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 3nhm_1_B DATA FIRST_RESID 19 DATA SEQUENCE PKVLIVENSW TXRETLRLLL SGEFDCTTAA DGASGLQQAL AHPPDVLISD DATA SEQUENCE VNXDGXDGYA LCGHFRSEPT LKHIPVIFVS GYAXXXXXPA DQPVPDAYLV DATA SEQUENCE KPVKPPVLIA QLHALLARAE 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.428 177.300 0.213 0.000 1.155 19 P CA 0.000 63.207 63.100 0.178 0.000 0.800 19 P CB 0.000 31.880 31.700 0.299 0.000 0.726 20 K N 1.221 121.707 120.400 0.144 0.000 2.258 20 K HA 0.567 4.830 4.320 -0.094 0.000 0.284 20 K C -0.603 176.050 176.600 0.089 0.000 1.051 20 K CA -0.720 55.634 56.287 0.113 0.000 0.923 20 K CB 1.529 34.080 32.500 0.085 0.000 1.046 20 K HN 0.115 nan 8.250 nan 0.000 0.474 21 V N 4.697 124.648 119.914 0.062 0.000 2.448 21 V HA 0.236 4.300 4.120 -0.094 0.000 0.295 21 V C -0.784 175.304 176.094 -0.011 0.000 1.025 21 V CA -0.993 61.291 62.300 -0.026 0.000 0.859 21 V CB 1.535 33.268 31.823 -0.150 0.000 0.988 21 V HN 0.553 nan 8.190 nan 0.000 0.431 22 L N 7.129 128.347 121.223 -0.008 0.000 2.272 22 L HA 0.640 4.924 4.340 -0.094 0.000 0.289 22 L C -0.570 176.280 176.870 -0.033 0.000 1.032 22 L CA 0.291 55.138 54.840 0.010 0.000 0.810 22 L CB 0.964 43.064 42.059 0.069 0.000 1.205 22 L HN 0.550 nan 8.230 nan 0.000 0.422 23 I N 6.082 126.633 120.570 -0.031 0.000 2.355 23 I HA 0.369 4.483 4.170 -0.094 0.000 0.288 23 I C -0.724 175.370 176.117 -0.040 0.000 0.999 23 I CA -0.663 60.605 61.300 -0.053 0.000 1.163 23 I CB 1.597 39.566 38.000 -0.051 0.000 1.316 23 I HN 0.235 nan 8.210 nan 0.000 0.454 24 V N 5.511 125.388 119.914 -0.063 0.000 2.370 24 V HA 0.599 4.663 4.120 -0.094 0.000 0.283 24 V C -0.334 175.714 176.094 -0.077 0.000 1.023 24 V CA -0.396 61.870 62.300 -0.057 0.000 0.857 24 V CB 1.402 33.182 31.823 -0.072 0.000 0.985 24 V HN 0.781 nan 8.190 nan 0.000 0.443 25 E N 3.876 124.045 120.200 -0.051 0.000 2.381 25 E HA 0.341 4.635 4.350 -0.094 0.000 0.286 25 E C -0.042 176.546 176.600 -0.020 0.000 0.960 25 E CA -0.459 55.908 56.400 -0.056 0.000 0.793 25 E CB 1.250 30.913 29.700 -0.062 0.000 1.225 25 E HN 0.298 nan 8.360 nan 0.000 0.420 26 N N 1.247 119.934 118.700 -0.022 0.000 2.188 26 N HA -0.067 4.617 4.740 -0.094 0.000 0.184 26 N C 0.153 175.684 175.510 0.036 0.000 1.018 26 N CA 0.947 54.002 53.050 0.008 0.000 0.858 26 N CB -0.017 38.470 38.487 0.000 0.000 0.989 26 N HN 0.404 nan 8.380 nan 0.000 0.426 27 S N 1.786 117.485 115.700 -0.002 0.000 2.455 27 S HA 0.038 4.452 4.470 -0.094 0.000 0.278 27 S C 1.525 176.125 174.600 0.001 0.000 1.216 27 S CA -0.880 57.304 58.200 -0.025 0.000 1.055 27 S CB 0.023 63.156 63.200 -0.111 0.000 0.939 27 S HN 0.434 nan 8.310 nan 0.000 0.494 28 W N 5.233 126.520 121.300 -0.021 0.000 2.363 28 W HA -0.057 4.577 4.660 -0.043 0.000 0.296 28 W C 0.651 177.159 176.519 -0.019 0.000 1.212 28 W CA 0.864 58.198 57.345 -0.019 0.000 1.260 28 W CB -2.109 27.343 29.460 -0.014 0.000 1.131 28 W HN 0.666 nan 8.180 nan 0.000 0.530 32 E N 0.859 121.078 120.200 0.032 0.000 2.077 32 E HA -0.085 4.209 4.350 -0.094 0.000 0.193 32 E C 1.383 177.988 176.600 0.008 0.000 0.989 32 E CA 2.163 58.595 56.400 0.055 0.000 0.800 32 E CB -0.152 29.619 29.700 0.118 0.000 0.746 32 E HN 0.332 nan 8.360 nan 0.000 0.452 33 T N 1.825 116.357 114.554 -0.038 0.000 2.684 33 T HA -0.115 4.179 4.350 -0.094 0.000 0.267 33 T C 2.122 176.804 174.700 -0.029 0.000 1.036 33 T CA 1.069 63.144 62.100 -0.043 0.000 1.148 33 T CB -0.261 68.562 68.868 -0.076 0.000 0.863 33 T HN 0.110 nan 8.240 nan 0.000 0.436 34 L N 0.442 121.642 121.223 -0.038 0.000 2.046 34 L HA -0.062 4.221 4.340 -0.094 0.000 0.208 34 L C 2.870 179.730 176.870 -0.016 0.000 1.077 34 L CA 1.305 56.122 54.840 -0.037 0.000 0.747 34 L CB -0.561 41.463 42.059 -0.058 0.000 0.896 34 L HN 0.182 nan 8.230 nan 0.000 0.432 35 R N 0.869 121.367 120.500 -0.004 0.000 2.080 35 R HA -0.185 4.099 4.340 -0.094 0.000 0.236 35 R C 2.350 178.668 176.300 0.030 0.000 1.137 35 R CA 1.628 57.737 56.100 0.015 0.000 0.943 35 R CB -0.300 30.015 30.300 0.025 0.000 0.846 35 R HN 0.282 nan 8.270 nan 0.000 0.431 36 L N 0.584 121.823 121.223 0.027 0.000 2.083 36 L HA -0.186 4.098 4.340 -0.094 0.000 0.209 36 L C 2.361 179.252 176.870 0.035 0.000 1.083 36 L CA 0.659 55.518 54.840 0.031 0.000 0.752 36 L CB -0.354 41.721 42.059 0.026 0.000 0.899 36 L HN 0.216 nan 8.230 nan 0.000 0.433 37 L N -0.620 120.619 121.223 0.027 0.000 2.131 37 L HA -0.171 4.113 4.340 -0.094 0.000 0.210 37 L C 2.151 179.062 176.870 0.069 0.000 1.092 37 L CA 1.641 56.501 54.840 0.035 0.000 0.759 37 L CB -0.503 41.566 42.059 0.016 0.000 0.903 37 L HN 0.195 nan 8.230 nan 0.000 0.435 38 L N -2.010 119.263 121.223 0.082 0.000 2.567 38 L HA 0.042 4.325 4.340 -0.094 0.000 0.225 38 L C 2.137 179.133 176.870 0.211 0.000 1.119 38 L CA 0.005 54.953 54.840 0.179 0.000 0.871 38 L CB -0.334 41.786 42.059 0.101 0.000 1.036 38 L HN 0.110 nan 8.230 nan 0.000 0.459 39 S N 0.659 116.428 115.700 0.115 0.000 2.440 39 S HA -0.126 4.288 4.470 -0.094 0.000 0.238 39 S C 2.066 176.701 174.600 0.057 0.000 1.010 39 S CA 1.243 59.494 58.200 0.084 0.000 0.972 39 S CB -0.294 62.937 63.200 0.053 0.000 0.774 39 S HN 0.634 nan 8.310 nan 0.000 0.501 40 G N 1.007 109.839 108.800 0.053 0.000 2.421 40 G HA2 -0.092 3.812 3.960 -0.094 0.000 0.217 40 G HA3 -0.092 3.812 3.960 -0.094 0.000 0.217 40 G C 1.129 175.998 174.900 -0.051 0.000 1.143 40 G CA 0.385 45.492 45.100 0.011 0.000 0.784 40 G HN 0.568 nan 8.290 nan 0.000 0.541 41 E N -1.552 118.578 120.200 -0.116 0.000 2.541 41 E HA 0.249 4.542 4.350 -0.094 0.000 0.219 41 E C -0.786 175.378 176.600 -0.728 0.000 0.922 41 E CA -0.347 55.799 56.400 -0.423 0.000 1.095 41 E CB 0.833 30.195 29.700 -0.563 0.000 1.112 41 E HN 0.347 nan 8.360 nan 0.000 0.516 42 F N 0.953 120.906 119.950 0.005 0.000 2.551 42 F HA 0.269 4.742 4.527 -0.090 0.000 0.316 42 F C -0.175 175.623 175.800 -0.004 0.000 1.089 42 F CA -1.499 56.496 58.000 -0.009 0.000 0.915 42 F CB 1.436 40.413 39.000 -0.039 0.000 1.186 42 F HN -0.269 nan 8.300 nan 0.000 0.456 43 D N 2.336 122.844 120.400 0.179 0.000 2.468 43 D HA 0.265 4.849 4.640 -0.094 0.000 0.218 43 D C -0.909 175.452 176.300 0.102 0.000 1.155 43 D CA -0.059 54.001 54.000 0.100 0.000 0.924 43 D CB 0.121 40.961 40.800 0.065 0.000 1.029 43 D HN 0.427 nan 8.370 nan 0.000 0.515 44 C N 3.078 122.430 119.300 0.087 0.000 2.388 44 C HA 0.623 5.027 4.460 -0.094 0.000 0.362 44 C C 0.703 175.713 174.990 0.033 0.000 1.266 44 C CA -0.659 58.392 59.018 0.054 0.000 2.028 44 C CB 0.676 28.442 27.740 0.044 0.000 2.440 44 C HN 0.550 nan 8.230 nan 0.000 0.547 45 T N 1.720 116.290 114.554 0.026 0.000 2.918 45 T HA 0.605 4.899 4.350 -0.094 0.000 0.286 45 T C -0.168 174.544 174.700 0.020 0.000 1.026 45 T CA -0.206 61.908 62.100 0.024 0.000 1.031 45 T CB 1.719 70.606 68.868 0.032 0.000 1.046 45 T HN 0.728 nan 8.240 nan 0.000 0.479 46 T N 1.224 115.792 114.554 0.023 0.000 2.912 46 T HA 0.711 5.005 4.350 -0.094 0.000 0.299 46 T C -1.519 173.196 174.700 0.026 0.000 1.052 46 T CA -0.449 61.664 62.100 0.021 0.000 0.996 46 T CB 1.194 70.078 68.868 0.027 0.000 1.070 46 T HN 0.833 nan 8.240 nan 0.000 0.465 47 A N 1.592 124.424 122.820 0.021 0.000 2.422 47 A HA 0.800 5.064 4.320 -0.094 0.000 0.302 47 A C 0.877 178.473 177.584 0.019 0.000 1.041 47 A CA -0.126 51.925 52.037 0.023 0.000 0.708 47 A CB 1.179 20.196 19.000 0.028 0.000 1.257 47 A HN 0.978 nan 8.150 nan 0.000 0.414 48 A N 1.397 124.233 122.820 0.026 0.000 2.067 48 A HA 0.324 4.588 4.320 -0.094 0.000 0.219 48 A C 0.596 178.188 177.584 0.014 0.000 1.158 48 A CA 2.014 54.069 52.037 0.029 0.000 0.661 48 A CB -0.540 18.482 19.000 0.036 0.000 0.801 48 A HN 1.078 nan 8.150 nan 0.000 0.452 49 D N -5.692 114.713 120.400 0.009 0.000 2.643 49 D HA 0.449 5.033 4.640 -0.094 0.000 0.283 49 D C 0.923 177.226 176.300 0.005 0.000 1.242 49 D CA -0.053 53.949 54.000 0.002 0.000 0.863 49 D CB 0.437 41.242 40.800 0.009 0.000 1.382 49 D HN -0.072 nan 8.370 nan 0.000 0.444 50 G N -0.269 108.534 108.800 0.004 0.000 2.440 50 G HA2 -0.131 3.773 3.960 -0.094 0.000 0.218 50 G HA3 -0.131 3.773 3.960 -0.094 0.000 0.218 50 G C 1.427 176.348 174.900 0.036 0.000 1.154 50 G CA 1.339 46.452 45.100 0.023 0.000 0.767 50 G HN 0.706 nan 8.290 nan 0.000 0.552 51 A N 0.592 123.425 122.820 0.021 0.000 1.883 51 A HA -0.081 4.183 4.320 -0.094 0.000 0.217 51 A C 2.671 180.258 177.584 0.005 0.000 1.186 51 A CA 2.541 54.579 52.037 0.001 0.000 0.624 51 A CB -0.918 18.084 19.000 0.003 0.000 0.822 51 A HN 0.482 nan 8.150 nan 0.000 0.444 52 S N -0.785 114.925 115.700 0.016 0.000 2.368 52 S HA -0.003 4.411 4.470 -0.094 0.000 0.224 52 S C 2.039 176.662 174.600 0.038 0.000 1.029 52 S CA 1.675 59.888 58.200 0.021 0.000 0.988 52 S CB -0.692 62.520 63.200 0.020 0.000 0.838 52 S HN 0.697 nan 8.310 nan 0.000 0.462 53 G N 1.492 110.323 108.800 0.052 0.000 2.418 53 G HA2 -0.127 3.777 3.960 -0.094 0.000 0.217 53 G HA3 -0.127 3.777 3.960 -0.094 0.000 0.217 53 G C 1.377 176.363 174.900 0.143 0.000 1.158 53 G CA 1.030 46.184 45.100 0.090 0.000 0.771 53 G HN 0.501 nan 8.290 nan 0.000 0.545 54 L N 0.563 121.864 121.223 0.130 0.000 2.046 54 L HA -0.041 4.243 4.340 -0.094 0.000 0.208 54 L C 2.933 179.807 176.870 0.007 0.000 1.077 54 L CA 1.920 56.823 54.840 0.105 0.000 0.747 54 L CB -0.729 41.330 42.059 0.001 0.000 0.896 54 L HN 0.343 nan 8.230 nan 0.000 0.432 55 Q N -1.024 118.776 119.800 0.001 0.000 2.061 55 Q HA -0.270 4.014 4.340 -0.094 0.000 0.204 55 Q C 2.204 178.210 176.000 0.009 0.000 0.984 55 Q CA 2.174 57.970 55.803 -0.011 0.000 0.846 55 Q CB -0.297 28.439 28.738 -0.003 0.000 0.902 55 Q HN 0.656 nan 8.270 nan 0.000 0.421 56 Q N 0.173 119.999 119.800 0.043 0.000 2.079 56 Q HA -0.128 4.155 4.340 -0.094 0.000 0.200 56 Q C 2.181 178.229 176.000 0.080 0.000 0.974 56 Q CA 1.238 57.086 55.803 0.075 0.000 0.840 56 Q CB -0.237 28.550 28.738 0.082 0.000 0.898 56 Q HN 0.381 nan 8.270 nan 0.000 0.430 57 A N 1.064 123.926 122.820 0.070 0.000 1.877 57 A HA -0.169 4.094 4.320 -0.094 0.000 0.216 57 A C 2.094 179.638 177.584 -0.068 0.000 1.186 57 A CA 1.163 53.220 52.037 0.033 0.000 0.620 57 A CB -0.747 18.280 19.000 0.046 0.000 0.822 57 A HN 0.291 nan 8.150 nan 0.000 0.443 58 L N -0.882 120.277 121.223 -0.108 0.000 2.083 58 L HA -0.205 4.078 4.340 -0.094 0.000 0.209 58 L C 3.077 179.878 176.870 -0.115 0.000 1.083 58 L CA 1.018 55.782 54.840 -0.125 0.000 0.752 58 L CB -0.470 41.520 42.059 -0.115 0.000 0.899 58 L HN 0.465 nan 8.230 nan 0.000 0.433 59 A N -1.103 121.655 122.820 -0.104 0.000 1.898 59 A HA -0.131 4.133 4.320 -0.094 0.000 0.216 59 A C 0.288 177.589 177.584 -0.471 0.000 1.181 59 A CA 1.195 53.099 52.037 -0.222 0.000 0.620 59 A CB -0.379 18.563 19.000 -0.096 0.000 0.819 59 A HN 0.533 nan 8.150 nan 0.000 0.442 60 H N -1.606 117.462 119.070 -0.003 0.000 3.021 60 H HA 0.353 4.852 4.556 -0.094 0.000 0.293 60 H C -3.010 172.327 175.328 0.015 0.000 1.244 60 H CA -1.670 54.384 56.048 0.010 0.000 1.596 60 H CB 0.766 30.539 29.762 0.018 0.000 1.720 60 H HN 0.109 nan 8.280 nan 0.000 0.537 61 P HA -0.008 nan 4.420 nan 0.000 0.263 61 P C -2.329 175.034 177.300 0.105 0.000 1.195 61 P CA -0.772 62.367 63.100 0.064 0.000 0.762 61 P CB 0.545 32.286 31.700 0.068 0.000 0.799 62 P HA 0.141 nan 4.420 nan 0.000 0.279 62 P C -0.188 177.161 177.300 0.081 0.000 1.276 62 P CA -0.119 63.042 63.100 0.101 0.000 0.801 62 P CB 1.324 33.089 31.700 0.109 0.000 1.127 63 D N -1.156 119.288 120.400 0.074 0.000 2.305 63 D HA 0.075 4.659 4.640 -0.094 0.000 0.206 63 D C 0.318 176.628 176.300 0.017 0.000 0.974 63 D CA 0.922 54.959 54.000 0.062 0.000 0.871 63 D CB 0.565 41.420 40.800 0.092 0.000 0.947 63 D HN 0.066 nan 8.370 nan 0.000 0.516 64 V N 0.858 120.775 119.914 0.005 0.000 3.000 64 V HA 0.359 4.423 4.120 -0.094 0.000 0.300 64 V C -2.046 174.017 176.094 -0.052 0.000 1.251 64 V CA -0.997 61.278 62.300 -0.042 0.000 0.972 64 V CB 2.472 34.241 31.823 -0.090 0.000 1.065 64 V HN -0.076 nan 8.190 nan 0.000 0.431 65 L N 7.061 128.235 121.223 -0.081 0.000 2.317 65 L HA 0.752 5.036 4.340 -0.094 0.000 0.281 65 L C -0.908 175.871 176.870 -0.151 0.000 1.024 65 L CA 0.061 54.825 54.840 -0.128 0.000 0.810 65 L CB 1.527 43.416 42.059 -0.282 0.000 1.240 65 L HN 0.640 nan 8.230 nan 0.000 0.427 66 I N 4.151 124.638 120.570 -0.139 0.000 2.389 66 I HA 0.494 4.608 4.170 -0.094 0.000 0.288 66 I C -0.414 175.624 176.117 -0.132 0.000 0.999 66 I CA -0.316 60.906 61.300 -0.130 0.000 1.129 66 I CB 1.785 39.701 38.000 -0.140 0.000 1.288 66 I HN 0.669 nan 8.210 nan 0.000 0.444 67 S N 4.128 119.749 115.700 -0.131 0.000 2.546 67 S HA 0.358 4.772 4.470 -0.094 0.000 0.274 67 S C -1.129 173.272 174.600 -0.331 0.000 1.121 67 S CA -0.670 57.403 58.200 -0.211 0.000 0.887 67 S CB 1.956 65.015 63.200 -0.235 0.000 1.094 67 S HN 0.669 nan 8.310 nan 0.000 0.474 68 D N 1.676 121.889 120.400 -0.311 0.000 2.358 68 D HA 0.413 4.997 4.640 -0.094 0.000 0.244 68 D C 1.002 177.004 176.300 -0.498 0.000 1.163 68 D CA -0.302 53.501 54.000 -0.328 0.000 0.945 68 D CB 1.140 41.821 40.800 -0.197 0.000 1.152 68 D HN 0.189 nan 8.370 nan 0.000 0.451 69 V N 1.511 121.156 119.914 -0.448 0.000 2.502 69 V HA 0.105 4.168 4.120 -0.094 0.000 0.234 69 V C 1.010 176.999 176.094 -0.175 0.000 1.072 69 V CA 0.619 62.644 62.300 -0.458 0.000 1.094 69 V CB -0.827 30.833 31.823 -0.271 0.000 0.761 69 V HN 0.553 nan 8.190 nan 0.000 0.489 76 G N -0.418 108.277 108.800 -0.175 0.000 2.476 76 G HA2 -0.305 3.599 3.960 -0.094 0.000 0.218 76 G HA3 -0.305 3.599 3.960 -0.094 0.000 0.218 76 G C 0.962 175.774 174.900 -0.146 0.000 1.164 76 G CA 1.120 45.946 45.100 -0.456 0.000 0.768 76 G HN 0.512 nan 8.290 nan 0.000 0.560 77 Y N 1.186 121.550 120.300 0.106 0.000 2.293 77 Y HA 0.085 4.578 4.550 -0.096 0.000 0.291 77 Y C 3.103 179.092 175.900 0.148 0.000 1.137 77 Y CA 0.761 59.020 58.100 0.265 0.000 1.202 77 Y CB -0.314 38.268 38.460 0.204 0.000 0.990 77 Y HN 0.278 nan 8.280 nan 0.000 0.537 78 A N -0.202 122.749 122.820 0.218 0.000 1.898 78 A HA -0.159 4.105 4.320 -0.094 0.000 0.216 78 A C 2.152 179.838 177.584 0.170 0.000 1.181 78 A CA 1.540 53.657 52.037 0.133 0.000 0.620 78 A CB -1.007 18.064 19.000 0.117 0.000 0.819 78 A HN 0.407 nan 8.150 nan 0.000 0.442 79 L N -0.261 121.068 121.223 0.177 0.000 2.017 79 L HA -0.168 4.116 4.340 -0.094 0.000 0.208 79 L C 2.540 179.530 176.870 0.201 0.000 1.073 79 L CA 2.330 57.295 54.840 0.207 0.000 0.745 79 L CB -1.143 40.942 42.059 0.042 0.000 0.894 79 L HN 0.497 nan 8.230 nan 0.000 0.432 80 C N 0.106 119.481 119.300 0.125 0.000 2.425 80 C HA -0.049 4.355 4.460 -0.094 0.000 0.277 80 C C 2.842 177.934 174.990 0.169 0.000 1.280 80 C CA 0.765 59.836 59.018 0.088 0.000 1.744 80 C CB -1.765 26.016 27.740 0.069 0.000 1.989 80 C HN 0.739 nan 8.230 nan 0.000 0.491 81 G N -1.128 107.764 108.800 0.153 0.000 2.418 81 G HA2 -0.220 3.684 3.960 -0.094 0.000 0.217 81 G HA3 -0.220 3.684 3.960 -0.094 0.000 0.217 81 G C 1.532 176.487 174.900 0.091 0.000 1.158 81 G CA 1.037 46.189 45.100 0.087 0.000 0.771 81 G HN 0.687 nan 8.290 nan 0.000 0.545 82 H N -0.496 118.687 119.070 0.188 0.000 2.353 82 H HA -0.007 4.492 4.556 -0.095 0.000 0.300 82 H C 2.469 177.919 175.328 0.204 0.000 1.090 82 H CA 1.094 57.249 56.048 0.179 0.000 1.327 82 H CB -0.333 29.546 29.762 0.195 0.000 1.383 82 H HN 0.328 nan 8.280 nan 0.000 0.508 83 F N 1.417 121.461 119.950 0.158 0.000 2.095 83 F HA -0.177 4.297 4.527 -0.089 0.000 0.298 83 F C 2.501 178.340 175.800 0.064 0.000 1.104 83 F CA 1.126 59.178 58.000 0.086 0.000 1.232 83 F CB -0.087 38.942 39.000 0.048 0.000 0.987 83 F HN 0.021 nan 8.300 nan 0.000 0.475 84 R N -0.021 120.626 120.500 0.244 0.000 2.148 84 R HA -0.082 4.202 4.340 -0.094 0.000 0.227 84 R C 2.338 178.698 176.300 0.100 0.000 1.103 84 R CA 1.331 57.515 56.100 0.140 0.000 0.983 84 R CB -1.740 28.622 30.300 0.104 0.000 0.874 84 R HN 0.424 nan 8.270 nan 0.000 0.451 85 S N 0.335 116.096 115.700 0.102 0.000 2.436 85 S HA 0.001 4.415 4.470 -0.094 0.000 0.228 85 S C 0.611 175.248 174.600 0.061 0.000 1.014 85 S CA 0.141 58.385 58.200 0.072 0.000 0.950 85 S CB 0.139 63.380 63.200 0.069 0.000 0.784 85 S HN 0.044 nan 8.310 nan 0.000 0.504 86 E N 3.291 123.523 120.200 0.053 0.000 2.129 86 E HA 0.208 4.501 4.350 -0.094 0.000 0.283 86 E C -1.720 174.885 176.600 0.007 0.000 1.080 86 E CA -2.519 53.885 56.400 0.006 0.000 0.867 86 E CB 1.175 30.837 29.700 -0.063 0.000 1.056 86 E HN 0.322 nan 8.360 nan 0.000 0.404 87 P HA -0.162 nan 4.420 nan 0.000 0.220 87 P C 0.983 178.293 177.300 0.016 0.000 1.144 87 P CA 1.176 64.285 63.100 0.015 0.000 0.800 87 P CB 0.387 32.088 31.700 0.001 0.000 0.772 88 T N -0.937 113.617 114.554 -0.000 0.000 3.081 88 T HA 0.181 4.475 4.350 -0.094 0.000 0.255 88 T C 1.468 176.229 174.700 0.102 0.000 1.113 88 T CA 0.490 62.597 62.100 0.012 0.000 1.082 88 T CB -0.173 68.675 68.868 -0.034 0.000 0.939 88 T HN 0.101 nan 8.240 nan 0.000 0.506 89 L N -0.805 120.433 121.223 0.026 0.000 2.878 89 L HA 0.340 4.624 4.340 -0.094 0.000 0.253 89 L C 1.992 178.893 176.870 0.052 0.000 1.135 89 L CA -0.059 54.730 54.840 -0.085 0.000 0.943 89 L CB -0.025 41.676 42.059 -0.597 0.000 1.307 89 L HN -0.035 nan 8.230 nan 0.000 0.545 90 K N 0.978 121.468 120.400 0.150 0.000 2.144 90 K HA -0.249 4.015 4.320 -0.094 0.000 0.209 90 K C 2.022 178.718 176.600 0.161 0.000 1.047 90 K CA 2.112 58.492 56.287 0.154 0.000 0.927 90 K CB -0.375 32.201 32.500 0.127 0.000 0.716 90 K HN 0.538 nan 8.250 nan 0.000 0.454 91 H N 0.407 119.507 119.070 0.051 0.000 2.502 91 H HA 0.071 4.572 4.556 -0.092 0.000 0.283 91 H C 0.742 176.111 175.328 0.069 0.000 1.015 91 H CA 0.129 56.207 56.048 0.049 0.000 1.298 91 H CB -0.675 29.108 29.762 0.034 0.000 1.411 91 H HN 0.070 nan 8.280 nan 0.000 0.556 92 I N 5.347 125.577 120.570 -0.566 0.000 2.662 92 I HA 0.020 4.134 4.170 -0.094 0.000 0.285 92 I C -1.903 174.164 176.117 -0.084 0.000 1.161 92 I CA -1.477 59.625 61.300 -0.329 0.000 1.415 92 I CB 0.497 38.415 38.000 -0.136 0.000 1.385 92 I HN 0.057 nan 8.210 nan 0.000 0.552 93 P HA 0.123 nan 4.420 nan 0.000 0.271 93 P C -0.708 176.534 177.300 -0.097 0.000 1.216 93 P CA -0.070 62.991 63.100 -0.065 0.000 0.776 93 P CB 1.347 33.019 31.700 -0.047 0.000 0.881 94 V N 4.866 124.695 119.914 -0.141 0.000 2.555 94 V HA 0.417 4.480 4.120 -0.094 0.000 0.302 94 V C 0.477 176.449 176.094 -0.204 0.000 1.038 94 V CA -0.673 61.507 62.300 -0.200 0.000 0.887 94 V CB 1.779 33.431 31.823 -0.284 0.000 0.991 94 V HN 0.409 nan 8.190 nan 0.000 0.434 95 I N 4.531 125.016 120.570 -0.142 0.000 2.406 95 I HA 0.456 4.570 4.170 -0.094 0.000 0.290 95 I C -1.020 175.109 176.117 0.021 0.000 0.999 95 I CA -0.367 60.871 61.300 -0.103 0.000 1.124 95 I CB 1.667 39.602 38.000 -0.108 0.000 1.289 95 I HN 0.367 nan 8.210 nan 0.000 0.441 96 F N 5.605 125.367 119.950 -0.313 0.000 2.399 96 F HA 0.540 5.016 4.527 -0.086 0.000 0.334 96 F C 0.140 175.610 175.800 -0.549 0.000 1.097 96 F CA -1.085 56.617 58.000 -0.496 0.000 1.076 96 F CB 1.846 40.404 39.000 -0.736 0.000 1.162 96 F HN -0.039 nan 8.300 nan 0.000 0.495 97 V N 2.605 122.317 119.914 -0.336 0.000 2.525 97 V HA 0.624 4.687 4.120 -0.094 0.000 0.299 97 V C -0.476 175.437 176.094 -0.301 0.000 1.034 97 V CA -0.420 61.710 62.300 -0.283 0.000 0.863 97 V CB 1.784 33.498 31.823 -0.182 0.000 0.999 97 V HN 0.810 nan 8.190 nan 0.000 0.423 98 S N 2.844 118.407 115.700 -0.229 0.000 2.625 98 S HA 0.669 5.083 4.470 -0.094 0.000 0.271 98 S C 0.928 175.494 174.600 -0.056 0.000 1.161 98 S CA 0.274 58.406 58.200 -0.114 0.000 0.820 98 S CB 1.892 65.073 63.200 -0.032 0.000 1.137 98 S HN 0.900 nan 8.310 nan 0.000 0.470 99 G N -0.021 108.710 108.800 -0.115 0.000 2.623 99 G HA2 0.206 4.110 3.960 -0.094 0.000 0.214 99 G HA3 0.206 4.110 3.960 -0.094 0.000 0.214 99 G C -0.397 174.223 174.900 -0.465 0.000 1.138 99 G CA 0.604 45.511 45.100 -0.321 0.000 0.794 99 G HN 0.525 nan 8.290 nan 0.000 0.535 100 Y N -0.175 120.189 120.300 0.107 0.000 2.446 100 Y HA 0.667 5.177 4.550 -0.067 0.000 0.338 100 Y C 0.685 176.706 175.900 0.202 0.000 1.055 100 Y CA -1.174 56.999 58.100 0.122 0.000 1.101 100 Y CB 1.578 40.099 38.460 0.101 0.000 1.221 100 Y HN 0.128 nan 8.280 nan 0.000 0.460 108 A N 1.699 124.518 122.820 -0.002 0.000 1.940 108 A HA -0.178 4.086 4.320 -0.094 0.000 0.219 108 A C 1.566 179.156 177.584 0.010 0.000 1.176 108 A CA 2.138 54.177 52.037 0.004 0.000 0.631 108 A CB -0.481 18.520 19.000 0.002 0.000 0.814 108 A HN 0.761 nan 8.150 nan 0.000 0.446 109 D N -1.093 119.312 120.400 0.008 0.000 2.363 109 D HA -0.046 4.538 4.640 -0.094 0.000 0.220 109 D C 0.175 176.487 176.300 0.020 0.000 0.994 109 D CA 0.270 54.277 54.000 0.012 0.000 0.890 109 D CB -0.150 40.654 40.800 0.007 0.000 0.906 109 D HN 0.297 nan 8.370 nan 0.000 0.530 110 Q N 1.576 121.390 119.800 0.024 0.000 2.214 110 Q HA 0.370 4.654 4.340 -0.094 0.000 0.251 110 Q C -2.105 173.940 176.000 0.075 0.000 0.936 110 Q CA -1.923 53.907 55.803 0.045 0.000 0.894 110 Q CB 1.380 30.136 28.738 0.030 0.000 1.252 110 Q HN 0.198 nan 8.270 nan 0.000 0.448 111 P HA 0.191 nan 4.420 nan 0.000 0.274 111 P C -0.705 176.693 177.300 0.163 0.000 1.231 111 P CA -0.252 62.914 63.100 0.110 0.000 0.790 111 P CB 0.905 32.672 31.700 0.111 0.000 0.951 112 V N -1.266 118.675 119.914 0.045 0.000 3.007 112 V HA 0.686 4.750 4.120 -0.094 0.000 0.311 112 V C -2.708 173.229 176.094 -0.261 0.000 1.120 112 V CA -2.557 59.736 62.300 -0.011 0.000 0.980 112 V CB 1.707 33.554 31.823 0.040 0.000 1.033 112 V HN 0.453 nan 8.190 nan 0.000 0.429 113 P HA 0.374 nan 4.420 nan 0.000 0.276 113 P C -0.387 176.738 177.300 -0.291 0.000 1.252 113 P CA -0.068 62.630 63.100 -0.671 0.000 0.802 113 P CB 1.168 32.154 31.700 -1.189 0.000 1.035 114 D N -0.493 119.770 120.400 -0.227 0.000 2.289 114 D HA 0.176 4.760 4.640 -0.094 0.000 0.207 114 D C 0.599 176.854 176.300 -0.076 0.000 0.966 114 D CA 0.851 54.782 54.000 -0.115 0.000 0.868 114 D CB 0.544 41.289 40.800 -0.091 0.000 0.943 114 D HN 0.474 nan 8.370 nan 0.000 0.514 115 A N -0.006 122.761 122.820 -0.088 0.000 2.594 115 A HA 0.560 4.824 4.320 -0.094 0.000 0.295 115 A C -2.037 175.577 177.584 0.051 0.000 1.071 115 A CA -0.623 51.407 52.037 -0.011 0.000 0.685 115 A CB 1.702 20.688 19.000 -0.023 0.000 1.285 115 A HN 0.112 nan 8.150 nan 0.000 0.405 116 Y N 1.274 121.558 120.300 -0.027 0.000 2.330 116 Y HA 0.623 5.118 4.550 -0.092 0.000 0.324 116 Y C -1.578 174.342 175.900 0.033 0.000 1.093 116 Y CA -0.627 57.493 58.100 0.033 0.000 1.103 116 Y CB 1.394 39.887 38.460 0.055 0.000 1.183 116 Y HN 0.676 nan 8.280 nan 0.000 0.433 117 L N 6.811 128.105 121.223 0.119 0.000 2.346 117 L HA 0.643 4.927 4.340 -0.094 0.000 0.276 117 L C -0.929 175.995 176.870 0.090 0.000 1.006 117 L CA -1.391 53.514 54.840 0.108 0.000 0.817 117 L CB 1.931 43.998 42.059 0.012 0.000 1.272 117 L HN 0.332 nan 8.230 nan 0.000 0.421 118 V N 2.798 122.792 119.914 0.133 0.000 2.407 118 V HA 0.235 4.299 4.120 -0.094 0.000 0.278 118 V C 0.329 176.428 176.094 0.009 0.000 1.037 118 V CA -0.916 61.442 62.300 0.096 0.000 0.900 118 V CB 1.122 33.016 31.823 0.117 0.000 0.983 118 V HN 0.669 nan 8.190 nan 0.000 0.459 119 K N 5.813 126.192 120.400 -0.035 0.000 2.380 119 K HA 0.224 4.488 4.320 -0.094 0.000 0.267 119 K C -2.109 174.457 176.600 -0.056 0.000 0.990 119 K CA -0.934 55.318 56.287 -0.058 0.000 0.946 119 K CB 0.198 32.646 32.500 -0.087 0.000 0.937 119 K HN 0.529 nan 8.250 nan 0.000 0.491 120 P HA 0.058 nan 4.420 nan 0.000 0.276 120 P C -0.725 176.553 177.300 -0.037 0.000 1.235 120 P CA -0.333 62.737 63.100 -0.049 0.000 0.772 120 P CB 0.765 32.437 31.700 -0.046 0.000 0.871 121 V N 4.748 124.637 119.914 -0.042 0.000 2.432 121 V HA 0.127 4.191 4.120 -0.094 0.000 0.271 121 V C 1.020 177.098 176.094 -0.026 0.000 1.046 121 V CA -0.504 61.777 62.300 -0.032 0.000 0.945 121 V CB 0.357 32.153 31.823 -0.044 0.000 0.992 121 V HN 0.449 nan 8.190 nan 0.000 0.471 122 K N 6.513 126.904 120.400 -0.015 0.000 2.402 122 K HA 0.129 4.393 4.320 -0.094 0.000 0.285 122 K C -1.640 174.956 176.600 -0.006 0.000 1.054 122 K CA -1.171 55.111 56.287 -0.008 0.000 1.001 122 K CB 0.760 33.260 32.500 -0.000 0.000 0.946 122 K HN 0.395 nan 8.250 nan 0.000 0.473 123 P HA -0.205 nan 4.420 nan 0.000 0.217 123 P C -1.602 175.709 177.300 0.018 0.000 1.158 123 P CA 1.451 64.551 63.100 0.000 0.000 0.887 123 P CB -0.552 31.151 31.700 0.005 0.000 0.792 124 P HA -0.130 nan 4.420 nan 0.000 0.216 124 P C 1.533 178.860 177.300 0.044 0.000 1.150 124 P CA 1.144 64.270 63.100 0.043 0.000 0.843 124 P CB -0.479 31.241 31.700 0.034 0.000 0.787 125 V N -0.651 119.279 119.914 0.026 0.000 2.358 125 V HA -0.209 3.855 4.120 -0.094 0.000 0.246 125 V C 2.366 178.468 176.094 0.013 0.000 1.047 125 V CA 1.464 63.778 62.300 0.023 0.000 1.035 125 V CB -1.232 30.599 31.823 0.013 0.000 0.658 125 V HN 0.056 nan 8.190 nan 0.000 0.452 126 L N -0.075 121.143 121.223 -0.008 0.000 2.042 126 L HA -0.166 4.117 4.340 -0.094 0.000 0.210 126 L C 2.276 179.112 176.870 -0.057 0.000 1.076 126 L CA 1.943 56.755 54.840 -0.047 0.000 0.749 126 L CB -0.614 41.404 42.059 -0.067 0.000 0.893 126 L HN 0.158 nan 8.230 nan 0.000 0.432 127 I N -0.139 120.437 120.570 0.010 0.000 2.127 127 I HA -0.305 3.809 4.170 -0.094 0.000 0.241 127 I C 2.708 178.901 176.117 0.126 0.000 1.075 127 I CA 1.582 62.937 61.300 0.090 0.000 1.334 127 I CB -1.991 36.135 38.000 0.209 0.000 1.040 127 I HN 0.346 nan 8.210 nan 0.000 0.405 128 A N 0.307 123.208 122.820 0.135 0.000 1.892 128 A HA -0.257 4.007 4.320 -0.094 0.000 0.218 128 A C 2.261 179.905 177.584 0.100 0.000 1.188 128 A CA 1.626 53.752 52.037 0.148 0.000 0.631 128 A CB -0.655 18.400 19.000 0.093 0.000 0.822 128 A HN 0.424 nan 8.150 nan 0.000 0.447 129 Q N -0.359 119.459 119.800 0.031 0.000 2.061 129 Q HA -0.148 4.136 4.340 -0.094 0.000 0.204 129 Q C 2.228 178.209 176.000 -0.031 0.000 0.984 129 Q CA 1.511 57.313 55.803 -0.002 0.000 0.846 129 Q CB -0.577 28.142 28.738 -0.031 0.000 0.902 129 Q HN 0.744 nan 8.270 nan 0.000 0.421 130 L N -0.668 120.488 121.223 -0.113 0.000 1.989 130 L HA -0.260 4.024 4.340 -0.094 0.000 0.211 130 L C 2.353 179.193 176.870 -0.050 0.000 1.071 130 L CA 1.690 56.402 54.840 -0.213 0.000 0.749 130 L CB -0.574 41.127 42.059 -0.597 0.000 0.890 130 L HN 0.363 nan 8.230 nan 0.000 0.431 131 H N -1.015 118.148 119.070 0.154 0.000 2.353 131 H HA -0.136 4.364 4.556 -0.092 0.000 0.300 131 H C 2.268 177.646 175.328 0.084 0.000 1.090 131 H CA 1.109 57.252 56.048 0.158 0.000 1.327 131 H CB -0.068 29.784 29.762 0.149 0.000 1.383 131 H HN 0.408 nan 8.280 nan 0.000 0.508 132 A N 0.868 123.792 122.820 0.173 0.000 1.883 132 A HA -0.163 4.100 4.320 -0.094 0.000 0.217 132 A C 2.314 179.940 177.584 0.070 0.000 1.186 132 A CA 1.467 53.564 52.037 0.101 0.000 0.624 132 A CB -0.814 18.227 19.000 0.068 0.000 0.822 132 A HN 0.323 nan 8.150 nan 0.000 0.444 133 L N -0.744 120.506 121.223 0.045 0.000 2.083 133 L HA -0.147 4.137 4.340 -0.094 0.000 0.209 133 L C 2.475 179.371 176.870 0.044 0.000 1.083 133 L CA 0.883 55.737 54.840 0.023 0.000 0.752 133 L CB -0.485 41.565 42.059 -0.015 0.000 0.899 133 L HN 0.366 nan 8.230 nan 0.000 0.433 134 L N -0.596 120.670 121.223 0.072 0.000 2.201 134 L HA -0.134 4.150 4.340 -0.094 0.000 0.212 134 L C 2.816 179.745 176.870 0.099 0.000 1.105 134 L CA 0.823 55.722 54.840 0.098 0.000 0.775 134 L CB -0.640 41.511 42.059 0.154 0.000 0.913 134 L HN 0.228 nan 8.230 nan 0.000 0.440 135 A N -0.166 122.714 122.820 0.100 0.000 1.898 135 A HA -0.180 4.084 4.320 -0.094 0.000 0.216 135 A C 2.472 180.091 177.584 0.058 0.000 1.181 135 A CA 1.121 53.205 52.037 0.078 0.000 0.620 135 A CB -0.418 18.627 19.000 0.074 0.000 0.819 135 A HN 0.195 nan 8.150 nan 0.000 0.442 136 R N 0.201 120.733 120.500 0.052 0.000 2.066 136 R HA -0.062 4.222 4.340 -0.094 0.000 0.232 136 R C 2.261 178.589 176.300 0.046 0.000 1.131 136 R CA 1.748 57.872 56.100 0.041 0.000 0.955 136 R CB -0.971 29.349 30.300 0.033 0.000 0.851 136 R HN 0.418 nan 8.270 nan 0.000 0.432 137 A N 0.748 123.600 122.820 0.053 0.000 1.978 137 A HA -0.144 4.120 4.320 -0.094 0.000 0.220 137 A C 1.281 178.907 177.584 0.069 0.000 1.170 137 A CA 1.064 53.141 52.037 0.066 0.000 0.636 137 A CB -0.331 18.712 19.000 0.072 0.000 0.810 137 A HN 0.450 nan 8.150 nan 0.000 0.448 138 E N 0.000 120.239 120.200 0.065 0.000 2.725 138 E HA 0.000 4.294 4.350 -0.094 0.000 0.291 138 E CA 0.000 56.435 56.400 0.058 0.000 0.976 138 E CB 0.000 29.736 29.700 0.059 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440