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 3hyk_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXIVGIGID IIELNRIEKX LDXXXKFXER ILTENERNVA KGLKGSRLTE DATA SEQUENCE FVAGRFAAKE AYSKAVGTGI GKEVSFLDIE VRNDDRGKPI LITSTEHIVH DATA SEQUENCE LSISHSKEFA VAQVVLESSS 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.506 175.510 -0.007 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 V N 2.552 122.374 119.914 -0.154 0.000 2.591 3 V HA 0.596 4.715 4.120 -0.000 0.000 0.249 3 V C 0.742 176.756 176.094 -0.134 0.000 1.053 3 V CA 1.592 63.770 62.300 -0.203 0.000 1.068 3 V CB 0.100 31.656 31.823 -0.446 0.000 0.689 3 V HN 0.931 nan 8.190 nan 0.000 0.462 4 G N -0.032 108.704 108.800 -0.107 0.000 2.387 4 G HA2 0.562 4.522 3.960 -0.000 0.000 0.294 4 G HA3 0.562 4.522 3.960 -0.000 0.000 0.294 4 G C -1.506 173.363 174.900 -0.052 0.000 1.509 4 G CA -0.291 44.762 45.100 -0.078 0.000 0.806 4 G HN 1.002 nan 8.290 nan 0.000 0.546 5 I N -1.719 118.827 120.570 -0.040 0.000 2.828 5 I HA 0.996 5.166 4.170 -0.000 0.000 0.302 5 I C -0.067 176.038 176.117 -0.020 0.000 1.101 5 I CA -1.266 60.024 61.300 -0.017 0.000 1.031 5 I CB 2.575 40.571 38.000 -0.007 0.000 1.231 5 I HN 1.058 nan 8.210 nan 0.000 0.427 6 G N 4.692 113.492 108.800 -0.000 0.000 2.719 6 G HA2 0.689 4.648 3.960 -0.000 0.000 0.298 6 G HA3 0.689 4.648 3.960 -0.000 0.000 0.298 6 G C -1.997 172.921 174.900 0.031 0.000 1.411 6 G CA -0.627 44.477 45.100 0.006 0.000 0.991 6 G HN 0.801 nan 8.290 nan 0.000 0.509 7 I N 0.517 121.108 120.570 0.035 0.000 2.865 7 I HA 0.687 4.857 4.170 -0.000 0.000 0.302 7 I C -1.921 174.234 176.117 0.063 0.000 1.140 7 I CA -0.876 60.452 61.300 0.047 0.000 1.021 7 I CB 2.792 40.811 38.000 0.031 0.000 1.233 7 I HN 0.518 nan 8.210 nan 0.000 0.427 8 D N 5.492 125.940 120.400 0.081 0.000 2.837 8 D HA 0.476 5.116 4.640 -0.000 0.000 0.220 8 D C -1.725 174.639 176.300 0.107 0.000 1.236 8 D CA -0.231 53.833 54.000 0.105 0.000 0.838 8 D CB 2.504 43.395 40.800 0.152 0.000 1.647 8 D HN 0.498 nan 8.370 nan 0.000 0.486 9 I N 3.858 124.493 120.570 0.109 0.000 2.466 9 I HA 0.552 4.721 4.170 -0.000 0.000 0.289 9 I C -1.251 174.961 176.117 0.158 0.000 1.026 9 I CA -0.666 60.714 61.300 0.133 0.000 1.078 9 I CB 0.941 38.998 38.000 0.095 0.000 1.249 9 I HN 0.394 nan 8.210 nan 0.000 0.429 10 I N 6.684 127.359 120.570 0.175 0.000 2.498 10 I HA 0.320 4.489 4.170 -0.000 0.000 0.290 10 I C -0.505 175.630 176.117 0.030 0.000 1.032 10 I CA -0.725 60.618 61.300 0.073 0.000 1.073 10 I CB 2.084 40.065 38.000 -0.033 0.000 1.251 10 I HN 0.506 nan 8.210 nan 0.000 0.426 11 E N 5.753 125.892 120.200 -0.101 0.000 2.217 11 E HA 0.153 4.502 4.350 -0.000 0.000 0.279 11 E C 0.768 177.179 176.600 -0.315 0.000 1.068 11 E CA -0.197 55.958 56.400 -0.408 0.000 0.882 11 E CB 1.239 30.740 29.700 -0.333 0.000 1.039 11 E HN 0.556 nan 8.360 nan 0.000 0.418 12 L N 3.050 124.071 121.223 -0.337 0.000 2.079 12 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 12 L C 1.543 178.299 176.870 -0.191 0.000 1.081 12 L CA 1.066 55.782 54.840 -0.207 0.000 0.752 12 L CB -0.389 41.573 42.059 -0.161 0.000 0.896 12 L HN 0.493 nan 8.230 nan 0.000 0.433 13 N N -0.171 118.399 118.700 -0.216 0.000 2.364 13 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 13 N C 1.805 177.215 175.510 -0.167 0.000 1.022 13 N CA 0.807 53.756 53.050 -0.168 0.000 0.883 13 N CB -0.241 38.153 38.487 -0.155 0.000 0.965 13 N HN 0.281 nan 8.380 nan 0.000 0.438 14 R N 0.374 120.761 120.500 -0.189 0.000 2.073 14 R HA 0.057 4.397 4.340 -0.000 0.000 0.229 14 R C 1.526 177.680 176.300 -0.242 0.000 1.120 14 R CA 0.794 56.778 56.100 -0.194 0.000 0.967 14 R CB -0.048 30.142 30.300 -0.183 0.000 0.862 14 R HN 0.049 nan 8.270 nan 0.000 0.436 15 I N 1.600 122.027 120.570 -0.238 0.000 2.226 15 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 15 I C 2.308 178.298 176.117 -0.211 0.000 1.100 15 I CA 1.444 62.600 61.300 -0.240 0.000 1.374 15 I CB -1.175 36.747 38.000 -0.130 0.000 1.057 15 I HN 0.404 nan 8.210 nan 0.000 0.413 16 E N 1.137 121.245 120.200 -0.154 0.000 2.110 16 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 16 E C 1.083 177.597 176.600 -0.143 0.000 0.988 16 E CA 0.886 57.214 56.400 -0.119 0.000 0.804 16 E CB 0.237 29.880 29.700 -0.096 0.000 0.745 16 E HN 0.413 nan 8.360 nan 0.000 0.458 28 R N 0.544 120.930 120.500 -0.189 0.000 2.173 28 R HA 0.175 4.515 4.340 -0.000 0.000 0.208 28 R C 1.873 177.972 176.300 -0.336 0.000 1.035 28 R CA 0.778 56.751 56.100 -0.213 0.000 1.004 28 R CB 0.399 30.568 30.300 -0.218 0.000 0.917 28 R HN 0.045 nan 8.270 nan 0.000 0.462 29 I N 0.176 120.431 120.570 -0.526 0.000 3.172 29 I HA 0.097 4.267 4.170 -0.000 0.000 0.278 29 I C 0.662 176.603 176.117 -0.293 0.000 1.174 29 I CA 0.633 61.538 61.300 -0.660 0.000 1.445 29 I CB -0.171 37.290 38.000 -0.898 0.000 1.175 29 I HN -0.003 nan 8.210 nan 0.000 0.447 30 L N 1.654 122.760 121.223 -0.195 0.000 2.309 30 L HA 0.308 4.648 4.340 -0.000 0.000 0.282 30 L C 0.847 177.694 176.870 -0.038 0.000 1.036 30 L CA -0.453 54.341 54.840 -0.076 0.000 0.806 30 L CB 1.580 43.632 42.059 -0.013 0.000 1.220 30 L HN 0.166 nan 8.230 nan 0.000 0.429 31 T N -2.239 112.308 114.554 -0.011 0.000 2.698 31 T HA 0.056 4.406 4.350 -0.000 0.000 0.295 31 T C 0.910 175.615 174.700 0.009 0.000 1.007 31 T CA -0.339 61.759 62.100 -0.003 0.000 0.980 31 T CB 1.164 70.031 68.868 -0.002 0.000 1.036 31 T HN 0.720 nan 8.240 nan 0.000 0.526 32 E N 0.182 120.387 120.200 0.007 0.000 2.072 32 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 32 E C 1.975 178.587 176.600 0.020 0.000 0.985 32 E CA 0.914 57.321 56.400 0.010 0.000 0.801 32 E CB -0.088 29.615 29.700 0.005 0.000 0.750 32 E HN 0.553 nan 8.360 nan 0.000 0.452 33 N N 0.986 119.699 118.700 0.022 0.000 2.084 33 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 33 N C 1.577 177.122 175.510 0.058 0.000 1.030 33 N CA 1.215 54.283 53.050 0.030 0.000 0.849 33 N CB -0.285 38.218 38.487 0.027 0.000 1.012 33 N HN 0.296 nan 8.380 nan 0.000 0.423 34 E N 0.596 120.845 120.200 0.081 0.000 2.077 34 E HA -0.095 4.254 4.350 -0.000 0.000 0.193 34 E C 2.064 178.767 176.600 0.171 0.000 0.989 34 E CA 0.795 57.295 56.400 0.167 0.000 0.800 34 E CB -0.026 29.756 29.700 0.137 0.000 0.746 34 E HN 0.346 nan 8.360 nan 0.000 0.452 35 R N 0.628 121.184 120.500 0.093 0.000 2.092 35 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 35 R C 2.000 178.316 176.300 0.027 0.000 1.119 35 R CA 1.000 57.139 56.100 0.065 0.000 0.970 35 R CB -0.239 30.082 30.300 0.035 0.000 0.864 35 R HN 0.131 nan 8.270 nan 0.000 0.440 36 N N 0.471 119.182 118.700 0.018 0.000 2.149 36 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 36 N C 1.828 177.319 175.510 -0.032 0.000 1.019 36 N CA 1.008 54.055 53.050 -0.004 0.000 0.857 36 N CB -0.296 38.191 38.487 0.000 0.000 0.997 36 N HN 0.011 nan 8.380 nan 0.000 0.426 37 V N 1.194 121.089 119.914 -0.031 0.000 2.379 37 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 37 V C 2.328 178.259 176.094 -0.272 0.000 1.044 37 V CA 1.618 63.847 62.300 -0.120 0.000 1.036 37 V CB -0.942 30.842 31.823 -0.065 0.000 0.664 37 V HN 0.287 nan 8.190 nan 0.000 0.453 38 A N -0.470 122.213 122.820 -0.227 0.000 2.024 38 A HA -0.208 4.111 4.320 -0.000 0.000 0.220 38 A C 2.237 179.736 177.584 -0.141 0.000 1.164 38 A CA 1.483 53.374 52.037 -0.244 0.000 0.643 38 A CB -0.408 18.619 19.000 0.046 0.000 0.806 38 A HN 0.408 nan 8.150 nan 0.000 0.451 39 K N -0.610 119.738 120.400 -0.086 0.000 2.113 39 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 39 K C 1.776 178.333 176.600 -0.072 0.000 1.047 39 K CA 1.407 57.660 56.287 -0.058 0.000 0.928 39 K CB -0.736 31.739 32.500 -0.040 0.000 0.716 39 K HN 0.492 nan 8.250 nan 0.000 0.446 40 G N 0.614 109.353 108.800 -0.103 0.000 3.088 40 G HA2 0.151 4.111 3.960 -0.000 0.000 0.212 40 G HA3 0.151 4.111 3.960 -0.000 0.000 0.212 40 G C 0.477 175.313 174.900 -0.106 0.000 1.173 40 G CA -0.148 44.896 45.100 -0.093 0.000 0.779 40 G HN 0.034 nan 8.290 nan 0.000 0.540 41 L N -0.058 121.089 121.223 -0.128 0.000 2.322 41 L HA 0.693 5.033 4.340 -0.000 0.000 0.269 41 L C -0.086 176.743 176.870 -0.067 0.000 1.012 41 L CA -1.096 53.673 54.840 -0.118 0.000 0.815 41 L CB 2.238 44.183 42.059 -0.190 0.000 1.295 41 L HN 0.130 nan 8.230 nan 0.000 0.438 42 K N -0.073 120.298 120.400 -0.049 0.000 2.556 42 K HA 0.760 5.080 4.320 -0.000 0.000 0.274 42 K C -0.016 176.569 176.600 -0.024 0.000 0.966 42 K CA -0.340 55.929 56.287 -0.030 0.000 0.865 42 K CB 1.906 34.391 32.500 -0.027 0.000 1.444 42 K HN 0.674 nan 8.250 nan 0.000 0.433 43 G N 1.422 110.211 108.800 -0.018 0.000 2.574 43 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.286 43 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.286 43 G C 0.763 175.651 174.900 -0.021 0.000 1.212 43 G CA 0.492 45.581 45.100 -0.019 0.000 0.979 43 G HN 0.612 nan 8.290 nan 0.000 0.557 44 S N 0.239 115.923 115.700 -0.026 0.000 2.399 44 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 44 S C 2.263 176.836 174.600 -0.045 0.000 1.022 44 S CA 1.972 60.150 58.200 -0.036 0.000 0.983 44 S CB -0.269 62.910 63.200 -0.034 0.000 0.803 44 S HN 0.758 nan 8.310 nan 0.000 0.480 45 R N 1.660 122.137 120.500 -0.037 0.000 2.081 45 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 45 R C 2.074 178.373 176.300 -0.001 0.000 1.131 45 R CA 1.196 57.273 56.100 -0.039 0.000 0.960 45 R CB -1.123 29.155 30.300 -0.037 0.000 0.856 45 R HN 0.400 nan 8.270 nan 0.000 0.436 46 L N 0.167 121.392 121.223 0.004 0.000 2.046 46 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 46 L C 1.767 178.700 176.870 0.105 0.000 1.077 46 L CA 2.287 57.160 54.840 0.055 0.000 0.747 46 L CB -1.009 41.065 42.059 0.025 0.000 0.896 46 L HN 0.242 nan 8.230 nan 0.000 0.432 47 T N 0.212 114.789 114.554 0.038 0.000 2.708 47 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 47 T C 1.602 176.309 174.700 0.011 0.000 1.037 47 T CA 1.684 63.798 62.100 0.023 0.000 1.146 47 T CB -0.319 68.535 68.868 -0.024 0.000 0.865 47 T HN 0.717 nan 8.240 nan 0.000 0.435 48 E N 0.544 120.713 120.200 -0.052 0.000 2.106 48 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 48 E C 2.058 178.622 176.600 -0.060 0.000 0.984 48 E CA 0.946 57.249 56.400 -0.162 0.000 0.806 48 E CB -0.636 28.770 29.700 -0.491 0.000 0.750 48 E HN 0.515 nan 8.360 nan 0.000 0.458 49 F N 2.110 121.996 119.950 -0.107 0.000 2.102 49 F HA -0.156 4.370 4.527 -0.000 0.000 0.298 49 F C 2.119 177.952 175.800 0.053 0.000 1.105 49 F CA 1.397 59.395 58.000 -0.004 0.000 1.239 49 F CB -0.192 38.806 39.000 -0.003 0.000 0.991 49 F HN -0.138 nan 8.300 nan 0.000 0.474 50 V N 0.522 120.504 119.914 0.113 0.000 2.358 50 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 50 V C 2.732 178.862 176.094 0.059 0.000 1.047 50 V CA 1.662 63.996 62.300 0.057 0.000 1.035 50 V CB -1.537 30.397 31.823 0.185 0.000 0.658 50 V HN 0.490 nan 8.190 nan 0.000 0.452 51 A N 0.622 123.481 122.820 0.064 0.000 1.902 51 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 51 A C 2.423 180.075 177.584 0.113 0.000 1.181 51 A CA 1.984 54.062 52.037 0.069 0.000 0.623 51 A CB -1.215 17.798 19.000 0.022 0.000 0.818 51 A HN 0.523 nan 8.150 nan 0.000 0.443 52 G N -0.932 107.918 108.800 0.083 0.000 2.408 52 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 52 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 52 G C 1.693 176.610 174.900 0.029 0.000 1.150 52 G CA 1.051 46.209 45.100 0.098 0.000 0.776 52 G HN 0.425 nan 8.290 nan 0.000 0.542 53 R N -0.281 120.163 120.500 -0.093 0.000 2.075 53 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 53 R C 2.131 178.477 176.300 0.077 0.000 1.126 53 R CA 0.693 56.733 56.100 -0.100 0.000 0.963 53 R CB -1.157 28.983 30.300 -0.268 0.000 0.858 53 R HN 0.449 nan 8.270 nan 0.000 0.435 54 F N 0.482 120.420 119.950 -0.020 0.000 2.095 54 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 54 F C 2.086 177.986 175.800 0.167 0.000 1.104 54 F CA 1.644 59.691 58.000 0.078 0.000 1.232 54 F CB -0.224 38.801 39.000 0.042 0.000 0.987 54 F HN 0.106 nan 8.300 nan 0.000 0.475 55 A N 0.080 123.171 122.820 0.453 0.000 1.898 55 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 55 A C 2.305 180.014 177.584 0.210 0.000 1.181 55 A CA 1.578 53.806 52.037 0.317 0.000 0.620 55 A CB -1.450 17.677 19.000 0.212 0.000 0.819 55 A HN 0.490 nan 8.150 nan 0.000 0.442 56 A N -0.048 122.864 122.820 0.153 0.000 1.877 56 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 56 A C 2.125 179.786 177.584 0.129 0.000 1.186 56 A CA 1.829 53.932 52.037 0.110 0.000 0.620 56 A CB -0.427 18.606 19.000 0.055 0.000 0.822 56 A HN 0.540 nan 8.150 nan 0.000 0.443 57 K N -0.673 119.800 120.400 0.121 0.000 2.025 57 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 57 K C 2.166 178.822 176.600 0.092 0.000 1.049 57 K CA 1.509 57.856 56.287 0.099 0.000 0.933 57 K CB -0.144 32.416 32.500 0.101 0.000 0.714 57 K HN 0.693 nan 8.250 nan 0.000 0.438 58 E N 0.800 121.070 120.200 0.117 0.000 2.072 58 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 58 E C 1.943 178.597 176.600 0.091 0.000 0.985 58 E CA 1.016 57.471 56.400 0.091 0.000 0.801 58 E CB -0.025 29.820 29.700 0.242 0.000 0.750 58 E HN 0.311 nan 8.360 nan 0.000 0.452 59 A N 0.326 123.222 122.820 0.127 0.000 1.933 59 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 59 A C 2.054 179.686 177.584 0.079 0.000 1.175 59 A CA 1.529 53.624 52.037 0.097 0.000 0.628 59 A CB -0.942 18.123 19.000 0.108 0.000 0.814 59 A HN 0.613 nan 8.150 nan 0.000 0.444 60 Y N 1.972 122.276 120.300 0.005 0.000 2.145 60 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 60 Y C 2.822 178.708 175.900 -0.025 0.000 1.145 60 Y CA 2.107 60.202 58.100 -0.008 0.000 1.148 60 Y CB -0.512 37.938 38.460 -0.018 0.000 0.981 60 Y HN 0.415 nan 8.280 nan 0.000 0.507 61 S N -0.251 115.376 115.700 -0.121 0.000 2.399 61 S HA -0.210 4.259 4.470 -0.000 0.000 0.231 61 S C 1.833 176.314 174.600 -0.199 0.000 1.022 61 S CA 1.443 59.513 58.200 -0.216 0.000 0.983 61 S CB -0.492 62.633 63.200 -0.126 0.000 0.803 61 S HN 0.575 nan 8.310 nan 0.000 0.480 62 K N 1.357 121.684 120.400 -0.123 0.000 2.155 62 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 62 K C 2.528 179.055 176.600 -0.123 0.000 1.052 62 K CA 0.910 57.144 56.287 -0.089 0.000 0.948 62 K CB -0.440 32.041 32.500 -0.033 0.000 0.728 62 K HN 0.488 nan 8.250 nan 0.000 0.448 63 A N 1.405 124.124 122.820 -0.167 0.000 1.933 63 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 63 A C 2.357 179.814 177.584 -0.212 0.000 1.175 63 A CA 1.725 53.663 52.037 -0.165 0.000 0.628 63 A CB -0.784 18.131 19.000 -0.142 0.000 0.814 63 A HN 0.196 nan 8.150 nan 0.000 0.444 64 V N -3.190 116.525 119.914 -0.333 0.000 2.626 64 V HA 0.309 4.429 4.120 -0.000 0.000 0.252 64 V C 1.734 177.740 176.094 -0.147 0.000 1.067 64 V CA 1.487 63.633 62.300 -0.258 0.000 1.081 64 V CB -1.211 30.405 31.823 -0.344 0.000 0.686 64 V HN 1.625 nan 8.190 nan 0.000 0.468 65 G N 0.109 108.827 108.800 -0.136 0.000 2.159 65 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.227 65 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.227 65 G C 0.747 175.603 174.900 -0.072 0.000 0.986 65 G CA 1.086 46.134 45.100 -0.086 0.000 0.651 65 G HN 1.145 nan 8.290 nan 0.000 0.523 66 T N -2.260 112.241 114.554 -0.089 0.000 2.978 66 T HA 0.542 4.892 4.350 -0.000 0.000 0.248 66 T C 1.931 176.589 174.700 -0.070 0.000 1.018 66 T CA 1.415 63.472 62.100 -0.070 0.000 1.026 66 T CB 0.953 69.779 68.868 -0.071 0.000 1.032 66 T HN 2.308 nan 8.240 nan 0.000 0.485 67 G N 2.018 110.765 108.800 -0.089 0.000 2.829 67 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.628 67 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.628 67 G C -0.571 174.258 174.900 -0.119 0.000 1.412 67 G CA -0.584 44.466 45.100 -0.083 0.000 0.864 67 G HN 0.460 nan 8.290 nan 0.000 0.544 68 I N 2.411 122.884 120.570 -0.162 0.000 2.587 68 I HA 0.455 4.625 4.170 -0.000 0.000 0.284 68 I C 1.421 177.443 176.117 -0.158 0.000 1.134 68 I CA 1.889 63.031 61.300 -0.264 0.000 1.410 68 I CB -0.299 37.416 38.000 -0.475 0.000 1.392 68 I HN 1.363 nan 8.210 nan 0.000 0.545 69 G N 6.385 115.104 108.800 -0.135 0.000 2.529 69 G HA2 0.195 4.155 3.960 -0.000 0.000 0.238 69 G HA3 0.195 4.155 3.960 -0.000 0.000 0.238 69 G C 0.389 175.251 174.900 -0.062 0.000 1.207 69 G CA -0.488 44.566 45.100 -0.077 0.000 0.928 69 G HN 0.405 nan 8.290 nan 0.000 0.495 70 K N 0.092 120.468 120.400 -0.040 0.000 2.148 70 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 70 K C 2.190 178.771 176.600 -0.030 0.000 1.050 70 K CA 1.733 58.002 56.287 -0.030 0.000 0.942 70 K CB 0.027 32.516 32.500 -0.019 0.000 0.724 70 K HN 0.397 nan 8.250 nan 0.000 0.446 71 E N 0.062 120.242 120.200 -0.034 0.000 2.051 71 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 71 E C 0.079 176.665 176.600 -0.023 0.000 0.979 71 E CA 0.627 57.011 56.400 -0.026 0.000 0.803 71 E CB 0.345 30.029 29.700 -0.027 0.000 0.761 71 E HN -0.091 nan 8.360 nan 0.000 0.451 72 V N 1.119 121.008 119.914 -0.042 0.000 2.577 72 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 72 V C -0.561 175.459 176.094 -0.123 0.000 1.042 72 V CA -0.738 61.539 62.300 -0.038 0.000 0.872 72 V CB 1.731 33.557 31.823 0.005 0.000 0.998 72 V HN 0.191 nan 8.190 nan 0.000 0.423 73 S N 2.893 118.514 115.700 -0.132 0.000 2.634 73 S HA 0.700 5.170 4.470 -0.000 0.000 0.296 73 S C 0.518 174.983 174.600 -0.224 0.000 1.104 73 S CA -0.667 57.401 58.200 -0.221 0.000 0.920 73 S CB 1.435 64.575 63.200 -0.100 0.000 1.111 73 S HN 0.296 nan 8.310 nan 0.000 0.493 74 F N 0.453 120.333 119.950 -0.116 0.000 2.115 74 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 74 F C 1.977 177.704 175.800 -0.122 0.000 1.092 74 F CA 1.444 59.349 58.000 -0.158 0.000 1.245 74 F CB -0.764 38.094 39.000 -0.238 0.000 0.995 74 F HN 0.438 nan 8.300 nan 0.000 0.481 75 L N -0.459 120.813 121.223 0.081 0.000 2.552 75 L HA -0.084 4.256 4.340 -0.000 0.000 0.227 75 L C 1.216 178.082 176.870 -0.008 0.000 1.146 75 L CA 0.479 55.334 54.840 0.025 0.000 0.858 75 L CB -0.549 41.520 42.059 0.017 0.000 0.969 75 L HN 0.079 nan 8.230 nan 0.000 0.451 76 D N 0.415 120.800 120.400 -0.023 0.000 2.355 76 D HA 0.160 4.800 4.640 -0.000 0.000 0.218 76 D C 0.661 176.921 176.300 -0.067 0.000 1.004 76 D CA 0.775 54.751 54.000 -0.039 0.000 0.880 76 D CB 0.585 41.363 40.800 -0.037 0.000 0.911 76 D HN 0.293 nan 8.370 nan 0.000 0.528 77 I N 0.504 121.032 120.570 -0.070 0.000 2.509 77 I HA 0.254 4.423 4.170 -0.000 0.000 0.293 77 I C -0.151 175.922 176.117 -0.075 0.000 1.020 77 I CA -0.791 60.441 61.300 -0.113 0.000 1.088 77 I CB 2.639 40.550 38.000 -0.149 0.000 1.267 77 I HN -0.319 nan 8.210 nan 0.000 0.430 78 E N 5.277 125.426 120.200 -0.086 0.000 2.224 78 E HA 0.541 4.890 4.350 -0.000 0.000 0.265 78 E C -1.759 174.807 176.600 -0.056 0.000 0.878 78 E CA -0.640 55.730 56.400 -0.052 0.000 0.759 78 E CB 2.156 31.837 29.700 -0.032 0.000 1.164 78 E HN 0.359 nan 8.360 nan 0.000 0.414 79 V N 5.891 125.782 119.914 -0.038 0.000 2.334 79 V HA 0.413 4.533 4.120 -0.000 0.000 0.281 79 V C -0.092 176.011 176.094 0.016 0.000 1.016 79 V CA -0.571 61.711 62.300 -0.031 0.000 0.832 79 V CB 0.785 32.577 31.823 -0.052 0.000 0.999 79 V HN 0.638 nan 8.190 nan 0.000 0.439 80 R N 2.902 123.416 120.500 0.025 0.000 2.778 80 R HA 0.637 4.977 4.340 -0.000 0.000 0.277 80 R C -0.878 175.457 176.300 0.059 0.000 0.977 80 R CA -0.854 55.281 56.100 0.058 0.000 0.950 80 R CB 1.599 31.924 30.300 0.042 0.000 1.165 80 R HN 0.527 nan 8.270 nan 0.000 0.474 81 N N 1.233 119.983 118.700 0.082 0.000 2.498 81 N HA 0.108 4.847 4.740 -0.000 0.000 0.287 81 N C -1.077 174.463 175.510 0.050 0.000 1.097 81 N CA -0.568 52.525 53.050 0.072 0.000 0.973 81 N CB 1.104 39.649 38.487 0.098 0.000 1.153 81 N HN 0.675 nan 8.380 nan 0.000 0.472 82 D N -0.276 120.147 120.400 0.039 0.000 2.440 82 D HA 0.014 4.654 4.640 -0.000 0.000 0.269 82 D C 0.574 176.892 176.300 0.030 0.000 1.249 82 D CA -0.402 53.616 54.000 0.030 0.000 1.055 82 D CB 0.258 41.073 40.800 0.024 0.000 1.104 82 D HN 0.560 nan 8.370 nan 0.000 0.561 83 D N -1.010 119.404 120.400 0.023 0.000 2.309 83 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 83 D C 1.233 177.547 176.300 0.023 0.000 0.968 83 D CA 0.734 54.747 54.000 0.021 0.000 0.882 83 D CB -0.131 40.679 40.800 0.016 0.000 0.918 83 D HN 0.169 nan 8.370 nan 0.000 0.503 84 R N -0.619 119.896 120.500 0.025 0.000 2.312 84 R HA 0.285 4.624 4.340 -0.000 0.000 0.205 84 R C 1.589 177.907 176.300 0.031 0.000 0.904 84 R CA 0.623 56.738 56.100 0.025 0.000 1.052 84 R CB 0.128 30.442 30.300 0.023 0.000 1.014 84 R HN 0.405 nan 8.270 nan 0.000 0.503 85 G N 1.351 110.173 108.800 0.038 0.000 2.176 85 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.232 85 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.232 85 G C 0.142 175.072 174.900 0.050 0.000 0.986 85 G CA 0.188 45.318 45.100 0.050 0.000 0.643 85 G HN 0.336 nan 8.290 nan 0.000 0.522 86 K N 2.206 122.630 120.400 0.040 0.000 2.416 86 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 86 K C -2.033 174.592 176.600 0.041 0.000 1.037 86 K CA -1.256 55.053 56.287 0.038 0.000 0.995 86 K CB 0.753 33.273 32.500 0.034 0.000 0.938 86 K HN 0.124 nan 8.250 nan 0.000 0.475 87 P HA 0.058 nan 4.420 nan 0.000 0.276 87 P C -0.749 176.565 177.300 0.023 0.000 1.243 87 P CA -0.047 63.075 63.100 0.037 0.000 0.768 87 P CB 0.535 32.255 31.700 0.033 0.000 0.856 88 I N 4.935 125.513 120.570 0.013 0.000 2.389 88 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 88 I C 0.469 176.567 176.117 -0.030 0.000 0.999 88 I CA -0.935 60.361 61.300 -0.006 0.000 1.129 88 I CB 1.604 39.602 38.000 -0.004 0.000 1.288 88 I HN 0.310 nan 8.210 nan 0.000 0.444 89 L N 7.731 128.920 121.223 -0.056 0.000 2.260 89 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 89 L C -0.834 175.954 176.870 -0.137 0.000 1.057 89 L CA -0.387 54.388 54.840 -0.108 0.000 0.811 89 L CB 0.552 42.526 42.059 -0.142 0.000 1.184 89 L HN 0.394 nan 8.230 nan 0.000 0.429 90 I N 5.153 125.646 120.570 -0.130 0.000 2.330 90 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 90 I C 0.194 176.218 176.117 -0.157 0.000 1.001 90 I CA 0.181 61.410 61.300 -0.119 0.000 1.193 90 I CB 1.709 39.666 38.000 -0.072 0.000 1.345 90 I HN 0.525 nan 8.210 nan 0.000 0.461 91 T N 2.961 117.412 114.554 -0.171 0.000 2.792 91 T HA 0.470 4.820 4.350 -0.000 0.000 0.303 91 T C -0.978 173.662 174.700 -0.100 0.000 1.310 91 T CA -0.689 61.312 62.100 -0.166 0.000 1.007 91 T CB 1.274 69.964 68.868 -0.298 0.000 1.335 91 T HN 0.539 nan 8.240 nan 0.000 0.504 92 S N 1.712 117.374 115.700 -0.063 0.000 2.422 92 S HA 0.607 5.076 4.470 -0.000 0.000 0.283 92 S C -0.106 174.480 174.600 -0.023 0.000 1.163 92 S CA -0.289 57.886 58.200 -0.041 0.000 1.054 92 S CB 0.456 63.636 63.200 -0.033 0.000 0.967 92 S HN 0.924 nan 8.310 nan 0.000 0.499 93 T N 1.204 115.735 114.554 -0.038 0.000 2.886 93 T HA 0.288 4.638 4.350 -0.000 0.000 0.330 93 T C 0.141 174.769 174.700 -0.121 0.000 1.488 93 T CA -0.502 61.565 62.100 -0.054 0.000 1.054 93 T CB 1.379 70.282 68.868 0.059 0.000 1.348 93 T HN 0.781 nan 8.240 nan 0.000 0.489 94 E N 1.601 121.637 120.200 -0.272 0.000 2.479 94 E HA 0.103 4.452 4.350 -0.000 0.000 0.193 94 E C -0.007 176.467 176.600 -0.210 0.000 1.049 94 E CA -0.154 56.096 56.400 -0.250 0.000 0.870 94 E CB 0.035 29.566 29.700 -0.282 0.000 0.944 94 E HN 0.553 nan 8.360 nan 0.000 0.492 95 H N 0.799 119.881 119.070 0.020 0.000 2.517 95 H HA 0.391 4.947 4.556 -0.000 0.000 0.346 95 H C 0.174 175.498 175.328 -0.007 0.000 1.222 95 H CA -0.973 55.085 56.048 0.017 0.000 1.314 95 H CB 1.073 30.856 29.762 0.035 0.000 1.609 95 H HN -0.001 nan 8.280 nan 0.000 0.571 96 I N 1.522 122.163 120.570 0.118 0.000 2.395 96 I HA 0.081 4.251 4.170 -0.000 0.000 0.289 96 I C -0.055 175.988 176.117 -0.124 0.000 1.023 96 I CA -0.518 60.752 61.300 -0.050 0.000 1.350 96 I CB 0.987 38.942 38.000 -0.075 0.000 1.409 96 I HN 0.008 nan 8.210 nan 0.000 0.507 97 V N 6.255 126.056 119.914 -0.189 0.000 2.370 97 V HA 0.301 4.421 4.120 -0.000 0.000 0.283 97 V C -0.112 175.813 176.094 -0.283 0.000 1.023 97 V CA -0.636 61.591 62.300 -0.121 0.000 0.857 97 V CB 0.841 32.649 31.823 -0.024 0.000 0.985 97 V HN 0.568 nan 8.190 nan 0.000 0.443 98 H N 5.122 124.230 119.070 0.064 0.000 2.459 98 H HA 0.687 5.243 4.556 -0.000 0.000 0.332 98 H C -0.715 174.642 175.328 0.048 0.000 1.094 98 H CA -0.563 55.511 56.048 0.043 0.000 1.224 98 H CB 2.552 32.333 29.762 0.031 0.000 1.449 98 H HN 0.490 nan 8.280 nan 0.000 0.484 99 L N 1.565 122.869 121.223 0.135 0.000 2.393 99 L HA 0.583 4.923 4.340 -0.000 0.000 0.260 99 L C -0.835 176.077 176.870 0.070 0.000 1.002 99 L CA -0.347 54.547 54.840 0.091 0.000 0.818 99 L CB 2.485 44.578 42.059 0.057 0.000 1.369 99 L HN 0.549 nan 8.230 nan 0.000 0.412 100 S N 3.104 118.837 115.700 0.054 0.000 2.537 100 S HA 0.842 5.311 4.470 -0.000 0.000 0.270 100 S C -1.368 173.245 174.600 0.021 0.000 1.142 100 S CA -0.500 57.719 58.200 0.031 0.000 0.870 100 S CB 0.968 64.183 63.200 0.025 0.000 1.112 100 S HN 0.585 nan 8.310 nan 0.000 0.466 101 I N 2.075 122.641 120.570 -0.006 0.000 2.828 101 I HA 0.690 4.860 4.170 -0.000 0.000 0.302 101 I C -0.455 175.594 176.117 -0.113 0.000 1.101 101 I CA -0.602 60.681 61.300 -0.029 0.000 1.031 101 I CB 2.383 40.372 38.000 -0.018 0.000 1.231 101 I HN 0.567 nan 8.210 nan 0.000 0.427 102 S N 2.327 117.942 115.700 -0.141 0.000 2.537 102 S HA 0.676 5.146 4.470 -0.000 0.000 0.270 102 S C -1.852 172.651 174.600 -0.161 0.000 1.142 102 S CA -0.599 57.462 58.200 -0.232 0.000 0.870 102 S CB 0.988 64.136 63.200 -0.087 0.000 1.112 102 S HN 0.730 nan 8.310 nan 0.000 0.466 103 H N 0.156 119.268 119.070 0.070 0.000 2.934 103 H HA 0.687 5.243 4.556 -0.000 0.000 0.340 103 H C 0.001 175.376 175.328 0.078 0.000 1.008 103 H CA -0.655 55.442 56.048 0.081 0.000 1.317 103 H CB 0.616 30.422 29.762 0.072 0.000 1.670 103 H HN 0.521 nan 8.280 nan 0.000 0.516 104 S N 1.898 117.734 115.700 0.227 0.000 2.552 104 S HA 0.154 4.624 4.470 -0.000 0.000 0.271 104 S C 1.366 176.053 174.600 0.144 0.000 1.168 104 S CA -0.442 57.861 58.200 0.172 0.000 1.026 104 S CB 1.134 64.432 63.200 0.164 0.000 1.120 104 S HN 0.771 nan 8.310 nan 0.000 0.514 105 K N -0.013 120.449 120.400 0.104 0.000 2.211 105 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 105 K C 0.979 177.588 176.600 0.014 0.000 1.050 105 K CA 1.296 57.615 56.287 0.054 0.000 0.945 105 K CB -0.012 32.514 32.500 0.044 0.000 0.732 105 K HN 0.545 nan 8.250 nan 0.000 0.451 106 E N -1.090 119.129 120.200 0.033 0.000 2.541 106 E HA 0.147 4.497 4.350 -0.000 0.000 0.219 106 E C -0.616 175.730 176.600 -0.423 0.000 0.922 106 E CA 0.125 56.425 56.400 -0.166 0.000 1.095 106 E CB 0.609 30.205 29.700 -0.173 0.000 1.112 106 E HN 0.067 nan 8.360 nan 0.000 0.516 107 F N 0.323 120.292 119.950 0.033 0.000 2.576 107 F HA 0.654 5.181 4.527 -0.000 0.000 0.313 107 F C -0.200 175.644 175.800 0.073 0.000 1.078 107 F CA -1.184 56.838 58.000 0.037 0.000 0.921 107 F CB 1.835 40.852 39.000 0.028 0.000 1.232 107 F HN -0.247 nan 8.300 nan 0.000 0.459 108 A N 1.529 124.506 122.820 0.260 0.000 2.374 108 A HA 0.927 5.247 4.320 -0.000 0.000 0.317 108 A C -1.327 176.368 177.584 0.185 0.000 1.094 108 A CA -0.748 51.420 52.037 0.219 0.000 0.765 108 A CB 1.523 20.633 19.000 0.183 0.000 1.268 108 A HN 0.962 nan 8.150 nan 0.000 0.438 109 V N -1.707 118.287 119.914 0.133 0.000 2.925 109 V HA 0.997 5.117 4.120 -0.000 0.000 0.311 109 V C -0.237 175.903 176.094 0.076 0.000 1.104 109 V CA -0.335 62.023 62.300 0.097 0.000 0.954 109 V CB 1.093 32.954 31.823 0.062 0.000 1.022 109 V HN 2.081 nan 8.190 nan 0.000 0.427 110 A N 3.723 126.591 122.820 0.080 0.000 2.515 110 A HA 0.942 5.262 4.320 -0.000 0.000 0.298 110 A C -0.880 176.745 177.584 0.069 0.000 1.059 110 A CA -0.551 51.530 52.037 0.074 0.000 0.698 110 A CB 2.223 21.281 19.000 0.096 0.000 1.289 110 A HN 1.464 nan 8.150 nan 0.000 0.404 111 Q N 0.247 120.084 119.800 0.062 0.000 2.379 111 Q HA 0.816 5.155 4.340 -0.000 0.000 0.278 111 Q C -1.793 174.252 176.000 0.076 0.000 1.068 111 Q CA -0.915 54.924 55.803 0.060 0.000 0.816 111 Q CB 2.319 31.082 28.738 0.042 0.000 1.387 111 Q HN 0.529 nan 8.270 nan 0.000 0.413 112 V N 1.646 121.609 119.914 0.081 0.000 2.841 112 V HA 0.611 4.730 4.120 -0.000 0.000 0.310 112 V C -1.056 175.092 176.094 0.091 0.000 1.090 112 V CA -0.730 61.635 62.300 0.109 0.000 0.930 112 V CB 2.335 34.247 31.823 0.149 0.000 1.014 112 V HN 0.719 nan 8.190 nan 0.000 0.425 113 V N 5.361 125.352 119.914 0.129 0.000 2.483 113 V HA 0.488 4.608 4.120 -0.000 0.000 0.297 113 V C -0.506 175.688 176.094 0.168 0.000 1.027 113 V CA -0.449 61.921 62.300 0.118 0.000 0.855 113 V CB 1.788 33.671 31.823 0.100 0.000 0.995 113 V HN 0.626 nan 8.190 nan 0.000 0.424 114 L N 4.529 125.803 121.223 0.084 0.000 2.275 114 L HA 0.612 4.952 4.340 -0.000 0.000 0.288 114 L C 0.115 176.997 176.870 0.020 0.000 1.046 114 L CA -0.139 54.736 54.840 0.058 0.000 0.805 114 L CB 1.565 43.615 42.059 -0.016 0.000 1.193 114 L HN 0.693 nan 8.230 nan 0.000 0.426 115 E N 2.112 122.352 120.200 0.067 0.000 2.212 115 E HA 0.353 4.703 4.350 -0.000 0.000 0.268 115 E C -0.995 175.619 176.600 0.024 0.000 0.902 115 E CA -0.660 55.775 56.400 0.059 0.000 0.779 115 E CB 1.824 31.641 29.700 0.195 0.000 1.172 115 E HN 0.511 nan 8.360 nan 0.000 0.409 116 S N 1.593 117.288 115.700 -0.008 0.000 2.549 116 S HA 0.037 4.507 4.470 -0.000 0.000 0.279 116 S C 0.258 174.920 174.600 0.103 0.000 1.321 116 S CA -0.242 57.995 58.200 0.061 0.000 1.054 116 S CB 0.790 64.004 63.200 0.024 0.000 0.899 116 S HN 0.544 nan 8.310 nan 0.000 0.497 117 S N 1.696 117.483 115.700 0.145 0.000 2.577 117 S HA 0.621 5.090 4.470 -0.000 0.000 0.239 117 S C 0.082 174.723 174.600 0.069 0.000 1.236 117 S CA -0.507 57.746 58.200 0.089 0.000 1.233 117 S CB -0.561 62.684 63.200 0.075 0.000 0.908 117 S HN 0.521 nan 8.310 nan 0.000 0.493 118 S N 0.000 115.738 115.700 0.064 0.000 2.498 118 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 118 S CA 0.000 58.228 58.200 0.047 0.000 1.107 118 S CB 0.000 63.226 63.200 0.044 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517