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 3g6e_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 2 W N 3.412 124.711 121.300 -0.002 0.000 2.261 2 W HA 0.565 5.225 4.660 0.000 0.000 0.323 2 W C -0.740 175.777 176.519 -0.005 0.000 1.243 2 W CA -0.371 56.974 57.345 0.000 0.000 1.210 2 W CB 0.037 29.499 29.460 0.003 0.000 1.149 2 W HN 0.490 nan 8.180 nan 0.000 0.562 3 D N 1.672 122.241 120.400 0.282 0.000 2.253 3 D HA 0.157 4.797 4.640 0.000 0.000 0.249 3 D C 1.155 177.645 176.300 0.316 0.000 1.049 3 D CA -0.489 53.609 54.000 0.163 0.000 0.929 3 D CB 2.908 43.770 40.800 0.102 0.000 1.176 3 D HN 0.116 nan 8.370 nan 0.000 0.437 4 V N 1.409 121.438 119.914 0.193 0.000 2.273 4 V HA -0.077 4.043 4.120 0.000 0.000 0.242 4 V C 1.211 177.377 176.094 0.119 0.000 1.035 4 V CA 0.921 63.356 62.300 0.225 0.000 1.013 4 V CB -0.139 31.752 31.823 0.113 0.000 0.652 4 V HN 0.463 nan 8.190 nan 0.000 0.452 5 I N 0.592 121.184 120.570 0.036 0.000 2.352 5 I HA 0.146 4.316 4.170 0.000 0.000 0.290 5 I C 1.137 177.301 176.117 0.079 0.000 1.036 5 I CA 0.158 61.459 61.300 0.002 0.000 1.336 5 I CB 1.067 39.001 38.000 -0.110 0.000 1.407 5 I HN 0.117 nan 8.210 nan 0.000 0.497 6 K N 4.361 124.824 120.400 0.105 0.000 2.063 6 K HA 0.091 4.411 4.320 0.000 0.000 0.204 6 K C -0.183 176.580 176.600 0.272 0.000 1.039 6 K CA 0.788 57.179 56.287 0.173 0.000 0.957 6 K CB 0.202 32.817 32.500 0.193 0.000 0.764 6 K HN 0.818 nan 8.250 nan 0.000 0.447 7 H N -2.985 116.201 119.070 0.193 0.000 2.969 7 H HA 0.319 4.875 4.556 0.000 0.000 0.304 7 H C -3.242 172.269 175.328 0.305 0.000 1.400 7 H CA -1.978 54.200 56.048 0.217 0.000 1.182 7 H CB 0.998 30.841 29.762 0.136 0.000 1.865 7 H HN -0.242 nan 8.280 nan 0.000 0.512 8 P HA 0.108 nan 4.420 nan 0.000 0.279 8 P C -0.792 176.536 177.300 0.046 0.000 1.239 8 P CA -0.202 62.945 63.100 0.079 0.000 0.789 8 P CB 0.457 32.163 31.700 0.010 0.000 0.933 9 H N 3.002 121.973 119.070 -0.165 0.000 2.820 9 H HA 0.266 4.822 4.556 0.000 0.000 0.278 9 H C -0.903 174.369 175.328 -0.094 0.000 1.142 9 H CA -0.233 55.764 56.048 -0.085 0.000 1.346 9 H CB 0.437 30.136 29.762 -0.105 0.000 1.438 9 H HN 0.090 nan 8.280 nan 0.000 0.473 10 V N 6.949 126.745 119.914 -0.196 0.000 2.275 10 V HA 0.340 4.460 4.120 0.000 0.000 0.272 10 V C -0.363 175.622 176.094 -0.181 0.000 1.028 10 V CA -0.035 62.173 62.300 -0.152 0.000 0.810 10 V CB 0.903 32.668 31.823 -0.096 0.000 1.043 10 V HN 0.917 nan 8.190 nan 0.000 0.453 11 T N 1.264 115.734 114.554 -0.140 0.000 2.831 11 T HA 0.501 4.851 4.350 0.000 0.000 0.287 11 T C 0.714 175.384 174.700 -0.049 0.000 1.070 11 T CA -0.362 61.681 62.100 -0.096 0.000 1.010 11 T CB 1.772 70.599 68.868 -0.069 0.000 1.264 11 T HN 0.437 nan 8.240 nan 0.000 0.532 12 E N 0.052 120.235 120.200 -0.029 0.000 2.110 12 E HA -0.112 4.238 4.350 0.000 0.000 0.193 12 E C 1.916 178.510 176.600 -0.009 0.000 0.988 12 E CA 0.859 57.246 56.400 -0.021 0.000 0.804 12 E CB -0.030 29.666 29.700 -0.007 0.000 0.745 12 E HN 0.593 nan 8.360 nan 0.000 0.458 13 K N 0.507 120.914 120.400 0.012 0.000 2.217 13 K HA -0.043 4.277 4.320 0.000 0.000 0.202 13 K C 1.973 178.580 176.600 0.010 0.000 1.051 13 K CA 0.833 57.135 56.287 0.025 0.000 0.952 13 K CB 0.046 32.570 32.500 0.040 0.000 0.736 13 K HN 0.052 nan 8.250 nan 0.000 0.453 14 A N 0.594 123.416 122.820 0.005 0.000 2.014 14 A HA -0.075 4.245 4.320 0.000 0.000 0.218 14 A C 1.921 179.458 177.584 -0.078 0.000 1.163 14 A CA 0.879 52.902 52.037 -0.023 0.000 0.652 14 A CB -0.176 18.821 19.000 -0.005 0.000 0.808 14 A HN 0.214 nan 8.150 nan 0.000 0.449 15 M N 0.044 119.592 119.600 -0.087 0.000 2.288 15 M HA 0.010 4.490 4.480 0.000 0.000 0.266 15 M C 1.275 177.458 176.300 -0.196 0.000 1.072 15 M CA 0.873 56.092 55.300 -0.136 0.000 1.132 15 M CB -1.526 30.999 32.600 -0.124 0.000 1.386 15 M HN 0.318 nan 8.290 nan 0.000 0.432 16 N N 1.095 119.717 118.700 -0.130 0.000 2.309 16 N HA -0.117 4.623 4.740 0.000 0.000 0.182 16 N C 1.019 176.505 175.510 -0.040 0.000 1.018 16 N CA 1.072 54.057 53.050 -0.109 0.000 0.876 16 N CB -0.221 38.329 38.487 0.106 0.000 0.972 16 N HN 0.306 nan 8.380 nan 0.000 0.434 17 D N -0.282 120.097 120.400 -0.036 0.000 2.289 17 D HA 0.027 4.667 4.640 0.000 0.000 0.207 17 D C 1.820 178.086 176.300 -0.058 0.000 0.966 17 D CA 0.258 54.252 54.000 -0.011 0.000 0.868 17 D CB 0.111 40.901 40.800 -0.017 0.000 0.943 17 D HN 0.226 nan 8.370 nan 0.000 0.514 18 M N 0.064 119.590 119.600 -0.124 0.000 2.216 18 M HA -0.083 4.397 4.480 0.000 0.000 0.264 18 M C 0.717 176.914 176.300 -0.172 0.000 1.080 18 M CA 1.261 56.477 55.300 -0.140 0.000 1.153 18 M CB 0.354 32.859 32.600 -0.157 0.000 1.356 18 M HN -0.227 nan 8.290 nan 0.000 0.432 19 D N -0.093 120.118 120.400 -0.316 0.000 2.149 19 D HA -0.057 4.583 4.640 0.000 0.000 0.201 19 D C 1.660 177.768 176.300 -0.320 0.000 0.972 19 D CA 1.492 55.226 54.000 -0.443 0.000 0.835 19 D CB -0.138 40.164 40.800 -0.828 0.000 0.966 19 D HN 0.443 nan 8.370 nan 0.000 0.476 20 F N 0.076 120.016 119.950 -0.017 0.000 2.453 20 F HA 0.191 4.718 4.527 0.000 0.000 0.284 20 F C 2.148 177.940 175.800 -0.012 0.000 1.065 20 F CA 0.011 58.003 58.000 -0.013 0.000 1.411 20 F CB 0.254 39.247 39.000 -0.012 0.000 1.131 20 F HN -0.250 nan 8.300 nan 0.000 0.582 21 Q N 0.012 119.905 119.800 0.155 0.000 2.247 21 Q HA 0.080 4.420 4.340 0.000 0.000 0.211 21 Q C -0.203 175.821 176.000 0.039 0.000 0.861 21 Q CA -0.102 55.753 55.803 0.087 0.000 0.949 21 Q CB 0.347 29.131 28.738 0.076 0.000 1.115 21 Q HN 0.221 nan 8.270 nan 0.000 0.507 22 N N 1.566 120.275 118.700 0.016 0.000 2.754 22 N HA -0.164 4.576 4.740 0.000 0.000 0.248 22 N C -1.511 173.991 175.510 -0.014 0.000 1.093 22 N CA 0.854 53.900 53.050 -0.005 0.000 0.699 22 N CB -0.613 37.879 38.487 0.009 0.000 1.016 22 N HN 0.166 nan 8.380 nan 0.000 0.552 23 K N 0.335 120.719 120.400 -0.027 0.000 2.244 23 K HA 0.502 4.822 4.320 0.000 0.000 0.260 23 K C -0.242 176.305 176.600 -0.090 0.000 0.951 23 K CA -0.638 55.628 56.287 -0.035 0.000 0.826 23 K CB 1.528 34.016 32.500 -0.019 0.000 1.108 23 K HN 0.076 nan 8.250 nan 0.000 0.433 24 L N 2.946 124.102 121.223 -0.113 0.000 2.307 24 L HA 0.333 4.673 4.340 0.000 0.000 0.284 24 L C -0.210 176.446 176.870 -0.356 0.000 1.023 24 L CA -0.687 53.983 54.840 -0.283 0.000 0.810 24 L CB 1.615 43.478 42.059 -0.327 0.000 1.231 24 L HN 0.470 nan 8.230 nan 0.000 0.423 25 Q N 2.796 122.321 119.800 -0.458 0.000 2.271 25 Q HA 0.564 4.904 4.340 0.000 0.000 0.258 25 Q C -1.512 174.165 176.000 -0.538 0.000 0.936 25 Q CA -0.348 55.256 55.803 -0.332 0.000 0.909 25 Q CB 2.067 30.727 28.738 -0.129 0.000 1.253 25 Q HN 0.360 nan 8.270 nan 0.000 0.440 26 F N 0.325 120.256 119.950 -0.032 0.000 2.563 26 F HA 0.617 5.144 4.527 0.000 0.000 0.316 26 F C -0.135 175.599 175.800 -0.110 0.000 1.076 26 F CA -1.135 56.833 58.000 -0.053 0.000 0.921 26 F CB 1.652 40.635 39.000 -0.028 0.000 1.209 26 F HN 0.478 nan 8.300 nan 0.000 0.462 27 A N 2.623 125.442 122.820 -0.001 0.000 2.260 27 A HA 0.704 5.024 4.320 0.000 0.000 0.312 27 A C -0.505 177.056 177.584 -0.039 0.000 1.321 27 A CA -0.502 51.462 52.037 -0.121 0.000 0.928 27 A CB -0.002 18.758 19.000 -0.400 0.000 1.158 27 A HN 0.713 nan 8.150 nan 0.000 0.542 28 V N 0.076 119.995 119.914 0.008 0.000 3.234 28 V HA 0.545 4.665 4.120 0.000 0.000 0.317 28 V C 0.119 176.214 176.094 0.002 0.000 1.147 28 V CA -1.136 61.179 62.300 0.026 0.000 1.037 28 V CB 1.336 33.181 31.823 0.036 0.000 1.148 28 V HN 0.747 nan 8.190 nan 0.000 0.455 29 D N 1.430 121.832 120.400 0.002 0.000 2.350 29 D HA 0.030 4.670 4.640 0.000 0.000 0.249 29 D C 0.675 176.868 176.300 -0.179 0.000 1.119 29 D CA 0.266 54.200 54.000 -0.110 0.000 0.886 29 D CB 1.453 42.158 40.800 -0.159 0.000 1.195 29 D HN 0.864 nan 8.370 nan 0.000 0.437 30 D N 3.327 123.602 120.400 -0.208 0.000 2.378 30 D HA -0.162 4.478 4.640 0.000 0.000 0.222 30 D C 0.916 177.085 176.300 -0.218 0.000 0.980 30 D CA 0.457 54.352 54.000 -0.175 0.000 0.907 30 D CB 0.051 40.772 40.800 -0.131 0.000 0.899 30 D HN 0.410 nan 8.370 nan 0.000 0.527 31 R N 0.265 120.524 120.500 -0.401 0.000 2.334 31 R HA 0.320 4.660 4.340 0.000 0.000 0.216 31 R C 0.689 176.900 176.300 -0.148 0.000 0.905 31 R CA -0.042 55.835 56.100 -0.372 0.000 1.064 31 R CB 0.628 30.512 30.300 -0.694 0.000 1.046 31 R HN 0.050 nan 8.270 nan 0.000 0.508 32 A N 1.750 124.515 122.820 -0.091 0.000 2.328 32 A HA 0.361 4.681 4.320 0.000 0.000 0.284 32 A C 0.482 178.112 177.584 0.076 0.000 1.160 32 A CA -0.490 51.630 52.037 0.137 0.000 0.818 32 A CB 0.610 19.724 19.000 0.191 0.000 1.087 32 A HN 0.269 nan 8.150 nan 0.000 0.504 33 S N 2.358 118.114 115.700 0.095 0.000 2.655 33 S HA 0.287 4.757 4.470 0.000 0.000 0.265 33 S C 0.903 175.531 174.600 0.047 0.000 1.240 33 S CA -0.185 58.048 58.200 0.056 0.000 0.986 33 S CB 0.724 63.957 63.200 0.055 0.000 0.985 33 S HN 0.650 nan 8.310 nan 0.000 0.562 34 K N 0.428 120.848 120.400 0.033 0.000 2.057 34 K HA -0.030 4.290 4.320 0.000 0.000 0.207 34 K C 2.223 178.840 176.600 0.030 0.000 1.049 34 K CA 1.361 57.665 56.287 0.030 0.000 0.931 34 K CB -0.927 31.587 32.500 0.023 0.000 0.714 34 K HN 0.808 nan 8.250 nan 0.000 0.440 35 G N 1.100 109.917 108.800 0.029 0.000 2.422 35 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 35 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 35 G C 1.131 176.045 174.900 0.023 0.000 1.140 35 G CA 0.526 45.640 45.100 0.024 0.000 0.775 35 G HN 0.316 nan 8.290 nan 0.000 0.545 36 E N -0.130 120.091 120.200 0.035 0.000 2.158 36 E HA -0.007 4.343 4.350 0.000 0.000 0.191 36 E C 2.604 179.221 176.600 0.028 0.000 0.982 36 E CA 0.408 56.830 56.400 0.037 0.000 0.823 36 E CB 0.091 29.838 29.700 0.079 0.000 0.766 36 E HN 0.313 nan 8.360 nan 0.000 0.468 37 V N 1.248 121.180 119.914 0.031 0.000 2.548 37 V HA -0.176 3.944 4.120 0.000 0.000 0.249 37 V C 2.242 178.331 176.094 -0.008 0.000 1.055 37 V CA 1.584 63.889 62.300 0.008 0.000 1.065 37 V CB -0.439 31.399 31.823 0.025 0.000 0.681 37 V HN 0.275 nan 8.190 nan 0.000 0.462 38 A N 0.206 123.032 122.820 0.012 0.000 1.855 38 A HA -0.225 4.095 4.320 0.000 0.000 0.215 38 A C 2.009 179.598 177.584 0.007 0.000 1.191 38 A CA 1.988 54.035 52.037 0.016 0.000 0.613 38 A CB -0.635 18.378 19.000 0.022 0.000 0.829 38 A HN 0.500 nan 8.150 nan 0.000 0.442 39 D N 0.177 120.577 120.400 -0.000 0.000 2.104 39 D HA -0.079 4.561 4.640 0.000 0.000 0.194 39 D C 2.209 178.495 176.300 -0.022 0.000 0.994 39 D CA 1.697 55.692 54.000 -0.009 0.000 0.830 39 D CB -0.533 40.258 40.800 -0.014 0.000 0.959 39 D HN 0.413 nan 8.370 nan 0.000 0.452 40 A N 0.467 123.265 122.820 -0.036 0.000 1.972 40 A HA -0.116 4.204 4.320 0.000 0.000 0.219 40 A C 2.465 180.006 177.584 -0.070 0.000 1.169 40 A CA 1.072 53.070 52.037 -0.064 0.000 0.635 40 A CB -0.523 18.434 19.000 -0.071 0.000 0.810 40 A HN 0.165 nan 8.150 nan 0.000 0.446 41 V N -0.092 119.794 119.914 -0.046 0.000 2.488 41 V HA -0.192 3.928 4.120 0.000 0.000 0.246 41 V C 2.297 178.477 176.094 0.143 0.000 1.046 41 V CA 1.970 64.298 62.300 0.046 0.000 1.053 41 V CB -0.684 31.132 31.823 -0.012 0.000 0.679 41 V HN 0.624 nan 8.190 nan 0.000 0.458 42 E N 0.139 120.377 120.200 0.063 0.000 2.107 42 E HA -0.198 4.152 4.350 0.000 0.000 0.191 42 E C 2.069 178.685 176.600 0.026 0.000 0.982 42 E CA 1.170 57.605 56.400 0.058 0.000 0.809 42 E CB -0.075 29.645 29.700 0.032 0.000 0.756 42 E HN 0.665 nan 8.360 nan 0.000 0.459 43 E N 0.209 120.400 120.200 -0.014 0.000 2.427 43 E HA -0.084 4.266 4.350 0.000 0.000 0.196 43 E C 1.899 178.439 176.600 -0.100 0.000 1.028 43 E CA 0.378 56.749 56.400 -0.049 0.000 0.864 43 E CB 0.275 29.941 29.700 -0.056 0.000 0.813 43 E HN 0.106 nan 8.360 nan 0.000 0.514 44 Q N -1.246 118.459 119.800 -0.158 0.000 2.402 44 Q HA 0.056 4.396 4.340 0.000 0.000 0.231 44 Q C 0.663 176.352 176.000 -0.518 0.000 0.888 44 Q CA 0.718 56.290 55.803 -0.385 0.000 0.938 44 Q CB 0.638 29.020 28.738 -0.593 0.000 1.086 44 Q HN 0.418 nan 8.270 nan 0.000 0.543 45 Y N -0.400 119.899 120.300 -0.002 0.000 2.453 45 Y HA 0.149 4.699 4.550 0.000 0.000 0.247 45 Y C -0.202 175.711 175.900 0.021 0.000 1.124 45 Y CA -0.324 57.791 58.100 0.025 0.000 1.243 45 Y CB 0.882 39.377 38.460 0.058 0.000 1.213 45 Y HN 0.017 nan 8.280 nan 0.000 0.523 46 D N 1.158 121.628 120.400 0.117 0.000 2.828 46 D HA -0.126 4.514 4.640 0.000 0.000 0.241 46 D C -0.894 175.460 176.300 0.090 0.000 1.142 46 D CA 0.823 54.869 54.000 0.076 0.000 0.755 46 D CB -0.861 39.968 40.800 0.049 0.000 1.014 46 D HN 0.180 nan 8.370 nan 0.000 0.420 47 V N -2.306 117.668 119.914 0.100 0.000 3.158 47 V HA 0.885 5.005 4.120 0.000 0.000 0.311 47 V C 0.390 176.522 176.094 0.062 0.000 1.181 47 V CA -0.610 61.739 62.300 0.082 0.000 1.054 47 V CB 2.370 34.253 31.823 0.099 0.000 1.085 47 V HN 0.108 nan 8.190 nan 0.000 0.446 48 T N 1.345 115.928 114.554 0.049 0.000 2.791 48 T HA 0.603 4.953 4.350 0.000 0.000 0.288 48 T C -0.412 174.312 174.700 0.040 0.000 0.999 48 T CA -0.266 61.858 62.100 0.039 0.000 0.952 48 T CB 1.200 70.086 68.868 0.030 0.000 0.938 48 T HN 0.667 nan 8.240 nan 0.000 0.444 49 V N 4.110 124.049 119.914 0.042 0.000 2.498 49 V HA 0.239 4.359 4.120 0.000 0.000 0.279 49 V C 0.974 177.088 176.094 0.033 0.000 1.048 49 V CA -0.313 62.013 62.300 0.043 0.000 0.967 49 V CB 1.439 33.291 31.823 0.048 0.000 0.988 49 V HN 0.829 nan 8.190 nan 0.000 0.473 50 E N 2.416 122.635 120.200 0.031 0.000 2.132 50 E HA 0.121 4.471 4.350 0.000 0.000 0.193 50 E C 0.491 177.105 176.600 0.025 0.000 0.951 50 E CA 0.446 56.861 56.400 0.025 0.000 0.843 50 E CB 0.618 30.332 29.700 0.023 0.000 0.807 50 E HN 0.731 nan 8.360 nan 0.000 0.467 51 Q N 0.213 120.030 119.800 0.028 0.000 2.340 51 Q HA 0.432 4.772 4.340 0.000 0.000 0.276 51 Q C -1.817 174.203 176.000 0.033 0.000 1.048 51 Q CA -0.447 55.372 55.803 0.027 0.000 0.832 51 Q CB 2.643 31.394 28.738 0.022 0.000 1.373 51 Q HN -0.136 nan 8.270 nan 0.000 0.409 52 V N 3.421 123.355 119.914 0.032 0.000 2.487 52 V HA 0.497 4.617 4.120 0.000 0.000 0.298 52 V C -0.666 175.444 176.094 0.027 0.000 1.028 52 V CA -0.771 61.551 62.300 0.038 0.000 0.860 52 V CB 1.879 33.727 31.823 0.042 0.000 0.991 52 V HN 0.744 nan 8.190 nan 0.000 0.427 53 N N 2.634 121.348 118.700 0.024 0.000 2.407 53 N HA 0.565 5.305 4.740 0.000 0.000 0.277 53 N C -0.427 175.088 175.510 0.008 0.000 0.995 53 N CA -0.306 52.752 53.050 0.012 0.000 0.903 53 N CB 2.656 41.148 38.487 0.007 0.000 1.218 53 N HN 0.821 nan 8.380 nan 0.000 0.487 54 T N -0.702 113.854 114.554 0.003 0.000 2.950 54 T HA 0.477 4.827 4.350 0.000 0.000 0.288 54 T C -0.437 174.253 174.700 -0.017 0.000 1.035 54 T CA -0.755 61.342 62.100 -0.006 0.000 1.028 54 T CB 2.637 71.504 68.868 -0.001 0.000 1.109 54 T HN 0.467 nan 8.240 nan 0.000 0.514 55 Q N 0.826 120.609 119.800 -0.029 0.000 2.320 55 Q HA 0.253 4.593 4.340 0.000 0.000 0.272 55 Q C -1.709 174.267 176.000 -0.040 0.000 1.023 55 Q CA -0.716 55.066 55.803 -0.035 0.000 0.855 55 Q CB 1.738 30.449 28.738 -0.045 0.000 1.367 55 Q HN 0.711 nan 8.270 nan 0.000 0.406 56 N N 2.767 121.447 118.700 -0.033 0.000 2.521 56 N HA 0.180 4.920 4.740 0.000 0.000 0.236 56 N C -0.872 174.620 175.510 -0.030 0.000 1.067 56 N CA 0.170 53.200 53.050 -0.033 0.000 0.939 56 N CB 1.305 39.774 38.487 -0.030 0.000 1.201 56 N HN 0.541 nan 8.380 nan 0.000 0.511 57 T N 2.026 116.560 114.554 -0.034 0.000 2.856 57 T HA 0.057 4.407 4.350 0.000 0.000 0.306 57 T C 1.766 176.460 174.700 -0.010 0.000 1.062 57 T CA -0.135 61.950 62.100 -0.025 0.000 1.083 57 T CB 0.697 69.546 68.868 -0.032 0.000 0.984 57 T HN 0.231 nan 8.240 nan 0.000 0.542 58 M N 1.983 121.582 119.600 -0.002 0.000 2.704 58 M HA 0.064 4.544 4.480 0.000 0.000 0.215 58 M C 0.126 176.433 176.300 0.012 0.000 1.156 58 M CA 0.465 55.768 55.300 0.004 0.000 1.002 58 M CB -1.027 31.576 32.600 0.006 0.000 1.781 58 M HN 0.451 nan 8.290 nan 0.000 0.486 59 D N -0.952 119.458 120.400 0.016 0.000 2.469 59 D HA 0.309 4.949 4.640 0.000 0.000 0.213 59 D C 1.530 177.843 176.300 0.020 0.000 1.135 59 D CA 0.665 54.682 54.000 0.028 0.000 0.834 59 D CB 0.818 41.649 40.800 0.053 0.000 1.009 59 D HN 0.454 nan 8.370 nan 0.000 0.507 60 G N 1.035 109.838 108.800 0.006 0.000 2.225 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 60 G C 0.339 175.232 174.900 -0.012 0.000 0.988 60 G CA 0.138 45.235 45.100 -0.005 0.000 0.625 60 G HN 0.389 nan 8.290 nan 0.000 0.527 61 E N -0.046 120.155 120.200 0.001 0.000 2.254 61 E HA 0.598 4.948 4.350 0.000 0.000 0.261 61 E C -0.149 176.437 176.600 -0.024 0.000 1.051 61 E CA -0.814 55.584 56.400 -0.003 0.000 0.902 61 E CB 1.301 31.023 29.700 0.037 0.000 1.168 61 E HN 0.183 nan 8.360 nan 0.000 0.423 62 K N 1.539 121.919 120.400 -0.033 0.000 2.235 62 K HA 0.211 4.531 4.320 0.000 0.000 0.266 62 K C -0.996 175.574 176.600 -0.049 0.000 0.980 62 K CA -0.513 55.749 56.287 -0.042 0.000 0.849 62 K CB 1.127 33.601 32.500 -0.042 0.000 1.098 62 K HN 0.263 nan 8.250 nan 0.000 0.445 63 K N 2.633 122.987 120.400 -0.078 0.000 2.185 63 K HA 0.482 4.802 4.320 0.000 0.000 0.269 63 K C -1.511 175.053 176.600 -0.061 0.000 0.987 63 K CA -0.557 55.657 56.287 -0.122 0.000 0.865 63 K CB 1.567 33.918 32.500 -0.249 0.000 1.090 63 K HN 0.635 nan 8.250 nan 0.000 0.450 64 A N 3.582 126.396 122.820 -0.009 0.000 2.330 64 A HA 0.466 4.786 4.320 0.000 0.000 0.313 64 A C -1.130 176.486 177.584 0.054 0.000 1.124 64 A CA -0.767 51.296 52.037 0.044 0.000 0.774 64 A CB 1.377 20.438 19.000 0.100 0.000 1.198 64 A HN 0.466 nan 8.150 nan 0.000 0.465 65 V N 3.517 123.448 119.914 0.028 0.000 2.304 65 V HA 0.301 4.421 4.120 0.000 0.000 0.269 65 V C -0.217 175.906 176.094 0.049 0.000 1.036 65 V CA -0.460 61.849 62.300 0.015 0.000 0.840 65 V CB 0.882 32.701 31.823 -0.007 0.000 1.036 65 V HN 0.576 nan 8.190 nan 0.000 0.466 66 V N 5.830 125.794 119.914 0.083 0.000 2.333 66 V HA 0.418 4.538 4.120 0.000 0.000 0.274 66 V C 0.436 176.568 176.094 0.063 0.000 1.028 66 V CA -0.584 61.781 62.300 0.108 0.000 0.851 66 V CB 1.295 33.257 31.823 0.231 0.000 1.000 66 V HN 0.826 nan 8.190 nan 0.000 0.456 67 R N 4.967 125.495 120.500 0.046 0.000 2.254 67 R HA 0.588 4.928 4.340 0.000 0.000 0.318 67 R C -0.742 175.580 176.300 0.036 0.000 1.031 67 R CA -0.468 55.651 56.100 0.031 0.000 0.905 67 R CB 0.684 31.000 30.300 0.026 0.000 1.050 67 R HN 0.665 nan 8.270 nan 0.000 0.456 68 L N 2.152 123.392 121.223 0.029 0.000 2.431 68 L HA 0.380 4.720 4.340 0.000 0.000 0.260 68 L C 0.719 177.604 176.870 0.025 0.000 1.098 68 L CA -0.827 54.031 54.840 0.030 0.000 0.800 68 L CB 1.497 43.571 42.059 0.024 0.000 1.210 68 L HN 0.721 nan 8.230 nan 0.000 0.465 69 S N -1.144 114.571 115.700 0.025 0.000 2.645 69 S HA 0.136 4.606 4.470 0.000 0.000 0.266 69 S C 0.599 175.211 174.600 0.019 0.000 1.258 69 S CA -0.666 57.547 58.200 0.022 0.000 0.990 69 S CB 1.019 64.232 63.200 0.022 0.000 0.967 69 S HN 0.645 nan 8.310 nan 0.000 0.556 70 E N 0.363 120.574 120.200 0.018 0.000 2.409 70 E HA -0.124 4.226 4.350 0.000 0.000 0.198 70 E C 0.740 177.349 176.600 0.016 0.000 1.024 70 E CA 0.951 57.360 56.400 0.016 0.000 0.861 70 E CB -0.144 29.565 29.700 0.016 0.000 0.788 70 E HN 0.615 nan 8.360 nan 0.000 0.521 71 D N 0.939 121.349 120.400 0.017 0.000 2.234 71 D HA -0.043 4.597 4.640 0.000 0.000 0.205 71 D C 0.209 176.520 176.300 0.018 0.000 0.962 71 D CA 0.799 54.809 54.000 0.017 0.000 0.855 71 D CB 0.075 40.886 40.800 0.018 0.000 0.951 71 D HN 0.146 nan 8.370 nan 0.000 0.500 72 D N 0.968 121.379 120.400 0.019 0.000 2.181 72 D HA 0.248 4.888 4.640 0.000 0.000 0.248 72 D C -0.742 175.565 176.300 0.011 0.000 1.020 72 D CA -0.295 53.716 54.000 0.020 0.000 0.891 72 D CB 2.071 42.887 40.800 0.027 0.000 1.187 72 D HN -0.155 nan 8.370 nan 0.000 0.443 73 D N -0.143 120.261 120.400 0.007 0.000 2.381 73 D HA 0.405 5.045 4.640 0.000 0.000 0.235 73 D C 0.607 176.896 176.300 -0.018 0.000 1.068 73 D CA -0.678 53.319 54.000 -0.005 0.000 0.832 73 D CB 1.641 42.439 40.800 -0.004 0.000 1.101 73 D HN 0.286 nan 8.370 nan 0.000 0.515 74 A N 3.469 126.270 122.820 -0.033 0.000 1.972 74 A HA -0.219 4.101 4.320 0.000 0.000 0.219 74 A C 1.806 179.345 177.584 -0.076 0.000 1.169 74 A CA 1.420 53.420 52.037 -0.061 0.000 0.635 74 A CB -0.412 18.544 19.000 -0.072 0.000 0.810 74 A HN 0.746 nan 8.150 nan 0.000 0.446 75 Q N -0.612 119.148 119.800 -0.066 0.000 2.124 75 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 75 Q C 1.850 177.822 176.000 -0.047 0.000 0.977 75 Q CA 1.562 57.324 55.803 -0.068 0.000 0.850 75 Q CB -0.169 28.529 28.738 -0.065 0.000 0.901 75 Q HN 0.770 nan 8.270 nan 0.000 0.429 76 E N -0.083 120.100 120.200 -0.029 0.000 2.208 76 E HA -0.104 4.246 4.350 0.000 0.000 0.193 76 E C 1.950 178.550 176.600 -0.000 0.000 0.988 76 E CA 0.884 57.278 56.400 -0.010 0.000 0.828 76 E CB 0.258 29.959 29.700 0.001 0.000 0.763 76 E HN 0.137 nan 8.360 nan 0.000 0.478 77 V N 0.898 120.803 119.914 -0.015 0.000 2.591 77 V HA -0.106 4.014 4.120 0.000 0.000 0.249 77 V C 2.169 178.244 176.094 -0.032 0.000 1.053 77 V CA 1.574 63.867 62.300 -0.010 0.000 1.068 77 V CB -0.262 31.527 31.823 -0.058 0.000 0.689 77 V HN 0.255 nan 8.190 nan 0.000 0.462 78 A N 0.730 123.510 122.820 -0.067 0.000 2.067 78 A HA -0.082 4.239 4.320 0.000 0.000 0.217 78 A C 2.452 180.021 177.584 -0.024 0.000 1.156 78 A CA 1.464 53.459 52.037 -0.071 0.000 0.683 78 A CB -0.413 18.520 19.000 -0.112 0.000 0.808 78 A HN 0.634 nan 8.150 nan 0.000 0.455 79 S N 0.910 116.601 115.700 -0.014 0.000 2.414 79 S HA -0.165 4.305 4.470 0.000 0.000 0.227 79 S C 1.943 176.555 174.600 0.020 0.000 1.022 79 S CA 0.859 59.058 58.200 -0.003 0.000 0.958 79 S CB -0.457 62.739 63.200 -0.007 0.000 0.797 79 S HN 0.772 nan 8.310 nan 0.000 0.493 80 R N 1.723 122.246 120.500 0.039 0.000 2.193 80 R HA 0.264 4.604 4.340 0.000 0.000 0.213 80 R C 1.261 177.607 176.300 0.076 0.000 1.055 80 R CA 0.573 56.707 56.100 0.057 0.000 0.995 80 R CB -0.856 29.486 30.300 0.070 0.000 0.893 80 R HN 0.654 nan 8.270 nan 0.000 0.459 81 I N 0.000 120.627 120.570 0.094 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.371 61.300 0.119 0.000 0.000 81 I CB 0.000 38.130 38.000 0.217 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000