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 1v98_1_B DATA FIRST_RESID 51 DATA SEQUENCE PLTLVDFFAP WCGPCRLVSP ILEELARDHA GRLKVVKVNV DEHPGLAARY DATA SEQUENCE GVRSVPTLVL FRRGAPVATW VGASPRRVLE ERLRPYLEG 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 51 P HA 0.000 nan 4.420 nan 0.000 0.216 51 P C 0.000 177.327 177.300 0.046 0.000 1.155 51 P CA 0.000 63.122 63.100 0.037 0.000 0.800 51 P CB 0.000 31.715 31.700 0.024 0.000 0.726 52 L N 0.770 122.019 121.223 0.043 0.000 2.346 52 L HA 0.752 5.048 4.340 -0.073 0.000 0.274 52 L C -0.422 176.472 176.870 0.040 0.000 1.007 52 L CA -0.443 54.427 54.840 0.050 0.000 0.818 52 L CB 2.315 44.402 42.059 0.046 0.000 1.284 52 L HN 0.378 nan 8.230 nan 0.000 0.424 53 T N 3.689 118.281 114.554 0.063 0.000 2.840 53 T HA 0.486 4.792 4.350 -0.073 0.000 0.287 53 T C -0.368 174.389 174.700 0.095 0.000 0.991 53 T CA -0.393 61.727 62.100 0.033 0.000 0.964 53 T CB 1.404 70.239 68.868 -0.055 0.000 0.954 53 T HN 0.295 nan 8.240 nan 0.000 0.438 54 L N 3.719 124.975 121.223 0.055 0.000 2.257 54 L HA 0.533 4.829 4.340 -0.073 0.000 0.290 54 L C -0.458 176.432 176.870 0.034 0.000 1.044 54 L CA -0.851 54.040 54.840 0.085 0.000 0.810 54 L CB 1.236 43.335 42.059 0.067 0.000 1.193 54 L HN 0.376 nan 8.230 nan 0.000 0.425 55 V N 2.569 122.522 119.914 0.066 0.000 2.350 55 V HA 0.147 4.223 4.120 -0.073 0.000 0.276 55 V C -0.216 175.844 176.094 -0.057 0.000 1.028 55 V CA -0.554 61.694 62.300 -0.085 0.000 0.860 55 V CB 1.593 33.320 31.823 -0.160 0.000 0.990 55 V HN 0.597 nan 8.190 nan 0.000 0.453 56 D N 4.723 125.065 120.400 -0.096 0.000 2.428 56 D HA 0.272 4.869 4.640 -0.073 0.000 0.221 56 D C -0.599 175.731 176.300 0.051 0.000 1.123 56 D CA -0.271 53.740 54.000 0.017 0.000 0.869 56 D CB 0.260 41.046 40.800 -0.023 0.000 1.032 56 D HN 0.261 nan 8.370 nan 0.000 0.506 57 F N 4.982 125.035 119.950 0.172 0.000 2.444 57 F HA 0.324 4.825 4.527 -0.043 0.000 0.360 57 F C 0.219 176.128 175.800 0.183 0.000 1.106 57 F CA -0.421 57.674 58.000 0.159 0.000 1.170 57 F CB 0.209 39.266 39.000 0.095 0.000 1.113 57 F HN 0.247 nan 8.300 nan 0.000 0.521 58 F N 1.398 121.383 119.950 0.058 0.000 2.824 58 F HA 0.958 5.444 4.527 -0.070 0.000 0.330 58 F C -1.436 174.242 175.800 -0.204 0.000 1.175 58 F CA -1.939 56.017 58.000 -0.073 0.000 0.974 58 F CB 1.084 40.028 39.000 -0.093 0.000 1.430 58 F HN 0.426 nan 8.300 nan 0.000 0.507 59 A N 0.330 122.760 122.820 -0.651 0.000 2.549 59 A HA 0.733 5.010 4.320 -0.073 0.000 0.297 59 A C -2.711 174.499 177.584 -0.624 0.000 1.061 59 A CA -1.672 49.733 52.037 -1.054 0.000 0.690 59 A CB 1.256 19.139 19.000 -1.860 0.000 1.287 59 A HN 0.497 nan 8.150 nan 0.000 0.402 60 P HA -0.103 nan 4.420 nan 0.000 0.218 60 P C 0.987 178.251 177.300 -0.061 0.000 1.149 60 P CA 1.377 64.430 63.100 -0.078 0.000 0.817 60 P CB 0.032 31.744 31.700 0.019 0.000 0.785 61 W N -2.142 119.198 121.300 0.066 0.000 3.405 61 W HA 0.331 4.942 4.660 -0.081 0.000 0.300 61 W C -0.436 176.118 176.519 0.058 0.000 1.286 61 W CA -0.656 56.719 57.345 0.050 0.000 1.762 61 W CB -1.123 28.353 29.460 0.028 0.000 1.087 61 W HN -0.084 nan 8.180 nan 0.000 0.703 62 C N 3.084 122.351 119.300 -0.055 0.000 2.265 62 C HA 0.603 5.019 4.460 -0.073 0.000 0.332 62 C C 2.045 177.082 174.990 0.078 0.000 1.248 62 C CA 0.451 59.487 59.018 0.031 0.000 1.727 62 C CB 0.178 27.789 27.740 -0.216 0.000 2.348 62 C HN 0.508 nan 8.230 nan 0.000 0.519 63 G N 6.364 115.239 108.800 0.124 0.000 2.480 63 G HA2 -0.097 3.820 3.960 -0.073 0.000 0.216 63 G HA3 -0.097 3.820 3.960 -0.073 0.000 0.216 63 G C -0.614 174.323 174.900 0.062 0.000 1.200 63 G CA 1.127 46.280 45.100 0.088 0.000 0.782 63 G HN 0.653 nan 8.290 nan 0.000 0.554 64 P HA -0.024 nan 4.420 nan 0.000 0.218 64 P C 1.877 179.201 177.300 0.041 0.000 1.148 64 P CA 0.834 63.965 63.100 0.051 0.000 0.822 64 P CB -0.143 31.593 31.700 0.061 0.000 0.784 65 C N -0.920 118.407 119.300 0.045 0.000 2.401 65 C HA -0.138 4.278 4.460 -0.073 0.000 0.276 65 C C 2.635 177.626 174.990 0.001 0.000 1.233 65 C CA 0.684 59.728 59.018 0.042 0.000 1.753 65 C CB -1.495 26.295 27.740 0.083 0.000 2.029 65 C HN 0.283 nan 8.230 nan 0.000 0.478 66 R N 0.121 120.624 120.500 0.005 0.000 2.105 66 R HA -0.168 4.129 4.340 -0.073 0.000 0.239 66 R C 2.218 178.504 176.300 -0.024 0.000 1.135 66 R CA 2.063 58.154 56.100 -0.015 0.000 0.967 66 R CB -0.478 29.826 30.300 0.006 0.000 0.861 66 R HN 0.614 nan 8.270 nan 0.000 0.442 67 L N -0.870 120.347 121.223 -0.009 0.000 2.298 67 L HA 0.077 4.373 4.340 -0.073 0.000 0.209 67 L C 2.423 179.281 176.870 -0.020 0.000 1.084 67 L CA 0.886 55.718 54.840 -0.012 0.000 0.816 67 L CB -0.936 41.122 42.059 -0.001 0.000 0.967 67 L HN -0.033 nan 8.230 nan 0.000 0.460 68 V N -0.194 119.711 119.914 -0.014 0.000 2.295 68 V HA -0.286 3.790 4.120 -0.073 0.000 0.246 68 V C 2.993 179.063 176.094 -0.041 0.000 1.049 68 V CA 2.366 64.657 62.300 -0.015 0.000 1.024 68 V CB -0.381 31.447 31.823 0.008 0.000 0.648 68 V HN 0.712 nan 8.190 nan 0.000 0.447 69 S N 0.375 116.031 115.700 -0.072 0.000 2.365 69 S HA -0.137 4.289 4.470 -0.073 0.000 0.225 69 S C 0.068 174.612 174.600 -0.094 0.000 1.039 69 S CA 2.167 60.296 58.200 -0.119 0.000 1.033 69 S CB -1.364 61.709 63.200 -0.212 0.000 0.887 69 S HN 0.614 nan 8.310 nan 0.000 0.447 70 P HA 0.040 nan 4.420 nan 0.000 0.222 70 P C 1.368 178.642 177.300 -0.043 0.000 1.153 70 P CA 0.825 63.891 63.100 -0.058 0.000 0.798 70 P CB -0.166 31.505 31.700 -0.048 0.000 0.796 71 I N -0.323 120.224 120.570 -0.037 0.000 2.226 71 I HA -0.220 3.906 4.170 -0.073 0.000 0.245 71 I C 2.586 178.687 176.117 -0.026 0.000 1.100 71 I CA 1.290 62.573 61.300 -0.028 0.000 1.374 71 I CB -0.580 37.404 38.000 -0.026 0.000 1.057 71 I HN -0.141 nan 8.210 nan 0.000 0.413 72 L N 0.162 121.366 121.223 -0.033 0.000 2.083 72 L HA -0.200 4.096 4.340 -0.073 0.000 0.209 72 L C 2.435 179.290 176.870 -0.025 0.000 1.083 72 L CA 1.418 56.242 54.840 -0.027 0.000 0.752 72 L CB -0.663 41.375 42.059 -0.034 0.000 0.899 72 L HN 0.271 nan 8.230 nan 0.000 0.433 73 E N 0.065 120.241 120.200 -0.040 0.000 2.077 73 E HA -0.281 4.025 4.350 -0.073 0.000 0.193 73 E C 2.074 178.660 176.600 -0.024 0.000 0.989 73 E CA 1.373 57.750 56.400 -0.039 0.000 0.800 73 E CB -0.036 29.632 29.700 -0.052 0.000 0.746 73 E HN 0.480 nan 8.360 nan 0.000 0.452 74 E N 1.062 121.249 120.200 -0.022 0.000 2.077 74 E HA -0.197 4.109 4.350 -0.073 0.000 0.193 74 E C 2.145 178.745 176.600 -0.001 0.000 0.989 74 E CA 0.699 57.089 56.400 -0.018 0.000 0.800 74 E CB -0.040 29.648 29.700 -0.020 0.000 0.746 74 E HN 0.213 nan 8.360 nan 0.000 0.452 75 L N 0.600 121.836 121.223 0.022 0.000 2.042 75 L HA -0.192 4.104 4.340 -0.073 0.000 0.210 75 L C 2.745 179.687 176.870 0.121 0.000 1.076 75 L CA 1.197 56.091 54.840 0.089 0.000 0.749 75 L CB -0.529 41.573 42.059 0.071 0.000 0.893 75 L HN 0.254 nan 8.230 nan 0.000 0.432 76 A N -0.007 122.847 122.820 0.057 0.000 1.877 76 A HA -0.194 4.082 4.320 -0.073 0.000 0.216 76 A C 2.383 179.987 177.584 0.034 0.000 1.186 76 A CA 1.391 53.459 52.037 0.051 0.000 0.620 76 A CB -0.473 18.535 19.000 0.014 0.000 0.822 76 A HN 0.302 nan 8.150 nan 0.000 0.443 77 R N -0.815 119.686 120.500 0.001 0.000 2.120 77 R HA -0.148 4.149 4.340 -0.073 0.000 0.234 77 R C 1.568 177.836 176.300 -0.053 0.000 1.123 77 R CA 1.473 57.560 56.100 -0.022 0.000 0.975 77 R CB -0.321 29.961 30.300 -0.030 0.000 0.866 77 R HN 0.588 nan 8.270 nan 0.000 0.446 78 D N -0.675 119.677 120.400 -0.080 0.000 2.317 78 D HA -0.088 4.509 4.640 -0.073 0.000 0.211 78 D C 0.187 176.204 176.300 -0.471 0.000 0.966 78 D CA 0.883 54.738 54.000 -0.241 0.000 0.876 78 D CB 0.288 40.937 40.800 -0.252 0.000 0.927 78 D HN 0.230 nan 8.370 nan 0.000 0.519 79 H N -0.453 118.613 119.070 -0.007 0.000 2.716 79 H HA 0.440 4.953 4.556 -0.072 0.000 0.230 79 H C -0.377 174.951 175.328 -0.001 0.000 1.401 79 H CA -0.477 55.571 56.048 -0.001 0.000 1.168 79 H CB 0.207 29.971 29.762 0.005 0.000 1.935 79 H HN 0.043 nan 8.280 nan 0.000 0.538 80 A N 0.059 122.908 122.820 0.048 0.000 2.498 80 A HA 0.409 4.686 4.320 -0.073 0.000 0.239 80 A C 1.553 179.160 177.584 0.038 0.000 1.068 80 A CA 1.031 53.088 52.037 0.033 0.000 0.766 80 A CB -0.140 18.862 19.000 0.004 0.000 1.003 80 A HN 0.784 nan 8.150 nan 0.000 0.497 81 G N 1.089 109.908 108.800 0.031 0.000 2.205 81 G HA2 -0.254 3.663 3.960 -0.073 0.000 0.261 81 G HA3 -0.254 3.663 3.960 -0.073 0.000 0.261 81 G C 1.132 176.054 174.900 0.037 0.000 0.980 81 G CA 0.769 45.884 45.100 0.026 0.000 0.632 81 G HN 0.704 nan 8.290 nan 0.000 0.533 82 R N -1.380 119.154 120.500 0.055 0.000 2.310 82 R HA 0.480 4.776 4.340 -0.073 0.000 0.199 82 R C 0.282 176.612 176.300 0.049 0.000 0.891 82 R CA 0.682 56.817 56.100 0.059 0.000 1.060 82 R CB 0.073 30.424 30.300 0.086 0.000 1.188 82 R HN 0.645 nan 8.270 nan 0.000 0.607 83 L N 1.545 122.803 121.223 0.058 0.000 2.436 83 L HA 0.409 4.706 4.340 -0.073 0.000 0.268 83 L C -1.208 175.680 176.870 0.030 0.000 0.974 83 L CA -0.488 54.376 54.840 0.041 0.000 0.826 83 L CB 1.649 43.733 42.059 0.042 0.000 1.291 83 L HN 0.014 nan 8.230 nan 0.000 0.406 84 K N 3.657 124.064 120.400 0.011 0.000 2.395 84 K HA 0.870 5.147 4.320 -0.073 0.000 0.247 84 K C -1.809 174.780 176.600 -0.018 0.000 0.973 84 K CA -0.924 55.359 56.287 -0.007 0.000 0.828 84 K CB 2.362 34.849 32.500 -0.021 0.000 1.272 84 K HN 0.342 nan 8.250 nan 0.000 0.439 85 V N 1.823 121.717 119.914 -0.033 0.000 2.555 85 V HA 0.433 4.509 4.120 -0.073 0.000 0.302 85 V C -0.901 175.147 176.094 -0.077 0.000 1.038 85 V CA -0.855 61.416 62.300 -0.047 0.000 0.887 85 V CB 1.800 33.596 31.823 -0.044 0.000 0.991 85 V HN 0.627 nan 8.190 nan 0.000 0.434 86 V N 4.554 124.407 119.914 -0.102 0.000 2.588 86 V HA 0.482 4.558 4.120 -0.073 0.000 0.304 86 V C -0.222 175.786 176.094 -0.143 0.000 1.042 86 V CA -0.999 61.224 62.300 -0.130 0.000 0.877 86 V CB 2.074 33.792 31.823 -0.174 0.000 0.996 86 V HN 0.816 nan 8.190 nan 0.000 0.425 87 K N 3.047 123.379 120.400 -0.113 0.000 2.159 87 K HA 0.768 5.045 4.320 -0.073 0.000 0.266 87 K C -1.277 175.359 176.600 0.060 0.000 0.975 87 K CA -0.621 55.631 56.287 -0.057 0.000 0.865 87 K CB 2.210 34.600 32.500 -0.183 0.000 1.087 87 K HN 0.415 nan 8.250 nan 0.000 0.446 88 V N 2.966 122.935 119.914 0.092 0.000 2.443 88 V HA 0.116 4.193 4.120 -0.073 0.000 0.293 88 V C -0.537 175.552 176.094 -0.009 0.000 1.021 88 V CA -1.096 61.195 62.300 -0.015 0.000 0.848 88 V CB 1.520 33.079 31.823 -0.440 0.000 0.998 88 V HN 0.699 nan 8.190 nan 0.000 0.424 89 N N 3.643 122.281 118.700 -0.104 0.000 2.405 89 N HA 0.079 4.775 4.740 -0.073 0.000 0.260 89 N C 1.104 176.501 175.510 -0.189 0.000 1.152 89 N CA 0.024 52.714 53.050 -0.600 0.000 0.948 89 N CB 1.847 40.077 38.487 -0.429 0.000 1.111 89 N HN 0.581 nan 8.380 nan 0.000 0.485 90 V N 0.917 120.725 119.914 -0.176 0.000 2.594 90 V HA -0.130 3.947 4.120 -0.073 0.000 0.253 90 V C 1.286 177.391 176.094 0.019 0.000 1.069 90 V CA 1.455 63.783 62.300 0.046 0.000 1.082 90 V CB -0.362 31.508 31.823 0.078 0.000 0.680 90 V HN 0.386 nan 8.190 nan 0.000 0.469 91 D N 0.509 120.879 120.400 -0.050 0.000 2.117 91 D HA -0.101 4.495 4.640 -0.073 0.000 0.197 91 D C 2.328 178.590 176.300 -0.062 0.000 0.987 91 D CA 1.498 55.507 54.000 0.015 0.000 0.829 91 D CB -0.145 40.685 40.800 0.050 0.000 0.961 91 D HN 0.504 nan 8.370 nan 0.000 0.460 92 E N -0.181 119.920 120.200 -0.166 0.000 2.230 92 E HA -0.037 4.270 4.350 -0.073 0.000 0.192 92 E C 0.308 176.555 176.600 -0.589 0.000 0.987 92 E CA 0.722 56.895 56.400 -0.379 0.000 0.841 92 E CB 0.160 29.561 29.700 -0.498 0.000 0.783 92 E HN 0.485 nan 8.360 nan 0.000 0.481 93 H N 0.207 119.298 119.070 0.036 0.000 2.336 93 H HA 0.170 4.679 4.556 -0.078 0.000 0.230 93 H C -1.728 173.659 175.328 0.098 0.000 1.426 93 H CA -1.533 54.559 56.048 0.073 0.000 1.359 93 H CB 1.055 30.875 29.762 0.097 0.000 1.555 93 H HN 0.037 nan 8.280 nan 0.000 0.512 94 P HA -0.111 nan 4.420 nan 0.000 0.218 94 P C 1.706 179.062 177.300 0.093 0.000 1.149 94 P CA 1.037 64.194 63.100 0.095 0.000 0.817 94 P CB 0.215 31.947 31.700 0.053 0.000 0.785 95 G N 0.752 109.614 108.800 0.104 0.000 2.421 95 G HA2 -0.196 3.721 3.960 -0.073 0.000 0.216 95 G HA3 -0.196 3.721 3.960 -0.073 0.000 0.216 95 G C 1.731 176.684 174.900 0.089 0.000 1.171 95 G CA 0.466 45.611 45.100 0.076 0.000 0.775 95 G HN 0.211 nan 8.290 nan 0.000 0.543 96 L N 0.689 122.023 121.223 0.185 0.000 2.046 96 L HA -0.078 4.218 4.340 -0.073 0.000 0.208 96 L C 3.450 180.486 176.870 0.278 0.000 1.077 96 L CA 1.031 56.040 54.840 0.281 0.000 0.747 96 L CB -0.424 41.878 42.059 0.405 0.000 0.896 96 L HN 0.318 nan 8.230 nan 0.000 0.432 97 A N 0.053 123.007 122.820 0.224 0.000 1.883 97 A HA -0.234 4.042 4.320 -0.073 0.000 0.217 97 A C 2.497 180.025 177.584 -0.093 0.000 1.186 97 A CA 1.974 53.996 52.037 -0.024 0.000 0.624 97 A CB -0.788 18.237 19.000 0.042 0.000 0.822 97 A HN 0.426 nan 8.150 nan 0.000 0.444 98 A N -0.642 122.155 122.820 -0.038 0.000 1.969 98 A HA -0.130 4.147 4.320 -0.073 0.000 0.218 98 A C 2.212 179.718 177.584 -0.129 0.000 1.169 98 A CA 1.628 53.623 52.037 -0.069 0.000 0.635 98 A CB -0.473 18.503 19.000 -0.040 0.000 0.810 98 A HN 0.566 nan 8.150 nan 0.000 0.445 99 R N -1.861 118.529 120.500 -0.183 0.000 2.120 99 R HA -0.150 4.147 4.340 -0.073 0.000 0.234 99 R C 0.565 176.526 176.300 -0.565 0.000 1.123 99 R CA 1.579 57.447 56.100 -0.387 0.000 0.975 99 R CB -0.231 29.759 30.300 -0.516 0.000 0.866 99 R HN 0.574 nan 8.270 nan 0.000 0.446 100 Y N -0.747 119.494 120.300 -0.099 0.000 2.607 100 Y HA 0.327 4.863 4.550 -0.024 0.000 0.266 100 Y C 1.117 176.896 175.900 -0.203 0.000 1.178 100 Y CA 0.066 58.075 58.100 -0.152 0.000 1.226 100 Y CB 0.883 39.238 38.460 -0.176 0.000 1.144 100 Y HN 0.285 nan 8.280 nan 0.000 0.528 101 G N 0.387 109.128 108.800 -0.099 0.000 2.198 101 G HA2 -0.282 3.635 3.960 -0.073 0.000 0.260 101 G HA3 -0.282 3.635 3.960 -0.073 0.000 0.260 101 G C -0.105 174.731 174.900 -0.108 0.000 1.025 101 G CA 0.322 45.367 45.100 -0.091 0.000 0.769 101 G HN 0.150 nan 8.290 nan 0.000 0.507 102 V N 0.261 120.069 119.914 -0.176 0.000 2.381 102 V HA 0.278 4.354 4.120 -0.073 0.000 0.257 102 V C 1.521 177.565 176.094 -0.084 0.000 1.057 102 V CA 0.597 62.781 62.300 -0.193 0.000 1.013 102 V CB 0.719 32.280 31.823 -0.436 0.000 1.069 102 V HN 0.464 nan 8.190 nan 0.000 0.484 103 R N 2.357 122.836 120.500 -0.036 0.000 2.397 103 R HA 0.224 4.521 4.340 -0.073 0.000 0.241 103 R C 0.338 176.664 176.300 0.044 0.000 0.914 103 R CA 0.239 56.342 56.100 0.006 0.000 1.071 103 R CB 0.765 31.066 30.300 0.001 0.000 1.116 103 R HN 0.775 nan 8.270 nan 0.000 0.524 104 S N -1.005 114.724 115.700 0.048 0.000 2.547 104 S HA 0.530 4.957 4.470 -0.073 0.000 0.270 104 S C -0.663 173.991 174.600 0.090 0.000 1.150 104 S CA -0.936 57.318 58.200 0.089 0.000 0.850 104 S CB 1.891 65.139 63.200 0.080 0.000 1.118 104 S HN -0.058 nan 8.310 nan 0.000 0.461 105 V N -1.208 118.772 119.914 0.109 0.000 2.823 105 V HA 0.889 4.966 4.120 -0.073 0.000 0.312 105 V C -2.791 173.358 176.094 0.093 0.000 1.072 105 V CA -2.343 60.013 62.300 0.093 0.000 0.937 105 V CB 1.398 33.232 31.823 0.018 0.000 1.013 105 V HN 0.918 nan 8.190 nan 0.000 0.430 106 P HA 0.456 nan 4.420 nan 0.000 0.277 106 P C -0.570 176.822 177.300 0.153 0.000 1.240 106 P CA 0.060 63.242 63.100 0.137 0.000 0.798 106 P CB 1.437 33.210 31.700 0.123 0.000 0.979 107 T N 2.333 117.011 114.554 0.207 0.000 2.921 107 T HA 0.474 4.781 4.350 -0.073 0.000 0.297 107 T C -0.347 174.528 174.700 0.292 0.000 1.013 107 T CA -0.462 61.758 62.100 0.199 0.000 0.990 107 T CB 0.737 69.668 68.868 0.107 0.000 1.023 107 T HN 0.204 nan 8.240 nan 0.000 0.447 108 L N 3.061 124.444 121.223 0.266 0.000 2.313 108 L HA 0.734 5.030 4.340 -0.073 0.000 0.283 108 L C -0.704 176.295 176.870 0.215 0.000 1.013 108 L CA -1.124 53.891 54.840 0.291 0.000 0.816 108 L CB 1.720 43.988 42.059 0.348 0.000 1.236 108 L HN 0.315 nan 8.230 nan 0.000 0.419 109 V N 4.357 124.388 119.914 0.194 0.000 2.409 109 V HA 0.350 4.427 4.120 -0.073 0.000 0.291 109 V C -0.286 175.802 176.094 -0.011 0.000 1.020 109 V CA -0.558 61.733 62.300 -0.016 0.000 0.848 109 V CB 2.211 34.032 31.823 -0.003 0.000 0.990 109 V HN 0.458 nan 8.190 nan 0.000 0.430 110 L N 5.838 126.933 121.223 -0.214 0.000 2.289 110 L HA 0.688 4.984 4.340 -0.073 0.000 0.285 110 L C -1.051 175.640 176.870 -0.297 0.000 1.049 110 L CA 0.402 55.166 54.840 -0.126 0.000 0.804 110 L CB 0.738 42.693 42.059 -0.175 0.000 1.195 110 L HN 0.432 nan 8.230 nan 0.000 0.428 111 F N 4.194 124.060 119.950 -0.141 0.000 2.480 111 F HA 0.612 5.091 4.527 -0.081 0.000 0.329 111 F C 0.135 175.889 175.800 -0.076 0.000 1.091 111 F CA -0.595 57.340 58.000 -0.109 0.000 0.972 111 F CB 1.531 40.477 39.000 -0.091 0.000 1.150 111 F HN 0.400 nan 8.300 nan 0.000 0.467 112 R N 2.545 123.111 120.500 0.111 0.000 2.388 112 R HA 0.478 4.774 4.340 -0.073 0.000 0.314 112 R C -0.283 176.076 176.300 0.099 0.000 0.959 112 R CA -0.524 55.628 56.100 0.087 0.000 0.851 112 R CB 0.530 30.874 30.300 0.074 0.000 1.168 112 R HN 0.819 nan 8.270 nan 0.000 0.472 113 R N 3.118 123.669 120.500 0.086 0.000 3.422 113 R HA -0.202 4.095 4.340 -0.073 0.000 0.267 113 R C 0.571 176.923 176.300 0.086 0.000 1.074 113 R CA 0.782 56.924 56.100 0.069 0.000 0.718 113 R CB -1.803 28.532 30.300 0.059 0.000 1.157 113 R HN 1.183 nan 8.270 nan 0.000 0.440 114 G N -1.874 106.995 108.800 0.115 0.000 2.162 114 G HA2 -0.286 3.630 3.960 -0.073 0.000 0.260 114 G HA3 -0.286 3.630 3.960 -0.073 0.000 0.260 114 G C 0.090 175.169 174.900 0.299 0.000 0.976 114 G CA 0.351 45.531 45.100 0.134 0.000 0.655 114 G HN 0.951 nan 8.290 nan 0.000 0.533 115 A N 0.628 123.620 122.820 0.287 0.000 2.331 115 A HA 0.856 5.133 4.320 -0.073 0.000 0.320 115 A C -2.267 175.328 177.584 0.018 0.000 1.138 115 A CA -1.543 50.621 52.037 0.212 0.000 0.790 115 A CB 1.978 21.036 19.000 0.096 0.000 1.206 115 A HN 0.154 nan 8.150 nan 0.000 0.470 116 P HA 0.160 nan 4.420 nan 0.000 0.271 116 P C 0.647 177.718 177.300 -0.382 0.000 1.220 116 P CA 0.205 62.842 63.100 -0.772 0.000 0.768 116 P CB 1.140 32.405 31.700 -0.724 0.000 0.848 117 V N 0.298 119.968 119.914 -0.406 0.000 3.473 117 V HA 0.665 4.742 4.120 -0.073 0.000 0.253 117 V C 0.459 176.359 176.094 -0.323 0.000 1.340 117 V CA 0.515 62.663 62.300 -0.253 0.000 1.103 117 V CB -0.129 31.611 31.823 -0.138 0.000 0.881 117 V HN 0.636 nan 8.190 nan 0.000 0.451 118 A N -0.368 122.129 122.820 -0.539 0.000 2.594 118 A HA 0.823 5.099 4.320 -0.073 0.000 0.295 118 A C -0.595 176.437 177.584 -0.921 0.000 1.071 118 A CA -0.166 51.425 52.037 -0.743 0.000 0.685 118 A CB 1.779 20.199 19.000 -0.967 0.000 1.285 118 A HN 0.204 nan 8.150 nan 0.000 0.405 119 T N 1.609 115.587 114.554 -0.960 0.000 2.916 119 T HA 0.622 4.928 4.350 -0.073 0.000 0.298 119 T C -1.501 172.740 174.700 -0.765 0.000 1.031 119 T CA -0.189 61.500 62.100 -0.685 0.000 0.993 119 T CB 0.798 69.466 68.868 -0.333 0.000 1.045 119 T HN 0.512 nan 8.240 nan 0.000 0.454 120 W N 2.303 123.600 121.300 -0.006 0.000 2.683 120 W HA 0.563 5.186 4.660 -0.062 0.000 0.329 120 W C -0.951 175.582 176.519 0.023 0.000 1.037 120 W CA -0.860 56.491 57.345 0.010 0.000 1.232 120 W CB 1.483 30.951 29.460 0.013 0.000 1.390 120 W HN 0.289 nan 8.180 nan 0.000 0.465 121 V N 2.999 123.027 119.914 0.190 0.000 2.407 121 V HA 0.800 4.876 4.120 -0.073 0.000 0.278 121 V C 0.618 176.792 176.094 0.133 0.000 1.037 121 V CA 0.047 62.424 62.300 0.129 0.000 0.900 121 V CB 0.768 32.636 31.823 0.075 0.000 0.983 121 V HN 0.802 nan 8.190 nan 0.000 0.459 122 G N 3.895 112.767 108.800 0.121 0.000 2.690 122 G HA2 0.307 4.224 3.960 -0.073 0.000 0.686 122 G HA3 0.307 4.224 3.960 -0.073 0.000 0.686 122 G C -0.210 174.747 174.900 0.094 0.000 1.277 122 G CA -0.444 44.717 45.100 0.100 0.000 0.799 122 G HN 1.497 nan 8.290 nan 0.000 0.613 123 A N 0.572 123.435 122.820 0.072 0.000 2.445 123 A HA 0.768 5.045 4.320 -0.073 0.000 0.242 123 A C 0.833 178.439 177.584 0.036 0.000 1.075 123 A CA 1.152 53.220 52.037 0.052 0.000 0.777 123 A CB 0.571 19.596 19.000 0.042 0.000 1.013 123 A HN 1.974 nan 8.150 nan 0.000 0.493 124 S N 1.752 117.460 115.700 0.013 0.000 2.546 124 S HA 0.636 5.063 4.470 -0.073 0.000 0.274 124 S C -2.752 171.833 174.600 -0.024 0.000 1.121 124 S CA -0.724 57.471 58.200 -0.010 0.000 0.887 124 S CB 1.607 64.783 63.200 -0.039 0.000 1.094 124 S HN 0.639 nan 8.310 nan 0.000 0.474 125 P HA 0.172 nan 4.420 nan 0.000 0.269 125 P C 0.841 178.117 177.300 -0.040 0.000 1.217 125 P CA -0.329 62.755 63.100 -0.025 0.000 0.783 125 P CB 0.461 32.148 31.700 -0.021 0.000 0.898 126 R N 2.594 123.074 120.500 -0.034 0.000 2.091 126 R HA -0.195 4.101 4.340 -0.073 0.000 0.238 126 R C 2.059 178.332 176.300 -0.045 0.000 1.136 126 R CA 1.810 57.888 56.100 -0.038 0.000 0.959 126 R CB -0.197 30.088 30.300 -0.024 0.000 0.856 126 R HN 0.499 nan 8.270 nan 0.000 0.437 127 R N -0.096 120.382 120.500 -0.038 0.000 2.092 127 R HA -0.037 4.259 4.340 -0.073 0.000 0.231 127 R C 1.993 178.258 176.300 -0.059 0.000 1.119 127 R CA 1.492 57.569 56.100 -0.038 0.000 0.970 127 R CB -0.710 29.573 30.300 -0.027 0.000 0.864 127 R HN 0.065 nan 8.270 nan 0.000 0.440 128 V N 2.086 121.958 119.914 -0.070 0.000 2.343 128 V HA -0.213 3.864 4.120 -0.073 0.000 0.247 128 V C 2.561 178.554 176.094 -0.167 0.000 1.051 128 V CA 1.670 63.912 62.300 -0.098 0.000 1.036 128 V CB -0.470 31.302 31.823 -0.084 0.000 0.654 128 V HN 0.289 nan 8.190 nan 0.000 0.451 129 L N -0.470 120.645 121.223 -0.180 0.000 2.046 129 L HA -0.173 4.124 4.340 -0.073 0.000 0.208 129 L C 2.779 179.517 176.870 -0.220 0.000 1.077 129 L CA 1.520 56.204 54.840 -0.261 0.000 0.747 129 L CB -0.646 41.303 42.059 -0.184 0.000 0.896 129 L HN 0.381 nan 8.230 nan 0.000 0.432 130 E N 0.203 120.330 120.200 -0.122 0.000 2.058 130 E HA -0.262 4.045 4.350 -0.073 0.000 0.194 130 E C 2.024 178.574 176.600 -0.084 0.000 0.997 130 E CA 1.462 57.818 56.400 -0.073 0.000 0.801 130 E CB -0.140 29.546 29.700 -0.023 0.000 0.746 130 E HN 0.588 nan 8.360 nan 0.000 0.450 131 E N 0.307 120.453 120.200 -0.089 0.000 2.110 131 E HA -0.146 4.160 4.350 -0.073 0.000 0.193 131 E C 2.225 178.777 176.600 -0.081 0.000 0.988 131 E CA 0.624 56.981 56.400 -0.071 0.000 0.804 131 E CB -0.051 29.613 29.700 -0.061 0.000 0.745 131 E HN 0.145 nan 8.360 nan 0.000 0.458 132 R N 0.290 120.688 120.500 -0.169 0.000 2.092 132 R HA -0.047 4.249 4.340 -0.073 0.000 0.231 132 R C 2.362 178.657 176.300 -0.009 0.000 1.119 132 R CA 0.838 56.823 56.100 -0.192 0.000 0.970 132 R CB -0.126 29.734 30.300 -0.732 0.000 0.864 132 R HN 0.166 nan 8.270 nan 0.000 0.440 133 L N -0.159 121.013 121.223 -0.085 0.000 2.179 133 L HA -0.032 4.265 4.340 -0.073 0.000 0.208 133 L C 2.637 179.562 176.870 0.091 0.000 1.096 133 L CA 0.664 55.541 54.840 0.063 0.000 0.779 133 L CB -0.315 41.696 42.059 -0.080 0.000 0.922 133 L HN 0.148 nan 8.230 nan 0.000 0.443 134 R N 0.815 121.310 120.500 -0.009 0.000 2.115 134 R HA -0.207 4.090 4.340 -0.073 0.000 0.239 134 R C -0.477 175.803 176.300 -0.033 0.000 1.133 134 R CA 2.352 58.432 56.100 -0.033 0.000 0.935 134 R CB -1.261 29.019 30.300 -0.034 0.000 0.853 134 R HN 0.196 nan 8.270 nan 0.000 0.433 135 P HA -0.171 nan 4.420 nan 0.000 0.217 135 P C 0.505 177.674 177.300 -0.219 0.000 1.148 135 P CA 1.505 64.492 63.100 -0.188 0.000 0.828 135 P CB -0.143 31.375 31.700 -0.304 0.000 0.783 136 Y N -1.070 119.241 120.300 0.018 0.000 2.263 136 Y HA -0.043 4.465 4.550 -0.070 0.000 0.292 136 Y C 2.371 178.269 175.900 -0.003 0.000 1.130 136 Y CA 0.818 58.933 58.100 0.025 0.000 1.179 136 Y CB -1.251 37.245 38.460 0.060 0.000 0.998 136 Y HN -0.155 nan 8.280 nan 0.000 0.532 137 L N -0.217 121.068 121.223 0.103 0.000 2.141 137 L HA -0.178 4.119 4.340 -0.073 0.000 0.209 137 L C 1.392 178.270 176.870 0.014 0.000 1.094 137 L CA 1.467 56.317 54.840 0.016 0.000 0.763 137 L CB -0.294 41.705 42.059 -0.099 0.000 0.908 137 L HN 0.262 nan 8.230 nan 0.000 0.437 138 E N -0.523 119.677 120.200 0.000 0.000 2.444 138 E HA 0.198 4.504 4.350 -0.073 0.000 0.191 138 E C 0.592 177.187 176.600 -0.009 0.000 1.041 138 E CA -0.072 56.325 56.400 -0.005 0.000 0.883 138 E CB 0.531 30.221 29.700 -0.017 0.000 1.024 138 E HN 0.418 nan 8.360 nan 0.000 0.470 139 G N 0.000 108.799 108.800 -0.002 0.000 5.446 139 G HA2 0.000 3.916 3.960 -0.073 0.000 0.244 139 G HA3 0.000 3.916 3.960 -0.073 0.000 0.244 139 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925