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 2i2v_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.900 174.900 0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 G N -0.176 108.624 108.800 -0.000 0.000 2.203 7 G HA2 -0.051 3.909 3.960 0.000 0.000 0.263 7 G HA3 -0.051 3.909 3.960 0.000 0.000 0.263 7 G C 0.172 175.072 174.900 -0.000 0.000 1.012 7 G CA 1.249 46.349 45.100 -0.000 0.000 0.749 7 G HN 1.445 nan 8.290 nan 0.000 0.512 8 S N -1.298 114.402 115.700 -0.000 0.000 2.521 8 S HA 0.906 5.376 4.470 0.000 0.000 0.295 8 S C 0.160 174.760 174.600 -0.000 0.000 1.098 8 S CA 0.494 58.694 58.200 0.000 0.000 0.999 8 S CB 2.871 66.071 63.200 0.000 0.000 1.034 8 S HN 1.298 nan 8.310 nan 0.000 0.483 9 T N 2.142 116.696 114.554 -0.000 0.000 2.634 9 T HA 0.348 4.698 4.350 0.000 0.000 0.223 9 T C -1.596 173.104 174.700 -0.000 0.000 2.250 9 T CA -0.312 61.788 62.100 -0.000 0.000 0.925 9 T CB -0.605 68.263 68.868 -0.000 0.000 2.379 9 T HN 0.797 nan 8.240 nan 0.000 0.333 10 R N 0.475 120.975 120.500 -0.000 0.000 3.618 10 R HA 0.147 4.487 4.340 0.000 0.000 0.580 10 R C -0.737 175.563 176.300 -0.000 0.000 0.243 10 R CA 1.085 57.185 56.100 -0.000 0.000 1.793 10 R CB -1.254 29.046 30.300 -0.000 0.000 0.969 10 R HN 1.102 nan 8.270 nan 0.000 0.583 11 N N -2.069 116.631 118.700 -0.000 0.000 4.851 11 N HA 0.260 5.000 4.740 0.000 0.000 0.190 11 N C -0.385 175.125 175.510 -0.001 0.000 1.101 11 N CA 0.513 53.563 53.050 -0.000 0.000 0.958 11 N CB 0.637 39.124 38.487 -0.000 0.000 1.570 11 N HN 0.766 nan 8.380 nan 0.000 0.601 12 G N 1.220 110.020 108.800 -0.001 0.000 2.529 12 G HA2 0.408 4.368 3.960 0.000 0.000 0.277 12 G HA3 0.408 4.368 3.960 0.000 0.000 0.277 12 G C 0.265 175.164 174.900 -0.001 0.000 1.383 12 G CA 0.420 45.519 45.100 -0.001 0.000 1.050 12 G HN 0.658 nan 8.290 nan 0.000 0.526 13 R N -2.049 118.451 120.500 -0.001 0.000 3.234 13 R HA 0.376 4.716 4.340 0.000 0.000 0.223 13 R C 1.504 177.803 176.300 -0.001 0.000 1.644 13 R CA -0.256 55.844 56.100 -0.001 0.000 1.009 13 R CB -0.182 30.117 30.300 -0.002 0.000 1.959 13 R HN 0.449 nan 8.270 nan 0.000 0.534 14 D N 0.205 120.605 120.400 -0.001 0.000 2.327 14 D HA -0.174 4.466 4.640 0.000 0.000 0.205 14 D C 0.080 176.380 176.300 -0.000 0.000 1.036 14 D CA 2.759 56.759 54.000 -0.000 0.000 0.897 14 D CB -0.277 40.523 40.800 -0.000 0.000 1.117 14 D HN 0.430 nan 8.370 nan 0.000 0.471 15 S N -0.199 115.500 115.700 -0.002 0.000 3.521 15 S HA -0.238 4.232 4.470 0.000 0.000 0.328 15 S C 0.809 175.409 174.600 0.000 0.000 1.165 15 S CA 0.710 58.909 58.200 -0.002 0.000 0.941 15 S CB -1.015 62.184 63.200 -0.002 0.000 0.951 15 S HN 0.324 nan 8.310 nan 0.000 0.539 16 E N 0.507 120.707 120.200 0.001 0.000 2.831 16 E HA -0.383 3.967 4.350 0.000 0.000 0.227 16 E C 0.867 177.470 176.600 0.005 0.000 0.895 16 E CA 2.045 58.447 56.400 0.003 0.000 1.313 16 E CB -1.479 28.224 29.700 0.004 0.000 1.338 16 E HN 2.022 nan 8.360 nan 0.000 0.485 17 A N 1.524 124.347 122.820 0.005 0.000 1.574 17 A HA 0.012 4.332 4.320 0.000 0.000 0.304 17 A C 0.141 177.731 177.584 0.011 0.000 0.927 17 A CA 1.662 53.704 52.037 0.007 0.000 0.514 17 A CB -0.892 18.112 19.000 0.007 0.000 1.812 17 A HN 0.551 nan 8.150 nan 0.000 0.245 18 K N 0.280 120.689 120.400 0.016 0.000 3.533 18 K HA 0.487 4.807 4.320 0.000 0.000 0.377 18 K C -1.045 175.574 176.600 0.032 0.000 1.081 18 K CA -0.240 56.060 56.287 0.021 0.000 0.823 18 K CB 0.228 32.736 32.500 0.014 0.000 1.496 18 K HN 1.021 nan 8.250 nan 0.000 0.480 19 R N 1.424 121.948 120.500 0.041 0.000 2.389 19 R HA 0.397 4.737 4.340 0.000 0.000 0.295 19 R C 0.319 176.636 176.300 0.028 0.000 1.075 19 R CA 0.049 56.185 56.100 0.060 0.000 1.005 19 R CB -0.054 30.296 30.300 0.084 0.000 0.987 19 R HN 0.470 nan 8.270 nan 0.000 0.452 20 L N 0.763 122.002 121.223 0.026 0.000 3.016 20 L HA 0.402 4.742 4.340 0.000 0.000 0.267 20 L C 0.798 177.695 176.870 0.045 0.000 1.182 20 L CA -0.176 54.693 54.840 0.048 0.000 0.997 20 L CB 0.987 43.078 42.059 0.053 0.000 1.354 20 L HN 0.874 nan 8.230 nan 0.000 0.569 21 G N 1.245 109.974 108.800 -0.120 0.000 4.632 21 G HA2 0.401 4.361 3.960 0.000 0.000 0.244 21 G HA3 0.401 4.361 3.960 0.000 0.000 0.244 21 G C -0.104 174.370 174.900 -0.711 0.000 1.070 21 G CA -0.231 44.593 45.100 -0.460 0.000 0.791 21 G HN -0.045 nan 8.290 nan 0.000 0.544 22 V N -0.293 119.165 119.914 -0.760 0.000 2.763 22 V HA 0.571 4.691 4.120 0.000 0.000 0.306 22 V C 0.693 176.526 176.094 -0.434 0.000 1.059 22 V CA -0.393 61.672 62.300 -0.392 0.000 1.138 22 V CB 0.719 32.386 31.823 -0.259 0.000 0.940 22 V HN 1.321 nan 8.190 nan 0.000 0.489 23 K N 2.360 122.738 120.400 -0.036 0.000 1.786 23 K HA -0.261 4.059 4.320 0.000 0.000 0.615 23 K C -0.039 176.621 176.600 0.100 0.000 1.705 23 K CA 1.283 57.616 56.287 0.078 0.000 1.113 23 K CB -0.682 31.853 32.500 0.059 0.000 1.859 23 K HN 1.547 nan 8.250 nan 0.000 0.668 24 R N 0.807 121.408 120.500 0.167 0.000 2.480 24 R HA 0.368 4.708 4.340 0.000 0.000 0.303 24 R C -0.558 175.976 176.300 0.390 0.000 0.985 24 R CA 0.667 56.887 56.100 0.201 0.000 1.051 24 R CB -0.187 30.203 30.300 0.150 0.000 0.935 24 R HN 0.388 nan 8.270 nan 0.000 0.410 25 F N 0.347 120.334 119.950 0.061 0.000 2.661 25 F HA 0.468 4.995 4.527 0.000 0.000 0.347 25 F C 1.770 177.590 175.800 0.034 0.000 1.086 25 F CA -1.308 56.720 58.000 0.047 0.000 1.016 25 F CB 2.052 41.083 39.000 0.051 0.000 1.368 25 F HN 0.678 nan 8.300 nan 0.000 0.505 26 G N -0.047 108.801 108.800 0.080 0.000 2.448 26 G HA2 0.100 4.060 3.960 0.000 0.000 0.219 26 G HA3 0.100 4.060 3.960 0.000 0.000 0.219 26 G C 0.785 175.735 174.900 0.084 0.000 1.127 26 G CA 0.443 45.561 45.100 0.030 0.000 0.766 26 G HN 1.160 nan 8.290 nan 0.000 0.552 27 G N 0.376 109.268 108.800 0.154 0.000 2.222 27 G HA2 -0.154 3.806 3.960 0.000 0.000 0.234 27 G HA3 -0.154 3.806 3.960 0.000 0.000 0.234 27 G C 0.136 175.079 174.900 0.073 0.000 0.698 27 G CA 0.543 45.721 45.100 0.131 0.000 1.094 27 G HN 0.628 nan 8.290 nan 0.000 0.316 28 E N 1.052 121.284 120.200 0.053 0.000 2.569 28 E HA 0.318 4.668 4.350 0.000 0.000 0.258 28 E C 1.985 178.601 176.600 0.028 0.000 1.390 28 E CA 0.210 56.626 56.400 0.027 0.000 1.049 28 E CB 0.008 29.714 29.700 0.010 0.000 1.009 28 E HN 0.298 nan 8.360 nan 0.000 0.580 29 S N -0.926 114.787 115.700 0.021 0.000 2.441 29 S HA -0.116 4.354 4.470 0.000 0.000 0.242 29 S C 0.708 175.330 174.600 0.036 0.000 1.018 29 S CA 1.136 59.356 58.200 0.033 0.000 0.988 29 S CB -0.083 63.133 63.200 0.027 0.000 0.778 29 S HN 0.371 nan 8.310 nan 0.000 0.498 30 V N 1.334 121.237 119.914 -0.017 0.000 4.877 30 V HA 0.264 4.384 4.120 0.000 0.000 0.465 30 V C -0.510 175.477 176.094 -0.178 0.000 1.436 30 V CA -0.357 61.875 62.300 -0.114 0.000 2.375 30 V CB -0.325 31.382 31.823 -0.194 0.000 0.492 30 V HN 0.226 nan 8.190 nan 0.000 0.500 31 L N 1.746 122.918 121.223 -0.084 0.000 2.416 31 L HA 0.452 4.792 4.340 0.000 0.000 0.212 31 L C 2.046 178.850 176.870 -0.112 0.000 1.200 31 L CA 0.867 55.671 54.840 -0.060 0.000 0.841 31 L CB 0.287 42.364 42.059 0.030 0.000 1.299 31 L HN 0.528 nan 8.230 nan 0.000 0.538 32 A N -0.585 122.200 122.820 -0.059 0.000 1.843 32 A HA 0.301 4.621 4.320 0.000 0.000 0.213 32 A C 1.563 179.124 177.584 -0.039 0.000 1.239 32 A CA 1.399 53.397 52.037 -0.065 0.000 0.606 32 A CB -0.928 18.055 19.000 -0.030 0.000 0.903 32 A HN 1.066 nan 8.150 nan 0.000 0.455 33 G N -1.666 107.129 108.800 -0.010 0.000 4.890 33 G HA2 -0.179 3.781 3.960 0.000 0.000 0.221 33 G HA3 -0.179 3.781 3.960 0.000 0.000 0.221 33 G C 0.569 175.468 174.900 -0.002 0.000 1.472 33 G CA 0.979 46.064 45.100 -0.025 0.000 0.962 33 G HN 1.997 nan 8.290 nan 0.000 0.671 34 S N 0.113 115.813 115.700 0.000 0.000 2.737 34 S HA 0.683 5.153 4.470 0.000 0.000 0.269 34 S C 1.079 175.689 174.600 0.016 0.000 1.150 34 S CA 0.050 58.270 58.200 0.032 0.000 1.077 34 S CB 0.615 63.848 63.200 0.055 0.000 1.075 34 S HN 0.539 nan 8.310 nan 0.000 0.476 35 I N 3.658 124.238 120.570 0.015 0.000 2.188 35 I HA 0.080 4.250 4.170 0.000 0.000 0.237 35 I C 0.784 176.908 176.117 0.012 0.000 1.073 35 I CA 0.446 61.751 61.300 0.007 0.000 1.359 35 I CB -0.205 37.797 38.000 0.003 0.000 1.083 35 I HN 0.728 nan 8.210 nan 0.000 0.412 36 I N 2.422 123.001 120.570 0.015 0.000 2.732 36 I HA -0.240 3.930 4.170 0.000 0.000 0.126 36 I C 0.445 176.572 176.117 0.017 0.000 0.882 36 I CA -0.177 61.131 61.300 0.014 0.000 2.786 36 I CB -1.182 36.828 38.000 0.016 0.000 0.554 36 I HN 0.003 nan 8.210 nan 0.000 0.352 37 V N 6.285 126.211 119.914 0.021 0.000 3.923 37 V HA 0.006 4.126 4.120 0.000 0.000 0.292 37 V C 1.729 177.863 176.094 0.068 0.000 1.070 37 V CA 0.243 62.569 62.300 0.043 0.000 1.103 37 V CB 0.429 32.264 31.823 0.020 0.000 1.175 37 V HN 0.913 nan 8.190 nan 0.000 0.471 38 R N -1.093 119.497 120.500 0.151 0.000 2.299 38 R HA -0.255 4.085 4.340 0.000 0.000 0.153 38 R C 1.069 177.361 176.300 -0.014 0.000 0.885 38 R CA 1.829 58.007 56.100 0.130 0.000 1.883 38 R CB -2.036 28.286 30.300 0.037 0.000 0.864 38 R HN 1.008 nan 8.270 nan 0.000 0.666 39 Q N 3.159 122.932 119.800 -0.045 0.000 2.256 39 Q HA 0.026 4.366 4.340 0.000 0.000 0.281 39 Q C 1.034 176.838 176.000 -0.327 0.000 1.162 39 Q CA 1.151 56.865 55.803 -0.149 0.000 0.943 39 Q CB 0.480 29.172 28.738 -0.077 0.000 1.195 39 Q HN 0.536 nan 8.270 nan 0.000 0.403 40 R N 3.243 123.435 120.500 -0.514 0.000 2.221 40 R HA 0.155 4.495 4.340 0.000 0.000 0.195 40 R C 1.141 176.855 176.300 -0.975 0.000 0.956 40 R CA 0.955 56.603 56.100 -0.753 0.000 1.064 40 R CB 0.203 30.072 30.300 -0.720 0.000 1.049 40 R HN 0.626 nan 8.270 nan 0.000 0.534 41 G N -0.843 107.671 108.800 -0.476 0.000 3.079 41 G HA2 0.040 4.000 3.960 0.000 0.000 0.233 41 G HA3 0.040 4.000 3.960 0.000 0.000 0.233 41 G C 0.805 175.694 174.900 -0.019 0.000 1.062 41 G CA 0.035 45.050 45.100 -0.142 0.000 0.809 41 G HN 0.210 nan 8.290 nan 0.000 0.535 42 T N 0.992 115.498 114.554 -0.080 0.000 2.881 42 T HA 0.085 4.435 4.350 0.000 0.000 0.270 42 T C 0.523 175.238 174.700 0.026 0.000 1.068 42 T CA 0.972 63.065 62.100 -0.011 0.000 1.131 42 T CB 0.029 68.885 68.868 -0.019 0.000 0.871 42 T HN 0.014 nan 8.240 nan 0.000 0.479 43 K N 0.099 120.479 120.400 -0.034 0.000 2.550 43 K HA 0.444 4.764 4.320 0.000 0.000 0.252 43 K C -1.640 174.882 176.600 -0.131 0.000 0.943 43 K CA -0.523 55.768 56.287 0.007 0.000 0.806 43 K CB 1.834 34.361 32.500 0.045 0.000 1.289 43 K HN 0.039 nan 8.250 nan 0.000 0.435 44 F N 2.158 121.976 119.950 -0.221 0.000 2.523 44 F HA 0.306 4.833 4.527 0.000 0.000 0.329 44 F C 0.954 176.690 175.800 -0.107 0.000 1.061 44 F CA -0.493 57.318 58.000 -0.316 0.000 0.967 44 F CB 1.007 39.346 39.000 -1.103 0.000 1.218 44 F HN 0.433 nan 8.300 nan 0.000 0.480 45 H N 1.515 120.636 119.070 0.084 0.000 2.683 45 H HA 0.752 5.308 4.556 0.000 0.000 0.339 45 H C -0.866 174.621 175.328 0.266 0.000 1.081 45 H CA -0.903 55.220 56.048 0.125 0.000 1.432 45 H CB 0.335 30.146 29.762 0.082 0.000 1.462 45 H HN 0.711 nan 8.280 nan 0.000 0.557 46 A N 1.656 124.612 122.820 0.227 0.000 2.597 46 A HA 0.618 4.938 4.320 0.000 0.000 0.292 46 A C 0.420 178.061 177.584 0.096 0.000 1.057 46 A CA -0.077 52.068 52.037 0.180 0.000 0.674 46 A CB 0.921 20.099 19.000 0.297 0.000 1.278 46 A HN 1.519 nan 8.150 nan 0.000 0.416 47 G N 0.038 108.868 108.800 0.050 0.000 2.601 47 G HA2 0.242 4.202 3.960 0.000 0.000 0.261 47 G HA3 0.242 4.202 3.960 0.000 0.000 0.261 47 G C 1.039 175.960 174.900 0.036 0.000 1.289 47 G CA 0.779 45.896 45.100 0.029 0.000 0.920 47 G HN 2.435 nan 8.290 nan 0.000 0.571 48 A N 0.946 123.785 122.820 0.032 0.000 2.081 48 A HA 0.392 4.712 4.320 0.000 0.000 0.213 48 A C 0.982 178.602 177.584 0.061 0.000 1.374 48 A CA 1.618 53.678 52.037 0.039 0.000 1.203 48 A CB -1.279 17.744 19.000 0.037 0.000 0.786 48 A HN 1.787 nan 8.150 nan 0.000 0.535 49 N N -1.485 117.256 118.700 0.067 0.000 2.636 49 N HA 0.429 5.169 4.740 0.000 0.000 0.261 49 N C -0.544 175.025 175.510 0.097 0.000 1.195 49 N CA 0.144 53.259 53.050 0.108 0.000 0.902 49 N CB 1.469 40.027 38.487 0.118 0.000 1.627 49 N HN 0.242 nan 8.380 nan 0.000 0.491 50 V N -1.375 118.591 119.914 0.086 0.000 6.511 50 V HA 0.496 4.617 4.120 0.000 0.000 0.063 50 V C 1.560 177.663 176.094 0.016 0.000 0.839 50 V CA 0.497 62.857 62.300 0.100 0.000 0.935 50 V CB -1.129 30.740 31.823 0.077 0.000 1.655 50 V HN 1.021 nan 8.190 nan 0.000 0.643 51 G N 0.187 108.847 108.800 -0.233 0.000 5.218 51 G HA2 -0.411 3.549 3.960 0.000 0.000 0.342 51 G HA3 -0.411 3.549 3.960 0.000 0.000 0.342 51 G C 1.642 176.469 174.900 -0.122 0.000 1.391 51 G CA 2.254 47.175 45.100 -0.297 0.000 1.096 51 G HN 2.533 nan 8.290 nan 0.000 0.831 52 C N 1.964 121.244 119.300 -0.034 0.000 3.630 52 C HA 0.188 4.648 4.460 0.000 0.000 0.297 52 C C 1.597 176.536 174.990 -0.084 0.000 1.219 52 C CA 0.539 59.475 59.018 -0.137 0.000 2.284 52 C CB -2.092 25.352 27.740 -0.494 0.000 1.430 52 C HN 2.450 nan 8.230 nan 0.000 0.573 53 G N 2.812 111.612 108.800 0.001 0.000 2.785 53 G HA2 0.235 4.195 3.960 0.000 0.000 0.256 53 G HA3 0.235 4.195 3.960 0.000 0.000 0.256 53 G C 0.861 175.695 174.900 -0.109 0.000 1.248 53 G CA 0.158 45.248 45.100 -0.017 0.000 0.914 53 G HN 0.964 nan 8.290 nan 0.000 0.580 54 R N 0.102 120.531 120.500 -0.117 0.000 2.113 54 R HA -0.136 4.204 4.340 0.000 0.000 0.244 54 R C 1.613 177.692 176.300 -0.369 0.000 1.142 54 R CA 1.724 57.710 56.100 -0.191 0.000 0.953 54 R CB -0.288 29.937 30.300 -0.126 0.000 0.860 54 R HN 0.725 nan 8.270 nan 0.000 0.438 55 D N 0.502 120.737 120.400 -0.275 0.000 2.519 55 D HA -0.080 4.560 4.640 0.000 0.000 0.238 55 D C -0.344 175.805 176.300 -0.252 0.000 1.192 55 D CA -0.016 53.801 54.000 -0.305 0.000 0.835 55 D CB -0.352 40.367 40.800 -0.133 0.000 0.975 55 D HN 0.338 nan 8.370 nan 0.000 0.490 56 H N -1.473 117.547 119.070 -0.083 0.000 2.884 56 H HA -0.154 4.402 4.556 0.000 0.000 0.289 56 H C -0.381 174.888 175.328 -0.099 0.000 1.142 56 H CA 1.172 57.146 56.048 -0.123 0.000 1.158 56 H CB -2.733 26.944 29.762 -0.141 0.000 1.325 56 H HN 0.220 nan 8.280 nan 0.000 0.366 57 T N 3.852 118.408 114.554 0.004 0.000 2.750 57 T HA 0.110 4.460 4.350 0.000 0.000 0.286 57 T C 1.193 175.910 174.700 0.028 0.000 0.911 57 T CA -0.714 61.391 62.100 0.008 0.000 1.130 57 T CB 0.428 69.292 68.868 -0.007 0.000 0.873 57 T HN 0.125 nan 8.240 nan 0.000 0.536 58 L N 5.709 126.943 121.223 0.019 0.000 2.827 58 L HA -0.001 4.339 4.340 0.000 0.000 0.280 58 L C 1.246 178.172 176.870 0.094 0.000 1.122 58 L CA 0.491 55.357 54.840 0.043 0.000 1.044 58 L CB -1.843 40.216 42.059 0.001 0.000 1.402 58 L HN 0.701 nan 8.230 nan 0.000 0.467 59 F N 4.569 124.500 119.950 -0.031 0.000 2.048 59 F HA -0.153 4.374 4.527 0.000 0.000 0.300 59 F C 1.317 177.110 175.800 -0.010 0.000 1.221 59 F CA 1.843 59.832 58.000 -0.020 0.000 1.214 59 F CB 0.227 39.218 39.000 -0.016 0.000 0.941 59 F HN 0.637 nan 8.300 nan 0.000 0.531 60 A N 0.181 123.336 122.820 0.558 0.000 2.908 60 A HA 0.015 4.335 4.320 0.000 0.000 0.462 60 A C 0.270 178.112 177.584 0.431 0.000 0.888 60 A CA 0.212 52.433 52.037 0.308 0.000 0.575 60 A CB -1.901 17.136 19.000 0.062 0.000 2.534 60 A HN 0.511 nan 8.150 nan 0.000 0.420 61 K N 1.497 122.193 120.400 0.493 0.000 3.045 61 K HA 0.616 4.936 4.320 0.000 0.000 0.355 61 K C 1.466 178.194 176.600 0.213 0.000 1.033 61 K CA 0.689 57.221 56.287 0.408 0.000 1.253 61 K CB -0.184 32.410 32.500 0.157 0.000 1.198 61 K HN 2.011 nan 8.250 nan 0.000 0.487 62 A N 2.634 125.536 122.820 0.137 0.000 2.600 62 A HA -0.076 4.244 4.320 0.000 0.000 0.244 62 A C -0.505 177.125 177.584 0.077 0.000 1.016 62 A CA 0.368 52.459 52.037 0.090 0.000 0.778 62 A CB -1.091 17.947 19.000 0.063 0.000 0.920 62 A HN 0.564 nan 8.150 nan 0.000 0.513 63 D N 1.734 122.173 120.400 0.064 0.000 2.601 63 D HA 0.334 4.974 4.640 0.000 0.000 0.229 63 D C 0.444 176.777 176.300 0.055 0.000 1.140 63 D CA 1.177 55.210 54.000 0.055 0.000 0.862 63 D CB 0.361 41.187 40.800 0.042 0.000 1.192 63 D HN 1.337 nan 8.370 nan 0.000 0.480 64 G N 0.418 109.255 108.800 0.062 0.000 2.350 64 G HA2 0.072 4.032 3.960 0.000 0.000 0.304 64 G HA3 0.072 4.032 3.960 0.000 0.000 0.304 64 G C -0.858 174.093 174.900 0.084 0.000 1.421 64 G CA -1.111 44.027 45.100 0.064 0.000 0.934 64 G HN 0.422 nan 8.290 nan 0.000 0.632 65 K N -0.540 119.911 120.400 0.084 0.000 2.542 65 K HA 0.259 4.579 4.320 0.000 0.000 0.276 65 K C 0.485 177.142 176.600 0.094 0.000 0.963 65 K CA 0.101 56.452 56.287 0.106 0.000 0.975 65 K CB 0.757 33.309 32.500 0.087 0.000 0.901 65 K HN 0.421 nan 8.250 nan 0.000 0.506 66 V N 2.000 121.979 119.914 0.107 0.000 2.713 66 V HA 0.149 4.269 4.120 0.000 0.000 0.307 66 V C 1.005 177.143 176.094 0.074 0.000 1.052 66 V CA -0.590 61.742 62.300 0.054 0.000 0.967 66 V CB 1.649 33.484 31.823 0.019 0.000 1.019 66 V HN 0.737 nan 8.190 nan 0.000 0.459 67 K N 1.794 122.215 120.400 0.034 0.000 2.274 67 K HA 0.409 4.729 4.320 0.000 0.000 0.219 67 K C -0.366 176.360 176.600 0.209 0.000 1.058 67 K CA 0.031 56.371 56.287 0.088 0.000 0.920 67 K CB -0.047 32.482 32.500 0.049 0.000 1.124 67 K HN 0.381 nan 8.250 nan 0.000 0.464 68 F N 0.868 120.844 119.950 0.044 0.000 2.173 68 F HA -0.204 4.323 4.527 0.000 0.000 0.477 68 F C 0.246 176.079 175.800 0.056 0.000 1.237 68 F CA 0.521 58.550 58.000 0.049 0.000 1.543 68 F CB -0.824 38.186 39.000 0.016 0.000 2.432 68 F HN 0.325 nan 8.300 nan 0.000 0.736 69 E N 0.459 120.813 120.200 0.256 0.000 3.846 69 E HA 0.860 5.210 4.350 0.000 0.000 0.262 69 E C -0.834 175.878 176.600 0.186 0.000 0.786 69 E CA -0.623 55.882 56.400 0.174 0.000 1.620 69 E CB 1.738 31.494 29.700 0.093 0.000 1.928 69 E HN 0.352 nan 8.360 nan 0.000 0.410 70 V N 1.052 121.050 119.914 0.141 0.000 3.069 70 V HA 0.159 4.279 4.120 0.000 0.000 0.242 70 V C -1.771 174.349 176.094 0.044 0.000 1.740 70 V CA -0.251 62.137 62.300 0.148 0.000 0.854 70 V CB 0.934 32.823 31.823 0.111 0.000 1.173 70 V HN 0.494 nan 8.190 nan 0.000 0.504 71 K N 3.580 123.978 120.400 -0.003 0.000 2.041 71 K HA 0.904 5.224 4.320 0.000 0.000 0.277 71 K C 1.316 177.864 176.600 -0.087 0.000 0.965 71 K CA 0.395 56.598 56.287 -0.141 0.000 1.138 71 K CB -0.271 31.991 32.500 -0.397 0.000 3.194 71 K HN 0.786 nan 8.250 nan 0.000 1.085 72 G N 1.708 110.414 108.800 -0.158 0.000 2.203 72 G HA2 -0.162 3.798 3.960 0.000 0.000 0.178 72 G HA3 -0.162 3.798 3.960 0.000 0.000 0.178 72 G C -1.624 173.261 174.900 -0.025 0.000 1.480 72 G CA 0.478 45.525 45.100 -0.090 0.000 0.966 72 G HN 0.432 nan 8.290 nan 0.000 0.424 73 P HA -0.129 nan 4.420 nan 0.000 0.038 73 P C -0.068 177.230 177.300 -0.002 0.000 0.614 73 P CA 1.176 64.265 63.100 -0.018 0.000 1.005 73 P CB -0.820 30.853 31.700 -0.045 0.000 1.791 74 K N 1.545 121.946 120.400 0.002 0.000 4.868 74 K HA -0.340 3.980 4.320 0.000 0.000 0.324 74 K C 0.775 177.393 176.600 0.030 0.000 0.971 74 K CA 0.621 56.915 56.287 0.011 0.000 1.034 74 K CB -1.194 31.311 32.500 0.008 0.000 1.672 74 K HN 0.386 nan 8.250 nan 0.000 0.426 75 N N 0.842 119.565 118.700 0.037 0.000 3.084 75 N HA -0.293 4.447 4.740 0.000 0.000 0.197 75 N C -1.312 174.270 175.510 0.120 0.000 0.452 75 N CA 2.444 55.531 53.050 0.062 0.000 1.891 75 N CB -0.522 37.997 38.487 0.054 0.000 1.456 75 N HN 0.797 nan 8.380 nan 0.000 0.380 76 R N 0.728 121.298 120.500 0.116 0.000 1.238 76 R HA -0.137 4.203 4.340 0.000 0.000 0.414 76 R C 0.799 177.252 176.300 0.254 0.000 1.344 76 R CA 1.160 57.344 56.100 0.140 0.000 1.242 76 R CB -0.604 29.787 30.300 0.151 0.000 3.546 76 R HN 0.671 nan 8.270 nan 0.000 0.491 77 K N 2.085 122.594 120.400 0.182 0.000 1.968 77 K HA 0.124 4.444 4.320 0.000 0.000 0.222 77 K C 0.113 176.935 176.600 0.370 0.000 1.043 77 K CA 1.728 58.156 56.287 0.235 0.000 0.991 77 K CB -0.215 32.404 32.500 0.198 0.000 0.744 77 K HN 0.503 nan 8.250 nan 0.000 0.445 78 F N -1.391 118.667 119.950 0.180 0.000 2.145 78 F HA -0.149 4.378 4.527 0.000 0.000 0.508 78 F C -0.596 175.218 175.800 0.023 0.000 1.275 78 F CA -0.128 57.939 58.000 0.111 0.000 1.633 78 F CB -0.856 38.165 39.000 0.035 0.000 2.610 78 F HN 0.011 nan 8.300 nan 0.000 0.724 79 I N 3.923 124.556 120.570 0.105 0.000 2.406 79 I HA 0.630 4.800 4.170 0.000 0.000 0.290 79 I C -0.215 175.881 176.117 -0.036 0.000 0.999 79 I CA -0.401 60.803 61.300 -0.160 0.000 1.124 79 I CB 1.933 39.688 38.000 -0.408 0.000 1.289 79 I HN 0.519 nan 8.210 nan 0.000 0.441 80 S N 6.697 122.365 115.700 -0.053 0.000 2.627 80 S HA 0.809 5.279 4.470 0.000 0.000 0.283 80 S C -0.623 173.967 174.600 -0.018 0.000 1.127 80 S CA -0.868 57.331 58.200 -0.000 0.000 0.863 80 S CB 2.419 65.632 63.200 0.022 0.000 1.121 80 S HN 0.569 nan 8.310 nan 0.000 0.479 81 I N -1.460 119.117 120.570 0.012 0.000 2.439 81 I HA 0.613 4.783 4.170 0.000 0.000 0.285 81 I C -0.771 175.365 176.117 0.032 0.000 1.021 81 I CA -0.788 60.526 61.300 0.023 0.000 1.091 81 I CB 1.581 39.602 38.000 0.035 0.000 1.242 81 I HN 0.574 nan 8.210 nan 0.000 0.439 82 E N 4.306 124.527 120.200 0.035 0.000 2.313 82 E HA 0.622 4.972 4.350 0.000 0.000 0.272 82 E C -0.043 176.580 176.600 0.039 0.000 1.038 82 E CA -0.837 55.583 56.400 0.033 0.000 0.863 82 E CB 1.677 31.397 29.700 0.033 0.000 1.060 82 E HN 0.806 nan 8.360 nan 0.000 0.402 83 A N 2.612 125.452 122.820 0.034 0.000 2.371 83 A HA 0.120 4.440 4.320 0.000 0.000 0.257 83 A C 0.402 178.007 177.584 0.035 0.000 1.089 83 A CA -0.567 51.490 52.037 0.035 0.000 0.794 83 A CB 0.213 19.230 19.000 0.028 0.000 1.029 83 A HN 0.691 nan 8.150 nan 0.000 0.488 84 E N 0.000 120.222 120.200 0.036 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.421 56.400 0.034 0.000 0.976 84 E CB 0.000 29.721 29.700 0.035 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440