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 1vos_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.337 176.300 0.062 0.000 2.045 5 D CA 0.000 54.048 54.000 0.080 0.000 0.868 5 D CB 0.000 40.832 40.800 0.053 0.000 0.688 6 F N 1.001 120.956 119.950 0.009 0.000 2.545 6 F HA 0.237 4.764 4.527 0.000 0.000 0.348 6 F C 1.416 177.223 175.800 0.012 0.000 1.163 6 F CA 0.348 58.354 58.000 0.011 0.000 1.331 6 F CB 0.630 39.638 39.000 0.014 0.000 1.138 6 F HN 0.325 nan 8.300 nan 0.000 0.602 7 E N 1.413 121.722 120.200 0.181 0.000 2.518 7 E HA 0.139 4.489 4.350 0.000 0.000 0.240 7 E C -1.204 175.467 176.600 0.118 0.000 0.996 7 E CA -0.684 55.783 56.400 0.111 0.000 0.768 7 E CB 0.708 30.441 29.700 0.055 0.000 1.329 7 E HN 0.419 nan 8.360 nan 0.000 0.408 8 E N 2.964 123.235 120.200 0.118 0.000 2.366 8 E HA 0.083 4.433 4.350 0.000 0.000 0.266 8 E C -1.102 175.539 176.600 0.068 0.000 1.015 8 E CA 0.442 56.901 56.400 0.099 0.000 0.906 8 E CB 0.493 30.238 29.700 0.075 0.000 0.979 8 E HN 0.219 nan 8.360 nan 0.000 0.443 9 K N 3.790 124.231 120.400 0.068 0.000 2.397 9 K HA 0.436 4.756 4.320 0.000 0.000 0.253 9 K C -0.719 175.910 176.600 0.049 0.000 0.932 9 K CA -0.856 55.461 56.287 0.051 0.000 0.795 9 K CB 1.645 34.173 32.500 0.047 0.000 1.159 9 K HN 0.320 nan 8.250 nan 0.000 0.424 10 M N 2.187 121.809 119.600 0.036 0.000 2.649 10 M HA 0.433 4.913 4.480 0.000 0.000 0.294 10 M C 0.391 176.708 176.300 0.028 0.000 1.206 10 M CA -0.507 54.812 55.300 0.032 0.000 0.928 10 M CB 0.619 33.230 32.600 0.018 0.000 1.571 10 M HN 0.487 nan 8.290 nan 0.000 0.501 11 I N 0.082 120.668 120.570 0.027 0.000 4.722 11 I HA 0.456 4.626 4.170 0.000 0.000 0.171 11 I C -0.233 175.893 176.117 0.014 0.000 0.586 11 I CA -0.240 61.074 61.300 0.023 0.000 2.780 11 I CB -0.492 37.526 38.000 0.031 0.000 1.397 11 I HN 0.494 nan 8.210 nan 0.000 0.505 12 L N 1.361 122.593 121.223 0.016 0.000 2.271 12 L HA 0.786 5.126 4.340 0.000 0.000 0.265 12 L C -0.468 176.416 176.870 0.024 0.000 1.013 12 L CA -0.847 54.001 54.840 0.013 0.000 0.820 12 L CB 1.122 43.186 42.059 0.008 0.000 1.352 12 L HN 0.596 nan 8.230 nan 0.000 0.443 13 I N -1.358 119.231 120.570 0.032 0.000 3.279 13 I HA 0.826 4.996 4.170 0.000 0.000 0.315 13 I C -0.989 175.185 176.117 0.094 0.000 1.225 13 I CA -1.049 60.294 61.300 0.072 0.000 0.947 13 I CB 2.520 40.554 38.000 0.056 0.000 1.293 13 I HN 0.921 nan 8.210 nan 0.000 0.468 14 R N 1.000 121.597 120.500 0.162 0.000 2.643 14 R HA 0.581 4.921 4.340 0.000 0.000 0.269 14 R C -0.255 176.080 176.300 0.058 0.000 1.037 14 R CA -0.943 55.213 56.100 0.094 0.000 0.894 14 R CB 1.826 32.136 30.300 0.017 0.000 1.238 14 R HN 0.551 nan 8.270 nan 0.000 0.459 15 R N 0.697 121.174 120.500 -0.038 0.000 2.171 15 R HA -0.117 4.223 4.340 0.000 0.000 0.226 15 R C 0.149 176.027 176.300 -0.704 0.000 1.113 15 R CA 2.293 58.203 56.100 -0.316 0.000 0.887 15 R CB -1.090 29.090 30.300 -0.199 0.000 0.830 15 R HN 0.942 nan 8.270 nan 0.000 0.432 16 T N 0.257 114.577 114.554 -0.389 0.000 0.620 16 T HA -0.144 4.206 4.350 0.000 0.000 0.765 16 T C -0.178 174.288 174.700 -0.390 0.000 0.991 16 T CA 0.358 62.268 62.100 -0.318 0.000 4.032 16 T CB -0.279 68.459 68.868 -0.217 0.000 2.276 16 T HN 0.539 nan 8.240 nan 0.000 0.392 17 A N 4.943 127.636 122.820 -0.212 0.000 2.624 17 A HA 0.921 5.241 4.320 0.000 0.000 0.267 17 A C 0.361 177.954 177.584 0.014 0.000 1.282 17 A CA -0.511 51.501 52.037 -0.042 0.000 0.934 17 A CB 1.071 20.138 19.000 0.111 0.000 1.510 17 A HN 1.021 nan 8.150 nan 0.000 0.477 18 R N -1.006 119.538 120.500 0.074 0.000 2.856 18 R HA 0.646 4.986 4.340 0.000 0.000 0.258 18 R C -1.061 175.255 176.300 0.027 0.000 1.066 18 R CA -0.661 55.460 56.100 0.035 0.000 1.045 18 R CB 1.287 31.605 30.300 0.030 0.000 1.178 18 R HN 0.661 nan 8.270 nan 0.000 0.499 19 M N 2.353 121.961 119.600 0.013 0.000 2.395 19 M HA 0.262 4.742 4.480 0.000 0.000 0.307 19 M C -1.084 175.218 176.300 0.003 0.000 1.091 19 M CA -0.143 55.162 55.300 0.009 0.000 0.919 19 M CB 1.880 34.483 32.600 0.006 0.000 1.662 19 M HN 0.853 nan 8.290 nan 0.000 0.440 20 Q N 2.900 122.700 119.800 -0.000 0.000 1.574 20 Q HA 0.714 5.054 4.340 0.000 0.000 0.159 20 Q C -1.794 174.204 176.000 -0.003 0.000 0.401 20 Q CA 0.399 56.199 55.803 -0.004 0.000 0.683 20 Q CB 1.200 29.931 28.738 -0.011 0.000 0.829 20 Q HN 0.821 nan 8.270 nan 0.000 0.152 21 A N -1.237 121.580 122.820 -0.006 0.000 2.583 21 A HA 0.575 4.895 4.320 0.000 0.000 0.292 21 A C 0.362 177.942 177.584 -0.007 0.000 1.045 21 A CA 0.874 52.909 52.037 -0.004 0.000 0.672 21 A CB 0.425 19.423 19.000 -0.004 0.000 1.283 21 A HN 1.283 nan 8.150 nan 0.000 0.419 22 G N 0.180 108.978 108.800 -0.004 0.000 5.306 22 G HA2 0.218 4.178 3.960 0.000 0.000 0.318 22 G HA3 0.218 4.178 3.960 0.000 0.000 0.318 22 G C 1.307 176.203 174.900 -0.007 0.000 1.413 22 G CA 1.008 46.105 45.100 -0.006 0.000 0.981 22 G HN 2.528 nan 8.290 nan 0.000 0.788 23 G N -0.109 108.680 108.800 -0.019 0.000 2.454 23 G HA2 0.622 4.582 3.960 0.000 0.000 0.329 23 G HA3 0.622 4.582 3.960 0.000 0.000 0.329 23 G C -0.280 174.595 174.900 -0.041 0.000 1.177 23 G CA -0.605 44.478 45.100 -0.029 0.000 0.951 23 G HN 0.565 nan 8.290 nan 0.000 0.485 24 R N 1.591 122.066 120.500 -0.043 0.000 2.308 24 R HA 0.205 4.545 4.340 0.000 0.000 0.325 24 R C -0.273 175.821 176.300 -0.343 0.000 1.161 24 R CA -0.496 55.580 56.100 -0.039 0.000 1.022 24 R CB 0.660 31.071 30.300 0.185 0.000 1.091 24 R HN 0.160 nan 8.270 nan 0.000 0.497 25 R N 4.111 124.454 120.500 -0.262 0.000 3.070 25 R HA 0.124 4.464 4.340 0.000 0.000 0.252 25 R C -0.191 175.962 176.300 -0.246 0.000 1.370 25 R CA -0.270 55.621 56.100 -0.348 0.000 1.482 25 R CB -0.270 29.925 30.300 -0.174 0.000 1.220 25 R HN 0.325 nan 8.270 nan 0.000 0.622 26 F N -0.179 119.765 119.950 -0.010 0.000 2.284 26 F HA 0.615 5.142 4.527 0.000 0.000 0.297 26 F C 0.477 176.273 175.800 -0.007 0.000 1.215 26 F CA -1.141 56.826 58.000 -0.054 0.000 1.120 26 F CB 0.548 39.453 39.000 -0.157 0.000 1.426 26 F HN -0.084 nan 8.300 nan 0.000 0.514 27 R N -0.143 120.512 120.500 0.259 0.000 2.535 27 R HA 0.395 4.735 4.340 0.000 0.000 0.274 27 R C -1.439 174.911 176.300 0.082 0.000 1.090 27 R CA -0.587 55.642 56.100 0.214 0.000 0.930 27 R CB 1.584 31.937 30.300 0.088 0.000 1.223 27 R HN 0.509 nan 8.270 nan 0.000 0.441 28 F N 0.448 120.407 119.950 0.016 0.000 2.465 28 F HA 0.741 5.268 4.527 0.000 0.000 0.200 28 F C 1.262 177.018 175.800 -0.075 0.000 0.882 28 F CA -0.074 57.902 58.000 -0.039 0.000 1.036 28 F CB 0.529 39.497 39.000 -0.053 0.000 2.209 28 F HN 0.587 nan 8.300 nan 0.000 0.669 29 G N -1.149 107.757 108.800 0.177 0.000 2.443 29 G HA2 0.623 4.583 3.960 0.000 0.000 0.303 29 G HA3 0.623 4.583 3.960 0.000 0.000 0.303 29 G C -1.932 173.003 174.900 0.058 0.000 1.613 29 G CA 0.000 45.115 45.100 0.025 0.000 0.879 29 G HN 0.823 nan 8.290 nan 0.000 0.632 30 A N 0.478 123.315 122.820 0.028 0.000 2.593 30 A HA 0.999 5.319 4.320 0.000 0.000 0.304 30 A C -1.553 176.070 177.584 0.065 0.000 1.233 30 A CA -0.746 51.318 52.037 0.046 0.000 0.661 30 A CB 0.961 19.975 19.000 0.024 0.000 1.338 30 A HN 1.351 nan 8.150 nan 0.000 0.495 31 L N -0.713 120.546 121.223 0.061 0.000 2.465 31 L HA 0.691 5.031 4.340 0.000 0.000 0.257 31 L C -1.535 175.381 176.870 0.077 0.000 0.988 31 L CA -0.966 53.920 54.840 0.077 0.000 0.827 31 L CB 2.407 44.513 42.059 0.079 0.000 1.397 31 L HN 0.428 nan 8.230 nan 0.000 0.410 32 V N 2.058 122.033 119.914 0.101 0.000 2.488 32 V HA 0.266 4.386 4.120 0.000 0.000 0.293 32 V C -0.232 175.933 176.094 0.118 0.000 1.027 32 V CA -0.654 61.706 62.300 0.101 0.000 0.862 32 V CB 2.027 33.912 31.823 0.104 0.000 1.008 32 V HN 0.421 nan 8.190 nan 0.000 0.428 33 V N 5.768 125.740 119.914 0.098 0.000 2.439 33 V HA 0.155 4.275 4.120 0.000 0.000 0.271 33 V C 0.564 176.722 176.094 0.106 0.000 1.040 33 V CA 0.123 62.482 62.300 0.097 0.000 1.002 33 V CB 1.297 33.163 31.823 0.073 0.000 1.000 33 V HN 0.698 nan 8.190 nan 0.000 0.477 34 V N 4.674 124.661 119.914 0.123 0.000 2.838 34 V HA 0.363 4.483 4.120 0.000 0.000 0.363 34 V C 1.204 177.373 176.094 0.126 0.000 1.324 34 V CA 0.060 62.456 62.300 0.159 0.000 1.220 34 V CB 0.066 32.004 31.823 0.192 0.000 1.328 34 V HN 0.878 nan 8.190 nan 0.000 0.595 35 G N 1.411 110.251 108.800 0.067 0.000 2.590 35 G HA2 0.216 4.176 3.960 0.000 0.000 0.276 35 G HA3 0.216 4.176 3.960 0.000 0.000 0.276 35 G C 0.419 175.285 174.900 -0.057 0.000 1.337 35 G CA 0.674 45.783 45.100 0.015 0.000 1.030 35 G HN 0.593 nan 8.290 nan 0.000 0.534 36 D N -2.252 118.093 120.400 -0.092 0.000 2.582 36 D HA 0.048 4.688 4.640 0.000 0.000 0.246 36 D C 0.473 176.704 176.300 -0.115 0.000 1.334 36 D CA -0.549 53.347 54.000 -0.172 0.000 0.805 36 D CB 0.009 40.687 40.800 -0.202 0.000 1.087 36 D HN 0.508 nan 8.370 nan 0.000 0.499 37 R N -0.067 120.391 120.500 -0.069 0.000 3.267 37 R HA -0.238 4.102 4.340 0.000 0.000 0.254 37 R C 0.371 176.643 176.300 -0.047 0.000 0.993 37 R CA 0.978 57.049 56.100 -0.048 0.000 0.670 37 R CB -1.707 28.563 30.300 -0.050 0.000 1.125 37 R HN 0.336 nan 8.270 nan 0.000 0.434 38 Q N -2.409 117.366 119.800 -0.042 0.000 2.093 38 Q HA 0.150 4.490 4.340 0.000 0.000 0.188 38 Q C 0.911 176.894 176.000 -0.027 0.000 0.697 38 Q CA 1.266 57.047 55.803 -0.037 0.000 0.827 38 Q CB 0.978 29.688 28.738 -0.047 0.000 1.250 38 Q HN 0.337 nan 8.270 nan 0.000 0.413 39 G N -0.171 108.614 108.800 -0.025 0.000 4.338 39 G HA2 0.013 3.973 3.960 0.000 0.000 0.195 39 G HA3 0.013 3.973 3.960 0.000 0.000 0.195 39 G C -0.753 174.140 174.900 -0.011 0.000 1.164 39 G CA -0.454 44.637 45.100 -0.015 0.000 0.872 39 G HN 0.006 nan 8.290 nan 0.000 0.301 40 R N 1.344 121.833 120.500 -0.019 0.000 2.513 40 R HA 0.382 4.722 4.340 0.000 0.000 0.333 40 R C -0.166 176.133 176.300 -0.002 0.000 0.925 40 R CA 0.778 56.869 56.100 -0.014 0.000 1.072 40 R CB 0.438 30.725 30.300 -0.022 0.000 0.914 40 R HN 0.565 nan 8.270 nan 0.000 0.408 41 V N -0.618 119.304 119.914 0.014 0.000 3.049 41 V HA 0.972 5.092 4.120 0.000 0.000 0.309 41 V C -0.082 176.044 176.094 0.053 0.000 1.148 41 V CA -0.855 61.468 62.300 0.039 0.000 0.990 41 V CB 2.378 34.228 31.823 0.045 0.000 1.039 41 V HN 0.764 nan 8.190 nan 0.000 0.430 42 G N 1.414 110.268 108.800 0.089 0.000 2.704 42 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 42 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 42 G C -1.256 173.781 174.900 0.229 0.000 1.421 42 G CA -0.791 44.390 45.100 0.134 0.000 0.870 42 G HN 0.851 nan 8.290 nan 0.000 0.492 43 L N -0.001 121.459 121.223 0.394 0.000 2.718 43 L HA 0.920 5.260 4.340 0.000 0.000 0.166 43 L C 1.144 178.243 176.870 0.380 0.000 1.893 43 L CA -0.333 54.689 54.840 0.302 0.000 2.845 43 L CB 0.956 43.131 42.059 0.193 0.000 2.993 43 L HN 0.818 nan 8.230 nan 0.000 0.684 44 G N -1.170 107.722 108.800 0.154 0.000 2.523 44 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 44 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 44 G C -2.401 172.546 174.900 0.077 0.000 1.450 44 G CA -0.321 44.877 45.100 0.164 0.000 0.790 44 G HN 0.100 nan 8.290 nan 0.000 0.496 45 F N 0.353 120.281 119.950 -0.037 0.000 2.561 45 F HA 0.784 5.311 4.527 0.000 0.000 0.313 45 F C 0.017 175.843 175.800 0.045 0.000 1.126 45 F CA -0.295 57.682 58.000 -0.037 0.000 0.918 45 F CB 2.508 41.461 39.000 -0.079 0.000 1.199 45 F HN 1.059 nan 8.300 nan 0.000 0.444 46 G N 5.714 114.184 108.800 -0.551 0.000 2.078 46 G HA2 0.395 4.355 3.960 0.000 0.000 0.297 46 G HA3 0.395 4.355 3.960 0.000 0.000 0.297 46 G C -2.248 172.434 174.900 -0.363 0.000 1.370 46 G CA -1.127 43.742 45.100 -0.384 0.000 1.222 46 G HN 0.681 nan 8.290 nan 0.000 0.586 47 K N 0.976 121.150 120.400 -0.377 0.000 2.274 47 K HA 0.917 5.237 4.320 0.000 0.000 0.262 47 K C -0.381 176.209 176.600 -0.017 0.000 0.961 47 K CA -0.870 55.320 56.287 -0.162 0.000 0.833 47 K CB 2.699 35.084 32.500 -0.192 0.000 1.102 47 K HN 1.143 nan 8.250 nan 0.000 0.436 48 A N 3.017 125.910 122.820 0.123 0.000 2.583 48 A HA 0.446 4.766 4.320 0.000 0.000 0.292 48 A C -2.582 175.220 177.584 0.363 0.000 1.045 48 A CA -1.175 50.958 52.037 0.160 0.000 0.672 48 A CB 1.071 20.108 19.000 0.061 0.000 1.283 48 A HN 0.560 nan 8.150 nan 0.000 0.419 49 P HA -0.070 nan 4.420 nan 0.000 0.205 49 P C 0.010 177.510 177.300 0.333 0.000 1.203 49 P CA 1.074 64.542 63.100 0.614 0.000 0.926 49 P CB -0.223 31.599 31.700 0.204 0.000 0.767 50 E N 0.169 120.458 120.200 0.148 0.000 2.415 50 E HA 0.002 4.352 4.350 0.000 0.000 0.263 50 E C 1.690 178.252 176.600 -0.062 0.000 0.995 50 E CA 0.002 56.421 56.400 0.031 0.000 0.915 50 E CB 0.558 30.270 29.700 0.019 0.000 0.951 50 E HN -0.076 nan 8.360 nan 0.000 0.449 51 V N 5.611 125.439 119.914 -0.145 0.000 2.282 51 V HA -0.248 3.872 4.120 0.000 0.000 0.249 51 V C -0.801 175.235 176.094 -0.097 0.000 1.057 51 V CA 1.952 64.144 62.300 -0.180 0.000 1.032 51 V CB -1.411 30.305 31.823 -0.178 0.000 0.645 51 V HN 0.573 nan 8.190 nan 0.000 0.447 52 P HA -0.125 nan 4.420 nan 0.000 0.221 52 P C 1.713 178.994 177.300 -0.030 0.000 1.145 52 P CA 1.270 64.347 63.100 -0.039 0.000 0.795 52 P CB -0.071 31.612 31.700 -0.029 0.000 0.775 53 L N -1.175 120.031 121.223 -0.028 0.000 1.993 53 L HA -0.033 4.307 4.340 0.000 0.000 0.206 53 L C 1.407 178.263 176.870 -0.022 0.000 1.074 53 L CA 0.865 55.695 54.840 -0.018 0.000 0.746 53 L CB -1.340 40.718 42.059 -0.002 0.000 0.896 53 L HN -0.149 nan 8.230 nan 0.000 0.435 54 A N -0.017 122.785 122.820 -0.031 0.000 2.805 54 A HA 0.462 4.782 4.320 0.000 0.000 0.301 54 A C 0.264 177.826 177.584 -0.036 0.000 1.557 54 A CA -0.097 51.917 52.037 -0.038 0.000 1.254 54 A CB -0.207 18.768 19.000 -0.041 0.000 1.114 54 A HN 0.154 nan 8.150 nan 0.000 0.553 55 V N 1.447 121.351 119.914 -0.016 0.000 5.619 55 V HA 0.056 4.176 4.120 0.000 0.000 0.099 55 V C 1.870 177.978 176.094 0.023 0.000 0.898 55 V CA 0.464 62.762 62.300 -0.004 0.000 1.288 55 V CB -0.571 31.246 31.823 -0.010 0.000 2.171 55 V HN 0.677 nan 8.190 nan 0.000 0.497 56 Q N 1.078 120.893 119.800 0.025 0.000 2.291 56 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 56 Q C 1.894 177.944 176.000 0.083 0.000 0.976 56 Q CA 2.068 57.900 55.803 0.048 0.000 0.875 56 Q CB -0.550 28.207 28.738 0.031 0.000 0.927 56 Q HN 0.556 nan 8.270 nan 0.000 0.450 57 K N -0.928 119.507 120.400 0.059 0.000 2.160 57 K HA -0.180 4.140 4.320 0.000 0.000 0.206 57 K C 1.586 178.284 176.600 0.163 0.000 1.047 57 K CA 1.345 57.677 56.287 0.075 0.000 0.930 57 K CB -0.204 32.308 32.500 0.020 0.000 0.720 57 K HN 0.308 nan 8.250 nan 0.000 0.450 58 A N 0.185 123.087 122.820 0.136 0.000 1.975 58 A HA 0.078 4.398 4.320 0.000 0.000 0.215 58 A C 2.215 179.939 177.584 0.233 0.000 1.170 58 A CA 1.081 53.230 52.037 0.188 0.000 0.656 58 A CB -0.548 18.520 19.000 0.114 0.000 0.821 58 A HN 0.480 nan 8.150 nan 0.000 0.449 59 G N -1.785 107.121 108.800 0.176 0.000 2.535 59 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 59 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 59 G C 1.335 176.340 174.900 0.174 0.000 1.122 59 G CA 1.146 46.338 45.100 0.152 0.000 0.769 59 G HN 0.579 nan 8.290 nan 0.000 0.549 60 Y N -0.071 120.295 120.300 0.110 0.000 2.314 60 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 60 Y C 2.255 178.237 175.900 0.138 0.000 1.129 60 Y CA 0.972 59.132 58.100 0.099 0.000 1.201 60 Y CB -0.261 38.258 38.460 0.098 0.000 0.999 60 Y HN 0.288 nan 8.280 nan 0.000 0.541 61 Y N 0.377 120.710 120.300 0.055 0.000 2.352 61 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 61 Y C 2.085 177.958 175.900 -0.046 0.000 1.136 61 Y CA 0.968 59.068 58.100 0.000 0.000 1.227 61 Y CB -0.463 38.070 38.460 0.121 0.000 0.991 61 Y HN 0.100 nan 8.280 nan 0.000 0.545 62 A N 0.282 123.129 122.820 0.045 0.000 2.215 62 A HA 0.065 4.385 4.320 0.000 0.000 0.208 62 A C 1.387 178.895 177.584 -0.127 0.000 1.296 62 A CA 0.397 52.424 52.037 -0.018 0.000 0.918 62 A CB -0.715 18.343 19.000 0.097 0.000 0.806 62 A HN 0.482 nan 8.150 nan 0.000 0.490 63 R N -0.705 119.635 120.500 -0.267 0.000 2.668 63 R HA 0.318 4.658 4.340 0.000 0.000 0.435 63 R C -0.274 175.838 176.300 -0.312 0.000 1.059 63 R CA -0.054 55.889 56.100 -0.260 0.000 1.073 63 R CB 0.336 30.452 30.300 -0.306 0.000 1.401 63 R HN 0.239 nan 8.270 nan 0.000 0.590 64 R N -0.513 119.761 120.500 -0.376 0.000 2.780 64 R HA 0.123 4.463 4.340 0.000 0.000 0.280 64 R C -1.481 174.558 176.300 -0.434 0.000 1.016 64 R CA -1.142 54.752 56.100 -0.343 0.000 0.854 64 R CB 0.847 30.948 30.300 -0.332 0.000 1.293 64 R HN 0.203 nan 8.270 nan 0.000 0.483 65 N N 1.074 119.599 118.700 -0.292 0.000 2.568 65 N HA -0.187 4.553 4.740 0.000 0.000 0.277 65 N C -1.412 174.000 175.510 -0.164 0.000 1.200 65 N CA 0.737 53.656 53.050 -0.218 0.000 0.702 65 N CB -0.232 38.093 38.487 -0.270 0.000 0.889 65 N HN 0.309 nan 8.380 nan 0.000 0.546 66 M N 1.334 120.870 119.600 -0.107 0.000 2.518 66 M HA 0.575 5.055 4.480 0.000 0.000 0.300 66 M C -0.567 175.707 176.300 -0.043 0.000 1.175 66 M CA -0.971 54.288 55.300 -0.069 0.000 0.890 66 M CB 1.836 34.394 32.600 -0.071 0.000 1.710 66 M HN -0.000 nan 8.290 nan 0.000 0.453 67 V N 0.632 120.531 119.914 -0.025 0.000 2.735 67 V HA 0.338 4.458 4.120 0.000 0.000 0.310 67 V C 0.079 176.165 176.094 -0.013 0.000 1.061 67 V CA -0.905 61.385 62.300 -0.017 0.000 0.913 67 V CB 2.071 33.891 31.823 -0.006 0.000 1.005 67 V HN 0.890 nan 8.190 nan 0.000 0.428 68 E N 2.739 122.931 120.200 -0.013 0.000 1.833 68 E HA 0.250 4.600 4.350 0.000 0.000 0.258 68 E C -1.085 175.511 176.600 -0.007 0.000 1.257 68 E CA 0.039 56.432 56.400 -0.011 0.000 1.003 68 E CB 0.231 29.924 29.700 -0.012 0.000 1.068 68 E HN 0.525 nan 8.360 nan 0.000 0.422 69 V N 6.501 126.411 119.914 -0.007 0.000 2.538 69 V HA 0.180 4.300 4.120 0.000 0.000 0.265 69 V C -1.972 174.117 176.094 -0.010 0.000 0.977 69 V CA -1.171 61.127 62.300 -0.005 0.000 0.852 69 V CB 0.949 32.776 31.823 0.006 0.000 1.058 69 V HN 0.572 nan 8.190 nan 0.000 0.462 70 P HA 0.241 nan 4.420 nan 0.000 0.262 70 P C -0.629 176.659 177.300 -0.019 0.000 1.339 70 P CA -0.048 63.041 63.100 -0.018 0.000 0.706 70 P CB 0.448 32.137 31.700 -0.020 0.000 1.424 71 L N -1.506 119.704 121.223 -0.022 0.000 2.371 71 L HA 0.351 4.691 4.340 0.000 0.000 0.262 71 L C -1.078 175.776 176.870 -0.027 0.000 1.006 71 L CA -0.172 54.654 54.840 -0.023 0.000 0.818 71 L CB 1.984 44.031 42.059 -0.021 0.000 1.354 71 L HN 0.112 nan 8.230 nan 0.000 0.415 72 Q N 3.403 123.185 119.800 -0.030 0.000 2.628 72 Q HA 0.290 4.630 4.340 0.000 0.000 0.397 72 Q C 0.233 176.216 176.000 -0.028 0.000 0.916 72 Q CA 0.040 55.822 55.803 -0.034 0.000 1.071 72 Q CB 0.061 28.770 28.738 -0.050 0.000 1.367 72 Q HN 0.870 nan 8.270 nan 0.000 0.404 73 N N -0.152 118.534 118.700 -0.022 0.000 2.857 73 N HA -0.342 4.398 4.740 0.000 0.000 0.242 73 N C 0.744 176.244 175.510 -0.017 0.000 0.983 73 N CA 0.787 53.826 53.050 -0.018 0.000 0.934 73 N CB -0.308 38.169 38.487 -0.018 0.000 1.115 73 N HN 0.712 nan 8.380 nan 0.000 0.593 74 G N -1.336 107.453 108.800 -0.018 0.000 3.038 74 G HA2 -0.226 3.734 3.960 0.000 0.000 0.197 74 G HA3 -0.226 3.734 3.960 0.000 0.000 0.197 74 G C 0.068 174.959 174.900 -0.016 0.000 1.925 74 G CA 0.477 45.568 45.100 -0.015 0.000 1.405 74 G HN 0.610 nan 8.290 nan 0.000 0.524 75 T N 2.328 116.872 114.554 -0.017 0.000 2.855 75 T HA 0.455 4.805 4.350 0.000 0.000 0.322 75 T C 1.063 175.743 174.700 -0.032 0.000 1.088 75 T CA 0.447 62.536 62.100 -0.018 0.000 1.104 75 T CB -0.156 68.702 68.868 -0.017 0.000 0.996 75 T HN 0.956 nan 8.240 nan 0.000 0.549 76 I N 3.646 124.197 120.570 -0.031 0.000 2.532 76 I HA 0.388 4.558 4.170 0.000 0.000 0.292 76 I C -1.364 174.678 176.117 -0.124 0.000 1.014 76 I CA -2.503 58.760 61.300 -0.061 0.000 1.340 76 I CB 1.164 39.157 38.000 -0.011 0.000 1.422 76 I HN 0.428 nan 8.210 nan 0.000 0.528 77 P HA -0.134 nan 4.420 nan 0.000 0.221 77 P C -0.315 176.747 177.300 -0.396 0.000 1.145 77 P CA 1.729 64.578 63.100 -0.417 0.000 0.795 77 P CB -0.185 31.145 31.700 -0.616 0.000 0.775 78 H N -3.177 115.896 119.070 0.004 0.000 3.150 78 H HA 0.522 5.078 4.556 0.000 0.000 0.270 78 H C -0.840 174.493 175.328 0.007 0.000 1.573 78 H CA -0.863 55.188 56.048 0.005 0.000 1.195 78 H CB -0.537 29.228 29.762 0.005 0.000 1.874 78 H HN -0.360 nan 8.280 nan 0.000 0.691 79 E N 0.775 121.097 120.200 0.203 0.000 3.105 79 E HA 0.286 4.636 4.350 0.000 0.000 0.219 79 E C -0.369 176.252 176.600 0.034 0.000 1.064 79 E CA -0.208 56.250 56.400 0.098 0.000 1.342 79 E CB -0.125 29.609 29.700 0.057 0.000 1.295 79 E HN 0.511 nan 8.360 nan 0.000 0.438 80 I N -2.028 118.549 120.570 0.012 0.000 2.472 80 I HA 0.420 4.590 4.170 0.000 0.000 0.290 80 I C -0.118 176.002 176.117 0.005 0.000 1.016 80 I CA -0.337 60.919 61.300 -0.075 0.000 1.348 80 I CB 1.087 38.948 38.000 -0.233 0.000 1.417 80 I HN -0.031 nan 8.210 nan 0.000 0.521 81 E N 5.069 125.270 120.200 0.002 0.000 4.090 81 E HA 0.231 4.581 4.350 0.000 0.000 0.235 81 E C -1.072 175.548 176.600 0.033 0.000 1.187 81 E CA -0.465 55.952 56.400 0.028 0.000 1.308 81 E CB 1.347 31.064 29.700 0.029 0.000 1.222 81 E HN 0.534 nan 8.360 nan 0.000 0.414 82 V N 2.230 122.162 119.914 0.030 0.000 2.644 82 V HA -0.086 4.034 4.120 0.000 0.000 0.305 82 V C 0.651 176.799 176.094 0.090 0.000 1.053 82 V CA 0.494 62.821 62.300 0.045 0.000 1.186 82 V CB -0.153 31.688 31.823 0.029 0.000 0.895 82 V HN 0.467 nan 8.190 nan 0.000 0.490 83 E N 4.230 124.492 120.200 0.104 0.000 2.212 83 E HA 0.733 5.083 4.350 0.000 0.000 0.270 83 E C -1.020 175.723 176.600 0.239 0.000 0.956 83 E CA -0.783 55.703 56.400 0.143 0.000 0.825 83 E CB 2.085 31.842 29.700 0.095 0.000 1.167 83 E HN 0.442 nan 8.360 nan 0.000 0.400 84 F N 1.478 121.461 119.950 0.054 0.000 3.482 84 F HA 0.485 5.012 4.527 0.000 0.000 0.383 84 F C -0.220 175.605 175.800 0.042 0.000 1.242 84 F CA 0.586 58.599 58.000 0.022 0.000 1.339 84 F CB 0.950 39.942 39.000 -0.014 0.000 1.855 84 F HN 0.897 nan 8.300 nan 0.000 0.731 85 G N 3.112 111.705 108.800 -0.345 0.000 2.178 85 G HA2 0.463 4.423 3.960 0.000 0.000 0.147 85 G HA3 0.463 4.423 3.960 0.000 0.000 0.147 85 G C -0.927 173.929 174.900 -0.072 0.000 1.245 85 G CA -0.097 44.843 45.100 -0.267 0.000 1.275 85 G HN 1.527 nan 8.290 nan 0.000 0.491 86 A N -0.028 122.808 122.820 0.026 0.000 3.308 86 A HA 0.806 5.126 4.320 0.000 0.000 0.275 86 A C 0.144 177.742 177.584 0.023 0.000 0.950 86 A CA 1.043 53.086 52.037 0.011 0.000 0.987 86 A CB 0.203 19.202 19.000 -0.002 0.000 1.146 86 A HN 1.323 nan 8.150 nan 0.000 0.488 87 S N 0.228 115.957 115.700 0.049 0.000 2.690 87 S HA 0.731 5.201 4.470 0.000 0.000 0.291 87 S C -0.096 174.519 174.600 0.025 0.000 1.138 87 S CA -0.571 57.648 58.200 0.032 0.000 1.013 87 S CB 1.538 64.789 63.200 0.086 0.000 1.053 87 S HN 0.489 nan 8.310 nan 0.000 0.539 88 K N 1.927 122.334 120.400 0.012 0.000 2.767 88 K HA 0.393 4.713 4.320 0.000 0.000 0.286 88 K C -1.960 174.646 176.600 0.009 0.000 1.177 88 K CA -0.130 56.164 56.287 0.012 0.000 1.078 88 K CB 0.401 32.903 32.500 0.004 0.000 1.358 88 K HN 0.409 nan 8.250 nan 0.000 0.531 89 I N 3.136 123.717 120.570 0.019 0.000 2.934 89 I HA 0.477 4.647 4.170 0.000 0.000 0.306 89 I C -1.007 175.122 176.117 0.021 0.000 1.110 89 I CA -1.074 60.236 61.300 0.017 0.000 1.019 89 I CB 2.486 40.498 38.000 0.021 0.000 1.227 89 I HN 0.228 nan 8.210 nan 0.000 0.434 90 V N 6.360 126.285 119.914 0.019 0.000 2.495 90 V HA 0.562 4.682 4.120 0.000 0.000 0.298 90 V C -0.299 175.810 176.094 0.025 0.000 1.031 90 V CA -0.569 61.744 62.300 0.020 0.000 0.871 90 V CB 1.855 33.688 31.823 0.015 0.000 0.988 90 V HN 0.431 nan 8.190 nan 0.000 0.432 91 L N 4.362 125.604 121.223 0.030 0.000 2.401 91 L HA 0.811 5.151 4.340 0.000 0.000 0.266 91 L C -0.463 176.431 176.870 0.040 0.000 0.991 91 L CA -0.675 54.187 54.840 0.037 0.000 0.818 91 L CB 2.239 44.328 42.059 0.050 0.000 1.321 91 L HN 0.462 nan 8.230 nan 0.000 0.413 92 K N 3.247 123.670 120.400 0.038 0.000 2.575 92 K HA 0.289 4.609 4.320 0.000 0.000 0.255 92 K C -2.909 173.709 176.600 0.030 0.000 0.953 92 K CA -1.396 54.914 56.287 0.037 0.000 0.840 92 K CB 3.035 35.551 32.500 0.027 0.000 1.303 92 K HN 0.151 nan 8.250 nan 0.000 0.438 93 P HA 0.070 nan 4.420 nan 0.000 0.263 93 P C -0.090 177.216 177.300 0.010 0.000 1.345 93 P CA -0.050 63.059 63.100 0.015 0.000 1.119 93 P CB -0.019 31.685 31.700 0.008 0.000 1.363 94 A N 4.352 127.178 122.820 0.009 0.000 2.547 94 A HA 0.351 4.671 4.320 0.000 0.000 0.233 94 A C 1.009 178.595 177.584 0.003 0.000 1.067 94 A CA 0.110 52.151 52.037 0.007 0.000 0.763 94 A CB -0.163 18.841 19.000 0.006 0.000 1.007 94 A HN 0.637 nan 8.150 nan 0.000 0.506 95 A N 2.760 125.582 122.820 0.003 0.000 2.455 95 A HA 0.481 4.801 4.320 0.000 0.000 0.244 95 A C -2.197 175.387 177.584 -0.001 0.000 1.099 95 A CA -0.735 51.303 52.037 0.001 0.000 0.786 95 A CB -0.849 18.152 19.000 0.002 0.000 1.051 95 A HN 0.656 nan 8.150 nan 0.000 0.508 96 P HA 0.358 nan 4.420 nan 0.000 0.267 96 P C 0.439 177.738 177.300 -0.002 0.000 1.205 96 P CA 1.790 64.888 63.100 -0.003 0.000 0.765 96 P CB 0.670 32.367 31.700 -0.004 0.000 0.828 97 G N 1.483 110.281 108.800 -0.002 0.000 2.392 97 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 97 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 97 G C 0.470 175.369 174.900 -0.001 0.000 1.097 97 G CA 0.095 45.194 45.100 -0.002 0.000 0.840 97 G HN 0.451 nan 8.290 nan 0.000 0.492 98 T N -0.825 113.729 114.554 -0.001 0.000 3.610 98 T HA 0.752 5.102 4.350 0.000 0.000 0.209 98 T C 1.497 176.197 174.700 0.001 0.000 0.889 98 T CA 1.528 63.628 62.100 0.001 0.000 1.469 98 T CB 0.334 69.203 68.868 0.002 0.000 1.557 98 T HN 2.087 nan 8.240 nan 0.000 0.431 99 G N 0.111 108.912 108.800 0.001 0.000 2.293 99 G HA2 0.055 4.015 3.960 0.000 0.000 0.282 99 G HA3 0.055 4.015 3.960 0.000 0.000 0.282 99 G C -1.000 173.902 174.900 0.002 0.000 1.299 99 G CA -0.403 44.698 45.100 0.001 0.000 1.018 99 G HN 0.436 nan 8.290 nan 0.000 0.478 100 V N 1.266 121.182 119.914 0.003 0.000 2.836 100 V HA 0.286 4.406 4.120 0.000 0.000 0.368 100 V C 0.851 176.948 176.094 0.005 0.000 1.452 100 V CA 0.214 62.517 62.300 0.005 0.000 1.586 100 V CB -0.675 31.151 31.823 0.005 0.000 1.436 100 V HN 0.444 nan 8.190 nan 0.000 0.541 101 I N 1.684 122.257 120.570 0.005 0.000 2.664 101 I HA 0.439 4.609 4.170 0.000 0.000 0.291 101 I C 1.059 177.181 176.117 0.007 0.000 1.120 101 I CA 0.123 61.427 61.300 0.005 0.000 1.503 101 I CB -0.184 37.818 38.000 0.005 0.000 1.506 101 I HN 0.440 nan 8.210 nan 0.000 0.621 102 A N 1.633 124.458 122.820 0.008 0.000 2.580 102 A HA 0.844 5.164 4.320 0.000 0.000 0.275 102 A C 0.700 178.289 177.584 0.008 0.000 1.321 102 A CA -0.334 51.709 52.037 0.010 0.000 0.924 102 A CB -0.186 18.822 19.000 0.013 0.000 1.512 102 A HN 0.422 nan 8.150 nan 0.000 0.492 103 G N -2.217 106.588 108.800 0.008 0.000 2.594 103 G HA2 0.462 4.422 3.960 0.000 0.000 0.243 103 G HA3 0.462 4.422 3.960 0.000 0.000 0.243 103 G C 1.015 175.917 174.900 0.003 0.000 1.229 103 G CA 0.341 45.444 45.100 0.004 0.000 0.843 103 G HN 1.411 nan 8.290 nan 0.000 0.578 104 A N 0.806 123.626 122.820 0.000 0.000 2.024 104 A HA 0.010 4.330 4.320 0.000 0.000 0.220 104 A C 2.296 179.880 177.584 0.000 0.000 1.164 104 A CA 1.957 53.994 52.037 0.000 0.000 0.643 104 A CB -0.203 18.796 19.000 -0.003 0.000 0.806 104 A HN 0.535 nan 8.150 nan 0.000 0.451 105 V N -0.563 119.349 119.914 -0.002 0.000 2.436 105 V HA -0.033 4.087 4.120 0.000 0.000 0.240 105 V C -0.439 175.660 176.094 0.007 0.000 1.040 105 V CA 1.382 63.681 62.300 -0.003 0.000 1.052 105 V CB -1.353 30.459 31.823 -0.017 0.000 0.707 105 V HN 0.284 nan 8.190 nan 0.000 0.469 106 P HA -0.157 nan 4.420 nan 0.000 0.221 106 P C 1.582 178.895 177.300 0.022 0.000 1.145 106 P CA 1.270 64.382 63.100 0.020 0.000 0.795 106 P CB -0.041 31.671 31.700 0.021 0.000 0.775 107 R N 0.378 120.887 120.500 0.016 0.000 2.205 107 R HA -0.222 4.118 4.340 0.000 0.000 0.221 107 R C 2.090 178.401 176.300 0.019 0.000 1.101 107 R CA 2.356 58.465 56.100 0.015 0.000 0.869 107 R CB -1.201 29.105 30.300 0.011 0.000 0.815 107 R HN 0.069 nan 8.270 nan 0.000 0.434 108 A N 0.867 123.699 122.820 0.019 0.000 1.948 108 A HA -0.168 4.152 4.320 0.000 0.000 0.220 108 A C 2.262 179.865 177.584 0.033 0.000 1.177 108 A CA 1.894 53.946 52.037 0.024 0.000 0.636 108 A CB -0.721 18.293 19.000 0.024 0.000 0.815 108 A HN 0.531 nan 8.150 nan 0.000 0.449 109 I N -1.076 119.516 120.570 0.036 0.000 2.567 109 I HA -0.172 3.998 4.170 0.000 0.000 0.257 109 I C 1.272 177.417 176.117 0.046 0.000 1.184 109 I CA 0.978 62.307 61.300 0.049 0.000 1.451 109 I CB -0.149 37.884 38.000 0.054 0.000 1.089 109 I HN 0.251 nan 8.210 nan 0.000 0.441 110 L N -0.821 120.422 121.223 0.035 0.000 3.016 110 L HA 0.202 4.542 4.340 0.000 0.000 0.267 110 L C 1.744 178.626 176.870 0.019 0.000 1.182 110 L CA -0.012 54.845 54.840 0.029 0.000 0.997 110 L CB 0.078 42.154 42.059 0.027 0.000 1.354 110 L HN 0.062 nan 8.230 nan 0.000 0.569 111 E N 1.019 121.231 120.200 0.019 0.000 2.107 111 E HA -0.028 4.322 4.350 0.000 0.000 0.191 111 E C 1.033 177.638 176.600 0.008 0.000 0.982 111 E CA 0.803 57.211 56.400 0.013 0.000 0.809 111 E CB 0.213 29.922 29.700 0.015 0.000 0.756 111 E HN 0.406 nan 8.360 nan 0.000 0.459 112 L N 0.608 121.838 121.223 0.012 0.000 2.821 112 L HA 0.111 4.451 4.340 0.000 0.000 0.239 112 L C 0.762 177.628 176.870 -0.007 0.000 1.391 112 L CA -0.239 54.602 54.840 0.002 0.000 1.231 112 L CB 0.024 42.091 42.059 0.012 0.000 1.598 112 L HN 0.114 nan 8.230 nan 0.000 0.428 113 A N -0.645 122.171 122.820 -0.007 0.000 2.377 113 A HA 0.473 4.793 4.320 0.000 0.000 0.174 113 A C 1.053 178.628 177.584 -0.014 0.000 1.663 113 A CA 0.458 52.489 52.037 -0.010 0.000 1.219 113 A CB 0.475 19.475 19.000 0.000 0.000 1.499 113 A HN 0.414 nan 8.150 nan 0.000 0.481 114 G N 0.020 108.813 108.800 -0.011 0.000 2.738 114 G HA2 0.147 4.107 3.960 0.000 0.000 0.262 114 G HA3 0.147 4.107 3.960 0.000 0.000 0.262 114 G C -0.517 174.378 174.900 -0.009 0.000 1.032 114 G CA 0.035 45.128 45.100 -0.012 0.000 1.278 114 G HN 1.224 nan 8.290 nan 0.000 0.537 115 V N 0.878 120.789 119.914 -0.005 0.000 2.962 115 V HA 0.936 5.056 4.120 0.000 0.000 0.313 115 V C 0.608 176.701 176.094 -0.003 0.000 1.099 115 V CA 0.174 62.472 62.300 -0.004 0.000 0.971 115 V CB 2.392 34.215 31.823 0.000 0.000 1.028 115 V HN 1.243 nan 8.190 nan 0.000 0.430 116 T N 0.398 114.950 114.554 -0.003 0.000 4.824 116 T HA 0.167 4.517 4.350 0.000 0.000 0.323 116 T C -0.647 174.052 174.700 -0.002 0.000 0.887 116 T CA -0.079 62.020 62.100 -0.002 0.000 0.781 116 T CB -0.396 68.470 68.868 -0.003 0.000 0.884 116 T HN 0.783 nan 8.240 nan 0.000 0.399 117 D N 1.579 121.977 120.400 -0.002 0.000 2.785 117 D HA 0.364 5.004 4.640 0.000 0.000 0.324 117 D C -0.143 176.157 176.300 -0.001 0.000 1.523 117 D CA 0.033 54.031 54.000 -0.003 0.000 0.789 117 D CB 0.999 41.795 40.800 -0.007 0.000 1.171 117 D HN 0.509 nan 8.370 nan 0.000 0.447 118 I N 0.188 120.760 120.570 0.003 0.000 2.994 118 I HA 0.434 4.604 4.170 0.000 0.000 0.306 118 I C -0.895 175.227 176.117 0.009 0.000 1.195 118 I CA -0.887 60.417 61.300 0.007 0.000 1.001 118 I CB 2.729 40.734 38.000 0.010 0.000 1.244 118 I HN -0.315 nan 8.210 nan 0.000 0.437 119 L N 2.284 123.514 121.223 0.011 0.000 2.341 119 L HA 0.775 5.115 4.340 0.000 0.000 0.267 119 L C -0.795 176.084 176.870 0.014 0.000 1.009 119 L CA -0.311 54.536 54.840 0.011 0.000 0.819 119 L CB 2.470 44.534 42.059 0.009 0.000 1.323 119 L HN 0.548 nan 8.230 nan 0.000 0.425 120 T N 1.189 115.751 114.554 0.013 0.000 3.483 120 T HA 0.259 4.609 4.350 0.000 0.000 0.329 120 T C -1.135 173.572 174.700 0.011 0.000 1.014 120 T CA -0.680 61.429 62.100 0.015 0.000 1.056 120 T CB 1.490 70.369 68.868 0.018 0.000 1.090 120 T HN 0.276 nan 8.240 nan 0.000 0.460 121 K N 1.997 122.403 120.400 0.011 0.000 2.138 121 K HA 0.464 4.784 4.320 0.000 0.000 0.263 121 K C -0.068 176.536 176.600 0.007 0.000 0.965 121 K CA -0.619 55.673 56.287 0.007 0.000 0.868 121 K CB 0.856 33.360 32.500 0.007 0.000 1.083 121 K HN 0.488 nan 8.250 nan 0.000 0.443 122 E N 3.888 124.089 120.200 0.003 0.000 2.232 122 E HA 0.127 4.477 4.350 0.000 0.000 0.296 122 E C -0.540 176.059 176.600 -0.001 0.000 1.372 122 E CA -0.058 56.342 56.400 -0.001 0.000 1.527 122 E CB -0.054 29.642 29.700 -0.006 0.000 1.424 122 E HN 0.350 nan 8.360 nan 0.000 0.485 123 L N 2.133 123.357 121.223 0.002 0.000 2.505 123 L HA 0.241 4.581 4.340 0.000 0.000 0.279 123 L C 0.777 177.648 176.870 0.001 0.000 1.211 123 L CA -0.110 54.731 54.840 0.002 0.000 1.059 123 L CB -0.313 41.748 42.059 0.004 0.000 1.340 123 L HN 0.478 nan 8.230 nan 0.000 0.447 124 G N 0.457 109.256 108.800 -0.003 0.000 2.392 124 G HA2 0.124 4.084 3.960 0.000 0.000 0.260 124 G HA3 0.124 4.084 3.960 0.000 0.000 0.260 124 G C -0.968 173.927 174.900 -0.009 0.000 1.226 124 G CA -0.100 44.997 45.100 -0.004 0.000 0.913 124 G HN 0.246 nan 8.290 nan 0.000 0.483 125 S N -0.994 114.699 115.700 -0.012 0.000 2.484 125 S HA 0.652 5.122 4.470 0.000 0.000 0.256 125 S C 0.091 174.679 174.600 -0.022 0.000 1.223 125 S CA -0.032 58.159 58.200 -0.016 0.000 1.002 125 S CB 0.264 63.453 63.200 -0.017 0.000 1.043 125 S HN 0.547 nan 8.310 nan 0.000 0.517 126 R N 1.390 121.875 120.500 -0.026 0.000 2.502 126 R HA 0.505 4.845 4.340 0.000 0.000 0.300 126 R C -1.305 174.969 176.300 -0.043 0.000 0.984 126 R CA -0.604 55.477 56.100 -0.032 0.000 0.882 126 R CB 1.140 31.426 30.300 -0.024 0.000 1.180 126 R HN 0.521 nan 8.270 nan 0.000 0.444 127 N N 3.551 122.214 118.700 -0.061 0.000 3.357 127 N HA 0.034 4.774 4.740 0.000 0.000 0.206 127 N C -2.295 173.146 175.510 -0.115 0.000 1.458 127 N CA -0.940 52.061 53.050 -0.083 0.000 0.776 127 N CB 1.534 39.963 38.487 -0.096 0.000 1.626 127 N HN 0.285 nan 8.380 nan 0.000 0.644 128 P HA -0.143 nan 4.420 nan 0.000 0.219 128 P C 1.103 178.315 177.300 -0.147 0.000 1.145 128 P CA 1.120 64.168 63.100 -0.087 0.000 0.813 128 P CB 0.716 32.387 31.700 -0.048 0.000 0.771 129 I N -0.979 119.467 120.570 -0.207 0.000 3.132 129 I HA 0.053 4.223 4.170 0.000 0.000 0.255 129 I C 1.634 177.212 176.117 -0.898 0.000 1.118 129 I CA 0.302 61.382 61.300 -0.367 0.000 1.463 129 I CB -0.633 37.269 38.000 -0.163 0.000 1.356 129 I HN -0.223 nan 8.210 nan 0.000 0.463 130 N N 1.629 119.987 118.700 -0.570 0.000 2.551 130 N HA 0.028 4.768 4.740 0.000 0.000 0.199 130 N C 0.922 176.211 175.510 -0.368 0.000 1.277 130 N CA 0.834 53.573 53.050 -0.517 0.000 0.870 130 N CB 0.675 39.090 38.487 -0.120 0.000 1.028 130 N HN 0.383 nan 8.380 nan 0.000 0.452 131 I N -1.157 119.169 120.570 -0.408 0.000 4.578 131 I HA 0.098 4.268 4.170 0.000 0.000 0.312 131 I C 1.938 177.966 176.117 -0.148 0.000 1.224 131 I CA 0.196 61.387 61.300 -0.182 0.000 1.318 131 I CB -1.053 36.880 38.000 -0.112 0.000 1.388 131 I HN -0.126 nan 8.210 nan 0.000 0.461 132 A N 0.704 123.388 122.820 -0.227 0.000 2.076 132 A HA -0.202 4.118 4.320 0.000 0.000 0.220 132 A C 2.087 179.703 177.584 0.054 0.000 1.160 132 A CA 1.344 53.329 52.037 -0.086 0.000 0.653 132 A CB -1.020 17.929 19.000 -0.085 0.000 0.801 132 A HN 0.492 nan 8.150 nan 0.000 0.455 133 Y N -0.179 120.153 120.300 0.053 0.000 2.151 133 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 133 Y C 2.942 178.894 175.900 0.086 0.000 1.166 133 Y CA 0.391 58.539 58.100 0.081 0.000 1.163 133 Y CB -0.438 38.071 38.460 0.083 0.000 0.974 133 Y HN 0.401 nan 8.280 nan 0.000 0.511 134 A N 0.593 123.540 122.820 0.211 0.000 1.870 134 A HA -0.308 4.012 4.320 0.000 0.000 0.219 134 A C 2.239 179.896 177.584 0.120 0.000 1.224 134 A CA 2.865 54.986 52.037 0.140 0.000 0.650 134 A CB -1.470 17.579 19.000 0.082 0.000 0.836 134 A HN 0.438 nan 8.150 nan 0.000 0.454 135 T N 0.195 114.809 114.554 0.101 0.000 2.720 135 T HA -0.189 4.161 4.350 0.000 0.000 0.268 135 T C 1.995 176.757 174.700 0.104 0.000 1.037 135 T CA 1.833 63.986 62.100 0.088 0.000 1.144 135 T CB -0.326 68.585 68.868 0.072 0.000 0.864 135 T HN 0.359 nan 8.240 nan 0.000 0.444 136 M N 1.499 121.184 119.600 0.141 0.000 2.073 136 M HA -0.088 4.392 4.480 0.000 0.000 0.258 136 M C 2.255 178.619 176.300 0.106 0.000 1.070 136 M CA 1.532 56.918 55.300 0.143 0.000 1.103 136 M CB -1.394 31.332 32.600 0.211 0.000 1.321 136 M HN 0.201 nan 8.290 nan 0.000 0.405 137 E N 0.704 120.977 120.200 0.121 0.000 2.130 137 E HA -0.123 4.227 4.350 0.000 0.000 0.196 137 E C 2.166 178.792 176.600 0.043 0.000 0.998 137 E CA 1.687 58.129 56.400 0.070 0.000 0.806 137 E CB -0.888 28.878 29.700 0.110 0.000 0.738 137 E HN 0.572 nan 8.360 nan 0.000 0.459 138 A N 1.278 124.134 122.820 0.061 0.000 1.930 138 A HA -0.093 4.227 4.320 0.000 0.000 0.217 138 A C 2.407 180.028 177.584 0.062 0.000 1.175 138 A CA 0.936 53.004 52.037 0.051 0.000 0.627 138 A CB -0.641 18.396 19.000 0.063 0.000 0.815 138 A HN 0.169 nan 8.150 nan 0.000 0.443 139 L N -1.121 120.140 121.223 0.063 0.000 1.943 139 L HA -0.219 4.121 4.340 0.000 0.000 0.215 139 L C 2.737 179.632 176.870 0.041 0.000 1.074 139 L CA 2.010 56.885 54.840 0.057 0.000 0.759 139 L CB -0.624 41.471 42.059 0.059 0.000 0.888 139 L HN 0.389 nan 8.230 nan 0.000 0.433 140 R N -0.055 120.459 120.500 0.024 0.000 2.185 140 R HA -0.194 4.146 4.340 0.000 0.000 0.247 140 R C 1.415 177.717 176.300 0.003 0.000 1.159 140 R CA 1.456 57.557 56.100 0.002 0.000 0.988 140 R CB 0.049 30.334 30.300 -0.025 0.000 0.871 140 R HN 0.514 nan 8.270 nan 0.000 0.458 141 Q N -0.156 119.651 119.800 0.013 0.000 2.157 141 Q HA 0.160 4.500 4.340 0.000 0.000 0.229 141 Q C -0.627 175.410 176.000 0.061 0.000 0.827 141 Q CA -0.259 55.553 55.803 0.014 0.000 1.055 141 Q CB 0.951 29.678 28.738 -0.019 0.000 1.157 141 Q HN 0.267 nan 8.270 nan 0.000 0.482 142 L N 2.895 124.184 121.223 0.109 0.000 2.451 142 L HA 0.084 4.424 4.340 0.000 0.000 0.272 142 L C 0.156 177.178 176.870 0.253 0.000 1.258 142 L CA -0.156 54.831 54.840 0.245 0.000 1.132 142 L CB -0.091 42.058 42.059 0.151 0.000 1.361 142 L HN -0.028 nan 8.230 nan 0.000 0.438 143 R N 2.245 123.023 120.500 0.464 0.000 2.770 143 R HA -0.020 4.320 4.340 0.000 0.000 0.361 143 R C 0.411 176.778 176.300 0.112 0.000 0.860 143 R CA 0.090 56.396 56.100 0.343 0.000 1.071 143 R CB -1.001 29.522 30.300 0.371 0.000 0.907 143 R HN 0.427 nan 8.270 nan 0.000 0.403 144 T N 2.230 116.795 114.554 0.018 0.000 2.854 144 T HA -0.094 4.256 4.350 0.000 0.000 0.336 144 T C 1.650 176.306 174.700 -0.074 0.000 1.095 144 T CA 0.017 62.085 62.100 -0.054 0.000 1.118 144 T CB 0.845 69.698 68.868 -0.025 0.000 1.025 144 T HN 0.456 nan 8.240 nan 0.000 0.549 145 K N 0.895 121.237 120.400 -0.096 0.000 2.152 145 K HA -0.048 4.272 4.320 0.000 0.000 0.206 145 K C 1.235 177.813 176.600 -0.035 0.000 1.048 145 K CA 1.083 57.325 56.287 -0.075 0.000 0.933 145 K CB -0.187 32.272 32.500 -0.069 0.000 0.721 145 K HN 0.674 nan 8.250 nan 0.000 0.447 146 A N 1.501 124.304 122.820 -0.028 0.000 3.091 146 A HA 0.111 4.431 4.320 0.000 0.000 0.264 146 A C -0.723 176.858 177.584 -0.005 0.000 1.673 146 A CA -0.097 51.931 52.037 -0.015 0.000 1.362 146 A CB -0.014 18.977 19.000 -0.015 0.000 1.137 146 A HN 0.351 nan 8.150 nan 0.000 0.617 147 D N 0.278 120.680 120.400 0.002 0.000 2.672 147 D HA 0.072 4.712 4.640 0.000 0.000 0.321 147 D C 0.727 177.038 176.300 0.019 0.000 1.496 147 D CA 0.353 54.361 54.000 0.013 0.000 0.901 147 D CB 0.748 41.564 40.800 0.026 0.000 1.441 147 D HN 0.267 nan 8.370 nan 0.000 0.423 148 V N 0.082 120.004 119.914 0.013 0.000 3.029 148 V HA 0.013 4.133 4.120 0.000 0.000 0.230 148 V C 2.126 178.225 176.094 0.008 0.000 1.254 148 V CA 0.386 62.695 62.300 0.015 0.000 1.276 148 V CB 0.464 32.298 31.823 0.018 0.000 1.080 148 V HN -0.065 nan 8.190 nan 0.000 0.495 149 E N 1.061 121.264 120.200 0.004 0.000 2.209 149 E HA -0.218 4.132 4.350 0.000 0.000 0.196 149 E C 2.269 178.870 176.600 0.002 0.000 0.993 149 E CA 1.179 57.580 56.400 0.002 0.000 0.819 149 E CB -0.176 29.523 29.700 -0.001 0.000 0.745 149 E HN 0.203 nan 8.360 nan 0.000 0.477 150 R N -0.009 120.492 120.500 0.002 0.000 2.152 150 R HA -0.049 4.291 4.340 0.000 0.000 0.232 150 R C 1.864 178.165 176.300 0.003 0.000 1.117 150 R CA 0.967 57.068 56.100 0.002 0.000 0.981 150 R CB -0.260 30.041 30.300 0.002 0.000 0.870 150 R HN 0.341 nan 8.270 nan 0.000 0.451 151 L N -0.835 120.391 121.223 0.005 0.000 2.477 151 L HA 0.142 4.482 4.340 0.000 0.000 0.220 151 L C 2.432 179.304 176.870 0.004 0.000 1.106 151 L CA 0.186 55.029 54.840 0.005 0.000 0.851 151 L CB -0.204 41.859 42.059 0.007 0.000 0.994 151 L HN -0.001 nan 8.230 nan 0.000 0.462 152 R N 0.492 120.994 120.500 0.004 0.000 2.241 152 R HA -0.135 4.205 4.340 0.000 0.000 0.224 152 R C 1.841 178.142 176.300 0.002 0.000 1.101 152 R CA 1.133 57.235 56.100 0.003 0.000 0.995 152 R CB 0.177 30.479 30.300 0.003 0.000 0.870 152 R HN 0.344 nan 8.270 nan 0.000 0.463 153 K N -1.550 118.851 120.400 0.001 0.000 2.108 153 K HA 0.208 4.528 4.320 0.000 0.000 0.204 153 K C 0.757 177.357 176.600 0.001 0.000 1.036 153 K CA 0.839 57.126 56.287 0.001 0.000 0.965 153 K CB 0.546 33.047 32.500 0.000 0.000 0.804 153 K HN 0.218 nan 8.250 nan 0.000 0.454 154 G N 0.000 108.800 108.800 0.001 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.100 45.100 0.000 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925