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 2x4k_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMMPIVNVKL LEGRSDEQLK NLVSEVTDAV EKTTGANRQA IHVVIEEMKP DATA SEQUENCE NHYGVAGVRK SD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.611 174.600 0.019 0.000 1.055 0 S CA 0.000 58.208 58.200 0.014 0.000 1.107 0 S CB 0.000 63.209 63.200 0.016 0.000 0.593 1 M N 2.983 122.595 119.600 0.021 0.000 2.296 1 M HA 0.096 4.577 4.480 0.001 0.000 0.265 1 M C 1.340 177.662 176.300 0.037 0.000 1.064 1 M CA 0.864 56.178 55.300 0.023 0.000 1.109 1 M CB -0.319 32.293 32.600 0.020 0.000 1.396 1 M HN 0.813 nan 8.290 nan 0.000 0.430 2 M N 1.725 121.360 119.600 0.057 0.000 2.299 2 M HA -0.139 4.342 4.480 0.001 0.000 0.180 2 M C -2.216 174.151 176.300 0.112 0.000 0.826 2 M CA -0.175 55.187 55.300 0.103 0.000 0.503 2 M CB -1.011 31.631 32.600 0.071 0.000 1.063 2 M HN -0.134 nan 8.290 nan 0.000 0.886 3 P HA 0.271 nan 4.420 nan 0.000 0.271 3 P C -0.735 176.658 177.300 0.155 0.000 1.216 3 P CA 0.358 63.515 63.100 0.094 0.000 0.771 3 P CB 0.518 32.252 31.700 0.058 0.000 0.864 4 I N 3.087 123.707 120.570 0.084 0.000 2.410 4 I HA 0.268 4.438 4.170 0.001 0.000 0.286 4 I C -0.539 175.604 176.117 0.044 0.000 1.009 4 I CA -0.946 60.396 61.300 0.070 0.000 1.111 4 I CB 1.852 39.850 38.000 -0.003 0.000 1.262 4 I HN -0.040 nan 8.210 nan 0.000 0.443 5 V N 6.138 126.083 119.914 0.051 0.000 2.435 5 V HA 0.384 4.505 4.120 0.001 0.000 0.290 5 V C -0.064 176.041 176.094 0.020 0.000 1.030 5 V CA -0.669 61.648 62.300 0.028 0.000 0.881 5 V CB 1.847 33.685 31.823 0.025 0.000 0.983 5 V HN 0.706 nan 8.190 nan 0.000 0.445 6 N N 3.194 121.898 118.700 0.007 0.000 2.372 6 N HA 0.524 5.264 4.740 0.001 0.000 0.285 6 N C -1.584 173.920 175.510 -0.010 0.000 1.008 6 N CA -0.245 52.805 53.050 -0.001 0.000 0.880 6 N CB 2.248 40.732 38.487 -0.005 0.000 1.239 6 N HN 0.422 nan 8.380 nan 0.000 0.484 7 V N 3.948 123.854 119.914 -0.013 0.000 2.350 7 V HA 0.339 4.459 4.120 0.001 0.000 0.285 7 V C -0.131 175.940 176.094 -0.037 0.000 1.014 7 V CA -0.739 61.546 62.300 -0.025 0.000 0.831 7 V CB 1.226 33.037 31.823 -0.020 0.000 1.000 7 V HN 0.505 nan 8.190 nan 0.000 0.433 8 K N 6.275 126.641 120.400 -0.058 0.000 2.211 8 K HA 0.832 5.152 4.320 0.001 0.000 0.275 8 K C -0.648 175.873 176.600 -0.132 0.000 1.024 8 K CA -0.360 55.874 56.287 -0.088 0.000 0.887 8 K CB 1.571 34.010 32.500 -0.101 0.000 1.084 8 K HN 0.718 nan 8.250 nan 0.000 0.463 9 L N -0.084 121.057 121.223 -0.137 0.000 2.720 9 L HA 0.510 4.850 4.340 0.001 0.000 0.261 9 L C -1.225 175.566 176.870 -0.131 0.000 1.046 9 L CA -1.486 53.259 54.840 -0.159 0.000 0.886 9 L CB 0.784 42.794 42.059 -0.083 0.000 1.493 9 L HN 0.358 nan 8.230 nan 0.000 0.407 10 L N 2.278 123.448 121.223 -0.088 0.000 2.525 10 L HA 0.156 4.497 4.340 0.001 0.000 0.278 10 L C 0.621 177.514 176.870 0.039 0.000 1.218 10 L CA 0.621 55.492 54.840 0.051 0.000 0.878 10 L CB 0.286 42.423 42.059 0.130 0.000 1.127 10 L HN 0.848 nan 8.230 nan 0.000 0.492 11 E N 3.613 123.848 120.200 0.058 0.000 2.425 11 E HA 0.389 4.739 4.350 0.001 0.000 0.258 11 E C 0.733 177.349 176.600 0.025 0.000 1.151 11 E CA -0.078 56.341 56.400 0.032 0.000 0.958 11 E CB 0.142 29.859 29.700 0.028 0.000 0.968 11 E HN 0.987 nan 8.360 nan 0.000 0.451 12 G N 0.828 109.637 108.800 0.015 0.000 2.144 12 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 12 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 12 G C -0.145 174.760 174.900 0.009 0.000 0.988 12 G CA -0.087 45.019 45.100 0.011 0.000 0.659 12 G HN 0.392 nan 8.290 nan 0.000 0.522 13 R N 1.416 121.921 120.500 0.008 0.000 2.643 13 R HA 0.538 4.878 4.340 0.001 0.000 0.270 13 R C 1.310 177.612 176.300 0.004 0.000 1.061 13 R CA 0.324 56.427 56.100 0.005 0.000 1.107 13 R CB 0.622 30.923 30.300 0.002 0.000 0.999 13 R HN 0.657 nan 8.270 nan 0.000 0.460 14 S N -0.167 115.535 115.700 0.003 0.000 2.593 14 S HA 0.002 4.472 4.470 0.001 0.000 0.269 14 S C 0.806 175.407 174.600 0.002 0.000 1.334 14 S CA -0.398 57.803 58.200 0.002 0.000 1.015 14 S CB 1.019 64.220 63.200 0.002 0.000 0.912 14 S HN 0.634 nan 8.310 nan 0.000 0.541 15 D N 0.478 120.879 120.400 0.002 0.000 2.144 15 D HA -0.138 4.502 4.640 0.001 0.000 0.199 15 D C 1.774 178.074 176.300 0.000 0.000 0.984 15 D CA 1.532 55.533 54.000 0.001 0.000 0.834 15 D CB -0.086 40.715 40.800 0.001 0.000 0.955 15 D HN 0.746 nan 8.370 nan 0.000 0.465 16 E N 0.003 120.203 120.200 0.000 0.000 2.072 16 E HA -0.140 4.211 4.350 0.001 0.000 0.191 16 E C 2.073 178.673 176.600 -0.001 0.000 0.985 16 E CA 1.045 57.445 56.400 -0.000 0.000 0.801 16 E CB -0.068 29.632 29.700 -0.000 0.000 0.750 16 E HN 0.380 nan 8.360 nan 0.000 0.452 17 Q N -0.313 119.487 119.800 -0.000 0.000 2.096 17 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 17 Q C 2.238 178.237 176.000 -0.002 0.000 0.982 17 Q CA 1.471 57.274 55.803 -0.001 0.000 0.850 17 Q CB -0.118 28.620 28.738 0.000 0.000 0.901 17 Q HN 0.354 nan 8.270 nan 0.000 0.422 18 L N 0.317 121.540 121.223 -0.001 0.000 2.156 18 L HA -0.130 4.210 4.340 0.001 0.000 0.208 18 L C 2.476 179.345 176.870 -0.002 0.000 1.095 18 L CA 0.869 55.708 54.840 -0.002 0.000 0.770 18 L CB -0.388 41.671 42.059 -0.001 0.000 0.914 18 L HN 0.175 nan 8.230 nan 0.000 0.439 19 K N 0.589 120.988 120.400 -0.002 0.000 2.026 19 K HA -0.187 4.133 4.320 0.001 0.000 0.208 19 K C 1.924 178.522 176.600 -0.004 0.000 1.048 19 K CA 1.669 57.954 56.287 -0.003 0.000 0.929 19 K CB 0.066 32.564 32.500 -0.002 0.000 0.713 19 K HN 0.251 nan 8.250 nan 0.000 0.439 20 N N 1.071 119.769 118.700 -0.004 0.000 2.188 20 N HA -0.159 4.581 4.740 0.001 0.000 0.184 20 N C 1.736 177.243 175.510 -0.005 0.000 1.018 20 N CA 0.849 53.897 53.050 -0.004 0.000 0.858 20 N CB -0.387 38.098 38.487 -0.003 0.000 0.989 20 N HN 0.151 nan 8.380 nan 0.000 0.426 21 L N 1.114 122.334 121.223 -0.005 0.000 2.012 21 L HA -0.106 4.234 4.340 0.001 0.000 0.210 21 L C 2.013 178.879 176.870 -0.006 0.000 1.073 21 L CA 1.380 56.217 54.840 -0.005 0.000 0.748 21 L CB -0.672 41.383 42.059 -0.006 0.000 0.891 21 L HN -0.098 nan 8.230 nan 0.000 0.431 22 V N -1.150 118.760 119.914 -0.005 0.000 2.343 22 V HA -0.282 3.839 4.120 0.001 0.000 0.247 22 V C 2.747 178.835 176.094 -0.010 0.000 1.051 22 V CA 1.905 64.202 62.300 -0.006 0.000 1.036 22 V CB -0.726 31.094 31.823 -0.004 0.000 0.654 22 V HN 0.633 nan 8.190 nan 0.000 0.451 23 S N -0.885 114.809 115.700 -0.010 0.000 2.355 23 S HA -0.180 4.291 4.470 0.001 0.000 0.222 23 S C 2.000 176.593 174.600 -0.011 0.000 1.031 23 S CA 1.441 59.634 58.200 -0.012 0.000 0.993 23 S CB -0.205 62.989 63.200 -0.010 0.000 0.859 23 S HN 0.652 nan 8.310 nan 0.000 0.453 24 E N 0.387 120.582 120.200 -0.009 0.000 2.107 24 E HA -0.058 4.292 4.350 0.001 0.000 0.191 24 E C 2.190 178.785 176.600 -0.008 0.000 0.982 24 E CA 0.889 57.284 56.400 -0.008 0.000 0.809 24 E CB -0.610 29.086 29.700 -0.006 0.000 0.756 24 E HN 0.435 nan 8.360 nan 0.000 0.459 25 V N 1.431 121.340 119.914 -0.007 0.000 2.427 25 V HA -0.216 3.904 4.120 0.001 0.000 0.248 25 V C 2.080 178.170 176.094 -0.008 0.000 1.051 25 V CA 2.222 64.518 62.300 -0.006 0.000 1.048 25 V CB -0.461 31.359 31.823 -0.005 0.000 0.666 25 V HN 0.257 nan 8.190 nan 0.000 0.456 26 T N -0.044 114.503 114.554 -0.012 0.000 2.708 26 T HA -0.171 4.179 4.350 0.001 0.000 0.266 26 T C 1.577 176.267 174.700 -0.017 0.000 1.037 26 T CA 1.724 63.812 62.100 -0.019 0.000 1.146 26 T CB -0.444 68.407 68.868 -0.029 0.000 0.865 26 T HN 0.556 nan 8.240 nan 0.000 0.435 27 D N 1.423 121.815 120.400 -0.014 0.000 2.104 27 D HA -0.070 4.571 4.640 0.001 0.000 0.194 27 D C 2.358 178.653 176.300 -0.009 0.000 0.994 27 D CA 1.384 55.377 54.000 -0.012 0.000 0.830 27 D CB -0.564 40.230 40.800 -0.010 0.000 0.959 27 D HN 0.412 nan 8.370 nan 0.000 0.452 28 A N 0.558 123.374 122.820 -0.007 0.000 1.877 28 A HA -0.148 4.173 4.320 0.001 0.000 0.216 28 A C 2.571 180.153 177.584 -0.004 0.000 1.186 28 A CA 1.450 53.484 52.037 -0.005 0.000 0.620 28 A CB -0.801 18.196 19.000 -0.004 0.000 0.822 28 A HN 0.155 nan 8.150 nan 0.000 0.443 29 V N 0.022 119.934 119.914 -0.004 0.000 2.295 29 V HA -0.272 3.848 4.120 0.001 0.000 0.246 29 V C 2.546 178.637 176.094 -0.004 0.000 1.049 29 V CA 2.327 64.626 62.300 -0.002 0.000 1.024 29 V CB -0.737 31.086 31.823 -0.000 0.000 0.648 29 V HN 0.776 nan 8.190 nan 0.000 0.447 30 E N 0.970 121.166 120.200 -0.008 0.000 2.058 30 E HA -0.296 4.054 4.350 0.001 0.000 0.194 30 E C 2.281 178.877 176.600 -0.006 0.000 0.997 30 E CA 1.886 58.281 56.400 -0.009 0.000 0.801 30 E CB -0.112 29.579 29.700 -0.014 0.000 0.746 30 E HN 0.766 nan 8.360 nan 0.000 0.450 31 K N -0.141 120.256 120.400 -0.006 0.000 2.217 31 K HA -0.055 4.265 4.320 0.001 0.000 0.202 31 K C 2.004 178.602 176.600 -0.003 0.000 1.051 31 K CA 1.671 57.955 56.287 -0.005 0.000 0.952 31 K CB -0.193 32.305 32.500 -0.005 0.000 0.736 31 K HN 0.128 nan 8.250 nan 0.000 0.453 32 T N -1.873 112.680 114.554 -0.002 0.000 3.054 32 T HA -0.025 4.325 4.350 0.001 0.000 0.259 32 T C 1.982 176.682 174.700 -0.000 0.000 1.092 32 T CA 0.961 63.060 62.100 -0.001 0.000 1.121 32 T CB 0.031 68.899 68.868 -0.001 0.000 0.912 32 T HN 0.415 nan 8.240 nan 0.000 0.489 33 T N -2.707 111.847 114.554 0.000 0.000 2.969 33 T HA 0.480 4.830 4.350 0.001 0.000 0.250 33 T C 1.942 176.643 174.700 0.001 0.000 1.021 33 T CA 0.733 62.834 62.100 0.001 0.000 1.003 33 T CB -0.216 68.654 68.868 0.004 0.000 1.040 33 T HN 0.893 nan 8.240 nan 0.000 0.492 34 G N 1.782 110.582 108.800 -0.001 0.000 2.148 34 G HA2 -0.051 3.909 3.960 0.001 0.000 0.254 34 G HA3 -0.051 3.909 3.960 0.001 0.000 0.254 34 G C 0.353 175.252 174.900 -0.001 0.000 0.981 34 G CA 0.036 45.135 45.100 -0.001 0.000 0.670 34 G HN 1.249 nan 8.290 nan 0.000 0.528 35 A N 0.022 122.842 122.820 -0.000 0.000 2.498 35 A HA 0.500 4.820 4.320 0.001 0.000 0.239 35 A C 0.708 178.288 177.584 -0.006 0.000 1.068 35 A CA 0.035 52.073 52.037 0.001 0.000 0.766 35 A CB 0.209 19.211 19.000 0.004 0.000 1.003 35 A HN 0.444 nan 8.150 nan 0.000 0.497 36 N N 1.081 119.777 118.700 -0.006 0.000 2.454 36 N HA -0.004 4.737 4.740 0.001 0.000 0.260 36 N C 1.258 176.751 175.510 -0.028 0.000 1.218 36 N CA 0.114 53.157 53.050 -0.013 0.000 0.904 36 N CB 0.554 39.036 38.487 -0.009 0.000 1.065 36 N HN 0.757 nan 8.380 nan 0.000 0.462 37 R N 1.862 122.342 120.500 -0.033 0.000 2.105 37 R HA -0.171 4.170 4.340 0.001 0.000 0.239 37 R C 1.719 177.969 176.300 -0.083 0.000 1.135 37 R CA 1.250 57.319 56.100 -0.050 0.000 0.967 37 R CB 0.112 30.388 30.300 -0.041 0.000 0.861 37 R HN 0.647 nan 8.270 nan 0.000 0.442 38 Q N -0.673 119.084 119.800 -0.071 0.000 2.437 38 Q HA -0.070 4.270 4.340 0.001 0.000 0.210 38 Q C 1.045 176.961 176.000 -0.140 0.000 0.972 38 Q CA 1.489 57.238 55.803 -0.091 0.000 0.903 38 Q CB 0.124 28.834 28.738 -0.046 0.000 0.967 38 Q HN 0.341 nan 8.270 nan 0.000 0.486 39 A N 0.661 123.415 122.820 -0.110 0.000 2.308 39 A HA 0.351 4.671 4.320 0.001 0.000 0.217 39 A C 0.685 178.176 177.584 -0.155 0.000 1.216 39 A CA -0.439 51.562 52.037 -0.060 0.000 0.864 39 A CB 0.186 19.208 19.000 0.037 0.000 0.902 39 A HN 0.271 nan 8.150 nan 0.000 0.499 40 I N 1.231 121.632 120.570 -0.282 0.000 2.321 40 I HA 0.327 4.497 4.170 0.001 0.000 0.291 40 I C -0.720 175.184 176.117 -0.356 0.000 0.998 40 I CA -0.610 60.584 61.300 -0.177 0.000 1.227 40 I CB 0.981 38.931 38.000 -0.085 0.000 1.368 40 I HN 0.244 nan 8.210 nan 0.000 0.466 41 H N 4.441 123.508 119.070 -0.004 0.000 2.495 41 H HA 0.665 5.221 4.556 0.000 0.000 0.348 41 H C -0.877 174.449 175.328 -0.005 0.000 1.113 41 H CA -0.763 55.282 56.048 -0.004 0.000 1.195 41 H CB 2.007 31.767 29.762 -0.004 0.000 1.521 41 H HN 0.195 nan 8.280 nan 0.000 0.509 42 V N 3.484 123.454 119.914 0.093 0.000 2.638 42 V HA 0.402 4.522 4.120 0.001 0.000 0.306 42 V C -0.661 175.460 176.094 0.044 0.000 1.052 42 V CA -0.777 61.554 62.300 0.051 0.000 0.885 42 V CB 2.058 33.894 31.823 0.020 0.000 0.999 42 V HN 0.523 nan 8.190 nan 0.000 0.424 43 V N 5.417 125.349 119.914 0.031 0.000 2.540 43 V HA 0.553 4.674 4.120 0.001 0.000 0.302 43 V C -0.629 175.469 176.094 0.008 0.000 1.035 43 V CA -0.583 61.729 62.300 0.019 0.000 0.873 43 V CB 2.075 33.908 31.823 0.016 0.000 0.992 43 V HN 0.605 nan 8.190 nan 0.000 0.428 44 I N 3.681 124.254 120.570 0.005 0.000 2.354 44 I HA 0.498 4.668 4.170 0.001 0.000 0.292 44 I C 0.152 176.268 176.117 -0.003 0.000 0.989 44 I CA -0.576 60.722 61.300 -0.003 0.000 1.188 44 I CB 1.531 39.529 38.000 -0.003 0.000 1.342 44 I HN 0.694 nan 8.210 nan 0.000 0.457 45 E N 5.496 125.690 120.200 -0.010 0.000 2.145 45 E HA 0.343 4.693 4.350 0.001 0.000 0.262 45 E C -0.740 175.853 176.600 -0.012 0.000 0.883 45 E CA -0.532 55.864 56.400 -0.006 0.000 0.748 45 E CB 1.879 31.575 29.700 -0.006 0.000 1.140 45 E HN 0.481 nan 8.360 nan 0.000 0.417 46 E N 3.104 123.304 120.200 0.001 0.000 2.301 46 E HA 0.322 4.672 4.350 0.001 0.000 0.275 46 E C -0.381 176.235 176.600 0.026 0.000 1.030 46 E CA -0.055 56.347 56.400 0.003 0.000 0.852 46 E CB 1.188 30.894 29.700 0.010 0.000 1.060 46 E HN 0.289 nan 8.360 nan 0.000 0.401 47 M N 2.215 121.835 119.600 0.034 0.000 2.393 47 M HA 0.345 4.825 4.480 0.001 0.000 0.316 47 M C -0.449 175.954 176.300 0.172 0.000 1.087 47 M CA -0.810 54.560 55.300 0.116 0.000 0.937 47 M CB 1.974 34.626 32.600 0.087 0.000 1.668 47 M HN 0.108 nan 8.290 nan 0.000 0.438 48 K N 2.816 123.274 120.400 0.095 0.000 2.295 48 K HA 0.184 4.504 4.320 0.001 0.000 0.270 48 K C -1.605 175.027 176.600 0.055 0.000 1.011 48 K CA -1.402 54.872 56.287 -0.021 0.000 0.953 48 K CB 0.591 32.904 32.500 -0.312 0.000 0.956 48 K HN 0.334 nan 8.250 nan 0.000 0.477 49 P HA -0.163 nan 4.420 nan 0.000 0.222 49 P C 0.242 177.353 177.300 -0.315 0.000 1.147 49 P CA 1.254 64.192 63.100 -0.269 0.000 0.790 49 P CB 0.071 31.672 31.700 -0.165 0.000 0.780 50 N N -0.825 117.773 118.700 -0.170 0.000 2.449 50 N HA -0.118 4.623 4.740 0.001 0.000 0.191 50 N C 0.873 176.451 175.510 0.113 0.000 1.161 50 N CA 0.345 53.348 53.050 -0.077 0.000 0.863 50 N CB -1.351 37.100 38.487 -0.059 0.000 0.980 50 N HN 0.358 nan 8.380 nan 0.000 0.458 51 H N -1.299 117.758 119.070 -0.020 0.000 2.784 51 H HA 0.142 4.699 4.556 0.002 0.000 0.273 51 H C -0.756 174.671 175.328 0.165 0.000 1.112 51 H CA -0.585 55.506 56.048 0.072 0.000 1.162 51 H CB 0.454 30.283 29.762 0.111 0.000 1.586 51 H HN 0.320 nan 8.280 nan 0.000 0.548 52 Y N -1.847 118.520 120.300 0.111 0.000 2.624 52 Y HA 0.677 5.226 4.550 -0.001 0.000 0.334 52 Y C -0.578 175.346 175.900 0.039 0.000 1.155 52 Y CA -1.102 57.034 58.100 0.060 0.000 1.046 52 Y CB 1.137 39.628 38.460 0.052 0.000 1.316 52 Y HN -0.031 nan 8.280 nan 0.000 0.457 53 G N 0.240 109.152 108.800 0.185 0.000 2.550 53 G HA2 0.551 4.511 3.960 0.001 0.000 0.293 53 G HA3 0.551 4.511 3.960 0.001 0.000 0.293 53 G C -2.474 172.498 174.900 0.119 0.000 1.402 53 G CA -0.484 44.664 45.100 0.081 0.000 0.784 53 G HN 1.257 nan 8.290 nan 0.000 0.482 54 V N -0.735 119.223 119.914 0.072 0.000 2.925 54 V HA 0.651 4.772 4.120 0.001 0.000 0.311 54 V C 0.871 176.985 176.094 0.033 0.000 1.104 54 V CA 0.869 63.204 62.300 0.059 0.000 0.954 54 V CB 1.415 33.276 31.823 0.065 0.000 1.022 54 V HN 2.926 nan 8.190 nan 0.000 0.427 55 A N 3.987 126.823 122.820 0.027 0.000 2.816 55 A HA 0.021 4.341 4.320 0.001 0.000 0.270 55 A C 1.966 179.558 177.584 0.013 0.000 1.413 55 A CA 1.955 54.002 52.037 0.017 0.000 0.866 55 A CB -1.929 17.079 19.000 0.014 0.000 1.032 55 A HN 3.018 nan 8.150 nan 0.000 0.642 56 G N -4.062 104.747 108.800 0.015 0.000 2.176 56 G HA2 0.037 3.997 3.960 0.001 0.000 0.253 56 G HA3 0.037 3.997 3.960 0.001 0.000 0.253 56 G C 0.261 175.163 174.900 0.003 0.000 0.979 56 G CA 0.530 45.636 45.100 0.010 0.000 0.641 56 G HN 1.854 nan 8.290 nan 0.000 0.530 57 V N 1.491 121.405 119.914 -0.000 0.000 2.448 57 V HA 0.544 4.664 4.120 0.001 0.000 0.295 57 V C 0.795 176.870 176.094 -0.033 0.000 1.025 57 V CA -1.066 61.225 62.300 -0.014 0.000 0.859 57 V CB 1.561 33.376 31.823 -0.013 0.000 0.988 57 V HN 0.386 nan 8.190 nan 0.000 0.431 58 R N 3.058 123.525 120.500 -0.055 0.000 2.582 58 R HA 0.307 4.648 4.340 0.001 0.000 0.271 58 R C 0.793 176.995 176.300 -0.164 0.000 1.078 58 R CA -0.750 55.279 56.100 -0.117 0.000 1.127 58 R CB 0.765 31.004 30.300 -0.103 0.000 1.038 58 R HN 0.475 nan 8.270 nan 0.000 0.500 59 K N 0.982 121.195 120.400 -0.312 0.000 2.147 59 K HA -0.128 4.192 4.320 0.001 0.000 0.205 59 K C 1.907 178.398 176.600 -0.183 0.000 1.049 59 K CA 1.904 58.029 56.287 -0.270 0.000 0.936 59 K CB -0.359 31.875 32.500 -0.444 0.000 0.722 59 K HN 0.671 nan 8.250 nan 0.000 0.446 60 S N 0.494 116.080 115.700 -0.189 0.000 2.447 60 S HA -0.070 4.401 4.470 0.001 0.000 0.233 60 S C 0.645 175.200 174.600 -0.076 0.000 1.006 60 S CA 0.455 58.586 58.200 -0.116 0.000 0.957 60 S CB -0.054 63.083 63.200 -0.106 0.000 0.773 60 S HN 0.115 nan 8.310 nan 0.000 0.507 61 D N 0.000 120.356 120.400 -0.073 0.000 0.000 61 D HA 0.000 4.640 4.640 0.001 0.000 0.000 61 D CA 0.000 53.972 54.000 -0.047 0.000 0.000 61 D CB 0.000 40.776 40.800 -0.040 0.000 0.000 61 D HN 0.000 nan 8.370 nan 0.000 0.000