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 2i2l_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTAYRVWDGE QXHYWDDEGL SLIIKSNGDW TLKRLYTDVL VPVVDSTNRN DATA SEQUENCE AALXWGAKVR GKFIYDRSIV KITSDDKESS DVCEVKFSDG VFQVDVSKXX DATA SEQUENCE XXYDVTAVGW VEYATIEVIG DVYQNPELLE GVK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.430 175.510 -0.134 0.000 1.280 2 N CA 0.000 52.987 53.050 -0.105 0.000 0.885 2 N CB 0.000 38.422 38.487 -0.109 0.000 1.341 3 T N -0.959 113.471 114.554 -0.207 0.000 2.958 3 T HA 0.234 4.584 4.350 0.000 0.000 0.256 3 T C 0.843 175.334 174.700 -0.349 0.000 0.983 3 T CA 0.181 62.178 62.100 -0.171 0.000 0.924 3 T CB 0.706 69.460 68.868 -0.189 0.000 1.136 3 T HN 0.448 nan 8.240 nan 0.000 0.506 4 A N 2.455 124.750 122.820 -0.874 0.000 2.545 4 A HA 0.477 4.797 4.320 0.000 0.000 0.253 4 A C -0.265 177.164 177.584 -0.258 0.000 1.074 4 A CA 0.300 51.531 52.037 -1.343 0.000 0.760 4 A CB -0.767 16.985 19.000 -2.080 0.000 1.005 4 A HN 0.615 nan 8.150 nan 0.000 0.506 5 Y N 0.227 120.544 120.300 0.029 0.000 2.670 5 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 5 Y C -0.703 175.202 175.900 0.010 0.000 1.185 5 Y CA -1.465 56.673 58.100 0.064 0.000 1.053 5 Y CB 1.139 39.390 38.460 -0.347 0.000 1.298 5 Y HN 0.892 nan 8.280 nan 0.000 0.459 6 R N 0.988 121.410 120.500 -0.130 0.000 2.604 6 R HA 0.806 5.146 4.340 0.000 0.000 0.270 6 R C -2.245 173.906 176.300 -0.247 0.000 1.052 6 R CA -1.014 54.822 56.100 -0.440 0.000 0.902 6 R CB 2.091 31.709 30.300 -1.137 0.000 1.233 6 R HN 0.764 nan 8.270 nan 0.000 0.455 7 V N 0.052 119.883 119.914 -0.140 0.000 2.715 7 V HA 0.625 4.745 4.120 0.000 0.000 0.310 7 V C -1.197 174.923 176.094 0.043 0.000 1.054 7 V CA -0.930 61.284 62.300 -0.143 0.000 0.928 7 V CB 1.726 33.443 31.823 -0.176 0.000 1.007 7 V HN 0.861 nan 8.190 nan 0.000 0.437 8 W N 4.483 125.657 121.300 -0.210 0.000 2.336 8 W HA 0.545 5.205 4.660 0.000 0.000 0.315 8 W C 0.690 177.180 176.519 -0.048 0.000 1.016 8 W CA -0.939 56.286 57.345 -0.200 0.000 1.318 8 W CB 1.519 30.657 29.460 -0.536 0.000 1.247 8 W HN 0.871 nan 8.180 nan 0.000 0.414 9 D N 2.131 122.363 120.400 -0.281 0.000 2.317 9 D HA 0.119 4.759 4.640 0.000 0.000 0.211 9 D C 1.692 177.631 176.300 -0.601 0.000 0.966 9 D CA 1.308 55.155 54.000 -0.255 0.000 0.876 9 D CB 0.012 40.774 40.800 -0.063 0.000 0.927 9 D HN 0.642 nan 8.370 nan 0.000 0.519 10 G N -0.331 107.615 108.800 -1.422 0.000 2.545 10 G HA2 -0.238 3.722 3.960 0.000 0.000 0.195 10 G HA3 -0.238 3.722 3.960 0.000 0.000 0.195 10 G C 1.134 175.347 174.900 -1.147 0.000 1.009 10 G CA 0.189 44.307 45.100 -1.637 0.000 0.703 10 G HN 0.265 nan 8.290 nan 0.000 0.479 11 E N 0.177 119.964 120.200 -0.689 0.000 2.306 11 E HA 0.290 4.640 4.350 0.000 0.000 0.201 11 E C 1.321 177.848 176.600 -0.120 0.000 0.874 11 E CA 1.283 57.530 56.400 -0.256 0.000 0.972 11 E CB 0.288 29.898 29.700 -0.149 0.000 0.957 11 E HN 0.791 nan 8.360 nan 0.000 0.492 15 Y N 2.836 123.056 120.300 -0.133 0.000 2.320 15 Y HA 0.026 4.576 4.550 0.000 0.000 0.334 15 Y C 1.823 177.459 175.900 -0.441 0.000 1.055 15 Y CA -0.588 57.314 58.100 -0.330 0.000 1.143 15 Y CB 0.802 39.026 38.460 -0.392 0.000 1.193 15 Y HN 0.706 nan 8.280 nan 0.000 0.477 16 W N 2.065 123.005 121.300 -0.601 0.000 2.290 16 W HA -0.293 4.367 4.660 0.000 0.000 0.311 16 W C 0.585 176.988 176.519 -0.194 0.000 1.238 16 W CA 1.989 58.880 57.345 -0.757 0.000 1.255 16 W CB -0.949 27.909 29.460 -1.005 0.000 1.145 16 W HN 0.642 nan 8.180 nan 0.000 0.506 17 D N -0.022 119.744 120.400 -1.057 0.000 2.363 17 D HA -0.082 4.558 4.640 0.000 0.000 0.220 17 D C 0.030 176.116 176.300 -0.357 0.000 0.994 17 D CA 0.395 53.900 54.000 -0.825 0.000 0.890 17 D CB -0.947 39.020 40.800 -1.387 0.000 0.906 17 D HN -0.121 nan 8.370 nan 0.000 0.530 18 D N 1.480 121.727 120.400 -0.254 0.000 2.548 18 D HA 0.218 4.858 4.640 0.000 0.000 0.231 18 D C 0.754 177.024 176.300 -0.051 0.000 1.142 18 D CA 0.654 54.591 54.000 -0.105 0.000 0.866 18 D CB 0.194 40.993 40.800 -0.002 0.000 1.190 18 D HN 0.449 nan 8.370 nan 0.000 0.469 19 E N 0.499 120.677 120.200 -0.036 0.000 2.413 19 E HA 0.414 4.764 4.350 0.000 0.000 0.263 19 E C 1.496 178.104 176.600 0.013 0.000 1.015 19 E CA -0.020 56.372 56.400 -0.013 0.000 0.916 19 E CB 0.041 29.729 29.700 -0.020 0.000 0.947 19 E HN 0.730 nan 8.360 nan 0.000 0.440 20 G N 0.750 109.566 108.800 0.026 0.000 2.377 20 G HA2 -0.238 3.722 3.960 0.000 0.000 0.250 20 G HA3 -0.238 3.722 3.960 0.000 0.000 0.250 20 G C 0.476 175.414 174.900 0.062 0.000 1.039 20 G CA 0.442 45.566 45.100 0.040 0.000 0.625 20 G HN 0.894 nan 8.290 nan 0.000 0.526 21 L N 1.746 123.011 121.223 0.070 0.000 2.461 21 L HA 0.554 4.894 4.340 0.000 0.000 0.272 21 L C 0.957 177.919 176.870 0.153 0.000 1.197 21 L CA 1.101 56.001 54.840 0.099 0.000 0.836 21 L CB 1.449 43.573 42.059 0.108 0.000 1.105 21 L HN 0.836 nan 8.230 nan 0.000 0.477 22 S N 2.654 118.450 115.700 0.161 0.000 2.566 22 S HA 0.625 5.095 4.470 0.000 0.000 0.273 22 S C -1.196 173.486 174.600 0.137 0.000 1.157 22 S CA -0.912 57.395 58.200 0.177 0.000 0.938 22 S CB 1.206 64.478 63.200 0.120 0.000 1.087 22 S HN 0.423 nan 8.310 nan 0.000 0.474 23 L N 3.107 124.391 121.223 0.103 0.000 2.325 23 L HA 0.782 5.122 4.340 0.000 0.000 0.279 23 L C -1.452 175.410 176.870 -0.014 0.000 1.054 23 L CA -0.527 54.253 54.840 -0.101 0.000 0.804 23 L CB 0.876 42.556 42.059 -0.632 0.000 1.200 23 L HN 0.796 nan 8.230 nan 0.000 0.436 24 I N 6.096 126.681 120.570 0.026 0.000 2.468 24 I HA 0.388 4.558 4.170 0.000 0.000 0.284 24 I C -0.448 175.729 176.117 0.100 0.000 1.038 24 I CA -0.053 61.284 61.300 0.061 0.000 1.083 24 I CB 1.392 39.428 38.000 0.059 0.000 1.223 24 I HN 0.414 nan 8.210 nan 0.000 0.443 25 I N 6.190 126.820 120.570 0.101 0.000 2.342 25 I HA 0.328 4.498 4.170 0.000 0.000 0.291 25 I C 0.230 176.401 176.117 0.091 0.000 1.010 25 I CA -0.771 60.610 61.300 0.135 0.000 1.308 25 I CB 0.747 38.837 38.000 0.150 0.000 1.400 25 I HN 0.369 nan 8.210 nan 0.000 0.488 26 K N 3.526 123.975 120.400 0.081 0.000 2.123 26 K HA 0.348 4.668 4.320 0.000 0.000 0.248 26 K C 0.964 177.588 176.600 0.040 0.000 0.969 26 K CA -0.460 55.854 56.287 0.046 0.000 0.882 26 K CB 1.609 34.122 32.500 0.023 0.000 1.080 26 K HN 0.471 nan 8.250 nan 0.000 0.441 27 S N 1.324 117.040 115.700 0.026 0.000 2.423 27 S HA -0.187 4.283 4.470 0.000 0.000 0.238 27 S C 1.167 175.777 174.600 0.017 0.000 1.028 27 S CA 1.648 59.860 58.200 0.020 0.000 1.000 27 S CB -0.268 62.939 63.200 0.012 0.000 0.797 27 S HN 0.637 nan 8.310 nan 0.000 0.487 28 N N 0.269 118.977 118.700 0.014 0.000 2.276 28 N HA 0.151 4.891 4.740 0.000 0.000 0.212 28 N C 1.012 176.533 175.510 0.017 0.000 1.127 28 N CA 0.832 53.887 53.050 0.008 0.000 0.834 28 N CB 0.080 38.564 38.487 -0.005 0.000 1.014 28 N HN 0.404 nan 8.380 nan 0.000 0.491 29 G N 0.171 108.994 108.800 0.038 0.000 2.234 29 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 29 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 29 G C -0.295 174.657 174.900 0.087 0.000 0.987 29 G CA 0.395 45.535 45.100 0.066 0.000 0.625 29 G HN 0.512 nan 8.290 nan 0.000 0.532 30 D N 0.611 121.030 120.400 0.032 0.000 2.368 30 D HA 0.509 5.149 4.640 0.000 0.000 0.240 30 D C 1.040 177.383 176.300 0.072 0.000 1.169 30 D CA 0.682 54.664 54.000 -0.030 0.000 0.906 30 D CB 0.268 41.011 40.800 -0.095 0.000 1.187 30 D HN 0.588 nan 8.370 nan 0.000 0.435 31 W N -0.743 120.539 121.300 -0.030 0.000 2.902 31 W HA 0.682 5.342 4.660 0.000 0.000 0.346 31 W C -1.451 175.027 176.519 -0.069 0.000 1.139 31 W CA -0.978 56.335 57.345 -0.054 0.000 1.139 31 W CB 0.964 30.375 29.460 -0.082 0.000 1.439 31 W HN 0.122 nan 8.180 nan 0.000 0.558 32 T N 2.655 117.456 114.554 0.412 0.000 3.395 32 T HA 0.232 4.582 4.350 0.000 0.000 0.330 32 T C -1.325 173.537 174.700 0.271 0.000 1.076 32 T CA -0.573 61.665 62.100 0.230 0.000 1.070 32 T CB 1.736 70.624 68.868 0.033 0.000 1.119 32 T HN 0.436 nan 8.240 nan 0.000 0.462 33 L N 3.997 125.403 121.223 0.305 0.000 2.290 33 L HA 0.585 4.925 4.340 0.000 0.000 0.284 33 L C -0.389 176.510 176.870 0.049 0.000 1.078 33 L CA 0.358 55.276 54.840 0.129 0.000 0.815 33 L CB 0.130 42.239 42.059 0.083 0.000 1.162 33 L HN 0.465 nan 8.230 nan 0.000 0.435 34 K N 5.435 125.860 120.400 0.041 0.000 2.316 34 K HA 0.511 4.831 4.320 0.000 0.000 0.251 34 K C -1.013 175.606 176.600 0.032 0.000 0.934 34 K CA -0.912 55.392 56.287 0.028 0.000 0.802 34 K CB 2.696 35.219 32.500 0.039 0.000 1.171 34 K HN 0.569 nan 8.250 nan 0.000 0.426 35 R N 2.094 122.609 120.500 0.026 0.000 2.732 35 R HA 0.413 4.753 4.340 0.000 0.000 0.278 35 R C -1.311 175.030 176.300 0.068 0.000 0.976 35 R CA -0.845 55.281 56.100 0.043 0.000 0.963 35 R CB 0.969 31.292 30.300 0.039 0.000 1.150 35 R HN 0.366 nan 8.270 nan 0.000 0.478 36 L N 4.547 125.812 121.223 0.071 0.000 2.283 36 L HA 0.220 4.560 4.340 0.000 0.000 0.281 36 L C -0.443 176.481 176.870 0.090 0.000 1.033 36 L CA -0.141 54.745 54.840 0.077 0.000 0.848 36 L CB 0.799 42.890 42.059 0.052 0.000 1.226 36 L HN 0.768 nan 8.230 nan 0.000 0.429 37 Y N 4.246 124.551 120.300 0.009 0.000 2.174 37 Y HA 0.152 4.702 4.550 0.000 0.000 0.273 37 Y C 1.753 177.658 175.900 0.008 0.000 1.087 37 Y CA 2.335 60.439 58.100 0.007 0.000 1.078 37 Y CB -0.035 38.427 38.460 0.004 0.000 1.010 37 Y HN 0.651 nan 8.280 nan 0.000 0.478 38 T N -1.586 113.120 114.554 0.254 0.000 3.364 38 T HA 0.248 4.598 4.350 0.000 0.000 0.190 38 T C 1.089 175.833 174.700 0.073 0.000 0.798 38 T CA 0.797 62.970 62.100 0.121 0.000 1.773 38 T CB -1.180 67.822 68.868 0.224 0.000 2.078 38 T HN 0.257 nan 8.240 nan 0.000 0.437 39 D N 0.192 120.642 120.400 0.084 0.000 2.571 39 D HA 0.543 5.183 4.640 0.000 0.000 0.239 39 D C -0.102 176.234 176.300 0.059 0.000 1.267 39 D CA -0.126 53.907 54.000 0.055 0.000 0.823 39 D CB 0.266 41.091 40.800 0.042 0.000 1.056 39 D HN 0.414 nan 8.370 nan 0.000 0.494 40 V N 0.990 120.953 119.914 0.083 0.000 2.495 40 V HA 0.497 4.617 4.120 0.000 0.000 0.298 40 V C 0.026 176.164 176.094 0.072 0.000 1.031 40 V CA -0.849 61.491 62.300 0.067 0.000 0.871 40 V CB 1.782 33.641 31.823 0.061 0.000 0.988 40 V HN 0.414 nan 8.190 nan 0.000 0.432 41 L N 5.421 126.673 121.223 0.049 0.000 2.281 41 L HA 0.524 4.864 4.340 0.000 0.000 0.285 41 L C -0.176 176.714 176.870 0.032 0.000 1.074 41 L CA -0.554 54.314 54.840 0.046 0.000 0.817 41 L CB 1.359 43.440 42.059 0.037 0.000 1.168 41 L HN 0.610 nan 8.230 nan 0.000 0.434 42 V N 2.041 121.977 119.914 0.037 0.000 2.398 42 V HA 0.498 4.618 4.120 0.000 0.000 0.286 42 V C -2.514 173.580 176.094 -0.001 0.000 1.026 42 V CA -2.731 59.576 62.300 0.012 0.000 0.868 42 V CB 1.162 32.992 31.823 0.012 0.000 0.982 42 V HN 0.512 nan 8.190 nan 0.000 0.443 43 P HA 0.235 nan 4.420 nan 0.000 0.269 43 P C 0.711 177.988 177.300 -0.038 0.000 1.252 43 P CA 0.140 63.225 63.100 -0.026 0.000 0.780 43 P CB 1.315 32.993 31.700 -0.037 0.000 0.829 44 V N 4.143 124.029 119.914 -0.046 0.000 2.331 44 V HA 0.018 4.138 4.120 0.000 0.000 0.242 44 V C 1.081 177.137 176.094 -0.065 0.000 1.034 44 V CA 1.192 63.446 62.300 -0.076 0.000 1.027 44 V CB 0.057 31.776 31.823 -0.174 0.000 0.667 44 V HN 0.349 nan 8.190 nan 0.000 0.457 45 V N -0.884 119.008 119.914 -0.036 0.000 3.181 45 V HA 0.668 4.788 4.120 0.000 0.000 0.307 45 V C -2.338 173.721 176.094 -0.057 0.000 1.310 45 V CA -0.353 61.929 62.300 -0.029 0.000 1.067 45 V CB 2.555 34.395 31.823 0.029 0.000 1.081 45 V HN 0.617 nan 8.190 nan 0.000 0.453 46 D N -0.518 119.736 120.400 -0.242 0.000 2.803 46 D HA 0.353 4.993 4.640 0.000 0.000 0.218 46 D C 0.756 176.478 176.300 -0.963 0.000 1.245 46 D CA 0.285 53.941 54.000 -0.573 0.000 0.821 46 D CB 2.136 42.738 40.800 -0.331 0.000 1.626 46 D HN 0.740 nan 8.370 nan 0.000 0.487 47 S N 1.459 116.140 115.700 -1.698 0.000 2.423 47 S HA -0.267 4.203 4.470 0.000 0.000 0.238 47 S C 1.822 176.080 174.600 -0.569 0.000 1.028 47 S CA 2.086 59.437 58.200 -1.414 0.000 1.000 47 S CB -1.066 61.205 63.200 -1.549 0.000 0.797 47 S HN 0.708 nan 8.310 nan 0.000 0.487 48 T N -0.673 113.626 114.554 -0.425 0.000 3.072 48 T HA 0.004 4.354 4.350 0.000 0.000 0.266 48 T C 0.785 175.377 174.700 -0.179 0.000 1.127 48 T CA 0.630 62.588 62.100 -0.237 0.000 1.107 48 T CB -0.783 67.975 68.868 -0.182 0.000 0.910 48 T HN 0.432 nan 8.240 nan 0.000 0.513 49 N N 1.860 120.434 118.700 -0.211 0.000 2.508 49 N HA 0.089 4.829 4.740 0.000 0.000 0.253 49 N C 0.870 176.339 175.510 -0.069 0.000 1.145 49 N CA -0.396 52.577 53.050 -0.128 0.000 0.973 49 N CB 0.323 38.729 38.487 -0.135 0.000 1.305 49 N HN 0.080 nan 8.380 nan 0.000 0.506 50 R N 2.496 122.976 120.500 -0.034 0.000 2.371 50 R HA -0.056 4.284 4.340 0.000 0.000 0.226 50 R C 0.581 176.926 176.300 0.074 0.000 1.132 50 R CA 0.554 56.666 56.100 0.020 0.000 1.027 50 R CB -0.370 29.942 30.300 0.020 0.000 0.848 50 R HN 0.689 nan 8.270 nan 0.000 0.479 51 N N -0.311 118.426 118.700 0.061 0.000 2.405 51 N HA 0.061 4.801 4.740 0.000 0.000 0.175 51 N C 0.430 176.039 175.510 0.166 0.000 1.051 51 N CA 0.017 53.139 53.050 0.120 0.000 0.899 51 N CB 0.354 38.871 38.487 0.049 0.000 1.000 51 N HN 0.060 nan 8.380 nan 0.000 0.451 52 A N 1.004 123.884 122.820 0.100 0.000 2.296 52 A HA 0.720 5.040 4.320 0.000 0.000 0.264 52 A C -0.219 177.531 177.584 0.277 0.000 1.097 52 A CA -0.126 52.004 52.037 0.155 0.000 0.811 52 A CB 0.562 19.660 19.000 0.164 0.000 1.072 52 A HN 0.177 nan 8.150 nan 0.000 0.495 53 A N -0.179 122.793 122.820 0.254 0.000 2.547 53 A HA 0.644 4.964 4.320 0.000 0.000 0.297 53 A C -0.894 176.617 177.584 -0.122 0.000 1.056 53 A CA -0.365 51.748 52.037 0.127 0.000 0.688 53 A CB 0.872 19.819 19.000 -0.087 0.000 1.282 53 A HN 1.067 nan 8.150 nan 0.000 0.400 57 G N 0.575 109.418 108.800 0.073 0.000 2.388 57 G HA2 0.780 4.740 3.960 0.000 0.000 0.330 57 G HA3 0.780 4.740 3.960 0.000 0.000 0.330 57 G C -1.317 173.226 174.900 -0.596 0.000 1.142 57 G CA -0.536 44.115 45.100 -0.748 0.000 0.908 57 G HN 0.747 nan 8.290 nan 0.000 0.473 58 A N 1.727 124.074 122.820 -0.789 0.000 2.330 58 A HA 0.739 5.059 4.320 0.000 0.000 0.327 58 A C -0.082 177.383 177.584 -0.199 0.000 1.155 58 A CA -0.824 50.775 52.037 -0.731 0.000 0.803 58 A CB 1.562 19.620 19.000 -1.570 0.000 1.208 58 A HN 0.558 nan 8.150 nan 0.000 0.477 59 K N 1.252 121.622 120.400 -0.050 0.000 2.276 59 K HA 0.505 4.825 4.320 0.000 0.000 0.285 59 K C -1.021 175.460 176.600 -0.199 0.000 1.062 59 K CA 0.033 56.234 56.287 -0.143 0.000 0.918 59 K CB 0.885 33.272 32.500 -0.188 0.000 1.055 59 K HN 1.225 nan 8.250 nan 0.000 0.477 60 V N 5.544 125.338 119.914 -0.200 0.000 2.851 60 V HA 0.435 4.555 4.120 0.000 0.000 0.290 60 V C -1.356 174.669 176.094 -0.115 0.000 1.330 60 V CA -0.544 61.667 62.300 -0.150 0.000 0.944 60 V CB 1.527 33.244 31.823 -0.178 0.000 1.090 60 V HN 0.865 nan 8.190 nan 0.000 0.436 61 R N 4.044 124.497 120.500 -0.079 0.000 3.654 61 R HA -0.141 4.199 4.340 0.000 0.000 0.302 61 R C 1.210 177.459 176.300 -0.084 0.000 1.166 61 R CA 1.586 57.651 56.100 -0.057 0.000 0.810 61 R CB -2.366 27.910 30.300 -0.039 0.000 1.323 61 R HN 2.627 nan 8.270 nan 0.000 0.478 62 G N -1.018 107.710 108.800 -0.120 0.000 2.196 62 G HA2 -0.446 3.514 3.960 0.000 0.000 0.268 62 G HA3 -0.446 3.514 3.960 0.000 0.000 0.268 62 G C 0.434 175.202 174.900 -0.220 0.000 0.975 62 G CA 1.542 46.548 45.100 -0.156 0.000 0.648 62 G HN 0.461 nan 8.290 nan 0.000 0.538 63 K N -1.117 119.164 120.400 -0.199 0.000 2.450 63 K HA 0.866 5.186 4.320 0.000 0.000 0.248 63 K C -0.407 176.040 176.600 -0.255 0.000 1.056 63 K CA -0.670 55.507 56.287 -0.184 0.000 0.974 63 K CB 0.715 33.185 32.500 -0.051 0.000 1.334 63 K HN 0.071 nan 8.250 nan 0.000 0.516 64 F N 1.387 121.295 119.950 -0.071 0.000 2.536 64 F HA 0.393 4.920 4.527 0.000 0.000 0.322 64 F C -0.559 175.099 175.800 -0.237 0.000 1.144 64 F CA -1.247 56.619 58.000 -0.223 0.000 0.924 64 F CB 1.184 40.110 39.000 -0.124 0.000 1.181 64 F HN 0.254 nan 8.300 nan 0.000 0.438 65 I N 0.508 120.972 120.570 -0.176 0.000 2.982 65 I HA 0.577 4.747 4.170 0.000 0.000 0.312 65 I C -1.190 174.785 176.117 -0.238 0.000 1.041 65 I CA -0.682 60.586 61.300 -0.052 0.000 1.053 65 I CB 0.978 38.958 38.000 -0.033 0.000 1.248 65 I HN 0.565 nan 8.210 nan 0.000 0.471 66 Y N -0.470 119.920 120.300 0.150 0.000 3.199 66 Y HA 0.299 4.849 4.550 0.000 0.000 0.211 66 Y C 0.489 176.551 175.900 0.271 0.000 0.959 66 Y CA 0.267 58.497 58.100 0.216 0.000 1.528 66 Y CB 0.333 38.862 38.460 0.115 0.000 1.487 66 Y HN 0.664 nan 8.280 nan 0.000 0.403 67 D N 0.187 120.803 120.400 0.360 0.000 3.486 67 D HA 0.205 4.845 4.640 0.000 0.000 0.294 67 D C 0.076 176.461 176.300 0.142 0.000 1.593 67 D CA 0.200 54.335 54.000 0.225 0.000 0.776 67 D CB -0.275 40.652 40.800 0.212 0.000 1.353 67 D HN 0.232 nan 8.370 nan 0.000 0.608 68 R N -0.298 120.300 120.500 0.163 0.000 2.652 68 R HA 0.815 5.155 4.340 0.000 0.000 0.272 68 R C 0.460 176.794 176.300 0.057 0.000 1.162 68 R CA -0.158 56.007 56.100 0.108 0.000 1.199 68 R CB -0.114 30.275 30.300 0.148 0.000 1.166 68 R HN 0.189 nan 8.270 nan 0.000 0.597 69 S N -0.276 115.445 115.700 0.036 0.000 2.509 69 S HA 0.711 5.181 4.470 0.000 0.000 0.297 69 S C -0.556 174.065 174.600 0.034 0.000 1.118 69 S CA -0.358 57.852 58.200 0.017 0.000 1.074 69 S CB 0.774 63.971 63.200 -0.005 0.000 1.038 69 S HN 0.760 nan 8.310 nan 0.000 0.498 70 I N -0.483 120.106 120.570 0.031 0.000 3.095 70 I HA 0.711 4.881 4.170 0.000 0.000 0.310 70 I C -0.732 175.401 176.117 0.027 0.000 1.196 70 I CA -1.241 60.080 61.300 0.035 0.000 0.985 70 I CB 1.365 39.391 38.000 0.043 0.000 1.250 70 I HN 0.335 nan 8.210 nan 0.000 0.446 71 V N 2.639 122.569 119.914 0.026 0.000 2.328 71 V HA 0.749 4.869 4.120 0.000 0.000 0.278 71 V C 0.160 176.269 176.094 0.025 0.000 1.021 71 V CA -0.101 62.212 62.300 0.022 0.000 0.838 71 V CB 0.688 32.522 31.823 0.018 0.000 0.999 71 V HN 1.070 nan 8.190 nan 0.000 0.447 72 K N 6.019 126.435 120.400 0.027 0.000 2.257 72 K HA 0.782 5.102 4.320 0.000 0.000 0.270 72 K C -0.473 176.144 176.600 0.028 0.000 1.098 72 K CA 0.368 56.674 56.287 0.030 0.000 0.943 72 K CB 0.806 33.328 32.500 0.036 0.000 1.316 72 K HN 1.556 nan 8.250 nan 0.000 0.447 73 I N 1.535 122.121 120.570 0.025 0.000 2.321 73 I HA 0.815 4.985 4.170 0.000 0.000 0.291 73 I C 0.957 177.089 176.117 0.024 0.000 0.998 73 I CA -0.436 60.877 61.300 0.022 0.000 1.227 73 I CB 0.068 38.079 38.000 0.018 0.000 1.368 73 I HN 0.992 nan 8.210 nan 0.000 0.466 74 T N 2.832 117.401 114.554 0.025 0.000 2.946 74 T HA 0.299 4.649 4.350 0.000 0.000 0.312 74 T C 1.345 176.058 174.700 0.022 0.000 1.066 74 T CA 0.655 62.771 62.100 0.026 0.000 1.138 74 T CB -0.053 68.829 68.868 0.024 0.000 1.014 74 T HN 0.987 nan 8.240 nan 0.000 0.544 75 S N 2.061 117.775 115.700 0.023 0.000 2.447 75 S HA 0.056 4.526 4.470 0.000 0.000 0.233 75 S C 2.200 176.809 174.600 0.015 0.000 1.006 75 S CA 1.176 59.387 58.200 0.018 0.000 0.957 75 S CB -0.578 62.634 63.200 0.019 0.000 0.773 75 S HN 0.971 nan 8.310 nan 0.000 0.507 76 D N 1.081 121.490 120.400 0.015 0.000 2.084 76 D HA -0.003 4.637 4.640 0.000 0.000 0.231 76 D C 1.529 177.835 176.300 0.011 0.000 1.023 76 D CA 2.147 56.154 54.000 0.012 0.000 0.934 76 D CB -1.115 39.693 40.800 0.013 0.000 1.205 76 D HN 0.523 nan 8.370 nan 0.000 0.485 77 D N -2.980 117.427 120.400 0.011 0.000 3.163 77 D HA 0.531 5.171 4.640 0.000 0.000 0.228 77 D C 1.743 178.049 176.300 0.010 0.000 1.521 77 D CA 1.791 55.796 54.000 0.009 0.000 1.334 77 D CB -0.146 40.658 40.800 0.008 0.000 1.126 77 D HN 0.971 nan 8.370 nan 0.000 0.304 78 K N -0.919 119.487 120.400 0.010 0.000 2.617 78 K HA 0.625 4.945 4.320 0.000 0.000 0.184 78 K C 1.428 178.035 176.600 0.012 0.000 1.295 78 K CA 1.399 57.692 56.287 0.011 0.000 1.112 78 K CB -0.760 31.746 32.500 0.009 0.000 1.069 78 K HN 0.671 nan 8.250 nan 0.000 0.570 79 E N 0.251 120.458 120.200 0.012 0.000 2.273 79 E HA 0.289 4.639 4.350 0.000 0.000 0.198 79 E C 1.007 177.616 176.600 0.015 0.000 1.002 79 E CA 1.676 58.084 56.400 0.012 0.000 0.828 79 E CB -0.502 29.205 29.700 0.012 0.000 0.747 79 E HN 1.713 nan 8.360 nan 0.000 0.491 80 S N -1.224 114.486 115.700 0.018 0.000 2.542 80 S HA 0.644 5.114 4.470 0.000 0.000 0.276 80 S C -0.172 174.441 174.600 0.021 0.000 1.148 80 S CA -0.054 58.158 58.200 0.021 0.000 0.886 80 S CB 1.075 64.291 63.200 0.027 0.000 1.109 80 S HN 1.198 nan 8.310 nan 0.000 0.458 81 S N 1.097 116.810 115.700 0.021 0.000 2.578 81 S HA 0.926 5.396 4.470 0.000 0.000 0.272 81 S C -1.620 172.992 174.600 0.020 0.000 1.145 81 S CA -0.581 57.631 58.200 0.020 0.000 0.835 81 S CB 2.132 65.341 63.200 0.016 0.000 1.104 81 S HN 1.074 nan 8.310 nan 0.000 0.458 82 D N -0.843 119.569 120.400 0.020 0.000 2.808 82 D HA 0.426 5.066 4.640 0.000 0.000 0.294 82 D C -1.910 174.401 176.300 0.017 0.000 1.278 82 D CA -0.292 53.719 54.000 0.018 0.000 0.756 82 D CB 1.749 42.562 40.800 0.022 0.000 1.271 82 D HN 0.725 nan 8.370 nan 0.000 0.425 83 V N 1.102 121.024 119.914 0.014 0.000 2.380 83 V HA 0.524 4.644 4.120 0.000 0.000 0.286 83 V C -0.401 175.699 176.094 0.010 0.000 1.015 83 V CA -0.628 61.679 62.300 0.011 0.000 0.834 83 V CB 1.008 32.834 31.823 0.005 0.000 1.009 83 V HN 0.674 nan 8.190 nan 0.000 0.428 84 C N 3.266 122.575 119.300 0.015 0.000 2.498 84 C HA 0.549 5.009 4.460 0.000 0.000 0.316 84 C C 0.258 175.258 174.990 0.016 0.000 1.209 84 C CA -0.964 58.062 59.018 0.015 0.000 1.518 84 C CB 1.407 29.160 27.740 0.023 0.000 2.147 84 C HN 0.967 nan 8.230 nan 0.000 0.483 85 E N 1.674 121.878 120.200 0.006 0.000 2.290 85 E HA 0.321 4.671 4.350 0.000 0.000 0.277 85 E C -0.715 175.902 176.600 0.028 0.000 1.035 85 E CA -0.182 56.222 56.400 0.005 0.000 0.873 85 E CB 0.738 30.425 29.700 -0.021 0.000 1.029 85 E HN 0.548 nan 8.360 nan 0.000 0.419 86 V N 6.176 126.122 119.914 0.054 0.000 2.439 86 V HA 0.096 4.216 4.120 0.000 0.000 0.271 86 V C 0.245 176.393 176.094 0.090 0.000 1.040 86 V CA 0.173 62.526 62.300 0.089 0.000 1.002 86 V CB 0.420 32.325 31.823 0.137 0.000 1.000 86 V HN 0.639 nan 8.190 nan 0.000 0.477 87 K N 4.649 125.087 120.400 0.063 0.000 2.208 87 K HA 0.562 4.882 4.320 0.000 0.000 0.247 87 K C -1.059 175.539 176.600 -0.003 0.000 0.953 87 K CA -0.783 55.526 56.287 0.037 0.000 0.837 87 K CB 2.227 34.737 32.500 0.018 0.000 1.131 87 K HN 0.431 nan 8.250 nan 0.000 0.431 88 F N 1.926 121.697 119.950 -0.299 0.000 2.347 88 F HA 0.418 4.945 4.527 0.000 0.000 0.366 88 F C -0.696 174.924 175.800 -0.300 0.000 1.107 88 F CA -0.859 56.797 58.000 -0.574 0.000 1.058 88 F CB 0.829 39.321 39.000 -0.847 0.000 1.236 88 F HN 0.446 nan 8.300 nan 0.000 0.456 89 S N 4.154 119.834 115.700 -0.032 0.000 2.550 89 S HA 0.467 4.937 4.470 0.000 0.000 0.270 89 S C -0.848 173.694 174.600 -0.097 0.000 1.145 89 S CA -0.518 57.597 58.200 -0.141 0.000 0.852 89 S CB 1.098 64.253 63.200 -0.074 0.000 1.119 89 S HN 0.598 nan 8.310 nan 0.000 0.465 90 D N 1.685 122.011 120.400 -0.123 0.000 2.983 90 D HA -0.158 4.482 4.640 0.000 0.000 0.225 90 D C 0.796 177.067 176.300 -0.048 0.000 1.174 90 D CA 2.218 56.175 54.000 -0.073 0.000 0.831 90 D CB -1.594 39.185 40.800 -0.034 0.000 1.104 90 D HN 1.646 nan 8.370 nan 0.000 0.421 91 G N -1.445 107.306 108.800 -0.081 0.000 2.147 91 G HA2 -0.075 3.885 3.960 0.000 0.000 0.244 91 G HA3 -0.075 3.885 3.960 0.000 0.000 0.244 91 G C 0.133 175.168 174.900 0.225 0.000 1.005 91 G CA 0.734 45.868 45.100 0.057 0.000 0.713 91 G HN 1.326 nan 8.290 nan 0.000 0.515 92 V N -0.986 119.076 119.914 0.245 0.000 2.891 92 V HA 0.733 4.853 4.120 0.000 0.000 0.304 92 V C -0.710 175.464 176.094 0.134 0.000 1.171 92 V CA -1.591 60.802 62.300 0.155 0.000 0.943 92 V CB 1.292 33.079 31.823 -0.061 0.000 1.037 92 V HN 0.453 nan 8.190 nan 0.000 0.427 93 F N 6.164 126.038 119.950 -0.126 0.000 2.462 93 F HA 0.507 5.034 4.527 0.000 0.000 0.360 93 F C 0.903 176.628 175.800 -0.125 0.000 1.134 93 F CA 0.138 58.053 58.000 -0.141 0.000 1.148 93 F CB 0.870 39.697 39.000 -0.288 0.000 1.147 93 F HN 0.675 nan 8.300 nan 0.000 0.550 94 Q N 1.958 121.789 119.800 0.052 0.000 2.378 94 Q HA 0.878 5.218 4.340 0.000 0.000 0.276 94 Q C -1.499 174.519 176.000 0.029 0.000 1.083 94 Q CA -1.295 54.513 55.803 0.009 0.000 0.856 94 Q CB 2.960 31.691 28.738 -0.011 0.000 1.383 94 Q HN 0.414 nan 8.270 nan 0.000 0.458 95 V N 0.143 120.069 119.914 0.020 0.000 3.087 95 V HA 0.249 4.369 4.120 0.000 0.000 0.306 95 V C -1.869 174.244 176.094 0.032 0.000 1.187 95 V CA -0.778 61.540 62.300 0.031 0.000 0.999 95 V CB 2.421 34.266 31.823 0.037 0.000 1.049 95 V HN 0.966 nan 8.190 nan 0.000 0.431 96 D N 3.366 123.787 120.400 0.034 0.000 2.363 96 D HA 0.219 4.859 4.640 0.000 0.000 0.263 96 D C 0.434 176.766 176.300 0.052 0.000 1.258 96 D CA 0.448 54.473 54.000 0.041 0.000 0.907 96 D CB 1.177 41.997 40.800 0.033 0.000 1.107 96 D HN 0.598 nan 8.370 nan 0.000 0.495 97 V N 1.540 121.498 119.914 0.072 0.000 2.894 97 V HA 0.304 4.424 4.120 0.000 0.000 0.373 97 V C 0.342 176.493 176.094 0.095 0.000 1.286 97 V CA -0.671 61.682 62.300 0.089 0.000 1.331 97 V CB -0.088 31.806 31.823 0.119 0.000 1.415 97 V HN 0.390 nan 8.190 nan 0.000 0.585 98 S N 2.048 117.790 115.700 0.070 0.000 3.983 98 S HA 0.685 5.155 4.470 0.000 0.000 0.194 98 S C 0.441 175.069 174.600 0.046 0.000 1.464 98 S CA 0.630 58.864 58.200 0.058 0.000 1.021 98 S CB -0.434 62.794 63.200 0.046 0.000 1.424 98 S HN 1.174 nan 8.310 nan 0.000 0.473 105 D N -0.530 120.023 120.400 0.255 0.000 2.504 105 D HA 0.280 4.921 4.640 0.000 0.000 0.276 105 D C -0.514 175.850 176.300 0.106 0.000 1.073 105 D CA 1.179 55.261 54.000 0.137 0.000 0.905 105 D CB 1.419 42.281 40.800 0.102 0.000 1.350 105 D HN 0.286 nan 8.370 nan 0.000 0.496 106 V N -1.890 118.083 119.914 0.098 0.000 2.925 106 V HA 0.893 5.013 4.120 0.000 0.000 0.311 106 V C -0.499 175.581 176.094 -0.024 0.000 1.104 106 V CA -0.464 61.859 62.300 0.038 0.000 0.954 106 V CB 2.253 34.092 31.823 0.027 0.000 1.022 106 V HN -0.010 nan 8.190 nan 0.000 0.427 107 T N 1.592 116.122 114.554 -0.040 0.000 2.827 107 T HA 0.692 5.042 4.350 0.000 0.000 0.328 107 T C -0.279 174.373 174.700 -0.080 0.000 1.598 107 T CA 0.199 62.247 62.100 -0.086 0.000 1.043 107 T CB 1.516 70.317 68.868 -0.111 0.000 1.447 107 T HN 2.236 nan 8.240 nan 0.000 0.491 108 A N 1.801 124.514 122.820 -0.179 0.000 2.561 108 A HA 0.367 4.687 4.320 0.000 0.000 0.234 108 A C 1.953 179.448 177.584 -0.149 0.000 1.055 108 A CA 0.448 52.278 52.037 -0.346 0.000 0.756 108 A CB -0.172 18.192 19.000 -1.060 0.000 0.986 108 A HN 1.695 nan 8.150 nan 0.000 0.505 109 V N 1.093 120.941 119.914 -0.110 0.000 2.809 109 V HA 0.042 4.162 4.120 0.000 0.000 0.256 109 V C 1.598 177.674 176.094 -0.030 0.000 1.080 109 V CA 2.091 64.369 62.300 -0.036 0.000 1.102 109 V CB -1.060 30.752 31.823 -0.017 0.000 0.705 109 V HN 1.026 nan 8.190 nan 0.000 0.475 110 G N -1.987 106.755 108.800 -0.096 0.000 2.985 110 G HA2 0.027 3.987 3.960 0.000 0.000 0.209 110 G HA3 0.027 3.987 3.960 0.000 0.000 0.209 110 G C 0.615 175.682 174.900 0.278 0.000 1.165 110 G CA 0.009 45.115 45.100 0.010 0.000 0.776 110 G HN 0.616 nan 8.290 nan 0.000 0.541 111 W N -0.126 121.158 121.300 -0.026 0.000 2.862 111 W HA 0.475 5.135 4.660 0.000 0.000 0.376 111 W C 0.698 177.207 176.519 -0.018 0.000 1.028 111 W CA -1.708 55.620 57.345 -0.028 0.000 1.757 111 W CB -0.397 29.032 29.460 -0.051 0.000 1.128 111 W HN 0.052 nan 8.180 nan 0.000 0.566 112 V N 1.325 121.351 119.914 0.187 0.000 2.458 112 V HA 0.342 4.462 4.120 0.000 0.000 0.287 112 V C 1.066 177.227 176.094 0.112 0.000 1.009 112 V CA 1.708 64.082 62.300 0.124 0.000 1.091 112 V CB -0.220 31.654 31.823 0.084 0.000 0.960 112 V HN 0.212 nan 8.190 nan 0.000 0.476 113 E N 4.172 124.438 120.200 0.109 0.000 2.012 113 E HA 0.074 4.424 4.350 0.000 0.000 0.192 113 E C 1.728 178.364 176.600 0.061 0.000 0.977 113 E CA 1.436 57.884 56.400 0.080 0.000 0.832 113 E CB -0.808 28.944 29.700 0.086 0.000 0.790 113 E HN 2.005 nan 8.360 nan 0.000 0.466 114 Y N 0.157 120.494 120.300 0.062 0.000 2.740 114 Y HA 0.655 5.205 4.550 0.000 0.000 0.356 114 Y C 0.812 176.738 175.900 0.043 0.000 1.101 114 Y CA 0.109 58.236 58.100 0.045 0.000 1.477 114 Y CB -1.028 37.457 38.460 0.041 0.000 1.296 114 Y HN 0.793 nan 8.280 nan 0.000 0.507 115 A N -0.418 122.430 122.820 0.046 0.000 2.569 115 A HA 0.760 5.080 4.320 0.000 0.000 0.290 115 A C -0.346 177.260 177.584 0.036 0.000 1.136 115 A CA -0.336 51.726 52.037 0.041 0.000 0.710 115 A CB 1.150 20.178 19.000 0.048 0.000 1.303 115 A HN 0.591 nan 8.150 nan 0.000 0.413 116 T N 0.839 115.412 114.554 0.030 0.000 2.812 116 T HA 0.623 4.973 4.350 0.000 0.000 0.282 116 T C -0.983 173.732 174.700 0.026 0.000 0.990 116 T CA -0.272 61.843 62.100 0.025 0.000 0.960 116 T CB -0.111 68.769 68.868 0.019 0.000 0.948 116 T HN 0.435 nan 8.240 nan 0.000 0.438 117 I N 4.375 124.960 120.570 0.026 0.000 2.377 117 I HA 0.470 4.640 4.170 0.000 0.000 0.293 117 I C 0.178 176.309 176.117 0.025 0.000 0.987 117 I CA -0.708 60.608 61.300 0.027 0.000 1.185 117 I CB 1.647 39.664 38.000 0.029 0.000 1.341 117 I HN 0.589 nan 8.210 nan 0.000 0.455 118 E N 6.231 126.447 120.200 0.027 0.000 2.218 118 E HA 0.347 4.697 4.350 0.000 0.000 0.263 118 E C -1.411 175.210 176.600 0.035 0.000 0.879 118 E CA -0.679 55.737 56.400 0.027 0.000 0.762 118 E CB 2.184 31.897 29.700 0.021 0.000 1.166 118 E HN 0.334 nan 8.360 nan 0.000 0.415 119 V N 6.825 126.766 119.914 0.045 0.000 2.585 119 V HA 0.023 4.144 4.120 0.000 0.000 0.296 119 V C 1.283 177.405 176.094 0.046 0.000 1.035 119 V CA 0.527 62.862 62.300 0.059 0.000 1.084 119 V CB 0.658 32.535 31.823 0.089 0.000 0.953 119 V HN 0.723 nan 8.190 nan 0.000 0.483 120 I N 1.139 121.734 120.570 0.041 0.000 4.327 120 I HA 0.698 4.868 4.170 0.000 0.000 0.331 120 I C 0.666 176.799 176.117 0.027 0.000 1.348 120 I CA 0.487 61.804 61.300 0.028 0.000 1.152 120 I CB 0.785 38.797 38.000 0.019 0.000 1.151 120 I HN 0.703 nan 8.210 nan 0.000 0.410 121 G N 1.828 110.650 108.800 0.037 0.000 2.399 121 G HA2 0.239 4.199 3.960 0.000 0.000 0.256 121 G HA3 0.239 4.199 3.960 0.000 0.000 0.256 121 G C -2.275 172.645 174.900 0.033 0.000 1.236 121 G CA 0.116 45.234 45.100 0.030 0.000 0.914 121 G HN 0.390 nan 8.290 nan 0.000 0.482 122 D N -1.699 118.699 120.400 -0.004 0.000 2.717 122 D HA 0.460 5.100 4.640 0.000 0.000 0.223 122 D C 1.338 177.554 176.300 -0.140 0.000 1.240 122 D CA -0.016 53.964 54.000 -0.034 0.000 0.801 122 D CB 1.423 42.230 40.800 0.012 0.000 1.556 122 D HN 1.367 nan 8.370 nan 0.000 0.462 123 V N 1.342 121.113 119.914 -0.238 0.000 2.439 123 V HA -0.316 3.804 4.120 0.000 0.000 0.253 123 V C 1.865 177.612 176.094 -0.578 0.000 1.074 123 V CA 1.586 63.648 62.300 -0.396 0.000 1.076 123 V CB -1.296 30.229 31.823 -0.496 0.000 0.664 123 V HN 0.571 nan 8.190 nan 0.000 0.461 124 Y N -0.034 120.028 120.300 -0.396 0.000 2.130 124 Y HA -0.141 4.409 4.550 0.000 0.000 0.287 124 Y C 2.687 178.305 175.900 -0.470 0.000 1.124 124 Y CA 1.873 59.540 58.100 -0.722 0.000 1.118 124 Y CB -0.203 37.389 38.460 -1.445 0.000 0.994 124 Y HN 0.349 nan 8.280 nan 0.000 0.497 125 Q N -0.085 119.611 119.800 -0.172 0.000 2.451 125 Q HA -0.016 4.324 4.340 0.000 0.000 0.206 125 Q C -0.326 175.654 176.000 -0.033 0.000 0.947 125 Q CA 0.670 56.449 55.803 -0.040 0.000 0.937 125 Q CB -0.104 28.645 28.738 0.019 0.000 1.025 125 Q HN 0.532 nan 8.270 nan 0.000 0.511 126 N N -0.170 118.485 118.700 -0.075 0.000 2.628 126 N HA 0.066 4.806 4.740 0.000 0.000 0.299 126 N C -2.257 173.205 175.510 -0.078 0.000 1.834 126 N CA -0.749 52.269 53.050 -0.053 0.000 0.871 126 N CB 0.965 39.430 38.487 -0.037 0.000 1.377 126 N HN -0.011 nan 8.380 nan 0.000 0.493 127 P HA -0.238 nan 4.420 nan 0.000 0.217 127 P C 0.410 177.669 177.300 -0.068 0.000 1.148 127 P CA 1.676 64.713 63.100 -0.106 0.000 0.834 127 P CB 0.402 32.052 31.700 -0.084 0.000 0.783 128 E N -0.216 119.958 120.200 -0.043 0.000 2.318 128 E HA 0.005 4.356 4.350 0.000 0.000 0.193 128 E C 2.210 178.795 176.600 -0.025 0.000 0.998 128 E CA 0.107 56.491 56.400 -0.028 0.000 0.859 128 E CB -1.594 28.098 29.700 -0.015 0.000 0.812 128 E HN 0.200 nan 8.360 nan 0.000 0.492 129 L N 0.411 121.617 121.223 -0.029 0.000 2.263 129 L HA -0.070 4.270 4.340 0.000 0.000 0.216 129 L C 0.594 177.453 176.870 -0.020 0.000 1.111 129 L CA 0.621 55.449 54.840 -0.021 0.000 0.773 129 L CB 0.027 42.073 42.059 -0.021 0.000 0.906 129 L HN 0.213 nan 8.230 nan 0.000 0.439 130 L N 0.952 122.158 121.223 -0.028 0.000 2.912 130 L HA 0.164 4.504 4.340 0.000 0.000 0.246 130 L C 0.035 176.896 176.870 -0.015 0.000 1.371 130 L CA 0.990 55.817 54.840 -0.023 0.000 1.196 130 L CB -1.531 40.508 42.059 -0.032 0.000 1.596 130 L HN 0.257 nan 8.230 nan 0.000 0.429 131 E N -0.725 119.468 120.200 -0.010 0.000 2.403 131 E HA 0.323 4.673 4.350 0.000 0.000 0.280 131 E C -0.062 176.536 176.600 -0.003 0.000 1.101 131 E CA 0.013 56.409 56.400 -0.006 0.000 0.856 131 E CB 1.724 31.419 29.700 -0.008 0.000 1.303 131 E HN 0.162 nan 8.360 nan 0.000 0.441 132 G N 1.173 109.973 108.800 -0.001 0.000 2.370 132 G HA2 -0.197 3.763 3.960 0.000 0.000 0.293 132 G HA3 -0.197 3.763 3.960 0.000 0.000 0.293 132 G C 0.519 175.420 174.900 0.002 0.000 0.992 132 G CA 0.712 45.812 45.100 0.000 0.000 1.247 132 G HN 0.606 nan 8.290 nan 0.000 0.505 133 V N -2.853 117.063 119.914 0.003 0.000 3.546 133 V HA 0.988 5.108 4.120 0.000 0.000 0.296 133 V C 0.508 176.604 176.094 0.004 0.000 1.082 133 V CA 0.892 63.194 62.300 0.004 0.000 1.086 133 V CB 1.232 33.058 31.823 0.005 0.000 1.174 133 V HN 1.993 nan 8.190 nan 0.000 0.464 134 K N 0.000 120.403 120.400 0.005 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.290 56.287 0.004 0.000 0.838 134 K CB 0.000 32.502 32.500 0.004 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543