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 2vum_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.685 174.700 -0.026 0.000 1.109 2 T CA 0.000 62.111 62.100 0.018 0.000 1.349 2 T CB 0.000 68.892 68.868 0.039 0.000 0.612 3 T N 4.041 118.513 114.554 -0.137 0.000 3.177 3 T HA -0.129 4.221 4.350 -0.000 0.000 0.439 3 T C -0.099 174.495 174.700 -0.178 0.000 0.771 3 T CA 0.790 62.758 62.100 -0.221 0.000 2.254 3 T CB -1.697 67.093 68.868 -0.131 0.000 1.667 3 T HN 0.504 nan 8.240 nan 0.000 0.619 4 F N -0.069 119.782 119.950 -0.166 0.000 2.373 4 F HA 0.793 5.320 4.527 -0.000 0.000 0.302 4 F C 0.660 176.241 175.800 -0.366 0.000 1.247 4 F CA -1.798 56.046 58.000 -0.260 0.000 1.169 4 F CB 0.569 39.394 39.000 -0.292 0.000 1.309 4 F HN 0.321 nan 8.300 nan 0.000 0.537 5 R N -0.232 120.294 120.500 0.042 0.000 2.888 5 R HA 0.567 4.907 4.340 -0.000 0.000 0.266 5 R C -0.759 175.449 176.300 -0.153 0.000 1.020 5 R CA -0.708 55.295 56.100 -0.162 0.000 0.963 5 R CB 1.694 31.925 30.300 -0.115 0.000 1.197 5 R HN 0.757 nan 8.270 nan 0.000 0.481 6 F N -0.320 119.615 119.950 -0.025 0.000 2.812 6 F HA 0.493 5.020 4.527 -0.000 0.000 0.169 6 F C 0.312 176.022 175.800 -0.150 0.000 1.243 6 F CA -0.675 57.278 58.000 -0.079 0.000 0.926 6 F CB 0.648 39.647 39.000 -0.002 0.000 2.170 6 F HN 0.537 nan 8.300 nan 0.000 0.587 7 C N 0.187 119.601 119.300 0.189 0.000 3.279 7 C HA 0.471 4.931 4.460 -0.000 0.000 0.386 7 C C -0.556 174.601 174.990 0.279 0.000 1.081 7 C CA -1.576 57.482 59.018 0.067 0.000 1.192 7 C CB 0.679 28.270 27.740 -0.247 0.000 1.552 7 C HN 0.804 nan 8.230 nan 0.000 0.559 8 R N 2.320 123.097 120.500 0.462 0.000 3.038 8 R HA 0.494 4.834 4.340 -0.000 0.000 0.263 8 R C 0.828 177.268 176.300 0.234 0.000 1.208 8 R CA 0.547 56.810 56.100 0.272 0.000 1.116 8 R CB 0.016 30.428 30.300 0.187 0.000 1.045 8 R HN 0.855 nan 8.270 nan 0.000 0.549 9 D N -1.341 119.140 120.400 0.135 0.000 4.473 9 D HA -0.254 4.386 4.640 -0.000 0.000 0.201 9 D C 0.662 177.010 176.300 0.080 0.000 0.853 9 D CA 2.105 56.164 54.000 0.099 0.000 1.930 9 D CB -1.211 39.661 40.800 0.120 0.000 1.102 9 D HN 0.733 nan 8.370 nan 0.000 0.417 10 C N 0.852 120.205 119.300 0.089 0.000 2.557 10 C HA 0.521 4.981 4.460 -0.000 0.000 0.281 10 C C 0.495 175.493 174.990 0.014 0.000 1.490 10 C CA -0.777 58.267 59.018 0.043 0.000 1.771 10 C CB -0.741 27.018 27.740 0.033 0.000 2.887 10 C HN 0.476 nan 8.230 nan 0.000 0.527 11 N N 3.180 121.895 118.700 0.024 0.000 2.903 11 N HA -0.220 4.520 4.740 -0.000 0.000 0.308 11 N C -0.334 175.081 175.510 -0.158 0.000 1.106 11 N CA 1.169 54.196 53.050 -0.038 0.000 0.793 11 N CB -0.639 37.809 38.487 -0.064 0.000 0.996 11 N HN 0.901 nan 8.380 nan 0.000 0.601 12 N N 0.200 118.826 118.700 -0.123 0.000 3.229 12 N HA 0.374 5.114 4.740 -0.000 0.000 0.315 12 N C -0.513 174.936 175.510 -0.102 0.000 1.520 12 N CA -0.849 52.111 53.050 -0.150 0.000 0.769 12 N CB 0.743 39.209 38.487 -0.035 0.000 1.766 12 N HN 0.231 nan 8.380 nan 0.000 0.618 13 M N 1.752 121.314 119.600 -0.063 0.000 2.241 13 M HA 0.325 4.805 4.480 -0.000 0.000 0.335 13 M C -1.356 174.872 176.300 -0.119 0.000 1.122 13 M CA 0.049 55.265 55.300 -0.141 0.000 1.164 13 M CB 0.402 32.830 32.600 -0.288 0.000 1.459 13 M HN 0.276 nan 8.290 nan 0.000 0.461 14 L N 5.508 126.511 121.223 -0.366 0.000 2.298 14 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 14 L C -1.489 175.132 176.870 -0.416 0.000 1.013 14 L CA -0.452 54.214 54.840 -0.290 0.000 0.824 14 L CB 0.709 42.526 42.059 -0.404 0.000 1.221 14 L HN 0.707 nan 8.230 nan 0.000 0.418 15 Y N 4.656 124.883 120.300 -0.122 0.000 2.342 15 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 15 Y C -1.948 174.031 175.900 0.131 0.000 1.067 15 Y CA -2.970 55.113 58.100 -0.029 0.000 1.128 15 Y CB 0.887 39.330 38.460 -0.028 0.000 1.200 15 Y HN 0.396 nan 8.280 nan 0.000 0.464 16 P HA 0.510 nan 4.420 nan 0.000 0.290 16 P C -0.952 176.447 177.300 0.165 0.000 1.275 16 P CA -0.723 62.586 63.100 0.347 0.000 0.841 16 P CB 2.144 34.069 31.700 0.375 0.000 1.042 17 R N 0.256 120.812 120.500 0.093 0.000 2.774 17 R HA 0.365 4.705 4.340 -0.000 0.000 0.272 17 R C -0.472 175.832 176.300 0.007 0.000 1.000 17 R CA -0.808 55.322 56.100 0.049 0.000 0.906 17 R CB 2.262 32.593 30.300 0.052 0.000 1.227 17 R HN 0.516 nan 8.270 nan 0.000 0.468 18 E N 1.169 121.371 120.200 0.004 0.000 2.249 18 E HA 0.013 4.363 4.350 -0.000 0.000 0.280 18 E C -0.928 175.667 176.600 -0.008 0.000 1.016 18 E CA -0.429 55.965 56.400 -0.011 0.000 0.830 18 E CB 1.091 30.787 29.700 -0.006 0.000 1.081 18 E HN 0.378 nan 8.360 nan 0.000 0.395 19 D N 4.967 125.357 120.400 -0.016 0.000 2.558 19 D HA 0.030 4.670 4.640 -0.000 0.000 0.221 19 D C 0.559 176.855 176.300 -0.007 0.000 1.143 19 D CA 0.126 54.121 54.000 -0.009 0.000 1.010 19 D CB 0.211 41.003 40.800 -0.014 0.000 1.068 19 D HN 0.445 nan 8.370 nan 0.000 0.511 20 K N 1.275 121.674 120.400 -0.003 0.000 1.974 20 K HA -0.245 4.075 4.320 -0.000 0.000 0.232 20 K C 1.654 178.253 176.600 -0.002 0.000 1.027 20 K CA 1.182 57.468 56.287 -0.002 0.000 1.049 20 K CB -0.211 32.289 32.500 0.001 0.000 0.732 20 K HN 0.337 nan 8.250 nan 0.000 0.452 21 E N 0.715 120.915 120.200 -0.000 0.000 2.253 21 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 21 E C 1.300 177.899 176.600 -0.001 0.000 1.014 21 E CA 1.286 57.686 56.400 -0.000 0.000 0.823 21 E CB -0.007 29.694 29.700 0.001 0.000 0.736 21 E HN 0.276 nan 8.360 nan 0.000 0.478 22 N N 0.476 119.175 118.700 -0.002 0.000 2.220 22 N HA -0.007 4.733 4.740 -0.000 0.000 0.195 22 N C -0.640 174.866 175.510 -0.006 0.000 1.123 22 N CA 0.019 53.068 53.050 -0.003 0.000 0.874 22 N CB 0.336 38.822 38.487 -0.002 0.000 0.995 22 N HN 0.081 nan 8.380 nan 0.000 0.498 23 N N 1.555 120.250 118.700 -0.008 0.000 2.568 23 N HA -0.198 4.542 4.740 -0.000 0.000 0.277 23 N C -0.672 174.827 175.510 -0.017 0.000 1.200 23 N CA 0.821 53.864 53.050 -0.011 0.000 0.702 23 N CB -0.754 37.728 38.487 -0.008 0.000 0.889 23 N HN 0.597 nan 8.380 nan 0.000 0.546 24 R N -1.843 118.641 120.500 -0.025 0.000 2.765 24 R HA 0.553 4.893 4.340 -0.000 0.000 0.277 24 R C -1.678 174.585 176.300 -0.062 0.000 1.028 24 R CA -1.120 54.957 56.100 -0.039 0.000 0.860 24 R CB 0.567 30.848 30.300 -0.032 0.000 1.270 24 R HN 0.019 nan 8.270 nan 0.000 0.484 25 L N 1.559 122.722 121.223 -0.101 0.000 2.312 25 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 25 L C -1.168 175.569 176.870 -0.221 0.000 1.070 25 L CA -0.420 54.317 54.840 -0.172 0.000 0.805 25 L CB 1.308 43.218 42.059 -0.248 0.000 1.174 25 L HN 0.622 nan 8.230 nan 0.000 0.434 26 L N 4.581 125.681 121.223 -0.205 0.000 2.323 26 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 26 L C -0.973 175.811 176.870 -0.145 0.000 1.012 26 L CA -0.593 54.164 54.840 -0.138 0.000 0.820 26 L CB 2.071 44.123 42.059 -0.012 0.000 1.334 26 L HN 0.542 nan 8.230 nan 0.000 0.427 27 F N 0.059 120.029 119.950 0.034 0.000 2.593 27 F HA 0.453 4.980 4.527 -0.000 0.000 0.320 27 F C 0.146 175.953 175.800 0.011 0.000 1.060 27 F CA -0.451 57.557 58.000 0.014 0.000 0.940 27 F CB 2.416 41.408 39.000 -0.012 0.000 1.268 27 F HN 0.568 nan 8.300 nan 0.000 0.475 28 E N -0.244 120.088 120.200 0.220 0.000 2.233 28 E HA 0.573 4.923 4.350 -0.000 0.000 0.223 28 E C -1.835 174.810 176.600 0.073 0.000 1.048 28 E CA -0.860 55.607 56.400 0.111 0.000 0.883 28 E CB 2.219 31.991 29.700 0.119 0.000 1.925 28 E HN 0.573 nan 8.360 nan 0.000 0.460 29 C N -0.379 118.954 119.300 0.055 0.000 3.082 29 C HA 0.597 5.057 4.460 -0.000 0.000 0.324 29 C C -0.833 174.116 174.990 -0.070 0.000 1.210 29 C CA -0.447 58.589 59.018 0.029 0.000 1.366 29 C CB 1.380 29.135 27.740 0.025 0.000 1.756 29 C HN 0.795 nan 8.230 nan 0.000 0.485 30 R N 2.839 123.224 120.500 -0.191 0.000 2.700 30 R HA 0.243 4.583 4.340 -0.000 0.000 0.377 30 R C 0.551 176.769 176.300 -0.137 0.000 1.130 30 R CA 0.017 55.975 56.100 -0.236 0.000 1.055 30 R CB 0.531 30.545 30.300 -0.477 0.000 1.387 30 R HN 0.813 nan 8.270 nan 0.000 0.580 31 T N -1.485 113.029 114.554 -0.067 0.000 2.989 31 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 31 T C 1.353 176.047 174.700 -0.009 0.000 0.981 31 T CA 0.310 62.389 62.100 -0.034 0.000 0.980 31 T CB 0.245 69.103 68.868 -0.017 0.000 1.133 31 T HN 0.466 nan 8.240 nan 0.000 0.489 32 C N -0.345 118.962 119.300 0.012 0.000 3.184 32 C HA 0.785 5.245 4.460 -0.000 0.000 0.090 32 C C 1.539 176.554 174.990 0.041 0.000 2.503 32 C CA 0.237 59.276 59.018 0.034 0.000 1.143 32 C CB 0.710 28.491 27.740 0.067 0.000 2.015 32 C HN 0.242 nan 8.230 nan 0.000 0.535 33 S N -2.010 113.740 115.700 0.084 0.000 2.227 33 S HA 0.182 4.652 4.470 -0.000 0.000 0.267 33 S C -0.073 174.628 174.600 0.169 0.000 0.987 33 S CA -0.375 57.879 58.200 0.089 0.000 1.448 33 S CB -0.701 62.535 63.200 0.060 0.000 1.118 33 S HN 0.677 nan 8.310 nan 0.000 0.555 34 Y N 3.334 123.654 120.300 0.034 0.000 3.142 34 Y HA 0.057 4.607 4.550 -0.000 0.000 0.347 34 Y C -0.858 175.081 175.900 0.065 0.000 1.269 34 Y CA 0.443 58.573 58.100 0.050 0.000 1.560 34 Y CB 0.358 38.852 38.460 0.058 0.000 1.220 34 Y HN 0.028 nan 8.280 nan 0.000 0.626 35 V N 6.022 126.425 119.914 0.815 0.000 2.752 35 V HA 0.230 4.350 4.120 -0.000 0.000 0.302 35 V C -1.157 175.212 176.094 0.458 0.000 1.133 35 V CA -0.869 61.686 62.300 0.425 0.000 0.919 35 V CB 1.911 33.865 31.823 0.218 0.000 1.026 35 V HN 0.760 nan 8.190 nan 0.000 0.429 36 E N 3.002 123.413 120.200 0.351 0.000 2.288 36 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 36 E C -0.440 176.270 176.600 0.183 0.000 0.885 36 E CA -0.927 55.661 56.400 0.313 0.000 0.767 36 E CB 2.571 32.502 29.700 0.385 0.000 1.220 36 E HN 0.778 nan 8.360 nan 0.000 0.427 37 E N 1.760 122.029 120.200 0.116 0.000 2.435 37 E HA 0.233 4.583 4.350 -0.000 0.000 0.256 37 E C -0.460 176.127 176.600 -0.022 0.000 1.245 37 E CA -0.587 55.827 56.400 0.024 0.000 0.989 37 E CB 0.465 30.178 29.700 0.022 0.000 0.983 37 E HN 0.559 nan 8.360 nan 0.000 0.480 38 A N 0.784 123.512 122.820 -0.153 0.000 2.409 38 A HA 0.362 4.682 4.320 -0.000 0.000 0.262 38 A C 0.991 178.559 177.584 -0.027 0.000 1.113 38 A CA 0.147 52.032 52.037 -0.254 0.000 0.790 38 A CB 0.648 19.447 19.000 -0.337 0.000 1.046 38 A HN 0.751 nan 8.150 nan 0.000 0.496 39 G N 0.694 109.556 108.800 0.103 0.000 2.396 39 G HA2 0.259 4.219 3.960 -0.000 0.000 0.214 39 G HA3 0.259 4.219 3.960 -0.000 0.000 0.214 39 G C 0.740 175.685 174.900 0.075 0.000 1.166 39 G CA 1.230 46.402 45.100 0.120 0.000 0.793 39 G HN 1.087 nan 8.290 nan 0.000 0.533 40 S N -0.888 114.860 115.700 0.080 0.000 2.579 40 S HA 0.541 5.011 4.470 -0.000 0.000 0.272 40 S C -2.111 172.507 174.600 0.030 0.000 1.141 40 S CA -0.905 57.327 58.200 0.053 0.000 0.843 40 S CB 2.145 65.388 63.200 0.071 0.000 1.122 40 S HN -0.053 nan 8.310 nan 0.000 0.468 41 P HA 0.112 nan 4.420 nan 0.000 0.233 41 P C 0.349 177.672 177.300 0.037 0.000 1.167 41 P CA 0.095 63.198 63.100 0.006 0.000 0.770 41 P CB -0.182 31.521 31.700 0.005 0.000 0.837 42 L N 0.560 121.821 121.223 0.064 0.000 2.367 42 L HA 0.105 4.445 4.340 -0.000 0.000 0.275 42 L C 0.936 177.895 176.870 0.148 0.000 1.129 42 L CA 0.374 55.267 54.840 0.088 0.000 0.839 42 L CB 0.854 42.958 42.059 0.075 0.000 1.133 42 L HN -0.295 nan 8.230 nan 0.000 0.453 43 V N 4.740 124.756 119.914 0.170 0.000 2.996 43 V HA 0.236 4.356 4.120 -0.000 0.000 0.235 43 V C -0.486 175.785 176.094 0.295 0.000 1.205 43 V CA 0.107 62.554 62.300 0.245 0.000 1.225 43 V CB -0.069 31.884 31.823 0.217 0.000 0.995 43 V HN 0.771 nan 8.190 nan 0.000 0.484 44 Y N 1.014 121.373 120.300 0.098 0.000 2.504 44 Y HA 0.746 5.296 4.550 -0.000 0.000 0.344 44 Y C -0.631 175.319 175.900 0.084 0.000 1.023 44 Y CA -1.570 56.584 58.100 0.091 0.000 1.020 44 Y CB 1.584 40.096 38.460 0.087 0.000 1.282 44 Y HN 0.092 nan 8.280 nan 0.000 0.454 45 R N 2.938 123.151 120.500 -0.479 0.000 2.771 45 R HA 0.336 4.676 4.340 -0.000 0.000 0.274 45 R C -0.970 174.935 176.300 -0.657 0.000 0.987 45 R CA -0.438 55.395 56.100 -0.445 0.000 0.908 45 R CB 1.524 31.720 30.300 -0.172 0.000 1.213 45 R HN 1.006 nan 8.270 nan 0.000 0.468 46 H N 1.134 119.907 119.070 -0.495 0.000 2.393 46 H HA 0.267 4.823 4.556 -0.000 0.000 0.301 46 H C -0.764 174.472 175.328 -0.154 0.000 1.019 46 H CA 1.022 56.874 56.048 -0.326 0.000 1.311 46 H CB 0.500 30.134 29.762 -0.213 0.000 1.475 46 H HN 0.744 nan 8.280 nan 0.000 0.572 47 E N 0.070 120.267 120.200 -0.005 0.000 5.927 47 E HA -0.179 4.171 4.350 -0.000 0.000 0.230 47 E C -0.181 176.417 176.600 -0.002 0.000 1.566 47 E CA 0.297 56.686 56.400 -0.018 0.000 1.286 47 E CB -0.688 28.977 29.700 -0.058 0.000 0.975 47 E HN 0.538 nan 8.360 nan 0.000 0.314 48 L N 4.045 125.300 121.223 0.053 0.000 2.463 48 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 48 L C 1.173 178.060 176.870 0.027 0.000 1.088 48 L CA 0.397 55.274 54.840 0.061 0.000 0.849 48 L CB 0.273 42.388 42.059 0.094 0.000 1.012 48 L HN 0.472 nan 8.230 nan 0.000 0.468 49 I N 0.267 120.848 120.570 0.018 0.000 2.620 49 I HA 0.122 4.292 4.170 -0.000 0.000 0.280 49 I C 0.268 176.391 176.117 0.009 0.000 1.143 49 I CA -0.330 60.978 61.300 0.014 0.000 1.163 49 I CB 0.747 38.757 38.000 0.016 0.000 1.461 49 I HN 0.030 nan 8.210 nan 0.000 0.530 50 T N 2.381 116.937 114.554 0.003 0.000 2.576 50 T HA -0.075 4.275 4.350 -0.000 0.000 0.351 50 T C 0.874 175.583 174.700 0.016 0.000 1.066 50 T CA 0.513 62.614 62.100 0.001 0.000 1.046 50 T CB 0.408 69.273 68.868 -0.005 0.000 0.999 50 T HN 0.627 nan 8.240 nan 0.000 0.544 51 N N -1.396 117.317 118.700 0.022 0.000 1.926 51 N HA 0.074 4.814 4.740 -0.000 0.000 0.236 51 N C -0.918 174.622 175.510 0.051 0.000 1.483 51 N CA -0.158 52.919 53.050 0.044 0.000 0.857 51 N CB 0.176 38.685 38.487 0.037 0.000 1.084 51 N HN 0.675 nan 8.380 nan 0.000 0.647 52 I N -1.737 118.850 120.570 0.029 0.000 2.330 52 I HA 0.825 4.995 4.170 -0.000 0.000 0.289 52 I C 0.878 177.005 176.117 0.016 0.000 1.001 52 I CA -0.342 60.973 61.300 0.025 0.000 1.193 52 I CB 1.142 39.144 38.000 0.003 0.000 1.345 52 I HN 0.094 nan 8.210 nan 0.000 0.461 53 G N 3.780 112.596 108.800 0.028 0.000 2.234 53 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.153 53 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.153 53 G C 0.354 175.251 174.900 -0.006 0.000 1.013 53 G CA -0.087 45.014 45.100 0.002 0.000 0.712 53 G HN 0.724 nan 8.290 nan 0.000 0.491 54 E N 0.127 120.355 120.200 0.048 0.000 2.158 54 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 54 E C 2.019 178.607 176.600 -0.019 0.000 0.982 54 E CA 1.274 57.676 56.400 0.005 0.000 0.823 54 E CB -0.019 29.834 29.700 0.254 0.000 0.766 54 E HN 0.352 nan 8.360 nan 0.000 0.468 55 T N 1.100 115.731 114.554 0.128 0.000 3.118 55 T HA 0.175 4.525 4.350 -0.000 0.000 0.260 55 T C 0.663 175.406 174.700 0.071 0.000 1.139 55 T CA 0.371 62.577 62.100 0.177 0.000 1.085 55 T CB -0.165 68.808 68.868 0.175 0.000 0.934 55 T HN 0.264 nan 8.240 nan 0.000 0.518 56 A N 1.586 124.392 122.820 -0.022 0.000 2.219 56 A HA 0.191 4.511 4.320 -0.000 0.000 0.315 56 A C 1.196 178.734 177.584 -0.076 0.000 0.856 56 A CA 0.471 52.458 52.037 -0.084 0.000 1.357 56 A CB -1.026 17.868 19.000 -0.177 0.000 0.666 56 A HN 0.914 nan 8.150 nan 0.000 0.278 57 G N 1.409 110.178 108.800 -0.052 0.000 2.866 57 G HA2 0.148 4.108 3.960 -0.000 0.000 0.339 57 G HA3 0.148 4.108 3.960 -0.000 0.000 0.339 57 G C 0.082 174.962 174.900 -0.033 0.000 0.181 57 G CA 0.345 45.423 45.100 -0.037 0.000 1.226 57 G HN 1.854 nan 8.290 nan 0.000 0.395 58 V N 5.295 125.216 119.914 0.012 0.000 2.233 58 V HA 0.122 4.242 4.120 -0.000 0.000 0.261 58 V C 0.785 176.904 176.094 0.042 0.000 1.076 58 V CA -0.720 61.604 62.300 0.040 0.000 1.001 58 V CB 0.795 32.683 31.823 0.109 0.000 1.206 58 V HN 0.610 nan 8.190 nan 0.000 0.468 59 V N 2.195 122.120 119.914 0.019 0.000 2.999 59 V HA -0.060 4.059 4.120 -0.000 0.000 0.307 59 V C 1.816 177.930 176.094 0.035 0.000 1.084 59 V CA 0.269 62.581 62.300 0.021 0.000 1.155 59 V CB 0.888 32.715 31.823 0.007 0.000 0.975 59 V HN 0.854 nan 8.190 nan 0.000 0.490 60 Q N 1.839 121.661 119.800 0.038 0.000 2.248 60 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 60 Q C 1.511 177.535 176.000 0.040 0.000 0.984 60 Q CA 2.167 57.998 55.803 0.046 0.000 0.875 60 Q CB -0.203 28.558 28.738 0.040 0.000 0.910 60 Q HN 0.831 nan 8.270 nan 0.000 0.433 61 D N 0.012 120.427 120.400 0.026 0.000 2.403 61 D HA -0.129 4.511 4.640 -0.000 0.000 0.227 61 D C 1.222 177.533 176.300 0.017 0.000 0.995 61 D CA 0.472 54.482 54.000 0.018 0.000 0.928 61 D CB -0.125 40.679 40.800 0.007 0.000 0.887 61 D HN 0.446 nan 8.370 nan 0.000 0.529 62 I N 0.645 121.232 120.570 0.028 0.000 3.369 62 I HA -0.069 4.101 4.170 -0.000 0.000 0.288 62 I C 1.439 177.581 176.117 0.041 0.000 1.321 62 I CA 0.406 61.724 61.300 0.030 0.000 1.358 62 I CB -0.021 38.014 38.000 0.059 0.000 1.038 62 I HN -0.132 nan 8.210 nan 0.000 0.516 63 G N -0.540 108.284 108.800 0.039 0.000 3.324 63 G HA2 0.004 3.964 3.960 -0.000 0.000 0.251 63 G HA3 0.004 3.964 3.960 -0.000 0.000 0.251 63 G C 1.031 175.945 174.900 0.025 0.000 1.072 63 G CA 0.525 45.650 45.100 0.042 0.000 0.787 63 G HN 0.491 nan 8.290 nan 0.000 0.537 64 S N -1.212 114.496 115.700 0.013 0.000 2.603 64 S HA 0.137 4.607 4.470 -0.000 0.000 0.232 64 S C 0.166 174.760 174.600 -0.009 0.000 1.016 64 S CA -0.255 57.947 58.200 0.004 0.000 0.976 64 S CB 0.457 63.659 63.200 0.004 0.000 0.921 64 S HN 0.084 nan 8.310 nan 0.000 0.516 65 D N 4.061 124.452 120.400 -0.016 0.000 2.494 65 D HA 0.216 4.856 4.640 -0.000 0.000 0.217 65 D C -1.236 175.042 176.300 -0.037 0.000 1.153 65 D CA -1.870 52.111 54.000 -0.032 0.000 0.954 65 D CB 1.397 42.169 40.800 -0.046 0.000 1.034 65 D HN 0.153 nan 8.370 nan 0.000 0.518 66 P HA -0.189 nan 4.420 nan 0.000 0.219 66 P C 1.123 178.396 177.300 -0.046 0.000 1.144 66 P CA 1.077 64.159 63.100 -0.031 0.000 0.806 66 P CB -0.174 31.513 31.700 -0.022 0.000 0.771 67 T N -3.266 111.255 114.554 -0.055 0.000 3.215 67 T HA 0.139 4.489 4.350 -0.000 0.000 0.254 67 T C 0.676 175.317 174.700 -0.097 0.000 1.149 67 T CA -0.103 61.957 62.100 -0.067 0.000 1.042 67 T CB -0.807 68.022 68.868 -0.066 0.000 0.966 67 T HN -0.009 nan 8.240 nan 0.000 0.534 68 L N 2.460 123.617 121.223 -0.110 0.000 2.331 68 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 68 L C -1.963 174.763 176.870 -0.240 0.000 1.022 68 L CA -2.792 51.942 54.840 -0.178 0.000 0.812 68 L CB 1.450 43.428 42.059 -0.135 0.000 1.257 68 L HN 0.009 nan 8.230 nan 0.000 0.435 69 P HA 0.176 nan 4.420 nan 0.000 0.272 69 P C -1.176 175.912 177.300 -0.354 0.000 1.230 69 P CA -0.509 62.289 63.100 -0.503 0.000 0.788 69 P CB 0.869 32.009 31.700 -0.933 0.000 0.949 70 R N 0.943 121.454 120.500 0.018 0.000 2.393 70 R HA 0.447 4.787 4.340 -0.000 0.000 0.315 70 R C -0.105 176.440 176.300 0.408 0.000 0.952 70 R CA -0.539 55.685 56.100 0.208 0.000 0.842 70 R CB 1.396 31.769 30.300 0.121 0.000 1.163 70 R HN 0.636 nan 8.270 nan 0.000 0.450 71 S N 0.384 116.385 115.700 0.502 0.000 2.482 71 S HA 0.316 4.786 4.470 -0.000 0.000 0.303 71 S C -0.110 174.642 174.600 0.253 0.000 1.091 71 S CA -0.912 57.500 58.200 0.354 0.000 1.057 71 S CB 1.852 65.232 63.200 0.300 0.000 1.031 71 S HN 0.528 nan 8.310 nan 0.000 0.485 72 D N 2.424 122.922 120.400 0.163 0.000 3.139 72 D HA 0.232 4.871 4.640 -0.000 0.000 0.268 72 D C 0.465 176.817 176.300 0.087 0.000 1.322 72 D CA -0.540 53.533 54.000 0.121 0.000 0.940 72 D CB 0.147 40.999 40.800 0.087 0.000 1.050 72 D HN 0.437 nan 8.370 nan 0.000 0.503 73 R N 0.915 121.477 120.500 0.103 0.000 1.832 73 R HA 0.439 4.779 4.340 -0.000 0.000 0.134 73 R C 0.109 176.427 176.300 0.029 0.000 0.929 73 R CA -0.581 55.544 56.100 0.042 0.000 1.715 73 R CB 0.238 30.541 30.300 0.006 0.000 1.392 73 R HN 0.322 nan 8.270 nan 0.000 0.655 74 E N -0.081 120.094 120.200 -0.043 0.000 2.539 74 E HA 0.137 4.487 4.350 -0.000 0.000 0.332 74 E C -0.652 175.730 176.600 -0.363 0.000 0.910 74 E CA -0.740 55.600 56.400 -0.100 0.000 0.785 74 E CB 0.013 29.700 29.700 -0.022 0.000 1.406 74 E HN 0.692 nan 8.360 nan 0.000 0.391 75 C N 2.173 121.101 119.300 -0.620 0.000 2.731 75 C HA 0.046 4.506 4.460 -0.000 0.000 0.396 75 C C -1.109 173.506 174.990 -0.625 0.000 1.259 75 C CA -0.494 57.867 59.018 -1.096 0.000 1.783 75 C CB -0.559 26.842 27.740 -0.566 0.000 2.654 75 C HN 0.698 nan 8.230 nan 0.000 0.647 76 P HA 0.092 nan 4.420 nan 0.000 0.249 76 P C 0.623 177.705 177.300 -0.363 0.000 1.241 76 P CA 1.177 64.100 63.100 -0.294 0.000 0.781 76 P CB -0.031 31.586 31.700 -0.139 0.000 1.088 77 K N -1.717 118.371 120.400 -0.521 0.000 2.763 77 K HA 0.073 4.392 4.320 -0.000 0.000 0.207 77 K C 1.695 177.899 176.600 -0.660 0.000 1.532 77 K CA 0.683 56.641 56.287 -0.548 0.000 1.059 77 K CB -0.670 31.559 32.500 -0.450 0.000 1.854 77 K HN 0.109 nan 8.250 nan 0.000 0.497 78 C N 1.527 120.557 119.300 -0.450 0.000 2.500 78 C HA 0.181 4.641 4.460 -0.000 0.000 0.273 78 C C 0.223 175.093 174.990 -0.199 0.000 1.428 78 C CA -0.196 58.649 59.018 -0.287 0.000 1.766 78 C CB -1.142 26.514 27.740 -0.142 0.000 1.817 78 C HN 0.527 nan 8.230 nan 0.000 0.543 79 H N 1.376 120.370 119.070 -0.127 0.000 2.680 79 H HA -0.112 4.444 4.556 -0.000 0.000 0.328 79 H C 0.528 175.815 175.328 -0.069 0.000 1.139 79 H CA 1.071 57.053 56.048 -0.110 0.000 1.124 79 H CB -1.812 27.897 29.762 -0.088 0.000 1.584 79 H HN 0.661 nan 8.280 nan 0.000 0.410 80 S N -0.079 115.639 115.700 0.030 0.000 2.677 80 S HA 0.671 5.141 4.470 -0.000 0.000 0.290 80 S C 1.316 175.948 174.600 0.053 0.000 1.124 80 S CA -0.869 57.357 58.200 0.043 0.000 1.017 80 S CB 1.773 65.002 63.200 0.048 0.000 1.215 80 S HN 0.519 nan 8.310 nan 0.000 0.524 81 R N 0.232 120.775 120.500 0.072 0.000 2.559 81 R HA 0.229 4.569 4.340 -0.000 0.000 0.448 81 R C -1.189 175.180 176.300 0.115 0.000 0.953 81 R CA 0.030 56.181 56.100 0.085 0.000 1.086 81 R CB 0.612 30.947 30.300 0.059 0.000 1.491 81 R HN 0.503 nan 8.270 nan 0.000 0.597 82 E N 1.607 121.891 120.200 0.139 0.000 2.580 82 E HA 0.270 4.620 4.350 -0.000 0.000 0.248 82 E C -1.045 175.680 176.600 0.208 0.000 1.018 82 E CA -0.535 55.957 56.400 0.153 0.000 0.775 82 E CB 1.153 30.920 29.700 0.113 0.000 1.378 82 E HN 0.121 nan 8.360 nan 0.000 0.401 83 N N 1.237 120.105 118.700 0.279 0.000 2.292 83 N HA 0.478 5.218 4.740 -0.000 0.000 0.303 83 N C -1.149 174.576 175.510 0.358 0.000 1.140 83 N CA -0.621 52.648 53.050 0.366 0.000 0.788 83 N CB 2.756 41.572 38.487 0.547 0.000 1.361 83 N HN 0.146 nan 8.380 nan 0.000 0.489 84 V N 1.280 121.359 119.914 0.276 0.000 2.960 84 V HA 0.830 4.950 4.120 -0.000 0.000 0.315 84 V C -1.385 174.745 176.094 0.060 0.000 1.087 84 V CA -0.509 61.861 62.300 0.118 0.000 0.982 84 V CB 1.447 33.291 31.823 0.036 0.000 1.039 84 V HN 0.727 nan 8.190 nan 0.000 0.437 85 F N 2.983 122.782 119.950 -0.252 0.000 3.016 85 F HA 0.962 5.489 4.527 -0.000 0.000 0.324 85 F C -0.973 174.647 175.800 -0.301 0.000 1.196 85 F CA -1.012 56.621 58.000 -0.612 0.000 0.929 85 F CB 1.254 39.625 39.000 -1.049 0.000 1.440 85 F HN 0.670 nan 8.300 nan 0.000 0.505 86 F N -1.870 118.053 119.950 -0.044 0.000 3.870 86 F HA 0.566 5.093 4.527 -0.000 0.000 0.319 86 F C -2.067 173.678 175.800 -0.091 0.000 0.975 86 F CA -1.553 56.384 58.000 -0.106 0.000 0.799 86 F CB 0.407 39.287 39.000 -0.200 0.000 1.712 86 F HN 0.630 nan 8.300 nan 0.000 0.460 87 Q N 0.227 120.168 119.800 0.234 0.000 2.495 87 Q HA 0.616 4.956 4.340 -0.000 0.000 0.283 87 Q C -0.697 175.268 176.000 -0.059 0.000 1.097 87 Q CA -1.292 54.549 55.803 0.064 0.000 0.836 87 Q CB 1.785 30.558 28.738 0.059 0.000 1.426 87 Q HN 0.754 nan 8.270 nan 0.000 0.459 88 S N 0.145 115.747 115.700 -0.164 0.000 2.558 88 S HA -0.078 4.392 4.470 -0.000 0.000 0.287 88 S C 0.497 175.006 174.600 -0.151 0.000 1.321 88 S CA 0.009 58.070 58.200 -0.233 0.000 1.048 88 S CB 0.363 63.541 63.200 -0.035 0.000 0.844 88 S HN 0.567 nan 8.310 nan 0.000 0.512 89 Q N 1.901 121.592 119.800 -0.183 0.000 2.360 89 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 89 Q C 0.405 176.343 176.000 -0.104 0.000 0.915 89 Q CA 0.189 55.890 55.803 -0.171 0.000 0.943 89 Q CB -0.129 28.477 28.738 -0.220 0.000 1.064 89 Q HN 0.790 nan 8.270 nan 0.000 0.511 90 Q N 2.188 121.945 119.800 -0.072 0.000 2.359 90 Q HA 0.015 4.355 4.340 -0.000 0.000 0.249 90 Q C -0.442 175.538 176.000 -0.034 0.000 1.181 90 Q CA -0.235 55.544 55.803 -0.040 0.000 0.897 90 Q CB 0.372 29.103 28.738 -0.012 0.000 1.424 90 Q HN -0.118 nan 8.270 nan 0.000 0.478 91 R N 3.755 124.232 120.500 -0.039 0.000 3.572 91 R HA 0.054 4.394 4.340 -0.000 0.000 0.186 91 R C -0.462 175.827 176.300 -0.019 0.000 1.727 91 R CA 0.274 56.355 56.100 -0.032 0.000 1.267 91 R CB -0.819 29.459 30.300 -0.037 0.000 1.318 91 R HN 0.447 nan 8.270 nan 0.000 0.718 92 R N 0.889 121.382 120.500 -0.011 0.000 2.409 92 R HA 0.164 4.504 4.340 -0.000 0.000 0.313 92 R C 0.481 176.782 176.300 0.002 0.000 0.953 92 R CA -0.485 55.613 56.100 -0.003 0.000 0.849 92 R CB 1.003 31.304 30.300 0.002 0.000 1.171 92 R HN 0.158 nan 8.270 nan 0.000 0.458 93 K N 1.025 121.426 120.400 0.001 0.000 2.442 93 K HA -0.198 4.122 4.320 -0.000 0.000 0.200 93 K C 0.362 176.966 176.600 0.008 0.000 1.045 93 K CA 1.790 58.079 56.287 0.003 0.000 0.937 93 K CB 0.040 32.542 32.500 0.003 0.000 0.757 93 K HN 0.592 nan 8.250 nan 0.000 0.474 94 D N -1.548 118.858 120.400 0.010 0.000 2.398 94 D HA -0.002 4.637 4.640 -0.000 0.000 0.210 94 D C 0.188 176.499 176.300 0.019 0.000 1.094 94 D CA -0.242 53.767 54.000 0.014 0.000 0.839 94 D CB 0.054 40.862 40.800 0.013 0.000 0.963 94 D HN -0.176 nan 8.370 nan 0.000 0.506 95 T N 0.157 114.724 114.554 0.020 0.000 2.652 95 T HA 0.326 4.676 4.350 -0.000 0.000 0.345 95 T C 0.718 175.441 174.700 0.037 0.000 1.051 95 T CA 0.064 62.183 62.100 0.031 0.000 1.021 95 T CB 0.600 69.486 68.868 0.030 0.000 1.141 95 T HN 0.358 nan 8.240 nan 0.000 0.518 96 S N -1.027 114.706 115.700 0.054 0.000 2.759 96 S HA 0.662 5.132 4.470 -0.000 0.000 0.310 96 S C -0.616 174.028 174.600 0.073 0.000 1.123 96 S CA -1.105 57.129 58.200 0.056 0.000 0.959 96 S CB 1.133 64.368 63.200 0.057 0.000 1.172 96 S HN 0.555 nan 8.310 nan 0.000 0.539 97 M N 2.163 121.803 119.600 0.068 0.000 2.854 97 M HA 0.365 4.845 4.480 -0.000 0.000 0.203 97 M C -1.318 175.033 176.300 0.085 0.000 1.069 97 M CA -0.432 54.913 55.300 0.076 0.000 0.803 97 M CB 0.915 33.546 32.600 0.052 0.000 1.380 97 M HN 0.419 nan 8.290 nan 0.000 0.494 98 V N 1.186 121.181 119.914 0.135 0.000 2.732 98 V HA 0.552 4.672 4.120 -0.000 0.000 0.310 98 V C 0.100 176.302 176.094 0.179 0.000 1.053 98 V CA -0.947 61.418 62.300 0.108 0.000 0.957 98 V CB 2.111 33.960 31.823 0.044 0.000 1.018 98 V HN 0.525 nan 8.190 nan 0.000 0.452 99 L N 2.634 123.897 121.223 0.066 0.000 2.289 99 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 99 L C -1.053 175.766 176.870 -0.085 0.000 1.049 99 L CA -0.178 54.621 54.840 -0.069 0.000 0.804 99 L CB 0.926 42.720 42.059 -0.442 0.000 1.195 99 L HN 0.443 nan 8.230 nan 0.000 0.428 100 F N 2.460 122.031 119.950 -0.631 0.000 2.420 100 F HA 0.548 5.075 4.527 -0.000 0.000 0.342 100 F C -0.087 175.212 175.800 -0.834 0.000 1.113 100 F CA -0.797 56.858 58.000 -0.575 0.000 1.059 100 F CB 1.045 39.671 39.000 -0.624 0.000 1.128 100 F HN 0.122 nan 8.300 nan 0.000 0.475 101 F N 1.653 121.258 119.950 -0.575 0.000 2.508 101 F HA 0.723 5.250 4.527 -0.000 0.000 0.325 101 F C -0.274 175.343 175.800 -0.305 0.000 1.090 101 F CA -1.334 56.302 58.000 -0.608 0.000 0.945 101 F CB 1.618 39.813 39.000 -1.342 0.000 1.156 101 F HN 0.044 nan 8.300 nan 0.000 0.463 102 V N 1.604 121.593 119.914 0.126 0.000 2.715 102 V HA 0.459 4.579 4.120 -0.000 0.000 0.310 102 V C -0.797 175.476 176.094 0.299 0.000 1.054 102 V CA -0.930 61.500 62.300 0.216 0.000 0.928 102 V CB 2.096 34.023 31.823 0.175 0.000 1.007 102 V HN 0.965 nan 8.190 nan 0.000 0.437 103 C N 4.705 124.191 119.300 0.309 0.000 2.351 103 C HA 0.495 4.955 4.460 -0.000 0.000 0.326 103 C C 1.520 176.614 174.990 0.174 0.000 1.272 103 C CA -0.534 58.646 59.018 0.270 0.000 1.650 103 C CB 0.288 28.190 27.740 0.270 0.000 2.257 103 C HN 0.983 nan 8.230 nan 0.000 0.505 104 L N 3.658 124.967 121.223 0.144 0.000 2.642 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.236 104 L C 1.242 178.162 176.870 0.082 0.000 1.169 104 L CA 0.990 55.892 54.840 0.102 0.000 0.851 104 L CB -0.136 41.976 42.059 0.089 0.000 0.968 104 L HN 0.778 nan 8.230 nan 0.000 0.453 105 S N -1.810 113.942 115.700 0.086 0.000 2.558 105 S HA 0.197 4.667 4.470 -0.000 0.000 0.238 105 S C 0.248 174.877 174.600 0.049 0.000 1.183 105 S CA -0.062 58.172 58.200 0.057 0.000 1.185 105 S CB 0.432 63.658 63.200 0.043 0.000 1.003 105 S HN 0.631 nan 8.310 nan 0.000 0.478 106 C N -1.761 117.580 119.300 0.069 0.000 4.898 106 C HA 0.281 4.741 4.460 -0.000 0.000 0.278 106 C C 0.050 175.099 174.990 0.098 0.000 1.103 106 C CA 0.407 59.463 59.018 0.064 0.000 2.071 106 C CB -0.520 27.247 27.740 0.045 0.000 1.695 106 C HN 0.584 nan 8.230 nan 0.000 0.386 107 S N 1.361 117.151 115.700 0.150 0.000 3.728 107 S HA 0.010 4.480 4.470 -0.000 0.000 0.286 107 S C -0.449 174.285 174.600 0.223 0.000 1.198 107 S CA 0.739 59.037 58.200 0.164 0.000 0.774 107 S CB -2.073 61.196 63.200 0.116 0.000 0.908 107 S HN 1.284 nan 8.310 nan 0.000 0.631 108 H N 1.030 120.190 119.070 0.150 0.000 2.344 108 H HA 0.716 5.272 4.556 -0.000 0.000 0.333 108 H C 0.662 176.122 175.328 0.221 0.000 1.607 108 H CA -0.034 56.115 56.048 0.169 0.000 1.455 108 H CB 0.360 30.226 29.762 0.173 0.000 1.716 108 H HN 0.370 nan 8.280 nan 0.000 0.646 109 I N 2.748 123.056 120.570 -0.437 0.000 2.908 109 I HA 0.112 4.282 4.170 -0.000 0.000 0.319 109 I C -0.944 174.986 176.117 -0.312 0.000 1.471 109 I CA -0.259 60.903 61.300 -0.230 0.000 0.809 109 I CB -0.094 37.848 38.000 -0.096 0.000 2.186 109 I HN 0.255 nan 8.210 nan 0.000 0.607 110 F N 0.138 119.877 119.950 -0.351 0.000 2.396 110 F HA 0.705 5.232 4.527 -0.000 0.000 0.343 110 F C 0.557 176.332 175.800 -0.041 0.000 1.104 110 F CA -0.292 57.586 58.000 -0.203 0.000 1.161 110 F CB 0.482 39.429 39.000 -0.088 0.000 1.146 110 F HN -0.082 nan 8.300 nan 0.000 0.522 111 T N 1.019 115.522 114.554 -0.084 0.000 2.867 111 T HA 0.291 4.641 4.350 -0.000 0.000 0.286 111 T C 0.934 175.622 174.700 -0.020 0.000 1.022 111 T CA -0.042 61.982 62.100 -0.127 0.000 0.933 111 T CB 1.203 69.905 68.868 -0.277 0.000 1.280 111 T HN 0.769 nan 8.240 nan 0.000 0.566 112 S N -1.558 114.156 115.700 0.024 0.000 2.632 112 S HA 0.164 4.634 4.470 -0.000 0.000 0.237 112 S C 0.313 174.907 174.600 -0.009 0.000 1.037 112 S CA -0.419 57.799 58.200 0.031 0.000 1.009 112 S CB -0.092 63.184 63.200 0.126 0.000 0.974 112 S HN 0.614 nan 8.310 nan 0.000 0.544 113 D N 1.833 122.210 120.400 -0.040 0.000 2.341 113 D HA 0.057 4.697 4.640 -0.000 0.000 0.233 113 D C -0.015 176.268 176.300 -0.029 0.000 1.270 113 D CA 0.945 54.920 54.000 -0.042 0.000 0.883 113 D CB 0.456 41.211 40.800 -0.075 0.000 1.207 113 D HN 0.421 nan 8.370 nan 0.000 0.471 114 Q N 0.369 120.156 119.800 -0.022 0.000 2.168 114 Q HA 0.125 4.465 4.340 -0.000 0.000 0.255 114 Q C 0.018 176.010 176.000 -0.014 0.000 0.810 114 Q CA -0.115 55.678 55.803 -0.017 0.000 1.018 114 Q CB 0.616 29.346 28.738 -0.014 0.000 1.329 114 Q HN 0.320 nan 8.270 nan 0.000 0.387 115 K N -1.074 119.317 120.400 -0.015 0.000 2.598 115 K HA 0.248 4.568 4.320 -0.000 0.000 0.214 115 K C 0.105 176.697 176.600 -0.013 0.000 1.575 115 K CA 0.014 56.294 56.287 -0.011 0.000 1.042 115 K CB 0.988 33.484 32.500 -0.007 0.000 1.338 115 K HN 0.014 nan 8.250 nan 0.000 0.590 116 N N 0.644 119.333 118.700 -0.019 0.000 3.102 116 N HA 0.412 5.152 4.740 -0.000 0.000 0.299 116 N C -1.512 173.981 175.510 -0.029 0.000 1.482 116 N CA -0.429 52.608 53.050 -0.021 0.000 0.785 116 N CB 1.945 40.418 38.487 -0.023 0.000 1.680 116 N HN -0.168 nan 8.380 nan 0.000 0.594 117 K N 0.871 121.253 120.400 -0.030 0.000 2.543 117 K HA 0.508 4.827 4.320 -0.000 0.000 0.255 117 K C -1.012 175.567 176.600 -0.036 0.000 0.934 117 K CA -0.532 55.735 56.287 -0.033 0.000 0.810 117 K CB 2.813 35.302 32.500 -0.018 0.000 1.315 117 K HN 0.396 nan 8.250 nan 0.000 0.433 118 R N 0.228 120.697 120.500 -0.051 0.000 2.836 118 R HA 0.469 4.809 4.340 -0.000 0.000 0.269 118 R C -0.195 176.086 176.300 -0.032 0.000 1.010 118 R CA -0.744 55.327 56.100 -0.048 0.000 0.930 118 R CB 2.092 32.340 30.300 -0.086 0.000 1.218 118 R HN 0.550 nan 8.270 nan 0.000 0.473 119 T N 0.054 114.602 114.554 -0.010 0.000 2.986 119 T HA 0.108 4.458 4.350 -0.000 0.000 0.264 119 T C 0.092 174.803 174.700 0.019 0.000 0.964 119 T CA 0.080 62.190 62.100 0.015 0.000 0.895 119 T CB 0.596 69.483 68.868 0.032 0.000 1.163 119 T HN 0.385 nan 8.240 nan 0.000 0.517 120 Q N 0.000 119.809 119.800 0.015 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 120 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481