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 1eqz_1_D DATA FIRST_RESID 14 DATA SEQUENCE GAKRHRKVLR DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE DATA SEQUENCE NVIRDAVTYT EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G C 0.000 174.907 174.900 0.011 0.000 0.946 14 G CA 0.000 45.105 45.100 0.007 0.000 0.502 15 A N 1.537 124.364 122.820 0.010 0.000 2.552 15 A HA 0.880 5.200 4.320 0.000 0.000 0.308 15 A C -0.226 177.364 177.584 0.009 0.000 1.114 15 A CA -0.323 51.724 52.037 0.017 0.000 0.610 15 A CB 0.310 19.324 19.000 0.023 0.000 1.402 15 A HN 1.312 nan 8.150 nan 0.000 0.563 16 K N -0.438 119.974 120.400 0.019 0.000 4.854 16 K HA -0.159 4.161 4.320 0.000 0.000 0.338 16 K C 0.204 176.769 176.600 -0.058 0.000 1.013 16 K CA 1.162 57.451 56.287 0.004 0.000 1.072 16 K CB -0.802 31.700 32.500 0.004 0.000 1.642 16 K HN 0.914 nan 8.250 nan 0.000 0.426 17 R N 0.145 120.562 120.500 -0.137 0.000 1.667 17 R HA -0.120 4.220 4.340 0.000 0.000 0.031 17 R C 0.204 176.123 176.300 -0.634 0.000 0.819 17 R CA 1.292 57.204 56.100 -0.313 0.000 3.436 17 R CB -0.164 30.042 30.300 -0.156 0.000 0.822 17 R HN 0.743 nan 8.270 nan 0.000 0.571 18 H N 0.153 119.224 119.070 0.002 0.000 1.452 18 H HA -0.222 4.334 4.556 0.000 0.000 0.090 18 H C -0.263 175.066 175.328 0.001 0.000 2.899 18 H CA 1.087 57.135 56.048 0.002 0.000 1.901 18 H CB -1.168 28.595 29.762 0.001 0.000 2.257 18 H HN 0.389 nan 8.280 nan 0.000 0.961 19 R N 1.271 121.977 120.500 0.342 0.000 2.652 19 R HA 0.163 4.503 4.340 0.000 0.000 0.272 19 R C 0.719 177.130 176.300 0.184 0.000 1.162 19 R CA 0.278 56.489 56.100 0.184 0.000 1.199 19 R CB 0.371 30.734 30.300 0.106 0.000 1.166 19 R HN 0.750 nan 8.270 nan 0.000 0.597 20 K N -1.382 119.074 120.400 0.092 0.000 4.770 20 K HA -0.202 4.118 4.320 0.000 0.000 0.417 20 K C -0.335 176.286 176.600 0.036 0.000 0.474 20 K CA 1.909 58.234 56.287 0.064 0.000 1.797 20 K CB -1.447 31.105 32.500 0.086 0.000 1.001 20 K HN 0.321 nan 8.250 nan 0.000 0.567 21 V N 0.688 120.615 119.914 0.022 0.000 2.581 21 V HA 0.669 4.789 4.120 0.000 0.000 0.303 21 V C 0.505 176.577 176.094 -0.037 0.000 1.041 21 V CA -0.485 61.800 62.300 -0.025 0.000 0.907 21 V CB 1.619 33.400 31.823 -0.069 0.000 0.994 21 V HN 0.298 nan 8.190 nan 0.000 0.442 22 L N 4.235 125.440 121.223 -0.031 0.000 2.959 22 L HA 0.582 4.922 4.340 0.000 0.000 0.222 22 L C -0.123 176.730 176.870 -0.030 0.000 1.653 22 L CA -0.665 54.159 54.840 -0.027 0.000 2.504 22 L CB 0.158 42.210 42.059 -0.012 0.000 2.343 22 L HN 0.828 nan 8.230 nan 0.000 0.729 23 R N 1.942 122.431 120.500 -0.019 0.000 1.504 23 R HA -0.124 4.216 4.340 0.000 0.000 0.390 23 R C -1.300 174.990 176.300 -0.017 0.000 1.308 23 R CA 0.301 56.391 56.100 -0.017 0.000 1.250 23 R CB -1.790 28.499 30.300 -0.019 0.000 3.548 23 R HN 0.429 nan 8.270 nan 0.000 0.480 24 D N 3.249 123.643 120.400 -0.010 0.000 2.364 24 D HA -0.038 4.602 4.640 0.000 0.000 0.236 24 D C 0.776 177.071 176.300 -0.008 0.000 1.221 24 D CA -0.290 53.705 54.000 -0.008 0.000 0.891 24 D CB 0.415 41.214 40.800 -0.001 0.000 1.190 24 D HN 0.589 nan 8.370 nan 0.000 0.449 25 N N 0.293 118.989 118.700 -0.007 0.000 2.120 25 N HA -0.138 4.602 4.740 0.000 0.000 0.188 25 N C 1.671 177.182 175.510 0.001 0.000 1.024 25 N CA 0.358 53.405 53.050 -0.005 0.000 0.852 25 N CB -0.175 38.310 38.487 -0.003 0.000 1.003 25 N HN 0.391 nan 8.380 nan 0.000 0.424 26 I N 2.104 122.678 120.570 0.007 0.000 2.335 26 I HA -0.194 3.976 4.170 0.000 0.000 0.251 26 I C 1.651 177.775 176.117 0.012 0.000 1.129 26 I CA 1.288 62.596 61.300 0.013 0.000 1.402 26 I CB -0.662 37.348 38.000 0.017 0.000 1.069 26 I HN 0.133 nan 8.210 nan 0.000 0.424 27 Q N -0.168 119.636 119.800 0.006 0.000 2.488 27 Q HA -0.003 4.337 4.340 0.000 0.000 0.211 27 Q C 2.059 178.057 176.000 -0.004 0.000 0.967 27 Q CA 0.912 56.717 55.803 0.003 0.000 0.926 27 Q CB -0.513 28.224 28.738 -0.002 0.000 0.992 27 Q HN 0.561 nan 8.270 nan 0.000 0.506 28 G N 0.538 109.336 108.800 -0.004 0.000 2.471 28 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 28 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 28 G C 0.775 175.673 174.900 -0.003 0.000 1.125 28 G CA -0.083 45.013 45.100 -0.008 0.000 0.775 28 G HN 0.190 nan 8.290 nan 0.000 0.548 29 I N 3.338 123.910 120.570 0.005 0.000 2.311 29 I HA 0.134 4.304 4.170 0.000 0.000 0.297 29 I C 1.006 177.129 176.117 0.010 0.000 1.131 29 I CA -0.481 60.825 61.300 0.011 0.000 1.289 29 I CB -0.801 37.212 38.000 0.021 0.000 1.446 29 I HN -0.008 nan 8.210 nan 0.000 0.524 30 T N 2.004 116.555 114.554 -0.005 0.000 2.882 30 T HA 0.206 4.556 4.350 0.000 0.000 0.287 30 T C 1.246 175.917 174.700 -0.049 0.000 1.014 30 T CA -0.683 61.398 62.100 -0.032 0.000 1.049 30 T CB 1.928 70.771 68.868 -0.042 0.000 1.001 30 T HN 0.643 nan 8.240 nan 0.000 0.525 31 K N 1.433 121.743 120.400 -0.149 0.000 2.034 31 K HA -0.116 4.204 4.320 0.000 0.000 0.214 31 K C -0.885 175.616 176.600 -0.165 0.000 1.051 31 K CA 1.659 57.739 56.287 -0.346 0.000 0.931 31 K CB -1.317 30.786 32.500 -0.662 0.000 0.715 31 K HN 0.436 nan 8.250 nan 0.000 0.446 32 P HA -0.129 nan 4.420 nan 0.000 0.216 32 P C 0.811 178.107 177.300 -0.007 0.000 1.150 32 P CA 1.908 64.978 63.100 -0.052 0.000 0.837 32 P CB -0.023 31.648 31.700 -0.049 0.000 0.786 33 A N -1.096 121.721 122.820 -0.004 0.000 1.929 33 A HA -0.116 4.204 4.320 0.000 0.000 0.216 33 A C 2.138 179.743 177.584 0.035 0.000 1.176 33 A CA 1.172 53.217 52.037 0.012 0.000 0.628 33 A CB -1.462 17.541 19.000 0.006 0.000 0.816 33 A HN 0.109 nan 8.150 nan 0.000 0.444 34 I N -0.994 119.619 120.570 0.071 0.000 2.353 34 I HA -0.190 3.980 4.170 0.000 0.000 0.248 34 I C 2.639 178.831 176.117 0.125 0.000 1.119 34 I CA 1.375 62.743 61.300 0.113 0.000 1.417 34 I CB -0.213 37.919 38.000 0.219 0.000 1.078 34 I HN 0.361 nan 8.210 nan 0.000 0.421 35 R N 1.134 121.730 120.500 0.161 0.000 2.081 35 R HA -0.148 4.192 4.340 0.000 0.000 0.235 35 R C 2.446 178.785 176.300 0.065 0.000 1.131 35 R CA 1.376 57.562 56.100 0.144 0.000 0.960 35 R CB -0.099 30.278 30.300 0.128 0.000 0.856 35 R HN 0.231 nan 8.270 nan 0.000 0.436 36 R N 0.284 120.809 120.500 0.042 0.000 2.073 36 R HA -0.118 4.222 4.340 0.000 0.000 0.234 36 R C 2.435 178.744 176.300 0.014 0.000 1.134 36 R CA 1.732 57.845 56.100 0.022 0.000 0.952 36 R CB -0.461 29.847 30.300 0.013 0.000 0.850 36 R HN 0.263 nan 8.270 nan 0.000 0.433 37 L N 0.171 121.402 121.223 0.013 0.000 1.990 37 L HA -0.241 4.099 4.340 0.000 0.000 0.213 37 L C 2.742 179.609 176.870 -0.006 0.000 1.072 37 L CA 1.530 56.368 54.840 -0.004 0.000 0.755 37 L CB -0.716 41.337 42.059 -0.011 0.000 0.889 37 L HN 0.267 nan 8.230 nan 0.000 0.432 38 A N -0.196 122.626 122.820 0.003 0.000 1.892 38 A HA -0.224 4.096 4.320 0.000 0.000 0.218 38 A C 2.383 179.966 177.584 -0.003 0.000 1.188 38 A CA 1.589 53.623 52.037 -0.005 0.000 0.631 38 A CB -0.490 18.510 19.000 0.000 0.000 0.822 38 A HN 0.293 nan 8.150 nan 0.000 0.447 39 R N -0.758 119.747 120.500 0.007 0.000 2.091 39 R HA -0.136 4.204 4.340 0.000 0.000 0.238 39 R C 2.313 178.612 176.300 -0.001 0.000 1.136 39 R CA 1.687 57.790 56.100 0.005 0.000 0.959 39 R CB -0.669 29.637 30.300 0.010 0.000 0.856 39 R HN 0.653 nan 8.270 nan 0.000 0.437 40 R N 0.192 120.690 120.500 -0.003 0.000 2.120 40 R HA -0.073 4.267 4.340 0.000 0.000 0.234 40 R C 1.995 178.288 176.300 -0.012 0.000 1.123 40 R CA 1.425 57.521 56.100 -0.007 0.000 0.975 40 R CB -0.405 29.890 30.300 -0.009 0.000 0.866 40 R HN 0.310 nan 8.270 nan 0.000 0.446 41 G N -1.220 107.571 108.800 -0.015 0.000 2.848 41 G HA2 0.064 4.024 3.960 0.000 0.000 0.208 41 G HA3 0.064 4.024 3.960 0.000 0.000 0.208 41 G C 0.805 175.696 174.900 -0.016 0.000 1.152 41 G CA 0.415 45.503 45.100 -0.020 0.000 0.789 41 G HN 0.536 nan 8.290 nan 0.000 0.531 42 G N -1.291 107.503 108.800 -0.011 0.000 2.136 42 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 42 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 42 G C 0.213 175.107 174.900 -0.009 0.000 0.989 42 G CA 0.118 45.213 45.100 -0.009 0.000 0.682 42 G HN 0.666 nan 8.290 nan 0.000 0.522 43 V N 0.675 120.583 119.914 -0.010 0.000 2.488 43 V HA 0.375 4.495 4.120 0.000 0.000 0.277 43 V C 1.513 177.604 176.094 -0.004 0.000 1.046 43 V CA 0.902 63.196 62.300 -0.011 0.000 0.986 43 V CB 1.573 33.386 31.823 -0.017 0.000 0.989 43 V HN 0.427 nan 8.190 nan 0.000 0.475 44 K N 4.318 124.716 120.400 -0.004 0.000 2.284 44 K HA 0.210 4.530 4.320 0.000 0.000 0.198 44 K C 0.902 177.505 176.600 0.005 0.000 1.048 44 K CA 0.292 56.580 56.287 0.002 0.000 0.987 44 K CB 0.413 32.913 32.500 0.000 0.000 0.800 44 K HN 0.602 nan 8.250 nan 0.000 0.486 45 R N 0.640 121.140 120.500 0.000 0.000 2.604 45 R HA 0.419 4.759 4.340 0.000 0.000 0.281 45 R C -1.681 174.614 176.300 -0.007 0.000 1.020 45 R CA -0.519 55.584 56.100 0.004 0.000 0.899 45 R CB 1.307 31.608 30.300 0.002 0.000 1.205 45 R HN 0.028 nan 8.270 nan 0.000 0.450 46 I N 2.922 123.494 120.570 0.003 0.000 2.447 46 I HA 0.237 4.407 4.170 0.000 0.000 0.287 46 I C 0.108 176.200 176.117 -0.042 0.000 1.023 46 I CA -0.802 60.473 61.300 -0.041 0.000 1.083 46 I CB 2.099 40.074 38.000 -0.042 0.000 1.245 46 I HN 0.640 nan 8.210 nan 0.000 0.434 47 S N 3.958 119.607 115.700 -0.086 0.000 2.585 47 S HA 0.255 4.725 4.470 0.000 0.000 0.273 47 S C 1.408 175.954 174.600 -0.090 0.000 1.339 47 S CA 0.144 58.310 58.200 -0.058 0.000 1.028 47 S CB 1.530 64.696 63.200 -0.057 0.000 0.906 47 S HN 0.847 nan 8.310 nan 0.000 0.528 48 G N 2.009 110.824 108.800 0.025 0.000 2.469 48 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 48 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 48 G C 1.229 176.163 174.900 0.057 0.000 1.150 48 G CA 0.965 46.140 45.100 0.125 0.000 0.763 48 G HN 0.756 nan 8.290 nan 0.000 0.561 49 L N 0.640 121.852 121.223 -0.017 0.000 2.456 49 L HA 0.001 4.341 4.340 0.000 0.000 0.224 49 L C 2.509 179.308 176.870 -0.119 0.000 1.148 49 L CA -0.165 54.657 54.840 -0.031 0.000 0.825 49 L CB -0.322 41.721 42.059 -0.026 0.000 0.937 49 L HN 0.131 nan 8.230 nan 0.000 0.450 50 I N -0.649 119.749 120.570 -0.286 0.000 2.361 50 I HA -0.274 3.896 4.170 0.000 0.000 0.251 50 I C 2.483 178.369 176.117 -0.387 0.000 1.133 50 I CA 1.648 62.722 61.300 -0.378 0.000 1.413 50 I CB -0.884 36.813 38.000 -0.504 0.000 1.073 50 I HN 0.221 nan 8.210 nan 0.000 0.424 51 Y N 1.226 121.522 120.300 -0.007 0.000 2.128 51 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 51 Y C 2.646 178.542 175.900 -0.006 0.000 1.154 51 Y CA 1.082 59.177 58.100 -0.007 0.000 1.149 51 Y CB -0.830 37.626 38.460 -0.007 0.000 0.976 51 Y HN 0.148 nan 8.280 nan 0.000 0.505 52 E N 0.179 120.442 120.200 0.105 0.000 2.106 52 E HA -0.200 4.150 4.350 0.000 0.000 0.192 52 E C 2.115 178.729 176.600 0.022 0.000 0.984 52 E CA 1.118 57.555 56.400 0.062 0.000 0.806 52 E CB -0.185 29.545 29.700 0.050 0.000 0.750 52 E HN 0.497 nan 8.360 nan 0.000 0.458 53 E N 0.183 120.377 120.200 -0.010 0.000 2.153 53 E HA -0.115 4.236 4.350 0.000 0.000 0.194 53 E C 1.793 178.382 176.600 -0.018 0.000 0.988 53 E CA 1.529 57.916 56.400 -0.021 0.000 0.811 53 E CB -0.056 29.617 29.700 -0.046 0.000 0.746 53 E HN 0.070 nan 8.360 nan 0.000 0.466 54 T N -0.049 114.491 114.554 -0.023 0.000 2.904 54 T HA -0.026 4.324 4.350 0.000 0.000 0.267 54 T C 1.663 176.369 174.700 0.009 0.000 1.059 54 T CA 0.935 63.026 62.100 -0.015 0.000 1.137 54 T CB -0.099 68.760 68.868 -0.015 0.000 0.879 54 T HN 0.169 nan 8.240 nan 0.000 0.467 55 R N 0.519 121.035 120.500 0.026 0.000 2.090 55 R HA 0.030 4.370 4.340 0.000 0.000 0.228 55 R C 2.865 179.183 176.300 0.030 0.000 1.110 55 R CA 1.180 57.299 56.100 0.032 0.000 0.973 55 R CB -0.542 29.782 30.300 0.040 0.000 0.869 55 R HN 0.390 nan 8.270 nan 0.000 0.440 56 G N 0.323 109.138 108.800 0.025 0.000 2.422 56 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 56 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 56 G C 1.432 176.352 174.900 0.034 0.000 1.140 56 G CA 0.292 45.407 45.100 0.026 0.000 0.775 56 G HN 0.098 nan 8.290 nan 0.000 0.545 57 V N 0.520 120.451 119.914 0.028 0.000 2.379 57 V HA -0.070 4.050 4.120 0.000 0.000 0.245 57 V C 2.632 178.769 176.094 0.071 0.000 1.044 57 V CA 1.506 63.830 62.300 0.039 0.000 1.036 57 V CB -0.187 31.642 31.823 0.011 0.000 0.664 57 V HN 0.365 nan 8.190 nan 0.000 0.453 58 L N 0.604 121.855 121.223 0.047 0.000 2.046 58 L HA -0.170 4.170 4.340 0.000 0.000 0.208 58 L C 2.389 179.333 176.870 0.122 0.000 1.077 58 L CA 2.302 57.183 54.840 0.068 0.000 0.747 58 L CB -0.815 41.260 42.059 0.028 0.000 0.896 58 L HN 0.282 nan 8.230 nan 0.000 0.432 59 K N -1.085 119.362 120.400 0.079 0.000 2.032 59 K HA -0.151 4.169 4.320 0.000 0.000 0.209 59 K C 1.890 178.538 176.600 0.080 0.000 1.048 59 K CA 1.937 58.267 56.287 0.071 0.000 0.927 59 K CB -0.192 32.334 32.500 0.044 0.000 0.712 59 K HN 0.276 nan 8.250 nan 0.000 0.441 60 V N 1.016 120.979 119.914 0.082 0.000 2.343 60 V HA -0.232 3.888 4.120 0.000 0.000 0.247 60 V C 2.041 178.192 176.094 0.096 0.000 1.051 60 V CA 1.984 64.326 62.300 0.070 0.000 1.036 60 V CB -0.610 31.250 31.823 0.062 0.000 0.654 60 V HN 0.361 nan 8.190 nan 0.000 0.451 61 F N 0.296 120.243 119.950 -0.005 0.000 2.095 61 F HA -0.209 4.318 4.527 0.000 0.000 0.298 61 F C 2.073 177.870 175.800 -0.005 0.000 1.104 61 F CA 1.813 59.810 58.000 -0.005 0.000 1.232 61 F CB -0.208 38.788 39.000 -0.007 0.000 0.987 61 F HN 0.023 nan 8.300 nan 0.000 0.475 62 L N 0.071 121.411 121.223 0.194 0.000 2.017 62 L HA -0.211 4.129 4.340 0.000 0.000 0.208 62 L C 2.402 179.250 176.870 -0.036 0.000 1.073 62 L CA 1.752 56.635 54.840 0.070 0.000 0.745 62 L CB -0.896 41.230 42.059 0.112 0.000 0.894 62 L HN 0.180 nan 8.230 nan 0.000 0.432 63 E N 0.166 120.357 120.200 -0.015 0.000 2.049 63 E HA -0.253 4.097 4.350 0.000 0.000 0.198 63 E C 1.967 178.521 176.600 -0.078 0.000 1.007 63 E CA 1.540 57.919 56.400 -0.035 0.000 0.809 63 E CB -0.282 29.407 29.700 -0.018 0.000 0.749 63 E HN 0.459 nan 8.360 nan 0.000 0.450 64 N N 0.493 119.124 118.700 -0.114 0.000 2.094 64 N HA -0.145 4.595 4.740 0.000 0.000 0.191 64 N C 1.981 177.382 175.510 -0.183 0.000 1.023 64 N CA 1.115 54.077 53.050 -0.147 0.000 0.857 64 N CB -0.385 37.998 38.487 -0.174 0.000 1.013 64 N HN 0.032 nan 8.380 nan 0.000 0.426 65 V N 1.589 121.336 119.914 -0.277 0.000 2.283 65 V HA -0.108 4.012 4.120 0.000 0.000 0.243 65 V C 2.329 178.359 176.094 -0.107 0.000 1.039 65 V CA 1.081 63.233 62.300 -0.245 0.000 1.016 65 V CB -0.351 31.233 31.823 -0.398 0.000 0.650 65 V HN 0.192 nan 8.190 nan 0.000 0.449 66 I N -0.160 120.360 120.570 -0.084 0.000 2.226 66 I HA -0.244 3.926 4.170 0.000 0.000 0.245 66 I C 2.763 178.865 176.117 -0.027 0.000 1.100 66 I CA 1.669 62.949 61.300 -0.034 0.000 1.374 66 I CB -0.475 37.513 38.000 -0.021 0.000 1.057 66 I HN 0.252 nan 8.210 nan 0.000 0.413 67 R N 1.169 121.642 120.500 -0.046 0.000 2.094 67 R HA -0.246 4.094 4.340 0.000 0.000 0.239 67 R C 1.854 178.119 176.300 -0.058 0.000 1.137 67 R CA 2.450 58.522 56.100 -0.047 0.000 0.943 67 R CB -0.285 29.981 30.300 -0.056 0.000 0.850 67 R HN 0.272 nan 8.270 nan 0.000 0.433 68 D N -0.007 120.352 120.400 -0.069 0.000 2.117 68 D HA -0.097 4.543 4.640 0.000 0.000 0.197 68 D C 1.744 178.030 176.300 -0.023 0.000 0.987 68 D CA 1.522 55.462 54.000 -0.101 0.000 0.829 68 D CB -0.273 40.487 40.800 -0.066 0.000 0.961 68 D HN 0.428 nan 8.370 nan 0.000 0.460 69 A N 0.363 123.235 122.820 0.086 0.000 1.902 69 A HA -0.137 4.183 4.320 0.000 0.000 0.217 69 A C 2.459 180.134 177.584 0.152 0.000 1.181 69 A CA 1.211 53.368 52.037 0.199 0.000 0.623 69 A CB -0.711 18.356 19.000 0.112 0.000 0.818 69 A HN 0.157 nan 8.150 nan 0.000 0.443 70 V N -0.229 119.722 119.914 0.061 0.000 2.515 70 V HA -0.197 3.923 4.120 0.000 0.000 0.250 70 V C 2.659 178.772 176.094 0.032 0.000 1.058 70 V CA 2.315 64.643 62.300 0.047 0.000 1.064 70 V CB -1.175 30.659 31.823 0.018 0.000 0.675 70 V HN 0.603 nan 8.190 nan 0.000 0.461 71 T N -0.853 113.679 114.554 -0.035 0.000 2.788 71 T HA -0.182 4.168 4.350 0.000 0.000 0.268 71 T C 1.759 176.432 174.700 -0.046 0.000 1.044 71 T CA 1.630 63.674 62.100 -0.093 0.000 1.139 71 T CB -0.330 68.408 68.868 -0.217 0.000 0.867 71 T HN 0.469 nan 8.240 nan 0.000 0.454 72 Y N 1.811 122.143 120.300 0.052 0.000 2.242 72 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 72 Y C 2.917 178.882 175.900 0.110 0.000 1.137 72 Y CA 0.724 58.872 58.100 0.080 0.000 1.181 72 Y CB -1.211 37.309 38.460 0.099 0.000 0.989 72 Y HN 0.181 nan 8.280 nan 0.000 0.527 73 T N -0.180 114.517 114.554 0.237 0.000 2.622 73 T HA -0.204 4.146 4.350 0.000 0.000 0.266 73 T C 1.694 176.466 174.700 0.119 0.000 1.047 73 T CA 1.800 63.993 62.100 0.154 0.000 1.159 73 T CB -0.335 68.596 68.868 0.103 0.000 0.863 73 T HN 0.398 nan 8.240 nan 0.000 0.422 74 E N 0.057 120.313 120.200 0.094 0.000 2.118 74 E HA -0.222 4.128 4.350 0.000 0.000 0.195 74 E C 2.124 178.765 176.600 0.068 0.000 0.992 74 E CA 1.319 57.755 56.400 0.061 0.000 0.804 74 E CB -0.251 29.474 29.700 0.042 0.000 0.741 74 E HN 0.610 nan 8.360 nan 0.000 0.458 75 H N 0.210 119.303 119.070 0.039 0.000 2.421 75 H HA 0.011 4.567 4.556 -0.000 0.000 0.298 75 H C 1.583 176.941 175.328 0.050 0.000 1.087 75 H CA 1.466 57.537 56.048 0.039 0.000 1.330 75 H CB 0.108 29.899 29.762 0.049 0.000 1.388 75 H HN 0.127 nan 8.280 nan 0.000 0.526 76 A N 0.090 122.969 122.820 0.098 0.000 2.251 76 A HA 0.136 4.456 4.320 0.000 0.000 0.209 76 A C 0.682 178.270 177.584 0.005 0.000 1.187 76 A CA 0.283 52.354 52.037 0.058 0.000 0.823 76 A CB -0.190 18.886 19.000 0.126 0.000 0.846 76 A HN 0.517 nan 8.150 nan 0.000 0.486 77 K N -0.639 119.754 120.400 -0.012 0.000 3.071 77 K HA -0.190 4.130 4.320 0.000 0.000 0.265 77 K C -0.174 176.431 176.600 0.009 0.000 1.060 77 K CA 0.886 57.164 56.287 -0.014 0.000 0.767 77 K CB -1.243 31.233 32.500 -0.039 0.000 1.241 77 K HN 0.656 nan 8.250 nan 0.000 0.486 78 R N 0.173 120.690 120.500 0.029 0.000 2.782 78 R HA 0.341 4.681 4.340 0.000 0.000 0.258 78 R C 0.861 177.178 176.300 0.029 0.000 1.055 78 R CA -0.973 55.146 56.100 0.031 0.000 1.065 78 R CB 0.644 30.970 30.300 0.043 0.000 1.172 78 R HN -0.086 nan 8.270 nan 0.000 0.510 79 K N 0.296 120.712 120.400 0.025 0.000 2.358 79 K HA 0.154 4.474 4.320 0.000 0.000 0.200 79 K C -0.258 176.357 176.600 0.026 0.000 1.030 79 K CA 0.380 56.680 56.287 0.022 0.000 1.097 79 K CB 1.199 33.709 32.500 0.017 0.000 0.862 79 K HN 0.482 nan 8.250 nan 0.000 0.534 80 T N 1.815 116.388 114.554 0.031 0.000 2.833 80 T HA 0.264 4.614 4.350 0.000 0.000 0.297 80 T C -0.093 174.630 174.700 0.039 0.000 1.015 80 T CA -0.514 61.605 62.100 0.031 0.000 0.963 80 T CB 2.227 71.112 68.868 0.028 0.000 0.955 80 T HN -0.260 nan 8.240 nan 0.000 0.449 81 V N 5.048 124.984 119.914 0.037 0.000 2.540 81 V HA 0.215 4.335 4.120 0.000 0.000 0.297 81 V C 1.236 177.350 176.094 0.034 0.000 1.024 81 V CA -0.146 62.180 62.300 0.043 0.000 1.105 81 V CB -0.044 31.799 31.823 0.034 0.000 0.938 81 V HN 1.055 nan 8.190 nan 0.000 0.482 82 T N 2.238 116.815 114.554 0.039 0.000 2.943 82 T HA 0.634 4.984 4.350 0.000 0.000 0.284 82 T C 1.264 175.960 174.700 -0.006 0.000 1.015 82 T CA -0.149 61.964 62.100 0.021 0.000 1.042 82 T CB 1.863 70.746 68.868 0.024 0.000 1.055 82 T HN 0.710 nan 8.240 nan 0.000 0.500 83 A N 2.060 124.874 122.820 -0.010 0.000 1.903 83 A HA -0.120 4.200 4.320 0.000 0.000 0.219 83 A C 2.344 179.865 177.584 -0.104 0.000 1.191 83 A CA 1.751 53.769 52.037 -0.031 0.000 0.638 83 A CB -0.957 18.080 19.000 0.061 0.000 0.823 83 A HN 0.789 nan 8.150 nan 0.000 0.451 84 M N -0.112 119.400 119.600 -0.147 0.000 2.149 84 M HA -0.139 4.341 4.480 0.000 0.000 0.261 84 M C 1.463 177.539 176.300 -0.374 0.000 1.064 84 M CA 1.440 56.512 55.300 -0.381 0.000 1.102 84 M CB -1.579 30.826 32.600 -0.326 0.000 1.369 84 M HN 0.385 nan 8.290 nan 0.000 0.408 85 D N -0.081 120.272 120.400 -0.080 0.000 2.117 85 D HA -0.105 4.535 4.640 0.000 0.000 0.197 85 D C 2.259 178.596 176.300 0.061 0.000 0.987 85 D CA 1.082 55.123 54.000 0.068 0.000 0.829 85 D CB -0.210 40.675 40.800 0.142 0.000 0.961 85 D HN 0.178 nan 8.370 nan 0.000 0.460 86 V N 0.608 120.513 119.914 -0.015 0.000 2.358 86 V HA -0.176 3.944 4.120 0.000 0.000 0.246 86 V C 2.657 178.725 176.094 -0.042 0.000 1.047 86 V CA 0.901 63.188 62.300 -0.022 0.000 1.035 86 V CB -0.369 31.409 31.823 -0.076 0.000 0.658 86 V HN 0.050 nan 8.190 nan 0.000 0.452 87 V N -0.917 118.921 119.914 -0.127 0.000 2.407 87 V HA -0.261 3.859 4.120 0.000 0.000 0.248 87 V C 2.226 178.285 176.094 -0.057 0.000 1.055 87 V CA 1.995 64.219 62.300 -0.127 0.000 1.049 87 V CB -0.763 30.920 31.823 -0.234 0.000 0.662 87 V HN 0.556 nan 8.190 nan 0.000 0.455 88 Y N 0.223 120.466 120.300 -0.095 0.000 2.395 88 Y HA 0.113 4.663 4.550 0.000 0.000 0.293 88 Y C 2.380 178.303 175.900 0.039 0.000 1.123 88 Y CA 0.495 58.501 58.100 -0.156 0.000 1.227 88 Y CB -0.966 37.144 38.460 -0.584 0.000 1.012 88 Y HN 0.187 nan 8.280 nan 0.000 0.552 89 A N 0.080 123.060 122.820 0.268 0.000 1.872 89 A HA -0.075 4.245 4.320 0.000 0.000 0.214 89 A C 2.208 179.860 177.584 0.112 0.000 1.187 89 A CA 1.100 53.297 52.037 0.267 0.000 0.614 89 A CB -1.046 18.068 19.000 0.191 0.000 0.826 89 A HN 0.401 nan 8.150 nan 0.000 0.442 90 L N -0.440 120.817 121.223 0.058 0.000 2.043 90 L HA -0.260 4.080 4.340 0.000 0.000 0.212 90 L C 2.616 179.522 176.870 0.060 0.000 1.075 90 L CA 2.091 56.949 54.840 0.030 0.000 0.752 90 L CB -0.394 41.685 42.059 0.034 0.000 0.891 90 L HN 0.442 nan 8.230 nan 0.000 0.432 91 K N -0.039 120.418 120.400 0.095 0.000 2.097 91 K HA -0.174 4.146 4.320 0.000 0.000 0.206 91 K C 2.306 178.959 176.600 0.088 0.000 1.049 91 K CA 1.201 57.549 56.287 0.101 0.000 0.933 91 K CB 0.021 32.604 32.500 0.139 0.000 0.717 91 K HN 0.163 nan 8.250 nan 0.000 0.442 92 R N -0.068 120.495 120.500 0.105 0.000 2.096 92 R HA -0.073 4.267 4.340 0.000 0.000 0.235 92 R C 1.712 178.033 176.300 0.035 0.000 1.127 92 R CA 1.080 57.227 56.100 0.079 0.000 0.968 92 R CB -0.013 30.346 30.300 0.098 0.000 0.861 92 R HN 0.279 nan 8.270 nan 0.000 0.440 93 Q N -0.354 119.457 119.800 0.018 0.000 2.373 93 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 93 Q C 0.585 176.594 176.000 0.014 0.000 0.942 93 Q CA 0.588 56.383 55.803 -0.013 0.000 0.953 93 Q CB 0.761 29.451 28.738 -0.080 0.000 1.022 93 Q HN 0.538 nan 8.270 nan 0.000 0.502 94 G N 2.070 110.888 108.800 0.030 0.000 2.273 94 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 94 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 94 G C 0.211 175.139 174.900 0.046 0.000 1.047 94 G CA 0.053 45.175 45.100 0.036 0.000 0.869 94 G HN 0.228 nan 8.290 nan 0.000 0.502 95 R N 0.244 120.776 120.500 0.054 0.000 2.711 95 R HA 0.159 4.499 4.340 0.000 0.000 0.350 95 R C 0.355 176.688 176.300 0.055 0.000 1.146 95 R CA -0.208 55.937 56.100 0.075 0.000 1.190 95 R CB 0.202 30.588 30.300 0.143 0.000 1.312 95 R HN 0.287 nan 8.270 nan 0.000 0.635 96 T N 2.047 116.620 114.554 0.032 0.000 2.849 96 T HA -0.038 4.312 4.350 0.000 0.000 0.289 96 T C 0.048 174.746 174.700 -0.004 0.000 1.010 96 T CA 0.669 62.789 62.100 0.033 0.000 1.161 96 T CB 0.270 69.148 68.868 0.016 0.000 0.989 96 T HN 0.123 nan 8.240 nan 0.000 0.523 97 L N 5.471 126.738 121.223 0.073 0.000 2.356 97 L HA 0.542 4.882 4.340 0.000 0.000 0.277 97 L C -1.399 175.643 176.870 0.287 0.000 0.996 97 L CA -0.771 54.133 54.840 0.108 0.000 0.822 97 L CB 0.921 43.041 42.059 0.102 0.000 1.256 97 L HN 0.438 nan 8.230 nan 0.000 0.413 98 Y N 3.486 123.848 120.300 0.103 0.000 2.376 98 Y HA 0.645 5.195 4.550 0.000 0.000 0.325 98 Y C 1.310 177.281 175.900 0.117 0.000 1.199 98 Y CA -1.005 57.146 58.100 0.084 0.000 1.206 98 Y CB 1.827 40.314 38.460 0.045 0.000 1.229 98 Y HN 0.761 nan 8.280 nan 0.000 0.480 99 G N 0.827 109.731 108.800 0.173 0.000 2.184 99 G HA2 -0.246 3.714 3.960 0.000 0.000 0.206 99 G HA3 -0.246 3.714 3.960 0.000 0.000 0.206 99 G C -0.054 174.672 174.900 -0.291 0.000 0.995 99 G CA -0.332 44.731 45.100 -0.062 0.000 0.651 99 G HN 0.466 nan 8.290 nan 0.000 0.511 100 F N 1.563 121.512 119.950 -0.003 0.000 2.835 100 F HA 0.537 5.064 4.527 -0.000 0.000 0.342 100 F C 1.170 176.930 175.800 -0.067 0.000 1.202 100 F CA 0.520 58.502 58.000 -0.029 0.000 1.240 100 F CB 1.224 40.209 39.000 -0.023 0.000 1.005 100 F HN 0.903 nan 8.300 nan 0.000 0.507 101 G N -0.289 108.527 108.800 0.027 0.000 2.663 101 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 101 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 101 G C -0.067 174.796 174.900 -0.061 0.000 1.288 101 G CA -0.364 44.718 45.100 -0.030 0.000 0.836 101 G HN 1.212 nan 8.290 nan 0.000 0.584 102 G N 0.000 108.751 108.800 -0.081 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925