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 3ae3_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.598 174.600 -0.003 0.000 1.055 35 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 35 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 36 S N 3.237 118.936 115.700 -0.002 0.000 2.480 36 S HA 0.574 5.044 4.470 -0.000 0.000 0.286 36 S C -0.452 174.147 174.600 -0.002 0.000 1.180 36 S CA -0.691 57.509 58.200 0.001 0.000 1.075 36 S CB 0.245 63.448 63.200 0.004 0.000 0.996 36 S HN 0.673 nan 8.310 nan 0.000 0.487 37 K N 3.332 123.733 120.400 0.001 0.000 2.300 37 K HA 0.665 4.985 4.320 -0.000 0.000 0.264 37 K C 0.401 177.007 176.600 0.009 0.000 1.083 37 K CA -0.716 55.571 56.287 -0.001 0.000 0.958 37 K CB 1.095 33.593 32.500 -0.004 0.000 1.318 37 K HN 0.420 nan 8.250 nan 0.000 0.448 38 A N 2.858 125.682 122.820 0.007 0.000 2.035 38 A HA 0.198 4.518 4.320 -0.000 0.000 0.208 38 A C 2.091 179.691 177.584 0.026 0.000 1.206 38 A CA 0.649 52.698 52.037 0.020 0.000 0.773 38 A CB -0.155 18.855 19.000 0.017 0.000 0.878 38 A HN 0.747 nan 8.150 nan 0.000 0.469 39 A N 0.641 123.460 122.820 -0.003 0.000 2.014 39 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 39 A C 2.426 180.031 177.584 0.035 0.000 1.163 39 A CA 2.019 54.045 52.037 -0.019 0.000 0.652 39 A CB -0.686 18.279 19.000 -0.058 0.000 0.808 39 A HN 0.831 nan 8.150 nan 0.000 0.449 40 S N 0.171 115.889 115.700 0.029 0.000 2.357 40 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 40 S C 1.889 176.572 174.600 0.138 0.000 1.031 40 S CA 1.240 59.475 58.200 0.058 0.000 0.982 40 S CB -0.770 62.435 63.200 0.008 0.000 0.853 40 S HN 0.418 nan 8.310 nan 0.000 0.458 41 L N 1.096 122.371 121.223 0.087 0.000 2.083 41 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 41 L C 3.087 179.967 176.870 0.016 0.000 1.083 41 L CA 1.766 56.644 54.840 0.062 0.000 0.752 41 L CB -0.893 41.187 42.059 0.036 0.000 0.899 41 L HN 0.481 nan 8.230 nan 0.000 0.433 42 H N -0.775 118.237 119.070 -0.096 0.000 2.352 42 H HA -0.269 4.287 4.556 -0.000 0.000 0.299 42 H C 2.045 177.206 175.328 -0.278 0.000 1.097 42 H CA 2.240 58.120 56.048 -0.280 0.000 1.311 42 H CB -0.189 29.421 29.762 -0.252 0.000 1.377 42 H HN 0.476 nan 8.280 nan 0.000 0.504 43 W N 1.690 122.960 121.300 -0.049 0.000 2.379 43 W HA -0.157 4.503 4.660 -0.000 0.000 0.307 43 W C 2.412 178.883 176.519 -0.081 0.000 1.200 43 W CA 2.451 59.763 57.345 -0.056 0.000 1.297 43 W CB -0.384 29.055 29.460 -0.036 0.000 1.140 43 W HN 0.061 nan 8.180 nan 0.000 0.507 44 T N -0.261 114.384 114.554 0.152 0.000 2.788 44 T HA -0.137 4.212 4.350 -0.000 0.000 0.268 44 T C 1.877 176.490 174.700 -0.146 0.000 1.044 44 T CA 1.584 63.681 62.100 -0.004 0.000 1.139 44 T CB -1.155 67.787 68.868 0.125 0.000 0.867 44 T HN 0.371 nan 8.240 nan 0.000 0.454 45 G N 1.351 110.038 108.800 -0.188 0.000 2.418 45 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 45 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 45 G C 1.446 176.271 174.900 -0.125 0.000 1.158 45 G CA 0.634 45.615 45.100 -0.198 0.000 0.771 45 G HN 0.512 nan 8.290 nan 0.000 0.545 46 E N -0.005 119.990 120.200 -0.341 0.000 2.153 46 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 46 E C 2.760 179.303 176.600 -0.095 0.000 0.988 46 E CA 0.564 56.892 56.400 -0.121 0.000 0.811 46 E CB 0.048 29.599 29.700 -0.248 0.000 0.746 46 E HN 0.222 nan 8.360 nan 0.000 0.466 47 R N 0.143 120.468 120.500 -0.292 0.000 2.127 47 R HA 0.003 4.343 4.340 -0.000 0.000 0.217 47 R C 2.357 178.585 176.300 -0.121 0.000 1.074 47 R CA 0.489 56.428 56.100 -0.269 0.000 0.991 47 R CB -0.776 29.251 30.300 -0.456 0.000 0.895 47 R HN 0.105 nan 8.270 nan 0.000 0.450 48 V N 1.884 121.754 119.914 -0.072 0.000 2.295 48 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 48 V C 2.636 178.733 176.094 0.004 0.000 1.049 48 V CA 1.956 64.245 62.300 -0.019 0.000 1.024 48 V CB -0.743 31.085 31.823 0.009 0.000 0.648 48 V HN 0.170 nan 8.190 nan 0.000 0.447 49 V N -2.200 117.752 119.914 0.063 0.000 2.626 49 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 49 V C 2.214 178.275 176.094 -0.055 0.000 1.067 49 V CA 2.145 64.471 62.300 0.044 0.000 1.081 49 V CB -0.874 31.024 31.823 0.124 0.000 0.686 49 V HN 0.460 nan 8.190 nan 0.000 0.468 50 S N 1.466 117.126 115.700 -0.068 0.000 2.355 50 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 50 S C 2.078 176.591 174.600 -0.144 0.000 1.031 50 S CA 1.676 59.762 58.200 -0.190 0.000 0.993 50 S CB -0.273 62.864 63.200 -0.105 0.000 0.859 50 S HN 0.859 nan 8.310 nan 0.000 0.453 51 V N 0.068 119.929 119.914 -0.088 0.000 2.626 51 V HA -0.042 4.078 4.120 -0.000 0.000 0.252 51 V C 1.995 178.053 176.094 -0.059 0.000 1.067 51 V CA 1.191 63.452 62.300 -0.066 0.000 1.081 51 V CB -0.898 30.897 31.823 -0.047 0.000 0.686 51 V HN 0.241 nan 8.190 nan 0.000 0.468 52 L N -0.567 120.621 121.223 -0.058 0.000 1.994 52 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 52 L C 2.432 179.264 176.870 -0.064 0.000 1.071 52 L CA 2.173 56.984 54.840 -0.048 0.000 0.745 52 L CB -0.745 41.291 42.059 -0.037 0.000 0.892 52 L HN 0.346 nan 8.230 nan 0.000 0.431 53 L N -1.150 120.010 121.223 -0.105 0.000 2.127 53 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 53 L C 2.261 179.070 176.870 -0.102 0.000 1.089 53 L CA 1.413 56.180 54.840 -0.122 0.000 0.757 53 L CB -0.466 41.456 42.059 -0.229 0.000 0.899 53 L HN 0.248 nan 8.230 nan 0.000 0.434 54 L N -0.744 120.417 121.223 -0.102 0.000 1.994 54 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 54 L C 2.309 179.149 176.870 -0.051 0.000 1.071 54 L CA 2.145 56.941 54.840 -0.074 0.000 0.745 54 L CB -1.303 40.715 42.059 -0.067 0.000 0.892 54 L HN 0.229 nan 8.230 nan 0.000 0.431 55 G N -0.718 108.057 108.800 -0.042 0.000 2.443 55 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 55 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 55 G C 1.559 176.449 174.900 -0.018 0.000 1.131 55 G CA 0.871 45.956 45.100 -0.026 0.000 0.775 55 G HN 0.422 nan 8.290 nan 0.000 0.547 56 L N -0.073 121.136 121.223 -0.023 0.000 2.240 56 L HA 0.166 4.506 4.340 -0.000 0.000 0.211 56 L C 2.692 179.559 176.870 -0.006 0.000 1.106 56 L CA 0.142 54.976 54.840 -0.011 0.000 0.793 56 L CB -0.175 41.876 42.059 -0.012 0.000 0.927 56 L HN 0.191 nan 8.230 nan 0.000 0.446 57 L N -0.084 121.127 121.223 -0.021 0.000 2.109 57 L HA -0.101 4.238 4.340 -0.000 0.000 0.207 57 L C -0.133 176.733 176.870 -0.006 0.000 1.086 57 L CA 1.092 55.917 54.840 -0.024 0.000 0.760 57 L CB -1.702 40.328 42.059 -0.049 0.000 0.910 57 L HN 0.276 nan 8.230 nan 0.000 0.437 58 P HA 0.006 nan 4.420 nan 0.000 0.221 58 P C 1.533 178.888 177.300 0.092 0.000 1.155 58 P CA 1.097 64.218 63.100 0.036 0.000 0.812 58 P CB 0.100 31.804 31.700 0.006 0.000 0.801 59 A N 0.568 123.416 122.820 0.047 0.000 1.902 59 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 59 A C 2.321 179.929 177.584 0.039 0.000 1.181 59 A CA 2.075 54.135 52.037 0.039 0.000 0.623 59 A CB -1.568 17.444 19.000 0.019 0.000 0.818 59 A HN 0.194 nan 8.150 nan 0.000 0.443 60 A N -1.760 121.085 122.820 0.041 0.000 1.969 60 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 60 A C 2.099 179.710 177.584 0.045 0.000 1.169 60 A CA 1.544 53.600 52.037 0.032 0.000 0.635 60 A CB -0.682 18.332 19.000 0.023 0.000 0.810 60 A HN 0.757 nan 8.150 nan 0.000 0.445 61 Y N 0.403 120.672 120.300 -0.050 0.000 2.220 61 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 61 Y C 1.878 177.755 175.900 -0.039 0.000 1.129 61 Y CA 1.574 59.640 58.100 -0.057 0.000 1.161 61 Y CB -0.253 38.164 38.460 -0.073 0.000 0.997 61 Y HN 0.206 nan 8.280 nan 0.000 0.522 62 L N 0.493 121.715 121.223 -0.000 0.000 1.955 62 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 62 L C 0.284 177.077 176.870 -0.128 0.000 1.072 62 L CA 2.026 56.820 54.840 -0.076 0.000 0.755 62 L CB -0.707 41.367 42.059 0.025 0.000 0.888 62 L HN 0.438 nan 8.230 nan 0.000 0.432 63 N N -0.576 118.083 118.700 -0.070 0.000 2.573 63 N HA 0.258 4.997 4.740 -0.000 0.000 0.262 63 N C -2.674 172.807 175.510 -0.047 0.000 1.029 63 N CA -1.590 51.421 53.050 -0.065 0.000 0.882 63 N CB 1.410 39.874 38.487 -0.038 0.000 1.204 63 N HN -0.112 nan 8.380 nan 0.000 0.519 64 P HA 0.138 nan 4.420 nan 0.000 0.231 64 P C 0.167 177.452 177.300 -0.025 0.000 1.811 64 P CA -0.452 62.624 63.100 -0.040 0.000 1.051 64 P CB -0.359 31.308 31.700 -0.055 0.000 1.951 65 C N -0.863 118.430 119.300 -0.010 0.000 2.365 65 C HA 0.519 4.979 4.460 -0.000 0.000 0.374 65 C C 2.296 177.295 174.990 0.016 0.000 1.318 65 C CA -0.216 58.803 59.018 0.002 0.000 2.239 65 C CB 0.542 28.288 27.740 0.009 0.000 2.144 65 C HN 0.364 nan 8.230 nan 0.000 0.581 66 S N 0.036 115.758 115.700 0.036 0.000 2.371 66 S HA -0.024 4.445 4.470 -0.000 0.000 0.224 66 S C 2.055 176.754 174.600 0.165 0.000 1.029 66 S CA 1.524 59.767 58.200 0.072 0.000 0.978 66 S CB -0.756 62.505 63.200 0.101 0.000 0.833 66 S HN 1.142 nan 8.310 nan 0.000 0.466 67 A N 0.860 123.771 122.820 0.152 0.000 2.015 67 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 67 A C 2.087 179.762 177.584 0.153 0.000 1.163 67 A CA 1.665 53.809 52.037 0.179 0.000 0.646 67 A CB -0.613 18.442 19.000 0.091 0.000 0.806 67 A HN 0.594 nan 8.150 nan 0.000 0.448 68 M N -0.020 119.633 119.600 0.089 0.000 2.175 68 M HA -0.102 4.377 4.480 -0.000 0.000 0.264 68 M C 1.263 177.595 176.300 0.054 0.000 1.063 68 M CA 1.705 57.041 55.300 0.060 0.000 1.119 68 M CB -0.391 32.227 32.600 0.030 0.000 1.377 68 M HN 0.350 nan 8.290 nan 0.000 0.415 69 D N -1.079 119.332 120.400 0.019 0.000 2.123 69 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 69 D C 1.867 178.113 176.300 -0.090 0.000 0.992 69 D CA 1.609 55.566 54.000 -0.071 0.000 0.833 69 D CB -0.297 40.394 40.800 -0.183 0.000 0.954 69 D HN 0.471 nan 8.370 nan 0.000 0.455 70 Y N 1.320 121.654 120.300 0.057 0.000 2.184 70 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 70 Y C 2.859 178.825 175.900 0.110 0.000 1.129 70 Y CA 1.331 59.476 58.100 0.076 0.000 1.144 70 Y CB -0.437 38.055 38.460 0.053 0.000 0.995 70 Y HN -0.030 nan 8.280 nan 0.000 0.513 71 S N 0.113 115.952 115.700 0.231 0.000 2.399 71 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 71 S C 1.969 176.628 174.600 0.099 0.000 1.022 71 S CA 1.040 59.324 58.200 0.140 0.000 0.983 71 S CB -0.693 62.562 63.200 0.090 0.000 0.803 71 S HN 0.388 nan 8.310 nan 0.000 0.480 72 L N 1.459 122.732 121.223 0.084 0.000 2.093 72 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 72 L C 2.772 179.687 176.870 0.075 0.000 1.085 72 L CA 1.846 56.718 54.840 0.053 0.000 0.755 72 L CB -1.515 40.561 42.059 0.030 0.000 0.904 72 L HN 0.476 nan 8.230 nan 0.000 0.435 73 A N -0.435 122.456 122.820 0.118 0.000 1.930 73 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 73 A C 2.419 180.179 177.584 0.295 0.000 1.175 73 A CA 1.452 53.597 52.037 0.182 0.000 0.627 73 A CB -0.542 18.552 19.000 0.158 0.000 0.815 73 A HN 0.495 nan 8.150 nan 0.000 0.443 74 A N -0.255 122.743 122.820 0.296 0.000 1.929 74 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 74 A C 2.442 179.985 177.584 -0.069 0.000 1.176 74 A CA 1.746 53.830 52.037 0.078 0.000 0.628 74 A CB -0.819 18.210 19.000 0.048 0.000 0.816 74 A HN 0.931 nan 8.150 nan 0.000 0.444 75 A N -0.614 122.200 122.820 -0.011 0.000 1.929 75 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 75 A C 2.025 179.601 177.584 -0.013 0.000 1.176 75 A CA 1.268 53.281 52.037 -0.040 0.000 0.628 75 A CB -0.401 18.584 19.000 -0.026 0.000 0.816 75 A HN 0.363 nan 8.150 nan 0.000 0.444 76 L N 0.593 121.831 121.223 0.024 0.000 2.017 76 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 76 L C 2.952 179.854 176.870 0.052 0.000 1.073 76 L CA 2.684 57.556 54.840 0.053 0.000 0.745 76 L CB -1.802 40.291 42.059 0.056 0.000 0.894 76 L HN 0.665 nan 8.230 nan 0.000 0.432 77 T N -2.925 111.646 114.554 0.030 0.000 2.857 77 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 77 T C 2.122 176.756 174.700 -0.110 0.000 1.048 77 T CA 0.782 62.883 62.100 0.002 0.000 1.139 77 T CB -0.505 68.398 68.868 0.060 0.000 0.874 77 T HN 0.172 nan 8.240 nan 0.000 0.455 78 L N 0.206 121.287 121.223 -0.236 0.000 2.005 78 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 78 L C 2.895 179.543 176.870 -0.370 0.000 1.072 78 L CA 1.991 56.551 54.840 -0.467 0.000 0.744 78 L CB -0.494 41.186 42.059 -0.632 0.000 0.895 78 L HN 0.362 nan 8.230 nan 0.000 0.433 79 H N -0.550 118.386 119.070 -0.224 0.000 2.387 79 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 79 H C 1.933 177.274 175.328 0.022 0.000 1.099 79 H CA 1.688 57.710 56.048 -0.043 0.000 1.315 79 H CB -0.222 29.532 29.762 -0.013 0.000 1.380 79 H HN 0.315 nan 8.280 nan 0.000 0.513 80 G N -1.509 107.280 108.800 -0.019 0.000 2.408 80 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.217 80 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.217 80 G C 1.615 176.513 174.900 -0.003 0.000 1.150 80 G CA 0.937 46.022 45.100 -0.025 0.000 0.776 80 G HN 0.562 nan 8.290 nan 0.000 0.542 81 H N -0.986 118.022 119.070 -0.103 0.000 2.326 81 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 81 H C 2.162 177.532 175.328 0.071 0.000 1.081 81 H CA 1.716 57.724 56.048 -0.067 0.000 1.334 81 H CB -0.107 29.547 29.762 -0.179 0.000 1.385 81 H HN 0.357 nan 8.280 nan 0.000 0.504 82 W N 0.594 121.865 121.300 -0.048 0.000 2.436 82 W HA 0.149 4.809 4.660 -0.000 0.000 0.284 82 W C 2.610 179.056 176.519 -0.122 0.000 1.225 82 W CA 1.108 58.410 57.345 -0.071 0.000 1.271 82 W CB -1.141 28.298 29.460 -0.035 0.000 1.114 82 W HN 0.386 nan 8.180 nan 0.000 0.559 83 G N 0.776 109.583 108.800 0.012 0.000 2.453 83 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 83 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 83 G C 1.394 176.270 174.900 -0.040 0.000 1.201 83 G CA 1.222 46.266 45.100 -0.094 0.000 0.784 83 G HN -0.006 nan 8.290 nan 0.000 0.545 84 I N 2.096 122.643 120.570 -0.038 0.000 2.394 84 I HA -0.076 4.094 4.170 -0.000 0.000 0.251 84 I C 3.055 179.147 176.117 -0.042 0.000 1.136 84 I CA 1.160 62.445 61.300 -0.024 0.000 1.425 84 I CB -1.628 36.365 38.000 -0.012 0.000 1.079 84 I HN 0.241 nan 8.210 nan 0.000 0.425 85 G N 0.783 109.540 108.800 -0.072 0.000 2.505 85 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 85 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 85 G C 1.542 176.414 174.900 -0.046 0.000 1.145 85 G CA 0.533 45.593 45.100 -0.068 0.000 0.761 85 G HN 0.355 nan 8.290 nan 0.000 0.571 86 Q N 0.092 119.870 119.800 -0.036 0.000 2.049 86 Q HA -0.025 4.315 4.340 -0.000 0.000 0.198 86 Q C 3.047 178.978 176.000 -0.115 0.000 0.971 86 Q CA 1.154 56.916 55.803 -0.069 0.000 0.833 86 Q CB -0.910 27.800 28.738 -0.047 0.000 0.896 86 Q HN 0.423 nan 8.270 nan 0.000 0.434 87 V N 0.765 120.629 119.914 -0.084 0.000 2.380 87 V HA -0.222 3.897 4.120 -0.000 0.000 0.251 87 V C 2.525 178.583 176.094 -0.059 0.000 1.063 87 V CA 1.449 63.698 62.300 -0.084 0.000 1.055 87 V CB -0.853 31.005 31.823 0.058 0.000 0.657 87 V HN 0.071 nan 8.190 nan 0.000 0.455 88 V N 1.076 120.976 119.914 -0.024 0.000 2.270 88 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 88 V C 2.764 178.837 176.094 -0.036 0.000 1.043 88 V CA 2.611 64.911 62.300 0.001 0.000 1.014 88 V CB -1.245 30.576 31.823 -0.003 0.000 0.645 88 V HN 0.798 nan 8.190 nan 0.000 0.447 89 T N -2.305 112.205 114.554 -0.073 0.000 2.929 89 T HA -0.175 4.175 4.350 -0.000 0.000 0.271 89 T C 1.376 176.002 174.700 -0.124 0.000 1.085 89 T CA 1.501 63.551 62.100 -0.084 0.000 1.125 89 T CB -0.352 68.461 68.868 -0.092 0.000 0.874 89 T HN 0.402 nan 8.240 nan 0.000 0.494 90 D N 0.367 120.630 120.400 -0.228 0.000 2.162 90 D HA 0.093 4.733 4.640 -0.000 0.000 0.205 90 D C 1.492 177.605 176.300 -0.313 0.000 0.964 90 D CA 1.019 54.791 54.000 -0.380 0.000 0.847 90 D CB -0.129 40.245 40.800 -0.710 0.000 0.988 90 D HN 0.606 nan 8.370 nan 0.000 0.480 91 Y N -0.294 120.003 120.300 -0.004 0.000 2.559 91 Y HA 0.195 4.745 4.550 -0.000 0.000 0.279 91 Y C 0.830 176.729 175.900 -0.002 0.000 1.117 91 Y CA -0.380 57.719 58.100 -0.002 0.000 1.263 91 Y CB 0.527 38.986 38.460 -0.000 0.000 1.230 91 Y HN -0.334 nan 8.280 nan 0.000 0.528 92 V N 4.433 124.427 119.914 0.134 0.000 2.409 92 V HA 0.024 4.144 4.120 -0.000 0.000 0.270 92 V C 0.086 176.210 176.094 0.049 0.000 1.019 92 V CA -0.176 62.172 62.300 0.079 0.000 1.066 92 V CB -0.591 31.265 31.823 0.055 0.000 1.021 92 V HN 0.171 nan 8.190 nan 0.000 0.476 93 R N 3.618 124.147 120.500 0.048 0.000 2.459 93 R HA 0.674 5.014 4.340 -0.000 0.000 0.281 93 R C 0.841 177.154 176.300 0.022 0.000 1.050 93 R CA 0.559 56.678 56.100 0.033 0.000 1.055 93 R CB 0.977 31.297 30.300 0.035 0.000 1.045 93 R HN 1.007 nan 8.270 nan 0.000 0.495 94 G N 1.662 110.470 108.800 0.014 0.000 2.584 94 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.229 94 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.229 94 G C 0.116 175.022 174.900 0.009 0.000 1.320 94 G CA 0.423 45.530 45.100 0.011 0.000 0.891 94 G HN 0.576 nan 8.290 nan 0.000 0.573 95 D N -1.304 119.102 120.400 0.010 0.000 2.514 95 D HA 0.455 5.095 4.640 -0.000 0.000 0.249 95 D C 2.611 178.919 176.300 0.013 0.000 1.036 95 D CA 1.690 55.696 54.000 0.010 0.000 0.911 95 D CB -0.225 40.580 40.800 0.008 0.000 1.145 95 D HN 0.926 nan 8.370 nan 0.000 0.495 96 A N 0.674 123.502 122.820 0.013 0.000 1.873 96 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 96 A C 2.242 179.837 177.584 0.018 0.000 1.193 96 A CA 1.350 53.396 52.037 0.014 0.000 0.629 96 A CB -0.947 18.061 19.000 0.013 0.000 0.826 96 A HN 0.347 nan 8.150 nan 0.000 0.447 97 L N -1.393 119.841 121.223 0.019 0.000 2.240 97 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 97 L C 2.720 179.605 176.870 0.025 0.000 1.106 97 L CA 1.171 56.024 54.840 0.023 0.000 0.793 97 L CB -0.255 41.818 42.059 0.024 0.000 0.927 97 L HN 0.503 nan 8.230 nan 0.000 0.446 98 Q N 0.819 120.632 119.800 0.021 0.000 2.061 98 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 98 Q C 2.159 178.173 176.000 0.023 0.000 0.984 98 Q CA 1.900 57.715 55.803 0.019 0.000 0.846 98 Q CB -0.081 28.664 28.738 0.012 0.000 0.902 98 Q HN 0.254 nan 8.270 nan 0.000 0.421 99 K N -1.089 119.325 120.400 0.023 0.000 2.097 99 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 99 K C 1.861 178.482 176.600 0.034 0.000 1.050 99 K CA 1.133 57.437 56.287 0.028 0.000 0.938 99 K CB -0.246 32.269 32.500 0.025 0.000 0.718 99 K HN 0.278 nan 8.250 nan 0.000 0.442 100 A N 0.881 123.720 122.820 0.032 0.000 1.897 100 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 100 A C 2.276 179.885 177.584 0.042 0.000 1.181 100 A CA 1.612 53.670 52.037 0.036 0.000 0.620 100 A CB -0.657 18.361 19.000 0.030 0.000 0.821 100 A HN 0.437 nan 8.150 nan 0.000 0.443 101 A N -0.627 122.216 122.820 0.038 0.000 1.969 101 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 101 A C 2.050 179.662 177.584 0.047 0.000 1.169 101 A CA 1.555 53.616 52.037 0.041 0.000 0.635 101 A CB -0.263 18.759 19.000 0.037 0.000 0.810 101 A HN 0.302 nan 8.150 nan 0.000 0.445 102 K N -0.208 120.220 120.400 0.046 0.000 2.217 102 K HA 0.096 4.416 4.320 -0.000 0.000 0.202 102 K C 2.101 178.756 176.600 0.092 0.000 1.051 102 K CA 1.090 57.413 56.287 0.059 0.000 0.952 102 K CB -0.386 32.145 32.500 0.052 0.000 0.736 102 K HN 0.454 nan 8.250 nan 0.000 0.453 103 A N 0.593 123.461 122.820 0.079 0.000 1.898 103 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 103 A C 2.385 180.028 177.584 0.098 0.000 1.183 103 A CA 1.564 53.653 52.037 0.086 0.000 0.622 103 A CB -0.755 18.285 19.000 0.067 0.000 0.824 103 A HN 0.321 nan 8.150 nan 0.000 0.444 104 G N -0.044 108.806 108.800 0.084 0.000 2.408 104 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 104 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 104 G C 1.480 176.443 174.900 0.105 0.000 1.150 104 G CA 1.193 46.344 45.100 0.085 0.000 0.776 104 G HN 0.506 nan 8.290 nan 0.000 0.542 105 L N 0.119 121.408 121.223 0.110 0.000 2.056 105 L HA 0.140 4.479 4.340 -0.000 0.000 0.207 105 L C 2.472 179.487 176.870 0.241 0.000 1.078 105 L CA 1.495 56.419 54.840 0.139 0.000 0.749 105 L CB -0.557 41.546 42.059 0.074 0.000 0.901 105 L HN 0.161 nan 8.230 nan 0.000 0.433 106 L N 0.054 121.433 121.223 0.259 0.000 2.046 106 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 106 L C 2.530 179.480 176.870 0.134 0.000 1.077 106 L CA 2.039 57.016 54.840 0.228 0.000 0.747 106 L CB -0.999 41.166 42.059 0.177 0.000 0.896 106 L HN 0.315 nan 8.230 nan 0.000 0.432 107 A N -0.702 122.211 122.820 0.155 0.000 1.902 107 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 107 A C 2.357 180.123 177.584 0.303 0.000 1.181 107 A CA 1.967 54.129 52.037 0.209 0.000 0.623 107 A CB -0.955 18.175 19.000 0.218 0.000 0.818 107 A HN 0.499 nan 8.150 nan 0.000 0.443 108 L N -0.459 120.899 121.223 0.225 0.000 2.017 108 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 108 L C 2.785 179.780 176.870 0.209 0.000 1.073 108 L CA 1.854 56.816 54.840 0.204 0.000 0.745 108 L CB -0.277 41.861 42.059 0.133 0.000 0.894 108 L HN 0.385 nan 8.230 nan 0.000 0.432 109 S N -0.302 115.501 115.700 0.172 0.000 2.368 109 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 109 S C 2.038 176.691 174.600 0.088 0.000 1.030 109 S CA 1.199 59.465 58.200 0.110 0.000 0.999 109 S CB -0.328 62.889 63.200 0.027 0.000 0.844 109 S HN 0.612 nan 8.310 nan 0.000 0.459 110 A N 0.562 123.416 122.820 0.057 0.000 1.902 110 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 110 A C 1.877 179.470 177.584 0.016 0.000 1.181 110 A CA 1.313 53.357 52.037 0.012 0.000 0.623 110 A CB -0.880 18.077 19.000 -0.071 0.000 0.818 110 A HN 0.499 nan 8.150 nan 0.000 0.443 111 F N 0.412 120.396 119.950 0.056 0.000 2.234 111 F HA -0.113 4.413 4.527 -0.000 0.000 0.299 111 F C 2.687 178.518 175.800 0.051 0.000 1.087 111 F CA 1.747 59.772 58.000 0.042 0.000 1.340 111 F CB -0.194 38.822 39.000 0.026 0.000 1.031 111 F HN 0.170 nan 8.300 nan 0.000 0.500 112 T N -0.207 114.496 114.554 0.249 0.000 2.770 112 T HA -0.187 4.162 4.350 -0.000 0.000 0.263 112 T C 1.681 176.490 174.700 0.181 0.000 1.039 112 T CA 1.162 63.370 62.100 0.181 0.000 1.142 112 T CB -0.608 68.350 68.868 0.150 0.000 0.868 112 T HN 0.210 nan 8.240 nan 0.000 0.435 113 F N 2.358 122.333 119.950 0.041 0.000 2.146 113 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 113 F C 2.405 178.243 175.800 0.063 0.000 1.096 113 F CA 0.781 58.799 58.000 0.030 0.000 1.275 113 F CB -0.669 38.321 39.000 -0.016 0.000 1.008 113 F HN 0.132 nan 8.300 nan 0.000 0.480 114 A N 0.108 122.898 122.820 -0.050 0.000 1.969 114 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 114 A C 2.468 180.049 177.584 -0.005 0.000 1.169 114 A CA 1.449 53.419 52.037 -0.111 0.000 0.635 114 A CB -1.724 17.238 19.000 -0.063 0.000 0.810 114 A HN 0.490 nan 8.150 nan 0.000 0.445 115 G N -0.365 108.474 108.800 0.064 0.000 2.421 115 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 115 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 115 G C 1.511 176.508 174.900 0.162 0.000 1.143 115 G CA 0.903 46.079 45.100 0.127 0.000 0.784 115 G HN 0.428 nan 8.290 nan 0.000 0.541 116 L N -0.046 121.216 121.223 0.064 0.000 2.131 116 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 116 L C 2.921 179.819 176.870 0.047 0.000 1.087 116 L CA 0.400 55.275 54.840 0.058 0.000 0.767 116 L CB -0.402 41.667 42.059 0.016 0.000 0.917 116 L HN 0.219 nan 8.230 nan 0.000 0.441 117 C N -1.100 118.152 119.300 -0.080 0.000 2.425 117 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 117 C C 2.723 177.823 174.990 0.182 0.000 1.280 117 C CA 0.411 59.425 59.018 -0.007 0.000 1.744 117 C CB -0.769 26.868 27.740 -0.172 0.000 1.989 117 C HN 0.516 nan 8.230 nan 0.000 0.491 118 Y N 0.132 120.504 120.300 0.120 0.000 2.224 118 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 118 Y C 2.185 178.236 175.900 0.253 0.000 1.146 118 Y CA 1.754 60.003 58.100 0.247 0.000 1.182 118 Y CB -0.539 38.039 38.460 0.197 0.000 0.983 118 Y HN 0.347 nan 8.280 nan 0.000 0.524 119 F N 0.765 120.801 119.950 0.144 0.000 2.206 119 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 119 F C 1.957 177.713 175.800 -0.073 0.000 1.090 119 F CA 1.618 59.639 58.000 0.036 0.000 1.323 119 F CB -0.370 38.661 39.000 0.051 0.000 1.028 119 F HN 0.031 nan 8.300 nan 0.000 0.492 120 N N -0.751 117.937 118.700 -0.019 0.000 2.216 120 N HA -0.196 4.543 4.740 -0.000 0.000 0.183 120 N C 1.701 177.120 175.510 -0.153 0.000 1.017 120 N CA 1.270 54.166 53.050 -0.257 0.000 0.861 120 N CB -0.804 37.225 38.487 -0.763 0.000 0.986 120 N HN 0.369 nan 8.380 nan 0.000 0.428 121 Y N 1.139 121.335 120.300 -0.174 0.000 2.206 121 Y HA -0.031 4.518 4.550 -0.000 0.000 0.292 121 Y C 2.102 177.743 175.900 -0.433 0.000 1.123 121 Y CA 1.565 59.539 58.100 -0.210 0.000 1.142 121 Y CB -0.299 38.033 38.460 -0.214 0.000 1.006 121 Y HN 0.190 nan 8.280 nan 0.000 0.518 122 H N -1.296 117.501 119.070 -0.454 0.000 2.595 122 H HA 0.155 4.711 4.556 -0.000 0.000 0.265 122 H C 0.160 175.206 175.328 -0.470 0.000 0.953 122 H CA 0.594 56.293 56.048 -0.583 0.000 1.197 122 H CB 0.630 29.934 29.762 -0.764 0.000 1.438 122 H HN 0.320 nan 8.280 nan 0.000 0.531 123 D N -0.128 120.014 120.400 -0.429 0.000 2.712 123 D HA 0.069 4.708 4.640 -0.000 0.000 0.252 123 D C 1.531 177.511 176.300 -0.533 0.000 1.123 123 D CA -0.184 53.488 54.000 -0.546 0.000 1.109 123 D CB 2.510 42.761 40.800 -0.915 0.000 1.313 123 D HN -0.055 nan 8.370 nan 0.000 0.629 124 V N -1.566 118.032 119.914 -0.527 0.000 2.759 124 V HA 0.244 4.364 4.120 -0.000 0.000 0.256 124 V C 1.069 177.028 176.094 -0.226 0.000 1.080 124 V CA 1.185 63.313 62.300 -0.288 0.000 1.101 124 V CB -1.359 30.376 31.823 -0.147 0.000 0.698 124 V HN 0.836 nan 8.190 nan 0.000 0.477 125 G N -0.451 108.145 108.800 -0.340 0.000 2.690 125 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 125 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 125 G C -0.051 175.015 174.900 0.277 0.000 1.277 125 G CA -0.252 44.831 45.100 -0.029 0.000 0.799 125 G HN 0.323 nan 8.290 nan 0.000 0.613 126 I N 0.082 120.802 120.570 0.251 0.000 2.118 126 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 126 I C 3.169 179.348 176.117 0.102 0.000 1.070 126 I CA 2.335 63.730 61.300 0.159 0.000 1.327 126 I CB -0.729 37.297 38.000 0.045 0.000 1.034 126 I HN 0.682 nan 8.210 nan 0.000 0.405 127 C N 0.567 119.898 119.300 0.053 0.000 2.413 127 C HA -0.222 4.238 4.460 -0.000 0.000 0.278 127 C C 2.917 177.931 174.990 0.040 0.000 1.224 127 C CA 1.405 60.440 59.018 0.027 0.000 1.732 127 C CB -0.858 26.883 27.740 0.003 0.000 2.050 127 C HN 0.434 nan 8.230 nan 0.000 0.463 128 K N 1.211 121.636 120.400 0.042 0.000 2.147 128 K HA -0.043 4.276 4.320 -0.000 0.000 0.205 128 K C 1.945 178.598 176.600 0.088 0.000 1.049 128 K CA 1.651 57.963 56.287 0.042 0.000 0.936 128 K CB -0.428 32.078 32.500 0.009 0.000 0.722 128 K HN 0.410 nan 8.250 nan 0.000 0.446 129 A N -0.020 122.891 122.820 0.151 0.000 1.902 129 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 129 A C 2.253 179.928 177.584 0.152 0.000 1.181 129 A CA 1.785 53.945 52.037 0.206 0.000 0.623 129 A CB -0.701 18.512 19.000 0.356 0.000 0.818 129 A HN 0.124 nan 8.150 nan 0.000 0.443 130 V N -0.134 119.849 119.914 0.115 0.000 2.307 130 V HA -0.235 3.884 4.120 -0.000 0.000 0.245 130 V C 3.068 179.255 176.094 0.154 0.000 1.045 130 V CA 1.907 64.271 62.300 0.108 0.000 1.024 130 V CB -1.313 30.513 31.823 0.006 0.000 0.651 130 V HN 0.609 nan 8.190 nan 0.000 0.449 131 A N -0.581 122.303 122.820 0.106 0.000 1.908 131 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 131 A C 2.252 179.931 177.584 0.157 0.000 1.181 131 A CA 2.404 54.513 52.037 0.120 0.000 0.627 131 A CB -0.491 18.547 19.000 0.062 0.000 0.818 131 A HN 0.511 nan 8.150 nan 0.000 0.445 132 M N -1.542 118.137 119.600 0.132 0.000 2.099 132 M HA -0.071 4.408 4.480 -0.000 0.000 0.262 132 M C 2.209 178.593 176.300 0.140 0.000 1.067 132 M CA 1.432 56.802 55.300 0.117 0.000 1.124 132 M CB -0.374 32.283 32.600 0.095 0.000 1.353 132 M HN 0.454 nan 8.290 nan 0.000 0.410 133 L N -0.314 121.015 121.223 0.176 0.000 2.079 133 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 133 L C 2.052 179.049 176.870 0.210 0.000 1.081 133 L CA 1.864 56.813 54.840 0.182 0.000 0.752 133 L CB -0.546 41.645 42.059 0.218 0.000 0.896 133 L HN 0.416 nan 8.230 nan 0.000 0.433 134 W N 0.403 121.722 121.300 0.031 0.000 2.443 134 W HA -0.053 4.607 4.660 -0.000 0.000 0.296 134 W C 0.943 177.478 176.519 0.027 0.000 1.202 134 W CA 0.360 57.723 57.345 0.030 0.000 1.312 134 W CB 0.148 29.632 29.460 0.039 0.000 1.120 134 W HN 0.018 nan 8.180 nan 0.000 0.536 135 K N 1.586 122.111 120.400 0.208 0.000 2.243 135 K HA 0.109 4.429 4.320 -0.000 0.000 0.232 135 K C -0.241 176.384 176.600 0.041 0.000 1.237 135 K CA 0.125 56.474 56.287 0.103 0.000 1.161 135 K CB -0.470 32.092 32.500 0.103 0.000 1.505 135 K HN 0.090 nan 8.250 nan 0.000 0.271 136 L N 0.000 121.214 121.223 -0.015 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 136 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502