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 1hwt_1_C DATA FIRST_RESID 59 DATA SEQUENCE RIPLSCTICR KRKVKCDKLR PHCQQCTKTG VAHLCHYMEQ TWAEEAEKEL DATA SEQUENCE LKDNELKKLR ERVKSLEKTL 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 59 R HA 0.000 nan 4.340 nan 0.000 0.000 59 R C 0.000 176.336 176.300 0.060 0.000 0.000 59 R CA 0.000 56.126 56.100 0.044 0.000 0.000 59 R CB 0.000 30.322 30.300 0.036 0.000 0.000 60 I N 5.258 125.862 120.570 0.057 0.000 2.468 60 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 60 I C -1.975 174.183 176.117 0.068 0.000 1.039 60 I CA -1.977 59.366 61.300 0.072 0.000 1.074 60 I CB 2.225 40.266 38.000 0.067 0.000 1.228 60 I HN 0.566 nan 8.210 nan 0.000 0.436 61 P HA 0.128 nan 4.420 nan 0.000 0.266 61 P C 0.467 177.823 177.300 0.093 0.000 1.193 61 P CA -0.093 63.051 63.100 0.073 0.000 0.770 61 P CB 0.737 32.479 31.700 0.071 0.000 0.836 62 L N -0.192 121.082 121.223 0.085 0.000 2.477 62 L HA 0.067 4.407 4.340 -0.000 0.000 0.220 62 L C 0.723 177.709 176.870 0.194 0.000 1.106 62 L CA 0.494 55.396 54.840 0.102 0.000 0.851 62 L CB -0.159 41.928 42.059 0.048 0.000 0.994 62 L HN 0.277 nan 8.230 nan 0.000 0.462 63 S N 0.467 116.258 115.700 0.152 0.000 2.562 63 S HA 0.202 4.672 4.470 -0.000 0.000 0.275 63 S C 0.232 174.872 174.600 0.067 0.000 1.281 63 S CA -1.039 57.249 58.200 0.147 0.000 1.045 63 S CB 1.177 64.413 63.200 0.060 0.000 0.962 63 S HN 0.383 nan 8.310 nan 0.000 0.503 64 C N 2.667 121.897 119.300 -0.116 0.000 2.665 64 C HA 0.172 4.632 4.460 -0.000 0.000 0.416 64 C C 2.233 177.035 174.990 -0.313 0.000 1.305 64 C CA 0.113 58.816 59.018 -0.525 0.000 1.903 64 C CB -0.954 26.307 27.740 -0.798 0.000 2.704 64 C HN 1.005 nan 8.230 nan 0.000 0.629 65 T N 1.655 115.968 114.554 -0.402 0.000 2.737 65 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 65 T C 1.562 176.145 174.700 -0.195 0.000 1.040 65 T CA 1.871 63.806 62.100 -0.275 0.000 1.142 65 T CB -0.411 68.238 68.868 -0.365 0.000 0.861 65 T HN 0.695 nan 8.240 nan 0.000 0.456 66 I N 1.236 121.666 120.570 -0.233 0.000 2.202 66 I HA -0.088 4.082 4.170 -0.000 0.000 0.242 66 I C 2.943 178.999 176.117 -0.101 0.000 1.091 66 I CA 0.356 61.568 61.300 -0.146 0.000 1.368 66 I CB -1.621 36.288 38.000 -0.152 0.000 1.058 66 I HN 0.393 nan 8.210 nan 0.000 0.410 67 C N 0.256 119.493 119.300 -0.105 0.000 2.422 67 C HA -0.135 4.324 4.460 -0.000 0.000 0.279 67 C C 2.997 177.961 174.990 -0.043 0.000 1.305 67 C CA 0.538 59.520 59.018 -0.060 0.000 1.757 67 C CB -1.050 26.663 27.740 -0.045 0.000 1.962 67 C HN 0.426 nan 8.230 nan 0.000 0.499 68 R N 1.071 121.540 120.500 -0.053 0.000 2.070 68 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 68 R C 2.241 178.526 176.300 -0.025 0.000 1.138 68 R CA 1.600 57.682 56.100 -0.031 0.000 0.936 68 R CB -0.201 30.081 30.300 -0.029 0.000 0.839 68 R HN 0.446 nan 8.270 nan 0.000 0.429 69 K N -0.421 119.959 120.400 -0.032 0.000 2.147 69 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 69 K C 2.074 178.662 176.600 -0.020 0.000 1.049 69 K CA 1.118 57.392 56.287 -0.021 0.000 0.936 69 K CB 0.080 32.566 32.500 -0.022 0.000 0.722 69 K HN 0.087 nan 8.250 nan 0.000 0.446 70 R N 0.448 120.933 120.500 -0.027 0.000 2.193 70 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 70 R C 0.284 176.575 176.300 -0.015 0.000 1.055 70 R CA 0.569 56.656 56.100 -0.021 0.000 0.995 70 R CB 0.052 30.336 30.300 -0.025 0.000 0.893 70 R HN 0.069 nan 8.270 nan 0.000 0.459 71 K N -0.177 120.214 120.400 -0.015 0.000 3.167 71 K HA -0.119 4.201 4.320 -0.000 0.000 0.272 71 K C -0.418 176.178 176.600 -0.007 0.000 1.137 71 K CA 0.639 56.920 56.287 -0.010 0.000 0.800 71 K CB -1.541 30.954 32.500 -0.009 0.000 1.253 71 K HN 0.196 nan 8.250 nan 0.000 0.497 72 V N -2.598 117.311 119.914 -0.008 0.000 3.103 72 V HA 0.591 4.711 4.120 -0.000 0.000 0.318 72 V C 0.139 176.233 176.094 0.001 0.000 1.114 72 V CA -1.122 61.176 62.300 -0.004 0.000 1.020 72 V CB 1.934 33.754 31.823 -0.005 0.000 1.085 72 V HN 0.171 nan 8.190 nan 0.000 0.446 73 K N 1.371 121.775 120.400 0.006 0.000 2.339 73 K HA 0.385 4.705 4.320 -0.000 0.000 0.286 73 K C -0.606 176.005 176.600 0.020 0.000 1.050 73 K CA 0.073 56.368 56.287 0.013 0.000 0.956 73 K CB 0.364 32.872 32.500 0.013 0.000 0.990 73 K HN 0.986 nan 8.250 nan 0.000 0.475 74 C N 5.969 125.287 119.300 0.031 0.000 2.347 74 C HA 0.282 4.742 4.460 -0.000 0.000 0.353 74 C C 0.893 175.923 174.990 0.066 0.000 1.273 74 C CA -0.567 58.482 59.018 0.052 0.000 1.861 74 C CB -0.247 27.536 27.740 0.073 0.000 2.420 74 C HN 1.055 nan 8.230 nan 0.000 0.542 75 D N 2.582 123.025 120.400 0.071 0.000 2.349 75 D HA -0.061 4.579 4.640 -0.000 0.000 0.224 75 D C 0.619 176.964 176.300 0.075 0.000 1.029 75 D CA 0.069 54.106 54.000 0.061 0.000 0.879 75 D CB -0.129 40.703 40.800 0.052 0.000 0.906 75 D HN 0.755 nan 8.370 nan 0.000 0.528 76 K N -0.073 120.409 120.400 0.137 0.000 2.960 76 K HA -0.178 4.142 4.320 -0.000 0.000 0.259 76 K C -0.163 176.447 176.600 0.017 0.000 1.025 76 K CA 0.379 56.743 56.287 0.129 0.000 0.756 76 K CB -1.603 30.910 32.500 0.022 0.000 1.221 76 K HN 0.393 nan 8.250 nan 0.000 0.483 77 L N 1.116 122.399 121.223 0.101 0.000 2.371 77 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 77 L C 0.975 177.891 176.870 0.076 0.000 1.124 77 L CA -0.666 54.202 54.840 0.047 0.000 0.816 77 L CB 0.705 42.800 42.059 0.060 0.000 1.129 77 L HN 0.064 nan 8.230 nan 0.000 0.448 78 R N 2.598 123.088 120.500 -0.016 0.000 2.720 78 R HA 0.360 4.699 4.340 -0.000 0.000 0.272 78 R C -1.454 174.821 176.300 -0.042 0.000 0.991 78 R CA -1.626 54.459 56.100 -0.024 0.000 1.010 78 R CB 0.771 31.007 30.300 -0.106 0.000 1.141 78 R HN 0.448 nan 8.270 nan 0.000 0.494 79 P HA -0.019 nan 4.420 nan 0.000 0.222 79 P C -0.344 176.781 177.300 -0.292 0.000 1.153 79 P CA 1.246 64.177 63.100 -0.282 0.000 0.798 79 P CB 0.430 31.829 31.700 -0.503 0.000 0.796 80 H N -0.492 118.677 119.070 0.165 0.000 2.717 80 H HA 0.242 4.798 4.556 -0.000 0.000 0.366 80 H C 0.325 175.735 175.328 0.136 0.000 1.132 80 H CA -1.255 54.880 56.048 0.146 0.000 1.180 80 H CB 1.251 31.057 29.762 0.074 0.000 1.678 80 H HN 0.134 nan 8.280 nan 0.000 0.537 81 C N 1.643 121.095 119.300 0.252 0.000 2.656 81 C HA 0.121 4.581 4.460 -0.000 0.000 0.391 81 C C 1.861 176.920 174.990 0.114 0.000 1.300 81 C CA -0.598 58.526 59.018 0.177 0.000 2.302 81 C CB 0.772 28.605 27.740 0.156 0.000 2.655 81 C HN 0.733 nan 8.230 nan 0.000 0.656 82 Q N 0.428 120.279 119.800 0.085 0.000 2.291 82 Q HA -0.122 4.217 4.340 -0.000 0.000 0.205 82 Q C 2.185 178.210 176.000 0.042 0.000 0.970 82 Q CA 1.596 57.436 55.803 0.061 0.000 0.876 82 Q CB -0.273 28.494 28.738 0.048 0.000 0.935 82 Q HN 0.909 nan 8.270 nan 0.000 0.455 83 Q N -0.750 119.071 119.800 0.034 0.000 2.046 83 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 83 Q C 2.219 178.222 176.000 0.005 0.000 0.975 83 Q CA 1.546 57.358 55.803 0.015 0.000 0.836 83 Q CB -0.183 28.559 28.738 0.007 0.000 0.896 83 Q HN 0.353 nan 8.270 nan 0.000 0.428 84 C N -0.643 118.655 119.300 -0.002 0.000 2.446 84 C HA -0.104 4.355 4.460 -0.000 0.000 0.277 84 C C 2.642 177.632 174.990 -0.000 0.000 1.275 84 C CA 1.231 60.235 59.018 -0.023 0.000 1.727 84 C CB -1.035 26.671 27.740 -0.056 0.000 2.010 84 C HN 0.597 nan 8.230 nan 0.000 0.486 85 T N 0.748 115.319 114.554 0.028 0.000 2.607 85 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 85 T C 1.821 176.539 174.700 0.030 0.000 1.049 85 T CA 1.682 63.806 62.100 0.040 0.000 1.162 85 T CB -0.258 68.648 68.868 0.065 0.000 0.863 85 T HN 0.506 nan 8.240 nan 0.000 0.424 86 K N 0.676 121.092 120.400 0.026 0.000 2.209 86 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 86 K C 2.261 178.870 176.600 0.015 0.000 1.048 86 K CA 1.460 57.759 56.287 0.020 0.000 0.940 86 K CB -0.127 32.384 32.500 0.018 0.000 0.729 86 K HN 0.512 nan 8.250 nan 0.000 0.451 87 T N -3.415 111.146 114.554 0.012 0.000 3.107 87 T HA 0.205 4.554 4.350 -0.000 0.000 0.249 87 T C 1.256 175.967 174.700 0.018 0.000 1.096 87 T CA 0.213 62.319 62.100 0.010 0.000 1.012 87 T CB 0.448 69.317 68.868 0.001 0.000 0.977 87 T HN 0.266 nan 8.240 nan 0.000 0.527 88 G N 1.340 110.154 108.800 0.025 0.000 2.136 88 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 88 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 88 G C 0.522 175.475 174.900 0.088 0.000 0.989 88 G CA 0.186 45.311 45.100 0.041 0.000 0.682 88 G HN 1.374 nan 8.290 nan 0.000 0.522 89 V N -3.255 116.691 119.914 0.054 0.000 3.043 89 V HA 0.769 4.889 4.120 -0.000 0.000 0.357 89 V C 1.972 178.004 176.094 -0.103 0.000 1.372 89 V CA 0.719 63.034 62.300 0.024 0.000 1.214 89 V CB -0.078 31.704 31.823 -0.070 0.000 1.224 89 V HN 1.187 nan 8.190 nan 0.000 0.507 90 A N 1.752 124.546 122.820 -0.044 0.000 1.986 90 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 90 A C 2.074 179.345 177.584 -0.522 0.000 1.171 90 A CA 2.248 54.137 52.037 -0.248 0.000 0.640 90 A CB -0.950 17.964 19.000 -0.143 0.000 0.811 90 A HN 0.987 nan 8.150 nan 0.000 0.451 91 H N -0.873 118.004 119.070 -0.321 0.000 2.561 91 H HA 0.112 4.668 4.556 -0.000 0.000 0.278 91 H C 1.186 176.423 175.328 -0.152 0.000 1.014 91 H CA 1.195 57.096 56.048 -0.244 0.000 1.211 91 H CB -0.460 29.235 29.762 -0.112 0.000 1.365 91 H HN 0.489 nan 8.280 nan 0.000 0.594 92 L N 0.374 121.216 121.223 -0.635 0.000 2.766 92 L HA 0.183 4.523 4.340 -0.000 0.000 0.242 92 L C 0.519 177.295 176.870 -0.157 0.000 1.136 92 L CA -0.361 54.240 54.840 -0.398 0.000 0.933 92 L CB 0.674 42.445 42.059 -0.481 0.000 1.241 92 L HN 0.164 nan 8.230 nan 0.000 0.522 93 C N 2.058 121.241 119.300 -0.196 0.000 2.373 93 C HA 0.474 4.934 4.460 -0.000 0.000 0.354 93 C C 0.194 175.213 174.990 0.048 0.000 1.249 93 C CA -0.189 58.751 59.018 -0.129 0.000 1.784 93 C CB -1.420 26.272 27.740 -0.079 0.000 2.408 93 C HN 0.603 nan 8.230 nan 0.000 0.542 94 H N 2.436 121.388 119.070 -0.197 0.000 3.012 94 H HA 0.642 5.197 4.556 -0.000 0.000 0.367 94 H C -1.955 173.192 175.328 -0.301 0.000 1.211 94 H CA -0.789 55.182 56.048 -0.128 0.000 1.139 94 H CB 0.504 30.255 29.762 -0.018 0.000 1.838 94 H HN 0.544 nan 8.280 nan 0.000 0.550 95 Y N 1.289 121.657 120.300 0.113 0.000 2.446 95 Y HA 0.354 4.904 4.550 -0.000 0.000 0.338 95 Y C 0.497 176.467 175.900 0.116 0.000 1.055 95 Y CA -1.307 56.821 58.100 0.046 0.000 1.101 95 Y CB 1.698 40.179 38.460 0.035 0.000 1.221 95 Y HN 0.441 nan 8.280 nan 0.000 0.460 96 M N 1.784 121.519 119.600 0.227 0.000 2.238 96 M HA 0.119 4.598 4.480 -0.000 0.000 0.347 96 M C 0.117 176.503 176.300 0.143 0.000 1.173 96 M CA 0.567 55.971 55.300 0.173 0.000 1.147 96 M CB 0.662 33.341 32.600 0.132 0.000 1.547 96 M HN 0.829 nan 8.290 nan 0.000 0.455 97 E N 0.544 120.806 120.200 0.104 0.000 2.539 97 E HA 0.075 4.425 4.350 -0.000 0.000 0.215 97 E C -0.376 176.255 176.600 0.051 0.000 0.965 97 E CA 0.173 56.615 56.400 0.071 0.000 1.019 97 E CB 0.931 30.665 29.700 0.057 0.000 1.059 97 E HN 0.674 nan 8.360 nan 0.000 0.496 98 Q N -0.530 119.302 119.800 0.054 0.000 2.687 98 Q HA 0.327 4.667 4.340 -0.000 0.000 0.305 98 Q C -0.363 175.676 176.000 0.064 0.000 1.006 98 Q CA -1.007 54.823 55.803 0.044 0.000 0.763 98 Q CB 0.834 29.584 28.738 0.020 0.000 1.506 98 Q HN -0.031 nan 8.270 nan 0.000 0.459 99 T N -2.855 111.741 114.554 0.070 0.000 2.748 99 T HA -0.005 4.345 4.350 -0.000 0.000 0.304 99 T C 0.256 175.045 174.700 0.149 0.000 1.041 99 T CA -0.231 61.941 62.100 0.119 0.000 1.033 99 T CB 0.504 69.444 68.868 0.120 0.000 0.995 99 T HN 0.798 nan 8.240 nan 0.000 0.536 100 W N 1.219 122.533 121.300 0.022 0.000 2.363 100 W HA 0.063 4.723 4.660 -0.000 0.000 0.296 100 W C 2.295 178.825 176.519 0.018 0.000 1.212 100 W CA 1.203 58.561 57.345 0.022 0.000 1.260 100 W CB -0.564 28.906 29.460 0.017 0.000 1.131 100 W HN 0.886 nan 8.180 nan 0.000 0.530 101 A N 0.544 123.614 122.820 0.416 0.000 1.873 101 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 101 A C 1.790 179.333 177.584 -0.068 0.000 1.186 101 A CA 1.888 54.054 52.037 0.214 0.000 0.616 101 A CB -0.893 18.279 19.000 0.288 0.000 0.823 101 A HN 0.472 nan 8.150 nan 0.000 0.442 102 E N -0.618 119.571 120.200 -0.018 0.000 2.077 102 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 102 E C 2.041 178.570 176.600 -0.119 0.000 0.989 102 E CA 1.408 57.779 56.400 -0.049 0.000 0.800 102 E CB -0.116 29.578 29.700 -0.009 0.000 0.746 102 E HN 0.773 nan 8.360 nan 0.000 0.452 103 E N 0.437 120.533 120.200 -0.172 0.000 2.047 103 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 103 E C 2.041 178.448 176.600 -0.322 0.000 0.987 103 E CA 0.973 57.246 56.400 -0.213 0.000 0.799 103 E CB -0.068 29.514 29.700 -0.197 0.000 0.752 103 E HN 0.240 nan 8.360 nan 0.000 0.449 104 A N 0.901 123.372 122.820 -0.582 0.000 1.917 104 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 104 A C 2.078 179.469 177.584 -0.322 0.000 1.182 104 A CA 2.056 53.722 52.037 -0.618 0.000 0.633 104 A CB -0.648 17.652 19.000 -1.167 0.000 0.819 104 A HN 0.284 nan 8.150 nan 0.000 0.448 105 E N 0.126 120.179 120.200 -0.246 0.000 2.150 105 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 105 E C 1.955 178.491 176.600 -0.106 0.000 0.985 105 E CA 1.754 58.075 56.400 -0.132 0.000 0.814 105 E CB -0.228 29.421 29.700 -0.084 0.000 0.752 105 E HN 0.629 nan 8.360 nan 0.000 0.466 106 K N 0.032 120.362 120.400 -0.116 0.000 2.057 106 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 106 K C 1.670 178.217 176.600 -0.087 0.000 1.050 106 K CA 1.409 57.643 56.287 -0.087 0.000 0.935 106 K CB 0.023 32.473 32.500 -0.083 0.000 0.715 106 K HN 0.019 nan 8.250 nan 0.000 0.439 107 E N 0.834 120.967 120.200 -0.112 0.000 2.347 107 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 107 E C 1.938 178.491 176.600 -0.078 0.000 1.008 107 E CA 0.504 56.847 56.400 -0.096 0.000 0.852 107 E CB 0.040 29.671 29.700 -0.116 0.000 0.783 107 E HN 0.393 nan 8.360 nan 0.000 0.505 108 L N 0.023 121.196 121.223 -0.083 0.000 2.072 108 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 108 L C 2.307 179.152 176.870 -0.043 0.000 1.079 108 L CA 0.618 55.423 54.840 -0.059 0.000 0.752 108 L CB -0.176 41.848 42.059 -0.058 0.000 0.906 108 L HN 0.134 nan 8.230 nan 0.000 0.436 109 L N -0.697 120.499 121.223 -0.045 0.000 2.141 109 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 109 L C 2.455 179.306 176.870 -0.032 0.000 1.094 109 L CA 1.012 55.831 54.840 -0.034 0.000 0.763 109 L CB -0.384 41.655 42.059 -0.034 0.000 0.908 109 L HN 0.154 nan 8.230 nan 0.000 0.437 110 K N 0.227 120.604 120.400 -0.039 0.000 2.026 110 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 110 K C 1.715 178.298 176.600 -0.029 0.000 1.048 110 K CA 1.447 57.713 56.287 -0.035 0.000 0.929 110 K CB -0.119 32.355 32.500 -0.043 0.000 0.713 110 K HN 0.135 nan 8.250 nan 0.000 0.439 111 D N 0.077 120.459 120.400 -0.031 0.000 2.116 111 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 111 D C 1.637 177.926 176.300 -0.018 0.000 0.998 111 D CA 1.272 55.258 54.000 -0.024 0.000 0.836 111 D CB -0.356 40.429 40.800 -0.024 0.000 0.951 111 D HN 0.128 nan 8.370 nan 0.000 0.449 112 N N -0.151 118.538 118.700 -0.019 0.000 2.142 112 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 112 N C 1.433 176.935 175.510 -0.013 0.000 1.023 112 N CA 0.846 53.887 53.050 -0.014 0.000 0.852 112 N CB 0.087 38.565 38.487 -0.014 0.000 0.998 112 N HN -0.032 nan 8.380 nan 0.000 0.424 113 E N 0.344 120.535 120.200 -0.016 0.000 2.106 113 E HA -0.068 4.281 4.350 -0.000 0.000 0.192 113 E C 1.922 178.514 176.600 -0.013 0.000 0.984 113 E CA 0.324 56.716 56.400 -0.014 0.000 0.806 113 E CB -0.368 29.323 29.700 -0.016 0.000 0.750 113 E HN 0.378 nan 8.360 nan 0.000 0.458 114 L N 0.743 121.957 121.223 -0.014 0.000 2.017 114 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 114 L C 2.451 179.315 176.870 -0.010 0.000 1.073 114 L CA 1.641 56.473 54.840 -0.013 0.000 0.745 114 L CB -0.240 41.810 42.059 -0.014 0.000 0.894 114 L HN 0.103 nan 8.230 nan 0.000 0.432 115 K N 0.188 120.583 120.400 -0.010 0.000 2.032 115 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 115 K C 2.019 178.615 176.600 -0.007 0.000 1.048 115 K CA 1.784 58.066 56.287 -0.007 0.000 0.927 115 K CB -0.104 32.392 32.500 -0.007 0.000 0.712 115 K HN 0.274 nan 8.250 nan 0.000 0.441 116 K N 0.556 120.952 120.400 -0.007 0.000 2.147 116 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 116 K C 2.242 178.839 176.600 -0.006 0.000 1.049 116 K CA 1.171 57.454 56.287 -0.006 0.000 0.936 116 K CB -0.104 32.392 32.500 -0.007 0.000 0.722 116 K HN 0.228 nan 8.250 nan 0.000 0.446 117 L N 0.466 121.685 121.223 -0.007 0.000 2.044 117 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 117 L C 2.737 179.604 176.870 -0.006 0.000 1.075 117 L CA 1.003 55.839 54.840 -0.006 0.000 0.747 117 L CB -0.303 41.751 42.059 -0.008 0.000 0.903 117 L HN 0.143 nan 8.230 nan 0.000 0.435 118 R N 0.213 120.710 120.500 -0.006 0.000 2.127 118 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 118 R C 2.038 178.335 176.300 -0.004 0.000 1.134 118 R CA 1.594 57.691 56.100 -0.005 0.000 0.975 118 R CB -0.026 30.271 30.300 -0.005 0.000 0.865 118 R HN 0.444 nan 8.270 nan 0.000 0.447 119 E N -0.697 119.500 120.200 -0.004 0.000 2.107 119 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 119 E C 1.999 178.597 176.600 -0.003 0.000 0.982 119 E CA 0.837 57.235 56.400 -0.003 0.000 0.809 119 E CB 0.048 29.746 29.700 -0.003 0.000 0.756 119 E HN 0.109 nan 8.360 nan 0.000 0.459 120 R N 0.514 121.012 120.500 -0.004 0.000 2.090 120 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 120 R C 1.959 178.257 176.300 -0.003 0.000 1.110 120 R CA 0.845 56.943 56.100 -0.003 0.000 0.973 120 R CB -0.349 29.949 30.300 -0.004 0.000 0.869 120 R HN -0.016 nan 8.270 nan 0.000 0.440 121 V N 0.893 120.805 119.914 -0.003 0.000 2.427 121 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 121 V C 2.000 178.092 176.094 -0.003 0.000 1.051 121 V CA 1.730 64.028 62.300 -0.003 0.000 1.048 121 V CB -0.406 31.415 31.823 -0.003 0.000 0.666 121 V HN 0.208 nan 8.190 nan 0.000 0.456 122 K N 0.206 120.604 120.400 -0.003 0.000 2.002 122 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 122 K C 2.559 179.157 176.600 -0.002 0.000 1.048 122 K CA 1.751 58.036 56.287 -0.002 0.000 0.930 122 K CB -1.157 31.342 32.500 -0.002 0.000 0.714 122 K HN 0.343 nan 8.250 nan 0.000 0.438 123 S N 0.313 116.012 115.700 -0.002 0.000 2.359 123 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 123 S C 1.895 176.494 174.600 -0.002 0.000 1.038 123 S CA 1.466 59.665 58.200 -0.002 0.000 1.051 123 S CB -0.444 62.755 63.200 -0.002 0.000 0.944 123 S HN 0.221 nan 8.310 nan 0.000 0.433 124 L N 1.533 122.755 121.223 -0.002 0.000 1.956 124 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 124 L C 2.853 179.722 176.870 -0.002 0.000 1.073 124 L CA 2.240 57.079 54.840 -0.002 0.000 0.762 124 L CB -0.817 41.241 42.059 -0.002 0.000 0.889 124 L HN 0.587 nan 8.230 nan 0.000 0.433 125 E N 0.224 120.423 120.200 -0.002 0.000 2.077 125 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 125 E C 1.591 178.190 176.600 -0.002 0.000 0.989 125 E CA 1.251 57.650 56.400 -0.002 0.000 0.800 125 E CB -0.260 29.439 29.700 -0.002 0.000 0.746 125 E HN 0.269 nan 8.360 nan 0.000 0.452 126 K N 0.178 120.577 120.400 -0.002 0.000 2.632 126 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 126 K C 0.670 177.269 176.600 -0.001 0.000 1.023 126 K CA 0.675 56.961 56.287 -0.001 0.000 1.098 126 K CB 0.267 32.766 32.500 -0.001 0.000 0.862 126 K HN 0.080 nan 8.250 nan 0.000 0.504 127 T N -0.884 113.669 114.554 -0.001 0.000 2.993 127 T HA 0.262 4.612 4.350 -0.000 0.000 0.260 127 T C 0.185 174.884 174.700 -0.001 0.000 0.939 127 T CA -0.340 61.759 62.100 -0.001 0.000 0.886 127 T CB 0.294 69.161 68.868 -0.001 0.000 1.209 127 T HN 0.014 nan 8.240 nan 0.000 0.518 128 L N 0.000 121.222 121.223 -0.001 0.000 2.949 128 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 128 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 128 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502