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 3i8f_1_3 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.682 177.584 0.163 0.000 1.274 2 A CA 0.000 52.087 52.037 0.083 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 H N -0.760 118.311 119.070 0.000 0.000 3.852 3 H HA -0.174 4.382 4.556 0.000 0.000 0.267 3 H C 0.316 175.645 175.328 0.000 0.000 0.661 3 H CA 1.685 57.733 56.048 0.000 0.000 0.773 3 H CB 0.071 29.833 29.762 0.000 0.000 1.294 3 H HN 0.792 nan 8.280 nan 0.000 0.301 4 K N 1.667 122.077 120.400 0.017 0.000 2.936 4 K HA 0.008 4.328 4.320 0.000 0.000 0.295 4 K C -0.860 175.731 176.600 -0.016 0.000 2.816 4 K CA 0.134 56.431 56.287 0.016 0.000 1.509 4 K CB 0.310 32.822 32.500 0.020 0.000 3.074 4 K HN 0.549 nan 8.250 nan 0.000 0.344 5 K N 1.478 121.864 120.400 -0.023 0.000 4.483 5 K HA -0.178 4.142 4.320 0.000 0.000 0.487 5 K C -0.301 176.286 176.600 -0.022 0.000 1.159 5 K CA 0.753 57.023 56.287 -0.028 0.000 1.030 5 K CB -1.305 31.165 32.500 -0.050 0.000 1.904 5 K HN 0.483 nan 8.250 nan 0.000 0.278 6 G N 2.084 110.876 108.800 -0.013 0.000 2.714 6 G HA2 0.624 4.584 3.960 0.000 0.000 0.292 6 G HA3 0.624 4.584 3.960 0.000 0.000 0.292 6 G C 0.511 175.406 174.900 -0.008 0.000 1.308 6 G CA -0.866 44.228 45.100 -0.009 0.000 0.964 6 G HN 0.501 nan 8.290 nan 0.000 0.484 7 L N -0.525 120.694 121.223 -0.006 0.000 3.100 7 L HA 0.259 4.599 4.340 0.000 0.000 0.163 7 L C 0.674 177.541 176.870 -0.005 0.000 1.408 7 L CA 1.753 56.590 54.840 -0.005 0.000 1.507 7 L CB -1.984 40.073 42.059 -0.003 0.000 1.496 7 L HN 2.191 nan 8.230 nan 0.000 0.622 8 G N -2.526 106.272 108.800 -0.003 0.000 2.317 8 G HA2 0.459 4.419 3.960 0.000 0.000 0.445 8 G HA3 0.459 4.419 3.960 0.000 0.000 0.445 8 G C -0.400 174.499 174.900 -0.002 0.000 1.486 8 G CA 0.613 45.711 45.100 -0.003 0.000 0.991 8 G HN 2.080 nan 8.290 nan 0.000 0.660 9 S N -1.828 113.871 115.700 -0.002 0.000 3.092 9 S HA 0.426 4.896 4.470 0.000 0.000 0.857 9 S C -0.095 174.505 174.600 -0.001 0.000 1.014 9 S CA 1.312 59.511 58.200 -0.001 0.000 1.283 9 S CB -0.807 62.392 63.200 -0.002 0.000 0.910 9 S HN 2.961 nan 8.310 nan 0.000 0.245 10 T N 1.890 116.444 114.554 -0.000 0.000 3.237 10 T HA 0.587 4.937 4.350 0.000 0.000 0.319 10 T C 0.844 175.545 174.700 0.001 0.000 1.037 10 T CA -0.259 61.841 62.100 0.000 0.000 1.048 10 T CB 1.314 70.183 68.868 0.001 0.000 1.081 10 T HN 0.984 nan 8.240 nan 0.000 0.455 11 R N 2.549 123.049 120.500 0.001 0.000 2.237 11 R HA 0.018 4.358 4.340 0.000 0.000 0.219 11 R C -0.039 176.262 176.300 0.002 0.000 1.080 11 R CA 0.346 56.447 56.100 0.001 0.000 0.995 11 R CB -0.441 29.860 30.300 0.001 0.000 0.875 11 R HN 0.458 nan 8.270 nan 0.000 0.462 12 N N 1.372 120.073 118.700 0.002 0.000 2.415 12 N HA 0.133 4.873 4.740 0.000 0.000 0.246 12 N C -0.022 175.490 175.510 0.002 0.000 1.078 12 N CA 0.365 53.416 53.050 0.002 0.000 0.942 12 N CB 1.596 40.084 38.487 0.002 0.000 1.140 12 N HN 0.464 nan 8.380 nan 0.000 0.501 13 G N 1.574 110.375 108.800 0.002 0.000 5.284 13 G HA2 0.149 4.109 3.960 0.000 0.000 0.236 13 G HA3 0.149 4.109 3.960 0.000 0.000 0.236 13 G C 0.354 175.256 174.900 0.003 0.000 0.870 13 G CA -0.256 44.845 45.100 0.002 0.000 0.724 13 G HN 0.313 nan 8.290 nan 0.000 0.336 14 R N -0.373 120.129 120.500 0.003 0.000 3.236 14 R HA 0.846 5.186 4.340 0.000 0.000 0.234 14 R C -1.583 174.720 176.300 0.005 0.000 1.541 14 R CA -0.639 55.464 56.100 0.004 0.000 1.038 14 R CB 1.308 31.610 30.300 0.004 0.000 1.587 14 R HN 0.078 nan 8.270 nan 0.000 0.515 15 D N -0.621 119.783 120.400 0.005 0.000 2.385 15 D HA 0.012 4.652 4.640 0.000 0.000 0.153 15 D C -1.328 174.976 176.300 0.007 0.000 0.830 15 D CA 0.013 54.017 54.000 0.006 0.000 1.097 15 D CB 0.409 41.213 40.800 0.006 0.000 4.800 15 D HN 0.531 nan 8.370 nan 0.000 0.527 16 S N 2.319 118.023 115.700 0.008 0.000 2.589 16 S HA 0.430 4.900 4.470 0.000 0.000 0.265 16 S C 0.538 175.143 174.600 0.008 0.000 1.342 16 S CA -0.685 57.520 58.200 0.008 0.000 1.005 16 S CB 0.724 63.929 63.200 0.009 0.000 0.909 16 S HN 0.531 nan 8.310 nan 0.000 0.555 17 Q N 0.701 120.505 119.800 0.008 0.000 2.443 17 Q HA 0.581 4.921 4.340 0.000 0.000 0.232 17 Q C 0.059 176.065 176.000 0.010 0.000 1.026 17 Q CA -0.832 54.975 55.803 0.008 0.000 0.924 17 Q CB 0.247 28.989 28.738 0.006 0.000 1.256 17 Q HN 0.860 nan 8.270 nan 0.000 0.519 18 A N 1.439 124.265 122.820 0.010 0.000 2.498 18 A HA 0.063 4.383 4.320 0.000 0.000 0.239 18 A C 0.311 177.903 177.584 0.013 0.000 1.068 18 A CA -0.300 51.745 52.037 0.012 0.000 0.766 18 A CB 0.231 19.239 19.000 0.012 0.000 1.003 18 A HN 0.665 nan 8.150 nan 0.000 0.497 19 K N 1.041 121.451 120.400 0.016 0.000 2.358 19 K HA 0.063 4.383 4.320 0.000 0.000 0.197 19 K C -0.146 176.464 176.600 0.016 0.000 1.025 19 K CA -0.094 56.203 56.287 0.017 0.000 1.104 19 K CB 0.266 32.779 32.500 0.022 0.000 0.855 19 K HN 0.748 nan 8.250 nan 0.000 0.531 20 R N 0.632 121.142 120.500 0.017 0.000 3.205 20 R HA -0.175 4.165 4.340 0.000 0.000 0.249 20 R C -0.498 175.812 176.300 0.017 0.000 0.937 20 R CA 0.438 56.548 56.100 0.016 0.000 0.641 20 R CB -3.062 27.244 30.300 0.010 0.000 1.114 20 R HN 0.194 nan 8.270 nan 0.000 0.451 21 L N 0.023 121.260 121.223 0.025 0.000 2.289 21 L HA 0.770 5.110 4.340 0.000 0.000 0.285 21 L C 1.214 178.104 176.870 0.034 0.000 1.049 21 L CA 0.276 55.134 54.840 0.030 0.000 0.804 21 L CB 1.890 43.974 42.059 0.041 0.000 1.195 21 L HN 0.582 nan 8.230 nan 0.000 0.428 22 G N 1.493 110.305 108.800 0.020 0.000 2.356 22 G HA2 0.149 4.109 3.960 0.000 0.000 0.300 22 G HA3 0.149 4.109 3.960 0.000 0.000 0.300 22 G C -1.405 173.452 174.900 -0.071 0.000 1.331 22 G CA -0.992 44.117 45.100 0.015 0.000 0.905 22 G HN 0.250 nan 8.290 nan 0.000 0.587 23 V N 1.648 121.489 119.914 -0.122 0.000 2.540 23 V HA 0.186 4.306 4.120 0.000 0.000 0.297 23 V C 1.035 176.903 176.094 -0.376 0.000 1.024 23 V CA 0.346 62.465 62.300 -0.302 0.000 1.105 23 V CB 1.299 32.911 31.823 -0.352 0.000 0.938 23 V HN 0.678 nan 8.190 nan 0.000 0.482 24 K N 3.641 123.847 120.400 -0.323 0.000 2.361 24 K HA 0.270 4.590 4.320 0.000 0.000 0.194 24 K C 0.541 176.943 176.600 -0.330 0.000 1.032 24 K CA 0.122 56.253 56.287 -0.260 0.000 1.048 24 K CB 0.338 32.761 32.500 -0.129 0.000 0.842 24 K HN 0.442 nan 8.250 nan 0.000 0.526 25 R N -0.440 119.796 120.500 -0.441 0.000 2.604 25 R HA 0.354 4.694 4.340 0.000 0.000 0.281 25 R C -1.389 174.688 176.300 -0.372 0.000 1.020 25 R CA -0.495 55.416 56.100 -0.314 0.000 0.899 25 R CB 0.981 31.221 30.300 -0.100 0.000 1.205 25 R HN -0.120 nan 8.270 nan 0.000 0.450 26 Y N 0.108 120.438 120.300 0.051 0.000 2.568 26 Y HA 0.376 4.926 4.550 0.000 0.000 0.327 26 Y C 0.726 176.671 175.900 0.076 0.000 1.163 26 Y CA -1.003 57.109 58.100 0.020 0.000 1.219 26 Y CB 0.901 39.310 38.460 -0.085 0.000 1.308 26 Y HN 0.507 nan 8.280 nan 0.000 0.503 27 E N 0.367 120.702 120.200 0.226 0.000 2.565 27 E HA 0.070 4.420 4.350 0.000 0.000 0.268 27 E C 1.013 177.704 176.600 0.151 0.000 1.000 27 E CA 1.503 58.034 56.400 0.219 0.000 0.964 27 E CB -0.000 29.767 29.700 0.112 0.000 0.955 27 E HN 0.888 nan 8.360 nan 0.000 0.459 28 G N 2.848 111.732 108.800 0.140 0.000 2.166 28 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 28 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 28 G C -0.018 174.934 174.900 0.087 0.000 0.986 28 G CA 0.581 45.739 45.100 0.096 0.000 0.683 28 G HN 0.539 nan 8.290 nan 0.000 0.527 29 Q N -0.019 119.843 119.800 0.104 0.000 2.274 29 Q HA 0.496 4.836 4.340 0.000 0.000 0.256 29 Q C 0.436 176.475 176.000 0.066 0.000 0.927 29 Q CA -0.674 55.180 55.803 0.084 0.000 0.939 29 Q CB 2.182 30.978 28.738 0.096 0.000 1.201 29 Q HN 0.160 nan 8.270 nan 0.000 0.426 30 V N 4.014 123.959 119.914 0.052 0.000 2.585 30 V HA 0.101 4.221 4.120 0.000 0.000 0.296 30 V C 0.484 176.601 176.094 0.038 0.000 1.035 30 V CA 0.165 62.491 62.300 0.042 0.000 1.084 30 V CB 0.620 32.464 31.823 0.034 0.000 0.953 30 V HN 0.616 nan 8.190 nan 0.000 0.483 31 V N 4.281 124.216 119.914 0.036 0.000 3.105 31 V HA 0.795 4.915 4.120 0.000 0.000 0.311 31 V C -0.560 175.553 176.094 0.032 0.000 1.287 31 V CA -1.113 61.207 62.300 0.033 0.000 1.066 31 V CB 2.550 34.394 31.823 0.034 0.000 1.105 31 V HN 0.783 nan 8.190 nan 0.000 0.462 32 R N 0.090 120.611 120.500 0.034 0.000 2.930 32 R HA 0.820 5.160 4.340 0.000 0.000 0.257 32 R C -0.620 175.710 176.300 0.050 0.000 1.107 32 R CA -0.484 55.637 56.100 0.035 0.000 0.999 32 R CB 2.033 32.350 30.300 0.029 0.000 1.209 32 R HN 1.111 nan 8.270 nan 0.000 0.486 33 A N 0.596 123.447 122.820 0.052 0.000 2.444 33 A HA 0.465 4.785 4.320 0.000 0.000 0.287 33 A C 0.902 178.541 177.584 0.093 0.000 1.195 33 A CA 0.931 53.015 52.037 0.078 0.000 0.858 33 A CB -0.702 18.335 19.000 0.063 0.000 1.117 33 A HN 0.920 nan 8.150 nan 0.000 0.521 34 G N 2.356 111.251 108.800 0.157 0.000 2.797 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.195 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.195 34 G C 0.106 175.066 174.900 0.099 0.000 1.026 34 G CA -0.310 44.858 45.100 0.113 0.000 0.759 34 G HN 0.668 nan 8.290 nan 0.000 0.475 35 N N 3.298 122.053 118.700 0.093 0.000 2.315 35 N HA 0.171 4.911 4.740 0.000 0.000 0.270 35 N C 1.271 176.842 175.510 0.103 0.000 1.329 35 N CA 0.708 53.797 53.050 0.065 0.000 0.860 35 N CB 0.546 39.060 38.487 0.045 0.000 1.095 35 N HN 0.780 nan 8.380 nan 0.000 0.487 36 I N 0.025 120.630 120.570 0.059 0.000 3.112 36 I HA -0.007 4.163 4.170 0.000 0.000 0.284 36 I C 0.752 176.883 176.117 0.024 0.000 1.227 36 I CA 0.218 61.565 61.300 0.078 0.000 1.369 36 I CB 0.013 38.021 38.000 0.013 0.000 1.376 36 I HN 0.484 nan 8.210 nan 0.000 0.608 37 L N 2.439 123.657 121.223 -0.008 0.000 2.966 37 L HA 0.361 4.701 4.340 0.000 0.000 0.262 37 L C -0.157 176.615 176.870 -0.163 0.000 1.068 37 L CA 0.098 54.882 54.840 -0.094 0.000 1.004 37 L CB 0.533 42.525 42.059 -0.113 0.000 1.629 37 L HN 0.458 nan 8.230 nan 0.000 0.542 38 V N 0.936 120.776 119.914 -0.123 0.000 2.851 38 V HA 0.517 4.637 4.120 0.000 0.000 0.307 38 V C -0.947 175.124 176.094 -0.039 0.000 1.129 38 V CA -0.641 61.567 62.300 -0.153 0.000 0.932 38 V CB 2.588 34.253 31.823 -0.263 0.000 1.024 38 V HN 0.077 nan 8.190 nan 0.000 0.426 39 R N 4.177 124.662 120.500 -0.025 0.000 2.360 39 R HA 0.645 4.985 4.340 0.000 0.000 0.318 39 R C -0.741 175.592 176.300 0.055 0.000 0.950 39 R CA -0.386 55.731 56.100 0.028 0.000 0.837 39 R CB 2.022 32.330 30.300 0.013 0.000 1.165 39 R HN 0.986 nan 8.270 nan 0.000 0.458 40 Q N 1.378 121.243 119.800 0.109 0.000 2.462 40 Q HA 0.518 4.858 4.340 0.000 0.000 0.285 40 Q C -0.533 175.556 176.000 0.148 0.000 1.035 40 Q CA -1.145 54.726 55.803 0.114 0.000 0.799 40 Q CB 2.065 30.875 28.738 0.119 0.000 1.452 40 Q HN 0.064 nan 8.270 nan 0.000 0.404 41 R N 0.837 121.388 120.500 0.086 0.000 3.559 41 R HA 0.593 4.933 4.340 0.000 0.000 0.273 41 R C -0.313 175.960 176.300 -0.045 0.000 1.423 41 R CA 0.561 56.723 56.100 0.103 0.000 1.581 41 R CB 0.357 30.702 30.300 0.075 0.000 1.338 41 R HN 0.935 nan 8.270 nan 0.000 0.667 42 G N -0.766 107.831 108.800 -0.339 0.000 2.320 42 G HA2 -0.187 3.773 3.960 0.000 0.000 0.274 42 G HA3 -0.187 3.773 3.960 0.000 0.000 0.274 42 G C -0.697 173.457 174.900 -1.243 0.000 1.324 42 G CA -0.547 44.004 45.100 -0.915 0.000 0.957 42 G HN 0.033 nan 8.290 nan 0.000 0.481 43 T N 0.412 114.459 114.554 -0.845 0.000 3.242 43 T HA 0.293 4.643 4.350 0.000 0.000 0.253 43 T C 1.754 176.280 174.700 -0.291 0.000 0.946 43 T CA 0.089 61.880 62.100 -0.516 0.000 0.944 43 T CB -0.510 68.133 68.868 -0.375 0.000 1.122 43 T HN 0.474 nan 8.240 nan 0.000 0.546 44 R N 0.381 120.752 120.500 -0.215 0.000 2.355 44 R HA 0.047 4.387 4.340 0.000 0.000 0.219 44 R C -0.559 175.441 176.300 -0.500 0.000 1.107 44 R CA 0.836 56.788 56.100 -0.246 0.000 1.021 44 R CB -0.080 30.177 30.300 -0.073 0.000 0.852 44 R HN 0.368 nan 8.270 nan 0.000 0.475 45 F N -0.184 119.657 119.950 -0.181 0.000 2.604 45 F HA 0.333 4.860 4.527 0.000 0.000 0.316 45 F C -0.480 175.145 175.800 -0.292 0.000 1.136 45 F CA -1.129 56.743 58.000 -0.213 0.000 0.989 45 F CB 1.721 40.631 39.000 -0.150 0.000 1.258 45 F HN -0.366 nan 8.300 nan 0.000 0.451 46 K N 4.041 124.237 120.400 -0.339 0.000 2.182 46 K HA 0.446 4.766 4.320 0.000 0.000 0.262 46 K C -2.808 173.604 176.600 -0.313 0.000 0.957 46 K CA -1.954 54.067 56.287 -0.442 0.000 0.842 46 K CB 1.828 33.798 32.500 -0.884 0.000 1.099 46 K HN 0.183 nan 8.250 nan 0.000 0.438 47 P HA -0.058 nan 4.420 nan 0.000 0.264 47 P C -0.324 177.020 177.300 0.073 0.000 1.193 47 P CA 0.296 63.354 63.100 -0.070 0.000 0.763 47 P CB 0.972 32.632 31.700 -0.067 0.000 0.810 48 G N 3.291 112.120 108.800 0.048 0.000 3.234 48 G HA2 0.317 4.277 3.960 0.000 0.000 0.159 48 G HA3 0.317 4.277 3.960 0.000 0.000 0.159 48 G C -0.787 174.267 174.900 0.257 0.000 1.175 48 G CA -0.841 44.433 45.100 0.291 0.000 0.900 48 G HN 0.317 nan 8.290 nan 0.000 0.621 49 K N 1.767 122.426 120.400 0.431 0.000 2.437 49 K HA 0.049 4.369 4.320 0.000 0.000 0.277 49 K C -0.128 176.513 176.600 0.069 0.000 1.073 49 K CA 0.525 56.892 56.287 0.134 0.000 1.105 49 K CB -0.035 32.481 32.500 0.027 0.000 0.881 49 K HN 0.466 nan 8.250 nan 0.000 0.475 50 N N 0.066 118.769 118.700 0.006 0.000 2.747 50 N HA -0.173 4.567 4.740 0.000 0.000 0.249 50 N C -1.227 174.218 175.510 -0.109 0.000 1.107 50 N CA 0.787 53.814 53.050 -0.039 0.000 0.707 50 N CB -1.150 37.327 38.487 -0.017 0.000 1.054 50 N HN 0.181 nan 8.380 nan 0.000 0.555 51 V N -0.108 119.723 119.914 -0.138 0.000 2.443 51 V HA 0.738 4.858 4.120 0.000 0.000 0.293 51 V C 0.841 176.731 176.094 -0.341 0.000 1.021 51 V CA -0.483 61.659 62.300 -0.264 0.000 0.848 51 V CB 1.892 33.599 31.823 -0.194 0.000 0.998 51 V HN 0.286 nan 8.190 nan 0.000 0.424 52 G N 4.455 112.843 108.800 -0.687 0.000 2.471 52 G HA2 0.849 4.809 3.960 0.000 0.000 0.332 52 G HA3 0.849 4.809 3.960 0.000 0.000 0.332 52 G C -0.740 173.876 174.900 -0.473 0.000 1.176 52 G CA -0.862 43.894 45.100 -0.574 0.000 0.949 52 G HN 0.781 nan 8.290 nan 0.000 0.488 53 M N 0.612 120.179 119.600 -0.056 0.000 2.393 53 M HA 0.738 5.218 4.480 0.000 0.000 0.299 53 M C -0.032 176.386 176.300 0.198 0.000 1.103 53 M CA -0.831 54.554 55.300 0.143 0.000 0.910 53 M CB 2.236 34.900 32.600 0.107 0.000 1.659 53 M HN 0.646 nan 8.290 nan 0.000 0.445 54 G N 1.573 110.502 108.800 0.215 0.000 2.557 54 G HA2 0.446 4.406 3.960 0.000 0.000 0.302 54 G HA3 0.446 4.406 3.960 0.000 0.000 0.302 54 G C 0.229 175.092 174.900 -0.061 0.000 1.311 54 G CA -1.013 44.135 45.100 0.079 0.000 1.030 54 G HN 0.953 nan 8.290 nan 0.000 0.509 55 R N -0.264 120.182 120.500 -0.091 0.000 2.246 55 R HA -0.201 4.139 4.340 0.000 0.000 0.266 55 R C 0.532 176.669 176.300 -0.272 0.000 1.163 55 R CA 2.006 58.011 56.100 -0.158 0.000 0.992 55 R CB -0.183 30.053 30.300 -0.106 0.000 0.895 55 R HN 0.655 nan 8.270 nan 0.000 0.465 56 D N -1.567 118.714 120.400 -0.199 0.000 2.892 56 D HA 0.072 4.712 4.640 0.000 0.000 0.291 56 D C -0.250 176.031 176.300 -0.031 0.000 1.341 56 D CA -0.672 53.216 54.000 -0.186 0.000 0.844 56 D CB -0.395 40.380 40.800 -0.041 0.000 1.093 56 D HN 0.099 nan 8.370 nan 0.000 0.480 57 F N -0.947 119.022 119.950 0.032 0.000 2.987 57 F HA -0.292 4.235 4.527 0.000 0.000 0.309 57 F C 0.839 176.666 175.800 0.045 0.000 0.724 57 F CA 0.767 58.787 58.000 0.033 0.000 1.079 57 F CB -2.613 36.403 39.000 0.027 0.000 1.432 57 F HN 0.022 nan 8.300 nan 0.000 0.351 58 T N 2.653 117.312 114.554 0.175 0.000 2.906 58 T HA 0.416 4.766 4.350 0.000 0.000 0.320 58 T C 0.512 175.337 174.700 0.210 0.000 1.088 58 T CA 0.171 62.361 62.100 0.150 0.000 1.120 58 T CB 0.650 69.576 68.868 0.095 0.000 1.000 58 T HN 0.163 nan 8.240 nan 0.000 0.550 59 L N 3.097 124.426 121.223 0.176 0.000 2.354 59 L HA 0.834 5.174 4.340 0.000 0.000 0.264 59 L C -0.850 176.161 176.870 0.235 0.000 1.008 59 L CA -1.169 53.744 54.840 0.122 0.000 0.819 59 L CB 1.747 43.779 42.059 -0.046 0.000 1.339 59 L HN 0.773 nan 8.230 nan 0.000 0.420 60 F N -0.397 119.522 119.950 -0.052 0.000 2.672 60 F HA 0.766 5.293 4.527 0.000 0.000 0.311 60 F C -0.330 175.449 175.800 -0.034 0.000 1.113 60 F CA -1.146 56.826 58.000 -0.046 0.000 0.996 60 F CB 0.708 39.688 39.000 -0.034 0.000 1.286 60 F HN 0.508 nan 8.300 nan 0.000 0.441 61 A N 2.785 125.623 122.820 0.030 0.000 2.520 61 A HA 0.419 4.739 4.320 0.000 0.000 0.235 61 A C 0.418 178.007 177.584 0.008 0.000 1.065 61 A CA -0.200 51.822 52.037 -0.025 0.000 0.764 61 A CB 0.213 19.230 19.000 0.029 0.000 1.002 61 A HN 0.990 nan 8.150 nan 0.000 0.502 62 L N 1.517 122.711 121.223 -0.049 0.000 2.590 62 L HA 0.203 4.543 4.340 0.000 0.000 0.227 62 L C 0.057 176.947 176.870 0.034 0.000 1.099 62 L CA 0.233 55.072 54.840 -0.001 0.000 0.872 62 L CB -0.222 41.803 42.059 -0.058 0.000 1.088 62 L HN 0.702 nan 8.230 nan 0.000 0.479 63 V N -5.234 114.695 119.914 0.024 0.000 3.232 63 V HA 0.432 4.552 4.120 0.000 0.000 0.303 63 V C -1.697 174.414 176.094 0.028 0.000 1.311 63 V CA -1.314 61.002 62.300 0.027 0.000 1.061 63 V CB 1.773 33.606 31.823 0.017 0.000 1.085 63 V HN -0.027 nan 8.190 nan 0.000 0.447 64 D N 1.368 121.784 120.400 0.027 0.000 2.339 64 D HA 0.638 5.278 4.640 0.000 0.000 0.256 64 D C 0.499 176.814 176.300 0.025 0.000 1.214 64 D CA 0.953 54.969 54.000 0.027 0.000 0.877 64 D CB 1.228 42.042 40.800 0.025 0.000 1.111 64 D HN 1.126 nan 8.370 nan 0.000 0.478 65 G N 0.436 109.253 108.800 0.029 0.000 3.000 65 G HA2 0.520 4.480 3.960 0.000 0.000 0.170 65 G HA3 0.520 4.480 3.960 0.000 0.000 0.170 65 G C -1.423 173.500 174.900 0.039 0.000 1.160 65 G CA -0.578 44.540 45.100 0.031 0.000 0.945 65 G HN 0.347 nan 8.290 nan 0.000 0.593 66 V N 1.264 121.207 119.914 0.048 0.000 2.462 66 V HA 0.336 4.456 4.120 0.000 0.000 0.288 66 V C 0.134 176.279 176.094 0.085 0.000 1.020 66 V CA -0.630 61.709 62.300 0.063 0.000 0.857 66 V CB 1.329 33.190 31.823 0.062 0.000 1.013 66 V HN 0.591 nan 8.190 nan 0.000 0.431 67 V N 5.667 125.637 119.914 0.094 0.000 2.707 67 V HA -0.081 4.039 4.120 0.000 0.000 0.291 67 V C 0.801 177.015 176.094 0.200 0.000 1.002 67 V CA 0.671 63.046 62.300 0.125 0.000 1.200 67 V CB -0.693 31.233 31.823 0.172 0.000 0.854 67 V HN 1.031 nan 8.190 nan 0.000 0.462 68 E N 5.077 125.380 120.200 0.171 0.000 2.158 68 E HA 0.615 4.965 4.350 0.000 0.000 0.271 68 E C -1.028 175.723 176.600 0.252 0.000 0.911 68 E CA -0.831 55.712 56.400 0.239 0.000 0.767 68 E CB 1.543 31.358 29.700 0.192 0.000 1.120 68 E HN 0.327 nan 8.360 nan 0.000 0.405 69 F N 1.281 121.317 119.950 0.143 0.000 2.410 69 F HA 0.435 4.962 4.527 0.000 0.000 0.324 69 F C 0.216 176.137 175.800 0.202 0.000 1.093 69 F CA -0.319 57.772 58.000 0.152 0.000 1.028 69 F CB 1.835 40.929 39.000 0.156 0.000 1.309 69 F HN 0.587 nan 8.300 nan 0.000 0.499 70 Q N 1.281 121.300 119.800 0.365 0.000 2.518 70 Q HA 0.192 4.532 4.340 0.000 0.000 0.254 70 Q C -2.410 173.752 176.000 0.271 0.000 0.962 70 Q CA -0.646 55.336 55.803 0.298 0.000 0.982 70 Q CB 1.611 30.558 28.738 0.349 0.000 1.516 70 Q HN 0.576 nan 8.270 nan 0.000 0.426 71 D N 2.573 123.094 120.400 0.202 0.000 2.464 71 D HA 0.255 4.895 4.640 0.000 0.000 0.243 71 D C -0.146 176.224 176.300 0.117 0.000 1.104 71 D CA -0.401 53.693 54.000 0.156 0.000 0.883 71 D CB 0.815 41.684 40.800 0.114 0.000 1.050 71 D HN 0.407 nan 8.370 nan 0.000 0.524 72 R N 3.034 123.619 120.500 0.141 0.000 2.541 72 R HA 0.246 4.586 4.340 0.000 0.000 0.245 72 R C 1.516 177.859 176.300 0.072 0.000 1.154 72 R CA 0.390 56.538 56.100 0.080 0.000 1.179 72 R CB -0.578 29.755 30.300 0.055 0.000 1.189 72 R HN 0.704 nan 8.270 nan 0.000 0.526 73 G N 2.531 111.368 108.800 0.060 0.000 2.879 73 G HA2 -0.519 3.441 3.960 0.000 0.000 0.353 73 G HA3 -0.519 3.441 3.960 0.000 0.000 0.353 73 G C 1.155 176.074 174.900 0.032 0.000 1.182 73 G CA 1.299 46.420 45.100 0.035 0.000 0.957 73 G HN 0.496 nan 8.290 nan 0.000 0.587 74 R N 1.000 121.518 120.500 0.030 0.000 2.096 74 R HA 0.163 4.503 4.340 0.000 0.000 0.235 74 R C 2.498 178.825 176.300 0.046 0.000 1.127 74 R CA 2.020 58.136 56.100 0.026 0.000 0.968 74 R CB -0.442 29.870 30.300 0.020 0.000 0.861 74 R HN 0.559 nan 8.270 nan 0.000 0.440 75 L N 0.682 121.957 121.223 0.087 0.000 2.599 75 L HA 0.310 4.650 4.340 0.000 0.000 0.230 75 L C 0.722 177.733 176.870 0.235 0.000 1.141 75 L CA 0.129 55.064 54.840 0.158 0.000 0.877 75 L CB -0.578 41.584 42.059 0.173 0.000 1.009 75 L HN 0.544 nan 8.230 nan 0.000 0.447 76 G N 0.995 109.870 108.800 0.125 0.000 2.712 76 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 76 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 76 G C -0.518 174.429 174.900 0.079 0.000 1.321 76 G CA -0.908 44.194 45.100 0.003 0.000 0.813 76 G HN 0.280 nan 8.290 nan 0.000 0.599 77 R N 0.079 120.512 120.500 -0.111 0.000 2.438 77 R HA 0.540 4.880 4.340 0.000 0.000 0.287 77 R C -0.413 175.839 176.300 -0.079 0.000 1.077 77 R CA -0.038 56.042 56.100 -0.034 0.000 1.034 77 R CB 0.515 30.660 30.300 -0.260 0.000 0.993 77 R HN 0.489 nan 8.270 nan 0.000 0.459 78 Y N 0.173 120.440 120.300 -0.054 0.000 2.659 78 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 78 Y C -0.009 175.631 175.900 -0.433 0.000 1.064 78 Y CA -1.066 56.919 58.100 -0.191 0.000 1.141 78 Y CB 1.560 39.899 38.460 -0.202 0.000 1.316 78 Y HN 0.144 nan 8.280 nan 0.000 0.509 79 V N 1.432 121.012 119.914 -0.556 0.000 2.841 79 V HA 0.492 4.612 4.120 0.000 0.000 0.310 79 V C -0.746 174.868 176.094 -0.801 0.000 1.090 79 V CA -0.817 61.011 62.300 -0.788 0.000 0.930 79 V CB 2.040 33.426 31.823 -0.729 0.000 1.014 79 V HN 0.817 nan 8.190 nan 0.000 0.425 80 H N 1.972 120.962 119.070 -0.135 0.000 2.959 80 H HA 0.800 5.356 4.556 0.000 0.000 0.296 80 H C -1.543 173.754 175.328 -0.052 0.000 1.421 80 H CA -0.711 55.298 56.048 -0.066 0.000 1.206 80 H CB 2.333 32.078 29.762 -0.028 0.000 1.891 80 H HN 0.370 nan 8.280 nan 0.000 0.573 81 V N 1.379 121.363 119.914 0.117 0.000 2.559 81 V HA 0.160 4.280 4.120 0.000 0.000 0.289 81 V C 0.030 176.154 176.094 0.050 0.000 1.036 81 V CA -0.712 61.624 62.300 0.060 0.000 0.887 81 V CB 1.753 33.589 31.823 0.022 0.000 1.022 81 V HN 0.535 nan 8.190 nan 0.000 0.442 82 R N 7.711 128.242 120.500 0.051 0.000 2.488 82 R HA 0.190 4.530 4.340 0.000 0.000 0.306 82 R C -0.967 175.348 176.300 0.026 0.000 1.271 82 R CA -1.113 55.007 56.100 0.033 0.000 1.022 82 R CB 0.590 30.912 30.300 0.038 0.000 1.054 82 R HN 0.495 nan 8.270 nan 0.000 0.500 83 P HA -0.234 nan 4.420 nan 0.000 0.217 83 P C 0.623 177.932 177.300 0.015 0.000 1.148 83 P CA 0.772 63.881 63.100 0.015 0.000 0.828 83 P CB 0.154 31.860 31.700 0.010 0.000 0.783 84 L N -0.435 120.796 121.223 0.013 0.000 2.316 84 L HA -0.173 4.167 4.340 0.000 0.000 0.248 84 L C 1.623 178.502 176.870 0.014 0.000 1.076 84 L CA 2.550 57.397 54.840 0.012 0.000 0.857 84 L CB -2.107 39.959 42.059 0.012 0.000 0.939 84 L HN 0.152 nan 8.230 nan 0.000 0.419 85 A N 0.000 122.830 122.820 0.017 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.047 52.037 0.018 0.000 0.836 85 A CB 0.000 19.009 19.000 0.015 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486