -0.271 57.760 58.100 -0.114 0.000 1.308 22 Y CB 0.744 39.130 38.460 -0.124 0.000 1.216 22 Y HN 0.516 nan 8.280 nan 0.000 0.518 23 A N 5.504 128.388 122.820 0.106 0.000 2.531 23 A HA 0.361 4.681 4.320 -0.001 0.000 0.236 23 A C -0.067 177.535 177.584 0.030 0.000 1.062 23 A CA -0.073 51.988 52.037 0.040 0.000 0.760 23 A CB -0.054 18.969 19.000 0.038 0.000 0.995 23 A HN 0.855 nan 8.150 nan 0.000 0.501 24 M N 1.993 121.594 119.600 0.001 0.000 2.378 24 M HA 0.416 4.896 4.480 -0.001 0.000 0.289 24 M C -1.251 175.036 176.300 -0.021 0.000 1.136 24 M CA -0.139 55.154 55.300 -0.011 0.000 0.917 24 M CB 2.245 34.831 32.600 -0.024 0.000 1.669 24 M HN 0.532 nan 8.290 nan 0.000 0.461 25 T N 5.720 120.268 114.554 -0.010 0.000 3.060 25 T HA 0.405 4.754 4.350 -0.001 0.000 0.367 25 T C -2.611 172.082 174.700 -0.011 0.000 1.229 25 T CA -0.949 61.147 62.100 -0.006 0.000 1.104 25 T CB 0.447 69.321 68.868 0.011 0.000 1.083 25 T HN 0.460 nan 8.240 nan 0.000 0.524 26 P HA 0.112 nan 4.420 nan 0.000 0.260 26 P C 0.100 177.387 177.300 -0.021 0.000 1.185 26 P CA 0.059 63.134 63.100 -0.042 0.000 0.763 26 P CB 0.913 32.515 31.700 -0.163 0.000 0.776 27 L N 2.216 123.436 121.223 -0.006 0.000 2.701 27 L HA 0.247 4.586 4.340 -0.001 0.000 0.238 27 L C 0.232 176.852 176.870 -0.416 0.000 1.106 27 L CA 0.173 54.883 54.840 -0.217 0.000 0.898 27 L CB -0.060 41.813 42.059 -0.310 0.000 1.188 27 L HN 0.314 nan 8.230 nan 0.000 0.508 28 Y N -0.821 119.572 120.300 0.154 0.000 2.638 28 Y HA 0.606 5.155 4.550 -0.001 0.000 0.339 28 Y C -0.428 175.602 175.900 0.217 0.000 1.084 28 Y CA -0.939 57.301 58.100 0.233 0.000 1.068 28 Y CB 2.080 40.802 38.460 0.436 0.000 1.294 28 Y HN -0.290 nan 8.280 nan 0.000 0.480 29 I N 1.242 122.076 120.570 0.439 0.000 2.478 29 I HA 0.336 4.506 4.170 -0.001 0.000 0.287 29 I C -1.130 175.249 176.117 0.436 0.000 1.042 29 I CA -0.459 61.057 61.300 0.359 0.000 1.067 29 I CB 2.117 40.271 38.000 0.257 0.000 1.233 29 I HN 0.575 nan 8.210 nan 0.000 0.431 30 T N 5.535 120.363 114.554 0.457 0.000 2.771 30 T HA 0.455 4.805 4.350 -0.001 0.000 0.281 30 T C -0.118 174.757 174.700 0.293 0.000 0.982 30 T CA -0.453 61.902 62.100 0.425 0.000 0.978 30 T CB 1.706 70.916 68.868 0.569 0.000 0.930 30 T HN 0.131 nan 8.240 nan 0.000 0.447 31 V N 5.245 125.277 119.914 0.198 0.000 2.481 31 V HA 0.426 4.546 4.120 -0.001 0.000 0.286 31 V C 0.009 176.056 176.094 -0.077 0.000 1.042 31 V CA -0.694 61.720 62.300 0.189 0.000 0.928 31 V CB 0.900 32.973 31.823 0.417 0.000 0.986 31 V HN 0.857 nan 8.190 nan 0.000 0.462 32 H N 2.733 121.841 119.070 0.064 0.000 2.894 32 H HA 0.531 5.087 4.556 -0.001 0.000 0.368 32 H C -1.085 174.228 175.328 -0.024 0.000 1.181 32 H CA -0.927 55.120 56.048 -0.000 0.000 1.146 32 H CB 2.452 32.130 29.762 -0.141 0.000 1.839 32 H HN 0.485 nan 8.280 nan 0.000 0.557 33 N N 0.357 119.128 118.700 0.118 0.000 2.346 33 N HA 0.063 4.802 4.740 -0.001 0.000 0.289 33 N C 0.905 176.427 175.510 0.019 0.000 1.027 33 N CA -0.278 52.823 53.050 0.086 0.000 0.864 33 N CB 1.917 40.460 38.487 0.094 0.000 1.370 33 N HN 0.687 nan 8.380 nan 0.000 0.481 34 T N -0.605 113.937 114.554 -0.020 0.000 2.897 34 T HA -0.094 4.255 4.350 -0.001 0.000 0.271 34 T C 1.055 175.766 174.700 0.018 0.000 1.084 34 T CA 0.888 62.967 62.100 -0.035 0.000 1.123 34 T CB -0.271 68.595 68.868 -0.004 0.000 0.865 34 T HN 0.740 nan 8.240 nan 0.000 0.496 35 A N 0.924 123.753 122.820 0.015 0.000 2.799 35 A HA -0.189 4.130 4.320 -0.001 0.000 0.287 35 A C 0.417 178.007 177.584 0.011 0.000 1.484 35 A CA 0.889 52.926 52.037 -0.001 0.000 0.813 35 A CB -2.506 16.493 19.000 -0.003 0.000 1.009 35 A HN 0.660 nan 8.150 nan 0.000 0.545 36 N N 0.115 118.839 118.700 0.040 0.000 2.626 36 N HA 0.359 5.099 4.740 -0.001 0.000 0.249 36 N C 0.977 176.518 175.510 0.051 0.000 1.021 36 N CA 0.420 53.501 53.050 0.052 0.000 0.886 36 N CB 1.020 39.574 38.487 0.112 0.000 1.149 36 N HN 0.567 nan 8.380 nan 0.000 0.517 37 T N -0.562 114.004 114.554 0.020 0.000 3.129 37 T HA 0.260 4.609 4.350 -0.001 0.000 0.251 37 T C 0.878 175.594 174.700 0.026 0.000 1.117 37 T CA -0.222 61.888 62.100 0.017 0.000 1.034 37 T CB 0.008 68.870 68.868 -0.011 0.000 0.968 37 T HN 0.412 nan 8.240 nan 0.000 0.526 38 A N 1.631 124.467 122.820 0.026 0.000 2.540 38 A HA 0.440 4.760 4.320 -0.001 0.000 0.239 38 A C 0.633 178.237 177.584 0.035 0.000 1.061 38 A CA -0.402 51.648 52.037 0.022 0.000 0.758 38 A CB -0.121 18.885 19.000 0.010 0.000 0.991 38 A HN 0.522 nan 8.150 nan 0.000 0.502 39 V N 3.625 123.556 119.914 0.029 0.000 2.599 39 V HA 0.419 4.539 4.120 -0.001 0.000 0.300 39 V C 1.450 177.566 176.094 0.037 0.000 1.034 39 V CA 1.875 64.196 62.300 0.035 0.000 1.115 39 V CB 0.246 32.085 31.823 0.027 0.000 0.934 39 V HN 2.351 nan 8.190 nan 0.000 0.485 40 G N 4.510 113.339 108.800 0.049 0.000 2.195 40 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.246 40 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.246 40 G C 0.603 175.541 174.900 0.063 0.000 0.984 40 G CA 0.074 45.204 45.100 0.050 0.000 0.633 40 G HN 2.068 nan 8.290 nan 0.000 0.525 41 A N 1.282 124.152 122.820 0.082 0.000 3.077 41 A HA 0.538 4.858 4.320 -0.001 0.000 0.255 41 A C 0.802 178.532 177.584 0.245 0.000 1.728 41 A CA 0.818 52.934 52.037 0.131 0.000 1.383 41 A CB -0.543 18.535 19.000 0.130 0.000 1.097 41 A HN 0.705 nan 8.150 nan 0.000 0.634 42 D N -0.300 120.223 120.400 0.204 0.000 2.539 42 D HA 0.537 5.176 4.640 -0.001 0.000 0.276 42 D C 1.269 177.727 176.300 0.263 0.000 1.206 42 D CA -0.068 54.054 54.000 0.204 0.000 1.081 42 D CB 0.401 41.283 40.800 0.137 0.000 1.142 42 D HN 0.052 nan 8.370 nan 0.000 0.595 43 A N -0.040 122.895 122.820 0.193 0.000 1.883 43 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 43 A C 2.199 179.714 177.584 -0.113 0.000 1.186 43 A CA 3.031 55.179 52.037 0.187 0.000 0.624 43 A CB -1.502 17.691 19.000 0.322 0.000 0.822 43 A HN 0.713 nan 8.150 nan 0.000 0.444 44 A N -0.376 122.229 122.820 -0.357 0.000 1.933 44 A HA 0.150 4.469 4.320 -0.001 0.000 0.218 44 A C 2.487 179.926 177.584 -0.241 0.000 1.175 44 A CA 2.153 53.780 52.037 -0.682 0.000 0.628 44 A CB -0.957 17.867 19.000 -0.294 0.000 0.814 44 A HN 1.103 nan 8.150 nan 0.000 0.444 45 A N -0.979 121.814 122.820 -0.046 0.000 1.898 45 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 45 A C 1.952 179.540 177.584 0.006 0.000 1.181 45 A CA 1.864 53.896 52.037 -0.008 0.000 0.620 45 A CB -0.814 18.190 19.000 0.007 0.000 0.819 45 A HN 0.644 nan 8.150 nan 0.000 0.442 46 H N -0.313 118.789 119.070 0.053 0.000 2.357 46 H HA 0.079 4.635 4.556 -0.001 0.000 0.301 46 H C 2.443 177.790 175.328 0.033 0.000 1.082 46 H CA 1.540 57.663 56.048 0.126 0.000 1.342 46 H CB -0.207 29.703 29.762 0.247 0.000 1.389 46 H HN 0.501 nan 8.280 nan 0.000 0.511 47 A N 0.724 123.637 122.820 0.154 0.000 1.948 47 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 47 A C 2.289 179.898 177.584 0.042 0.000 1.177 47 A CA 1.970 54.106 52.037 0.165 0.000 0.636 47 A CB -0.526 18.495 19.000 0.034 0.000 0.815 47 A HN 0.386 nan 8.150 nan 0.000 0.449 48 R N -2.145 118.359 120.500 0.006 0.000 2.062 48 R HA -0.144 4.196 4.340 -0.001 0.000 0.229 48 R C 2.134 178.424 176.300 -0.017 0.000 1.128 48 R CA 1.642 57.742 56.100 0.001 0.000 0.960 48 R CB -0.511 29.791 30.300 0.003 0.000 0.855 48 R HN 0.618 nan 8.270 nan 0.000 0.432 49 Y N 1.297 121.536 120.300 -0.102 0.000 2.128 49 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 49 Y C 1.752 177.573 175.900 -0.132 0.000 1.154 49 Y CA 1.735 59.767 58.100 -0.114 0.000 1.149 49 Y CB -0.369 38.002 38.460 -0.147 0.000 0.976 49 Y HN 0.055 nan 8.280 nan 0.000 0.505 50 L N 0.331 121.345 121.223 -0.348 0.000 2.187 50 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 50 L C 2.113 178.757 176.870 -0.376 0.000 1.100 50 L CA 1.502 56.046 54.840 -0.494 0.000 0.765 50 L CB -0.465 41.259 42.059 -0.557 0.000 0.904 50 L HN 0.220 nan 8.230 nan 0.000 0.437 51 K N -0.026 120.226 120.400 -0.246 0.000 2.487 51 K HA 0.020 4.339 4.320 -0.001 0.000 0.192 51 K C 0.133 176.629 176.600 -0.174 0.000 1.027 51 K CA -0.053 56.138 56.287 -0.161 0.000 1.054 51 K CB -0.206 32.250 32.500 -0.074 0.000 0.824 51 K HN 0.455 nan 8.250 nan 0.000 0.510 52 N N 2.041 120.586 118.700 -0.260 0.000 2.452 52 N HA -0.005 4.734 4.740 -0.001 0.000 0.266 52 N C -2.141 173.255 175.510 -0.189 0.000 1.175 52 N CA -1.331 51.590 53.050 -0.216 0.000 0.945 52 N CB 0.986 39.311 38.487 -0.271 0.000 1.063 52 N HN -0.154 nan 8.380 nan 0.000 0.472 53 P HA -0.213 nan 4.420 nan 0.000 0.220 53 P C 0.488 177.739 177.300 -0.082 0.000 1.144 53 P CA 1.140 64.187 63.100 -0.089 0.000 0.800 53 P CB 0.111 31.775 31.700 -0.060 0.000 0.772 54 D N -2.075 118.270 120.400 -0.092 0.000 2.350 54 D HA -0.030 4.609 4.640 -0.001 0.000 0.213 54 D C 0.263 176.521 176.300 -0.069 0.000 1.031 54 D CA 0.246 54.208 54.000 -0.062 0.000 0.861 54 D CB -0.529 40.248 40.800 -0.038 0.000 0.926 54 D HN 0.155 nan 8.370 nan 0.000 0.520 55 T N -0.691 113.775 114.554 -0.146 0.000 2.919 55 T HA 0.235 4.584 4.350 -0.001 0.000 0.302 55 T C 1.245 175.916 174.700 -0.047 0.000 1.031 55 T CA 0.107 62.120 62.100 -0.145 0.000 1.127 55 T CB 1.563 70.187 68.868 -0.406 0.000 0.952 55 T HN 0.098 nan 8.240 nan 0.000 0.540 56 T N -1.758 112.817 114.554 0.035 0.000 2.959 56 T HA 0.224 4.574 4.350 -0.001 0.000 0.254 56 T C 0.933 175.731 174.700 0.164 0.000 1.003 56 T CA 0.196 62.344 62.100 0.080 0.000 0.950 56 T CB -0.240 68.661 68.868 0.055 0.000 1.090 56 T HN 0.913 nan 8.240 nan 0.000 0.503 57 T N 1.657 116.320 114.554 0.182 0.000 2.902 57 T HA 0.699 5.048 4.350 -0.001 0.000 0.283 57 T C -0.317 174.476 174.700 0.155 0.000 1.009 57 T CA -0.498 61.768 62.100 0.278 0.000 1.051 57 T CB 1.651 70.750 68.868 0.386 0.000 0.999 57 T HN 0.527 nan 8.240 nan 0.000 0.474 58 S N 0.929 116.740 115.700 0.185 0.000 2.537 58 S HA 0.784 5.253 4.470 -0.001 0.000 0.271 58 S C -1.497 173.113 174.600 0.017 0.000 1.148 58 S CA -1.277 56.820 58.200 -0.172 0.000 0.868 58 S CB 0.839 63.876 63.200 -0.272 0.000 1.115 58 S HN 1.182 nan 8.310 nan 0.000 0.461 59 W N 0.073 121.225 121.300 -0.247 0.000 3.047 59 W HA 0.670 5.330 4.660 -0.001 0.000 0.341 59 W C 0.500 176.783 176.519 -0.393 0.000 1.225 59 W CA -1.048 56.042 57.345 -0.425 0.000 1.150 59 W CB 0.181 29.410 29.460 -0.384 0.000 1.470 59 W HN 0.653 nan 8.180 nan 0.000 0.578 60 H N -0.159 118.940 119.070 0.048 0.000 2.384 60 H HA 0.172 4.728 4.556 -0.001 0.000 0.300 60 H C -0.457 174.710 175.328 -0.267 0.000 1.057 60 H CA 1.046 56.966 56.048 -0.214 0.000 1.370 60 H CB 0.188 29.744 29.762 -0.344 0.000 1.417 60 H HN 0.136 nan 8.280 nan 0.000 0.527 61 F N 0.408 120.634 119.950 0.460 0.000 2.565 61 F HA 0.336 4.862 4.527 -0.001 0.000 0.313 61 F C -0.038 176.080 175.800 0.529 0.000 1.091 61 F CA -0.702 57.518 58.000 0.366 0.000 0.915 61 F CB 2.224 41.377 39.000 0.255 0.000 1.208 61 F HN -0.327 nan 8.300 nan 0.000 0.453 62 T N 2.902 117.873 114.554 0.696 0.000 2.812 62 T HA 0.653 5.002 4.350 -0.001 0.000 0.282 62 T C -0.990 173.945 174.700 0.393 0.000 0.990 62 T CA -0.605 61.845 62.100 0.583 0.000 0.960 62 T CB 1.521 70.817 68.868 0.713 0.000 0.948 62 T HN 0.267 nan 8.240 nan 0.000 0.438 63 V N 4.145 124.215 119.914 0.259 0.000 2.495 63 V HA 0.576 4.696 4.120 -0.001 0.000 0.298 63 V C -0.421 175.757 176.094 0.140 0.000 1.031 63 V CA -0.992 61.426 62.300 0.198 0.000 0.871 63 V CB 1.729 33.644 31.823 0.153 0.000 0.988 63 V HN 1.026 nan 8.190 nan 0.000 0.432 64 D N 1.877 122.364 120.400 0.144 0.000 2.654 64 D HA 0.310 4.950 4.640 -0.001 0.000 0.255 64 D C 0.670 177.019 176.300 0.082 0.000 1.101 64 D CA -0.492 53.576 54.000 0.114 0.000 1.116 64 D CB 0.629 41.512 40.800 0.137 0.000 1.348 64 D HN 0.450 nan 8.370 nan 0.000 0.609 65 D N -1.500 118.943 120.400 0.071 0.000 2.378 65 D HA -0.090 4.549 4.640 -0.001 0.000 0.222 65 D C 0.827 177.152 176.300 0.041 0.000 0.980 65 D CA 0.909 54.936 54.000 0.045 0.000 0.907 65 D CB -0.297 40.533 40.800 0.050 0.000 0.899 65 D HN 0.359 nan 8.370 nan 0.000 0.527 66 T N -0.521 114.071 114.554 0.063 0.000 3.111 66 T HA 0.095 4.445 4.350 -0.001 0.000 0.236 66 T C 0.795 175.530 174.700 0.057 0.000 0.984 66 T CA 0.387 62.520 62.100 0.055 0.000 1.195 66 T CB 0.736 69.647 68.868 0.073 0.000 0.929 66 T HN 0.463 nan 8.240 nan 0.000 0.431 67 E N -0.049 120.217 120.200 0.110 0.000 2.446 67 E HA 0.693 5.042 4.350 -0.001 0.000 0.269 67 E C -1.551 175.164 176.600 0.192 0.000 0.977 67 E CA -1.016 55.457 56.400 0.121 0.000 0.854 67 E CB 1.533 31.309 29.700 0.127 0.000 1.545 67 E HN 0.115 nan 8.360 nan 0.000 0.448 68 I N 0.318 120.999 120.570 0.185 0.000 2.647 68 I HA 0.401 4.571 4.170 -0.001 0.000 0.295 68 I C -1.525 174.730 176.117 0.230 0.000 1.078 68 I CA -0.952 60.500 61.300 0.253 0.000 1.048 68 I CB 1.703 39.827 38.000 0.207 0.000 1.239 68 I HN 0.461 nan 8.210 nan 0.000 0.421 69 Y N 3.463 123.876 120.300 0.188 0.000 2.409 69 Y HA 0.407 4.957 4.550 -0.000 0.000 0.343 69 Y C -0.178 175.668 175.900 -0.090 0.000 0.973 69 Y CA -0.497 57.637 58.100 0.057 0.000 1.064 69 Y CB 2.069 40.549 38.460 0.032 0.000 1.207 69 Y HN 0.431 nan 8.280 nan 0.000 0.452 70 Q N 2.990 122.782 119.800 -0.013 0.000 2.333 70 Q HA 0.278 4.618 4.340 -0.001 0.000 0.265 70 Q C -0.383 175.524 176.000 -0.154 0.000 0.989 70 Q CA -0.493 55.212 55.803 -0.163 0.000 0.842 70 Q CB 0.714 29.492 28.738 0.066 0.000 1.262 70 Q HN 0.872 nan 8.270 nan 0.000 0.451 71 H N 2.972 122.050 119.070 0.014 0.000 2.648 71 H HA 0.217 4.772 4.556 -0.001 0.000 0.265 71 H C -0.326 174.841 175.328 -0.268 0.000 0.961 71 H CA 0.123 56.150 56.048 -0.036 0.000 1.185 71 H CB 1.083 30.693 29.762 -0.253 0.000 1.449 71 H HN 0.293 nan 8.280 nan 0.000 0.523 72 L N 1.741 122.693 121.223 -0.452 0.000 2.424 72 L HA 0.399 4.739 4.340 -0.001 0.000 0.258 72 L C -2.438 173.865 176.870 -0.945 0.000 0.995 72 L CA -2.425 51.953 54.840 -0.770 0.000 0.821 72 L CB 2.824 44.580 42.059 -0.505 0.000 1.383 72 L HN -0.163 nan 8.230 nan 0.000 0.410 73 P HA 0.214 nan 4.420 nan 0.000 0.278 73 P C 0.680 177.840 177.300 -0.233 0.000 1.238 73 P CA -0.306 62.469 63.100 -0.542 0.000 0.794 73 P CB 0.901 32.384 31.700 -0.362 0.000 0.955 74 L N 1.641 122.777 121.223 -0.145 0.000 2.633 74 L HA -0.102 4.237 4.340 -0.001 0.000 0.235 74 L C 1.800 178.564 176.870 -0.177 0.000 1.163 74 L CA 0.845 55.557 54.840 -0.213 0.000 0.859 74 L CB -0.969 40.997 42.059 -0.155 0.000 0.973 74 L HN 0.514 nan 8.230 nan 0.000 0.451 75 N N -0.651 117.991 118.700 -0.097 0.000 2.280 75 N HA 0.011 4.751 4.740 -0.001 0.000 0.192 75 N C 0.148 175.622 175.510 -0.060 0.000 1.109 75 N CA 0.031 53.045 53.050 -0.060 0.000 0.855 75 N CB 0.477 38.952 38.487 -0.021 0.000 0.974 75 N HN 0.378 nan 8.380 nan 0.000 0.482 76 E N 0.511 120.667 120.200 -0.073 0.000 2.299 76 E HA 0.215 4.565 4.350 -0.001 0.000 0.265 76 E C -0.565 176.052 176.600 0.028 0.000 0.911 76 E CA -0.950 55.412 56.400 -0.063 0.000 0.789 76 E CB 1.596 31.212 29.700 -0.140 0.000 1.246 76 E HN 0.289 nan 8.360 nan 0.000 0.427 77 N N 0.250 118.927 118.700 -0.037 0.000 2.458 77 N HA 0.431 5.170 4.740 -0.001 0.000 0.271 77 N C -0.372 175.007 175.510 -0.218 0.000 1.210 77 N CA -0.430 52.602 53.050 -0.030 0.000 0.978 77 N CB 1.538 39.944 38.487 -0.135 0.000 1.206 77 N HN 0.457 nan 8.380 nan 0.000 0.536 78 G N -1.474 107.221 108.800 -0.175 0.000 2.730 78 G HA2 0.543 4.503 3.960 -0.001 0.000 0.289 78 G HA3 0.543 4.503 3.960 -0.001 0.000 0.289 78 G C -1.856 172.976 174.900 -0.115 0.000 1.341 78 G CA -1.036 43.911 45.100 -0.256 0.000 0.932 78 G HN 0.599 nan 8.290 nan 0.000 0.481 79 W N 0.955 122.329 121.300 0.123 0.000 2.299 79 W HA 0.488 5.148 4.660 -0.000 0.000 0.319 79 W C 0.573 177.177 176.519 0.141 0.000 1.008 79 W CA -0.525 56.855 57.345 0.058 0.000 1.384 79 W CB 0.890 30.376 29.460 0.044 0.000 1.220 79 W HN 0.981 nan 8.180 nan 0.000 0.402 80 H N -0.701 118.535 119.070 0.278 0.000 3.640 80 H HA 0.286 4.841 4.556 -0.001 0.000 0.240 80 H C 1.577 176.906 175.328 0.003 0.000 1.003 80 H CA 0.355 56.484 56.048 0.135 0.000 1.082 80 H CB -0.284 29.521 29.762 0.072 0.000 1.327 80 H HN 0.230 nan 8.280 nan 0.000 0.692 81 A N 1.471 124.002 122.820 -0.481 0.000 2.067 81 A HA 0.390 4.710 4.320 -0.001 0.000 0.217 81 A C 2.255 179.894 177.584 0.092 0.000 1.156 81 A CA 1.048 52.925 52.037 -0.266 0.000 0.683 81 A CB -1.076 17.652 19.000 -0.453 0.000 0.808 81 A HN 1.181 nan 8.150 nan 0.000 0.455 82 G N 0.376 109.219 108.800 0.071 0.000 2.160 82 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 82 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 82 G C 0.021 174.963 174.900 0.070 0.000 1.008 82 G CA 0.704 45.882 45.100 0.129 0.000 0.724 82 G HN 0.910 nan 8.290 nan 0.000 0.514 83 D N -0.551 119.856 120.400 0.011 0.000 2.670 83 D HA 0.446 5.085 4.640 -0.001 0.000 0.255 83 D C 1.529 177.801 176.300 -0.047 0.000 1.286 83 D CA 0.411 54.407 54.000 -0.006 0.000 0.830 83 D CB -0.312 40.493 40.800 0.009 0.000 1.065 83 D HN 1.425 nan 8.370 nan 0.000 0.486 84 G N 2.351 111.111 108.800 -0.065 0.000 2.634 84 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.318 84 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.318 84 G C 0.561 175.451 174.900 -0.017 0.000 1.207 84 G CA 0.375 45.417 45.100 -0.096 0.000 0.987 84 G HN 0.465 nan 8.290 nan 0.000 0.547 85 N N 1.828 120.516 118.700 -0.021 0.000 2.279 85 N HA 0.430 5.170 4.740 -0.001 0.000 0.226 85 N C 1.031 176.510 175.510 -0.052 0.000 1.126 85 N CA 0.141 53.192 53.050 0.002 0.000 0.846 85 N CB 0.366 38.831 38.487 -0.037 0.000 1.050 85 N HN 0.746 nan 8.380 nan 0.000 0.502 86 G N -0.671 108.077 108.800 -0.086 0.000 2.621 86 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.271 86 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.271 86 G C 0.781 175.524 174.900 -0.262 0.000 1.236 86 G CA -0.418 44.602 45.100 -0.133 0.000 0.958 86 G HN 0.084 nan 8.290 nan 0.000 0.512 87 S N -0.287 115.213 115.700 -0.333 0.000 2.440 87 S HA -0.122 4.347 4.470 -0.001 0.000 0.238 87 S C 2.433 176.464 174.600 -0.949 0.000 1.010 87 S CA 1.308 59.239 58.200 -0.449 0.000 0.972 87 S CB -0.330 62.724 63.200 -0.243 0.000 0.774 87 S HN 0.810 nan 8.310 nan 0.000 0.501 88 G N 2.355 110.201 108.800 -1.591 0.000 2.414 88 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.215 88 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.215 88 G C 1.395 175.842 174.900 -0.754 0.000 1.188 88 G CA 0.560 44.555 45.100 -1.842 0.000 0.783 88 G HN 0.448 nan 8.290 nan 0.000 0.537 89 N N 0.069 118.481 118.700 -0.481 0.000 2.333 89 N HA 0.002 4.741 4.740 -0.001 0.000 0.178 89 N C 2.069 177.513 175.510 -0.110 0.000 1.018 89 N CA 0.431 53.348 53.050 -0.221 0.000 0.882 89 N CB -0.010 38.550 38.487 0.121 0.000 0.984 89 N HN 0.116 nan 8.380 nan 0.000 0.434 90 R N 0.142 120.568 120.500 -0.123 0.000 2.312 90 R HA 0.293 4.633 4.340 -0.001 0.000 0.205 90 R C 0.357 176.633 176.300 -0.040 0.000 0.904 90 R CA 0.063 56.117 56.100 -0.076 0.000 1.052 90 R CB 0.467 30.720 30.300 -0.080 0.000 1.014 90 R HN 0.045 nan 8.270 nan 0.000 0.503 91 A N 0.668 123.466 122.820 -0.036 0.000 2.573 91 A HA 0.255 4.574 4.320 -0.001 0.000 0.269 91 A C -0.121 177.564 177.584 0.168 0.000 0.901 91 A CA -0.226 51.852 52.037 0.069 0.000 1.066 91 A CB 0.232 19.318 19.000 0.144 0.000 1.221 91 A HN 0.111 nan 8.150 nan 0.000 0.483 92 S N -0.436 115.342 115.700 0.131 0.000 2.556 92 S HA 0.772 5.241 4.470 -0.001 0.000 0.271 92 S C -0.909 173.817 174.600 0.211 0.000 1.135 92 S CA -0.618 57.725 58.200 0.238 0.000 0.858 92 S CB 1.125 64.531 63.200 0.344 0.000 1.114 92 S HN 0.277 nan 8.310 nan 0.000 0.468 93 I N 2.321 122.980 120.570 0.148 0.000 2.325 93 I HA 0.441 4.611 4.170 -0.001 0.000 0.291 93 I C 0.976 177.284 176.117 0.318 0.000 1.019 93 I CA -0.499 60.822 61.300 0.035 0.000 1.302 93 I CB 1.100 39.072 38.000 -0.048 0.000 1.401 93 I HN 0.899 nan 8.210 nan 0.000 0.485 94 G N 7.600 116.639 108.800 0.398 0.000 2.339 94 G HA2 0.637 4.596 3.960 -0.001 0.000 0.287 94 G HA3 0.637 4.596 3.960 -0.001 0.000 0.287 94 G C -0.535 174.550 174.900 0.307 0.000 1.163 94 G CA -0.353 44.781 45.100 0.056 0.000 0.872 94 G HN 0.525 nan 8.290 nan 0.000 0.464 95 I N 1.779 122.563 120.570 0.357 0.000 2.436 95 I HA 0.307 4.476 4.170 -0.001 0.000 0.289 95 I C -0.528 175.708 176.117 0.198 0.000 1.010 95 I CA -0.768 60.745 61.300 0.354 0.000 1.098 95 I CB 2.277 40.480 38.000 0.338 0.000 1.266 95 I HN 0.257 nan 8.210 nan 0.000 0.434 96 E N 6.589 126.821 120.200 0.054 0.000 2.179 96 E HA 0.567 4.917 4.350 -0.001 0.000 0.275 96 E C -0.878 175.737 176.600 0.024 0.000 0.945 96 E CA -0.621 55.690 56.400 -0.147 0.000 0.792 96 E CB 2.844 32.194 29.700 -0.584 0.000 1.125 96 E HN 0.453 nan 8.360 nan 0.000 0.397 97 I N 2.603 123.189 120.570 0.028 0.000 2.362 97 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 97 I C 0.081 176.258 176.117 0.099 0.000 0.994 97 I CA -0.755 60.582 61.300 0.062 0.000 1.158 97 I CB 1.323 39.343 38.000 0.033 0.000 1.315 97 I HN 0.322 nan 8.210 nan 0.000 0.451 98 C N 4.481 123.834 119.300 0.089 0.000 2.657 98 C HA 0.110 4.569 4.460 -0.001 0.000 0.404 98 C C 1.375 176.527 174.990 0.269 0.000 1.291 98 C CA -0.240 58.849 59.018 0.118 0.000 2.218 98 C CB -0.091 27.710 27.740 0.101 0.000 2.687 98 C HN 0.775 nan 8.230 nan 0.000 0.634 99 E N 0.569 120.890 120.200 0.202 0.000 2.758 99 E HA 0.030 4.379 4.350 -0.001 0.000 0.215 99 E C -0.223 176.447 176.600 0.116 0.000 0.985 99 E CA -0.221 56.281 56.400 0.170 0.000 1.102 99 E CB 0.058 29.772 29.700 0.023 0.000 1.042 99 E HN 0.750 nan 8.360 nan 0.000 0.480 100 N N 1.021 119.800 118.700 0.132 0.000 2.356 100 N HA -0.092 4.647 4.740 -0.001 0.000 0.252 100 N C 0.931 176.491 175.510 0.084 0.000 1.241 100 N CA 0.619 53.731 53.050 0.103 0.000 0.861 100 N CB 1.229 39.784 38.487 0.113 0.000 1.075 100 N HN -0.010 nan 8.380 nan 0.000 0.461 101 A N 2.319 125.174 122.820 0.059 0.000 1.940 101 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 101 A C 1.460 179.077 177.584 0.054 0.000 1.176 101 A CA 1.782 53.847 52.037 0.047 0.000 0.631 101 A CB -0.527 18.492 19.000 0.032 0.000 0.814 101 A HN 0.874 nan 8.150 nan 0.000 0.446 102 D N -0.698 119.736 120.400 0.057 0.000 2.352 102 D HA 0.181 4.820 4.640 -0.001 0.000 0.232 102 D C 0.762 177.101 176.300 0.065 0.000 1.055 102 D CA 0.814 54.847 54.000 0.055 0.000 0.891 102 D CB -0.443 40.387 40.800 0.050 0.000 0.897 102 D HN 0.337 nan 8.370 nan 0.000 0.529 103 G N -0.330 108.519 108.800 0.081 0.000 2.600 103 G HA2 0.386 4.345 3.960 -0.001 0.000 0.303 103 G HA3 0.386 4.345 3.960 -0.001 0.000 0.303 103 G C -1.615 173.349 174.900 0.106 0.000 1.253 103 G CA -0.779 44.377 45.100 0.092 0.000 0.974 103 G HN 0.027 nan 8.290 nan 0.000 0.483 104 D N -0.289 120.172 120.400 0.101 0.000 2.329 104 D HA 0.320 4.960 4.640 -0.001 0.000 0.232 104 D C 0.665 177.054 176.300 0.149 0.000 1.088 104 D CA -0.720 53.349 54.000 0.115 0.000 0.835 104 D CB 0.950 41.794 40.800 0.074 0.000 1.078 104 D HN 0.064 nan 8.370 nan 0.000 0.495 105 F N 4.225 124.198 119.950 0.039 0.000 2.134 105 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 105 F C 2.120 177.951 175.800 0.052 0.000 1.097 105 F CA 1.666 59.692 58.000 0.043 0.000 1.264 105 F CB -0.267 38.753 39.000 0.033 0.000 1.001 105 F HN 0.531 nan 8.300 nan 0.000 0.479 106 A N -0.176 122.711 122.820 0.113 0.000 1.917 106 A HA -0.300 4.020 4.320 -0.001 0.000 0.219 106 A C 2.276 179.835 177.584 -0.041 0.000 1.182 106 A CA 2.144 54.198 52.037 0.027 0.000 0.633 106 A CB -0.858 18.188 19.000 0.076 0.000 0.819 106 A HN 0.450 nan 8.150 nan 0.000 0.448 107 K N -0.759 119.631 120.400 -0.017 0.000 2.228 107 K HA 0.116 4.435 4.320 -0.001 0.000 0.202 107 K C 1.976 178.550 176.600 -0.043 0.000 1.051 107 K CA 0.870 57.145 56.287 -0.020 0.000 0.960 107 K CB -0.213 32.289 32.500 0.003 0.000 0.743 107 K HN 0.397 nan 8.250 nan 0.000 0.458 108 A N -0.043 122.721 122.820 -0.093 0.000 1.970 108 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 108 A C 2.020 179.512 177.584 -0.154 0.000 1.170 108 A CA 1.609 53.583 52.037 -0.104 0.000 0.645 108 A CB -0.570 18.356 19.000 -0.122 0.000 0.816 108 A HN 0.295 nan 8.150 nan 0.000 0.447 109 T N 0.199 114.583 114.554 -0.285 0.000 2.821 109 T HA 0.048 4.398 4.350 -0.001 0.000 0.267 109 T C 2.198 176.915 174.700 0.028 0.000 1.046 109 T CA 1.294 63.294 62.100 -0.167 0.000 1.139 109 T CB -0.298 68.430 68.868 -0.232 0.000 0.871 109 T HN 0.551 nan 8.240 nan 0.000 0.454 110 A N 2.477 125.294 122.820 -0.005 0.000 1.898 110 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 110 A C 2.238 179.863 177.584 0.069 0.000 1.181 110 A CA 1.343 53.394 52.037 0.023 0.000 0.620 110 A CB -0.529 18.471 19.000 -0.000 0.000 0.819 110 A HN 0.382 nan 8.150 nan 0.000 0.442 111 N N 0.607 119.345 118.700 0.064 0.000 2.188 111 N HA -0.094 4.645 4.740 -0.001 0.000 0.184 111 N C 1.857 177.493 175.510 0.210 0.000 1.018 111 N CA 1.503 54.633 53.050 0.133 0.000 0.858 111 N CB -0.573 37.964 38.487 0.083 0.000 0.989 111 N HN 0.476 nan 8.380 nan 0.000 0.426 112 A N 1.328 124.232 122.820 0.141 0.000 1.898 112 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 112 A C 2.163 179.818 177.584 0.118 0.000 1.181 112 A CA 1.195 53.322 52.037 0.150 0.000 0.620 112 A CB -0.543 18.569 19.000 0.188 0.000 0.819 112 A HN 0.324 nan 8.150 nan 0.000 0.442 113 Q N -2.008 117.842 119.800 0.083 0.000 2.124 113 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 113 Q C 1.883 177.869 176.000 -0.024 0.000 0.977 113 Q CA 1.610 57.368 55.803 -0.075 0.000 0.850 113 Q CB -0.275 28.366 28.738 -0.163 0.000 0.901 113 Q HN 0.910 nan 8.270 nan 0.000 0.429 114 W N 1.347 122.593 121.300 -0.090 0.000 2.354 114 W HA -0.219 4.440 4.660 -0.002 0.000 0.315 114 W C 1.797 178.263 176.519 -0.089 0.000 1.206 114 W CA 1.155 58.449 57.345 -0.084 0.000 1.290 114 W CB -0.568 28.850 29.460 -0.070 0.000 1.152 114 W HN 0.147 nan 8.180 nan 0.000 0.489 115 L N 1.273 122.328 121.223 -0.280 0.000 2.013 115 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 115 L C 2.337 178.935 176.870 -0.454 0.000 1.073 115 L CA 2.285 56.764 54.840 -0.601 0.000 0.753 115 L CB -1.075 40.797 42.059 -0.312 0.000 0.890 115 L HN 0.193 nan 8.230 nan 0.000 0.432 116 I N -0.668 119.761 120.570 -0.235 0.000 2.226 116 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 116 I C 2.594 178.597 176.117 -0.189 0.000 1.100 116 I CA 1.455 62.667 61.300 -0.147 0.000 1.374 116 I CB -0.487 37.472 38.000 -0.069 0.000 1.057 116 I HN 0.341 nan 8.210 nan 0.000 0.413 117 K N 0.709 120.962 120.400 -0.244 0.000 2.057 117 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 117 K C 2.058 178.502 176.600 -0.259 0.000 1.049 117 K CA 2.018 58.172 56.287 -0.221 0.000 0.931 117 K CB -0.083 32.298 32.500 -0.197 0.000 0.714 117 K HN 0.264 nan 8.250 nan 0.000 0.440 118 T N 1.965 116.260 114.554 -0.432 0.000 2.708 118 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 118 T C 1.756 176.308 174.700 -0.247 0.000 1.037 118 T CA 0.929 62.778 62.100 -0.418 0.000 1.146 118 T CB -0.136 68.294 68.868 -0.730 0.000 0.865 118 T HN 0.052 nan 8.240 nan 0.000 0.435 119 L N 0.760 121.864 121.223 -0.197 0.000 2.042 119 L HA 0.029 4.368 4.340 -0.001 0.000 0.210 119 L C 2.479 179.385 176.870 0.060 0.000 1.076 119 L CA 1.607 56.462 54.840 0.025 0.000 0.749 119 L CB -0.947 41.133 42.059 0.035 0.000 0.893 119 L HN 0.305 nan 8.230 nan 0.000 0.432 120 M N -1.653 117.932 119.600 -0.026 0.000 2.108 120 M HA -0.235 4.244 4.480 -0.001 0.000 0.261 120 M C 2.228 178.503 176.300 -0.041 0.000 1.066 120 M CA 2.030 57.318 55.300 -0.020 0.000 1.107 120 M CB -0.449 32.119 32.600 -0.053 0.000 1.356 120 M HN 0.309 nan 8.290 nan 0.000 0.406 121 A N -0.390 122.380 122.820 -0.083 0.000 1.930 121 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 121 A C 1.871 179.375 177.584 -0.133 0.000 1.176 121 A CA 1.235 53.215 52.037 -0.095 0.000 0.632 121 A CB -0.487 18.453 19.000 -0.101 0.000 0.819 121 A HN 0.481 nan 8.150 nan 0.000 0.445 122 E N -1.032 119.047 120.200 -0.201 0.000 2.418 122 E HA -0.079 4.271 4.350 -0.001 0.000 0.197 122 E C 0.422 176.639 176.600 -0.638 0.000 1.026 122 E CA 0.629 56.797 56.400 -0.386 0.000 0.862 122 E CB 0.015 29.450 29.700 -0.441 0.000 0.799 122 E HN 0.701 nan 8.360 nan 0.000 0.518 123 H N -0.937 118.110 119.070 -0.039 0.000 3.052 123 H HA 0.118 4.674 4.556 -0.001 0.000 0.257 123 H C -0.149 175.157 175.328 -0.037 0.000 1.193 123 H CA -0.217 55.812 56.048 -0.031 0.000 1.072 123 H CB 0.323 30.071 29.762 -0.023 0.000 1.685 123 H HN 0.045 nan 8.280 nan 0.000 0.630 124 N N 1.496 120.199 118.700 0.006 0.000 2.688 124 N HA -0.184 4.556 4.740 -0.001 0.000 0.258 124 N C -1.059 174.448 175.510 -0.005 0.000 1.016 124 N CA 0.261 53.305 53.050 -0.010 0.000 0.747 124 N CB -1.428 37.050 38.487 -0.016 0.000 0.895 124 N HN 0.422 nan 8.380 nan 0.000 0.543 125 I N 0.544 121.116 120.570 0.003 0.000 2.404 125 I HA 0.242 4.411 4.170 -0.001 0.000 0.293 125 I C 0.763 176.867 176.117 -0.023 0.000 0.992 125 I CA -0.920 60.371 61.300 -0.015 0.000 1.149 125 I CB 1.663 39.672 38.000 0.015 0.000 1.315 125 I HN 0.369 nan 8.210 nan 0.000 0.446 126 S N 5.383 121.061 115.700 -0.036 0.000 2.592 126 S HA 0.161 4.630 4.470 -0.001 0.000 0.271 126 S C 0.846 175.437 174.600 -0.015 0.000 1.326 126 S CA -0.653 57.530 58.200 -0.028 0.000 1.024 126 S CB 1.409 64.591 63.200 -0.028 0.000 0.921 126 S HN 0.637 nan 8.310 nan 0.000 0.527 127 L N 2.267 123.474 121.223 -0.026 0.000 2.127 127 L HA 0.033 4.372 4.340 -0.001 0.000 0.211 127 L C 2.509 179.379 176.870 -0.001 0.000 1.089 127 L CA 2.233 57.054 54.840 -0.032 0.000 0.757 127 L CB -1.177 40.844 42.059 -0.062 0.000 0.899 127 L HN 0.952 nan 8.230 nan 0.000 0.434 128 A N -0.886 121.937 122.820 0.005 0.000 2.015 128 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 128 A C 1.751 179.365 177.584 0.050 0.000 1.163 128 A CA 1.507 53.556 52.037 0.021 0.000 0.646 128 A CB -0.606 18.401 19.000 0.012 0.000 0.806 128 A HN 0.555 nan 8.150 nan 0.000 0.448 129 N N -0.405 118.336 118.700 0.069 0.000 2.370 129 N HA 0.135 4.874 4.740 -0.001 0.000 0.198 129 N C -0.566 175.099 175.510 0.257 0.000 1.156 129 N CA 0.185 53.336 53.050 0.169 0.000 0.839 129 N CB 0.424 38.897 38.487 -0.023 0.000 0.989 129 N HN 0.148 nan 8.380 nan 0.000 0.468 130 V N 1.948 121.980 119.914 0.198 0.000 2.320 130 V HA 0.275 4.394 4.120 -0.001 0.000 0.265 130 V C 0.237 176.577 176.094 0.411 0.000 1.048 130 V CA -0.684 61.783 62.300 0.279 0.000 0.865 130 V CB 0.645 32.575 31.823 0.180 0.000 1.043 130 V HN -0.014 nan 8.190 nan 0.000 0.474 131 V N 4.350 124.468 119.914 0.341 0.000 3.103 131 V HA 0.835 4.955 4.120 -0.001 0.000 0.318 131 V C -2.677 173.385 176.094 -0.053 0.000 1.114 131 V CA -2.560 59.797 62.300 0.095 0.000 1.020 131 V CB 2.547 34.129 31.823 -0.402 0.000 1.085 131 V HN 0.569 nan 8.190 nan 0.000 0.446 132 P HA 0.287 nan 4.420 nan 0.000 0.285 132 P C 0.475 177.619 177.300 -0.260 0.000 1.269 132 P CA -0.167 62.528 63.100 -0.674 0.000 0.844 132 P CB 1.133 32.095 31.700 -1.230 0.000 1.094 133 H N 1.679 120.559 119.070 -0.316 0.000 2.357 133 H HA -0.216 4.339 4.556 -0.001 0.000 0.296 133 H C 1.992 177.270 175.328 -0.084 0.000 1.108 133 H CA 1.808 57.764 56.048 -0.153 0.000 1.273 133 H CB 0.264 29.864 29.762 -0.270 0.000 1.367 133 H HN 0.345 nan 8.280 nan 0.000 0.498 134 K N -0.151 120.166 120.400 -0.139 0.000 2.089 134 K HA -0.290 4.029 4.320 -0.001 0.000 0.210 134 K C 2.097 178.600 176.600 -0.162 0.000 1.048 134 K CA 1.834 58.002 56.287 -0.199 0.000 0.926 134 K CB -0.420 31.939 32.500 -0.235 0.000 0.714 134 K HN 0.366 nan 8.250 nan 0.000 0.448 135 Y N -0.229 119.840 120.300 -0.385 0.000 2.151 135 Y HA -0.270 4.280 4.550 -0.001 0.000 0.284 135 Y C 1.399 177.028 175.900 -0.452 0.000 1.166 135 Y CA 2.115 59.907 58.100 -0.512 0.000 1.163 135 Y CB -0.394 37.589 38.460 -0.794 0.000 0.974 135 Y HN 0.201 nan 8.280 nan 0.000 0.511 136 W N -1.073 120.187 121.300 -0.066 0.000 2.523 136 W HA 0.024 4.683 4.660 -0.001 0.000 0.278 136 W C 2.340 178.804 176.519 -0.092 0.000 1.236 136 W CA 0.969 58.243 57.345 -0.119 0.000 1.306 136 W CB -0.242 29.225 29.460 0.012 0.000 1.101 136 W HN 0.173 nan 8.180 nan 0.000 0.577 137 S N -2.011 113.773 115.700 0.140 0.000 2.728 137 S HA 0.420 4.890 4.470 -0.001 0.000 0.257 137 S C 1.442 176.003 174.600 -0.066 0.000 1.060 137 S CA 0.304 58.533 58.200 0.047 0.000 1.126 137 S CB 0.333 63.597 63.200 0.107 0.000 1.099 137 S HN 0.417 nan 8.310 nan 0.000 0.617 138 G N 1.991 110.722 108.800 -0.115 0.000 2.184 138 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.264 138 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.264 138 G C -0.045 174.763 174.900 -0.153 0.000 0.975 138 G CA 0.571 45.593 45.100 -0.130 0.000 0.642 138 G HN 0.804 nan 8.290 nan 0.000 0.536 139 K N 0.760 121.025 120.400 -0.225 0.000 2.237 139 K HA 0.331 4.650 4.320 -0.001 0.000 0.270 139 K C 0.170 176.630 176.600 -0.234 0.000 1.015 139 K CA -0.439 55.699 56.287 -0.249 0.000 0.949 139 K CB 0.292 32.557 32.500 -0.390 0.000 0.976 139 K HN 0.013 nan 8.250 nan 0.000 0.472 140 E N 3.108 123.213 120.200 -0.159 0.000 1.842 140 E HA 0.046 4.395 4.350 -0.001 0.000 0.278 140 E C -0.796 175.734 176.600 -0.115 0.000 1.171 140 E CA 0.054 56.380 56.400 -0.125 0.000 1.127 140 E CB -0.435 29.215 29.700 -0.083 0.000 1.100 140 E HN 0.448 nan 8.360 nan 0.000 0.456 141 C N 3.454 122.666 119.300 -0.147 0.000 2.891 141 C HA 0.418 4.878 4.460 -0.001 0.000 0.342 141 C C -2.746 172.169 174.990 -0.124 0.000 1.126 141 C CA -2.002 56.968 59.018 -0.080 0.000 1.322 141 C CB 1.959 29.701 27.740 0.004 0.000 1.763 141 C HN 0.317 nan 8.230 nan 0.000 0.491 142 P HA 0.191 nan 4.420 nan 0.000 0.275 142 P C 0.603 177.893 177.300 -0.015 0.000 1.276 142 P CA 0.116 63.206 63.100 -0.017 0.000 0.782 142 P CB 0.402 32.110 31.700 0.013 0.000 0.851 143 R N 4.169 124.658 120.500 -0.018 0.000 2.139 143 R HA -0.150 4.189 4.340 -0.001 0.000 0.243 143 R C 0.994 177.275 176.300 -0.030 0.000 1.145 143 R CA 1.388 57.468 56.100 -0.033 0.000 0.976 143 R CB -0.655 29.619 30.300 -0.043 0.000 0.866 143 R HN 0.327 nan 8.270 nan 0.000 0.449 144 K N 0.016 120.401 120.400 -0.024 0.000 2.404 144 K HA 0.156 4.476 4.320 -0.001 0.000 0.194 144 K C 0.967 177.617 176.600 0.083 0.000 1.023 144 K CA -0.024 56.240 56.287 -0.039 0.000 1.094 144 K CB 0.512 32.854 32.500 -0.264 0.000 0.841 144 K HN 0.156 nan 8.250 nan 0.000 0.523 145 L N 0.128 121.411 121.223 0.099 0.000 2.781 145 L HA 0.155 4.494 4.340 -0.001 0.000 0.245 145 L C 1.706 178.710 176.870 0.223 0.000 1.118 145 L CA 0.612 55.536 54.840 0.139 0.000 0.918 145 L CB -0.505 41.568 42.059 0.024 0.000 1.246 145 L HN 0.116 nan 8.230 nan 0.000 0.526 146 L N 0.115 121.413 121.223 0.125 0.000 2.012 146 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 146 L C 1.952 178.901 176.870 0.132 0.000 1.073 146 L CA 1.468 56.363 54.840 0.092 0.000 0.748 146 L CB -0.380 41.669 42.059 -0.017 0.000 0.891 146 L HN 0.256 nan 8.230 nan 0.000 0.431 147 D N -0.766 119.691 120.400 0.094 0.000 2.310 147 D HA -0.097 4.542 4.640 -0.001 0.000 0.212 147 D C 1.533 177.904 176.300 0.117 0.000 0.965 147 D CA 1.649 55.700 54.000 0.086 0.000 0.879 147 D CB 0.061 40.893 40.800 0.053 0.000 0.921 147 D HN 0.454 nan 8.370 nan 0.000 0.510 148 T N -4.067 110.583 114.554 0.160 0.000 3.288 148 T HA 0.008 4.358 4.350 -0.001 0.000 0.293 148 T C 1.365 176.197 174.700 0.221 0.000 1.008 148 T CA -0.710 61.486 62.100 0.159 0.000 0.929 148 T CB -0.559 68.388 68.868 0.131 0.000 1.152 148 T HN 0.193 nan 8.240 nan 0.000 0.517 149 W N 2.649 124.000 121.300 0.085 0.000 2.302 149 W HA -0.266 4.393 4.660 -0.001 0.000 0.320 149 W C 0.737 177.355 176.519 0.164 0.000 1.241 149 W CA 1.835 59.257 57.345 0.129 0.000 1.264 149 W CB -0.203 29.298 29.460 0.070 0.000 1.154 149 W HN 0.277 nan 8.180 nan 0.000 0.483 150 D N -0.148 120.301 120.400 0.081 0.000 2.149 150 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 150 D C 2.348 178.591 176.300 -0.095 0.000 0.990 150 D CA 1.892 55.863 54.000 -0.049 0.000 0.839 150 D CB -0.594 40.233 40.800 0.046 0.000 0.948 150 D HN 0.065 nan 8.370 nan 0.000 0.460 151 S N -0.109 115.581 115.700 -0.016 0.000 2.387 151 S HA -0.095 4.375 4.470 -0.001 0.000 0.226 151 S C 1.640 176.212 174.600 -0.047 0.000 1.026 151 S CA 0.187 58.376 58.200 -0.017 0.000 0.972 151 S CB -0.256 62.966 63.200 0.037 0.000 0.814 151 S HN 0.288 nan 8.310 nan 0.000 0.477 152 F N 2.741 122.569 119.950 -0.204 0.000 2.102 152 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 152 F C 1.936 177.521 175.800 -0.358 0.000 1.105 152 F CA 1.453 59.295 58.000 -0.263 0.000 1.239 152 F CB -0.319 38.489 39.000 -0.320 0.000 0.991 152 F HN 0.015 nan 8.300 nan 0.000 0.474 153 K N 0.212 120.225 120.400 -0.646 0.000 2.057 153 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 153 K C 2.308 178.653 176.600 -0.425 0.000 1.050 153 K CA 1.123 57.010 56.287 -0.666 0.000 0.935 153 K CB -0.593 31.577 32.500 -0.549 0.000 0.715 153 K HN 0.340 nan 8.250 nan 0.000 0.439 154 A N 1.138 123.785 122.820 -0.289 0.000 2.024 154 A HA -0.113 4.207 4.320 -0.001 0.000 0.220 154 A C 2.233 179.701 177.584 -0.192 0.000 1.164 154 A CA 1.881 53.805 52.037 -0.189 0.000 0.643 154 A CB -0.861 18.066 19.000 -0.121 0.000 0.806 154 A HN 0.441 nan 8.150 nan 0.000 0.451 155 G N -0.788 107.865 108.800 -0.245 0.000 2.813 155 G HA2 0.112 4.071 3.960 -0.001 0.000 0.209 155 G HA3 0.112 4.071 3.960 -0.001 0.000 0.209 155 G C 1.315 176.065 174.900 -0.251 0.000 1.150 155 G CA 0.534 45.509 45.100 -0.209 0.000 0.785 155 G HN 0.476 nan 8.290 nan 0.000 0.535 156 I N 1.080 121.441 120.570 -0.349 0.000 2.142 156 I HA 0.034 4.203 4.170 -0.001 0.000 0.240 156 I C 2.008 178.017 176.117 -0.180 0.000 1.078 156 I CA 1.005 62.117 61.300 -0.314 0.000 1.343 156 I CB -0.723 37.063 38.000 -0.356 0.000 1.046 156 I HN 0.344 nan 8.210 nan 0.000 0.405 157 G N 0.000 108.708 108.800 -0.153 0.000 5.446 157 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 157 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 157 G CA 0.000 45.040 45.100 -0.101 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925