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 2dys_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 S N -1.469 114.215 115.700 -0.028 0.000 2.787 2 S HA 0.529 4.999 4.470 -0.000 0.000 0.255 2 S C 0.923 175.507 174.600 -0.027 0.000 1.051 2 S CA 1.583 59.759 58.200 -0.039 0.000 1.124 2 S CB -0.470 62.697 63.200 -0.055 0.000 1.104 2 S HN 2.629 nan 8.310 nan 0.000 0.623 3 A N 1.200 124.007 122.820 -0.022 0.000 2.344 3 A HA 0.015 4.335 4.320 -0.000 0.000 0.305 3 A C 1.128 178.694 177.584 -0.030 0.000 2.061 3 A CA 1.165 53.187 52.037 -0.025 0.000 1.029 3 A CB -1.975 17.007 19.000 -0.031 0.000 1.432 3 A HN 1.927 nan 8.150 nan 0.000 0.678 4 A N -2.634 120.164 122.820 -0.036 0.000 2.410 4 A HA 0.329 4.649 4.320 -0.000 0.000 0.220 4 A C 0.684 178.243 177.584 -0.042 0.000 2.887 4 A CA 1.138 53.154 52.037 -0.034 0.000 1.569 4 A CB -0.712 18.270 19.000 -0.031 0.000 0.172 4 A HN 0.810 nan 8.150 nan 0.000 0.550 5 K N -0.969 119.398 120.400 -0.055 0.000 4.253 5 K HA 0.689 5.009 4.320 -0.000 0.000 0.209 5 K C 1.395 177.964 176.600 -0.051 0.000 1.106 5 K CA 0.167 56.410 56.287 -0.072 0.000 1.876 5 K CB 0.240 32.663 32.500 -0.128 0.000 2.732 5 K HN 0.525 nan 8.250 nan 0.000 0.648 6 G N -0.327 108.442 108.800 -0.053 0.000 4.314 6 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.166 6 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.166 6 G C 0.349 175.262 174.900 0.023 0.000 1.213 6 G CA 0.716 45.808 45.100 -0.013 0.000 1.027 6 G HN 0.557 nan 8.290 nan 0.000 0.352 7 D N 0.364 120.753 120.400 -0.019 0.000 1.960 7 D HA -0.421 4.219 4.640 -0.000 0.000 0.615 7 D C 1.420 177.748 176.300 0.047 0.000 0.604 7 D CA 3.387 57.374 54.000 -0.020 0.000 1.677 7 D CB -0.792 39.943 40.800 -0.109 0.000 0.179 7 D HN 0.682 nan 8.370 nan 0.000 0.209 8 H N -2.579 116.448 119.070 -0.071 0.000 4.184 8 H HA -0.237 4.319 4.556 -0.000 0.000 0.200 8 H C 1.434 176.753 175.328 -0.014 0.000 0.912 8 H CA 1.650 57.674 56.048 -0.041 0.000 1.218 8 H CB -1.373 28.369 29.762 -0.034 0.000 1.119 8 H HN 0.358 nan 8.280 nan 0.000 0.340 9 G N -0.606 108.238 108.800 0.073 0.000 2.559 9 G HA2 0.321 4.281 3.960 -0.000 0.000 0.216 9 G HA3 0.321 4.281 3.960 -0.000 0.000 0.216 9 G C 0.785 175.707 174.900 0.036 0.000 1.126 9 G CA 0.908 46.039 45.100 0.052 0.000 0.778 9 G HN 0.814 nan 8.290 nan 0.000 0.543 13 A N -0.382 122.548 122.820 0.183 0.000 1.940 13 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 13 A C 2.216 179.901 177.584 0.169 0.000 1.176 13 A CA 2.300 54.443 52.037 0.177 0.000 0.631 13 A CB -0.433 18.626 19.000 0.099 0.000 0.814 13 A HN 0.627 nan 8.150 nan 0.000 0.446 14 R N -0.976 119.598 120.500 0.124 0.000 2.075 14 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 14 R C 2.130 178.512 176.300 0.138 0.000 1.126 14 R CA 1.864 58.030 56.100 0.110 0.000 0.963 14 R CB -0.486 29.857 30.300 0.073 0.000 0.858 14 R HN 0.493 nan 8.270 nan 0.000 0.435 15 T N -0.399 114.207 114.554 0.088 0.000 2.746 15 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 15 T C 1.090 175.704 174.700 -0.143 0.000 1.039 15 T CA 1.619 63.695 62.100 -0.040 0.000 1.142 15 T CB -0.271 68.457 68.868 -0.235 0.000 0.866 15 T HN 0.461 nan 8.240 nan 0.000 0.444 16 W N 1.441 122.748 121.300 0.011 0.000 2.519 16 W HA 0.135 4.795 4.660 -0.000 0.000 0.266 16 W C 2.636 179.129 176.519 -0.043 0.000 1.253 16 W CA 0.038 57.365 57.345 -0.031 0.000 1.274 16 W CB -0.098 29.332 29.460 -0.049 0.000 1.114 16 W HN 0.083 nan 8.180 nan 0.000 0.596 17 R N 0.265 120.869 120.500 0.173 0.000 2.075 17 R HA -0.122 4.218 4.340 -0.000 0.000 0.226 17 R C 2.127 178.499 176.300 0.120 0.000 1.114 17 R CA 1.143 57.271 56.100 0.046 0.000 0.972 17 R CB -0.960 29.404 30.300 0.107 0.000 0.869 17 R HN 0.263 nan 8.270 nan 0.000 0.437 18 F N 1.299 121.252 119.950 0.006 0.000 2.126 18 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 18 F C 1.886 177.676 175.800 -0.017 0.000 1.096 18 F CA 0.921 58.933 58.000 0.021 0.000 1.255 18 F CB 0.055 39.039 39.000 -0.028 0.000 0.997 18 F HN 0.046 nan 8.300 nan 0.000 0.479 19 L N -0.271 120.952 121.223 -0.000 0.000 2.141 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 19 L C 2.298 179.158 176.870 -0.016 0.000 1.094 19 L CA 1.494 56.266 54.840 -0.113 0.000 0.763 19 L CB -0.960 40.979 42.059 -0.199 0.000 0.908 19 L HN 0.135 nan 8.230 nan 0.000 0.437 20 T N -0.357 114.171 114.554 -0.043 0.000 2.674 20 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 20 T C 1.609 176.248 174.700 -0.102 0.000 1.039 20 T CA 1.572 63.573 62.100 -0.165 0.000 1.150 20 T CB -0.337 68.272 68.868 -0.433 0.000 0.864 20 T HN 0.200 nan 8.240 nan 0.000 0.427 21 F N 0.660 120.679 119.950 0.115 0.000 2.416 21 F HA 0.219 4.746 4.527 -0.000 0.000 0.296 21 F C 2.641 178.508 175.800 0.113 0.000 1.099 21 F CA 0.224 58.286 58.000 0.102 0.000 1.427 21 F CB -0.059 39.000 39.000 0.097 0.000 1.079 21 F HN 0.240 nan 8.300 nan 0.000 0.536 22 G N -0.804 108.190 108.800 0.323 0.000 2.744 22 G HA2 0.059 4.019 3.960 -0.000 0.000 0.211 22 G HA3 0.059 4.019 3.960 -0.000 0.000 0.211 22 G C 1.057 176.012 174.900 0.092 0.000 1.146 22 G CA 0.456 45.700 45.100 0.239 0.000 0.787 22 G HN 0.254 nan 8.290 nan 0.000 0.534 23 L N -0.685 120.566 121.223 0.047 0.000 2.775 23 L HA 0.636 4.976 4.340 -0.000 0.000 0.175 23 L C 2.692 179.573 176.870 0.019 0.000 1.110 23 L CA 1.340 56.182 54.840 0.002 0.000 0.862 23 L CB -0.651 41.374 42.059 -0.057 0.000 1.381 23 L HN 0.020 nan 8.230 nan 0.000 0.499 24 A N 0.680 123.511 122.820 0.019 0.000 1.849 24 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 24 A C 2.166 179.773 177.584 0.037 0.000 1.202 24 A CA 2.489 54.539 52.037 0.021 0.000 0.629 24 A CB -1.255 17.753 19.000 0.014 0.000 0.834 24 A HN 0.483 nan 8.150 nan 0.000 0.447 25 L N -0.678 120.585 121.223 0.067 0.000 2.046 25 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 25 L C -0.412 176.505 176.870 0.079 0.000 1.077 25 L CA 1.467 56.363 54.840 0.093 0.000 0.747 25 L CB -1.552 40.611 42.059 0.173 0.000 0.896 25 L HN 0.253 nan 8.230 nan 0.000 0.432 26 P HA -0.113 nan 4.420 nan 0.000 0.216 26 P C 1.816 179.134 177.300 0.031 0.000 1.150 26 P CA 1.282 64.417 63.100 0.058 0.000 0.837 26 P CB 0.123 31.859 31.700 0.059 0.000 0.786 27 S N -0.893 114.820 115.700 0.022 0.000 2.368 27 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 27 S C 1.925 176.522 174.600 -0.006 0.000 1.030 27 S CA 1.148 59.349 58.200 0.002 0.000 0.999 27 S CB -1.093 62.105 63.200 -0.003 0.000 0.844 27 S HN -0.037 nan 8.310 nan 0.000 0.459 28 V N 1.753 121.671 119.914 0.006 0.000 2.515 28 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 28 V C 2.536 178.631 176.094 0.001 0.000 1.058 28 V CA 1.540 63.840 62.300 -0.001 0.000 1.064 28 V CB -1.104 30.730 31.823 0.017 0.000 0.675 28 V HN 0.526 nan 8.190 nan 0.000 0.461 29 A N -0.278 122.554 122.820 0.019 0.000 1.930 29 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 29 A C 2.213 179.800 177.584 0.005 0.000 1.175 29 A CA 1.456 53.508 52.037 0.025 0.000 0.627 29 A CB -0.428 18.596 19.000 0.039 0.000 0.815 29 A HN 0.483 nan 8.150 nan 0.000 0.443 30 L N -0.816 120.402 121.223 -0.008 0.000 2.056 30 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 30 L C 2.562 179.394 176.870 -0.063 0.000 1.078 30 L CA 1.250 56.074 54.840 -0.027 0.000 0.749 30 L CB -0.531 41.514 42.059 -0.024 0.000 0.901 30 L HN 0.474 nan 8.230 nan 0.000 0.433 31 C N -1.110 118.144 119.300 -0.077 0.000 2.448 31 C HA -0.092 4.368 4.460 -0.000 0.000 0.280 31 C C 2.807 177.688 174.990 -0.182 0.000 1.398 31 C CA 0.941 59.882 59.018 -0.128 0.000 1.774 31 C CB -0.863 26.807 27.740 -0.116 0.000 1.888 31 C HN 0.509 nan 8.230 nan 0.000 0.519 32 T N 1.237 115.715 114.554 -0.126 0.000 2.942 32 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 32 T C 1.844 176.500 174.700 -0.073 0.000 1.062 32 T CA 0.732 62.749 62.100 -0.139 0.000 1.139 32 T CB -0.203 68.672 68.868 0.011 0.000 0.883 32 T HN 0.429 nan 8.240 nan 0.000 0.468 33 L N 2.109 123.315 121.223 -0.029 0.000 1.988 33 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 33 L C 2.174 179.018 176.870 -0.043 0.000 1.071 33 L CA 1.880 56.726 54.840 0.009 0.000 0.744 33 L CB -1.233 40.828 42.059 0.003 0.000 0.893 33 L HN 0.261 nan 8.230 nan 0.000 0.433 34 N N -0.297 118.323 118.700 -0.132 0.000 2.036 34 N HA -0.212 4.528 4.740 -0.000 0.000 0.195 34 N C 1.729 177.054 175.510 -0.307 0.000 1.037 34 N CA 2.162 55.053 53.050 -0.265 0.000 0.855 34 N CB 0.103 38.413 38.487 -0.295 0.000 1.033 34 N HN 0.396 nan 8.380 nan 0.000 0.423 35 S N -0.280 115.231 115.700 -0.316 0.000 2.356 35 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 35 S C 0.533 175.013 174.600 -0.201 0.000 1.032 35 S CA 0.935 58.893 58.200 -0.403 0.000 1.005 35 S CB -0.348 62.402 63.200 -0.749 0.000 0.867 35 S HN 0.482 nan 8.310 nan 0.000 0.449 36 W N 1.318 122.613 121.300 -0.007 0.000 2.136 36 W HA 0.515 5.175 4.660 0.000 0.000 0.436 36 W C 0.614 177.147 176.519 0.023 0.000 0.624 36 W CA -0.539 56.812 57.345 0.010 0.000 2.276 36 W CB 0.089 29.552 29.460 0.005 0.000 1.277 36 W HN 0.219 nan 8.180 nan 0.000 0.595 37 L N -1.288 120.087 121.223 0.253 0.000 2.304 37 L HA 0.100 4.440 4.340 -0.000 0.000 0.247 37 L C 1.340 178.415 176.870 0.341 0.000 1.110 37 L CA 0.666 55.648 54.840 0.238 0.000 1.249 37 L CB -0.002 42.169 42.059 0.187 0.000 2.495 37 L HN -0.036 nan 8.230 nan 0.000 0.543 38 H N -0.375 118.730 119.070 0.059 0.000 2.539 38 H HA 0.369 4.925 4.556 -0.000 0.000 0.269 38 H C 1.659 177.027 175.328 0.067 0.000 0.980 38 H CA 0.350 56.423 56.048 0.042 0.000 1.152 38 H CB -0.265 29.502 29.762 0.009 0.000 1.407 38 H HN 0.421 nan 8.280 nan 0.000 0.564 39 S N -0.256 115.589 115.700 0.242 0.000 2.110 39 S HA 0.188 4.658 4.470 -0.000 0.000 0.152 39 S C 1.010 175.697 174.600 0.145 0.000 1.404 39 S CA -0.003 58.339 58.200 0.236 0.000 2.390 39 S CB -0.801 62.640 63.200 0.402 0.000 0.276 39 S HN 0.572 nan 8.310 nan 0.000 0.349 40 G N 1.499 110.346 108.800 0.079 0.000 3.379 40 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.653 40 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.653 40 G C -0.576 174.363 174.900 0.065 0.000 0.872 40 G CA -0.176 44.913 45.100 -0.018 0.000 0.754 40 G HN 0.906 nan 8.290 nan 0.000 0.467 41 H N 2.038 121.138 119.070 0.050 0.000 3.216 41 H HA 0.075 4.631 4.556 -0.000 0.000 0.283 41 H C 1.542 176.888 175.328 0.030 0.000 0.921 41 H CA 0.573 56.645 56.048 0.040 0.000 1.419 41 H CB 0.341 30.119 29.762 0.026 0.000 1.460 41 H HN 0.523 nan 8.280 nan 0.000 0.553 42 R N 2.749 123.347 120.500 0.163 0.000 2.308 42 R HA 0.045 4.385 4.340 -0.000 0.000 0.305 42 R C 0.501 176.843 176.300 0.070 0.000 1.053 42 R CA -0.657 55.499 56.100 0.093 0.000 0.957 42 R CB 1.023 31.369 30.300 0.076 0.000 1.022 42 R HN 0.577 nan 8.270 nan 0.000 0.461 43 E N 4.599 124.829 120.200 0.050 0.000 2.905 43 E HA -0.140 4.210 4.350 -0.000 0.000 0.240 43 E C 0.003 176.617 176.600 0.023 0.000 0.990 43 E CA 0.563 56.979 56.400 0.026 0.000 0.954 43 E CB 0.238 29.949 29.700 0.019 0.000 0.908 43 E HN 0.427 nan 8.360 nan 0.000 0.532 44 R N 4.847 125.343 120.500 -0.006 0.000 2.585 44 R HA 0.145 4.485 4.340 -0.000 0.000 0.275 44 R C -1.991 174.343 176.300 0.055 0.000 1.018 44 R CA -0.949 55.162 56.100 0.017 0.000 1.072 44 R CB -0.275 29.971 30.300 -0.089 0.000 0.953 44 R HN 0.138 nan 8.270 nan 0.000 0.419 45 P HA 0.106 nan 4.420 nan 0.000 0.274 45 P C -0.586 176.855 177.300 0.235 0.000 1.231 45 P CA -0.450 62.741 63.100 0.152 0.000 0.790 45 P CB 0.916 32.702 31.700 0.143 0.000 0.951 46 A N 2.622 125.548 122.820 0.178 0.000 2.531 46 A HA 0.104 4.424 4.320 -0.000 0.000 0.236 46 A C -0.093 177.660 177.584 0.281 0.000 1.062 46 A CA -0.147 52.020 52.037 0.216 0.000 0.760 46 A CB -0.668 18.407 19.000 0.125 0.000 0.995 46 A HN 0.572 nan 8.150 nan 0.000 0.501 47 F N 2.481 122.546 119.950 0.192 0.000 2.427 47 F HA 0.592 5.119 4.527 0.000 0.000 0.352 47 F C -0.151 175.619 175.800 -0.051 0.000 1.100 47 F CA -0.341 57.688 58.000 0.049 0.000 1.191 47 F CB 0.421 39.415 39.000 -0.010 0.000 1.128 47 F HN 0.395 nan 8.300 nan 0.000 0.533 48 I N 7.926 128.031 120.570 -0.776 0.000 2.478 48 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 48 I C -2.148 173.247 176.117 -1.202 0.000 1.042 48 I CA -2.041 58.790 61.300 -0.782 0.000 1.067 48 I CB 2.197 39.685 38.000 -0.852 0.000 1.233 48 I HN 0.449 nan 8.210 nan 0.000 0.431 49 P HA 0.006 nan 4.420 nan 0.000 0.262 49 P C -0.709 176.250 177.300 -0.567 0.000 1.647 49 P CA -0.042 62.701 63.100 -0.596 0.000 0.865 49 P CB -0.688 30.897 31.700 -0.192 0.000 1.834 50 Y N 0.582 120.589 120.300 -0.488 0.000 2.810 50 Y HA -0.122 4.428 4.550 0.000 0.000 0.332 50 Y C 2.188 177.863 175.900 -0.375 0.000 1.243 50 Y CA 0.562 58.447 58.100 -0.357 0.000 1.537 50 Y CB -0.068 38.132 38.460 -0.434 0.000 1.265 50 Y HN 0.334 nan 8.280 nan 0.000 0.572 51 H N 2.318 121.484 119.070 0.161 0.000 2.524 51 H HA -0.098 4.458 4.556 -0.000 0.000 0.282 51 H C 1.659 177.056 175.328 0.115 0.000 1.016 51 H CA 1.542 57.654 56.048 0.106 0.000 1.270 51 H CB 0.172 29.998 29.762 0.106 0.000 1.394 51 H HN 0.795 nan 8.280 nan 0.000 0.568 52 H N -0.840 118.299 119.070 0.116 0.000 2.539 52 H HA 0.210 4.766 4.556 -0.000 0.000 0.267 52 H C 0.559 175.903 175.328 0.026 0.000 0.982 52 H CA -0.023 56.055 56.048 0.051 0.000 1.146 52 H CB 0.069 29.835 29.762 0.007 0.000 1.382 52 H HN 0.144 nan 8.280 nan 0.000 0.577 53 L N 0.116 121.199 121.223 -0.234 0.000 2.271 53 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 53 L C 0.446 177.279 176.870 -0.063 0.000 1.013 53 L CA -1.552 53.186 54.840 -0.170 0.000 0.820 53 L CB 1.139 43.035 42.059 -0.272 0.000 1.352 53 L HN -0.094 nan 8.230 nan 0.000 0.443 54 R N 0.649 121.146 120.500 -0.005 0.000 3.322 54 R HA -0.140 4.200 4.340 -0.000 0.000 0.253 54 R C -0.570 175.749 176.300 0.033 0.000 0.987 54 R CA 0.293 56.418 56.100 0.042 0.000 0.666 54 R CB -1.952 28.375 30.300 0.045 0.000 1.072 54 R HN 0.296 nan 8.270 nan 0.000 0.447 55 I N 0.999 121.593 120.570 0.040 0.000 2.710 55 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 55 I C 0.815 176.907 176.117 -0.043 0.000 1.181 55 I CA 0.723 62.032 61.300 0.016 0.000 1.430 55 I CB 0.439 38.459 38.000 0.034 0.000 1.367 55 I HN 0.171 nan 8.210 nan 0.000 0.577 56 R N 4.524 124.976 120.500 -0.079 0.000 2.797 56 R HA 0.193 4.533 4.340 -0.000 0.000 0.274 56 R C 0.562 176.781 176.300 -0.134 0.000 1.652 56 R CA -0.235 55.763 56.100 -0.170 0.000 1.175 56 R CB 0.991 31.198 30.300 -0.155 0.000 1.283 56 R HN 0.738 nan 8.270 nan 0.000 0.513 57 T N -2.196 112.271 114.554 -0.145 0.000 3.014 57 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 57 T C 0.589 175.215 174.700 -0.124 0.000 1.060 57 T CA 0.169 62.209 62.100 -0.100 0.000 1.040 57 T CB 0.928 69.758 68.868 -0.064 0.000 0.971 57 T HN 0.314 nan 8.240 nan 0.000 0.497 58 K N 1.699 121.981 120.400 -0.197 0.000 2.569 58 K HA 0.425 4.745 4.320 -0.000 0.000 0.259 58 K C -3.171 173.225 176.600 -0.339 0.000 0.932 58 K CA -1.568 54.599 56.287 -0.201 0.000 0.833 58 K CB 1.889 34.303 32.500 -0.143 0.000 1.340 58 K HN -0.113 nan 8.250 nan 0.000 0.429 59 P HA 0.094 nan 4.420 nan 0.000 0.271 59 P C -0.593 176.459 177.300 -0.412 0.000 1.218 59 P CA -0.017 62.861 63.100 -0.369 0.000 0.780 59 P CB 0.272 31.849 31.700 -0.206 0.000 0.901 60 F N 0.269 119.963 119.950 -0.425 0.000 2.553 60 F HA -0.027 4.500 4.527 -0.000 0.000 0.356 60 F C 1.872 177.314 175.800 -0.598 0.000 1.142 60 F CA 0.192 57.719 58.000 -0.788 0.000 1.322 60 F CB 0.024 38.032 39.000 -1.653 0.000 1.126 60 F HN 0.247 nan 8.300 nan 0.000 0.599 61 S N 1.838 117.459 115.700 -0.133 0.000 2.906 61 S HA 0.016 4.486 4.470 -0.000 0.000 0.234 61 S C -0.817 173.967 174.600 0.306 0.000 0.973 61 S CA -0.149 58.130 58.200 0.132 0.000 1.036 61 S CB -1.012 62.346 63.200 0.263 0.000 0.798 61 S HN 0.583 nan 8.310 nan 0.000 0.498 62 W N -2.003 119.394 121.300 0.161 0.000 3.074 62 W HA 0.685 5.345 4.660 -0.000 0.000 0.332 62 W C 0.410 176.967 176.519 0.063 0.000 1.253 62 W CA -0.545 56.852 57.345 0.085 0.000 1.180 62 W CB -0.075 29.420 29.460 0.058 0.000 1.445 62 W HN 0.161 nan 8.180 nan 0.000 0.573 63 G N 1.897 110.850 108.800 0.254 0.000 2.614 63 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.303 63 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.303 63 G C 0.458 175.386 174.900 0.047 0.000 1.270 63 G CA 1.433 46.604 45.100 0.118 0.000 0.988 63 G HN 1.353 nan 8.290 nan 0.000 0.551 64 D N 1.338 121.766 120.400 0.047 0.000 2.325 64 D HA 0.362 5.002 4.640 -0.000 0.000 0.225 64 D C 1.743 178.048 176.300 0.009 0.000 1.096 64 D CA 1.046 55.069 54.000 0.039 0.000 0.844 64 D CB -0.441 40.404 40.800 0.075 0.000 0.925 64 D HN 2.185 nan 8.370 nan 0.000 0.513 65 G N 1.070 109.847 108.800 -0.038 0.000 2.155 65 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.257 65 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.257 65 G C 0.789 175.657 174.900 -0.054 0.000 0.983 65 G CA 0.544 45.578 45.100 -0.110 0.000 0.676 65 G HN 0.532 nan 8.290 nan 0.000 0.528 66 N N -0.867 117.864 118.700 0.052 0.000 2.159 66 N HA 0.194 4.934 4.740 -0.000 0.000 0.217 66 N C 0.139 175.636 175.510 -0.021 0.000 1.223 66 N CA -0.054 52.999 53.050 0.004 0.000 0.896 66 N CB 0.497 38.925 38.487 -0.098 0.000 1.064 66 N HN 0.520 nan 8.380 nan 0.000 0.518 67 H N -0.332 118.779 119.070 0.069 0.000 2.476 67 H HA 0.289 4.845 4.556 -0.000 0.000 0.328 67 H C 0.152 175.508 175.328 0.047 0.000 1.073 67 H CA -0.554 55.475 56.048 -0.032 0.000 1.229 67 H CB 1.226 30.899 29.762 -0.148 0.000 1.432 67 H HN 0.060 nan 8.280 nan 0.000 0.477 68 T N -0.286 114.365 114.554 0.163 0.000 2.795 68 T HA -0.064 4.286 4.350 -0.000 0.000 0.314 68 T C 1.380 176.279 174.700 0.333 0.000 1.069 68 T CA -0.399 61.718 62.100 0.029 0.000 1.071 68 T CB 0.481 69.460 68.868 0.185 0.000 0.988 68 T HN 0.520 nan 8.240 nan 0.000 0.543 69 F N 0.498 120.535 119.950 0.144 0.000 2.120 69 F HA 0.051 4.578 4.527 0.000 0.000 0.300 69 F C 1.218 176.876 175.800 -0.238 0.000 1.095 69 F CA 1.326 59.170 58.000 -0.261 0.000 1.249 69 F CB -0.106 38.586 39.000 -0.512 0.000 0.995 69 F HN 0.546 nan 8.300 nan 0.000 0.480 70 F N -0.967 119.080 119.950 0.162 0.000 2.963 70 F HA 0.182 4.709 4.527 -0.000 0.000 0.321 70 F C 0.078 175.937 175.800 0.099 0.000 1.234 70 F CA -0.647 57.409 58.000 0.094 0.000 1.296 70 F CB -1.082 37.984 39.000 0.111 0.000 0.981 70 F HN -0.175 nan 8.300 nan 0.000 0.507 71 H N 1.563 120.739 119.070 0.177 0.000 3.070 71 H HA 0.027 4.583 4.556 -0.000 0.000 0.313 71 H C 0.109 175.521 175.328 0.141 0.000 0.997 71 H CA 0.503 56.656 56.048 0.176 0.000 1.438 71 H CB 0.359 30.259 29.762 0.230 0.000 1.455 71 H HN 0.151 nan 8.280 nan 0.000 0.575 72 N N 6.292 124.766 118.700 -0.377 0.000 2.564 72 N HA 0.195 4.935 4.740 -0.000 0.000 0.248 72 N C -2.187 173.109 175.510 -0.356 0.000 0.986 72 N CA -2.484 50.427 53.050 -0.231 0.000 0.921 72 N CB 1.521 39.953 38.487 -0.092 0.000 1.136 72 N HN 0.413 nan 8.380 nan 0.000 0.509 73 P HA -0.165 nan 4.420 nan 0.000 0.217 73 P C 1.353 178.692 177.300 0.064 0.000 1.151 73 P CA 0.944 64.060 63.100 0.028 0.000 0.849 73 P CB 0.377 32.148 31.700 0.119 0.000 0.787 74 R N 0.134 120.632 120.500 -0.004 0.000 2.096 74 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 74 R C 1.613 177.923 176.300 0.015 0.000 1.127 74 R CA 2.090 58.171 56.100 -0.032 0.000 0.968 74 R CB -0.642 29.599 30.300 -0.099 0.000 0.861 74 R HN 0.228 nan 8.270 nan 0.000 0.440 75 V N -3.934 116.018 119.914 0.064 0.000 3.562 75 V HA 0.280 4.400 4.120 -0.000 0.000 0.270 75 V C -0.127 176.112 176.094 0.241 0.000 1.418 75 V CA -0.201 62.208 62.300 0.182 0.000 1.033 75 V CB 0.013 31.877 31.823 0.068 0.000 0.820 75 V HN 0.050 nan 8.190 nan 0.000 0.441 76 N N 3.910 122.654 118.700 0.074 0.000 2.485 76 N HA 0.471 5.211 4.740 -0.000 0.000 0.243 76 N C -2.871 172.668 175.510 0.048 0.000 0.987 76 N CA -1.345 51.714 53.050 0.013 0.000 0.940 76 N CB 1.759 40.194 38.487 -0.085 0.000 1.122 76 N HN 0.359 nan 8.380 nan 0.000 0.509 77 P HA 0.139 nan 4.420 nan 0.000 0.276 77 P C -0.324 176.969 177.300 -0.011 0.000 1.244 77 P CA -0.308 62.630 63.100 -0.271 0.000 0.801 77 P CB 1.499 32.840 31.700 -0.598 0.000 1.006 78 L N 2.065 123.235 121.223 -0.089 0.000 2.488 78 L HA 0.238 4.578 4.340 -0.000 0.000 0.249 78 L C -1.121 175.733 176.870 -0.027 0.000 1.151 78 L CA -2.081 52.708 54.840 -0.087 0.000 0.806 78 L CB 0.079 42.025 42.059 -0.188 0.000 1.261 78 L HN 0.185 nan 8.230 nan 0.000 0.484 79 P HA -0.133 nan 4.420 nan 0.000 0.219 79 P C 1.112 178.466 177.300 0.090 0.000 1.146 79 P CA 1.219 64.360 63.100 0.068 0.000 0.808 79 P CB 0.024 31.728 31.700 0.005 0.000 0.779 80 T N -5.246 109.257 114.554 -0.085 0.000 3.107 80 T HA 0.482 4.832 4.350 -0.000 0.000 0.249 80 T C 0.880 175.263 174.700 -0.528 0.000 1.096 80 T CA 0.169 62.166 62.100 -0.172 0.000 1.012 80 T CB -0.261 68.531 68.868 -0.126 0.000 0.977 80 T HN 0.277 nan 8.240 nan 0.000 0.527 81 G N 0.233 108.438 108.800 -0.992 0.000 2.381 81 G HA2 0.105 4.065 3.960 -0.000 0.000 0.672 81 G HA3 0.105 4.065 3.960 -0.000 0.000 0.672 81 G C -1.096 173.376 174.900 -0.713 0.000 1.324 81 G CA -1.209 42.916 45.100 -1.624 0.000 0.975 81 G HN 0.239 nan 8.290 nan 0.000 0.593 82 Y N 1.216 121.258 120.300 -0.431 0.000 2.607 82 Y HA 0.312 4.862 4.550 0.000 0.000 0.348 82 Y C 1.698 177.543 175.900 -0.092 0.000 1.261 82 Y CA 0.805 58.821 58.100 -0.139 0.000 1.480 82 Y CB 0.420 38.843 38.460 -0.060 0.000 1.358 82 Y HN 0.530 nan 8.280 nan 0.000 0.630 83 E N 1.500 121.813 120.200 0.188 0.000 2.345 83 E HA 0.156 4.506 4.350 -0.000 0.000 0.259 83 E C -0.256 176.400 176.600 0.093 0.000 1.117 83 E CA -0.994 55.481 56.400 0.125 0.000 0.913 83 E CB 0.708 30.521 29.700 0.188 0.000 1.057 83 E HN 0.387 nan 8.360 nan 0.000 0.432 84 K N 0.000 120.436 120.400 0.061 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.309 56.287 0.037 0.000 0.838 84 K CB 0.000 32.517 32.500 0.027 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543