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 3p3f_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDGMRVGERF THDFVVPPHK TVRHLYPESP EFAEAPEVFA TGFMVGLMEW DATA SEQUENCE ACVRAMAPYL EPGEGSLGTA ICVTHTAATP PGLTVTVTAE LRSVEGRRLS DATA SEQUENCE WRVSAHDGVD EIGSGTHERA VIHLEKFNAK VRQKT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.619 176.600 0.031 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.510 32.500 0.017 0.000 1.064 3 D N 1.041 121.458 120.400 0.029 0.000 2.361 3 D HA 0.305 4.945 4.640 0.001 0.000 0.239 3 D C 0.620 177.041 176.300 0.202 0.000 1.200 3 D CA 0.499 54.551 54.000 0.087 0.000 0.915 3 D CB 0.971 41.820 40.800 0.082 0.000 1.170 3 D HN 0.574 nan 8.370 nan 0.000 0.444 4 G N 0.070 108.974 108.800 0.173 0.000 2.522 4 G HA2 0.490 4.451 3.960 0.001 0.000 0.304 4 G HA3 0.490 4.451 3.960 0.001 0.000 0.304 4 G C -0.097 174.866 174.900 0.104 0.000 1.210 4 G CA -0.581 44.607 45.100 0.147 0.000 0.960 4 G HN 0.360 nan 8.290 nan 0.000 0.497 5 M N 0.018 119.493 119.600 -0.209 0.000 2.342 5 M HA 0.360 4.841 4.480 0.001 0.000 0.332 5 M C 0.333 176.496 176.300 -0.228 0.000 1.166 5 M CA -0.433 54.578 55.300 -0.481 0.000 1.086 5 M CB 1.722 33.894 32.600 -0.713 0.000 1.541 5 M HN 0.634 nan 8.290 nan 0.000 0.462 6 R N 0.901 121.296 120.500 -0.174 0.000 2.393 6 R HA 0.637 4.977 4.340 0.001 0.000 0.310 6 R C -1.341 174.884 176.300 -0.127 0.000 0.968 6 R CA -0.849 55.189 56.100 -0.105 0.000 0.867 6 R CB 0.665 30.944 30.300 -0.035 0.000 1.124 6 R HN 0.427 nan 8.270 nan 0.000 0.450 7 V N 3.409 123.249 119.914 -0.124 0.000 2.740 7 V HA 0.281 4.401 4.120 0.001 0.000 0.303 7 V C 1.519 177.564 176.094 -0.083 0.000 1.054 7 V CA 1.498 63.715 62.300 -0.138 0.000 1.106 7 V CB 0.914 32.665 31.823 -0.120 0.000 0.957 7 V HN 1.128 nan 8.190 nan 0.000 0.486 8 G N 3.480 112.236 108.800 -0.073 0.000 2.217 8 G HA2 -0.261 3.700 3.960 0.001 0.000 0.246 8 G HA3 -0.261 3.700 3.960 0.001 0.000 0.246 8 G C 0.233 175.141 174.900 0.013 0.000 0.990 8 G CA 0.298 45.384 45.100 -0.023 0.000 0.627 8 G HN 0.793 nan 8.290 nan 0.000 0.522 9 E N 1.097 121.304 120.200 0.011 0.000 2.417 9 E HA 0.421 4.771 4.350 0.001 0.000 0.261 9 E C 0.713 177.394 176.600 0.136 0.000 1.000 9 E CA -0.237 56.202 56.400 0.065 0.000 0.919 9 E CB 0.236 29.970 29.700 0.058 0.000 0.955 9 E HN 0.396 nan 8.360 nan 0.000 0.455 10 R N 3.796 124.383 120.500 0.145 0.000 2.254 10 R HA 0.280 4.620 4.340 0.001 0.000 0.318 10 R C -0.978 175.473 176.300 0.253 0.000 1.031 10 R CA -0.486 55.716 56.100 0.170 0.000 0.905 10 R CB 0.635 30.994 30.300 0.097 0.000 1.050 10 R HN 0.403 nan 8.270 nan 0.000 0.456 11 F N 2.092 122.111 119.950 0.115 0.000 2.532 11 F HA 0.409 4.936 4.527 0.000 0.000 0.321 11 F C -0.478 175.353 175.800 0.052 0.000 1.089 11 F CA -0.590 57.463 58.000 0.088 0.000 0.926 11 F CB 1.851 40.919 39.000 0.112 0.000 1.168 11 F HN 0.462 nan 8.300 nan 0.000 0.459 12 T N 1.881 115.858 114.554 -0.962 0.000 2.856 12 T HA 0.445 4.795 4.350 0.001 0.000 0.283 12 T C -1.464 172.599 174.700 -1.062 0.000 1.008 12 T CA -0.561 61.062 62.100 -0.795 0.000 0.997 12 T CB 1.362 70.008 68.868 -0.370 0.000 0.992 12 T HN 0.803 nan 8.240 nan 0.000 0.454 13 H N 0.988 119.637 119.070 -0.703 0.000 2.658 13 H HA 0.497 5.054 4.556 0.001 0.000 0.337 13 H C -1.355 173.771 175.328 -0.336 0.000 1.009 13 H CA -0.597 55.138 56.048 -0.521 0.000 1.231 13 H CB 1.085 30.570 29.762 -0.462 0.000 1.508 13 H HN 0.603 nan 8.280 nan 0.000 0.517 14 D N 4.786 124.760 120.400 -0.710 0.000 2.217 14 D HA 0.217 4.857 4.640 0.001 0.000 0.243 14 D C -1.081 174.919 176.300 -0.500 0.000 1.054 14 D CA -0.204 53.517 54.000 -0.465 0.000 0.838 14 D CB 1.824 42.435 40.800 -0.315 0.000 1.162 14 D HN 0.364 nan 8.370 nan 0.000 0.472 15 F N 2.003 121.678 119.950 -0.458 0.000 2.617 15 F HA 0.237 4.764 4.527 0.001 0.000 0.325 15 F C -1.190 174.438 175.800 -0.287 0.000 1.179 15 F CA -0.769 57.008 58.000 -0.371 0.000 0.965 15 F CB 1.238 40.057 39.000 -0.301 0.000 1.232 15 F HN 0.024 nan 8.300 nan 0.000 0.461 16 V N 6.913 126.332 119.914 -0.825 0.000 2.415 16 V HA 0.120 4.241 4.120 0.001 0.000 0.267 16 V C 0.020 175.510 176.094 -1.008 0.000 1.042 16 V CA -0.472 61.410 62.300 -0.697 0.000 1.000 16 V CB 0.641 32.186 31.823 -0.464 0.000 1.015 16 V HN 0.536 nan 8.190 nan 0.000 0.478 17 V N 9.920 129.436 119.914 -0.662 0.000 2.450 17 V HA 0.129 4.249 4.120 0.001 0.000 0.281 17 V C -1.247 174.628 176.094 -0.365 0.000 1.019 17 V CA -0.876 61.132 62.300 -0.487 0.000 1.062 17 V CB 0.443 32.031 31.823 -0.392 0.000 0.979 17 V HN 0.742 nan 8.190 nan 0.000 0.477 18 P HA 0.328 nan 4.420 nan 0.000 0.297 18 P C -2.425 174.725 177.300 -0.249 0.000 1.303 18 P CA -1.786 61.143 63.100 -0.285 0.000 0.753 18 P CB 0.464 31.951 31.700 -0.356 0.000 1.281 19 P HA 0.066 nan 4.420 nan 0.000 0.255 19 P C 0.447 177.569 177.300 -0.296 0.000 1.248 19 P CA 0.986 64.021 63.100 -0.107 0.000 0.807 19 P CB -0.602 31.096 31.700 -0.004 0.000 1.150 20 H N -2.888 115.920 119.070 -0.436 0.000 2.507 20 H HA 0.363 4.920 4.556 0.001 0.000 0.294 20 H C 0.627 175.601 175.328 -0.591 0.000 1.064 20 H CA -0.239 55.292 56.048 -0.862 0.000 1.138 20 H CB 0.037 29.546 29.762 -0.421 0.000 1.515 20 H HN -0.229 nan 8.280 nan 0.000 0.547 21 K N 1.502 121.572 120.400 -0.549 0.000 2.792 21 K HA 0.118 4.439 4.320 0.001 0.000 0.207 21 K C 0.059 176.682 176.600 0.039 0.000 1.103 21 K CA 0.118 56.060 56.287 -0.576 0.000 1.048 21 K CB 0.841 33.081 32.500 -0.434 0.000 0.777 21 K HN 0.550 nan 8.250 nan 0.000 0.468 22 T N -3.075 111.589 114.554 0.184 0.000 2.847 22 T HA 0.189 4.539 4.350 0.001 0.000 0.279 22 T C 1.832 176.744 174.700 0.353 0.000 0.984 22 T CA -0.675 61.602 62.100 0.295 0.000 0.988 22 T CB 1.244 70.291 68.868 0.299 0.000 1.040 22 T HN -0.161 nan 8.240 nan 0.000 0.528 23 V N 1.740 121.749 119.914 0.159 0.000 2.280 23 V HA -0.326 3.795 4.120 0.001 0.000 0.258 23 V C 2.882 178.993 176.094 0.028 0.000 1.081 23 V CA 2.485 64.762 62.300 -0.039 0.000 1.070 23 V CB -1.131 30.584 31.823 -0.179 0.000 0.666 23 V HN 0.862 nan 8.190 nan 0.000 0.450 24 R N -1.179 119.397 120.500 0.128 0.000 2.153 24 R HA -0.031 4.309 4.340 0.001 0.000 0.218 24 R C 2.104 178.461 176.300 0.096 0.000 1.072 24 R CA 1.132 57.307 56.100 0.125 0.000 0.990 24 R CB -0.324 29.991 30.300 0.026 0.000 0.889 24 R HN 0.642 nan 8.270 nan 0.000 0.452 25 H N -0.345 118.863 119.070 0.231 0.000 2.535 25 H HA 0.017 4.574 4.556 0.001 0.000 0.273 25 H C 1.529 177.039 175.328 0.303 0.000 0.983 25 H CA 0.419 56.626 56.048 0.265 0.000 1.238 25 H CB 0.302 30.230 29.762 0.277 0.000 1.412 25 H HN 0.008 nan 8.280 nan 0.000 0.562 26 L N -0.645 120.786 121.223 0.346 0.000 2.072 26 L HA -0.038 4.302 4.340 0.001 0.000 0.205 26 L C -0.245 176.515 176.870 -0.183 0.000 1.079 26 L CA 1.536 56.355 54.840 -0.035 0.000 0.752 26 L CB 0.128 42.059 42.059 -0.214 0.000 0.906 26 L HN 0.146 nan 8.230 nan 0.000 0.436 27 Y N -0.908 119.481 120.300 0.148 0.000 2.681 27 Y HA 0.329 4.879 4.550 0.001 0.000 0.347 27 Y C -1.816 174.177 175.900 0.155 0.000 1.029 27 Y CA -1.935 56.262 58.100 0.163 0.000 1.279 27 Y CB 0.731 39.335 38.460 0.240 0.000 1.096 27 Y HN 0.056 nan 8.280 nan 0.000 0.580 28 P HA -0.117 nan 4.420 nan 0.000 0.225 28 P C 0.743 178.105 177.300 0.103 0.000 1.148 28 P CA 1.208 64.365 63.100 0.095 0.000 0.779 28 P CB 0.456 32.183 31.700 0.046 0.000 0.780 29 E N -0.822 119.463 120.200 0.141 0.000 2.338 29 E HA -0.053 4.298 4.350 0.001 0.000 0.197 29 E C 0.776 177.409 176.600 0.055 0.000 1.007 29 E CA 0.595 57.057 56.400 0.104 0.000 0.849 29 E CB -0.597 29.189 29.700 0.142 0.000 0.774 29 E HN 0.053 nan 8.360 nan 0.000 0.506 30 S N 0.931 116.671 115.700 0.067 0.000 2.415 30 S HA 0.182 4.653 4.470 0.001 0.000 0.313 30 S C -1.909 172.652 174.600 -0.065 0.000 1.067 30 S CA -1.787 56.358 58.200 -0.092 0.000 1.099 30 S CB 0.571 63.587 63.200 -0.306 0.000 0.991 30 S HN -0.145 nan 8.310 nan 0.000 0.491 31 P HA -0.012 nan 4.420 nan 0.000 0.221 31 P C 0.672 177.939 177.300 -0.056 0.000 1.150 31 P CA 0.824 63.899 63.100 -0.041 0.000 0.800 31 P CB 0.170 31.844 31.700 -0.044 0.000 0.787 32 E N -1.612 118.491 120.200 -0.162 0.000 2.347 32 E HA -0.062 4.289 4.350 0.001 0.000 0.196 32 E C 0.992 177.571 176.600 -0.035 0.000 1.008 32 E CA 0.718 57.024 56.400 -0.156 0.000 0.852 32 E CB -0.671 28.877 29.700 -0.253 0.000 0.783 32 E HN 0.252 nan 8.360 nan 0.000 0.505 33 F N -0.146 119.807 119.950 0.004 0.000 2.797 33 F HA 0.319 4.846 4.527 0.000 0.000 0.302 33 F C 1.966 177.778 175.800 0.020 0.000 1.130 33 F CA -0.291 57.719 58.000 0.017 0.000 1.387 33 F CB -0.728 38.293 39.000 0.036 0.000 1.107 33 F HN -0.003 nan 8.300 nan 0.000 0.577 34 A N 0.052 122.976 122.820 0.172 0.000 2.032 34 A HA -0.206 4.115 4.320 0.001 0.000 0.221 34 A C 2.014 179.655 177.584 0.094 0.000 1.165 34 A CA 1.776 53.877 52.037 0.107 0.000 0.645 34 A CB -0.507 18.530 19.000 0.061 0.000 0.807 34 A HN 0.409 nan 8.150 nan 0.000 0.453 35 E N -0.533 119.727 120.200 0.100 0.000 2.474 35 E HA 0.314 4.664 4.350 0.001 0.000 0.195 35 E C 0.514 177.156 176.600 0.071 0.000 1.039 35 E CA 0.126 56.570 56.400 0.073 0.000 0.881 35 E CB 0.120 29.856 29.700 0.060 0.000 0.970 35 E HN 0.586 nan 8.360 nan 0.000 0.486 36 A N 3.250 126.122 122.820 0.087 0.000 2.511 36 A HA 0.221 4.542 4.320 0.001 0.000 0.242 36 A C -2.138 175.470 177.584 0.039 0.000 1.069 36 A CA -1.002 51.063 52.037 0.047 0.000 0.763 36 A CB -0.238 18.762 19.000 0.001 0.000 1.001 36 A HN -0.095 nan 8.150 nan 0.000 0.498 37 P HA 0.075 nan 4.420 nan 0.000 0.269 37 P C -0.258 177.070 177.300 0.047 0.000 1.217 37 P CA -0.084 63.034 63.100 0.030 0.000 0.783 37 P CB 0.408 32.117 31.700 0.014 0.000 0.898 38 E N 1.146 121.381 120.200 0.058 0.000 1.972 38 E HA 0.174 4.524 4.350 0.001 0.000 0.292 38 E C -0.093 176.556 176.600 0.082 0.000 1.193 38 E CA -0.002 56.447 56.400 0.082 0.000 1.228 38 E CB -0.381 29.367 29.700 0.079 0.000 1.167 38 E HN 0.241 nan 8.360 nan 0.000 0.479 39 V N -1.388 118.583 119.914 0.095 0.000 3.102 39 V HA 0.495 4.616 4.120 0.001 0.000 0.312 39 V C -0.139 176.082 176.094 0.211 0.000 1.135 39 V CA -1.382 60.993 62.300 0.125 0.000 1.022 39 V CB 1.683 33.553 31.823 0.077 0.000 1.056 39 V HN 0.155 nan 8.190 nan 0.000 0.436 40 F N 3.145 123.148 119.950 0.088 0.000 2.571 40 F HA 0.602 5.129 4.527 0.001 0.000 0.384 40 F C 0.818 176.756 175.800 0.229 0.000 1.058 40 F CA 0.082 58.166 58.000 0.139 0.000 1.200 40 F CB -0.036 39.045 39.000 0.134 0.000 1.077 40 F HN 1.002 nan 8.300 nan 0.000 0.558 41 A N 5.098 127.885 122.820 -0.055 0.000 2.425 41 A HA 0.267 4.587 4.320 0.001 0.000 0.249 41 A C 1.318 178.771 177.584 -0.218 0.000 1.084 41 A CA 0.177 52.180 52.037 -0.056 0.000 0.781 41 A CB 0.088 19.106 19.000 0.031 0.000 1.019 41 A HN 0.928 nan 8.150 nan 0.000 0.490 42 T N 2.595 117.132 114.554 -0.029 0.000 2.699 42 T HA -0.176 4.174 4.350 0.001 0.000 0.268 42 T C 2.024 176.583 174.700 -0.235 0.000 1.036 42 T CA 2.269 64.317 62.100 -0.088 0.000 1.147 42 T CB -0.384 68.546 68.868 0.103 0.000 0.862 42 T HN 0.927 nan 8.240 nan 0.000 0.446 43 G N 0.170 108.831 108.800 -0.232 0.000 2.422 43 G HA2 -0.119 3.842 3.960 0.001 0.000 0.218 43 G HA3 -0.119 3.842 3.960 0.001 0.000 0.218 43 G C 1.207 175.899 174.900 -0.348 0.000 1.146 43 G CA 0.263 45.195 45.100 -0.279 0.000 0.769 43 G HN 0.429 nan 8.290 nan 0.000 0.547 44 F N 0.071 119.815 119.950 -0.343 0.000 2.259 44 F HA 0.206 4.734 4.527 0.001 0.000 0.298 44 F C 2.653 178.171 175.800 -0.470 0.000 1.088 44 F CA 0.945 58.706 58.000 -0.399 0.000 1.358 44 F CB -0.260 38.462 39.000 -0.464 0.000 1.040 44 F HN 0.088 nan 8.300 nan 0.000 0.505 45 M N -0.622 118.653 119.600 -0.542 0.000 2.132 45 M HA -0.165 4.315 4.480 0.001 0.000 0.263 45 M C 2.032 178.248 176.300 -0.140 0.000 1.065 45 M CA 1.419 56.554 55.300 -0.276 0.000 1.122 45 M CB -0.225 32.123 32.600 -0.421 0.000 1.365 45 M HN -0.018 nan 8.290 nan 0.000 0.411 46 V N 0.568 120.367 119.914 -0.193 0.000 2.255 46 V HA -0.244 3.877 4.120 0.001 0.000 0.247 46 V C 2.594 178.600 176.094 -0.146 0.000 1.051 46 V CA 2.255 64.454 62.300 -0.168 0.000 1.018 46 V CB -1.681 30.049 31.823 -0.155 0.000 0.641 46 V HN 0.738 nan 8.190 nan 0.000 0.445 47 G N -0.686 108.055 108.800 -0.098 0.000 2.450 47 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 47 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 47 G C 1.559 176.482 174.900 0.038 0.000 1.130 47 G CA 1.050 46.124 45.100 -0.044 0.000 0.760 47 G HN 0.431 nan 8.290 nan 0.000 0.557 48 L N 0.077 121.356 121.223 0.093 0.000 2.093 48 L HA 0.181 4.522 4.340 0.001 0.000 0.208 48 L C 2.860 179.749 176.870 0.031 0.000 1.085 48 L CA 1.440 56.376 54.840 0.159 0.000 0.755 48 L CB -0.261 41.927 42.059 0.214 0.000 0.904 48 L HN 0.228 nan 8.230 nan 0.000 0.435 49 M N -1.270 118.301 119.600 -0.050 0.000 2.132 49 M HA -0.171 4.309 4.480 0.001 0.000 0.263 49 M C 2.071 178.232 176.300 -0.230 0.000 1.065 49 M CA 1.536 56.753 55.300 -0.139 0.000 1.122 49 M CB -0.346 32.154 32.600 -0.166 0.000 1.365 49 M HN 0.215 nan 8.290 nan 0.000 0.411 50 E N -0.436 119.597 120.200 -0.279 0.000 2.058 50 E HA -0.257 4.093 4.350 0.001 0.000 0.194 50 E C 1.775 178.339 176.600 -0.059 0.000 0.997 50 E CA 1.333 57.594 56.400 -0.231 0.000 0.801 50 E CB -0.346 29.248 29.700 -0.177 0.000 0.746 50 E HN 0.589 nan 8.360 nan 0.000 0.450 51 W N 1.747 122.891 121.300 -0.260 0.000 2.318 51 W HA -0.204 4.457 4.660 0.000 0.000 0.313 51 W C 2.339 178.640 176.519 -0.363 0.000 1.221 51 W CA 1.885 59.051 57.345 -0.298 0.000 1.266 51 W CB -0.806 28.434 29.460 -0.366 0.000 1.150 51 W HN 0.035 nan 8.180 nan 0.000 0.496 52 A N -0.317 122.355 122.820 -0.246 0.000 1.877 52 A HA -0.241 4.079 4.320 0.001 0.000 0.216 52 A C 2.219 179.754 177.584 -0.083 0.000 1.186 52 A CA 2.175 54.086 52.037 -0.210 0.000 0.620 52 A CB -1.440 17.465 19.000 -0.158 0.000 0.822 52 A HN 0.333 nan 8.150 nan 0.000 0.443 53 C N -1.347 117.764 119.300 -0.315 0.000 2.440 53 C HA -0.022 4.439 4.460 0.001 0.000 0.278 53 C C 2.719 177.530 174.990 -0.298 0.000 1.295 53 C CA 0.825 59.434 59.018 -0.682 0.000 1.738 53 C CB -1.270 25.873 27.740 -0.995 0.000 1.987 53 C HN 0.450 nan 8.230 nan 0.000 0.492 54 V N 1.057 120.906 119.914 -0.108 0.000 2.295 54 V HA -0.241 3.879 4.120 0.001 0.000 0.246 54 V C 2.636 178.741 176.094 0.018 0.000 1.049 54 V CA 1.928 64.227 62.300 -0.002 0.000 1.024 54 V CB -0.650 31.197 31.823 0.040 0.000 0.648 54 V HN 0.501 nan 8.190 nan 0.000 0.447 55 R N 0.026 120.554 120.500 0.048 0.000 2.091 55 R HA -0.177 4.164 4.340 0.001 0.000 0.238 55 R C 2.418 178.603 176.300 -0.192 0.000 1.136 55 R CA 1.585 57.692 56.100 0.013 0.000 0.959 55 R CB -0.656 29.716 30.300 0.121 0.000 0.856 55 R HN 0.553 nan 8.270 nan 0.000 0.437 56 A N 1.809 124.402 122.820 -0.378 0.000 1.933 56 A HA -0.157 4.163 4.320 0.001 0.000 0.218 56 A C 2.136 179.721 177.584 0.001 0.000 1.175 56 A CA 1.649 53.413 52.037 -0.456 0.000 0.628 56 A CB -0.462 18.314 19.000 -0.374 0.000 0.814 56 A HN 0.415 nan 8.150 nan 0.000 0.444 57 M N -2.020 117.632 119.600 0.086 0.000 2.561 57 M HA 0.456 4.936 4.480 0.001 0.000 0.238 57 M C 1.689 178.134 176.300 0.241 0.000 1.131 57 M CA 0.812 56.235 55.300 0.205 0.000 1.046 57 M CB -0.114 32.618 32.600 0.221 0.000 1.532 57 M HN 0.203 nan 8.290 nan 0.000 0.497 58 A N 2.478 125.388 122.820 0.149 0.000 1.872 58 A HA 0.081 4.402 4.320 0.001 0.000 0.214 58 A C -0.278 177.336 177.584 0.051 0.000 1.187 58 A CA 0.762 52.848 52.037 0.082 0.000 0.614 58 A CB -1.682 17.342 19.000 0.041 0.000 0.826 58 A HN 0.473 nan 8.150 nan 0.000 0.442 59 P HA 0.004 nan 4.420 nan 0.000 0.249 59 P C -0.165 176.946 177.300 -0.315 0.000 1.241 59 P CA 0.757 63.755 63.100 -0.170 0.000 0.781 59 P CB -0.227 31.316 31.700 -0.261 0.000 1.088 60 Y N -1.237 119.061 120.300 -0.003 0.000 2.430 60 Y HA 0.209 4.759 4.550 0.001 0.000 0.248 60 Y C 0.977 176.880 175.900 0.006 0.000 1.108 60 Y CA -0.505 57.597 58.100 0.003 0.000 1.264 60 Y CB 0.063 38.527 38.460 0.008 0.000 1.172 60 Y HN -0.205 nan 8.280 nan 0.000 0.520 61 L N 1.159 122.462 121.223 0.134 0.000 2.350 61 L HA 0.204 4.544 4.340 0.001 0.000 0.275 61 L C 0.496 177.392 176.870 0.044 0.000 1.099 61 L CA -0.769 54.120 54.840 0.082 0.000 0.808 61 L CB 0.361 42.456 42.059 0.061 0.000 1.149 61 L HN 0.034 nan 8.230 nan 0.000 0.442 62 E N 2.770 122.996 120.200 0.043 0.000 2.391 62 E HA 0.213 4.563 4.350 0.001 0.000 0.255 62 E C -2.148 174.463 176.600 0.020 0.000 1.187 62 E CA -1.663 54.756 56.400 0.033 0.000 0.941 62 E CB -0.018 29.709 29.700 0.046 0.000 1.010 62 E HN 0.329 nan 8.360 nan 0.000 0.458 63 P HA 0.047 nan 4.420 nan 0.000 0.265 63 P C 0.563 177.859 177.300 -0.006 0.000 1.193 63 P CA 1.048 64.151 63.100 0.006 0.000 0.765 63 P CB 0.396 32.106 31.700 0.017 0.000 0.823 64 G N 1.712 110.474 108.800 -0.064 0.000 2.217 64 G HA2 -0.226 3.734 3.960 0.001 0.000 0.246 64 G HA3 -0.226 3.734 3.960 0.001 0.000 0.246 64 G C 0.110 174.846 174.900 -0.272 0.000 0.990 64 G CA -0.248 44.729 45.100 -0.204 0.000 0.627 64 G HN 0.546 nan 8.290 nan 0.000 0.522 65 E N 0.133 120.264 120.200 -0.116 0.000 2.283 65 E HA 0.590 4.941 4.350 0.001 0.000 0.267 65 E C 0.675 177.238 176.600 -0.062 0.000 1.045 65 E CA 0.105 56.459 56.400 -0.076 0.000 0.884 65 E CB 1.497 31.197 29.700 0.000 0.000 1.106 65 E HN 0.536 nan 8.360 nan 0.000 0.408 66 G N 0.115 108.880 108.800 -0.058 0.000 2.815 66 G HA2 0.548 4.508 3.960 0.001 0.000 0.305 66 G HA3 0.548 4.508 3.960 0.001 0.000 0.305 66 G C -1.173 173.692 174.900 -0.058 0.000 1.277 66 G CA -0.245 44.822 45.100 -0.055 0.000 0.795 66 G HN 0.533 nan 8.290 nan 0.000 0.528 67 S N -1.751 113.906 115.700 -0.072 0.000 2.671 67 S HA 0.829 5.300 4.470 0.001 0.000 0.277 67 S C -2.077 172.457 174.600 -0.111 0.000 1.165 67 S CA -0.705 57.450 58.200 -0.076 0.000 0.822 67 S CB 1.963 65.157 63.200 -0.010 0.000 1.150 67 S HN 0.853 nan 8.310 nan 0.000 0.479 68 L N 1.032 122.193 121.223 -0.103 0.000 2.493 68 L HA 0.672 5.012 4.340 0.001 0.000 0.265 68 L C 0.539 177.397 176.870 -0.019 0.000 0.954 68 L CA -0.251 54.533 54.840 -0.093 0.000 0.844 68 L CB 1.390 43.337 42.059 -0.186 0.000 1.302 68 L HN 1.117 nan 8.230 nan 0.000 0.405 69 G N 0.189 109.026 108.800 0.061 0.000 2.343 69 G HA2 0.384 4.345 3.960 0.001 0.000 0.254 69 G HA3 0.384 4.345 3.960 0.001 0.000 0.254 69 G C 0.702 175.648 174.900 0.076 0.000 1.277 69 G CA 0.483 45.678 45.100 0.158 0.000 0.909 69 G HN 0.786 nan 8.290 nan 0.000 0.502 70 T N -1.213 113.352 114.554 0.017 0.000 3.001 70 T HA 0.605 4.955 4.350 0.001 0.000 0.251 70 T C 0.687 175.410 174.700 0.038 0.000 1.040 70 T CA 0.646 62.758 62.100 0.020 0.000 0.985 70 T CB 0.468 69.334 68.868 -0.004 0.000 1.011 70 T HN 1.364 nan 8.240 nan 0.000 0.509 71 A N 0.354 123.209 122.820 0.058 0.000 2.605 71 A HA 0.789 5.110 4.320 0.001 0.000 0.294 71 A C -2.009 175.700 177.584 0.209 0.000 1.062 71 A CA -0.900 51.193 52.037 0.094 0.000 0.682 71 A CB 1.300 20.331 19.000 0.053 0.000 1.278 71 A HN 0.501 nan 8.150 nan 0.000 0.410 72 I N 0.025 120.692 120.570 0.162 0.000 2.752 72 I HA 0.688 4.859 4.170 0.001 0.000 0.295 72 I C -1.433 174.737 176.117 0.090 0.000 1.219 72 I CA -0.191 61.210 61.300 0.168 0.000 1.030 72 I CB 2.071 40.128 38.000 0.094 0.000 1.259 72 I HN 1.006 nan 8.210 nan 0.000 0.423 73 C N 8.563 127.913 119.300 0.084 0.000 3.078 73 C HA 0.787 5.248 4.460 0.001 0.000 0.320 73 C C -1.199 173.822 174.990 0.052 0.000 1.039 73 C CA -0.186 58.866 59.018 0.058 0.000 1.386 73 C CB -0.463 27.311 27.740 0.057 0.000 1.836 73 C HN 0.700 nan 8.230 nan 0.000 0.514 74 V N 3.105 123.041 119.914 0.037 0.000 3.078 74 V HA 0.900 5.020 4.120 0.001 0.000 0.311 74 V C 0.055 176.172 176.094 0.038 0.000 1.138 74 V CA -0.289 62.031 62.300 0.033 0.000 1.007 74 V CB 1.576 33.404 31.823 0.009 0.000 1.045 74 V HN 0.740 nan 8.190 nan 0.000 0.432 75 T N -0.752 113.832 114.554 0.050 0.000 2.874 75 T HA 0.542 4.893 4.350 0.001 0.000 0.281 75 T C -0.309 174.464 174.700 0.121 0.000 0.994 75 T CA -0.199 61.946 62.100 0.074 0.000 1.015 75 T CB 0.942 69.851 68.868 0.067 0.000 1.028 75 T HN 1.137 nan 8.240 nan 0.000 0.523 76 H N 0.535 119.613 119.070 0.012 0.000 2.761 76 H HA 0.324 4.880 4.556 0.001 0.000 0.263 76 H C 0.512 175.848 175.328 0.013 0.000 1.292 76 H CA -0.630 55.426 56.048 0.014 0.000 1.540 76 H CB 0.566 30.328 29.762 -0.001 0.000 1.569 76 H HN 0.895 nan 8.280 nan 0.000 0.510 77 T N 0.522 115.167 114.554 0.150 0.000 3.040 77 T HA 0.482 4.833 4.350 0.001 0.000 0.250 77 T C 0.593 175.297 174.700 0.007 0.000 1.058 77 T CA 0.154 62.283 62.100 0.048 0.000 0.988 77 T CB 0.682 69.580 68.868 0.050 0.000 0.993 77 T HN 0.405 nan 8.240 nan 0.000 0.519 78 A N 0.475 123.305 122.820 0.017 0.000 2.574 78 A HA 0.865 5.186 4.320 0.001 0.000 0.297 78 A C -0.698 176.871 177.584 -0.025 0.000 1.062 78 A CA -0.744 51.282 52.037 -0.018 0.000 0.686 78 A CB 1.178 20.172 19.000 -0.011 0.000 1.285 78 A HN 0.599 nan 8.150 nan 0.000 0.403 79 A N 0.632 123.423 122.820 -0.048 0.000 2.295 79 A HA 0.827 5.147 4.320 0.001 0.000 0.318 79 A C -0.006 177.607 177.584 0.048 0.000 1.134 79 A CA -0.341 51.684 52.037 -0.020 0.000 0.827 79 A CB 0.614 19.578 19.000 -0.059 0.000 1.136 79 A HN 0.931 nan 8.150 nan 0.000 0.493 80 T N 4.244 118.871 114.554 0.121 0.000 2.815 80 T HA 0.566 4.916 4.350 0.001 0.000 0.289 80 T C -2.713 172.035 174.700 0.081 0.000 1.000 80 T CA -0.864 61.291 62.100 0.091 0.000 0.958 80 T CB 1.460 70.393 68.868 0.109 0.000 0.944 80 T HN 0.566 nan 8.240 nan 0.000 0.442 81 P HA 0.342 nan 4.420 nan 0.000 0.274 81 P C -2.775 174.512 177.300 -0.021 0.000 1.256 81 P CA -1.851 61.258 63.100 0.015 0.000 0.795 81 P CB -0.459 31.240 31.700 -0.002 0.000 1.038 82 P HA 0.056 nan 4.420 nan 0.000 0.267 82 P C 1.092 178.337 177.300 -0.092 0.000 1.201 82 P CA 1.427 64.480 63.100 -0.077 0.000 0.775 82 P CB -0.182 31.485 31.700 -0.056 0.000 0.854 83 G N 0.157 108.876 108.800 -0.135 0.000 2.317 83 G HA2 -0.218 3.742 3.960 0.001 0.000 0.227 83 G HA3 -0.218 3.742 3.960 0.001 0.000 0.227 83 G C -0.223 174.594 174.900 -0.137 0.000 1.042 83 G CA -0.351 44.674 45.100 -0.125 0.000 0.623 83 G HN 0.451 nan 8.290 nan 0.000 0.509 84 L N 2.090 123.233 121.223 -0.134 0.000 2.436 84 L HA 0.563 4.903 4.340 0.001 0.000 0.265 84 L C 0.879 177.641 176.870 -0.180 0.000 1.168 84 L CA 0.491 55.254 54.840 -0.127 0.000 0.815 84 L CB 1.086 43.086 42.059 -0.099 0.000 1.109 84 L HN 0.141 nan 8.230 nan 0.000 0.462 85 T N 1.846 116.309 114.554 -0.152 0.000 2.744 85 T HA 0.405 4.755 4.350 0.001 0.000 0.291 85 T C -0.203 174.420 174.700 -0.129 0.000 0.957 85 T CA -0.451 61.543 62.100 -0.177 0.000 1.002 85 T CB 0.795 69.571 68.868 -0.153 0.000 0.919 85 T HN 0.220 nan 8.240 nan 0.000 0.468 86 V N 4.870 124.695 119.914 -0.149 0.000 2.408 86 V HA 0.245 4.365 4.120 0.001 0.000 0.267 86 V C 0.718 176.774 176.094 -0.063 0.000 1.047 86 V CA -0.394 61.855 62.300 -0.086 0.000 0.937 86 V CB 0.967 32.715 31.823 -0.126 0.000 0.999 86 V HN 0.909 nan 8.190 nan 0.000 0.472 87 T N 5.264 119.799 114.554 -0.032 0.000 2.767 87 T HA 0.444 4.795 4.350 0.001 0.000 0.288 87 T C -0.101 174.582 174.700 -0.028 0.000 0.963 87 T CA -0.251 61.808 62.100 -0.068 0.000 1.019 87 T CB 1.345 70.165 68.868 -0.081 0.000 0.923 87 T HN 0.348 nan 8.240 nan 0.000 0.468 88 V N 4.263 124.147 119.914 -0.049 0.000 2.439 88 V HA 0.374 4.494 4.120 0.001 0.000 0.282 88 V C 0.525 176.573 176.094 -0.077 0.000 1.039 88 V CA -0.555 61.729 62.300 -0.027 0.000 0.913 88 V CB 1.599 33.418 31.823 -0.007 0.000 0.983 88 V HN 0.926 nan 8.190 nan 0.000 0.460 89 T N 4.647 119.182 114.554 -0.031 0.000 2.758 89 T HA 0.682 5.032 4.350 0.001 0.000 0.285 89 T C -0.049 174.680 174.700 0.049 0.000 0.981 89 T CA -0.256 61.832 62.100 -0.019 0.000 0.965 89 T CB 1.357 70.229 68.868 0.007 0.000 0.927 89 T HN 0.889 nan 8.240 nan 0.000 0.448 90 A N 3.837 126.718 122.820 0.102 0.000 2.318 90 A HA 0.700 5.021 4.320 0.001 0.000 0.317 90 A C -0.230 177.604 177.584 0.418 0.000 1.159 90 A CA -0.935 51.234 52.037 0.219 0.000 0.799 90 A CB 0.795 19.820 19.000 0.041 0.000 1.194 90 A HN 0.849 nan 8.150 nan 0.000 0.479 91 E N 2.693 123.165 120.200 0.452 0.000 2.224 91 E HA 0.496 4.846 4.350 0.001 0.000 0.265 91 E C -1.316 175.406 176.600 0.203 0.000 0.878 91 E CA -0.906 55.695 56.400 0.335 0.000 0.759 91 E CB 1.910 31.711 29.700 0.168 0.000 1.164 91 E HN 0.443 nan 8.360 nan 0.000 0.414 92 L N 3.414 124.572 121.223 -0.109 0.000 2.410 92 L HA 0.192 4.533 4.340 0.001 0.000 0.273 92 L C 0.883 177.551 176.870 -0.338 0.000 1.144 92 L CA 0.307 54.764 54.840 -0.639 0.000 0.863 92 L CB 0.412 41.963 42.059 -0.847 0.000 1.140 92 L HN 0.601 nan 8.230 nan 0.000 0.463 93 R N 2.115 122.413 120.500 -0.337 0.000 2.087 93 R HA 0.272 4.612 4.340 0.001 0.000 0.213 93 R C -0.173 176.009 176.300 -0.197 0.000 1.137 93 R CA 0.822 56.810 56.100 -0.187 0.000 1.022 93 R CB 0.120 30.351 30.300 -0.115 0.000 0.920 93 R HN 0.785 nan 8.270 nan 0.000 0.451 94 S N -0.892 114.656 115.700 -0.253 0.000 2.558 94 S HA 0.304 4.775 4.470 0.001 0.000 0.277 94 S C -1.348 173.118 174.600 -0.224 0.000 1.143 94 S CA -1.039 57.040 58.200 -0.202 0.000 0.865 94 S CB 2.056 65.179 63.200 -0.128 0.000 1.102 94 S HN -0.050 nan 8.310 nan 0.000 0.454 95 V N 1.750 121.555 119.914 -0.182 0.000 2.376 95 V HA 0.668 4.789 4.120 0.001 0.000 0.287 95 V C -0.710 175.327 176.094 -0.095 0.000 1.015 95 V CA -0.195 62.015 62.300 -0.149 0.000 0.834 95 V CB 1.040 32.769 31.823 -0.157 0.000 1.001 95 V HN 1.048 nan 8.190 nan 0.000 0.428 96 E N 5.652 125.807 120.200 -0.074 0.000 2.183 96 E HA 0.572 4.922 4.350 0.001 0.000 0.250 96 E C 0.705 177.283 176.600 -0.036 0.000 0.901 96 E CA 0.478 56.849 56.400 -0.050 0.000 0.741 96 E CB 0.979 30.652 29.700 -0.045 0.000 1.182 96 E HN 1.248 nan 8.360 nan 0.000 0.425 97 G N 4.424 113.207 108.800 -0.029 0.000 2.561 97 G HA2 -0.394 3.566 3.960 0.001 0.000 0.289 97 G HA3 -0.394 3.566 3.960 0.001 0.000 0.289 97 G C 0.762 175.652 174.900 -0.016 0.000 1.169 97 G CA 0.308 45.397 45.100 -0.017 0.000 0.980 97 G HN 0.620 nan 8.290 nan 0.000 0.550 98 R N 1.015 121.510 120.500 -0.009 0.000 2.299 98 R HA 0.086 4.426 4.340 0.001 0.000 0.197 98 R C 1.495 177.786 176.300 -0.015 0.000 0.971 98 R CA 0.678 56.775 56.100 -0.005 0.000 1.030 98 R CB 0.126 30.429 30.300 0.006 0.000 0.932 98 R HN 0.518 nan 8.270 nan 0.000 0.477 99 R N 1.448 121.933 120.500 -0.025 0.000 2.210 99 R HA 0.186 4.526 4.340 0.001 0.000 0.338 99 R C -1.111 175.153 176.300 -0.060 0.000 1.062 99 R CA -0.194 55.885 56.100 -0.035 0.000 0.902 99 R CB 0.346 30.627 30.300 -0.033 0.000 1.050 99 R HN -0.163 nan 8.270 nan 0.000 0.461 100 L N 3.080 124.271 121.223 -0.054 0.000 2.317 100 L HA 0.453 4.793 4.340 0.001 0.000 0.281 100 L C -0.023 176.760 176.870 -0.145 0.000 1.024 100 L CA -0.065 54.695 54.840 -0.133 0.000 0.810 100 L CB 1.968 43.968 42.059 -0.099 0.000 1.240 100 L HN 0.707 nan 8.230 nan 0.000 0.427 101 S N 1.910 117.441 115.700 -0.281 0.000 2.472 101 S HA 0.756 5.227 4.470 0.001 0.000 0.303 101 S C -1.639 172.783 174.600 -0.297 0.000 1.099 101 S CA -0.411 57.679 58.200 -0.183 0.000 1.077 101 S CB 0.548 63.682 63.200 -0.110 0.000 1.031 101 S HN 0.413 nan 8.310 nan 0.000 0.487 102 W N 2.295 123.583 121.300 -0.019 0.000 2.936 102 W HA 0.581 5.242 4.660 0.000 0.000 0.338 102 W C -0.327 176.221 176.519 0.049 0.000 1.121 102 W CA -0.896 56.465 57.345 0.027 0.000 1.209 102 W CB 1.455 30.958 29.460 0.071 0.000 1.420 102 W HN 0.615 nan 8.180 nan 0.000 0.516 103 R N 2.212 122.895 120.500 0.305 0.000 2.265 103 R HA 0.676 5.016 4.340 0.001 0.000 0.328 103 R C -1.347 175.082 176.300 0.215 0.000 0.969 103 R CA -0.480 55.742 56.100 0.203 0.000 0.832 103 R CB 0.690 31.067 30.300 0.127 0.000 1.139 103 R HN 0.387 nan 8.270 nan 0.000 0.457 104 V N 1.650 121.664 119.914 0.167 0.000 2.769 104 V HA 0.940 5.060 4.120 0.001 0.000 0.312 104 V C -0.651 175.490 176.094 0.079 0.000 1.061 104 V CA -0.312 62.058 62.300 0.117 0.000 0.931 104 V CB 1.809 33.681 31.823 0.082 0.000 1.010 104 V HN 0.938 nan 8.190 nan 0.000 0.433 105 S N 1.796 117.533 115.700 0.062 0.000 2.596 105 S HA 0.989 5.460 4.470 0.001 0.000 0.270 105 S C -0.639 173.994 174.600 0.056 0.000 1.155 105 S CA -0.300 57.936 58.200 0.059 0.000 0.827 105 S CB 1.596 64.836 63.200 0.067 0.000 1.130 105 S HN 2.509 nan 8.310 nan 0.000 0.467 106 A N 1.036 123.901 122.820 0.074 0.000 2.549 106 A HA 0.829 5.149 4.320 0.001 0.000 0.297 106 A C -1.463 176.200 177.584 0.132 0.000 1.061 106 A CA -0.496 51.593 52.037 0.087 0.000 0.690 106 A CB 1.504 20.550 19.000 0.076 0.000 1.287 106 A HN 1.061 nan 8.150 nan 0.000 0.402 107 H N 1.462 120.538 119.070 0.011 0.000 2.954 107 H HA 0.337 4.894 4.556 0.001 0.000 0.361 107 H C -1.301 174.019 175.328 -0.014 0.000 1.122 107 H CA -0.148 55.904 56.048 0.005 0.000 1.217 107 H CB 2.214 31.970 29.762 -0.009 0.000 1.776 107 H HN 0.774 nan 8.280 nan 0.000 0.533 108 D N 2.267 122.600 120.400 -0.111 0.000 2.427 108 D HA 0.180 4.820 4.640 0.001 0.000 0.224 108 D C 1.441 177.745 176.300 0.008 0.000 1.157 108 D CA 0.348 54.321 54.000 -0.045 0.000 0.828 108 D CB 0.105 40.862 40.800 -0.072 0.000 0.974 108 D HN 0.916 nan 8.370 nan 0.000 0.498 109 G N -0.945 108.001 108.800 0.244 0.000 2.234 109 G HA2 -0.344 3.616 3.960 0.001 0.000 0.260 109 G HA3 -0.344 3.616 3.960 0.001 0.000 0.260 109 G C 0.846 175.858 174.900 0.186 0.000 0.987 109 G CA 0.474 45.719 45.100 0.242 0.000 0.625 109 G HN 0.390 nan 8.290 nan 0.000 0.532 110 V N -0.435 119.452 119.914 -0.045 0.000 3.029 110 V HA 0.319 4.439 4.120 0.001 0.000 0.230 110 V C 0.480 176.464 176.094 -0.184 0.000 1.254 110 V CA 1.374 63.636 62.300 -0.063 0.000 1.276 110 V CB 0.604 32.389 31.823 -0.064 0.000 1.080 110 V HN 0.309 nan 8.190 nan 0.000 0.495 111 D N 0.249 120.413 120.400 -0.393 0.000 2.527 111 D HA 0.324 4.964 4.640 0.001 0.000 0.233 111 D C -0.656 175.270 176.300 -0.623 0.000 1.063 111 D CA -0.380 53.409 54.000 -0.353 0.000 0.880 111 D CB 2.391 43.094 40.800 -0.160 0.000 1.457 111 D HN 0.288 nan 8.370 nan 0.000 0.475 112 E N 1.153 121.173 120.200 -0.299 0.000 2.376 112 E HA 0.119 4.469 4.350 0.001 0.000 0.266 112 E C 0.789 177.369 176.600 -0.033 0.000 1.009 112 E CA -0.067 56.286 56.400 -0.079 0.000 0.902 112 E CB 0.464 30.216 29.700 0.087 0.000 0.972 112 E HN 0.528 nan 8.360 nan 0.000 0.439 113 I N 1.275 121.859 120.570 0.022 0.000 4.082 113 I HA 0.525 4.696 4.170 0.001 0.000 0.337 113 I C 0.477 176.691 176.117 0.163 0.000 1.352 113 I CA -0.085 61.281 61.300 0.110 0.000 1.097 113 I CB 0.708 38.804 38.000 0.160 0.000 1.048 113 I HN 0.502 nan 8.210 nan 0.000 0.393 114 G N 0.818 109.677 108.800 0.098 0.000 2.340 114 G HA2 0.446 4.406 3.960 0.001 0.000 0.300 114 G HA3 0.446 4.406 3.960 0.001 0.000 0.300 114 G C -1.275 173.661 174.900 0.060 0.000 1.488 114 G CA -0.004 45.144 45.100 0.080 0.000 0.878 114 G HN 0.508 nan 8.290 nan 0.000 0.618 115 S N -1.262 114.471 115.700 0.054 0.000 2.587 115 S HA 1.043 5.514 4.470 0.001 0.000 0.269 115 S C 0.094 174.726 174.600 0.054 0.000 1.154 115 S CA 0.336 58.569 58.200 0.055 0.000 0.824 115 S CB 1.629 64.865 63.200 0.060 0.000 1.118 115 S HN 2.833 nan 8.310 nan 0.000 0.462 116 G N 0.378 109.217 108.800 0.064 0.000 2.398 116 G HA2 0.508 4.468 3.960 0.001 0.000 0.251 116 G HA3 0.508 4.468 3.960 0.001 0.000 0.251 116 G C -0.801 174.156 174.900 0.095 0.000 1.277 116 G CA 0.179 45.321 45.100 0.069 0.000 0.927 116 G HN 1.868 nan 8.290 nan 0.000 0.477 117 T N -2.742 111.877 114.554 0.108 0.000 2.916 117 T HA 0.737 5.087 4.350 0.001 0.000 0.292 117 T C -1.025 173.804 174.700 0.216 0.000 1.055 117 T CA -0.479 61.712 62.100 0.151 0.000 1.009 117 T CB 2.348 71.283 68.868 0.111 0.000 1.118 117 T HN 1.487 nan 8.240 nan 0.000 0.497 118 H N -0.114 119.039 119.070 0.138 0.000 2.856 118 H HA 0.634 5.190 4.556 0.001 0.000 0.355 118 H C -1.532 173.922 175.328 0.211 0.000 1.079 118 H CA -0.483 55.641 56.048 0.127 0.000 1.240 118 H CB 1.803 31.605 29.762 0.068 0.000 1.701 118 H HN 0.717 nan 8.280 nan 0.000 0.527 119 E N 3.143 123.164 120.200 -0.300 0.000 2.212 119 E HA 0.577 4.927 4.350 0.001 0.000 0.268 119 E C -0.537 175.825 176.600 -0.397 0.000 0.902 119 E CA -0.800 55.459 56.400 -0.235 0.000 0.779 119 E CB 1.860 31.515 29.700 -0.075 0.000 1.172 119 E HN 0.507 nan 8.360 nan 0.000 0.409 120 R N 0.921 121.317 120.500 -0.172 0.000 2.837 120 R HA 0.881 5.222 4.340 0.001 0.000 0.271 120 R C -1.263 175.018 176.300 -0.032 0.000 0.993 120 R CA -1.358 54.681 56.100 -0.102 0.000 0.931 120 R CB 2.134 32.427 30.300 -0.012 0.000 1.206 120 R HN 0.490 nan 8.270 nan 0.000 0.474 121 A N 1.513 124.312 122.820 -0.036 0.000 2.330 121 A HA 0.484 4.804 4.320 0.001 0.000 0.313 121 A C -0.463 177.096 177.584 -0.041 0.000 1.124 121 A CA -0.669 51.349 52.037 -0.033 0.000 0.774 121 A CB 1.319 20.297 19.000 -0.038 0.000 1.198 121 A HN 0.383 nan 8.150 nan 0.000 0.465 122 V N 3.969 123.873 119.914 -0.016 0.000 2.572 122 V HA 0.323 4.444 4.120 0.001 0.000 0.291 122 V C 0.336 176.417 176.094 -0.021 0.000 1.039 122 V CA 0.505 62.798 62.300 -0.012 0.000 1.055 122 V CB 0.248 32.079 31.823 0.014 0.000 0.969 122 V HN 0.748 nan 8.190 nan 0.000 0.482 123 I N 1.053 121.598 120.570 -0.042 0.000 3.042 123 I HA 0.547 4.717 4.170 0.001 0.000 0.310 123 I C -0.268 175.877 176.117 0.047 0.000 1.117 123 I CA -0.965 60.326 61.300 -0.015 0.000 1.003 123 I CB 2.120 40.029 38.000 -0.153 0.000 1.228 123 I HN 0.529 nan 8.210 nan 0.000 0.443 124 H N 4.897 123.986 119.070 0.031 0.000 2.782 124 H HA 0.250 4.806 4.556 0.001 0.000 0.285 124 H C 0.261 175.639 175.328 0.083 0.000 1.093 124 H CA -0.282 55.795 56.048 0.048 0.000 1.410 124 H CB 1.477 31.271 29.762 0.054 0.000 1.439 124 H HN 0.652 nan 8.280 nan 0.000 0.469 125 L N 4.078 125.214 121.223 -0.144 0.000 2.046 125 L HA -0.155 4.186 4.340 0.001 0.000 0.208 125 L C 2.158 179.094 176.870 0.110 0.000 1.077 125 L CA 1.416 56.248 54.840 -0.014 0.000 0.747 125 L CB -0.644 41.359 42.059 -0.094 0.000 0.896 125 L HN 0.716 nan 8.230 nan 0.000 0.432 126 E N 0.127 120.352 120.200 0.041 0.000 2.000 126 E HA -0.225 4.125 4.350 0.001 0.000 0.199 126 E C 2.014 178.772 176.600 0.263 0.000 1.011 126 E CA 1.161 57.667 56.400 0.175 0.000 0.836 126 E CB -0.056 29.788 29.700 0.239 0.000 0.778 126 E HN 0.390 nan 8.360 nan 0.000 0.462 127 K N 0.124 120.779 120.400 0.426 0.000 2.362 127 K HA -0.191 4.129 4.320 0.001 0.000 0.202 127 K C 1.959 178.678 176.600 0.198 0.000 1.045 127 K CA 0.881 57.299 56.287 0.219 0.000 0.936 127 K CB -0.253 32.312 32.500 0.109 0.000 0.747 127 K HN 0.152 nan 8.250 nan 0.000 0.467 128 F N 2.374 122.391 119.950 0.111 0.000 2.187 128 F HA -0.121 4.406 4.527 0.000 0.000 0.295 128 F C 2.012 177.838 175.800 0.042 0.000 1.091 128 F CA 1.286 59.323 58.000 0.062 0.000 1.308 128 F CB -0.381 38.650 39.000 0.051 0.000 1.030 128 F HN 0.019 nan 8.300 nan 0.000 0.487 129 N N 0.665 119.426 118.700 0.101 0.000 2.205 129 N HA -0.191 4.550 4.740 0.001 0.000 0.186 129 N C 1.769 177.235 175.510 -0.074 0.000 1.015 129 N CA 1.414 54.459 53.050 -0.008 0.000 0.862 129 N CB -0.337 38.188 38.487 0.063 0.000 0.986 129 N HN 0.309 nan 8.380 nan 0.000 0.429 130 A N -0.258 122.542 122.820 -0.034 0.000 2.067 130 A HA -0.080 4.241 4.320 0.001 0.000 0.219 130 A C 2.119 179.650 177.584 -0.088 0.000 1.158 130 A CA 1.123 53.136 52.037 -0.040 0.000 0.661 130 A CB -0.403 18.594 19.000 -0.004 0.000 0.801 130 A HN 0.383 nan 8.150 nan 0.000 0.452 131 K N -0.796 119.504 120.400 -0.167 0.000 2.128 131 K HA 0.082 4.403 4.320 0.001 0.000 0.202 131 K C 1.660 178.114 176.600 -0.243 0.000 1.050 131 K CA 0.901 57.067 56.287 -0.202 0.000 0.966 131 K CB 0.033 32.384 32.500 -0.249 0.000 0.759 131 K HN 0.191 nan 8.250 nan 0.000 0.454 132 V N 1.647 121.347 119.914 -0.357 0.000 2.453 132 V HA -0.163 3.958 4.120 0.001 0.000 0.247 132 V C 2.284 178.296 176.094 -0.137 0.000 1.048 132 V CA 1.265 63.403 62.300 -0.270 0.000 1.049 132 V CB -0.429 31.212 31.823 -0.304 0.000 0.672 132 V HN 0.268 nan 8.190 nan 0.000 0.457 133 R N 0.464 120.897 120.500 -0.111 0.000 2.117 133 R HA -0.197 4.144 4.340 0.001 0.000 0.243 133 R C 2.135 178.402 176.300 -0.054 0.000 1.143 133 R CA 1.444 57.507 56.100 -0.063 0.000 0.968 133 R CB -0.712 29.559 30.300 -0.047 0.000 0.863 133 R HN 0.645 nan 8.270 nan 0.000 0.444 134 Q N -0.082 119.678 119.800 -0.066 0.000 2.561 134 Q HA -0.103 4.238 4.340 0.001 0.000 0.217 134 Q C 1.245 177.217 176.000 -0.047 0.000 0.980 134 Q CA 1.004 56.776 55.803 -0.052 0.000 0.927 134 Q CB 0.105 28.810 28.738 -0.056 0.000 0.980 134 Q HN 0.315 nan 8.270 nan 0.000 0.525 135 K N -0.858 119.511 120.400 -0.052 0.000 2.399 135 K HA 0.115 4.435 4.320 0.001 0.000 0.196 135 K C 0.710 177.294 176.600 -0.027 0.000 1.117 135 K CA 0.146 56.410 56.287 -0.038 0.000 0.965 135 K CB 0.763 33.238 32.500 -0.042 0.000 0.983 135 K HN 0.026 nan 8.250 nan 0.000 0.531 136 T N 0.000 114.537 114.554 -0.028 0.000 3.816 136 T HA 0.000 4.350 4.350 0.001 0.000 0.228 136 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 136 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 136 T HN 0.000 nan 8.240 nan 0.000 0.658