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 3tec_1_I DATA FIRST_RESID 8 DATA SEQUENCE KSFPEVVGKT VDQAREYFTL HYPQYDVYFL PEGSPVTLDL RYNRVRVFYN DATA SEQUENCE PGTNVVNHVP HVG 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.422 176.600 -0.296 0.000 0.988 8 K CA 0.000 56.177 56.287 -0.183 0.000 0.838 8 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 9 S N 2.450 117.895 115.700 -0.425 0.000 2.566 9 S HA 0.692 5.150 4.470 -0.021 0.000 0.298 9 S C -1.243 173.007 174.600 -0.583 0.000 1.083 9 S CA -0.524 57.502 58.200 -0.289 0.000 0.978 9 S CB 0.614 63.782 63.200 -0.053 0.000 1.073 9 S HN 0.413 nan 8.310 nan 0.000 0.491 10 F N 1.667 121.651 119.950 0.057 0.000 2.584 10 F HA 0.352 4.866 4.527 -0.023 0.000 0.328 10 F C -2.124 173.683 175.800 0.012 0.000 1.407 10 F CA -1.643 56.385 58.000 0.048 0.000 1.145 10 F CB 0.928 39.997 39.000 0.115 0.000 1.440 10 F HN 0.353 nan 8.300 nan 0.000 0.580 11 P HA -0.210 nan 4.420 nan 0.000 0.219 11 P C 1.636 178.948 177.300 0.020 0.000 1.146 11 P CA 1.324 64.468 63.100 0.074 0.000 0.808 11 P CB 0.194 31.922 31.700 0.046 0.000 0.779 12 E N 0.531 120.719 120.200 -0.021 0.000 2.333 12 E HA -0.113 4.225 4.350 -0.021 0.000 0.198 12 E C 1.572 178.018 176.600 -0.257 0.000 1.007 12 E CA 1.532 57.852 56.400 -0.135 0.000 0.845 12 E CB -1.161 28.442 29.700 -0.161 0.000 0.766 12 E HN 0.300 nan 8.360 nan 0.000 0.507 13 V N -1.052 118.708 119.914 -0.256 0.000 3.608 13 V HA 0.158 4.265 4.120 -0.021 0.000 0.269 13 V C 1.184 177.247 176.094 -0.051 0.000 1.245 13 V CA -0.360 61.799 62.300 -0.235 0.000 1.138 13 V CB -0.145 31.528 31.823 -0.250 0.000 0.841 13 V HN -0.061 nan 8.190 nan 0.000 0.451 14 V N 2.904 122.811 119.914 -0.012 0.000 2.617 14 V HA 0.463 4.570 4.120 -0.021 0.000 0.304 14 V C 1.758 177.851 176.094 -0.001 0.000 1.040 14 V CA 1.541 63.852 62.300 0.019 0.000 1.149 14 V CB -0.289 31.553 31.823 0.031 0.000 0.914 14 V HN 0.942 nan 8.190 nan 0.000 0.487 15 G N 3.965 112.770 108.800 0.008 0.000 2.199 15 G HA2 -0.238 3.709 3.960 -0.021 0.000 0.254 15 G HA3 -0.238 3.709 3.960 -0.021 0.000 0.254 15 G C 0.269 175.168 174.900 -0.002 0.000 0.982 15 G CA 0.190 45.290 45.100 0.001 0.000 0.632 15 G HN 0.615 nan 8.290 nan 0.000 0.529 16 K N 1.153 121.550 120.400 -0.004 0.000 2.218 16 K HA 0.450 4.757 4.320 -0.021 0.000 0.276 16 K C 0.719 177.319 176.600 -0.000 0.000 1.022 16 K CA -0.139 56.142 56.287 -0.009 0.000 0.946 16 K CB 0.866 33.352 32.500 -0.023 0.000 1.000 16 K HN 0.085 nan 8.250 nan 0.000 0.468 17 T N 1.179 115.719 114.554 -0.024 0.000 2.855 17 T HA -0.053 4.284 4.350 -0.021 0.000 0.322 17 T C 1.821 176.459 174.700 -0.103 0.000 1.088 17 T CA -0.355 61.709 62.100 -0.060 0.000 1.104 17 T CB 0.667 69.497 68.868 -0.063 0.000 0.996 17 T HN 0.323 nan 8.240 nan 0.000 0.549 18 V N 2.942 122.724 119.914 -0.221 0.000 2.282 18 V HA -0.224 3.883 4.120 -0.021 0.000 0.249 18 V C 2.094 177.900 176.094 -0.480 0.000 1.057 18 V CA 2.450 64.484 62.300 -0.444 0.000 1.032 18 V CB -0.752 30.651 31.823 -0.701 0.000 0.645 18 V HN 0.869 nan 8.190 nan 0.000 0.447 19 D N -0.725 119.487 120.400 -0.313 0.000 2.144 19 D HA -0.199 4.428 4.640 -0.021 0.000 0.199 19 D C 2.231 178.460 176.300 -0.118 0.000 0.984 19 D CA 1.110 54.979 54.000 -0.219 0.000 0.834 19 D CB -0.213 40.497 40.800 -0.149 0.000 0.955 19 D HN 0.512 nan 8.370 nan 0.000 0.465 20 Q N 0.034 119.789 119.800 -0.074 0.000 2.123 20 Q HA 0.048 4.376 4.340 -0.021 0.000 0.199 20 Q C 2.269 178.305 176.000 0.060 0.000 0.966 20 Q CA 1.126 56.927 55.803 -0.003 0.000 0.845 20 Q CB -0.082 28.652 28.738 -0.007 0.000 0.907 20 Q HN 0.312 nan 8.270 nan 0.000 0.439 21 A N 1.075 123.932 122.820 0.063 0.000 1.902 21 A HA -0.210 4.098 4.320 -0.021 0.000 0.217 21 A C 1.987 179.839 177.584 0.446 0.000 1.181 21 A CA 1.381 53.561 52.037 0.239 0.000 0.623 21 A CB -0.438 18.804 19.000 0.404 0.000 0.818 21 A HN 0.182 nan 8.150 nan 0.000 0.443 22 R N -0.332 120.282 120.500 0.190 0.000 2.096 22 R HA -0.172 4.155 4.340 -0.021 0.000 0.240 22 R C 2.225 178.676 176.300 0.251 0.000 1.139 22 R CA 1.870 58.101 56.100 0.218 0.000 0.952 22 R CB -0.268 29.947 30.300 -0.142 0.000 0.854 22 R HN 0.692 nan 8.270 nan 0.000 0.436 23 E N -0.817 119.468 120.200 0.142 0.000 2.058 23 E HA -0.270 4.067 4.350 -0.021 0.000 0.194 23 E C 1.810 178.510 176.600 0.167 0.000 0.997 23 E CA 1.547 58.018 56.400 0.118 0.000 0.801 23 E CB -0.301 29.445 29.700 0.076 0.000 0.746 23 E HN 0.407 nan 8.360 nan 0.000 0.450 24 Y N 0.476 120.816 120.300 0.066 0.000 2.114 24 Y HA -0.288 4.249 4.550 -0.021 0.000 0.282 24 Y C 1.984 177.920 175.900 0.059 0.000 1.165 24 Y CA 1.769 59.904 58.100 0.058 0.000 1.148 24 Y CB -0.397 37.999 38.460 -0.107 0.000 0.972 24 Y HN -0.045 nan 8.280 nan 0.000 0.504 25 F N 0.000 120.176 119.950 0.376 0.000 2.084 25 F HA -0.224 4.291 4.527 -0.020 0.000 0.296 25 F C 2.728 178.605 175.800 0.128 0.000 1.111 25 F CA 2.007 60.168 58.000 0.269 0.000 1.224 25 F CB -1.060 38.060 39.000 0.200 0.000 0.991 25 F HN 0.102 nan 8.300 nan 0.000 0.471 26 T N -0.485 114.231 114.554 0.271 0.000 2.699 26 T HA -0.288 4.049 4.350 -0.021 0.000 0.268 26 T C 1.832 176.530 174.700 -0.004 0.000 1.036 26 T CA 1.625 63.794 62.100 0.115 0.000 1.147 26 T CB -0.923 67.990 68.868 0.077 0.000 0.862 26 T HN 0.241 nan 8.240 nan 0.000 0.446 27 L N 0.414 121.584 121.223 -0.087 0.000 2.049 27 L HA 0.068 4.396 4.340 -0.021 0.000 0.203 27 L C 2.599 179.165 176.870 -0.506 0.000 1.074 27 L CA 1.705 56.366 54.840 -0.298 0.000 0.749 27 L CB -0.574 41.278 42.059 -0.346 0.000 0.907 27 L HN 0.282 nan 8.230 nan 0.000 0.439 28 H N -2.236 116.594 119.070 -0.400 0.000 2.486 28 H HA 0.143 4.687 4.556 -0.021 0.000 0.287 28 H C 0.014 174.995 175.328 -0.577 0.000 1.010 28 H CA 0.742 56.408 56.048 -0.638 0.000 1.324 28 H CB 0.268 29.341 29.762 -1.148 0.000 1.446 28 H HN 0.346 nan 8.280 nan 0.000 0.537 29 Y N 1.116 121.465 120.300 0.082 0.000 2.470 29 Y HA 0.220 4.758 4.550 -0.019 0.000 0.352 29 Y C -1.829 174.171 175.900 0.167 0.000 0.967 29 Y CA -1.725 56.510 58.100 0.225 0.000 1.121 29 Y CB 1.276 40.095 38.460 0.598 0.000 1.149 29 Y HN 0.083 nan 8.280 nan 0.000 0.641 30 P HA -0.093 nan 4.420 nan 0.000 0.241 30 P C 0.430 177.738 177.300 0.013 0.000 1.191 30 P CA 0.867 64.014 63.100 0.079 0.000 0.771 30 P CB 0.514 32.222 31.700 0.013 0.000 0.929 31 Q N -0.675 119.072 119.800 -0.087 0.000 2.234 31 Q HA -0.112 4.215 4.340 -0.021 0.000 0.206 31 Q C 0.514 176.408 176.000 -0.178 0.000 0.980 31 Q CA 1.143 56.812 55.803 -0.223 0.000 0.869 31 Q CB -0.919 27.525 28.738 -0.490 0.000 0.912 31 Q HN 0.448 nan 8.270 nan 0.000 0.436 32 Y N 0.740 121.082 120.300 0.070 0.000 2.320 32 Y HA 0.188 4.727 4.550 -0.020 0.000 0.324 32 Y C 0.196 176.022 175.900 -0.123 0.000 1.190 32 Y CA -1.268 56.823 58.100 -0.016 0.000 1.215 32 Y CB 1.000 39.435 38.460 -0.042 0.000 1.221 32 Y HN -0.085 nan 8.280 nan 0.000 0.486 33 D N 2.352 122.759 120.400 0.013 0.000 2.316 33 D HA 0.177 4.805 4.640 -0.021 0.000 0.245 33 D C -1.077 174.924 176.300 -0.497 0.000 1.171 33 D CA 0.115 53.951 54.000 -0.274 0.000 0.856 33 D CB 2.045 42.684 40.800 -0.267 0.000 1.090 33 D HN 0.192 nan 8.370 nan 0.000 0.476 34 V N 4.948 124.463 119.914 -0.664 0.000 2.448 34 V HA 0.406 4.513 4.120 -0.021 0.000 0.295 34 V C -1.568 174.021 176.094 -0.842 0.000 1.025 34 V CA -0.409 61.420 62.300 -0.785 0.000 0.859 34 V CB 0.770 32.072 31.823 -0.868 0.000 0.988 34 V HN 0.342 nan 8.190 nan 0.000 0.431 35 Y N 5.501 125.493 120.300 -0.514 0.000 2.485 35 Y HA 0.666 5.205 4.550 -0.018 0.000 0.345 35 Y C -0.576 174.984 175.900 -0.566 0.000 0.998 35 Y CA -0.902 56.993 58.100 -0.342 0.000 1.059 35 Y CB 2.104 40.413 38.460 -0.251 0.000 1.234 35 Y HN 0.570 nan 8.280 nan 0.000 0.461 36 F N 3.221 123.196 119.950 0.043 0.000 2.427 36 F HA 0.625 5.139 4.527 -0.020 0.000 0.348 36 F C -0.697 175.210 175.800 0.178 0.000 1.125 36 F CA -0.590 57.450 58.000 0.067 0.000 0.989 36 F CB 1.021 40.056 39.000 0.058 0.000 1.165 36 F HN 0.145 nan 8.300 nan 0.000 0.442 37 L N 4.560 125.880 121.223 0.161 0.000 2.370 37 L HA 0.573 4.901 4.340 -0.021 0.000 0.266 37 L C -2.604 174.140 176.870 -0.210 0.000 1.002 37 L CA -2.472 52.379 54.840 0.018 0.000 0.818 37 L CB 2.562 44.516 42.059 -0.175 0.000 1.325 37 L HN 0.275 nan 8.230 nan 0.000 0.418 38 P HA -0.004 nan 4.420 nan 0.000 0.267 38 P C -0.766 176.483 177.300 -0.084 0.000 1.205 38 P CA -0.258 62.525 63.100 -0.529 0.000 0.765 38 P CB 0.324 31.872 31.700 -0.253 0.000 0.828 39 E N 2.998 123.185 120.200 -0.021 0.000 2.481 39 E HA 0.025 4.362 4.350 -0.021 0.000 0.263 39 E C 0.876 177.450 176.600 -0.043 0.000 0.992 39 E CA 0.310 56.767 56.400 0.095 0.000 0.938 39 E CB -0.534 29.289 29.700 0.205 0.000 0.933 39 E HN 0.746 nan 8.360 nan 0.000 0.453 40 G N 2.735 111.420 108.800 -0.192 0.000 2.184 40 G HA2 -0.315 3.632 3.960 -0.021 0.000 0.264 40 G HA3 -0.315 3.632 3.960 -0.021 0.000 0.264 40 G C 0.204 175.049 174.900 -0.091 0.000 0.975 40 G CA 0.288 45.290 45.100 -0.164 0.000 0.642 40 G HN 0.618 nan 8.290 nan 0.000 0.536 41 S N 2.367 118.060 115.700 -0.012 0.000 2.568 41 S HA 0.447 4.905 4.470 -0.021 0.000 0.282 41 S C -1.306 173.306 174.600 0.020 0.000 1.338 41 S CA -0.113 58.108 58.200 0.034 0.000 1.045 41 S CB 1.079 64.348 63.200 0.114 0.000 0.873 41 S HN 0.480 nan 8.310 nan 0.000 0.516 42 P HA 0.319 nan 4.420 nan 0.000 0.276 42 P C -0.774 176.532 177.300 0.010 0.000 1.230 42 P CA -0.377 62.718 63.100 -0.007 0.000 0.776 42 P CB 0.604 32.294 31.700 -0.017 0.000 0.888 43 V N -0.526 119.392 119.914 0.007 0.000 3.102 43 V HA 0.677 4.785 4.120 -0.021 0.000 0.312 43 V C 0.183 176.265 176.094 -0.020 0.000 1.135 43 V CA -1.007 61.294 62.300 0.002 0.000 1.022 43 V CB 1.202 33.064 31.823 0.065 0.000 1.056 43 V HN 0.668 nan 8.190 nan 0.000 0.436 44 T N 0.278 114.809 114.554 -0.039 0.000 2.930 44 T HA 0.433 4.770 4.350 -0.021 0.000 0.306 44 T C 0.247 174.931 174.700 -0.026 0.000 1.045 44 T CA -0.204 61.875 62.100 -0.036 0.000 1.134 44 T CB 0.419 69.259 68.868 -0.047 0.000 0.961 44 T HN 0.713 nan 8.240 nan 0.000 0.545 45 L N 2.744 123.954 121.223 -0.022 0.000 3.073 45 L HA 0.270 4.597 4.340 -0.021 0.000 0.242 45 L C 0.341 177.200 176.870 -0.019 0.000 1.317 45 L CA -0.755 54.074 54.840 -0.019 0.000 1.081 45 L CB -0.503 41.545 42.059 -0.019 0.000 1.456 45 L HN 0.796 nan 8.230 nan 0.000 0.525 46 D N 0.093 120.479 120.400 -0.023 0.000 2.423 46 D HA 0.357 4.984 4.640 -0.021 0.000 0.255 46 D C -0.307 175.966 176.300 -0.046 0.000 1.174 46 D CA -0.488 53.498 54.000 -0.023 0.000 1.008 46 D CB 1.798 42.588 40.800 -0.016 0.000 1.101 46 D HN -0.087 nan 8.370 nan 0.000 0.516 47 L N -0.180 121.004 121.223 -0.065 0.000 2.343 47 L HA 0.401 4.728 4.340 -0.021 0.000 0.278 47 L C -0.199 176.528 176.870 -0.239 0.000 0.996 47 L CA -0.502 54.237 54.840 -0.169 0.000 0.831 47 L CB 1.015 42.967 42.059 -0.177 0.000 1.232 47 L HN 0.188 nan 8.230 nan 0.000 0.413 48 R N 3.751 124.093 120.500 -0.263 0.000 2.371 48 R HA 0.209 4.536 4.340 -0.021 0.000 0.312 48 R C -0.212 175.939 176.300 -0.249 0.000 0.980 48 R CA -0.598 55.398 56.100 -0.173 0.000 0.867 48 R CB 1.098 31.378 30.300 -0.033 0.000 1.163 48 R HN 0.560 nan 8.270 nan 0.000 0.492 49 Y N 1.191 121.539 120.300 0.080 0.000 2.569 49 Y HA -0.193 4.346 4.550 -0.019 0.000 0.293 49 Y C 1.922 177.926 175.900 0.173 0.000 1.144 49 Y CA 1.035 59.197 58.100 0.105 0.000 1.321 49 Y CB -0.011 38.507 38.460 0.097 0.000 0.982 49 Y HN 0.526 nan 8.280 nan 0.000 0.558 50 N N 0.277 119.117 118.700 0.233 0.000 2.268 50 N HA 0.030 4.757 4.740 -0.021 0.000 0.204 50 N C 0.011 175.665 175.510 0.239 0.000 1.124 50 N CA -0.017 53.219 53.050 0.311 0.000 0.838 50 N CB 0.137 38.752 38.487 0.213 0.000 0.994 50 N HN 0.259 nan 8.380 nan 0.000 0.489 51 R N 0.045 120.584 120.500 0.066 0.000 2.670 51 R HA 0.588 4.915 4.340 -0.021 0.000 0.289 51 R C -1.745 174.455 176.300 -0.167 0.000 0.965 51 R CA -0.610 55.480 56.100 -0.017 0.000 0.899 51 R CB 1.812 32.136 30.300 0.041 0.000 1.173 51 R HN -0.110 nan 8.270 nan 0.000 0.456 52 V N 4.654 124.397 119.914 -0.285 0.000 2.447 52 V HA 0.431 4.538 4.120 -0.021 0.000 0.292 52 V C -0.480 175.342 176.094 -0.455 0.000 1.021 52 V CA -0.755 61.273 62.300 -0.452 0.000 0.850 52 V CB 1.560 32.885 31.823 -0.829 0.000 1.005 52 V HN 0.744 nan 8.190 nan 0.000 0.426 53 R N 3.106 123.378 120.500 -0.380 0.000 2.207 53 R HA 0.622 4.949 4.340 -0.021 0.000 0.334 53 R C -0.878 174.996 176.300 -0.710 0.000 1.013 53 R CA -0.426 55.362 56.100 -0.519 0.000 0.858 53 R CB 1.811 31.826 30.300 -0.475 0.000 1.094 53 R HN 0.538 nan 8.270 nan 0.000 0.457 54 V N 5.645 125.083 119.914 -0.793 0.000 2.364 54 V HA 0.294 4.401 4.120 -0.021 0.000 0.272 54 V C -0.447 175.410 176.094 -0.396 0.000 1.036 54 V CA -0.429 61.537 62.300 -0.556 0.000 0.880 54 V CB 0.516 31.890 31.823 -0.748 0.000 0.991 54 V HN 0.521 nan 8.190 nan 0.000 0.460 55 F N 5.822 125.819 119.950 0.079 0.000 2.420 55 F HA 0.662 5.180 4.527 -0.014 0.000 0.342 55 F C 0.049 176.012 175.800 0.272 0.000 1.113 55 F CA -0.594 57.487 58.000 0.134 0.000 1.059 55 F CB 1.189 40.241 39.000 0.087 0.000 1.128 55 F HN 0.590 nan 8.300 nan 0.000 0.475 56 Y N 0.421 120.915 120.300 0.323 0.000 2.576 56 Y HA 0.524 5.064 4.550 -0.017 0.000 0.346 56 Y C -0.754 175.238 175.900 0.154 0.000 1.018 56 Y CA -1.825 56.395 58.100 0.200 0.000 1.050 56 Y CB 0.837 39.403 38.460 0.177 0.000 1.280 56 Y HN 0.488 nan 8.280 nan 0.000 0.474 57 N N 3.060 121.903 118.700 0.237 0.000 2.420 57 N HA 0.242 4.969 4.740 -0.021 0.000 0.262 57 N C -2.063 173.578 175.510 0.217 0.000 1.144 57 N CA -2.477 50.644 53.050 0.119 0.000 0.952 57 N CB 1.181 39.718 38.487 0.085 0.000 1.081 57 N HN 0.486 nan 8.380 nan 0.000 0.480 58 P HA -0.014 nan 4.420 nan 0.000 0.220 58 P C 1.084 178.477 177.300 0.155 0.000 1.148 58 P CA 0.898 64.087 63.100 0.148 0.000 0.803 58 P CB 0.087 31.799 31.700 0.020 0.000 0.782 59 G N -0.820 108.039 108.800 0.098 0.000 2.534 59 G HA2 -0.144 3.803 3.960 -0.021 0.000 0.217 59 G HA3 -0.144 3.803 3.960 -0.021 0.000 0.217 59 G C 1.241 176.184 174.900 0.071 0.000 1.128 59 G CA 1.496 46.639 45.100 0.071 0.000 0.784 59 G HN 0.433 nan 8.290 nan 0.000 0.542 60 T N -3.954 110.658 114.554 0.095 0.000 2.975 60 T HA 0.108 4.445 4.350 -0.021 0.000 0.261 60 T C 1.081 175.821 174.700 0.067 0.000 0.984 60 T CA 0.431 62.572 62.100 0.068 0.000 0.911 60 T CB 0.092 68.993 68.868 0.056 0.000 1.127 60 T HN 0.103 nan 8.240 nan 0.000 0.514 61 N N 1.070 119.846 118.700 0.127 0.000 2.714 61 N HA -0.127 4.600 4.740 -0.021 0.000 0.250 61 N C -0.105 175.407 175.510 0.003 0.000 1.117 61 N CA 1.039 54.112 53.050 0.039 0.000 0.719 61 N CB -1.929 36.504 38.487 -0.089 0.000 1.081 61 N HN 0.790 nan 8.380 nan 0.000 0.557 62 V N -2.142 117.830 119.914 0.096 0.000 2.667 62 V HA 0.644 4.751 4.120 -0.021 0.000 0.308 62 V C 0.392 176.571 176.094 0.141 0.000 1.048 62 V CA -0.890 61.451 62.300 0.069 0.000 0.928 62 V CB 2.313 34.154 31.823 0.031 0.000 1.004 62 V HN -0.006 nan 8.190 nan 0.000 0.444 63 V N 7.256 127.248 119.914 0.131 0.000 2.397 63 V HA 0.333 4.441 4.120 -0.021 0.000 0.262 63 V C 0.946 177.076 176.094 0.060 0.000 1.047 63 V CA 0.560 62.957 62.300 0.162 0.000 1.003 63 V CB 0.121 32.078 31.823 0.223 0.000 1.037 63 V HN 1.116 nan 8.190 nan 0.000 0.480 64 N N 4.918 123.600 118.700 -0.031 0.000 2.205 64 N HA 0.087 4.814 4.740 -0.021 0.000 0.201 64 N C 0.084 175.403 175.510 -0.318 0.000 1.128 64 N CA -0.020 52.918 53.050 -0.187 0.000 0.867 64 N CB 0.158 38.481 38.487 -0.273 0.000 0.996 64 N HN 0.744 nan 8.380 nan 0.000 0.503 65 H N 0.384 119.525 119.070 0.119 0.000 2.529 65 H HA 0.330 4.876 4.556 -0.017 0.000 0.348 65 H C -0.398 174.999 175.328 0.114 0.000 1.079 65 H CA -0.862 55.251 56.048 0.108 0.000 1.198 65 H CB 2.521 32.363 29.762 0.133 0.000 1.521 65 H HN -0.225 nan 8.280 nan 0.000 0.514 66 V N 6.194 126.238 119.914 0.217 0.000 2.493 66 V HA 0.009 4.117 4.120 -0.021 0.000 0.292 66 V C -1.746 174.460 176.094 0.187 0.000 1.016 66 V CA -0.727 61.684 62.300 0.184 0.000 1.097 66 V CB -0.091 31.826 31.823 0.157 0.000 0.947 66 V HN 0.594 nan 8.190 nan 0.000 0.479 67 P HA 0.478 nan 4.420 nan 0.000 0.281 67 P C -1.095 176.302 177.300 0.162 0.000 1.249 67 P CA -0.191 62.951 63.100 0.071 0.000 0.810 67 P CB 0.936 32.653 31.700 0.029 0.000 1.008 68 H N -1.636 117.548 119.070 0.190 0.000 2.985 68 H HA 0.557 5.099 4.556 -0.024 0.000 0.360 68 H C -0.579 174.788 175.328 0.065 0.000 1.221 68 H CA -1.471 54.672 56.048 0.159 0.000 1.121 68 H CB 0.020 29.812 29.762 0.050 0.000 1.854 68 H HN 0.201 nan 8.280 nan 0.000 0.551 69 V N -0.173 119.887 119.914 0.244 0.000 2.763 69 V HA 0.697 4.804 4.120 -0.021 0.000 0.306 69 V C 0.679 176.841 176.094 0.112 0.000 1.059 69 V CA 0.822 63.154 62.300 0.054 0.000 1.138 69 V CB -0.012 31.800 31.823 -0.018 0.000 0.940 69 V HN 1.556 nan 8.190 nan 0.000 0.489 70 G N 0.000 108.779 108.800 -0.034 0.000 5.446 70 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 70 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 70 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 70 G HN 0.000 nan 8.290 nan 0.000 0.925