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 1hdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.401 176.300 0.168 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 F N 7.507 127.442 119.950 -0.025 0.000 2.507 2 F HA 0.491 nan 4.527 nan 0.000 0.325 2 F C -2.428 173.356 175.800 -0.027 0.000 1.116 2 F CA -0.474 57.508 58.000 -0.029 0.000 0.930 2 F CB 4.046 43.020 39.000 -0.043 0.000 1.146 2 F HN 0.829 9.261 8.300 0.220 0.000 0.447 3 Q N 5.632 125.180 119.800 -0.420 0.000 2.413 3 Q HA 0.591 nan 4.340 nan 0.000 0.276 3 Q C -1.982 173.788 176.000 -0.384 0.000 1.099 3 Q CA -1.636 54.000 55.803 -0.278 0.000 0.814 3 Q CB 3.937 32.565 28.738 -0.183 0.000 1.379 3 Q HN 0.175 7.921 8.270 -0.873 0.000 0.436 4 Q N 0.972 120.665 119.800 -0.179 0.000 2.263 4 Q HA 0.252 nan 4.340 nan 0.000 0.266 4 Q C -2.042 173.920 176.000 -0.064 0.000 1.002 4 Q CA -0.374 55.352 55.803 -0.128 0.000 0.790 4 Q CB 3.482 32.181 28.738 -0.064 0.000 1.272 4 Q HN 0.353 8.565 8.270 -0.097 0.000 0.435 5 E N 5.964 126.125 120.200 -0.065 0.000 1.941 5 E HA 0.286 nan 4.350 nan 0.000 0.275 5 E C -0.661 175.923 176.600 -0.026 0.000 1.113 5 E CA -0.213 56.163 56.400 -0.041 0.000 0.878 5 E CB -0.161 29.512 29.700 -0.045 0.000 1.070 5 E HN 0.274 8.583 8.360 -0.086 0.000 0.399 6 V N 5.052 124.957 119.914 -0.014 0.000 2.850 6 V HA 0.357 nan 4.120 nan 0.000 0.315 6 V C -0.810 175.276 176.094 -0.013 0.000 1.064 6 V CA -1.560 60.737 62.300 -0.005 0.000 0.979 6 V CB 3.000 34.831 31.823 0.014 0.000 1.039 6 V HN 0.473 8.553 8.190 -0.011 0.104 0.452 7 T N -0.936 113.611 114.554 -0.013 0.000 2.908 7 T HA 0.769 nan 4.350 nan 0.000 0.290 7 T C -0.774 173.914 174.700 -0.020 0.000 1.034 7 T CA -2.358 59.731 62.100 -0.018 0.000 1.010 7 T CB 2.074 70.933 68.868 -0.015 0.000 1.068 7 T HN -0.191 8.045 8.240 -0.008 0.000 0.481 8 I N 2.473 123.027 120.570 -0.026 0.000 2.312 8 I HA 0.242 nan 4.170 nan 0.000 0.290 8 I C 0.245 176.350 176.117 -0.019 0.000 1.008 8 I CA -0.813 60.470 61.300 -0.029 0.000 1.226 8 I CB 1.237 39.212 38.000 -0.042 0.000 1.371 8 I HN 0.391 8.585 8.210 -0.027 0.000 0.468 9 T N 4.342 118.888 114.554 -0.013 0.000 3.086 9 T HA 0.213 nan 4.350 nan 0.000 0.250 9 T C 0.008 174.704 174.700 -0.006 0.000 1.074 9 T CA -0.396 61.698 62.100 -0.009 0.000 0.988 9 T CB 0.092 68.957 68.868 -0.005 0.000 0.988 9 T HN 0.397 8.630 8.240 -0.012 0.000 0.530 10 A N 2.417 125.234 122.820 -0.005 0.000 2.309 10 A HA 0.413 nan 4.320 nan 0.000 0.298 10 A C -1.163 176.421 177.584 -0.001 0.000 1.165 10 A CA -2.602 49.436 52.037 0.002 0.000 0.821 10 A CB 0.083 19.089 19.000 0.011 0.000 1.102 10 A HN -0.599 7.485 8.150 -0.010 0.060 0.500 11 P HA -0.218 nan 4.420 nan 0.000 0.210 11 P C 0.982 178.272 177.300 -0.017 0.000 1.189 11 P CA 2.095 65.187 63.100 -0.013 0.000 0.920 11 P CB 0.408 32.096 31.700 -0.019 0.000 0.782 12 N N -1.529 117.158 118.700 -0.022 0.000 2.166 12 N HA -0.314 nan 4.740 nan 0.000 0.186 12 N C 0.931 176.473 175.510 0.052 0.000 1.019 12 N CA 1.097 54.134 53.050 -0.023 0.000 0.856 12 N CB -0.196 38.212 38.487 -0.131 0.000 0.993 12 N HN 0.403 8.765 8.380 -0.029 0.000 0.426 13 G N -0.378 108.461 108.800 0.064 0.000 2.527 13 G HA2 -0.350 nan 3.960 nan 0.000 0.268 13 G HA3 -0.350 nan 3.960 nan 0.000 0.268 13 G C -0.816 174.116 174.900 0.053 0.000 1.175 13 G CA 0.058 45.178 45.100 0.035 0.000 0.962 13 G HN -0.576 7.749 8.290 0.059 0.000 0.560 14 L N 4.817 126.013 121.223 -0.045 0.000 2.796 14 L HA 0.168 nan 4.340 nan 0.000 0.235 14 L C -0.826 175.971 176.870 -0.122 0.000 1.344 14 L CA -1.353 53.400 54.840 -0.144 0.000 1.245 14 L CB -0.776 41.120 42.059 -0.271 0.000 1.556 14 L HN -0.209 7.986 8.230 -0.058 0.000 0.423 15 H N -3.046 115.983 119.070 -0.069 0.000 2.730 15 H HA 0.016 nan 4.556 nan 0.000 0.376 15 H C 1.538 176.844 175.328 -0.037 0.000 1.299 15 H CA -0.273 55.743 56.048 -0.052 0.000 1.447 15 H CB 0.933 30.673 29.762 -0.037 0.000 1.493 15 H HN -0.356 7.914 8.280 0.117 0.081 0.619 16 T N -1.439 113.154 114.554 0.065 0.000 2.418 16 T HA -0.574 nan 4.350 nan 0.000 0.207 16 T C 1.855 176.527 174.700 -0.047 0.000 1.485 16 T CA 3.641 65.761 62.100 0.033 0.000 1.014 16 T CB -0.588 68.350 68.868 0.118 0.000 0.785 16 T HN 0.837 9.147 8.240 0.116 0.000 0.470 17 R N -1.376 119.053 120.500 -0.119 0.000 2.112 17 R HA 0.276 nan 4.340 nan 0.000 0.216 17 R C -0.316 175.894 176.300 -0.151 0.000 1.080 17 R CA 3.661 59.698 56.100 -0.106 0.000 0.996 17 R CB -2.204 28.078 30.300 -0.029 0.000 0.902 17 R HN -0.412 7.757 8.270 -0.169 0.000 0.449 18 P HA -0.207 nan 4.420 nan 0.000 0.216 18 P C 1.027 178.276 177.300 -0.087 0.000 1.153 18 P CA 3.249 66.234 63.100 -0.192 0.000 0.858 18 P CB -0.716 30.805 31.700 -0.298 0.000 0.789 19 A N -3.173 119.571 122.820 -0.127 0.000 1.883 19 A HA -0.327 nan 4.320 nan 0.000 0.217 19 A C 1.805 179.422 177.584 0.054 0.000 1.186 19 A CA 3.246 55.254 52.037 -0.049 0.000 0.624 19 A CB -0.979 17.979 19.000 -0.071 0.000 0.822 19 A HN 0.479 8.393 8.150 -0.208 0.111 0.444 20 A N -2.088 120.748 122.820 0.026 0.000 1.908 20 A HA -0.416 nan 4.320 nan 0.000 0.218 20 A C 2.395 180.023 177.584 0.073 0.000 1.181 20 A CA 3.143 55.211 52.037 0.051 0.000 0.627 20 A CB -0.902 18.116 19.000 0.029 0.000 0.818 20 A HN -0.078 8.065 8.150 -0.012 0.000 0.445 21 Q N -0.769 119.072 119.800 0.068 0.000 2.084 21 Q HA -0.348 nan 4.340 nan 0.000 0.202 21 Q C 2.470 178.561 176.000 0.151 0.000 0.978 21 Q CA 3.008 58.862 55.803 0.084 0.000 0.844 21 Q CB -0.002 28.772 28.738 0.060 0.000 0.898 21 Q HN -0.192 8.099 8.270 0.034 0.000 0.426 22 F N 0.700 120.653 119.950 0.005 0.000 2.134 22 F HA -0.405 nan 4.527 nan 0.000 0.299 22 F C 1.596 177.430 175.800 0.056 0.000 1.097 22 F CA 4.113 62.131 58.000 0.030 0.000 1.264 22 F CB 0.346 39.352 39.000 0.010 0.000 1.001 22 F HN 0.314 8.681 8.300 0.289 0.107 0.479 23 V N -0.429 119.641 119.914 0.261 0.000 2.287 23 V HA -0.610 nan 4.120 nan 0.000 0.248 23 V C 1.533 177.673 176.094 0.078 0.000 1.053 23 V CA 4.702 67.094 62.300 0.154 0.000 1.027 23 V CB -1.153 30.748 31.823 0.131 0.000 0.646 23 V HN 0.539 8.896 8.190 0.279 0.000 0.447 24 K N -0.519 119.918 120.400 0.063 0.000 2.032 24 K HA -0.529 nan 4.320 nan 0.000 0.218 24 K C 2.049 178.642 176.600 -0.012 0.000 1.054 24 K CA 3.856 60.157 56.287 0.023 0.000 0.941 24 K CB -0.311 32.205 32.500 0.027 0.000 0.720 24 K HN 0.058 8.356 8.250 0.081 0.000 0.449 25 E N -1.765 118.435 120.200 -0.000 0.000 2.047 25 E HA -0.254 nan 4.350 nan 0.000 0.191 25 E C 2.633 179.244 176.600 0.019 0.000 0.987 25 E CA 2.619 59.014 56.400 -0.008 0.000 0.799 25 E CB -0.203 29.538 29.700 0.067 0.000 0.752 25 E HN -0.633 7.741 8.360 0.023 0.000 0.449 26 A N -0.287 122.568 122.820 0.058 0.000 1.940 26 A HA -0.255 nan 4.320 nan 0.000 0.219 26 A C 2.547 180.202 177.584 0.118 0.000 1.176 26 A CA 3.081 55.210 52.037 0.152 0.000 0.631 26 A CB -0.742 18.294 19.000 0.059 0.000 0.814 26 A HN 0.157 8.287 8.150 -0.033 0.000 0.446 27 K N -3.078 117.340 120.400 0.030 0.000 2.209 27 K HA -0.257 nan 4.320 nan 0.000 0.204 27 K C 1.661 178.212 176.600 -0.082 0.000 1.048 27 K CA 1.819 58.103 56.287 -0.006 0.000 0.940 27 K CB -0.190 32.305 32.500 -0.009 0.000 0.729 27 K HN 0.230 8.496 8.250 0.026 0.000 0.451 28 G N -2.546 106.121 108.800 -0.222 0.000 3.262 28 G HA2 -0.014 nan 3.960 nan 0.000 0.228 28 G HA3 -0.014 nan 3.960 nan 0.000 0.228 28 G C -1.314 173.159 174.900 -0.712 0.000 1.197 28 G CA -0.073 44.768 45.100 -0.431 0.000 0.819 28 G HN -0.419 7.598 8.290 -0.222 0.140 0.531 29 F N -1.721 118.204 119.950 -0.041 0.000 2.551 29 F HA 0.347 nan 4.527 nan 0.000 0.316 29 F C 0.117 175.902 175.800 -0.025 0.000 1.089 29 F CA -2.323 55.652 58.000 -0.041 0.000 0.915 29 F CB 3.351 42.323 39.000 -0.046 0.000 1.186 29 F HN -0.768 7.424 8.300 -0.036 0.086 0.456 30 T N -0.738 113.922 114.554 0.177 0.000 2.777 30 T HA -0.244 nan 4.350 nan 0.000 0.266 30 T C 0.916 175.668 174.700 0.087 0.000 1.040 30 T CA 1.852 64.008 62.100 0.093 0.000 1.141 30 T CB 0.190 69.096 68.868 0.063 0.000 0.868 30 T HN 0.574 9.454 8.240 0.220 -0.507 0.444 31 S N 3.160 118.918 115.700 0.096 0.000 2.558 31 S HA -0.311 nan 4.470 nan 0.000 0.291 31 S C -0.681 173.960 174.600 0.068 0.000 1.306 31 S CA 2.038 60.274 58.200 0.061 0.000 1.056 31 S CB 0.508 63.723 63.200 0.025 0.000 0.836 31 S HN -0.354 8.360 8.310 0.114 -0.336 0.504 32 E N 6.202 126.433 120.200 0.053 0.000 1.893 32 E HA 0.139 nan 4.350 nan 0.000 0.269 32 E C -1.048 175.584 176.600 0.054 0.000 1.129 32 E CA -1.802 54.631 56.400 0.055 0.000 0.904 32 E CB -0.016 29.712 29.700 0.047 0.000 1.077 32 E HN 0.049 8.436 8.360 0.044 0.000 0.407 33 I N 8.240 128.848 120.570 0.063 0.000 2.406 33 I HA -0.034 nan 4.170 nan 0.000 0.293 33 I C -0.982 175.188 176.117 0.088 0.000 1.101 33 I CA 0.214 61.552 61.300 0.063 0.000 1.334 33 I CB -0.547 37.481 38.000 0.046 0.000 1.421 33 I HN -0.345 7.910 8.210 0.075 0.000 0.513 34 T N 10.440 125.041 114.554 0.077 0.000 2.824 34 T HA 0.523 nan 4.350 nan 0.000 0.280 34 T C -1.603 173.148 174.700 0.086 0.000 0.995 34 T CA -0.629 61.517 62.100 0.077 0.000 1.009 34 T CB 1.449 70.348 68.868 0.052 0.000 0.955 34 T HN 0.741 9.018 8.240 0.063 0.000 0.452 35 V N 7.262 127.229 119.914 0.088 0.000 2.347 35 V HA 0.527 nan 4.120 nan 0.000 0.280 35 V C -1.202 174.906 176.094 0.024 0.000 1.021 35 V CA -0.937 61.405 62.300 0.071 0.000 0.847 35 V CB 1.259 33.130 31.823 0.080 0.000 0.990 35 V HN 0.973 9.104 8.190 0.081 0.107 0.444 36 T N 11.229 125.791 114.554 0.014 0.000 2.947 36 T HA 0.453 nan 4.350 nan 0.000 0.337 36 T C -0.634 174.058 174.700 -0.014 0.000 1.139 36 T CA -1.100 60.999 62.100 -0.001 0.000 0.992 36 T CB -0.197 68.671 68.868 0.001 0.000 1.043 36 T HN 0.969 9.114 8.240 0.021 0.107 0.498 37 S N 7.671 123.357 115.700 -0.023 0.000 2.642 37 S HA 0.132 nan 4.470 nan 0.000 0.309 37 S C -0.809 173.775 174.600 -0.026 0.000 1.125 37 S CA -0.132 58.049 58.200 -0.032 0.000 1.055 37 S CB -0.248 62.925 63.200 -0.045 0.000 1.157 37 S HN 0.147 8.444 8.310 -0.022 0.000 0.513 38 N N 6.718 125.404 118.700 -0.022 0.000 2.586 38 N HA -0.417 nan 4.740 nan 0.000 0.282 38 N C 0.517 176.017 175.510 -0.016 0.000 1.171 38 N CA 1.318 54.357 53.050 -0.019 0.000 0.733 38 N CB -1.313 37.162 38.487 -0.020 0.000 0.910 38 N HN 0.839 9.206 8.380 -0.023 0.000 0.548 39 G N -1.750 107.042 108.800 -0.013 0.000 2.779 39 G HA2 -0.527 nan 3.960 nan 0.000 0.230 39 G HA3 -0.527 nan 3.960 nan 0.000 0.230 39 G C -0.466 174.429 174.900 -0.008 0.000 1.243 39 G CA 0.538 45.632 45.100 -0.010 0.000 0.769 39 G HN 0.508 8.790 8.290 -0.014 0.000 0.516 40 K N 4.062 124.455 120.400 -0.011 0.000 2.339 40 K HA 0.014 nan 4.320 nan 0.000 0.286 40 K C -1.128 175.465 176.600 -0.010 0.000 1.050 40 K CA 0.095 56.376 56.287 -0.011 0.000 0.956 40 K CB 0.540 33.031 32.500 -0.016 0.000 0.990 40 K HN -0.127 8.008 8.250 -0.014 0.107 0.475 41 S N 2.191 117.888 115.700 -0.003 0.000 2.509 41 S HA 0.751 nan 4.470 nan 0.000 0.297 41 S C -1.176 173.427 174.600 0.005 0.000 1.118 41 S CA -1.611 56.592 58.200 0.004 0.000 1.074 41 S CB 1.925 65.132 63.200 0.011 0.000 1.038 41 S HN 0.142 8.451 8.310 -0.001 0.000 0.498 42 A N 1.700 124.526 122.820 0.010 0.000 2.488 42 A HA 0.385 nan 4.320 nan 0.000 0.298 42 A C -2.200 175.410 177.584 0.045 0.000 1.044 42 A CA -0.917 51.131 52.037 0.018 0.000 0.693 42 A CB 2.971 21.965 19.000 -0.010 0.000 1.272 42 A HN 0.783 8.940 8.150 0.012 0.000 0.402 43 S N 1.803 117.538 115.700 0.058 0.000 2.516 43 S HA 0.024 nan 4.470 nan 0.000 0.282 43 S C 0.842 175.505 174.600 0.105 0.000 1.286 43 S CA -1.029 57.219 58.200 0.080 0.000 1.066 43 S CB 0.506 63.751 63.200 0.075 0.000 0.884 43 S HN 0.331 8.674 8.310 0.055 0.000 0.491 44 A N 7.917 130.824 122.820 0.145 0.000 2.216 44 A HA -0.107 nan 4.320 nan 0.000 0.214 44 A C 0.324 178.001 177.584 0.156 0.000 1.160 44 A CA 1.673 53.838 52.037 0.213 0.000 0.725 44 A CB -0.098 19.089 19.000 0.312 0.000 0.784 44 A HN 0.836 8.968 8.150 0.141 0.103 0.472 45 K N -2.436 118.033 120.400 0.116 0.000 2.827 45 K HA 0.036 nan 4.320 nan 0.000 0.222 45 K C -1.485 175.168 176.600 0.090 0.000 1.114 45 K CA -0.727 55.616 56.287 0.094 0.000 1.206 45 K CB -0.544 32.004 32.500 0.080 0.000 1.035 45 K HN -0.314 7.949 8.250 0.107 0.051 0.464 46 S N -2.536 113.226 115.700 0.103 0.000 2.689 46 S HA 0.171 nan 4.470 nan 0.000 0.274 46 S C -0.043 174.629 174.600 0.119 0.000 1.176 46 S CA -1.463 56.805 58.200 0.113 0.000 1.014 46 S CB 1.107 64.382 63.200 0.125 0.000 1.071 46 S HN -0.720 7.554 8.310 0.114 0.104 0.478 47 L N 8.403 129.700 121.223 0.124 0.000 1.956 47 L HA -0.375 nan 4.340 nan 0.000 0.216 47 L C 1.245 178.195 176.870 0.134 0.000 1.073 47 L CA 3.462 58.374 54.840 0.119 0.000 0.762 47 L CB -0.151 41.978 42.059 0.116 0.000 0.889 47 L HN 0.524 8.823 8.230 0.114 0.000 0.433 48 F N -2.104 117.863 119.950 0.028 0.000 2.091 48 F HA -0.506 nan 4.527 nan 0.000 0.299 48 F C 1.441 177.254 175.800 0.022 0.000 1.103 48 F CA 3.442 61.455 58.000 0.022 0.000 1.228 48 F CB -0.297 38.715 39.000 0.020 0.000 0.984 48 F HN -0.058 8.433 8.300 0.318 0.000 0.477 49 K N -1.218 119.180 120.400 -0.004 0.000 2.057 49 K HA -0.359 nan 4.320 nan 0.000 0.206 49 K C 2.317 178.851 176.600 -0.110 0.000 1.050 49 K CA 3.409 59.638 56.287 -0.096 0.000 0.935 49 K CB -0.109 32.413 32.500 0.037 0.000 0.715 49 K HN -0.781 7.570 8.250 0.169 0.000 0.439 50 L N -1.432 119.768 121.223 -0.040 0.000 2.291 50 L HA -0.284 nan 4.340 nan 0.000 0.214 50 L C 0.912 177.733 176.870 -0.082 0.000 1.120 50 L CA 2.195 57.011 54.840 -0.041 0.000 0.799 50 L CB -0.045 42.029 42.059 0.025 0.000 0.925 50 L HN -0.246 7.994 8.230 0.016 0.000 0.446 51 Q N -3.975 115.765 119.800 -0.099 0.000 2.245 51 Q HA -0.153 nan 4.340 nan 0.000 0.201 51 Q C 1.886 177.782 176.000 -0.174 0.000 0.955 51 Q CA 2.287 58.025 55.803 -0.108 0.000 0.870 51 Q CB 0.621 29.321 28.738 -0.063 0.000 0.945 51 Q HN -0.032 8.193 8.270 -0.076 0.000 0.461 52 T N -4.229 110.149 114.554 -0.293 0.000 3.009 52 T HA -0.009 nan 4.350 nan 0.000 0.258 52 T C 0.860 175.456 174.700 -0.174 0.000 1.063 52 T CA 0.680 62.604 62.100 -0.294 0.000 1.139 52 T CB 0.519 69.097 68.868 -0.483 0.000 0.890 52 T HN -0.338 7.669 8.240 -0.388 0.000 0.471 53 L N 3.762 124.896 121.223 -0.147 0.000 2.499 53 L HA -0.008 nan 4.340 nan 0.000 0.273 53 L C 0.397 177.215 176.870 -0.085 0.000 1.195 53 L CA 0.556 55.337 54.840 -0.098 0.000 0.882 53 L CB 1.260 43.270 42.059 -0.081 0.000 1.133 53 L HN -0.266 7.865 8.230 -0.165 0.000 0.483 54 G N 5.786 114.545 108.800 -0.069 0.000 2.563 54 G HA2 -0.053 nan 3.960 nan 0.000 0.295 54 G HA3 -0.053 nan 3.960 nan 0.000 0.295 54 G C -0.638 174.225 174.900 -0.062 0.000 0.874 54 G CA 0.034 45.100 45.100 -0.057 0.000 1.642 54 G HN 0.271 8.523 8.290 -0.063 0.000 0.483 55 L N 7.168 128.349 121.223 -0.071 0.000 2.494 55 L HA 0.171 nan 4.340 nan 0.000 0.251 55 L C -1.409 175.425 176.870 -0.060 0.000 1.119 55 L CA -1.006 53.781 54.840 -0.088 0.000 1.026 55 L CB -0.597 41.378 42.059 -0.140 0.000 1.370 55 L HN -0.422 7.737 8.230 -0.071 0.029 0.426 56 T N 0.967 115.493 114.554 -0.046 0.000 2.838 56 T HA 0.404 nan 4.350 nan 0.000 0.292 56 T C -1.446 173.237 174.700 -0.028 0.000 1.113 56 T CA -2.055 60.028 62.100 -0.029 0.000 1.008 56 T CB 2.693 71.546 68.868 -0.025 0.000 1.259 56 T HN -0.513 7.697 8.240 -0.050 0.000 0.520 57 Q N 3.146 122.933 119.800 -0.022 0.000 2.549 57 Q HA -0.534 nan 4.340 nan 0.000 0.347 57 Q C 1.262 177.249 176.000 -0.021 0.000 1.081 57 Q CA 1.776 57.567 55.803 -0.020 0.000 1.093 57 Q CB -0.075 28.653 28.738 -0.017 0.000 1.067 57 Q HN -0.150 8.108 8.270 -0.019 0.000 0.398 58 G N 6.906 115.694 108.800 -0.020 0.000 4.257 58 G HA2 -0.418 nan 3.960 nan 0.000 0.270 58 G HA3 -0.418 nan 3.960 nan 0.000 0.270 58 G C -1.258 173.629 174.900 -0.023 0.000 1.717 58 G CA -0.253 44.835 45.100 -0.019 0.000 1.170 58 G HN 0.835 9.114 8.290 -0.019 0.000 0.642 59 T N 5.232 119.771 114.554 -0.025 0.000 0.588 59 T HA -0.516 nan 4.350 nan 0.000 0.770 59 T C -0.131 174.552 174.700 -0.029 0.000 0.992 59 T CA 1.534 63.616 62.100 -0.030 0.000 4.052 59 T CB -0.544 68.301 68.868 -0.038 0.000 2.288 59 T HN -0.179 8.046 8.240 -0.024 0.000 0.397 60 V N 6.724 126.622 119.914 -0.026 0.000 2.339 60 V HA 0.240 nan 4.120 nan 0.000 0.261 60 V C -1.236 174.843 176.094 -0.025 0.000 1.058 60 V CA -0.068 62.217 62.300 -0.024 0.000 0.897 60 V CB -0.422 31.388 31.823 -0.021 0.000 1.052 60 V HN 0.533 9.125 8.190 -0.025 -0.418 0.480 61 V N 10.045 129.943 119.914 -0.026 0.000 2.313 61 V HA 0.555 nan 4.120 nan 0.000 0.278 61 V C -1.271 174.817 176.094 -0.010 0.000 1.017 61 V CA -2.029 60.256 62.300 -0.026 0.000 0.823 61 V CB 2.714 34.508 31.823 -0.047 0.000 1.010 61 V HN 1.071 9.141 8.190 -0.025 0.105 0.443 62 T N 12.570 127.120 114.554 -0.007 0.000 2.737 62 T HA 0.328 nan 4.350 nan 0.000 0.296 62 T C -0.425 174.289 174.700 0.023 0.000 0.922 62 T CA -0.016 62.081 62.100 -0.004 0.000 1.079 62 T CB -0.622 68.237 68.868 -0.014 0.000 0.892 62 T HN 0.318 8.551 8.240 -0.012 0.000 0.514 63 I N 8.944 129.537 120.570 0.038 0.000 2.281 63 I HA 0.236 nan 4.170 nan 0.000 0.293 63 I C -1.500 174.642 176.117 0.041 0.000 1.085 63 I CA -0.141 61.209 61.300 0.082 0.000 1.257 63 I CB -0.278 37.805 38.000 0.138 0.000 1.430 63 I HN 0.864 9.086 8.210 0.021 0.000 0.489 64 S N 8.170 123.896 115.700 0.044 0.000 2.530 64 S HA 0.602 nan 4.470 nan 0.000 0.322 64 S C -2.340 172.285 174.600 0.042 0.000 1.085 64 S CA -1.637 56.580 58.200 0.029 0.000 1.096 64 S CB 1.590 64.802 63.200 0.019 0.000 0.988 64 S HN 0.761 9.108 8.310 0.061 0.000 0.466 65 A N 6.560 129.410 122.820 0.050 0.000 2.330 65 A HA 0.727 nan 4.320 nan 0.000 0.313 65 A C -2.904 174.711 177.584 0.050 0.000 1.124 65 A CA -1.636 50.423 52.037 0.037 0.000 0.774 65 A CB 2.485 21.481 19.000 -0.008 0.000 1.198 65 A HN 1.030 9.223 8.150 0.071 0.000 0.465 66 E N 2.302 122.525 120.200 0.039 0.000 2.218 66 E HA 0.541 nan 4.350 nan 0.000 0.263 66 E C -0.966 175.652 176.600 0.030 0.000 0.879 66 E CA -2.100 54.322 56.400 0.037 0.000 0.762 66 E CB 1.953 31.675 29.700 0.036 0.000 1.166 66 E HN -0.265 8.117 8.360 0.037 0.000 0.415 67 G N 3.757 112.571 108.800 0.023 0.000 2.352 67 G HA2 -0.159 nan 3.960 nan 0.000 0.283 67 G HA3 -0.159 nan 3.960 nan 0.000 0.283 67 G C -0.637 174.269 174.900 0.011 0.000 1.308 67 G CA 0.207 45.320 45.100 0.021 0.000 0.892 67 G HN -0.178 8.125 8.290 0.022 0.000 0.504 68 E N 0.883 121.092 120.200 0.014 0.000 2.097 68 E HA -0.326 nan 4.350 nan 0.000 0.196 68 E C 0.417 177.012 176.600 -0.008 0.000 1.000 68 E CA 2.884 59.287 56.400 0.005 0.000 0.804 68 E CB 0.184 29.892 29.700 0.014 0.000 0.740 68 E HN 0.518 8.891 8.360 0.021 0.000 0.454 69 D N -4.403 115.998 120.400 0.000 0.000 2.755 69 D HA 0.267 nan 4.640 nan 0.000 0.257 69 D C 0.269 176.502 176.300 -0.112 0.000 1.291 69 D CA -1.842 52.140 54.000 -0.029 0.000 0.836 69 D CB -0.933 39.910 40.800 0.070 0.000 1.059 69 D HN -0.706 7.679 8.370 0.025 0.000 0.486 70 E N 0.477 120.623 120.200 -0.091 0.000 2.048 70 E HA -0.609 nan 4.350 nan 0.000 0.202 70 E C 1.601 178.110 176.600 -0.153 0.000 1.021 70 E CA 3.648 60.002 56.400 -0.078 0.000 0.825 70 E CB -1.134 28.567 29.700 0.002 0.000 0.756 70 E HN -0.599 7.666 8.360 -0.055 0.062 0.454 71 Q N -0.676 118.915 119.800 -0.349 0.000 2.030 71 Q HA -0.346 nan 4.340 nan 0.000 0.204 71 Q C 2.305 178.092 176.000 -0.354 0.000 0.986 71 Q CA 3.107 58.527 55.803 -0.637 0.000 0.843 71 Q CB -0.870 27.407 28.738 -0.767 0.000 0.904 71 Q HN 0.323 8.392 8.270 -0.334 0.000 0.420 72 K N 0.042 120.265 120.400 -0.294 0.000 2.063 72 K HA -0.341 nan 4.320 nan 0.000 0.208 72 K C 2.064 178.351 176.600 -0.522 0.000 1.048 72 K CA 2.694 58.826 56.287 -0.258 0.000 0.928 72 K CB -0.309 32.109 32.500 -0.137 0.000 0.713 72 K HN -0.347 7.743 8.250 -0.266 0.000 0.442 73 A N -1.045 121.292 122.820 -0.804 0.000 1.845 73 A HA -0.245 nan 4.320 nan 0.000 0.215 73 A C 2.096 179.340 177.584 -0.566 0.000 1.195 73 A CA 3.161 54.437 52.037 -1.269 0.000 0.616 73 A CB -0.626 17.864 19.000 -0.850 0.000 0.832 73 A HN 0.019 7.828 8.150 -0.569 0.000 0.443 74 V N -0.525 119.249 119.914 -0.234 0.000 2.332 74 V HA -0.543 nan 4.120 nan 0.000 0.248 74 V C 1.822 177.928 176.094 0.020 0.000 1.055 74 V CA 4.615 66.907 62.300 -0.014 0.000 1.038 74 V CB -1.170 30.783 31.823 0.216 0.000 0.651 74 V HN -0.351 7.725 8.190 -0.190 0.000 0.450 75 E N -0.334 119.876 120.200 0.017 0.000 2.035 75 E HA -0.546 nan 4.350 nan 0.000 0.204 75 E C 1.815 178.459 176.600 0.073 0.000 1.025 75 E CA 3.724 60.156 56.400 0.052 0.000 0.835 75 E CB -0.168 29.539 29.700 0.012 0.000 0.764 75 E HN 0.110 8.446 8.360 -0.041 0.000 0.457 76 H N -0.328 118.709 119.070 -0.055 0.000 2.389 76 H HA -0.154 nan 4.556 nan 0.000 0.299 76 H C 2.575 177.889 175.328 -0.023 0.000 1.081 76 H CA 3.125 59.168 56.048 -0.008 0.000 1.345 76 H CB 0.175 29.972 29.762 0.059 0.000 1.393 76 H HN -0.750 7.584 8.280 0.090 0.000 0.520 77 L N -1.443 119.771 121.223 -0.015 0.000 2.141 77 L HA -0.350 nan 4.340 nan 0.000 0.209 77 L C 1.906 178.807 176.870 0.051 0.000 1.094 77 L CA 3.139 57.892 54.840 -0.145 0.000 0.763 77 L CB -0.198 41.669 42.059 -0.319 0.000 0.908 77 L HN 0.022 8.227 8.230 -0.043 0.000 0.437 78 V N -0.021 119.934 119.914 0.068 0.000 2.407 78 V HA -0.562 nan 4.120 nan 0.000 0.248 78 V C 1.996 178.135 176.094 0.075 0.000 1.055 78 V CA 4.777 67.135 62.300 0.097 0.000 1.049 78 V CB -1.306 30.559 31.823 0.069 0.000 0.662 78 V HN 0.502 8.717 8.190 0.042 0.000 0.455 79 K N -0.480 119.933 120.400 0.022 0.000 2.009 79 K HA -0.398 nan 4.320 nan 0.000 0.210 79 K C 2.247 178.848 176.600 0.000 0.000 1.049 79 K CA 3.457 59.735 56.287 -0.015 0.000 0.929 79 K CB -0.471 31.977 32.500 -0.087 0.000 0.714 79 K HN -0.817 7.438 8.250 0.008 0.000 0.440 80 L N -1.109 120.112 121.223 -0.003 0.000 2.013 80 L HA -0.394 nan 4.340 nan 0.000 0.212 80 L C 2.161 179.167 176.870 0.226 0.000 1.073 80 L CA 3.441 58.346 54.840 0.109 0.000 0.753 80 L CB -0.245 41.889 42.059 0.125 0.000 0.890 80 L HN -0.389 7.786 8.230 -0.092 0.000 0.432 81 M N -0.374 119.416 119.600 0.317 0.000 2.080 81 M HA -0.401 nan 4.480 nan 0.000 0.260 81 M C 1.627 177.955 176.300 0.047 0.000 1.068 81 M CA 2.404 57.784 55.300 0.132 0.000 1.109 81 M CB -0.390 32.294 32.600 0.141 0.000 1.342 81 M HN -0.115 8.436 8.290 0.435 0.000 0.405 82 A N -1.841 121.011 122.820 0.053 0.000 1.969 82 A HA -0.216 nan 4.320 nan 0.000 0.218 82 A C 1.640 179.235 177.584 0.019 0.000 1.169 82 A CA 2.171 54.224 52.037 0.026 0.000 0.635 82 A CB 0.010 19.025 19.000 0.025 0.000 0.810 82 A HN -0.122 8.072 8.150 0.073 0.000 0.445 83 E N -3.984 116.229 120.200 0.022 0.000 2.307 83 E HA -0.021 nan 4.350 nan 0.000 0.195 83 E C 0.592 177.202 176.600 0.017 0.000 0.975 83 E CA -0.013 56.396 56.400 0.015 0.000 0.878 83 E CB 1.148 30.853 29.700 0.008 0.000 0.845 83 E HN -0.342 8.037 8.360 0.030 0.000 0.488 84 L N -0.148 121.087 121.223 0.020 0.000 2.380 84 L HA -0.037 nan 4.340 nan 0.000 0.273 84 L C -0.360 176.512 176.870 0.003 0.000 1.138 84 L CA 0.758 55.603 54.840 0.008 0.000 0.832 84 L CB 0.591 42.654 42.059 0.006 0.000 1.124 84 L HN -0.524 7.725 8.230 0.032 0.000 0.454 85 E N 0.000 120.210 120.200 0.017 0.000 2.725 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E CA 0.000 56.444 56.400 0.073 0.000 0.976 85 E CB 0.000 29.740 29.700 0.067 0.000 0.812 85 E HN 0.000 8.368 8.360 0.014 0.000 0.440