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 1nik_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.304 176.600 -0.493 0.000 0.988 72 K CA 0.000 56.094 56.287 -0.321 0.000 0.838 72 K CB 0.000 32.389 32.500 -0.185 0.000 1.064 73 A N 1.170 123.376 122.820 -1.024 0.000 5.197 73 A HA -0.182 4.137 4.320 -0.001 0.000 0.455 73 A C -0.284 176.986 177.584 -0.524 0.000 1.860 73 A CA 0.626 52.098 52.037 -0.941 0.000 1.705 73 A CB -0.493 18.265 19.000 -0.404 0.000 1.857 73 A HN 0.391 nan 8.150 nan 0.000 0.554 74 I N 1.658 122.024 120.570 -0.340 0.000 2.651 74 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 74 I C -2.163 173.890 176.117 -0.107 0.000 1.244 74 I CA -1.410 59.785 61.300 -0.174 0.000 1.061 74 I CB 2.265 40.195 38.000 -0.117 0.000 1.286 74 I HN 0.783 nan 8.210 nan 0.000 0.434 75 P HA -0.055 nan 4.420 nan 0.000 0.269 75 P C 0.288 177.533 177.300 -0.093 0.000 1.205 75 P CA -0.050 63.004 63.100 -0.077 0.000 0.780 75 P CB 1.094 32.755 31.700 -0.065 0.000 0.858 76 K N 0.272 120.606 120.400 -0.110 0.000 2.360 76 K HA -0.105 4.215 4.320 -0.001 0.000 0.201 76 K C 0.529 177.035 176.600 -0.157 0.000 1.046 76 K CA 1.017 57.202 56.287 -0.171 0.000 0.940 76 K CB 0.084 32.488 32.500 -0.160 0.000 0.748 76 K HN 0.475 nan 8.250 nan 0.000 0.465 77 D N -0.287 120.054 120.400 -0.098 0.000 2.385 77 D HA 0.088 4.728 4.640 -0.001 0.000 0.254 77 D C 0.037 176.310 176.300 -0.044 0.000 1.053 77 D CA -0.162 53.798 54.000 -0.067 0.000 0.992 77 D CB 1.435 42.206 40.800 -0.049 0.000 1.145 77 D HN 0.033 nan 8.370 nan 0.000 0.523 78 Q N -0.953 118.836 119.800 -0.018 0.000 2.416 78 Q HA -0.242 4.098 4.340 -0.001 0.000 0.235 78 Q C -0.221 175.797 176.000 0.030 0.000 0.773 78 Q CA 0.744 56.549 55.803 0.003 0.000 1.286 78 Q CB -0.871 27.861 28.738 -0.010 0.000 1.556 78 Q HN 0.224 nan 8.270 nan 0.000 0.650 79 R N 0.061 120.580 120.500 0.032 0.000 2.370 79 R HA 0.291 4.630 4.340 -0.001 0.000 0.309 79 R C 0.868 177.292 176.300 0.208 0.000 1.059 79 R CA 0.960 57.127 56.100 0.112 0.000 0.981 79 R CB 0.493 30.785 30.300 -0.012 0.000 0.972 79 R HN 0.324 nan 8.270 nan 0.000 0.437 80 A N 2.854 125.814 122.820 0.233 0.000 2.259 80 A HA 0.140 4.459 4.320 -0.001 0.000 0.213 80 A C 0.511 178.213 177.584 0.196 0.000 1.209 80 A CA 0.015 52.165 52.037 0.188 0.000 0.910 80 A CB 0.193 19.262 19.000 0.114 0.000 0.946 80 A HN 0.681 nan 8.150 nan 0.000 0.497 81 T N 1.762 116.466 114.554 0.250 0.000 2.716 81 T HA 0.186 4.535 4.350 -0.001 0.000 0.335 81 T C 0.482 175.119 174.700 -0.104 0.000 1.081 81 T CA 0.551 62.684 62.100 0.053 0.000 1.073 81 T CB 0.086 68.940 68.868 -0.022 0.000 0.993 81 T HN 0.330 nan 8.240 nan 0.000 0.547 82 T N 4.132 118.550 114.554 -0.226 0.000 2.867 82 T HA 0.102 4.452 4.350 -0.001 0.000 0.297 82 T C -1.386 173.073 174.700 -0.401 0.000 0.989 82 T CA -0.926 61.062 62.100 -0.187 0.000 1.159 82 T CB 0.700 69.498 68.868 -0.116 0.000 0.928 82 T HN 0.405 nan 8.240 nan 0.000 0.538 83 P HA -0.028 nan 4.420 nan 0.000 0.217 83 P C -0.086 177.158 177.300 -0.093 0.000 1.151 83 P CA 0.795 63.879 63.100 -0.026 0.000 0.828 83 P CB 0.041 31.846 31.700 0.174 0.000 0.788 84 Y N -0.707 119.518 120.300 -0.125 0.000 2.425 84 Y HA 0.137 4.686 4.550 -0.001 0.000 0.331 84 Y C 1.250 177.072 175.900 -0.131 0.000 1.157 84 Y CA -0.365 57.682 58.100 -0.088 0.000 1.372 84 Y CB -0.245 38.179 38.460 -0.059 0.000 1.253 84 Y HN -0.099 nan 8.280 nan 0.000 0.536 85 M N 3.868 123.494 119.600 0.044 0.000 2.200 85 M HA 0.140 4.620 4.480 -0.001 0.000 0.355 85 M C 0.265 176.577 176.300 0.021 0.000 1.283 85 M CA -0.302 54.998 55.300 -0.000 0.000 1.124 85 M CB 0.468 33.073 32.600 0.009 0.000 1.625 85 M HN 0.872 nan 8.290 nan 0.000 0.463 86 T N 2.083 116.642 114.554 0.008 0.000 2.899 86 T HA 0.215 4.565 4.350 -0.001 0.000 0.295 86 T C 1.077 175.782 174.700 0.009 0.000 1.033 86 T CA -0.352 61.769 62.100 0.034 0.000 1.084 86 T CB 0.925 69.856 68.868 0.105 0.000 0.979 86 T HN 0.893 nan 8.240 nan 0.000 0.532 87 K N 1.402 121.755 120.400 -0.078 0.000 2.032 87 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 87 K C 1.658 178.167 176.600 -0.151 0.000 1.048 87 K CA 1.746 57.924 56.287 -0.183 0.000 0.927 87 K CB -0.922 31.360 32.500 -0.363 0.000 0.712 87 K HN 0.757 nan 8.250 nan 0.000 0.441 88 Y N 2.109 122.401 120.300 -0.014 0.000 2.207 88 Y HA -0.145 4.405 4.550 -0.001 0.000 0.287 88 Y C 2.356 178.247 175.900 -0.015 0.000 1.156 88 Y CA 1.634 59.725 58.100 -0.015 0.000 1.182 88 Y CB -0.307 38.141 38.460 -0.020 0.000 0.979 88 Y HN 0.245 nan 8.280 nan 0.000 0.521 89 E N 0.282 120.568 120.200 0.142 0.000 2.051 89 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 89 E C 2.242 178.870 176.600 0.047 0.000 0.991 89 E CA 1.424 57.869 56.400 0.074 0.000 0.799 89 E CB -0.247 29.481 29.700 0.045 0.000 0.748 89 E HN 0.508 nan 8.360 nan 0.000 0.449 90 R N 1.149 121.666 120.500 0.029 0.000 2.148 90 R HA -0.014 4.326 4.340 -0.001 0.000 0.227 90 R C 2.040 178.348 176.300 0.014 0.000 1.103 90 R CA 1.400 57.510 56.100 0.016 0.000 0.983 90 R CB -0.260 30.041 30.300 0.003 0.000 0.874 90 R HN 0.091 nan 8.270 nan 0.000 0.451 91 A N 0.774 123.601 122.820 0.012 0.000 2.014 91 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 91 A C 2.200 179.800 177.584 0.027 0.000 1.163 91 A CA 1.074 53.118 52.037 0.012 0.000 0.652 91 A CB -0.413 18.590 19.000 0.004 0.000 0.808 91 A HN 0.444 nan 8.150 nan 0.000 0.449 92 R N -0.497 120.026 120.500 0.039 0.000 2.112 92 R HA 0.168 4.508 4.340 -0.001 0.000 0.216 92 R C 1.735 178.052 176.300 0.028 0.000 1.080 92 R CA 0.785 56.905 56.100 0.034 0.000 0.996 92 R CB -0.245 30.076 30.300 0.035 0.000 0.902 92 R HN 0.481 nan 8.270 nan 0.000 0.449 93 I N 0.880 121.468 120.570 0.030 0.000 2.142 93 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 93 I C 2.166 178.301 176.117 0.030 0.000 1.078 93 I CA 1.242 62.561 61.300 0.031 0.000 1.343 93 I CB -0.217 37.802 38.000 0.032 0.000 1.046 93 I HN 0.225 nan 8.210 nan 0.000 0.405 94 L N 0.415 121.653 121.223 0.026 0.000 2.043 94 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 94 L C 2.613 179.497 176.870 0.022 0.000 1.075 94 L CA 1.786 56.640 54.840 0.023 0.000 0.752 94 L CB -1.052 41.016 42.059 0.015 0.000 0.891 94 L HN 0.359 nan 8.230 nan 0.000 0.432 95 G N -1.285 107.527 108.800 0.020 0.000 2.453 95 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.215 95 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.215 95 G C 1.512 176.424 174.900 0.020 0.000 1.201 95 G CA 1.214 46.325 45.100 0.018 0.000 0.784 95 G HN 0.282 nan 8.290 nan 0.000 0.545 96 T N 0.373 114.941 114.554 0.023 0.000 2.803 96 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 96 T C 2.404 177.124 174.700 0.034 0.000 1.052 96 T CA 1.564 63.679 62.100 0.026 0.000 1.136 96 T CB -0.068 68.816 68.868 0.026 0.000 0.864 96 T HN 0.257 nan 8.240 nan 0.000 0.467 97 R N 1.434 121.958 120.500 0.040 0.000 2.100 97 R HA 0.300 4.640 4.340 -0.001 0.000 0.220 97 R C 2.353 178.676 176.300 0.039 0.000 1.091 97 R CA 1.307 57.440 56.100 0.055 0.000 0.986 97 R CB -0.922 29.420 30.300 0.069 0.000 0.888 97 R HN 0.275 nan 8.270 nan 0.000 0.444 98 A N 0.882 123.719 122.820 0.028 0.000 1.933 98 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 98 A C 1.959 179.551 177.584 0.013 0.000 1.175 98 A CA 1.557 53.605 52.037 0.018 0.000 0.628 98 A CB -0.693 18.316 19.000 0.014 0.000 0.814 98 A HN 0.365 nan 8.150 nan 0.000 0.444 99 L N -0.049 121.183 121.223 0.015 0.000 2.056 99 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 99 L C 2.371 179.247 176.870 0.011 0.000 1.078 99 L CA 2.259 57.106 54.840 0.011 0.000 0.749 99 L CB -0.977 41.090 42.059 0.013 0.000 0.901 99 L HN 0.525 nan 8.230 nan 0.000 0.433 100 Q N -0.410 119.401 119.800 0.018 0.000 2.084 100 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 100 Q C 2.269 178.269 176.000 -0.001 0.000 0.978 100 Q CA 2.039 57.852 55.803 0.017 0.000 0.844 100 Q CB -0.275 28.487 28.738 0.039 0.000 0.898 100 Q HN 0.568 nan 8.270 nan 0.000 0.426 101 I N 1.116 121.684 120.570 -0.003 0.000 2.361 101 I HA -0.248 3.922 4.170 -0.001 0.000 0.251 101 I C 2.502 178.607 176.117 -0.021 0.000 1.133 101 I CA 1.278 62.564 61.300 -0.023 0.000 1.413 101 I CB -0.423 37.567 38.000 -0.017 0.000 1.073 101 I HN 0.219 nan 8.210 nan 0.000 0.424 102 S N 0.395 116.090 115.700 -0.010 0.000 2.515 102 S HA 0.004 4.474 4.470 -0.001 0.000 0.231 102 S C 1.571 176.165 174.600 -0.010 0.000 0.987 102 S CA 0.520 58.715 58.200 -0.009 0.000 0.936 102 S CB -0.101 63.097 63.200 -0.004 0.000 0.766 102 S HN 0.367 nan 8.310 nan 0.000 0.528 103 M N 1.942 121.535 119.600 -0.010 0.000 2.637 103 M HA 0.273 4.753 4.480 -0.001 0.000 0.286 103 M C -0.518 175.772 176.300 -0.016 0.000 1.246 103 M CA -0.074 55.220 55.300 -0.010 0.000 0.978 103 M CB -0.556 32.042 32.600 -0.004 0.000 1.417 103 M HN 0.259 nan 8.290 nan 0.000 0.487 104 N N 1.290 119.975 118.700 -0.024 0.000 2.708 104 N HA -0.130 4.609 4.740 -0.001 0.000 0.255 104 N C -0.499 174.986 175.510 -0.043 0.000 1.046 104 N CA 0.726 53.757 53.050 -0.033 0.000 0.715 104 N CB -1.121 37.352 38.487 -0.025 0.000 0.895 104 N HN 0.509 nan 8.380 nan 0.000 0.545 105 A N 0.286 123.071 122.820 -0.058 0.000 2.340 105 A HA 0.764 5.083 4.320 -0.001 0.000 0.331 105 A C -2.051 175.439 177.584 -0.157 0.000 1.140 105 A CA -1.403 50.588 52.037 -0.076 0.000 0.801 105 A CB 0.849 19.822 19.000 -0.046 0.000 1.234 105 A HN 0.015 nan 8.150 nan 0.000 0.469 106 P HA 0.195 nan 4.420 nan 0.000 0.264 106 P C -0.847 176.066 177.300 -0.645 0.000 1.179 106 P CA 0.122 63.005 63.100 -0.362 0.000 0.763 106 P CB 0.398 31.894 31.700 -0.340 0.000 0.806 107 V N 4.330 123.930 119.914 -0.523 0.000 2.370 107 V HA 0.200 4.319 4.120 -0.001 0.000 0.283 107 V C 0.475 176.283 176.094 -0.477 0.000 1.023 107 V CA -0.137 61.872 62.300 -0.485 0.000 0.857 107 V CB 0.733 32.434 31.823 -0.203 0.000 0.985 107 V HN 0.445 nan 8.190 nan 0.000 0.443 108 F N 3.556 123.507 119.950 0.003 0.000 2.731 108 F HA 0.303 4.830 4.527 -0.000 0.000 0.304 108 F C 0.519 176.320 175.800 0.003 0.000 1.133 108 F CA -0.015 57.987 58.000 0.003 0.000 1.380 108 F CB -0.012 38.990 39.000 0.004 0.000 1.079 108 F HN 0.231 nan 8.300 nan 0.000 0.550 109 V N -0.989 118.978 119.914 0.088 0.000 3.126 109 V HA 0.242 4.361 4.120 -0.001 0.000 0.314 109 V C -0.683 175.425 176.094 0.023 0.000 1.138 109 V CA -1.226 61.113 62.300 0.064 0.000 1.034 109 V CB 2.560 34.419 31.823 0.060 0.000 1.075 109 V HN -0.103 nan 8.190 nan 0.000 0.442 110 D N 1.674 122.087 120.400 0.022 0.000 2.280 110 D HA 0.374 5.014 4.640 -0.001 0.000 0.236 110 D C -1.154 175.149 176.300 0.005 0.000 1.082 110 D CA -0.413 53.592 54.000 0.009 0.000 0.834 110 D CB 1.568 42.375 40.800 0.012 0.000 1.100 110 D HN 0.194 nan 8.370 nan 0.000 0.486 111 L N 3.806 125.027 121.223 -0.003 0.000 2.369 111 L HA 0.122 4.462 4.340 -0.001 0.000 0.279 111 L C 1.651 178.520 176.870 -0.001 0.000 1.108 111 L CA 0.278 55.116 54.840 -0.003 0.000 0.852 111 L CB 0.326 42.379 42.059 -0.010 0.000 1.169 111 L HN 0.480 nan 8.230 nan 0.000 0.452 112 E N 2.621 122.822 120.200 0.001 0.000 2.485 112 E HA 0.114 4.464 4.350 -0.001 0.000 0.194 112 E C 0.729 177.329 176.600 -0.000 0.000 1.098 112 E CA 0.498 56.899 56.400 0.001 0.000 0.878 112 E CB -0.016 29.686 29.700 0.003 0.000 0.939 112 E HN 0.946 nan 8.360 nan 0.000 0.503 113 G N 1.253 110.052 108.800 -0.002 0.000 2.189 113 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.113 113 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.113 113 G C -0.427 174.470 174.900 -0.004 0.000 1.038 113 G CA -0.522 44.576 45.100 -0.003 0.000 0.704 113 G HN 0.171 nan 8.290 nan 0.000 0.490 114 E N -0.062 120.135 120.200 -0.004 0.000 2.277 114 E HA 0.631 4.980 4.350 -0.001 0.000 0.274 114 E C 0.811 177.407 176.600 -0.007 0.000 1.022 114 E CA 0.249 56.647 56.400 -0.004 0.000 0.853 114 E CB 1.553 31.252 29.700 -0.002 0.000 1.086 114 E HN 0.240 nan 8.360 nan 0.000 0.397 115 T N -1.686 112.864 114.554 -0.007 0.000 3.010 115 T HA -0.015 4.335 4.350 -0.001 0.000 0.252 115 T C 0.381 175.076 174.700 -0.008 0.000 0.963 115 T CA -0.302 61.793 62.100 -0.009 0.000 0.952 115 T CB 0.371 69.234 68.868 -0.008 0.000 1.182 115 T HN 0.359 nan 8.240 nan 0.000 0.495 116 D N 3.861 124.258 120.400 -0.006 0.000 2.371 116 D HA 0.081 4.721 4.640 -0.001 0.000 0.256 116 D C -1.228 175.070 176.300 -0.004 0.000 1.193 116 D CA -1.795 52.202 54.000 -0.004 0.000 0.881 116 D CB 1.831 42.630 40.800 -0.002 0.000 1.143 116 D HN 0.004 nan 8.370 nan 0.000 0.473 117 P HA -0.262 nan 4.420 nan 0.000 0.214 117 P C 1.809 179.111 177.300 0.003 0.000 1.172 117 P CA 0.815 63.913 63.100 -0.003 0.000 0.925 117 P CB 0.171 31.870 31.700 -0.003 0.000 0.793 118 L N 0.233 121.458 121.223 0.004 0.000 1.997 118 L HA -0.182 4.158 4.340 -0.001 0.000 0.216 118 L C 2.840 179.715 176.870 0.008 0.000 1.074 118 L CA 2.205 57.050 54.840 0.008 0.000 0.763 118 L CB -1.630 40.432 42.059 0.006 0.000 0.890 118 L HN -0.181 nan 8.230 nan 0.000 0.434 119 R N -0.184 120.319 120.500 0.005 0.000 2.117 119 R HA -0.167 4.172 4.340 -0.001 0.000 0.243 119 R C 2.123 178.428 176.300 0.008 0.000 1.143 119 R CA 2.150 58.253 56.100 0.005 0.000 0.968 119 R CB -0.737 29.564 30.300 0.002 0.000 0.863 119 R HN 0.615 nan 8.270 nan 0.000 0.444 120 I N -0.304 120.270 120.570 0.006 0.000 2.110 120 I HA -0.216 3.953 4.170 -0.001 0.000 0.236 120 I C 2.274 178.403 176.117 0.020 0.000 1.068 120 I CA 1.313 62.617 61.300 0.008 0.000 1.333 120 I CB -0.560 37.438 38.000 -0.002 0.000 1.054 120 I HN 0.313 nan 8.210 nan 0.000 0.402 121 A N 0.708 123.542 122.820 0.023 0.000 1.997 121 A HA -0.288 4.032 4.320 -0.001 0.000 0.221 121 A C 2.348 179.954 177.584 0.036 0.000 1.172 121 A CA 2.007 54.067 52.037 0.038 0.000 0.645 121 A CB -0.734 18.287 19.000 0.035 0.000 0.813 121 A HN 0.423 nan 8.150 nan 0.000 0.454 122 M N -1.225 118.390 119.600 0.024 0.000 2.117 122 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 122 M C 2.252 178.566 176.300 0.024 0.000 1.065 122 M CA 2.128 57.440 55.300 0.020 0.000 1.114 122 M CB -0.407 32.201 32.600 0.013 0.000 1.361 122 M HN 0.470 nan 8.290 nan 0.000 0.408 123 K N 0.620 121.035 120.400 0.025 0.000 2.439 123 K HA -0.094 4.226 4.320 -0.001 0.000 0.197 123 K C 1.370 177.995 176.600 0.040 0.000 1.041 123 K CA 0.851 57.155 56.287 0.027 0.000 0.970 123 K CB 0.203 32.716 32.500 0.022 0.000 0.773 123 K HN 0.372 nan 8.250 nan 0.000 0.479 124 E N 0.036 120.269 120.200 0.054 0.000 2.299 124 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 124 E C 1.638 178.276 176.600 0.062 0.000 0.998 124 E CA 0.307 56.757 56.400 0.083 0.000 0.851 124 E CB 0.193 29.971 29.700 0.130 0.000 0.795 124 E HN 0.201 nan 8.360 nan 0.000 0.492 125 L N 0.488 121.738 121.223 0.045 0.000 2.127 125 L HA 0.099 4.439 4.340 -0.001 0.000 0.203 125 L C 2.175 179.059 176.870 0.023 0.000 1.080 125 L CA 1.138 55.997 54.840 0.032 0.000 0.768 125 L CB -0.145 41.930 42.059 0.028 0.000 0.924 125 L HN -0.019 nan 8.230 nan 0.000 0.444 126 A N -0.919 121.914 122.820 0.023 0.000 2.186 126 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 126 A C 1.481 179.075 177.584 0.017 0.000 1.159 126 A CA 1.540 53.587 52.037 0.017 0.000 0.680 126 A CB -0.474 18.535 19.000 0.016 0.000 0.787 126 A HN 0.630 nan 8.150 nan 0.000 0.467 127 E N -0.702 119.511 120.200 0.023 0.000 2.869 127 E HA 0.159 4.508 4.350 -0.001 0.000 0.207 127 E C -0.718 175.893 176.600 0.019 0.000 0.986 127 E CA -0.464 55.949 56.400 0.022 0.000 1.131 127 E CB 0.178 29.896 29.700 0.030 0.000 1.098 127 E HN 0.440 nan 8.360 nan 0.000 0.459 128 K N 1.561 121.969 120.400 0.013 0.000 3.333 128 K HA -0.240 4.080 4.320 -0.001 0.000 0.267 128 K C -0.075 176.521 176.600 -0.007 0.000 0.863 128 K CA 0.779 57.068 56.287 0.004 0.000 0.646 128 K CB -0.786 31.713 32.500 -0.002 0.000 1.499 128 K HN 0.167 nan 8.250 nan 0.000 0.461 129 K N 0.775 121.178 120.400 0.006 0.000 3.167 129 K HA 0.263 4.583 4.320 -0.001 0.000 0.208 129 K C -0.361 176.212 176.600 -0.046 0.000 1.159 129 K CA -0.157 56.118 56.287 -0.021 0.000 1.018 129 K CB 0.471 32.998 32.500 0.045 0.000 0.927 129 K HN 0.184 nan 8.250 nan 0.000 0.476 130 I N 3.074 123.614 120.570 -0.049 0.000 2.405 130 I HA 0.167 4.337 4.170 -0.001 0.000 0.280 130 I C -1.950 174.113 176.117 -0.091 0.000 1.027 130 I CA -2.129 59.149 61.300 -0.036 0.000 1.161 130 I CB 1.550 39.568 38.000 0.030 0.000 1.300 130 I HN -0.060 nan 8.210 nan 0.000 0.463 131 P HA 0.127 nan 4.420 nan 0.000 0.235 131 P C -0.695 176.567 177.300 -0.064 0.000 1.720 131 P CA 0.469 63.472 63.100 -0.160 0.000 1.003 131 P CB -0.079 31.457 31.700 -0.272 0.000 1.968 132 L N 0.485 121.692 121.223 -0.027 0.000 2.370 132 L HA 0.591 4.930 4.340 -0.001 0.000 0.266 132 L C -0.138 176.743 176.870 0.019 0.000 1.002 132 L CA -1.217 53.625 54.840 0.004 0.000 0.818 132 L CB 2.762 44.834 42.059 0.020 0.000 1.325 132 L HN -0.193 nan 8.230 nan 0.000 0.418 133 V N 3.079 123.010 119.914 0.028 0.000 2.735 133 V HA 0.496 4.616 4.120 -0.001 0.000 0.310 133 V C -0.301 175.834 176.094 0.067 0.000 1.061 133 V CA -0.445 61.887 62.300 0.053 0.000 0.913 133 V CB 2.607 34.453 31.823 0.039 0.000 1.005 133 V HN 0.474 nan 8.190 nan 0.000 0.428 134 I N 4.573 125.211 120.570 0.114 0.000 2.359 134 I HA 0.522 4.692 4.170 -0.001 0.000 0.294 134 I C 0.180 176.389 176.117 0.153 0.000 0.987 134 I CA -0.486 60.882 61.300 0.114 0.000 1.225 134 I CB 1.370 39.439 38.000 0.114 0.000 1.366 134 I HN 0.506 nan 8.210 nan 0.000 0.466 135 R N 6.518 127.081 120.500 0.106 0.000 2.239 135 R HA 0.374 4.714 4.340 -0.001 0.000 0.332 135 R C -0.641 175.804 176.300 0.242 0.000 0.988 135 R CA -0.622 55.535 56.100 0.095 0.000 0.859 135 R CB 0.561 30.812 30.300 -0.081 0.000 1.148 135 R HN 0.553 nan 8.270 nan 0.000 0.482 136 R N 4.022 124.704 120.500 0.304 0.000 2.308 136 R HA 0.133 4.473 4.340 -0.001 0.000 0.325 136 R C -0.857 175.697 176.300 0.423 0.000 1.161 136 R CA -0.378 55.906 56.100 0.306 0.000 1.022 136 R CB 0.395 30.822 30.300 0.213 0.000 1.091 136 R HN 0.443 nan 8.270 nan 0.000 0.497 137 Y N 2.817 123.198 120.300 0.136 0.000 2.425 137 Y HA 0.059 4.608 4.550 -0.000 0.000 0.331 137 Y C 1.073 177.050 175.900 0.128 0.000 1.157 137 Y CA -0.202 58.007 58.100 0.181 0.000 1.372 137 Y CB 0.362 38.888 38.460 0.110 0.000 1.253 137 Y HN 0.332 nan 8.280 nan 0.000 0.536 138 L N 5.444 126.815 121.223 0.247 0.000 2.567 138 L HA 0.275 4.615 4.340 -0.001 0.000 0.238 138 L C -0.951 176.001 176.870 0.137 0.000 1.168 138 L CA -1.764 53.166 54.840 0.150 0.000 0.817 138 L CB 0.493 42.611 42.059 0.098 0.000 1.409 138 L HN 0.448 nan 8.230 nan 0.000 0.502 139 P HA -0.054 nan 4.420 nan 0.000 0.245 139 P C 0.179 177.519 177.300 0.065 0.000 1.206 139 P CA 0.619 63.763 63.100 0.073 0.000 0.781 139 P CB 0.131 31.859 31.700 0.047 0.000 0.994 140 D N -0.328 120.107 120.400 0.057 0.000 2.216 140 D HA 0.027 4.666 4.640 -0.001 0.000 0.208 140 D C 1.614 177.942 176.300 0.047 0.000 0.960 140 D CA 1.613 55.637 54.000 0.039 0.000 0.861 140 D CB -0.518 40.293 40.800 0.018 0.000 0.985 140 D HN 0.261 nan 8.370 nan 0.000 0.493 141 G N -0.072 108.766 108.800 0.064 0.000 3.211 141 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.202 141 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.202 141 G C 0.559 175.468 174.900 0.015 0.000 1.035 141 G CA 0.343 45.486 45.100 0.071 0.000 0.846 141 G HN 0.632 nan 8.290 nan 0.000 0.464 142 S N 0.536 116.209 115.700 -0.044 0.000 2.680 142 S HA 0.723 5.193 4.470 -0.001 0.000 0.249 142 S C 0.136 174.685 174.600 -0.085 0.000 1.358 142 S CA 0.908 58.997 58.200 -0.185 0.000 0.963 142 S CB 0.539 63.635 63.200 -0.172 0.000 0.984 142 S HN 1.863 nan 8.310 nan 0.000 0.584 143 F N -3.306 116.585 119.950 -0.097 0.000 3.194 143 F HA 0.732 5.259 4.527 -0.000 0.000 0.327 143 F C -1.924 173.892 175.800 0.027 0.000 1.141 143 F CA -1.203 56.762 58.000 -0.059 0.000 0.862 143 F CB 0.779 39.626 39.000 -0.255 0.000 1.447 143 F HN 0.624 nan 8.300 nan 0.000 0.479 144 E N 0.597 121.159 120.200 0.603 0.000 2.311 144 E HA 0.273 4.623 4.350 -0.001 0.000 0.281 144 E C -2.107 174.799 176.600 0.511 0.000 0.905 144 E CA -0.927 55.758 56.400 0.476 0.000 0.778 144 E CB 2.483 32.481 29.700 0.497 0.000 1.240 144 E HN 0.434 nan 8.360 nan 0.000 0.410 145 D N 2.395 122.984 120.400 0.315 0.000 2.313 145 D HA 0.227 4.867 4.640 -0.001 0.000 0.239 145 D C -0.890 175.463 176.300 0.087 0.000 1.142 145 D CA 0.018 54.144 54.000 0.210 0.000 0.847 145 D CB 0.544 41.414 40.800 0.117 0.000 1.082 145 D HN 0.229 nan 8.370 nan 0.000 0.480 146 W N 1.157 122.490 121.300 0.055 0.000 2.606 146 W HA 0.311 4.971 4.660 -0.001 0.000 0.332 146 W C 0.361 176.891 176.519 0.019 0.000 1.052 146 W CA -0.790 56.578 57.345 0.038 0.000 1.223 146 W CB 1.258 30.744 29.460 0.043 0.000 1.383 146 W HN 0.136 nan 8.180 nan 0.000 0.524 147 S N 0.259 116.072 115.700 0.188 0.000 2.525 147 S HA 0.325 4.795 4.470 -0.001 0.000 0.290 147 S C 0.385 175.056 174.600 0.118 0.000 1.152 147 S CA -0.835 57.429 58.200 0.107 0.000 1.072 147 S CB 1.535 64.754 63.200 0.032 0.000 1.027 147 S HN 0.345 nan 8.310 nan 0.000 0.500 148 V N 2.172 122.133 119.914 0.077 0.000 2.794 148 V HA -0.175 3.945 4.120 -0.001 0.000 0.260 148 V C 2.330 178.448 176.094 0.041 0.000 1.103 148 V CA 1.993 64.328 62.300 0.059 0.000 1.125 148 V CB -1.320 30.524 31.823 0.034 0.000 0.702 148 V HN 0.925 nan 8.190 nan 0.000 0.494 149 E N -0.273 119.945 120.200 0.030 0.000 2.112 149 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 149 E C 2.228 178.844 176.600 0.027 0.000 0.979 149 E CA 0.970 57.378 56.400 0.013 0.000 0.814 149 E CB 0.020 29.716 29.700 -0.008 0.000 0.762 149 E HN 0.722 nan 8.360 nan 0.000 0.460 150 E N 0.894 121.131 120.200 0.061 0.000 2.008 150 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 150 E C 0.479 177.152 176.600 0.122 0.000 0.986 150 E CA 0.177 56.633 56.400 0.092 0.000 0.807 150 E CB -0.167 29.616 29.700 0.137 0.000 0.766 150 E HN 0.128 nan 8.360 nan 0.000 0.450 151 L N 2.631 123.962 121.223 0.180 0.000 2.678 151 L HA -0.087 4.253 4.340 -0.001 0.000 0.285 151 L C 0.262 177.124 176.870 -0.014 0.000 1.233 151 L CA 0.229 55.130 54.840 0.101 0.000 0.920 151 L CB -0.315 41.797 42.059 0.090 0.000 1.176 151 L HN 0.123 nan 8.230 nan 0.000 0.495 152 I N 3.719 124.213 120.570 -0.128 0.000 2.428 152 I HA 0.148 4.317 4.170 -0.001 0.000 0.289 152 I C 0.027 176.073 176.117 -0.119 0.000 1.019 152 I CA -0.424 60.743 61.300 -0.223 0.000 1.351 152 I CB 1.286 38.917 38.000 -0.614 0.000 1.412 152 I HN 0.227 nan 8.210 nan 0.000 0.513 153 V N 5.738 125.620 119.914 -0.053 0.000 2.220 153 V HA 0.078 4.198 4.120 -0.001 0.000 0.265 153 V C 0.430 176.547 176.094 0.037 0.000 1.078 153 V CA -0.208 62.097 62.300 0.008 0.000 0.872 153 V CB 0.622 32.449 31.823 0.006 0.000 1.121 153 V HN 0.772 nan 8.190 nan 0.000 0.460 154 D N 3.011 123.474 120.400 0.105 0.000 2.191 154 D HA 0.124 4.763 4.640 -0.001 0.000 0.221 154 D C 1.056 177.397 176.300 0.068 0.000 1.006 154 D CA 0.766 54.837 54.000 0.118 0.000 0.910 154 D CB 0.131 41.072 40.800 0.236 0.000 1.031 154 D HN 0.312 nan 8.370 nan 0.000 0.447 155 L N 0.000 121.262 121.223 0.064 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 155 L CA 0.000 54.850 54.840 0.016 0.000 0.813 155 L CB 0.000 42.060 42.059 0.001 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502