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 3c62_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FDHGFDILVG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 D N -0.182 120.224 120.400 0.010 0.000 2.388 2 D HA 0.537 5.176 4.640 -0.001 0.000 0.254 2 D C 1.279 177.601 176.300 0.037 0.000 1.111 2 D CA -0.618 53.393 54.000 0.018 0.000 0.993 2 D CB 0.286 41.097 40.800 0.019 0.000 1.118 2 D HN 0.398 nan 8.370 nan 0.000 0.502 3 L N -0.275 120.984 121.223 0.061 0.000 2.010 3 L HA -0.326 4.014 4.340 -0.001 0.000 0.219 3 L C 2.165 179.099 176.870 0.105 0.000 1.077 3 L CA 2.036 56.945 54.840 0.115 0.000 0.773 3 L CB -0.609 41.549 42.059 0.164 0.000 0.892 3 L HN 0.492 nan 8.230 nan 0.000 0.436 4 E N 0.187 120.433 120.200 0.076 0.000 2.035 4 E HA -0.266 4.083 4.350 -0.001 0.000 0.204 4 E C 1.831 178.464 176.600 0.054 0.000 1.025 4 E CA 1.916 58.352 56.400 0.059 0.000 0.835 4 E CB -0.439 29.284 29.700 0.038 0.000 0.764 4 E HN 0.479 nan 8.360 nan 0.000 0.457 5 D N -0.026 120.399 120.400 0.042 0.000 2.144 5 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 5 D C 1.569 177.894 176.300 0.042 0.000 0.984 5 D CA 0.728 54.749 54.000 0.035 0.000 0.834 5 D CB -0.315 40.498 40.800 0.023 0.000 0.955 5 D HN 0.138 nan 8.370 nan 0.000 0.465 6 N N 0.280 119.010 118.700 0.050 0.000 2.188 6 N HA -0.060 4.680 4.740 -0.001 0.000 0.184 6 N C 1.822 177.385 175.510 0.088 0.000 1.018 6 N CA 0.553 53.637 53.050 0.056 0.000 0.858 6 N CB -0.097 38.417 38.487 0.045 0.000 0.989 6 N HN 0.161 nan 8.380 nan 0.000 0.426 7 M N 0.828 120.496 119.600 0.113 0.000 2.229 7 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 7 M C 2.076 178.432 176.300 0.093 0.000 1.063 7 M CA 1.079 56.460 55.300 0.134 0.000 1.114 7 M CB -0.823 31.869 32.600 0.154 0.000 1.387 7 M HN 0.153 nan 8.290 nan 0.000 0.420 8 E N 0.235 120.475 120.200 0.068 0.000 2.028 8 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 8 E C 1.717 178.343 176.600 0.043 0.000 0.988 8 E CA 2.357 58.786 56.400 0.048 0.000 0.799 8 E CB -0.391 29.331 29.700 0.036 0.000 0.755 8 E HN 0.340 nan 8.360 nan 0.000 0.447 9 T N 0.931 115.509 114.554 0.041 0.000 2.759 9 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 9 T C 1.606 176.328 174.700 0.037 0.000 1.042 9 T CA 1.190 63.309 62.100 0.033 0.000 1.140 9 T CB -0.328 68.557 68.868 0.028 0.000 0.864 9 T HN 0.061 nan 8.240 nan 0.000 0.455 10 L N 1.841 123.095 121.223 0.052 0.000 2.017 10 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 10 L C 2.214 179.112 176.870 0.046 0.000 1.073 10 L CA 1.654 56.527 54.840 0.056 0.000 0.745 10 L CB -0.959 41.151 42.059 0.085 0.000 0.894 10 L HN 0.186 nan 8.230 nan 0.000 0.432 11 N N -0.752 117.980 118.700 0.053 0.000 2.142 11 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 11 N C 1.490 177.019 175.510 0.031 0.000 1.023 11 N CA 1.408 54.485 53.050 0.046 0.000 0.852 11 N CB -0.080 38.439 38.487 0.054 0.000 0.998 11 N HN 0.279 nan 8.380 nan 0.000 0.424 12 D N 0.054 120.471 120.400 0.029 0.000 2.106 12 D HA -0.134 4.506 4.640 -0.001 0.000 0.191 12 D C 1.367 177.677 176.300 0.016 0.000 0.997 12 D CA 1.173 55.185 54.000 0.020 0.000 0.834 12 D CB -0.749 40.063 40.800 0.019 0.000 0.956 12 D HN 0.360 nan 8.370 nan 0.000 0.448 13 N N -0.165 118.545 118.700 0.017 0.000 2.443 13 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 13 N C 1.410 176.926 175.510 0.010 0.000 1.037 13 N CA 0.118 53.175 53.050 0.012 0.000 0.896 13 N CB -0.063 38.431 38.487 0.012 0.000 0.959 13 N HN 0.048 nan 8.380 nan 0.000 0.442 14 L N 1.007 122.237 121.223 0.013 0.000 2.109 14 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 14 L C 1.591 178.465 176.870 0.008 0.000 1.086 14 L CA 1.625 56.470 54.840 0.009 0.000 0.760 14 L CB -0.303 41.763 42.059 0.012 0.000 0.910 14 L HN 0.051 nan 8.230 nan 0.000 0.437 15 K N -1.562 118.844 120.400 0.010 0.000 2.155 15 K HA -0.043 4.276 4.320 -0.001 0.000 0.203 15 K C 1.931 178.535 176.600 0.005 0.000 1.052 15 K CA 1.042 57.334 56.287 0.008 0.000 0.948 15 K CB -0.062 32.443 32.500 0.009 0.000 0.728 15 K HN 0.170 nan 8.250 nan 0.000 0.448 16 V N 1.828 121.745 119.914 0.005 0.000 2.343 16 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 16 V C 2.142 178.237 176.094 0.001 0.000 1.051 16 V CA 1.568 63.870 62.300 0.003 0.000 1.036 16 V CB -0.370 31.455 31.823 0.003 0.000 0.654 16 V HN 0.265 nan 8.190 nan 0.000 0.451 17 I N -0.178 120.393 120.570 0.001 0.000 2.252 17 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 17 I C 2.549 178.666 176.117 -0.001 0.000 1.102 17 I CA 1.600 62.899 61.300 -0.001 0.000 1.385 17 I CB -0.397 37.602 38.000 -0.002 0.000 1.064 17 I HN 0.359 nan 8.210 nan 0.000 0.414 18 E N 0.820 121.020 120.200 0.001 0.000 2.153 18 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 18 E C 1.506 178.106 176.600 0.001 0.000 0.988 18 E CA 1.048 57.448 56.400 0.001 0.000 0.811 18 E CB 0.060 29.761 29.700 0.002 0.000 0.746 18 E HN 0.431 nan 8.360 nan 0.000 0.466 19 K N 0.042 120.443 120.400 0.001 0.000 2.397 19 K HA 0.254 4.573 4.320 -0.001 0.000 0.202 19 K C -0.062 176.538 176.600 0.000 0.000 1.022 19 K CA -0.363 55.924 56.287 0.001 0.000 1.141 19 K CB 1.149 33.650 32.500 0.002 0.000 0.857 19 K HN -0.029 nan 8.250 nan 0.000 0.514 20 A N 1.314 124.134 122.820 -0.001 0.000 2.445 20 A HA 0.054 4.373 4.320 -0.001 0.000 0.242 20 A C 0.103 177.686 177.584 -0.002 0.000 1.075 20 A CA -0.091 51.946 52.037 -0.002 0.000 0.777 20 A CB 0.319 19.317 19.000 -0.003 0.000 1.013 20 A HN 0.079 nan 8.150 nan 0.000 0.493 21 D N -0.200 120.198 120.400 -0.002 0.000 2.490 21 D HA 0.060 4.699 4.640 -0.001 0.000 0.244 21 D C 0.166 176.464 176.300 -0.003 0.000 0.979 21 D CA 1.198 55.197 54.000 -0.002 0.000 0.924 21 D CB -0.092 40.708 40.800 -0.002 0.000 1.075 21 D HN 0.761 nan 8.370 nan 0.000 0.488 22 N N -0.411 118.287 118.700 -0.003 0.000 2.457 22 N HA 0.502 5.241 4.740 -0.001 0.000 0.290 22 N C 0.586 176.093 175.510 -0.005 0.000 1.232 22 N CA -0.415 52.632 53.050 -0.004 0.000 0.852 22 N CB 1.011 39.496 38.487 -0.004 0.000 1.313 22 N HN -0.108 nan 8.380 nan 0.000 0.522 23 A N 0.106 122.922 122.820 -0.006 0.000 1.908 23 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 23 A C 2.095 179.673 177.584 -0.011 0.000 1.181 23 A CA 2.220 54.251 52.037 -0.009 0.000 0.627 23 A CB -1.596 17.399 19.000 -0.008 0.000 0.818 23 A HN 0.871 nan 8.150 nan 0.000 0.445 24 A N -0.745 122.069 122.820 -0.010 0.000 1.940 24 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 24 A C 2.120 179.697 177.584 -0.010 0.000 1.176 24 A CA 1.798 53.829 52.037 -0.011 0.000 0.631 24 A CB -0.551 18.444 19.000 -0.008 0.000 0.814 24 A HN 0.692 nan 8.150 nan 0.000 0.446 25 Q N -0.750 119.045 119.800 -0.008 0.000 2.123 25 Q HA -0.060 4.280 4.340 -0.001 0.000 0.199 25 Q C 2.135 178.130 176.000 -0.008 0.000 0.966 25 Q CA 1.419 57.218 55.803 -0.007 0.000 0.845 25 Q CB -0.218 28.517 28.738 -0.005 0.000 0.907 25 Q HN 0.530 nan 8.270 nan 0.000 0.439 26 V N 1.172 121.081 119.914 -0.009 0.000 2.323 26 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 26 V C 2.064 178.148 176.094 -0.016 0.000 1.041 26 V CA 1.602 63.895 62.300 -0.011 0.000 1.025 26 V CB -0.429 31.387 31.823 -0.011 0.000 0.656 26 V HN 0.255 nan 8.190 nan 0.000 0.451 27 K N 0.065 120.453 120.400 -0.020 0.000 2.020 27 K HA -0.271 4.048 4.320 -0.001 0.000 0.212 27 K C 2.134 178.719 176.600 -0.025 0.000 1.050 27 K CA 1.982 58.251 56.287 -0.029 0.000 0.929 27 K CB -0.489 31.993 32.500 -0.031 0.000 0.714 27 K HN 0.517 nan 8.250 nan 0.000 0.443 28 D N 0.442 120.831 120.400 -0.018 0.000 2.149 28 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 28 D C 1.692 177.986 176.300 -0.010 0.000 0.990 28 D CA 1.414 55.406 54.000 -0.013 0.000 0.839 28 D CB 0.158 40.952 40.800 -0.010 0.000 0.948 28 D HN 0.211 nan 8.370 nan 0.000 0.460 29 A N 0.835 123.650 122.820 -0.009 0.000 1.873 29 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 29 A C 2.636 180.217 177.584 -0.006 0.000 1.186 29 A CA 0.838 52.872 52.037 -0.005 0.000 0.616 29 A CB -0.813 18.185 19.000 -0.004 0.000 0.823 29 A HN 0.319 nan 8.150 nan 0.000 0.442 30 L N -0.580 120.636 121.223 -0.012 0.000 2.046 30 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 30 L C 2.788 179.650 176.870 -0.013 0.000 1.077 30 L CA 1.756 56.587 54.840 -0.014 0.000 0.747 30 L CB -0.925 41.118 42.059 -0.027 0.000 0.896 30 L HN 0.347 nan 8.230 nan 0.000 0.432 31 T N -0.416 114.127 114.554 -0.019 0.000 2.720 31 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 31 T C 1.901 176.597 174.700 -0.006 0.000 1.037 31 T CA 1.331 63.422 62.100 -0.016 0.000 1.144 31 T CB -0.099 68.758 68.868 -0.019 0.000 0.864 31 T HN 0.299 nan 8.240 nan 0.000 0.444 32 K N 0.535 120.933 120.400 -0.003 0.000 2.097 32 K HA 0.065 4.384 4.320 -0.001 0.000 0.206 32 K C 2.356 178.961 176.600 0.008 0.000 1.049 32 K CA 1.113 57.401 56.287 0.002 0.000 0.933 32 K CB -0.211 32.291 32.500 0.003 0.000 0.717 32 K HN 0.352 nan 8.250 nan 0.000 0.442 33 M N 0.119 119.724 119.600 0.010 0.000 2.132 33 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 33 M C 2.372 178.686 176.300 0.023 0.000 1.065 33 M CA 1.409 56.721 55.300 0.020 0.000 1.122 33 M CB -0.207 32.404 32.600 0.018 0.000 1.365 33 M HN 0.081 nan 8.290 nan 0.000 0.411 34 R N 0.891 121.400 120.500 0.015 0.000 2.083 34 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 34 R C 2.087 178.392 176.300 0.009 0.000 1.137 34 R CA 1.918 58.029 56.100 0.018 0.000 0.951 34 R CB -0.384 29.924 30.300 0.014 0.000 0.851 34 R HN 0.314 nan 8.270 nan 0.000 0.434 35 A N 0.655 123.477 122.820 0.003 0.000 1.902 35 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 35 A C 2.432 180.010 177.584 -0.009 0.000 1.181 35 A CA 1.647 53.681 52.037 -0.005 0.000 0.623 35 A CB -0.934 18.063 19.000 -0.004 0.000 0.818 35 A HN 0.580 nan 8.150 nan 0.000 0.443 36 A N -0.190 122.632 122.820 0.003 0.000 1.898 36 A HA 0.187 4.506 4.320 -0.001 0.000 0.216 36 A C 2.503 180.084 177.584 -0.004 0.000 1.181 36 A CA 2.038 54.079 52.037 0.007 0.000 0.620 36 A CB -0.994 18.024 19.000 0.030 0.000 0.819 36 A HN 1.020 nan 8.150 nan 0.000 0.442 37 A N -0.143 122.688 122.820 0.018 0.000 1.877 37 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 37 A C 2.177 179.693 177.584 -0.114 0.000 1.186 37 A CA 1.510 53.561 52.037 0.024 0.000 0.620 37 A CB -0.651 18.407 19.000 0.095 0.000 0.822 37 A HN 0.465 nan 8.150 nan 0.000 0.443 38 L N -0.745 120.435 121.223 -0.072 0.000 2.046 38 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 38 L C 2.403 179.195 176.870 -0.130 0.000 1.077 38 L CA 1.879 56.663 54.840 -0.094 0.000 0.747 38 L CB -0.575 41.455 42.059 -0.048 0.000 0.896 38 L HN 0.472 nan 8.230 nan 0.000 0.432 39 D N -0.096 120.241 120.400 -0.105 0.000 2.144 39 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 39 D C 2.075 178.285 176.300 -0.150 0.000 0.978 39 D CA 1.177 55.119 54.000 -0.098 0.000 0.833 39 D CB 0.200 40.966 40.800 -0.057 0.000 0.961 39 D HN 0.239 nan 8.370 nan 0.000 0.470 40 A N -0.150 122.534 122.820 -0.226 0.000 2.067 40 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 40 A C 2.045 179.261 177.584 -0.612 0.000 1.156 40 A CA 0.870 52.714 52.037 -0.322 0.000 0.683 40 A CB -0.604 18.238 19.000 -0.264 0.000 0.808 40 A HN 0.317 nan 8.150 nan 0.000 0.455 41 Q N 0.490 119.861 119.800 -0.715 0.000 2.439 41 Q HA -0.159 4.180 4.340 -0.001 0.000 0.211 41 Q C 1.475 177.318 176.000 -0.263 0.000 0.978 41 Q CA 1.587 56.985 55.803 -0.675 0.000 0.897 41 Q CB -0.119 28.383 28.738 -0.394 0.000 0.956 41 Q HN 0.809 nan 8.270 nan 0.000 0.483 42 K N -1.805 118.486 120.400 -0.183 0.000 2.372 42 K HA 0.373 4.692 4.320 -0.001 0.000 0.200 42 K C 0.101 176.676 176.600 -0.041 0.000 1.022 42 K CA 0.128 56.367 56.287 -0.079 0.000 1.125 42 K CB 0.721 33.181 32.500 -0.068 0.000 0.855 42 K HN 0.016 nan 8.250 nan 0.000 0.524 43 A N 1.002 123.804 122.820 -0.030 0.000 2.248 43 A HA 0.522 4.841 4.320 -0.001 0.000 0.316 43 A C -0.615 176.982 177.584 0.023 0.000 1.101 43 A CA -0.485 51.557 52.037 0.008 0.000 0.875 43 A CB 0.949 19.966 19.000 0.028 0.000 1.207 43 A HN 0.180 nan 8.150 nan 0.000 0.504 44 T N 2.946 117.471 114.554 -0.049 0.000 2.815 44 T HA 0.525 4.875 4.350 -0.001 0.000 0.289 44 T C -2.750 171.816 174.700 -0.224 0.000 1.000 44 T CA -0.808 61.187 62.100 -0.174 0.000 0.958 44 T CB 1.281 70.075 68.868 -0.124 0.000 0.944 44 T HN 0.569 nan 8.240 nan 0.000 0.442 45 P HA 0.157 nan 4.420 nan 0.000 0.265 45 P C -2.303 174.901 177.300 -0.160 0.000 1.193 45 P CA -1.157 61.764 63.100 -0.298 0.000 0.765 45 P CB 0.714 32.088 31.700 -0.544 0.000 0.823 46 P HA -0.131 nan 4.420 nan 0.000 0.220 46 P C 1.103 178.389 177.300 -0.023 0.000 1.144 46 P CA 1.797 64.878 63.100 -0.032 0.000 0.800 46 P CB -0.011 31.686 31.700 -0.005 0.000 0.772 47 K N -1.338 119.055 120.400 -0.012 0.000 2.426 47 K HA 0.156 4.475 4.320 -0.001 0.000 0.193 47 K C 1.226 177.833 176.600 0.012 0.000 1.028 47 K CA 0.492 56.792 56.287 0.021 0.000 1.047 47 K CB 0.099 32.644 32.500 0.075 0.000 0.821 47 K HN 0.240 nan 8.250 nan 0.000 0.513 48 L N -0.009 121.179 121.223 -0.057 0.000 2.966 48 L HA 0.135 4.474 4.340 -0.001 0.000 0.262 48 L C 1.072 177.890 176.870 -0.086 0.000 1.165 48 L CA 0.066 54.859 54.840 -0.078 0.000 0.978 48 L CB 0.384 42.332 42.059 -0.185 0.000 1.337 48 L HN 0.080 nan 8.230 nan 0.000 0.563 49 E N 1.110 121.265 120.200 -0.075 0.000 2.331 49 E HA -0.234 4.115 4.350 -0.001 0.000 0.199 49 E C 0.721 177.300 176.600 -0.036 0.000 1.008 49 E CA 1.516 57.880 56.400 -0.060 0.000 0.843 49 E CB 0.048 29.721 29.700 -0.046 0.000 0.761 49 E HN 0.645 nan 8.360 nan 0.000 0.507 50 D N -0.580 119.805 120.400 -0.025 0.000 2.369 50 D HA 0.014 4.653 4.640 -0.001 0.000 0.211 50 D C 0.227 176.521 176.300 -0.009 0.000 1.077 50 D CA -0.106 53.886 54.000 -0.013 0.000 0.842 50 D CB 0.355 41.152 40.800 -0.004 0.000 0.947 50 D HN -0.227 nan 8.370 nan 0.000 0.509 51 K N 0.419 120.810 120.400 -0.016 0.000 2.118 51 K HA 0.337 4.656 4.320 -0.001 0.000 0.254 51 K C -0.160 176.433 176.600 -0.012 0.000 0.961 51 K CA -0.755 55.527 56.287 -0.008 0.000 0.876 51 K CB 1.647 34.143 32.500 -0.007 0.000 1.077 51 K HN 0.037 nan 8.250 nan 0.000 0.440 52 S N 2.024 117.724 115.700 -0.000 0.000 2.537 52 S HA 0.061 4.530 4.470 -0.001 0.000 0.286 52 S C -1.556 173.045 174.600 0.002 0.000 1.299 52 S CA -0.993 57.209 58.200 0.002 0.000 1.067 52 S CB 0.319 63.524 63.200 0.009 0.000 0.864 52 S HN 0.231 nan 8.310 nan 0.000 0.494 53 P HA -0.099 nan 4.420 nan 0.000 0.218 53 P C -0.223 177.094 177.300 0.028 0.000 1.150 53 P CA 1.304 64.406 63.100 0.003 0.000 0.841 53 P CB 0.096 31.799 31.700 0.004 0.000 0.784 54 D N -1.300 119.123 120.400 0.037 0.000 2.886 54 D HA 0.132 4.771 4.640 -0.001 0.000 0.355 54 D C 0.161 176.493 176.300 0.055 0.000 1.274 54 D CA 0.116 54.155 54.000 0.066 0.000 0.836 54 D CB 0.514 41.350 40.800 0.061 0.000 1.109 54 D HN 0.172 nan 8.370 nan 0.000 0.488 55 S N -0.842 114.891 115.700 0.054 0.000 2.758 55 S HA 0.545 5.014 4.470 -0.001 0.000 0.292 55 S C -1.856 172.785 174.600 0.069 0.000 1.131 55 S CA -1.095 57.131 58.200 0.044 0.000 0.997 55 S CB 2.202 65.423 63.200 0.034 0.000 1.111 55 S HN -0.210 nan 8.310 nan 0.000 0.552 56 P HA -0.031 nan 4.420 nan 0.000 0.215 56 P C 0.931 178.310 177.300 0.130 0.000 1.153 56 P CA 1.211 64.358 63.100 0.078 0.000 0.853 56 P CB 0.002 31.739 31.700 0.062 0.000 0.788 57 E N -1.334 118.938 120.200 0.120 0.000 2.028 57 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 57 E C 2.008 178.595 176.600 -0.021 0.000 0.988 57 E CA 1.228 57.706 56.400 0.129 0.000 0.799 57 E CB -0.819 28.973 29.700 0.155 0.000 0.755 57 E HN 0.094 nan 8.360 nan 0.000 0.447 58 M N 0.056 119.654 119.600 -0.003 0.000 2.159 58 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 58 M C 2.213 178.571 176.300 0.097 0.000 1.063 58 M CA 1.476 56.774 55.300 -0.002 0.000 1.110 58 M CB -0.929 31.672 32.600 0.002 0.000 1.374 58 M HN 0.280 nan 8.290 nan 0.000 0.411 59 H N -0.477 118.619 119.070 0.043 0.000 2.457 59 H HA -0.145 4.410 4.556 -0.001 0.000 0.294 59 H C 1.350 176.733 175.328 0.091 0.000 1.064 59 H CA 1.718 57.801 56.048 0.058 0.000 1.330 59 H CB 0.126 29.904 29.762 0.027 0.000 1.395 59 H HN 0.339 nan 8.280 nan 0.000 0.541 60 D N -0.391 120.121 120.400 0.187 0.000 2.103 60 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 60 D C 2.155 178.525 176.300 0.117 0.000 0.978 60 D CA 0.581 54.707 54.000 0.209 0.000 0.829 60 D CB -0.425 40.548 40.800 0.288 0.000 0.981 60 D HN 0.230 nan 8.370 nan 0.000 0.464 61 F N 1.301 121.128 119.950 -0.204 0.000 2.069 61 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 61 F C 1.865 177.658 175.800 -0.011 0.000 1.113 61 F CA 1.774 59.629 58.000 -0.243 0.000 1.214 61 F CB -0.302 38.477 39.000 -0.370 0.000 0.978 61 F HN -0.087 nan 8.300 nan 0.000 0.474 62 D N -1.159 119.323 120.400 0.136 0.000 2.149 62 D HA -0.237 4.402 4.640 -0.001 0.000 0.198 62 D C 2.095 178.409 176.300 0.023 0.000 0.990 62 D CA 1.755 55.808 54.000 0.088 0.000 0.839 62 D CB -0.721 40.081 40.800 0.003 0.000 0.948 62 D HN 0.426 nan 8.370 nan 0.000 0.460 63 H N 0.366 119.352 119.070 -0.140 0.000 2.387 63 H HA -0.038 4.519 4.556 0.001 0.000 0.299 63 H C 2.063 177.327 175.328 -0.107 0.000 1.090 63 H CA 2.035 58.014 56.048 -0.116 0.000 1.332 63 H CB -0.561 29.160 29.762 -0.069 0.000 1.386 63 H HN 0.128 nan 8.280 nan 0.000 0.516 64 G N -0.704 107.968 108.800 -0.213 0.000 2.446 64 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 64 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 64 G C 1.562 176.208 174.900 -0.423 0.000 1.168 64 G CA 0.857 45.718 45.100 -0.399 0.000 0.771 64 G HN 0.453 nan 8.290 nan 0.000 0.551 65 F N 1.110 120.876 119.950 -0.308 0.000 2.234 65 F HA 0.003 4.528 4.527 -0.003 0.000 0.299 65 F C 2.477 178.180 175.800 -0.161 0.000 1.087 65 F CA 1.102 58.964 58.000 -0.230 0.000 1.340 65 F CB 0.059 38.931 39.000 -0.214 0.000 1.031 65 F HN 0.051 nan 8.300 nan 0.000 0.500 66 D N 0.313 120.724 120.400 0.019 0.000 2.117 66 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 66 D C 2.440 178.700 176.300 -0.066 0.000 0.987 66 D CA 1.094 55.090 54.000 -0.007 0.000 0.829 66 D CB -0.182 40.631 40.800 0.022 0.000 0.961 66 D HN 0.112 nan 8.370 nan 0.000 0.460 67 I N 0.619 121.084 120.570 -0.175 0.000 2.142 67 I HA -0.208 3.962 4.170 -0.001 0.000 0.240 67 I C 2.545 178.598 176.117 -0.106 0.000 1.078 67 I CA 0.625 61.818 61.300 -0.178 0.000 1.343 67 I CB -1.127 36.705 38.000 -0.281 0.000 1.046 67 I HN 0.066 nan 8.210 nan 0.000 0.405 68 L N 0.831 121.981 121.223 -0.122 0.000 2.013 68 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 68 L C 2.486 179.351 176.870 -0.009 0.000 1.073 68 L CA 1.734 56.528 54.840 -0.077 0.000 0.753 68 L CB -0.627 41.371 42.059 -0.102 0.000 0.890 68 L HN -0.028 nan 8.230 nan 0.000 0.432 69 V N -0.025 119.900 119.914 0.020 0.000 2.490 69 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 69 V C 2.534 178.657 176.094 0.049 0.000 1.061 69 V CA 1.718 64.043 62.300 0.041 0.000 1.064 69 V CB -1.351 30.497 31.823 0.041 0.000 0.670 69 V HN 0.667 nan 8.190 nan 0.000 0.461 70 G N -1.306 107.509 108.800 0.025 0.000 2.403 70 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 70 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 70 G C 1.468 176.420 174.900 0.086 0.000 1.154 70 G CA 0.457 45.586 45.100 0.048 0.000 0.784 70 G HN 0.532 nan 8.290 nan 0.000 0.538 71 Q N -0.282 119.541 119.800 0.038 0.000 2.119 71 Q HA 0.061 4.400 4.340 -0.001 0.000 0.201 71 Q C 2.495 178.521 176.000 0.044 0.000 0.972 71 Q CA 0.773 56.595 55.803 0.031 0.000 0.847 71 Q CB -0.124 28.610 28.738 -0.008 0.000 0.903 71 Q HN 0.513 nan 8.270 nan 0.000 0.433 72 I N -0.329 120.269 120.570 0.046 0.000 2.439 72 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 72 I C 2.237 178.380 176.117 0.042 0.000 1.139 72 I CA 0.943 62.264 61.300 0.035 0.000 1.438 72 I CB -0.183 37.837 38.000 0.033 0.000 1.085 72 I HN 0.232 nan 8.210 nan 0.000 0.427 73 H N 1.237 120.303 119.070 -0.007 0.000 2.299 73 H HA -0.105 4.452 4.556 0.000 0.000 0.302 73 H C 2.251 177.592 175.328 0.022 0.000 1.078 73 H CA 1.868 57.906 56.048 -0.016 0.000 1.323 73 H CB 0.016 29.789 29.762 0.017 0.000 1.381 73 H HN 0.252 nan 8.280 nan 0.000 0.498 74 A N 0.808 123.721 122.820 0.155 0.000 1.902 74 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 74 A C 2.593 180.214 177.584 0.062 0.000 1.181 74 A CA 1.749 53.879 52.037 0.155 0.000 0.623 74 A CB -1.355 17.722 19.000 0.129 0.000 0.818 74 A HN 0.619 nan 8.150 nan 0.000 0.443 75 A N -0.550 122.281 122.820 0.018 0.000 1.908 75 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 75 A C 2.031 179.591 177.584 -0.040 0.000 1.181 75 A CA 1.656 53.690 52.037 -0.004 0.000 0.627 75 A CB -0.491 18.505 19.000 -0.007 0.000 0.818 75 A HN 0.390 nan 8.150 nan 0.000 0.445 76 L N -0.510 120.647 121.223 -0.109 0.000 2.046 76 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 76 L C 2.422 179.180 176.870 -0.187 0.000 1.077 76 L CA 1.856 56.590 54.840 -0.176 0.000 0.747 76 L CB -1.712 40.177 42.059 -0.283 0.000 0.896 76 L HN 0.504 nan 8.230 nan 0.000 0.432 77 H N -0.379 118.596 119.070 -0.157 0.000 2.319 77 H HA -0.138 4.417 4.556 -0.002 0.000 0.299 77 H C 2.362 177.650 175.328 -0.067 0.000 1.092 77 H CA 1.478 57.455 56.048 -0.118 0.000 1.302 77 H CB -0.112 29.584 29.762 -0.109 0.000 1.373 77 H HN 0.271 nan 8.280 nan 0.000 0.497 78 L N -0.077 121.190 121.223 0.074 0.000 2.017 78 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 78 L C 2.939 179.815 176.870 0.010 0.000 1.073 78 L CA 1.093 55.953 54.840 0.034 0.000 0.745 78 L CB -0.633 41.439 42.059 0.022 0.000 0.894 78 L HN 0.204 nan 8.230 nan 0.000 0.432 79 A N 0.264 123.078 122.820 -0.009 0.000 1.933 79 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 79 A C 1.998 179.571 177.584 -0.018 0.000 1.175 79 A CA 2.031 54.058 52.037 -0.017 0.000 0.628 79 A CB -0.844 18.138 19.000 -0.029 0.000 0.814 79 A HN 0.538 nan 8.150 nan 0.000 0.444 80 N N -0.322 118.363 118.700 -0.025 0.000 2.223 80 N HA -0.135 4.604 4.740 -0.001 0.000 0.185 80 N C 0.935 176.445 175.510 0.000 0.000 1.016 80 N CA 1.171 54.209 53.050 -0.021 0.000 0.863 80 N CB -0.122 38.345 38.487 -0.034 0.000 0.983 80 N HN 0.629 nan 8.380 nan 0.000 0.429 81 E N -0.116 120.092 120.200 0.012 0.000 2.445 81 E HA 0.104 4.453 4.350 -0.001 0.000 0.189 81 E C 0.899 177.502 176.600 0.005 0.000 1.069 81 E CA -0.026 56.382 56.400 0.013 0.000 0.871 81 E CB 0.277 29.989 29.700 0.020 0.000 0.991 81 E HN 0.375 nan 8.360 nan 0.000 0.481 82 G N 2.270 111.071 108.800 0.001 0.000 2.168 82 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.263 82 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.263 82 G C 0.220 175.120 174.900 -0.000 0.000 0.977 82 G CA 0.166 45.265 45.100 -0.001 0.000 0.659 82 G HN 0.244 nan 8.290 nan 0.000 0.533 83 K N 0.883 121.283 120.400 0.001 0.000 2.187 83 K HA 0.436 4.756 4.320 -0.001 0.000 0.242 83 K C 1.670 178.269 176.600 -0.001 0.000 1.179 83 K CA -0.302 55.986 56.287 0.001 0.000 1.097 83 K CB 0.934 33.436 32.500 0.004 0.000 1.634 83 K HN 0.133 nan 8.250 nan 0.000 0.335 84 V N 1.714 121.626 119.914 -0.002 0.000 2.295 84 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 84 V C 2.166 178.259 176.094 -0.002 0.000 1.049 84 V CA 1.617 63.915 62.300 -0.003 0.000 1.024 84 V CB -0.199 31.622 31.823 -0.003 0.000 0.648 84 V HN 0.570 nan 8.190 nan 0.000 0.447 85 K N 0.146 120.545 120.400 -0.001 0.000 2.057 85 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 85 K C 2.106 178.706 176.600 -0.001 0.000 1.049 85 K CA 1.356 57.642 56.287 -0.001 0.000 0.931 85 K CB -0.516 31.983 32.500 -0.001 0.000 0.714 85 K HN 0.579 nan 8.250 nan 0.000 0.440 86 E N 0.716 120.916 120.200 -0.000 0.000 2.077 86 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 86 E C 2.035 178.636 176.600 0.001 0.000 0.989 86 E CA 1.147 57.547 56.400 0.001 0.000 0.800 86 E CB -0.359 29.343 29.700 0.003 0.000 0.746 86 E HN 0.245 nan 8.360 nan 0.000 0.452 87 A N 1.686 124.506 122.820 0.000 0.000 1.902 87 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 87 A C 2.187 179.769 177.584 -0.003 0.000 1.181 87 A CA 1.549 53.585 52.037 -0.002 0.000 0.623 87 A CB -0.521 18.475 19.000 -0.006 0.000 0.818 87 A HN 0.221 nan 8.150 nan 0.000 0.443 88 Q N -0.758 119.041 119.800 -0.003 0.000 2.167 88 Q HA 0.007 4.346 4.340 -0.001 0.000 0.202 88 Q C 2.302 178.300 176.000 -0.003 0.000 0.970 88 Q CA 1.077 56.878 55.803 -0.003 0.000 0.855 88 Q CB -0.318 28.418 28.738 -0.003 0.000 0.911 88 Q HN 0.686 nan 8.270 nan 0.000 0.438 89 A N 0.900 123.719 122.820 -0.003 0.000 1.968 89 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 89 A C 2.217 179.799 177.584 -0.004 0.000 1.169 89 A CA 1.347 53.382 52.037 -0.003 0.000 0.638 89 A CB -0.479 18.519 19.000 -0.002 0.000 0.812 89 A HN 0.367 nan 8.150 nan 0.000 0.446 90 A N -0.290 122.528 122.820 -0.003 0.000 1.968 90 A HA 0.313 4.632 4.320 -0.001 0.000 0.217 90 A C 2.403 179.983 177.584 -0.006 0.000 1.169 90 A CA 1.565 53.600 52.037 -0.002 0.000 0.638 90 A CB -0.733 18.268 19.000 0.003 0.000 0.812 90 A HN 0.885 nan 8.150 nan 0.000 0.446 91 A N -0.400 122.416 122.820 -0.006 0.000 1.898 91 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 91 A C 1.984 179.562 177.584 -0.011 0.000 1.181 91 A CA 1.558 53.591 52.037 -0.008 0.000 0.620 91 A CB -0.363 18.634 19.000 -0.005 0.000 0.819 91 A HN 0.399 nan 8.150 nan 0.000 0.442 92 E N -0.478 119.717 120.200 -0.009 0.000 2.077 92 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 92 E C 2.198 178.789 176.600 -0.015 0.000 0.989 92 E CA 1.083 57.477 56.400 -0.010 0.000 0.800 92 E CB -0.316 29.380 29.700 -0.007 0.000 0.746 92 E HN 0.623 nan 8.360 nan 0.000 0.452 93 Q N 0.842 120.633 119.800 -0.015 0.000 2.084 93 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 93 Q C 2.272 178.254 176.000 -0.029 0.000 0.978 93 Q CA 1.015 56.807 55.803 -0.019 0.000 0.844 93 Q CB -0.172 28.557 28.738 -0.014 0.000 0.898 93 Q HN 0.306 nan 8.270 nan 0.000 0.426 94 L N -0.602 120.602 121.223 -0.031 0.000 2.633 94 L HA 0.073 4.413 4.340 -0.001 0.000 0.235 94 L C 1.940 178.772 176.870 -0.062 0.000 1.163 94 L CA 1.345 56.158 54.840 -0.046 0.000 0.859 94 L CB -0.596 41.441 42.059 -0.038 0.000 0.973 94 L HN -0.052 nan 8.230 nan 0.000 0.451 95 K N 0.608 120.979 120.400 -0.049 0.000 2.283 95 K HA -0.141 4.178 4.320 -0.001 0.000 0.202 95 K C 1.905 178.461 176.600 -0.073 0.000 1.048 95 K CA 1.517 57.772 56.287 -0.053 0.000 0.948 95 K CB -0.173 32.309 32.500 -0.029 0.000 0.742 95 K HN 0.712 nan 8.250 nan 0.000 0.458 96 T N -2.298 112.216 114.554 -0.067 0.000 2.867 96 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 96 T C 1.849 176.483 174.700 -0.111 0.000 1.057 96 T CA 1.678 63.734 62.100 -0.073 0.000 1.136 96 T CB -0.575 68.260 68.868 -0.055 0.000 0.874 96 T HN 0.090 nan 8.240 nan 0.000 0.466 97 T N 1.698 116.174 114.554 -0.130 0.000 2.708 97 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 97 T C 2.376 176.919 174.700 -0.262 0.000 1.037 97 T CA 1.431 63.422 62.100 -0.182 0.000 1.146 97 T CB -0.969 67.791 68.868 -0.179 0.000 0.865 97 T HN 0.557 nan 8.240 nan 0.000 0.435 98 C N 1.899 121.037 119.300 -0.270 0.000 2.393 98 C HA -0.130 4.329 4.460 -0.001 0.000 0.276 98 C C 2.665 177.314 174.990 -0.568 0.000 1.215 98 C CA 0.736 59.495 59.018 -0.433 0.000 1.743 98 C CB -1.615 25.968 27.740 -0.261 0.000 2.044 98 C HN 0.652 nan 8.230 nan 0.000 0.464 99 N N 1.242 119.783 118.700 -0.265 0.000 2.084 99 N HA -0.117 4.622 4.740 -0.001 0.000 0.190 99 N C 1.938 177.385 175.510 -0.105 0.000 1.030 99 N CA 1.273 54.248 53.050 -0.125 0.000 0.849 99 N CB -0.276 38.183 38.487 -0.048 0.000 1.012 99 N HN 0.553 nan 8.380 nan 0.000 0.423 100 A N 0.741 123.486 122.820 -0.125 0.000 1.883 100 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 100 A C 2.564 180.098 177.584 -0.083 0.000 1.186 100 A CA 1.425 53.408 52.037 -0.091 0.000 0.624 100 A CB -1.268 17.677 19.000 -0.091 0.000 0.822 100 A HN 0.578 nan 8.150 nan 0.000 0.444 101 C N -0.789 118.430 119.300 -0.136 0.000 2.446 101 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 101 C C 2.544 177.591 174.990 0.096 0.000 1.275 101 C CA 1.385 60.383 59.018 -0.034 0.000 1.727 101 C CB -1.683 25.938 27.740 -0.200 0.000 2.010 101 C HN 0.739 nan 8.230 nan 0.000 0.486 102 H N -0.563 118.509 119.070 0.004 0.000 2.352 102 H HA -0.202 4.353 4.556 -0.001 0.000 0.299 102 H C 2.278 177.600 175.328 -0.010 0.000 1.097 102 H CA 1.829 57.891 56.048 0.023 0.000 1.311 102 H CB -0.147 29.619 29.762 0.007 0.000 1.377 102 H HN 0.492 nan 8.280 nan 0.000 0.504 103 Q N 1.444 121.294 119.800 0.084 0.000 2.135 103 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 103 Q C 1.789 177.738 176.000 -0.084 0.000 0.981 103 Q CA 1.604 57.406 55.803 -0.001 0.000 0.856 103 Q CB 0.152 28.877 28.738 -0.023 0.000 0.902 103 Q HN 0.331 nan 8.270 nan 0.000 0.425 104 K N -1.535 118.758 120.400 -0.178 0.000 2.099 104 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 104 K C 0.716 176.921 176.600 -0.659 0.000 1.047 104 K CA 1.102 57.079 56.287 -0.516 0.000 0.963 104 K CB 0.247 32.249 32.500 -0.830 0.000 0.759 104 K HN 0.265 nan 8.250 nan 0.000 0.451 105 Y N -0.160 120.225 120.300 0.141 0.000 2.641 105 Y HA 0.276 4.825 4.550 -0.001 0.000 0.248 105 Y C 0.623 176.608 175.900 0.141 0.000 1.170 105 Y CA -0.676 57.516 58.100 0.153 0.000 1.201 105 Y CB 0.579 39.195 38.460 0.259 0.000 1.232 105 Y HN -0.113 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.620 120.500 0.199 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.176 56.100 0.128 0.000 0.921 106 R CB 0.000 30.337 30.300 0.061 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535