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 3lel_1_L DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.306 176.300 0.010 0.000 2.045 24 D CA 0.000 54.005 54.000 0.008 0.000 0.868 24 D CB 0.000 40.804 40.800 0.006 0.000 0.688 25 N N -0.467 118.239 118.700 0.009 0.000 2.568 25 N HA -0.321 4.419 4.740 0.000 0.000 0.218 25 N C 1.567 177.085 175.510 0.013 0.000 0.244 25 N CA 1.845 54.901 53.050 0.010 0.000 4.081 25 N CB -1.249 37.245 38.487 0.011 0.000 0.872 25 N HN 0.500 nan 8.380 nan 0.000 0.235 26 I N 3.076 123.656 120.570 0.017 0.000 2.229 26 I HA -0.276 3.894 4.170 0.000 0.000 0.250 26 I C 2.249 178.379 176.117 0.020 0.000 1.096 26 I CA 1.964 63.277 61.300 0.022 0.000 1.358 26 I CB -0.204 37.811 38.000 0.025 0.000 1.047 26 I HN 0.296 nan 8.210 nan 0.000 0.422 27 Q N 0.046 119.855 119.800 0.015 0.000 2.436 27 Q HA 0.023 4.363 4.340 0.000 0.000 0.209 27 Q C 2.179 178.181 176.000 0.004 0.000 0.965 27 Q CA 1.006 56.815 55.803 0.010 0.000 0.910 27 Q CB -0.550 28.191 28.738 0.006 0.000 0.980 27 Q HN 0.693 nan 8.270 nan 0.000 0.491 28 G N 1.068 109.871 108.800 0.006 0.000 2.422 28 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 28 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 28 G C 0.880 175.782 174.900 0.004 0.000 1.140 28 G CA -0.064 45.037 45.100 0.003 0.000 0.775 28 G HN 0.218 nan 8.290 nan 0.000 0.545 29 I N 3.581 124.158 120.570 0.011 0.000 2.453 29 I HA 0.099 4.269 4.170 0.000 0.000 0.300 29 I C 1.055 177.181 176.117 0.015 0.000 1.159 29 I CA -0.283 61.028 61.300 0.017 0.000 1.379 29 I CB -1.311 36.705 38.000 0.028 0.000 1.460 29 I HN 0.013 nan 8.210 nan 0.000 0.601 30 T N 2.004 116.557 114.554 -0.003 0.000 2.849 30 T HA 0.199 4.549 4.350 0.000 0.000 0.284 30 T C 1.261 175.923 174.700 -0.064 0.000 1.004 30 T CA -0.734 61.344 62.100 -0.037 0.000 1.021 30 T CB 1.985 70.823 68.868 -0.049 0.000 1.013 30 T HN 0.598 nan 8.240 nan 0.000 0.527 31 K N 1.152 121.432 120.400 -0.201 0.000 2.034 31 K HA -0.124 4.196 4.320 0.000 0.000 0.214 31 K C -0.655 175.784 176.600 -0.267 0.000 1.051 31 K CA 1.766 57.740 56.287 -0.522 0.000 0.931 31 K CB -1.245 30.794 32.500 -0.767 0.000 0.715 31 K HN 0.515 nan 8.250 nan 0.000 0.446 32 P HA -0.101 nan 4.420 nan 0.000 0.219 32 P C 1.094 178.397 177.300 0.005 0.000 1.150 32 P CA 1.701 64.767 63.100 -0.055 0.000 0.814 32 P CB -0.086 31.583 31.700 -0.051 0.000 0.787 33 A N 0.625 123.447 122.820 0.003 0.000 1.835 33 A HA -0.174 4.146 4.320 0.000 0.000 0.215 33 A C 2.372 179.989 177.584 0.054 0.000 1.199 33 A CA 1.728 53.778 52.037 0.022 0.000 0.615 33 A CB -1.676 17.332 19.000 0.014 0.000 0.838 33 A HN 0.093 nan 8.150 nan 0.000 0.444 34 I N -0.601 120.026 120.570 0.095 0.000 2.194 34 I HA -0.320 3.850 4.170 0.000 0.000 0.246 34 I C 2.709 178.903 176.117 0.128 0.000 1.093 34 I CA 1.893 63.269 61.300 0.126 0.000 1.355 34 I CB -0.359 37.775 38.000 0.224 0.000 1.046 34 I HN 0.428 nan 8.210 nan 0.000 0.413 35 R N 1.284 121.904 120.500 0.199 0.000 2.127 35 R HA -0.189 4.151 4.340 0.000 0.000 0.238 35 R C 2.370 178.713 176.300 0.073 0.000 1.134 35 R CA 1.473 57.671 56.100 0.164 0.000 0.975 35 R CB -0.131 30.285 30.300 0.193 0.000 0.865 35 R HN 0.334 nan 8.270 nan 0.000 0.447 36 R N 0.137 120.668 120.500 0.052 0.000 2.092 36 R HA -0.057 4.283 4.340 0.000 0.000 0.231 36 R C 2.425 178.734 176.300 0.016 0.000 1.119 36 R CA 1.376 57.492 56.100 0.027 0.000 0.970 36 R CB -0.289 30.022 30.300 0.020 0.000 0.864 36 R HN 0.252 nan 8.270 nan 0.000 0.440 37 L N 0.165 121.396 121.223 0.014 0.000 2.017 37 L HA -0.166 4.174 4.340 0.000 0.000 0.208 37 L C 2.723 179.587 176.870 -0.010 0.000 1.073 37 L CA 1.381 56.218 54.840 -0.004 0.000 0.745 37 L CB -0.672 41.379 42.059 -0.014 0.000 0.894 37 L HN 0.220 nan 8.230 nan 0.000 0.432 38 A N -0.258 122.559 122.820 -0.005 0.000 1.908 38 A HA -0.213 4.107 4.320 0.000 0.000 0.218 38 A C 2.393 179.972 177.584 -0.009 0.000 1.181 38 A CA 1.450 53.477 52.037 -0.016 0.000 0.627 38 A CB -0.432 18.556 19.000 -0.020 0.000 0.818 38 A HN 0.239 nan 8.150 nan 0.000 0.445 39 R N -0.520 119.982 120.500 0.003 0.000 2.083 39 R HA -0.135 4.205 4.340 0.000 0.000 0.237 39 R C 2.320 178.618 176.300 -0.003 0.000 1.137 39 R CA 1.821 57.923 56.100 0.003 0.000 0.951 39 R CB -0.853 29.453 30.300 0.010 0.000 0.851 39 R HN 0.716 nan 8.270 nan 0.000 0.434 40 R N 0.029 120.526 120.500 -0.005 0.000 2.120 40 R HA -0.072 4.268 4.340 0.000 0.000 0.234 40 R C 1.891 178.183 176.300 -0.013 0.000 1.123 40 R CA 1.611 57.706 56.100 -0.008 0.000 0.975 40 R CB -0.514 29.780 30.300 -0.009 0.000 0.866 40 R HN 0.300 nan 8.270 nan 0.000 0.446 41 G N -1.047 107.743 108.800 -0.017 0.000 2.776 41 G HA2 0.070 4.030 3.960 0.000 0.000 0.209 41 G HA3 0.070 4.030 3.960 0.000 0.000 0.209 41 G C 0.842 175.731 174.900 -0.018 0.000 1.145 41 G CA 0.400 45.487 45.100 -0.021 0.000 0.791 41 G HN 0.577 nan 8.290 nan 0.000 0.530 42 G N -1.346 107.446 108.800 -0.014 0.000 2.148 42 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 42 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 42 G C 0.256 175.149 174.900 -0.012 0.000 0.981 42 G CA 0.147 45.240 45.100 -0.011 0.000 0.670 42 G HN 0.663 nan 8.290 nan 0.000 0.528 43 V N 0.844 120.749 119.914 -0.015 0.000 2.488 43 V HA 0.334 4.454 4.120 0.000 0.000 0.277 43 V C 1.588 177.675 176.094 -0.010 0.000 1.046 43 V CA 0.908 63.198 62.300 -0.017 0.000 0.986 43 V CB 1.577 33.384 31.823 -0.027 0.000 0.989 43 V HN 0.418 nan 8.190 nan 0.000 0.475 44 K N 4.312 124.706 120.400 -0.009 0.000 2.166 44 K HA 0.172 4.492 4.320 0.000 0.000 0.201 44 K C 0.959 177.560 176.600 0.000 0.000 1.052 44 K CA 0.474 56.759 56.287 -0.003 0.000 0.969 44 K CB 0.362 32.860 32.500 -0.003 0.000 0.761 44 K HN 0.569 nan 8.250 nan 0.000 0.459 45 R N 0.611 121.108 120.500 -0.006 0.000 2.628 45 R HA 0.421 4.761 4.340 0.000 0.000 0.288 45 R C -1.521 174.769 176.300 -0.018 0.000 0.980 45 R CA -0.493 55.606 56.100 -0.003 0.000 0.891 45 R CB 1.432 31.730 30.300 -0.003 0.000 1.188 45 R HN 0.040 nan 8.270 nan 0.000 0.450 46 I N 2.794 123.357 120.570 -0.012 0.000 2.448 46 I HA 0.158 4.328 4.170 0.000 0.000 0.281 46 I C 0.151 176.239 176.117 -0.049 0.000 1.027 46 I CA -0.672 60.593 61.300 -0.058 0.000 1.111 46 I CB 1.911 39.863 38.000 -0.079 0.000 1.236 46 I HN 0.576 nan 8.210 nan 0.000 0.452 47 S N 4.193 119.851 115.700 -0.070 0.000 2.558 47 S HA 0.021 4.491 4.470 0.000 0.000 0.293 47 S C 1.609 176.178 174.600 -0.051 0.000 1.292 47 S CA 0.491 58.663 58.200 -0.048 0.000 1.063 47 S CB 1.073 64.241 63.200 -0.054 0.000 0.831 47 S HN 0.856 nan 8.310 nan 0.000 0.499 48 G N 3.809 112.630 108.800 0.034 0.000 2.505 48 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 48 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 48 G C 1.159 176.114 174.900 0.091 0.000 1.145 48 G CA 0.972 46.144 45.100 0.119 0.000 0.761 48 G HN 0.737 nan 8.290 nan 0.000 0.571 49 L N 0.800 122.030 121.223 0.012 0.000 2.622 49 L HA 0.098 4.438 4.340 0.000 0.000 0.233 49 L C 2.261 179.095 176.870 -0.060 0.000 1.156 49 L CA -0.218 54.622 54.840 0.000 0.000 0.866 49 L CB -0.030 42.026 42.059 -0.004 0.000 0.980 49 L HN 0.133 nan 8.230 nan 0.000 0.448 50 I N -1.209 119.242 120.570 -0.198 0.000 2.193 50 I HA -0.270 3.900 4.170 0.000 0.000 0.240 50 I C 2.275 178.238 176.117 -0.257 0.000 1.084 50 I CA 1.639 62.754 61.300 -0.307 0.000 1.365 50 I CB -1.082 36.605 38.000 -0.521 0.000 1.064 50 I HN 0.231 nan 8.210 nan 0.000 0.410 51 Y N 1.391 121.688 120.300 -0.004 0.000 2.165 51 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 51 Y C 2.653 178.552 175.900 -0.002 0.000 1.155 51 Y CA 1.110 59.208 58.100 -0.004 0.000 1.164 51 Y CB -0.787 37.671 38.460 -0.003 0.000 0.978 51 Y HN 0.179 nan 8.280 nan 0.000 0.513 52 E N 0.302 120.586 120.200 0.141 0.000 2.051 52 E HA -0.227 4.123 4.350 0.000 0.000 0.192 52 E C 2.164 178.788 176.600 0.040 0.000 0.991 52 E CA 1.381 57.828 56.400 0.078 0.000 0.799 52 E CB -0.299 29.438 29.700 0.062 0.000 0.748 52 E HN 0.467 nan 8.360 nan 0.000 0.449 53 E N 0.249 120.456 120.200 0.011 0.000 2.118 53 E HA -0.132 4.218 4.350 0.000 0.000 0.195 53 E C 1.910 178.507 176.600 -0.005 0.000 0.992 53 E CA 1.904 58.300 56.400 -0.006 0.000 0.804 53 E CB -0.198 29.483 29.700 -0.031 0.000 0.741 53 E HN 0.162 nan 8.360 nan 0.000 0.458 54 T N 0.082 114.629 114.554 -0.011 0.000 2.770 54 T HA -0.047 4.303 4.350 0.000 0.000 0.263 54 T C 1.836 176.548 174.700 0.020 0.000 1.039 54 T CA 1.144 63.240 62.100 -0.007 0.000 1.142 54 T CB -0.217 68.643 68.868 -0.013 0.000 0.868 54 T HN 0.157 nan 8.240 nan 0.000 0.435 55 R N 0.726 121.251 120.500 0.041 0.000 2.103 55 R HA -0.088 4.252 4.340 0.000 0.000 0.242 55 R C 2.835 179.158 176.300 0.039 0.000 1.142 55 R CA 1.440 57.567 56.100 0.045 0.000 0.960 55 R CB -0.952 29.380 30.300 0.054 0.000 0.858 55 R HN 0.477 nan 8.270 nan 0.000 0.439 56 G N 0.766 109.586 108.800 0.033 0.000 2.545 56 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 56 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 56 G C 1.478 176.402 174.900 0.040 0.000 1.218 56 G CA 1.274 46.393 45.100 0.032 0.000 0.787 56 G HN 0.168 nan 8.290 nan 0.000 0.571 57 V N 1.037 120.972 119.914 0.035 0.000 2.324 57 V HA -0.191 3.929 4.120 0.000 0.000 0.250 57 V C 2.735 178.879 176.094 0.083 0.000 1.060 57 V CA 1.890 64.218 62.300 0.047 0.000 1.042 57 V CB -0.653 31.181 31.823 0.018 0.000 0.650 57 V HN 0.382 nan 8.190 nan 0.000 0.450 58 L N 0.387 121.646 121.223 0.061 0.000 2.056 58 L HA -0.135 4.205 4.340 0.000 0.000 0.207 58 L C 2.373 179.331 176.870 0.147 0.000 1.078 58 L CA 2.246 57.139 54.840 0.088 0.000 0.749 58 L CB -0.816 41.264 42.059 0.035 0.000 0.901 58 L HN 0.252 nan 8.230 nan 0.000 0.433 59 K N -0.949 119.507 120.400 0.094 0.000 2.057 59 K HA -0.119 4.201 4.320 0.000 0.000 0.207 59 K C 1.838 178.488 176.600 0.083 0.000 1.049 59 K CA 1.731 58.066 56.287 0.079 0.000 0.931 59 K CB -0.102 32.428 32.500 0.051 0.000 0.714 59 K HN 0.320 nan 8.250 nan 0.000 0.440 60 V N 0.954 120.922 119.914 0.089 0.000 2.407 60 V HA -0.221 3.899 4.120 0.000 0.000 0.248 60 V C 1.981 178.135 176.094 0.099 0.000 1.055 60 V CA 1.798 64.145 62.300 0.077 0.000 1.049 60 V CB -0.621 31.245 31.823 0.071 0.000 0.662 60 V HN 0.315 nan 8.190 nan 0.000 0.455 61 F N 0.354 120.307 119.950 0.005 0.000 2.060 61 F HA -0.128 4.399 4.527 -0.000 0.000 0.295 61 F C 2.104 177.907 175.800 0.006 0.000 1.120 61 F CA 1.731 59.734 58.000 0.006 0.000 1.205 61 F CB -0.227 38.776 39.000 0.005 0.000 0.986 61 F HN -0.019 nan 8.300 nan 0.000 0.470 62 L N 0.064 121.388 121.223 0.169 0.000 2.083 62 L HA -0.209 4.131 4.340 0.000 0.000 0.209 62 L C 2.386 179.231 176.870 -0.042 0.000 1.083 62 L CA 1.517 56.387 54.840 0.051 0.000 0.752 62 L CB -0.731 41.401 42.059 0.123 0.000 0.899 62 L HN 0.221 nan 8.230 nan 0.000 0.433 63 E N 0.088 120.278 120.200 -0.016 0.000 2.065 63 E HA -0.270 4.080 4.350 0.000 0.000 0.201 63 E C 1.946 178.506 176.600 -0.068 0.000 1.016 63 E CA 1.772 58.154 56.400 -0.030 0.000 0.818 63 E CB -0.039 29.655 29.700 -0.010 0.000 0.749 63 E HN 0.483 nan 8.360 nan 0.000 0.453 64 N N 0.045 118.677 118.700 -0.112 0.000 2.043 64 N HA -0.149 4.591 4.740 0.000 0.000 0.193 64 N C 2.004 177.421 175.510 -0.155 0.000 1.037 64 N CA 1.348 54.315 53.050 -0.138 0.000 0.851 64 N CB -0.654 37.725 38.487 -0.181 0.000 1.027 64 N HN 0.037 nan 8.380 nan 0.000 0.422 65 V N 1.910 121.679 119.914 -0.242 0.000 2.237 65 V HA -0.178 3.942 4.120 0.000 0.000 0.245 65 V C 2.380 178.423 176.094 -0.085 0.000 1.046 65 V CA 1.345 63.528 62.300 -0.195 0.000 1.007 65 V CB -0.603 31.049 31.823 -0.284 0.000 0.638 65 V HN 0.182 nan 8.190 nan 0.000 0.445 66 I N -0.229 120.299 120.570 -0.070 0.000 2.208 66 I HA -0.286 3.884 4.170 0.000 0.000 0.245 66 I C 2.746 178.851 176.117 -0.021 0.000 1.097 66 I CA 1.916 63.199 61.300 -0.028 0.000 1.363 66 I CB -0.482 37.507 38.000 -0.018 0.000 1.051 66 I HN 0.251 nan 8.210 nan 0.000 0.413 67 R N 1.134 121.612 120.500 -0.037 0.000 2.122 67 R HA -0.273 4.067 4.340 0.000 0.000 0.236 67 R C 1.872 178.147 176.300 -0.042 0.000 1.129 67 R CA 2.689 58.766 56.100 -0.038 0.000 0.925 67 R CB -0.368 29.903 30.300 -0.048 0.000 0.850 67 R HN 0.262 nan 8.270 nan 0.000 0.431 68 D N -0.204 120.167 120.400 -0.049 0.000 2.144 68 D HA -0.075 4.565 4.640 0.000 0.000 0.199 68 D C 1.724 178.037 176.300 0.022 0.000 0.984 68 D CA 1.420 55.381 54.000 -0.065 0.000 0.834 68 D CB -0.214 40.566 40.800 -0.034 0.000 0.955 68 D HN 0.457 nan 8.370 nan 0.000 0.465 69 A N 0.281 123.152 122.820 0.085 0.000 1.851 69 A HA -0.176 4.144 4.320 0.000 0.000 0.216 69 A C 2.464 180.130 177.584 0.137 0.000 1.195 69 A CA 1.489 53.621 52.037 0.158 0.000 0.622 69 A CB -0.960 18.083 19.000 0.072 0.000 0.831 69 A HN 0.144 nan 8.150 nan 0.000 0.444 70 V N 0.071 120.019 119.914 0.058 0.000 2.332 70 V HA -0.256 3.864 4.120 0.000 0.000 0.248 70 V C 2.757 178.874 176.094 0.038 0.000 1.055 70 V CA 2.504 64.831 62.300 0.044 0.000 1.038 70 V CB -1.327 30.506 31.823 0.017 0.000 0.651 70 V HN 0.663 nan 8.190 nan 0.000 0.450 71 T N -1.025 113.519 114.554 -0.016 0.000 2.699 71 T HA -0.269 4.081 4.350 0.000 0.000 0.268 71 T C 1.708 176.378 174.700 -0.049 0.000 1.036 71 T CA 2.084 64.140 62.100 -0.074 0.000 1.147 71 T CB -0.449 68.306 68.868 -0.188 0.000 0.862 71 T HN 0.539 nan 8.240 nan 0.000 0.446 72 Y N 1.714 122.044 120.300 0.050 0.000 2.242 72 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 72 Y C 3.039 178.998 175.900 0.099 0.000 1.137 72 Y CA 1.162 59.303 58.100 0.068 0.000 1.181 72 Y CB -0.663 37.854 38.460 0.095 0.000 0.989 72 Y HN 0.249 nan 8.280 nan 0.000 0.527 73 T N -0.609 114.081 114.554 0.227 0.000 2.674 73 T HA -0.213 4.137 4.350 0.000 0.000 0.265 73 T C 1.546 176.322 174.700 0.126 0.000 1.039 73 T CA 1.612 63.803 62.100 0.151 0.000 1.150 73 T CB -0.417 68.510 68.868 0.098 0.000 0.864 73 T HN 0.360 nan 8.240 nan 0.000 0.427 74 E N 0.030 120.289 120.200 0.099 0.000 2.160 74 E HA -0.211 4.139 4.350 0.000 0.000 0.195 74 E C 2.092 178.740 176.600 0.080 0.000 0.991 74 E CA 1.158 57.598 56.400 0.067 0.000 0.810 74 E CB -0.180 29.544 29.700 0.040 0.000 0.742 74 E HN 0.655 nan 8.360 nan 0.000 0.466 75 H N -0.259 118.834 119.070 0.039 0.000 2.357 75 H HA 0.022 4.578 4.556 0.000 0.000 0.301 75 H C 1.693 177.051 175.328 0.049 0.000 1.082 75 H CA 1.519 57.590 56.048 0.040 0.000 1.342 75 H CB 0.079 29.873 29.762 0.053 0.000 1.389 75 H HN 0.133 nan 8.280 nan 0.000 0.511 76 A N 0.090 123.040 122.820 0.217 0.000 2.235 76 A HA 0.055 4.375 4.320 0.000 0.000 0.208 76 A C 0.768 178.387 177.584 0.059 0.000 1.172 76 A CA 0.687 52.809 52.037 0.142 0.000 0.786 76 A CB -0.294 18.800 19.000 0.156 0.000 0.804 76 A HN 0.599 nan 8.150 nan 0.000 0.479 77 K N -1.485 118.934 120.400 0.032 0.000 3.230 77 K HA -0.162 4.158 4.320 0.000 0.000 0.285 77 K C -0.057 176.557 176.600 0.024 0.000 1.196 77 K CA 0.846 57.139 56.287 0.010 0.000 0.838 77 K CB -1.199 31.295 32.500 -0.010 0.000 1.262 77 K HN 0.637 nan 8.250 nan 0.000 0.492 78 R N 0.300 120.824 120.500 0.041 0.000 2.674 78 R HA 0.342 4.682 4.340 0.000 0.000 0.266 78 R C 0.809 177.127 176.300 0.031 0.000 1.016 78 R CA -0.706 55.416 56.100 0.037 0.000 1.062 78 R CB 0.746 31.074 30.300 0.047 0.000 1.142 78 R HN -0.010 nan 8.270 nan 0.000 0.517 79 K N 0.103 120.518 120.400 0.025 0.000 2.387 79 K HA 0.162 4.482 4.320 0.000 0.000 0.203 79 K C -0.636 175.976 176.600 0.020 0.000 1.030 79 K CA 0.291 56.590 56.287 0.020 0.000 1.099 79 K CB 1.256 33.764 32.500 0.014 0.000 0.863 79 K HN 0.456 nan 8.250 nan 0.000 0.529 80 T N 1.212 115.780 114.554 0.024 0.000 2.864 80 T HA 0.210 4.560 4.350 0.000 0.000 0.299 80 T C -0.311 174.404 174.700 0.025 0.000 1.011 80 T CA -0.517 61.595 62.100 0.020 0.000 0.975 80 T CB 2.096 70.973 68.868 0.016 0.000 0.962 80 T HN -0.242 nan 8.240 nan 0.000 0.448 81 V N 5.114 125.041 119.914 0.021 0.000 2.450 81 V HA 0.213 4.333 4.120 0.000 0.000 0.281 81 V C 1.335 177.431 176.094 0.004 0.000 1.019 81 V CA -0.240 62.074 62.300 0.022 0.000 1.062 81 V CB -0.202 31.630 31.823 0.015 0.000 0.979 81 V HN 1.055 nan 8.190 nan 0.000 0.477 82 T N 2.575 117.132 114.554 0.005 0.000 2.881 82 T HA 0.598 4.948 4.350 0.000 0.000 0.278 82 T C 1.336 176.000 174.700 -0.060 0.000 0.982 82 T CA -0.108 61.981 62.100 -0.020 0.000 0.989 82 T CB 1.709 70.570 68.868 -0.011 0.000 1.058 82 T HN 0.643 nan 8.240 nan 0.000 0.529 83 A N 0.953 123.726 122.820 -0.077 0.000 1.877 83 A HA -0.035 4.285 4.320 0.000 0.000 0.216 83 A C 2.394 179.867 177.584 -0.184 0.000 1.186 83 A CA 1.477 53.441 52.037 -0.122 0.000 0.620 83 A CB -0.963 18.002 19.000 -0.058 0.000 0.822 83 A HN 0.757 nan 8.150 nan 0.000 0.443 84 M N 0.284 119.746 119.600 -0.230 0.000 2.089 84 M HA -0.184 4.296 4.480 0.000 0.000 0.257 84 M C 1.484 177.435 176.300 -0.581 0.000 1.071 84 M CA 1.601 56.584 55.300 -0.528 0.000 1.096 84 M CB -1.725 30.636 32.600 -0.399 0.000 1.330 84 M HN 0.354 nan 8.290 nan 0.000 0.403 85 D N -0.214 120.073 120.400 -0.190 0.000 2.149 85 D HA -0.099 4.541 4.640 0.000 0.000 0.198 85 D C 2.255 178.559 176.300 0.007 0.000 0.990 85 D CA 1.022 55.018 54.000 -0.006 0.000 0.839 85 D CB -0.036 40.816 40.800 0.086 0.000 0.948 85 D HN 0.192 nan 8.370 nan 0.000 0.460 86 V N 0.104 119.975 119.914 -0.073 0.000 2.535 86 V HA -0.125 3.995 4.120 0.000 0.000 0.246 86 V C 2.502 178.556 176.094 -0.067 0.000 1.045 86 V CA 0.673 62.943 62.300 -0.051 0.000 1.058 86 V CB 0.041 31.807 31.823 -0.094 0.000 0.689 86 V HN 0.041 nan 8.190 nan 0.000 0.461 87 V N -0.794 119.019 119.914 -0.168 0.000 2.427 87 V HA -0.266 3.854 4.120 0.000 0.000 0.248 87 V C 2.130 178.170 176.094 -0.089 0.000 1.051 87 V CA 1.959 64.174 62.300 -0.142 0.000 1.048 87 V CB -0.932 30.774 31.823 -0.194 0.000 0.666 87 V HN 0.558 nan 8.190 nan 0.000 0.456 88 Y N 0.675 120.913 120.300 -0.103 0.000 2.181 88 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 88 Y C 2.657 178.574 175.900 0.029 0.000 1.146 88 Y CA 0.854 58.849 58.100 -0.176 0.000 1.164 88 Y CB -0.529 37.540 38.460 -0.652 0.000 0.982 88 Y HN 0.226 nan 8.280 nan 0.000 0.515 89 A N 0.442 123.414 122.820 0.252 0.000 1.908 89 A HA -0.204 4.116 4.320 0.000 0.000 0.218 89 A C 2.147 179.802 177.584 0.118 0.000 1.181 89 A CA 1.701 53.883 52.037 0.241 0.000 0.627 89 A CB -1.068 18.028 19.000 0.160 0.000 0.818 89 A HN 0.503 nan 8.150 nan 0.000 0.445 90 L N -1.110 120.162 121.223 0.081 0.000 2.217 90 L HA -0.113 4.227 4.340 0.000 0.000 0.211 90 L C 2.514 179.436 176.870 0.088 0.000 1.107 90 L CA 1.471 56.349 54.840 0.064 0.000 0.783 90 L CB -0.273 41.828 42.059 0.070 0.000 0.919 90 L HN 0.446 nan 8.230 nan 0.000 0.442 91 K N 1.019 121.487 120.400 0.114 0.000 1.973 91 K HA -0.201 4.119 4.320 0.000 0.000 0.210 91 K C 2.247 178.906 176.600 0.098 0.000 1.045 91 K CA 1.624 57.981 56.287 0.118 0.000 0.937 91 K CB -0.047 32.540 32.500 0.145 0.000 0.721 91 K HN 0.252 nan 8.250 nan 0.000 0.438 92 R N 0.027 120.594 120.500 0.112 0.000 2.293 92 R HA -0.071 4.269 4.340 0.000 0.000 0.219 92 R C 1.666 177.997 176.300 0.051 0.000 1.091 92 R CA 0.933 57.083 56.100 0.084 0.000 1.004 92 R CB -0.082 30.281 30.300 0.105 0.000 0.865 92 R HN 0.178 nan 8.270 nan 0.000 0.469 93 Q N 0.210 120.037 119.800 0.044 0.000 2.378 93 Q HA 0.074 4.414 4.340 0.000 0.000 0.205 93 Q C 1.461 177.479 176.000 0.030 0.000 0.954 93 Q CA 1.353 57.162 55.803 0.010 0.000 0.901 93 Q CB 0.618 29.336 28.738 -0.033 0.000 0.981 93 Q HN 0.716 nan 8.270 nan 0.000 0.483 94 G N 0.567 109.397 108.800 0.049 0.000 2.279 94 G HA2 -0.247 3.713 3.960 0.000 0.000 0.223 94 G HA3 -0.247 3.713 3.960 0.000 0.000 0.223 94 G C 0.371 175.310 174.900 0.065 0.000 1.015 94 G CA -0.149 44.983 45.100 0.053 0.000 0.621 94 G HN 0.281 nan 8.290 nan 0.000 0.506 95 R N 2.374 122.922 120.500 0.080 0.000 3.657 95 R HA 0.331 4.671 4.340 0.000 0.000 0.220 95 R C -0.027 176.332 176.300 0.098 0.000 1.548 95 R CA 0.134 56.294 56.100 0.101 0.000 1.465 95 R CB -0.131 30.272 30.300 0.172 0.000 1.330 95 R HN 0.324 nan 8.270 nan 0.000 0.707 96 T N 2.019 116.624 114.554 0.085 0.000 2.937 96 T HA 0.092 4.442 4.350 0.000 0.000 0.316 96 T C 0.082 174.852 174.700 0.116 0.000 1.079 96 T CA 0.129 62.298 62.100 0.116 0.000 1.131 96 T CB 0.653 69.605 68.868 0.139 0.000 1.000 96 T HN 0.215 nan 8.240 nan 0.000 0.549 97 L N 2.736 124.076 121.223 0.196 0.000 2.408 97 L HA 0.562 4.902 4.340 0.000 0.000 0.268 97 L C -1.733 175.392 176.870 0.425 0.000 0.986 97 L CA -0.787 54.194 54.840 0.235 0.000 0.820 97 L CB 1.433 43.626 42.059 0.223 0.000 1.303 97 L HN 0.488 nan 8.230 nan 0.000 0.411 98 Y N 2.995 123.340 120.300 0.075 0.000 2.387 98 Y HA 0.637 5.187 4.550 -0.000 0.000 0.336 98 Y C 1.039 176.913 175.900 -0.043 0.000 1.067 98 Y CA -1.123 56.989 58.100 0.021 0.000 1.114 98 Y CB 2.015 40.473 38.460 -0.004 0.000 1.208 98 Y HN 0.729 nan 8.280 nan 0.000 0.458 99 G N 1.847 110.647 108.800 -0.000 0.000 2.215 99 G HA2 -0.243 3.717 3.960 0.000 0.000 0.198 99 G HA3 -0.243 3.717 3.960 0.000 0.000 0.198 99 G C -0.229 174.300 174.900 -0.618 0.000 1.047 99 G CA 0.070 45.010 45.100 -0.267 0.000 0.747 99 G HN 0.616 nan 8.290 nan 0.000 0.495 100 F N -1.407 118.534 119.950 -0.015 0.000 2.995 100 F HA 0.284 4.811 4.527 0.000 0.000 0.382 100 F C 2.156 177.908 175.800 -0.079 0.000 1.019 100 F CA 0.345 58.321 58.000 -0.039 0.000 1.078 100 F CB 0.390 39.370 39.000 -0.033 0.000 1.192 100 F HN 0.229 nan 8.300 nan 0.000 0.553 101 G N 0.793 109.622 108.800 0.047 0.000 2.848 101 G HA2 0.217 4.177 3.960 0.000 0.000 0.208 101 G HA3 0.217 4.177 3.960 0.000 0.000 0.208 101 G C 1.133 176.004 174.900 -0.048 0.000 1.152 101 G CA 0.458 45.532 45.100 -0.043 0.000 0.789 101 G HN 0.345 nan 8.290 nan 0.000 0.531 102 G N 0.000 108.778 108.800 -0.037 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 45.076 45.100 -0.040 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925