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 3bps_1_P DATA FIRST_RESID 61 DATA SEQUENCE TATFHRCAKD PWRLPGTYVV VLKEETHLSQ SERTARRLQA QAARRGYLTK DATA SEQUENCE ILHVFHGLLP GFLVKMSGDL LELALKLPHV DYIEEDSSVF AQ 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.720 174.700 0.034 0.000 1.109 61 T CA 0.000 62.112 62.100 0.021 0.000 1.349 61 T CB 0.000 68.875 68.868 0.012 0.000 0.612 62 A N 2.385 125.222 122.820 0.029 0.000 2.301 62 A HA 0.801 5.117 4.320 -0.007 0.000 0.312 62 A C 0.511 178.118 177.584 0.038 0.000 1.182 62 A CA -0.191 51.875 52.037 0.048 0.000 0.826 62 A CB 0.490 19.510 19.000 0.034 0.000 1.134 62 A HN 1.028 nan 8.150 nan 0.000 0.501 63 T N -0.951 113.632 114.554 0.048 0.000 2.950 63 T HA 0.700 5.045 4.350 -0.007 0.000 0.288 63 T C -0.663 173.973 174.700 -0.105 0.000 1.035 63 T CA -0.511 61.554 62.100 -0.059 0.000 1.028 63 T CB 1.186 69.963 68.868 -0.152 0.000 1.109 63 T HN 0.658 nan 8.240 nan 0.000 0.514 64 F N 1.769 121.500 119.950 -0.365 0.000 2.495 64 F HA 0.582 5.104 4.527 -0.007 0.000 0.327 64 F C -0.646 174.897 175.800 -0.428 0.000 1.103 64 F CA -0.924 56.901 58.000 -0.291 0.000 0.949 64 F CB 1.206 40.127 39.000 -0.133 0.000 1.142 64 F HN 0.666 nan 8.300 nan 0.000 0.457 65 H N 4.699 123.278 119.070 -0.820 0.000 2.768 65 H HA 0.586 5.137 4.556 -0.007 0.000 0.371 65 H C -0.917 173.906 175.328 -0.841 0.000 1.151 65 H CA -0.845 54.819 56.048 -0.641 0.000 1.165 65 H CB 2.290 31.881 29.762 -0.284 0.000 1.722 65 H HN 0.748 nan 8.280 nan 0.000 0.543 66 R N -0.022 120.256 120.500 -0.370 0.000 2.774 66 R HA 0.511 4.847 4.340 -0.007 0.000 0.272 66 R C -0.807 175.465 176.300 -0.047 0.000 1.000 66 R CA -0.782 55.206 56.100 -0.186 0.000 0.906 66 R CB 0.807 31.049 30.300 -0.095 0.000 1.227 66 R HN 0.512 nan 8.270 nan 0.000 0.468 67 C N 1.518 120.828 119.300 0.018 0.000 2.642 67 C HA 0.346 4.802 4.460 -0.007 0.000 0.420 67 C C 1.821 176.829 174.990 0.031 0.000 1.349 67 C CA 0.521 59.571 59.018 0.054 0.000 1.821 67 C CB -0.372 27.447 27.740 0.131 0.000 2.637 67 C HN 0.917 nan 8.230 nan 0.000 0.605 68 A N 4.466 127.292 122.820 0.010 0.000 2.119 68 A HA 0.102 4.417 4.320 -0.007 0.000 0.216 68 A C 1.031 178.578 177.584 -0.061 0.000 1.152 68 A CA 0.790 52.815 52.037 -0.020 0.000 0.708 68 A CB -0.151 18.832 19.000 -0.029 0.000 0.805 68 A HN 0.885 nan 8.150 nan 0.000 0.460 69 K N 1.017 121.365 120.400 -0.087 0.000 2.250 69 K HA 0.287 4.602 4.320 -0.007 0.000 0.280 69 K C -0.432 176.080 176.600 -0.146 0.000 1.098 69 K CA -0.120 56.021 56.287 -0.244 0.000 0.916 69 K CB 0.864 33.015 32.500 -0.582 0.000 1.209 69 K HN 0.242 nan 8.250 nan 0.000 0.461 70 D N 2.855 123.189 120.400 -0.109 0.000 2.149 70 D HA -0.145 4.491 4.640 -0.007 0.000 0.198 70 D C -0.800 175.514 176.300 0.024 0.000 0.990 70 D CA 1.201 55.190 54.000 -0.018 0.000 0.839 70 D CB -0.180 40.613 40.800 -0.013 0.000 0.948 70 D HN 0.455 nan 8.370 nan 0.000 0.460 71 P HA -0.095 nan 4.420 nan 0.000 0.234 71 P C 0.213 177.733 177.300 0.367 0.000 1.167 71 P CA 0.771 63.932 63.100 0.102 0.000 0.763 71 P CB 0.015 31.737 31.700 0.036 0.000 0.835 72 W N 0.264 121.626 121.300 0.103 0.000 3.127 72 W HA 0.271 4.928 4.660 -0.006 0.000 0.344 72 W C 0.775 177.336 176.519 0.071 0.000 1.151 72 W CA -0.864 56.563 57.345 0.137 0.000 1.765 72 W CB -0.595 28.975 29.460 0.183 0.000 1.085 72 W HN -0.123 nan 8.180 nan 0.000 0.596 73 R N 1.474 122.125 120.500 0.251 0.000 2.491 73 R HA 0.260 4.596 4.340 -0.007 0.000 0.283 73 R C -0.033 176.332 176.300 0.109 0.000 1.072 73 R CA 0.076 56.267 56.100 0.152 0.000 1.048 73 R CB 0.561 30.935 30.300 0.124 0.000 0.983 73 R HN -0.123 nan 8.270 nan 0.000 0.450 74 L N 5.405 126.660 121.223 0.053 0.000 2.603 74 L HA 0.303 4.639 4.340 -0.007 0.000 0.242 74 L C -2.033 174.805 176.870 -0.055 0.000 1.169 74 L CA -2.091 52.751 54.840 0.002 0.000 1.029 74 L CB 0.800 42.841 42.059 -0.030 0.000 1.361 74 L HN 0.332 nan 8.230 nan 0.000 0.439 75 P HA 0.111 nan 4.420 nan 0.000 0.269 75 P C 0.958 178.206 177.300 -0.086 0.000 1.209 75 P CA 0.701 63.793 63.100 -0.013 0.000 0.776 75 P CB 1.250 33.011 31.700 0.102 0.000 0.876 76 G N 0.734 109.426 108.800 -0.179 0.000 2.213 76 G HA2 -0.145 3.810 3.960 -0.007 0.000 0.226 76 G HA3 -0.145 3.810 3.960 -0.007 0.000 0.226 76 G C -0.064 174.695 174.900 -0.235 0.000 0.992 76 G CA 0.074 45.141 45.100 -0.054 0.000 0.632 76 G HN 0.723 nan 8.290 nan 0.000 0.511 77 T N 0.434 114.610 114.554 -0.631 0.000 2.881 77 T HA 0.672 5.018 4.350 -0.007 0.000 0.290 77 T C -1.407 172.856 174.700 -0.728 0.000 1.000 77 T CA -0.327 61.513 62.100 -0.433 0.000 0.978 77 T CB 1.908 70.672 68.868 -0.173 0.000 0.997 77 T HN 0.319 nan 8.240 nan 0.000 0.443 78 Y N 0.389 120.767 120.300 0.131 0.000 2.470 78 Y HA 0.521 5.067 4.550 -0.007 0.000 0.341 78 Y C -0.414 175.556 175.900 0.116 0.000 1.021 78 Y CA -1.297 56.886 58.100 0.139 0.000 1.025 78 Y CB 1.558 40.105 38.460 0.145 0.000 1.266 78 Y HN 0.351 nan 8.280 nan 0.000 0.448 79 V N 4.107 124.158 119.914 0.229 0.000 2.348 79 V HA 0.303 4.419 4.120 -0.007 0.000 0.270 79 V C -0.290 175.789 176.094 -0.026 0.000 1.037 79 V CA -0.838 61.532 62.300 0.117 0.000 0.872 79 V CB 0.851 32.712 31.823 0.064 0.000 1.002 79 V HN 0.554 nan 8.190 nan 0.000 0.464 80 V N 6.360 126.134 119.914 -0.232 0.000 2.368 80 V HA 0.259 4.375 4.120 -0.007 0.000 0.266 80 V C 0.142 175.937 176.094 -0.498 0.000 1.045 80 V CA -0.380 61.642 62.300 -0.464 0.000 0.899 80 V CB 1.419 32.695 31.823 -0.912 0.000 1.006 80 V HN 0.627 nan 8.190 nan 0.000 0.470 81 V N 7.344 126.961 119.914 -0.496 0.000 2.364 81 V HA 0.396 4.511 4.120 -0.007 0.000 0.272 81 V C 0.198 176.052 176.094 -0.400 0.000 1.036 81 V CA -0.337 61.631 62.300 -0.552 0.000 0.880 81 V CB 1.193 32.397 31.823 -1.030 0.000 0.991 81 V HN 0.627 nan 8.190 nan 0.000 0.460 82 L N 3.982 125.062 121.223 -0.238 0.000 2.416 82 L HA 0.492 4.828 4.340 -0.007 0.000 0.262 82 L C 0.643 177.466 176.870 -0.078 0.000 1.093 82 L CA -0.845 53.931 54.840 -0.107 0.000 0.801 82 L CB 0.723 42.767 42.059 -0.026 0.000 1.191 82 L HN 0.494 nan 8.230 nan 0.000 0.459 83 K N 0.613 121.001 120.400 -0.020 0.000 2.440 83 K HA -0.030 4.286 4.320 -0.007 0.000 0.270 83 K C 0.830 177.402 176.600 -0.047 0.000 0.980 83 K CA 0.063 56.344 56.287 -0.011 0.000 0.953 83 K CB 0.559 33.073 32.500 0.024 0.000 0.925 83 K HN 0.502 nan 8.250 nan 0.000 0.497 84 E N 1.578 121.755 120.200 -0.038 0.000 2.153 84 E HA -0.238 4.107 4.350 -0.007 0.000 0.194 84 E C 1.704 178.245 176.600 -0.099 0.000 0.988 84 E CA 1.127 57.496 56.400 -0.052 0.000 0.811 84 E CB 0.088 29.773 29.700 -0.026 0.000 0.746 84 E HN 0.620 nan 8.360 nan 0.000 0.466 85 E N 1.358 121.486 120.200 -0.120 0.000 2.219 85 E HA -0.150 4.196 4.350 -0.007 0.000 0.198 85 E C 0.134 176.487 176.600 -0.412 0.000 0.998 85 E CA 0.948 57.222 56.400 -0.210 0.000 0.818 85 E CB -0.461 29.140 29.700 -0.165 0.000 0.741 85 E HN -0.008 nan 8.360 nan 0.000 0.477 86 T N 2.298 116.656 114.554 -0.327 0.000 2.829 86 T HA 0.102 4.448 4.350 -0.007 0.000 0.293 86 T C -0.316 174.191 174.700 -0.321 0.000 0.970 86 T CA 0.086 61.960 62.100 -0.378 0.000 1.168 86 T CB 0.058 68.790 68.868 -0.225 0.000 0.911 86 T HN 0.242 nan 8.240 nan 0.000 0.535 87 H N 1.261 120.265 119.070 -0.110 0.000 2.546 87 H HA 0.239 4.791 4.556 -0.007 0.000 0.365 87 H C 1.284 176.569 175.328 -0.072 0.000 1.220 87 H CA -1.098 54.907 56.048 -0.072 0.000 1.386 87 H CB 0.556 30.281 29.762 -0.062 0.000 1.510 87 H HN 0.369 nan 8.280 nan 0.000 0.591 88 L N 1.212 122.472 121.223 0.063 0.000 2.081 88 L HA -0.246 4.090 4.340 -0.007 0.000 0.212 88 L C 2.196 179.053 176.870 -0.023 0.000 1.080 88 L CA 2.094 56.905 54.840 -0.047 0.000 0.754 88 L CB -0.843 41.139 42.059 -0.128 0.000 0.893 88 L HN 0.787 nan 8.230 nan 0.000 0.433 89 S N -1.383 114.326 115.700 0.015 0.000 2.356 89 S HA -0.283 4.183 4.470 -0.007 0.000 0.223 89 S C 1.870 176.485 174.600 0.026 0.000 1.032 89 S CA 1.334 59.541 58.200 0.011 0.000 1.005 89 S CB -0.818 62.390 63.200 0.014 0.000 0.867 89 S HN 0.680 nan 8.310 nan 0.000 0.449 90 Q N 0.734 120.556 119.800 0.037 0.000 2.124 90 Q HA -0.036 4.299 4.340 -0.007 0.000 0.202 90 Q C 2.466 178.521 176.000 0.093 0.000 0.977 90 Q CA 1.428 57.254 55.803 0.040 0.000 0.850 90 Q CB -0.367 28.285 28.738 -0.144 0.000 0.901 90 Q HN 0.611 nan 8.270 nan 0.000 0.429 91 S N 0.424 116.164 115.700 0.066 0.000 2.368 91 S HA -0.162 4.304 4.470 -0.007 0.000 0.224 91 S C 1.657 176.313 174.600 0.093 0.000 1.029 91 S CA 1.178 59.461 58.200 0.138 0.000 0.988 91 S CB 0.037 63.290 63.200 0.088 0.000 0.838 91 S HN 0.331 nan 8.310 nan 0.000 0.462 92 E N 0.258 120.455 120.200 -0.005 0.000 2.112 92 E HA -0.030 4.316 4.350 -0.007 0.000 0.190 92 E C 2.346 178.891 176.600 -0.091 0.000 0.979 92 E CA 0.392 56.742 56.400 -0.083 0.000 0.814 92 E CB -0.062 29.595 29.700 -0.071 0.000 0.762 92 E HN 0.306 nan 8.360 nan 0.000 0.460 93 R N 0.536 121.023 120.500 -0.023 0.000 2.070 93 R HA -0.136 4.200 4.340 -0.007 0.000 0.233 93 R C 2.113 178.408 176.300 -0.009 0.000 1.137 93 R CA 1.952 58.048 56.100 -0.006 0.000 0.945 93 R CB -0.372 29.952 30.300 0.039 0.000 0.845 93 R HN 0.101 nan 8.270 nan 0.000 0.430 94 T N 0.954 115.543 114.554 0.058 0.000 2.665 94 T HA -0.211 4.134 4.350 -0.007 0.000 0.268 94 T C 1.840 176.504 174.700 -0.059 0.000 1.035 94 T CA 1.666 63.826 62.100 0.100 0.000 1.151 94 T CB -0.411 68.635 68.868 0.296 0.000 0.862 94 T HN 0.498 nan 8.240 nan 0.000 0.438 95 A N 1.511 124.090 122.820 -0.402 0.000 1.908 95 A HA -0.139 4.177 4.320 -0.007 0.000 0.218 95 A C 2.402 179.751 177.584 -0.391 0.000 1.181 95 A CA 1.535 53.029 52.037 -0.905 0.000 0.627 95 A CB -0.519 17.759 19.000 -1.203 0.000 0.818 95 A HN 0.404 nan 8.150 nan 0.000 0.445 96 R N -1.194 119.169 120.500 -0.229 0.000 2.073 96 R HA -0.077 4.259 4.340 -0.007 0.000 0.234 96 R C 2.557 178.805 176.300 -0.086 0.000 1.134 96 R CA 1.356 57.378 56.100 -0.130 0.000 0.952 96 R CB -0.309 29.939 30.300 -0.086 0.000 0.850 96 R HN 0.486 nan 8.270 nan 0.000 0.433 97 R N 0.686 121.147 120.500 -0.066 0.000 2.083 97 R HA -0.185 4.151 4.340 -0.007 0.000 0.237 97 R C 2.312 178.596 176.300 -0.028 0.000 1.137 97 R CA 1.480 57.561 56.100 -0.032 0.000 0.951 97 R CB -0.415 29.878 30.300 -0.013 0.000 0.851 97 R HN 0.103 nan 8.270 nan 0.000 0.434 98 L N 1.475 122.679 121.223 -0.032 0.000 1.989 98 L HA -0.232 4.103 4.340 -0.007 0.000 0.211 98 L C 2.168 179.027 176.870 -0.019 0.000 1.071 98 L CA 1.845 56.680 54.840 -0.008 0.000 0.749 98 L CB -0.639 41.442 42.059 0.037 0.000 0.890 98 L HN 0.217 nan 8.230 nan 0.000 0.431 99 Q N -0.735 119.038 119.800 -0.044 0.000 2.152 99 Q HA -0.233 4.103 4.340 -0.007 0.000 0.206 99 Q C 2.168 178.165 176.000 -0.005 0.000 0.985 99 Q CA 1.810 57.599 55.803 -0.023 0.000 0.863 99 Q CB -0.376 28.334 28.738 -0.046 0.000 0.904 99 Q HN 0.730 nan 8.270 nan 0.000 0.422 100 A N 0.833 123.645 122.820 -0.014 0.000 1.897 100 A HA -0.196 4.120 4.320 -0.007 0.000 0.215 100 A C 1.963 179.551 177.584 0.008 0.000 1.181 100 A CA 1.123 53.158 52.037 -0.004 0.000 0.620 100 A CB -0.355 18.638 19.000 -0.011 0.000 0.821 100 A HN 0.320 nan 8.150 nan 0.000 0.443 101 Q N -0.540 119.262 119.800 0.003 0.000 2.084 101 Q HA -0.112 4.224 4.340 -0.007 0.000 0.202 101 Q C 2.425 178.441 176.000 0.027 0.000 0.978 101 Q CA 1.359 57.166 55.803 0.008 0.000 0.844 101 Q CB -0.370 28.364 28.738 -0.007 0.000 0.898 101 Q HN 0.681 nan 8.270 nan 0.000 0.426 102 A N 1.137 123.974 122.820 0.029 0.000 1.873 102 A HA -0.103 4.213 4.320 -0.007 0.000 0.215 102 A C 2.306 179.976 177.584 0.143 0.000 1.186 102 A CA 1.561 53.642 52.037 0.073 0.000 0.616 102 A CB -0.786 18.242 19.000 0.047 0.000 0.823 102 A HN 0.393 nan 8.150 nan 0.000 0.442 103 A N -0.523 122.348 122.820 0.086 0.000 1.972 103 A HA -0.138 4.178 4.320 -0.007 0.000 0.219 103 A C 2.149 179.767 177.584 0.056 0.000 1.169 103 A CA 1.301 53.379 52.037 0.069 0.000 0.635 103 A CB -0.421 18.602 19.000 0.037 0.000 0.810 103 A HN 0.418 nan 8.150 nan 0.000 0.446 104 R N -0.572 119.958 120.500 0.051 0.000 2.189 104 R HA 0.006 4.342 4.340 -0.007 0.000 0.223 104 R C 1.622 177.954 176.300 0.053 0.000 1.092 104 R CA 1.030 57.153 56.100 0.039 0.000 0.989 104 R CB -0.300 30.017 30.300 0.028 0.000 0.876 104 R HN 0.487 nan 8.270 nan 0.000 0.457 105 R N -0.558 120.005 120.500 0.106 0.000 2.317 105 R HA 0.078 4.414 4.340 -0.007 0.000 0.208 105 R C 0.734 177.078 176.300 0.073 0.000 0.914 105 R CA 0.579 56.772 56.100 0.154 0.000 1.060 105 R CB 0.448 30.923 30.300 0.291 0.000 1.015 105 R HN 0.364 nan 8.270 nan 0.000 0.498 106 G N -0.056 108.760 108.800 0.027 0.000 2.137 106 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.237 106 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.237 106 G C -0.505 174.277 174.900 -0.198 0.000 1.002 106 G CA -0.249 44.792 45.100 -0.098 0.000 0.702 106 G HN 0.279 nan 8.290 nan 0.000 0.515 107 Y N -0.587 119.716 120.300 0.005 0.000 2.342 107 Y HA 0.629 5.174 4.550 -0.007 0.000 0.334 107 Y C 0.794 176.702 175.900 0.013 0.000 1.067 107 Y CA -1.259 56.847 58.100 0.011 0.000 1.128 107 Y CB 1.298 39.766 38.460 0.012 0.000 1.200 107 Y HN 0.041 nan 8.280 nan 0.000 0.464 108 L N 3.507 124.824 121.223 0.157 0.000 2.349 108 L HA 0.359 4.694 4.340 -0.007 0.000 0.275 108 L C 0.260 177.204 176.870 0.123 0.000 1.115 108 L CA 0.202 55.107 54.840 0.108 0.000 0.820 108 L CB 0.958 43.060 42.059 0.072 0.000 1.135 108 L HN 0.862 nan 8.230 nan 0.000 0.445 109 T N 1.252 115.858 114.554 0.087 0.000 2.906 109 T HA 0.517 4.862 4.350 -0.007 0.000 0.295 109 T C -0.600 174.134 174.700 0.057 0.000 1.061 109 T CA -0.933 61.215 62.100 0.081 0.000 1.000 109 T CB 2.642 71.552 68.868 0.070 0.000 1.103 109 T HN 0.508 nan 8.240 nan 0.000 0.486 110 K N 2.277 122.717 120.400 0.066 0.000 2.507 110 K HA 0.442 4.758 4.320 -0.007 0.000 0.252 110 K C -0.911 175.722 176.600 0.056 0.000 0.943 110 K CA -0.967 55.349 56.287 0.048 0.000 0.808 110 K CB 1.155 33.685 32.500 0.050 0.000 1.142 110 K HN 0.559 nan 8.250 nan 0.000 0.426 111 I N 7.034 127.615 120.570 0.019 0.000 2.347 111 I HA 0.020 4.186 4.170 -0.007 0.000 0.294 111 I C 1.326 177.466 176.117 0.039 0.000 1.090 111 I CA 0.170 61.483 61.300 0.020 0.000 1.314 111 I CB 0.354 38.304 38.000 -0.084 0.000 1.423 111 I HN 0.703 nan 8.210 nan 0.000 0.503 112 L N 5.423 126.697 121.223 0.084 0.000 2.240 112 L HA -0.014 4.321 4.340 -0.007 0.000 0.211 112 L C 0.430 177.359 176.870 0.098 0.000 1.106 112 L CA 0.792 55.678 54.840 0.077 0.000 0.793 112 L CB -0.319 41.789 42.059 0.081 0.000 0.927 112 L HN 0.652 nan 8.230 nan 0.000 0.446 113 H N -1.882 117.152 119.070 -0.059 0.000 3.140 113 H HA 0.402 4.954 4.556 -0.007 0.000 0.336 113 H C -1.591 173.630 175.328 -0.179 0.000 1.142 113 H CA -0.705 55.237 56.048 -0.177 0.000 1.308 113 H CB 1.344 30.899 29.762 -0.346 0.000 1.970 113 H HN -0.296 nan 8.280 nan 0.000 0.521 114 V N 5.550 125.104 119.914 -0.601 0.000 2.384 114 V HA 0.306 4.422 4.120 -0.007 0.000 0.287 114 V C -0.317 175.492 176.094 -0.476 0.000 1.020 114 V CA -0.548 61.552 62.300 -0.334 0.000 0.850 114 V CB 0.716 32.439 31.823 -0.166 0.000 0.987 114 V HN 0.590 nan 8.190 nan 0.000 0.436 115 F N 4.284 124.234 119.950 -0.000 0.000 2.472 115 F HA 0.389 4.912 4.527 -0.007 0.000 0.364 115 F C 0.897 176.739 175.800 0.070 0.000 1.090 115 F CA 0.034 58.114 58.000 0.133 0.000 1.188 115 F CB 0.238 39.332 39.000 0.156 0.000 1.105 115 F HN 0.564 nan 8.300 nan 0.000 0.536 116 H N 0.578 119.754 119.070 0.175 0.000 2.499 116 H HA 0.545 5.097 4.556 -0.007 0.000 0.352 116 H C 1.216 176.633 175.328 0.149 0.000 1.237 116 H CA -0.769 55.355 56.048 0.127 0.000 1.343 116 H CB 0.655 30.459 29.762 0.070 0.000 1.578 116 H HN 0.667 nan 8.280 nan 0.000 0.577 117 G N -0.144 108.795 108.800 0.231 0.000 3.246 117 G HA2 -0.389 3.567 3.960 -0.007 0.000 0.227 117 G HA3 -0.389 3.567 3.960 -0.007 0.000 0.227 117 G C 1.028 175.994 174.900 0.110 0.000 1.291 117 G CA 1.258 46.451 45.100 0.154 0.000 0.900 117 G HN 0.537 nan 8.290 nan 0.000 0.538 118 L N 0.775 122.071 121.223 0.121 0.000 2.286 118 L HA 0.675 5.011 4.340 -0.007 0.000 0.203 118 L C 0.949 177.824 176.870 0.008 0.000 1.068 118 L CA 1.880 56.755 54.840 0.059 0.000 0.811 118 L CB 0.215 42.307 42.059 0.055 0.000 0.989 118 L HN 0.876 nan 8.230 nan 0.000 0.467 119 L N -3.558 117.662 121.223 -0.005 0.000 2.465 119 L HA 0.715 5.051 4.340 -0.007 0.000 0.257 119 L C -2.862 174.001 176.870 -0.011 0.000 0.988 119 L CA -1.640 53.164 54.840 -0.060 0.000 0.827 119 L CB 1.553 43.507 42.059 -0.176 0.000 1.397 119 L HN -0.271 nan 8.230 nan 0.000 0.410 120 P HA 0.702 nan 4.420 nan 0.000 0.290 120 P C -0.168 177.125 177.300 -0.012 0.000 1.276 120 P CA 0.103 63.204 63.100 0.001 0.000 0.808 120 P CB 1.675 33.353 31.700 -0.036 0.000 0.966 121 G N 1.739 110.599 108.800 0.100 0.000 2.339 121 G HA2 0.416 4.372 3.960 -0.007 0.000 0.275 121 G HA3 0.416 4.372 3.960 -0.007 0.000 0.275 121 G C -1.815 173.286 174.900 0.336 0.000 1.323 121 G CA -0.690 44.445 45.100 0.059 0.000 0.927 121 G HN 0.559 nan 8.290 nan 0.000 0.486 122 F N -2.037 118.092 119.950 0.299 0.000 2.713 122 F HA 0.835 5.358 4.527 -0.007 0.000 0.311 122 F C -1.287 174.692 175.800 0.299 0.000 1.141 122 F CA -1.468 56.678 58.000 0.245 0.000 0.939 122 F CB 1.722 40.765 39.000 0.072 0.000 1.325 122 F HN 0.721 nan 8.300 nan 0.000 0.453 123 L N 2.890 124.381 121.223 0.446 0.000 2.296 123 L HA 0.848 5.184 4.340 -0.007 0.000 0.286 123 L C -1.446 175.638 176.870 0.356 0.000 1.023 123 L CA -0.729 54.326 54.840 0.358 0.000 0.812 123 L CB 1.445 43.665 42.059 0.269 0.000 1.223 123 L HN 0.787 nan 8.230 nan 0.000 0.421 124 V N 5.709 125.836 119.914 0.354 0.000 2.656 124 V HA 0.534 4.650 4.120 -0.007 0.000 0.307 124 V C -0.857 175.393 176.094 0.259 0.000 1.051 124 V CA -0.750 61.744 62.300 0.323 0.000 0.893 124 V CB 1.951 34.029 31.823 0.424 0.000 0.999 124 V HN 0.910 nan 8.190 nan 0.000 0.426 125 K N 8.160 128.670 120.400 0.184 0.000 2.263 125 K HA 0.800 5.116 4.320 -0.007 0.000 0.272 125 K C -0.644 176.061 176.600 0.175 0.000 1.033 125 K CA -0.540 55.839 56.287 0.153 0.000 0.884 125 K CB 0.939 33.494 32.500 0.091 0.000 1.107 125 K HN 0.877 nan 8.250 nan 0.000 0.460 126 M N 0.533 120.275 119.600 0.237 0.000 2.833 126 M HA 0.277 4.753 4.480 -0.007 0.000 0.270 126 M C -0.942 175.501 176.300 0.238 0.000 1.209 126 M CA -0.946 54.474 55.300 0.201 0.000 0.826 126 M CB 1.457 34.146 32.600 0.148 0.000 1.657 126 M HN 0.338 nan 8.290 nan 0.000 0.492 127 S N 0.319 116.111 115.700 0.154 0.000 2.552 127 S HA 0.297 4.763 4.470 -0.007 0.000 0.289 127 S C 1.293 175.915 174.600 0.037 0.000 1.304 127 S CA 0.656 58.932 58.200 0.126 0.000 1.063 127 S CB 0.571 63.867 63.200 0.160 0.000 0.848 127 S HN 0.925 nan 8.310 nan 0.000 0.499 128 G N 3.379 112.242 108.800 0.105 0.000 2.479 128 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.220 128 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.220 128 G C 0.905 175.692 174.900 -0.188 0.000 1.115 128 G CA 0.706 45.786 45.100 -0.032 0.000 0.757 128 G HN 0.808 nan 8.290 nan 0.000 0.560 129 D N 0.369 120.681 120.400 -0.147 0.000 2.271 129 D HA -0.074 4.562 4.640 -0.007 0.000 0.207 129 D C 2.198 178.303 176.300 -0.326 0.000 0.983 129 D CA 0.536 54.418 54.000 -0.197 0.000 0.878 129 D CB -0.067 40.657 40.800 -0.126 0.000 0.920 129 D HN 0.356 nan 8.370 nan 0.000 0.479 130 L N -0.078 120.902 121.223 -0.404 0.000 2.592 130 L HA 0.129 4.465 4.340 -0.007 0.000 0.227 130 L C 2.039 178.716 176.870 -0.323 0.000 1.127 130 L CA -0.118 54.490 54.840 -0.387 0.000 0.884 130 L CB 0.101 41.924 42.059 -0.394 0.000 1.065 130 L HN -0.007 nan 8.230 nan 0.000 0.457 131 L N -0.229 120.759 121.223 -0.391 0.000 2.012 131 L HA -0.237 4.099 4.340 -0.007 0.000 0.210 131 L C 2.460 179.149 176.870 -0.302 0.000 1.073 131 L CA 1.519 56.091 54.840 -0.447 0.000 0.748 131 L CB -0.345 41.313 42.059 -0.669 0.000 0.891 131 L HN 0.318 nan 8.230 nan 0.000 0.431 132 E N -0.127 119.924 120.200 -0.248 0.000 2.077 132 E HA -0.272 4.074 4.350 -0.007 0.000 0.193 132 E C 2.178 178.700 176.600 -0.130 0.000 0.989 132 E CA 1.211 57.511 56.400 -0.166 0.000 0.800 132 E CB -0.120 29.501 29.700 -0.132 0.000 0.746 132 E HN 0.267 nan 8.360 nan 0.000 0.452 133 L N 0.619 121.760 121.223 -0.137 0.000 2.046 133 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 133 L C 2.190 179.007 176.870 -0.087 0.000 1.077 133 L CA 1.876 56.654 54.840 -0.103 0.000 0.747 133 L CB -0.373 41.620 42.059 -0.111 0.000 0.896 133 L HN 0.038 nan 8.230 nan 0.000 0.432 134 A N -0.792 121.961 122.820 -0.112 0.000 1.930 134 A HA -0.141 4.175 4.320 -0.007 0.000 0.217 134 A C 2.203 179.754 177.584 -0.055 0.000 1.175 134 A CA 1.677 53.672 52.037 -0.070 0.000 0.627 134 A CB -0.846 18.093 19.000 -0.101 0.000 0.815 134 A HN 0.472 nan 8.150 nan 0.000 0.443 135 L N -0.997 120.179 121.223 -0.078 0.000 2.265 135 L HA -0.131 4.205 4.340 -0.007 0.000 0.215 135 L C 2.143 178.991 176.870 -0.037 0.000 1.117 135 L CA 1.191 56.001 54.840 -0.049 0.000 0.782 135 L CB -0.264 41.763 42.059 -0.055 0.000 0.914 135 L HN 0.339 nan 8.230 nan 0.000 0.441 136 K N -0.176 120.198 120.400 -0.044 0.000 2.426 136 K HA 0.132 4.447 4.320 -0.007 0.000 0.193 136 K C 0.445 177.021 176.600 -0.040 0.000 1.028 136 K CA -0.078 56.185 56.287 -0.040 0.000 1.047 136 K CB 0.209 32.684 32.500 -0.042 0.000 0.821 136 K HN 0.210 nan 8.250 nan 0.000 0.513 137 L N 2.364 123.568 121.223 -0.030 0.000 2.426 137 L HA 0.107 4.442 4.340 -0.007 0.000 0.271 137 L C -2.172 174.658 176.870 -0.067 0.000 1.169 137 L CA -1.977 52.846 54.840 -0.028 0.000 0.836 137 L CB 0.117 42.192 42.059 0.027 0.000 1.112 137 L HN -0.165 nan 8.230 nan 0.000 0.465 138 P HA 0.082 nan 4.420 nan 0.000 0.271 138 P C -0.465 176.625 177.300 -0.351 0.000 1.218 138 P CA 0.189 63.086 63.100 -0.338 0.000 0.780 138 P CB 0.365 31.743 31.700 -0.536 0.000 0.901 139 H N -2.250 116.824 119.070 0.007 0.000 3.642 139 H HA -0.117 4.435 4.556 -0.007 0.000 0.185 139 H C -0.240 175.076 175.328 -0.020 0.000 0.992 139 H CA 0.223 56.268 56.048 -0.005 0.000 1.216 139 H CB -2.433 27.329 29.762 0.000 0.000 1.055 139 H HN 0.147 nan 8.280 nan 0.000 0.351 140 V N 2.912 122.854 119.914 0.046 0.000 2.446 140 V HA -0.004 4.112 4.120 -0.007 0.000 0.276 140 V C 1.629 177.727 176.094 0.007 0.000 1.030 140 V CA 0.880 63.178 62.300 -0.003 0.000 1.033 140 V CB 1.545 33.356 31.823 -0.021 0.000 0.993 140 V HN 0.244 nan 8.190 nan 0.000 0.477 141 D N 3.778 124.164 120.400 -0.022 0.000 2.113 141 D HA 0.030 4.666 4.640 -0.007 0.000 0.206 141 D C 0.272 176.673 176.300 0.169 0.000 0.979 141 D CA 1.528 55.562 54.000 0.057 0.000 0.862 141 D CB 0.293 41.108 40.800 0.025 0.000 1.013 141 D HN 0.660 nan 8.370 nan 0.000 0.455 142 Y N -2.184 118.130 120.300 0.022 0.000 2.705 142 Y HA 0.615 5.160 4.550 -0.007 0.000 0.332 142 Y C -1.232 174.690 175.900 0.037 0.000 1.221 142 Y CA -1.399 56.725 58.100 0.040 0.000 1.059 142 Y CB 0.959 39.500 38.460 0.136 0.000 1.298 142 Y HN -0.221 nan 8.280 nan 0.000 0.459 143 I N 1.480 122.190 120.570 0.233 0.000 2.498 143 I HA 0.366 4.532 4.170 -0.007 0.000 0.290 143 I C -1.094 175.223 176.117 0.333 0.000 1.032 143 I CA -0.693 60.724 61.300 0.194 0.000 1.073 143 I CB 2.215 40.323 38.000 0.181 0.000 1.251 143 I HN 0.716 nan 8.210 nan 0.000 0.426 144 E N 5.899 126.277 120.200 0.296 0.000 2.165 144 E HA 0.208 4.554 4.350 -0.007 0.000 0.266 144 E C -0.725 176.042 176.600 0.279 0.000 0.889 144 E CA -0.641 55.897 56.400 0.230 0.000 0.756 144 E CB 1.533 31.378 29.700 0.241 0.000 1.131 144 E HN 0.561 nan 8.360 nan 0.000 0.411 145 E N 3.662 124.016 120.200 0.257 0.000 2.415 145 E HA -0.073 4.273 4.350 -0.007 0.000 0.263 145 E C -0.406 176.234 176.600 0.066 0.000 0.995 145 E CA -0.278 56.285 56.400 0.272 0.000 0.915 145 E CB 0.634 30.526 29.700 0.319 0.000 0.951 145 E HN 0.435 nan 8.360 nan 0.000 0.449 146 D N 1.683 122.060 120.400 -0.037 0.000 2.378 146 D HA 0.073 4.709 4.640 -0.007 0.000 0.238 146 D C -0.838 175.457 176.300 -0.008 0.000 1.180 146 D CA 0.426 54.411 54.000 -0.026 0.000 0.895 146 D CB 0.754 41.518 40.800 -0.061 0.000 1.192 146 D HN 0.428 nan 8.370 nan 0.000 0.438 147 S N -0.170 115.527 115.700 -0.005 0.000 2.625 147 S HA 0.532 4.998 4.470 -0.007 0.000 0.271 147 S C -0.786 173.773 174.600 -0.069 0.000 1.161 147 S CA -1.014 57.197 58.200 0.018 0.000 0.820 147 S CB 1.064 64.321 63.200 0.094 0.000 1.137 147 S HN 0.222 nan 8.310 nan 0.000 0.470 148 S N 0.616 116.250 115.700 -0.111 0.000 2.584 148 S HA 0.650 5.116 4.470 -0.007 0.000 0.273 148 S C 0.111 174.318 174.600 -0.654 0.000 1.311 148 S CA -0.335 57.600 58.200 -0.443 0.000 1.034 148 S CB 0.830 63.682 63.200 -0.580 0.000 0.939 148 S HN 1.362 nan 8.310 nan 0.000 0.513 149 V N 0.311 119.735 119.914 -0.816 0.000 2.914 149 V HA 0.854 4.970 4.120 -0.007 0.000 0.314 149 V C -1.399 174.096 176.094 -0.998 0.000 1.084 149 V CA -0.965 60.903 62.300 -0.720 0.000 0.963 149 V CB 1.291 32.917 31.823 -0.328 0.000 1.025 149 V HN 0.673 nan 8.190 nan 0.000 0.432 150 F N 1.393 121.166 119.950 -0.295 0.000 2.556 150 F HA 0.822 5.348 4.527 -0.001 0.000 0.314 150 F C 0.699 176.412 175.800 -0.146 0.000 1.106 150 F CA -0.515 57.344 58.000 -0.235 0.000 0.911 150 F CB 1.953 40.769 39.000 -0.306 0.000 1.190 150 F HN 0.930 nan 8.300 nan 0.000 0.448 151 A N 3.383 126.240 122.820 0.062 0.000 2.566 151 A HA 0.268 4.584 4.320 -0.007 0.000 0.245 151 A C 0.112 177.722 177.584 0.044 0.000 1.056 151 A CA -0.066 51.991 52.037 0.033 0.000 0.757 151 A CB -0.059 18.955 19.000 0.024 0.000 0.979 151 A HN 0.639 nan 8.150 nan 0.000 0.508 152 Q N 0.000 119.816 119.800 0.026 0.000 2.315 152 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 152 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 152 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481