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 1ecm_1_A DATA FIRST_RESID 5 DATA SEQUENCE NPLLALREKI SALDEKLLAL LAERRELAVE VGKAKLLSHR PVRDIDRERD DATA SEQUENCE LLERLITLGK AHHLDAHYIT RLFQLIIEDS VLTQQALLQQ H 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.511 175.510 0.001 0.000 1.280 5 N CA 0.000 53.051 53.050 0.001 0.000 0.885 5 N CB 0.000 38.487 38.487 0.001 0.000 1.341 6 P HA -0.109 nan 4.420 nan 0.000 0.211 6 P C 1.718 179.019 177.300 0.002 0.000 1.179 6 P CA 0.656 63.758 63.100 0.002 0.000 0.910 6 P CB 0.444 32.145 31.700 0.002 0.000 0.785 7 L N -0.595 120.628 121.223 0.001 0.000 2.043 7 L HA -0.158 4.182 4.340 0.001 0.000 0.212 7 L C 2.756 179.626 176.870 0.001 0.000 1.075 7 L CA 1.628 56.469 54.840 0.001 0.000 0.752 7 L CB -1.372 40.687 42.059 0.000 0.000 0.891 7 L HN -0.125 nan 8.230 nan 0.000 0.432 8 L N -1.514 119.709 121.223 0.001 0.000 2.056 8 L HA -0.172 4.168 4.340 0.001 0.000 0.207 8 L C 2.611 179.482 176.870 0.002 0.000 1.078 8 L CA 1.144 55.984 54.840 0.001 0.000 0.749 8 L CB -0.930 41.130 42.059 0.001 0.000 0.901 8 L HN 0.327 nan 8.230 nan 0.000 0.433 9 A N 0.167 122.989 122.820 0.002 0.000 1.933 9 A HA -0.151 4.169 4.320 0.001 0.000 0.218 9 A C 2.251 179.837 177.584 0.003 0.000 1.175 9 A CA 1.365 53.404 52.037 0.003 0.000 0.628 9 A CB -0.577 18.425 19.000 0.003 0.000 0.814 9 A HN 0.362 nan 8.150 nan 0.000 0.444 10 L N -1.394 119.831 121.223 0.003 0.000 2.044 10 L HA -0.131 4.209 4.340 0.001 0.000 0.205 10 L C 2.819 179.692 176.870 0.004 0.000 1.075 10 L CA 1.266 56.108 54.840 0.004 0.000 0.747 10 L CB -0.501 41.560 42.059 0.004 0.000 0.903 10 L HN 0.323 nan 8.230 nan 0.000 0.435 11 R N 0.175 120.676 120.500 0.002 0.000 2.105 11 R HA -0.176 4.164 4.340 0.001 0.000 0.239 11 R C 2.125 178.427 176.300 0.002 0.000 1.135 11 R CA 1.357 57.458 56.100 0.002 0.000 0.967 11 R CB -0.238 30.062 30.300 0.001 0.000 0.861 11 R HN 0.470 nan 8.270 nan 0.000 0.442 12 E N 0.360 120.561 120.200 0.002 0.000 2.150 12 E HA -0.165 4.185 4.350 0.001 0.000 0.193 12 E C 1.783 178.385 176.600 0.003 0.000 0.985 12 E CA 0.932 57.334 56.400 0.002 0.000 0.814 12 E CB 0.095 29.796 29.700 0.002 0.000 0.752 12 E HN 0.303 nan 8.360 nan 0.000 0.466 13 K N 0.488 120.890 120.400 0.004 0.000 2.103 13 K HA -0.045 4.275 4.320 0.001 0.000 0.204 13 K C 2.147 178.750 176.600 0.005 0.000 1.052 13 K CA 0.722 57.012 56.287 0.005 0.000 0.945 13 K CB 0.023 32.527 32.500 0.006 0.000 0.722 13 K HN 0.102 nan 8.250 nan 0.000 0.443 14 I N 0.809 121.382 120.570 0.004 0.000 2.179 14 I HA -0.276 3.895 4.170 0.001 0.000 0.242 14 I C 2.104 178.222 176.117 0.002 0.000 1.088 14 I CA 1.137 62.440 61.300 0.004 0.000 1.357 14 I CB -0.195 37.807 38.000 0.004 0.000 1.051 14 I HN 0.063 nan 8.210 nan 0.000 0.409 15 S N 0.770 116.471 115.700 0.001 0.000 2.399 15 S HA -0.155 4.316 4.470 0.001 0.000 0.231 15 S C 2.177 176.777 174.600 -0.001 0.000 1.022 15 S CA 1.320 59.520 58.200 -0.000 0.000 0.983 15 S CB -0.297 62.903 63.200 -0.000 0.000 0.803 15 S HN 0.551 nan 8.310 nan 0.000 0.480 16 A N 1.149 123.969 122.820 0.000 0.000 1.929 16 A HA 0.113 4.434 4.320 0.001 0.000 0.216 16 A C 2.090 179.674 177.584 -0.000 0.000 1.176 16 A CA 0.894 52.931 52.037 0.000 0.000 0.628 16 A CB -0.594 18.407 19.000 0.002 0.000 0.816 16 A HN 0.465 nan 8.150 nan 0.000 0.444 17 L N -0.483 120.741 121.223 0.001 0.000 2.027 17 L HA -0.180 4.160 4.340 0.001 0.000 0.206 17 L C 1.727 178.595 176.870 -0.003 0.000 1.074 17 L CA 2.023 56.863 54.840 0.000 0.000 0.745 17 L CB -0.400 41.661 42.059 0.003 0.000 0.898 17 L HN 0.278 nan 8.230 nan 0.000 0.433 18 D N -0.106 120.292 120.400 -0.003 0.000 2.182 18 D HA -0.222 4.418 4.640 0.001 0.000 0.201 18 D C 2.044 178.338 176.300 -0.009 0.000 0.986 18 D CA 1.123 55.119 54.000 -0.006 0.000 0.847 18 D CB 0.018 40.816 40.800 -0.005 0.000 0.942 18 D HN 0.497 nan 8.370 nan 0.000 0.467 19 E N 0.267 120.463 120.200 -0.007 0.000 2.106 19 E HA -0.111 4.239 4.350 0.001 0.000 0.192 19 E C 1.847 178.442 176.600 -0.008 0.000 0.984 19 E CA 0.675 57.070 56.400 -0.007 0.000 0.806 19 E CB 0.203 29.900 29.700 -0.005 0.000 0.750 19 E HN 0.229 nan 8.360 nan 0.000 0.458 20 K N 0.278 120.673 120.400 -0.007 0.000 2.103 20 K HA -0.070 4.250 4.320 0.001 0.000 0.204 20 K C 2.189 178.782 176.600 -0.012 0.000 1.052 20 K CA 0.630 56.913 56.287 -0.007 0.000 0.945 20 K CB -0.003 32.494 32.500 -0.004 0.000 0.722 20 K HN 0.116 nan 8.250 nan 0.000 0.443 21 L N 1.034 122.248 121.223 -0.016 0.000 2.042 21 L HA -0.210 4.130 4.340 0.001 0.000 0.210 21 L C 2.314 179.165 176.870 -0.031 0.000 1.076 21 L CA 1.166 55.989 54.840 -0.027 0.000 0.749 21 L CB -0.455 41.584 42.059 -0.034 0.000 0.893 21 L HN 0.203 nan 8.230 nan 0.000 0.432 22 L N -0.564 120.644 121.223 -0.025 0.000 2.042 22 L HA -0.233 4.107 4.340 0.001 0.000 0.210 22 L C 2.877 179.734 176.870 -0.020 0.000 1.076 22 L CA 1.249 56.075 54.840 -0.024 0.000 0.749 22 L CB -0.790 41.258 42.059 -0.018 0.000 0.893 22 L HN 0.275 nan 8.230 nan 0.000 0.432 23 A N 0.212 123.023 122.820 -0.015 0.000 1.902 23 A HA -0.160 4.160 4.320 0.001 0.000 0.217 23 A C 2.230 179.808 177.584 -0.011 0.000 1.181 23 A CA 1.384 53.415 52.037 -0.011 0.000 0.623 23 A CB -0.657 18.339 19.000 -0.007 0.000 0.818 23 A HN 0.369 nan 8.150 nan 0.000 0.443 24 L N -0.722 120.493 121.223 -0.012 0.000 2.141 24 L HA -0.137 4.203 4.340 0.001 0.000 0.209 24 L C 2.458 179.318 176.870 -0.016 0.000 1.094 24 L CA 0.795 55.630 54.840 -0.010 0.000 0.763 24 L CB -0.506 41.549 42.059 -0.007 0.000 0.908 24 L HN 0.365 nan 8.230 nan 0.000 0.437 25 L N -0.513 120.692 121.223 -0.030 0.000 2.109 25 L HA -0.126 4.214 4.340 0.001 0.000 0.207 25 L C 2.831 179.685 176.870 -0.027 0.000 1.086 25 L CA 0.978 55.794 54.840 -0.041 0.000 0.760 25 L CB -0.633 41.392 42.059 -0.056 0.000 0.910 25 L HN 0.214 nan 8.230 nan 0.000 0.437 26 A N -0.327 122.481 122.820 -0.020 0.000 1.897 26 A HA -0.207 4.114 4.320 0.001 0.000 0.215 26 A C 2.269 179.848 177.584 -0.009 0.000 1.181 26 A CA 1.411 53.439 52.037 -0.014 0.000 0.620 26 A CB -0.411 18.582 19.000 -0.012 0.000 0.821 26 A HN 0.408 nan 8.150 nan 0.000 0.443 27 E N -0.285 119.911 120.200 -0.007 0.000 2.077 27 E HA -0.228 4.122 4.350 0.001 0.000 0.193 27 E C 2.263 178.863 176.600 0.000 0.000 0.989 27 E CA 1.090 57.489 56.400 -0.002 0.000 0.800 27 E CB -0.146 29.554 29.700 -0.000 0.000 0.746 27 E HN 0.551 nan 8.360 nan 0.000 0.452 28 R N 0.295 120.795 120.500 0.000 0.000 2.120 28 R HA -0.104 4.236 4.340 0.001 0.000 0.234 28 R C 2.382 178.683 176.300 0.003 0.000 1.123 28 R CA 1.151 57.255 56.100 0.006 0.000 0.975 28 R CB 0.014 30.320 30.300 0.009 0.000 0.866 28 R HN 0.097 nan 8.270 nan 0.000 0.446 29 R N 0.101 120.599 120.500 -0.004 0.000 2.092 29 R HA -0.107 4.233 4.340 0.001 0.000 0.231 29 R C 2.064 178.364 176.300 0.000 0.000 1.119 29 R CA 1.495 57.593 56.100 -0.003 0.000 0.970 29 R CB -0.080 30.216 30.300 -0.007 0.000 0.864 29 R HN 0.380 nan 8.270 nan 0.000 0.440 30 E N 0.654 120.854 120.200 0.000 0.000 2.038 30 E HA -0.203 4.147 4.350 0.001 0.000 0.195 30 E C 2.056 178.657 176.600 0.002 0.000 1.000 30 E CA 1.198 57.599 56.400 0.001 0.000 0.803 30 E CB -0.115 29.585 29.700 0.000 0.000 0.750 30 E HN 0.264 nan 8.360 nan 0.000 0.448 31 L N 0.432 121.656 121.223 0.003 0.000 2.079 31 L HA -0.199 4.141 4.340 0.001 0.000 0.210 31 L C 2.562 179.434 176.870 0.003 0.000 1.081 31 L CA 0.948 55.789 54.840 0.003 0.000 0.752 31 L CB -0.479 41.584 42.059 0.006 0.000 0.896 31 L HN 0.165 nan 8.230 nan 0.000 0.433 32 A N -0.482 122.341 122.820 0.005 0.000 1.972 32 A HA -0.129 4.191 4.320 0.001 0.000 0.219 32 A C 2.348 179.935 177.584 0.004 0.000 1.169 32 A CA 1.557 53.598 52.037 0.005 0.000 0.635 32 A CB -0.675 18.329 19.000 0.007 0.000 0.810 32 A HN 0.199 nan 8.150 nan 0.000 0.446 33 V N 0.179 120.096 119.914 0.004 0.000 2.307 33 V HA -0.201 3.919 4.120 0.001 0.000 0.245 33 V C 2.590 178.684 176.094 -0.000 0.000 1.045 33 V CA 2.071 64.375 62.300 0.007 0.000 1.024 33 V CB -0.635 31.194 31.823 0.009 0.000 0.651 33 V HN 0.520 nan 8.190 nan 0.000 0.449 34 E N 0.184 120.382 120.200 -0.004 0.000 2.038 34 E HA -0.186 4.164 4.350 0.001 0.000 0.195 34 E C 2.285 178.876 176.600 -0.016 0.000 1.000 34 E CA 1.505 57.898 56.400 -0.012 0.000 0.803 34 E CB -0.605 29.090 29.700 -0.009 0.000 0.750 34 E HN 0.474 nan 8.360 nan 0.000 0.448 35 V N 0.963 120.871 119.914 -0.010 0.000 2.688 35 V HA -0.186 3.934 4.120 0.001 0.000 0.256 35 V C 2.311 178.396 176.094 -0.015 0.000 1.084 35 V CA 1.764 64.057 62.300 -0.012 0.000 1.103 35 V CB -0.978 30.842 31.823 -0.005 0.000 0.688 35 V HN 0.319 nan 8.190 nan 0.000 0.480 36 G N -0.129 108.664 108.800 -0.011 0.000 2.403 36 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 36 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 36 G C 1.665 176.547 174.900 -0.029 0.000 1.154 36 G CA 0.573 45.668 45.100 -0.009 0.000 0.784 36 G HN 0.476 nan 8.290 nan 0.000 0.538 37 K N 0.616 120.991 120.400 -0.041 0.000 2.025 37 K HA 0.106 4.426 4.320 0.001 0.000 0.207 37 K C 2.940 179.485 176.600 -0.092 0.000 1.049 37 K CA 0.965 57.205 56.287 -0.078 0.000 0.933 37 K CB -0.226 32.232 32.500 -0.071 0.000 0.714 37 K HN 0.236 nan 8.250 nan 0.000 0.438 38 A N 1.979 124.760 122.820 -0.066 0.000 1.908 38 A HA -0.213 4.107 4.320 0.001 0.000 0.218 38 A C 1.832 179.368 177.584 -0.079 0.000 1.181 38 A CA 1.630 53.628 52.037 -0.065 0.000 0.627 38 A CB -0.326 18.649 19.000 -0.041 0.000 0.818 38 A HN 0.203 nan 8.150 nan 0.000 0.445 39 K N -1.046 119.315 120.400 -0.065 0.000 2.288 39 K HA 0.005 4.326 4.320 0.001 0.000 0.201 39 K C 1.747 178.276 176.600 -0.118 0.000 1.048 39 K CA 0.786 57.037 56.287 -0.059 0.000 0.956 39 K CB -0.217 32.268 32.500 -0.026 0.000 0.746 39 K HN 0.391 nan 8.250 nan 0.000 0.461 40 L N 1.174 122.300 121.223 -0.161 0.000 2.007 40 L HA -0.129 4.212 4.340 0.001 0.000 0.205 40 L C 1.882 178.398 176.870 -0.590 0.000 1.073 40 L CA 1.533 56.214 54.840 -0.265 0.000 0.744 40 L CB -0.326 41.616 42.059 -0.196 0.000 0.898 40 L HN 0.062 nan 8.230 nan 0.000 0.435 41 L N -1.478 119.505 121.223 -0.401 0.000 1.994 41 L HA -0.159 4.181 4.340 0.001 0.000 0.208 41 L C 2.338 179.018 176.870 -0.316 0.000 1.071 41 L CA 1.476 56.090 54.840 -0.377 0.000 0.745 41 L CB -1.118 40.842 42.059 -0.166 0.000 0.892 41 L HN 0.164 nan 8.230 nan 0.000 0.431 42 S N -2.035 113.565 115.700 -0.167 0.000 2.507 42 S HA -0.126 4.345 4.470 0.001 0.000 0.235 42 S C 0.159 174.782 174.600 0.038 0.000 0.988 42 S CA 0.422 58.600 58.200 -0.037 0.000 0.944 42 S CB -0.491 62.694 63.200 -0.026 0.000 0.762 42 S HN 0.500 nan 8.310 nan 0.000 0.526 43 H N 0.653 119.719 119.070 -0.006 0.000 2.748 43 H HA -0.132 4.424 4.556 0.000 0.000 0.322 43 H C 0.178 175.507 175.328 0.000 0.000 1.208 43 H CA 0.440 56.487 56.048 -0.002 0.000 1.151 43 H CB -1.359 28.402 29.762 -0.001 0.000 1.505 43 H HN 0.385 nan 8.280 nan 0.000 0.429 44 R N 1.287 121.821 120.500 0.057 0.000 2.643 44 R HA 0.411 4.751 4.340 0.001 0.000 0.272 44 R C -2.145 174.175 176.300 0.035 0.000 0.995 44 R CA -1.824 54.300 56.100 0.041 0.000 1.032 44 R CB 0.832 31.143 30.300 0.018 0.000 1.126 44 R HN 0.075 nan 8.270 nan 0.000 0.505 45 P HA 0.028 nan 4.420 nan 0.000 0.277 45 P C 0.645 177.955 177.300 0.018 0.000 1.240 45 P CA -0.276 62.839 63.100 0.027 0.000 0.798 45 P CB 1.032 32.746 31.700 0.023 0.000 0.979 46 V N 1.729 121.653 119.914 0.018 0.000 2.237 46 V HA -0.172 3.948 4.120 0.001 0.000 0.245 46 V C 1.589 177.691 176.094 0.012 0.000 1.046 46 V CA 1.689 63.997 62.300 0.013 0.000 1.007 46 V CB -0.905 30.927 31.823 0.015 0.000 0.638 46 V HN 0.596 nan 8.190 nan 0.000 0.445 47 R N 1.175 121.683 120.500 0.013 0.000 2.389 47 R HA 0.191 4.531 4.340 0.001 0.000 0.295 47 R C -0.558 175.748 176.300 0.011 0.000 1.075 47 R CA 0.196 56.303 56.100 0.012 0.000 1.005 47 R CB 0.254 30.561 30.300 0.012 0.000 0.987 47 R HN 0.290 nan 8.270 nan 0.000 0.452 48 D N 4.957 125.363 120.400 0.009 0.000 2.405 48 D HA 0.120 4.760 4.640 0.001 0.000 0.264 48 D C 0.816 177.120 176.300 0.007 0.000 1.240 48 D CA -0.298 53.707 54.000 0.008 0.000 0.893 48 D CB 0.332 41.136 40.800 0.006 0.000 1.198 48 D HN 0.600 nan 8.370 nan 0.000 0.514 49 I N 0.766 121.341 120.570 0.007 0.000 2.423 49 I HA -0.220 3.951 4.170 0.001 0.000 0.254 49 I C 1.428 177.548 176.117 0.004 0.000 1.151 49 I CA 0.794 62.098 61.300 0.007 0.000 1.421 49 I CB 0.129 38.134 38.000 0.008 0.000 1.079 49 I HN 0.262 nan 8.210 nan 0.000 0.431 50 D N 0.700 121.102 120.400 0.003 0.000 2.123 50 D HA -0.171 4.470 4.640 0.001 0.000 0.200 50 D C 2.214 178.513 176.300 -0.003 0.000 0.976 50 D CA 0.988 54.988 54.000 0.000 0.000 0.831 50 D CB -0.121 40.679 40.800 0.001 0.000 0.974 50 D HN 0.209 nan 8.370 nan 0.000 0.469 51 R N 1.802 122.301 120.500 -0.002 0.000 2.081 51 R HA -0.102 4.239 4.340 0.001 0.000 0.235 51 R C 1.772 178.067 176.300 -0.007 0.000 1.131 51 R CA 1.406 57.503 56.100 -0.005 0.000 0.960 51 R CB -0.426 29.872 30.300 -0.002 0.000 0.856 51 R HN 0.153 nan 8.270 nan 0.000 0.436 52 E N -0.099 120.101 120.200 -0.002 0.000 2.153 52 E HA -0.175 4.175 4.350 0.001 0.000 0.194 52 E C 2.141 178.736 176.600 -0.008 0.000 0.988 52 E CA 1.255 57.655 56.400 -0.001 0.000 0.811 52 E CB -0.095 29.610 29.700 0.009 0.000 0.746 52 E HN 0.377 nan 8.360 nan 0.000 0.466 53 R N 0.756 121.252 120.500 -0.007 0.000 2.075 53 R HA -0.102 4.239 4.340 0.001 0.000 0.232 53 R C 1.776 178.064 176.300 -0.020 0.000 1.126 53 R CA 1.382 57.476 56.100 -0.010 0.000 0.963 53 R CB -0.054 30.244 30.300 -0.005 0.000 0.858 53 R HN 0.151 nan 8.270 nan 0.000 0.435 54 D N 0.879 121.266 120.400 -0.021 0.000 2.183 54 D HA -0.132 4.509 4.640 0.001 0.000 0.203 54 D C 1.893 178.166 176.300 -0.045 0.000 0.969 54 D CA 0.653 54.636 54.000 -0.028 0.000 0.842 54 D CB -0.117 40.670 40.800 -0.023 0.000 0.957 54 D HN 0.181 nan 8.370 nan 0.000 0.484 55 L N 0.240 121.434 121.223 -0.049 0.000 2.027 55 L HA -0.108 4.232 4.340 0.001 0.000 0.206 55 L C 2.250 179.047 176.870 -0.122 0.000 1.074 55 L CA 0.958 55.752 54.840 -0.077 0.000 0.745 55 L CB -0.167 41.858 42.059 -0.055 0.000 0.898 55 L HN -0.025 nan 8.230 nan 0.000 0.433 56 L N -0.077 121.088 121.223 -0.096 0.000 2.056 56 L HA -0.216 4.124 4.340 0.001 0.000 0.207 56 L C 2.582 179.393 176.870 -0.099 0.000 1.078 56 L CA 1.470 56.243 54.840 -0.112 0.000 0.749 56 L CB -0.388 41.640 42.059 -0.052 0.000 0.901 56 L HN 0.330 nan 8.230 nan 0.000 0.433 57 E N -0.429 119.732 120.200 -0.064 0.000 2.085 57 E HA -0.285 4.065 4.350 0.001 0.000 0.194 57 E C 2.255 178.818 176.600 -0.062 0.000 0.994 57 E CA 1.115 57.486 56.400 -0.048 0.000 0.801 57 E CB -0.076 29.605 29.700 -0.031 0.000 0.743 57 E HN 0.302 nan 8.360 nan 0.000 0.453 58 R N 0.845 121.299 120.500 -0.076 0.000 2.081 58 R HA -0.142 4.198 4.340 0.001 0.000 0.235 58 R C 2.289 178.526 176.300 -0.104 0.000 1.131 58 R CA 1.063 57.116 56.100 -0.079 0.000 0.960 58 R CB -0.179 30.074 30.300 -0.078 0.000 0.856 58 R HN 0.164 nan 8.270 nan 0.000 0.436 59 L N 0.412 121.534 121.223 -0.169 0.000 2.093 59 L HA -0.145 4.195 4.340 0.001 0.000 0.208 59 L C 2.444 179.231 176.870 -0.138 0.000 1.085 59 L CA 1.052 55.755 54.840 -0.229 0.000 0.755 59 L CB -0.289 41.476 42.059 -0.490 0.000 0.904 59 L HN 0.260 nan 8.230 nan 0.000 0.435 60 I N -0.648 119.861 120.570 -0.102 0.000 2.286 60 I HA -0.260 3.910 4.170 0.001 0.000 0.248 60 I C 2.468 178.574 176.117 -0.019 0.000 1.115 60 I CA 1.333 62.609 61.300 -0.039 0.000 1.392 60 I CB -0.420 37.568 38.000 -0.020 0.000 1.065 60 I HN 0.259 nan 8.210 nan 0.000 0.418 61 T N 1.288 115.823 114.554 -0.032 0.000 2.701 61 T HA -0.101 4.250 4.350 0.001 0.000 0.263 61 T C 1.955 176.636 174.700 -0.032 0.000 1.040 61 T CA 1.223 63.307 62.100 -0.027 0.000 1.147 61 T CB -0.323 68.525 68.868 -0.033 0.000 0.865 61 T HN 0.219 nan 8.240 nan 0.000 0.426 62 L N 0.718 121.919 121.223 -0.036 0.000 2.079 62 L HA -0.029 4.311 4.340 0.001 0.000 0.210 62 L C 2.952 179.837 176.870 0.024 0.000 1.081 62 L CA 1.297 56.121 54.840 -0.026 0.000 0.752 62 L CB -0.883 41.171 42.059 -0.008 0.000 0.896 62 L HN 0.364 nan 8.230 nan 0.000 0.433 63 G N 0.856 109.688 108.800 0.053 0.000 2.422 63 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 63 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 63 G C 1.604 176.550 174.900 0.078 0.000 1.140 63 G CA 0.847 46.016 45.100 0.115 0.000 0.775 63 G HN 0.536 nan 8.290 nan 0.000 0.545 64 K N 0.513 120.928 120.400 0.024 0.000 2.147 64 K HA 0.222 4.543 4.320 0.001 0.000 0.205 64 K C 2.523 179.059 176.600 -0.107 0.000 1.049 64 K CA 1.268 57.566 56.287 0.017 0.000 0.936 64 K CB -0.396 32.119 32.500 0.025 0.000 0.722 64 K HN 0.146 nan 8.250 nan 0.000 0.446 65 A N 1.760 124.474 122.820 -0.177 0.000 1.972 65 A HA -0.141 4.179 4.320 0.001 0.000 0.219 65 A C 1.585 178.858 177.584 -0.518 0.000 1.169 65 A CA 1.176 53.011 52.037 -0.337 0.000 0.635 65 A CB -0.684 18.120 19.000 -0.327 0.000 0.810 65 A HN 0.415 nan 8.150 nan 0.000 0.446 66 H N -2.071 116.848 119.070 -0.252 0.000 2.548 66 H HA 0.056 4.613 4.556 0.001 0.000 0.265 66 H C -0.125 175.126 175.328 -0.128 0.000 0.969 66 H CA 0.857 56.799 56.048 -0.176 0.000 1.155 66 H CB 0.163 29.901 29.762 -0.041 0.000 1.394 66 H HN 0.661 nan 8.280 nan 0.000 0.570 67 H N -1.311 117.847 119.070 0.146 0.000 2.941 67 H HA -0.130 4.427 4.556 0.000 0.000 0.279 67 H C -0.157 175.245 175.328 0.124 0.000 1.247 67 H CA 0.303 56.415 56.048 0.106 0.000 1.129 67 H CB -2.111 27.699 29.762 0.079 0.000 1.313 67 H HN 0.274 nan 8.280 nan 0.000 0.384 68 L N 2.511 123.866 121.223 0.220 0.000 2.282 68 L HA 0.227 4.567 4.340 0.001 0.000 0.288 68 L C 0.920 177.911 176.870 0.202 0.000 1.033 68 L CA -0.659 54.319 54.840 0.231 0.000 0.807 68 L CB 1.292 43.484 42.059 0.221 0.000 1.209 68 L HN 0.141 nan 8.230 nan 0.000 0.423 69 D N 2.643 123.173 120.400 0.217 0.000 2.329 69 D HA 0.119 4.759 4.640 0.001 0.000 0.246 69 D C 0.823 177.236 176.300 0.188 0.000 1.111 69 D CA -0.386 53.724 54.000 0.184 0.000 0.941 69 D CB 1.879 42.783 40.800 0.174 0.000 1.169 69 D HN 0.525 nan 8.370 nan 0.000 0.441 70 A N 1.264 124.172 122.820 0.147 0.000 1.978 70 A HA -0.278 4.042 4.320 0.001 0.000 0.220 70 A C 2.036 179.718 177.584 0.163 0.000 1.170 70 A CA 1.997 54.108 52.037 0.123 0.000 0.636 70 A CB -1.094 17.963 19.000 0.095 0.000 0.810 70 A HN 0.838 nan 8.150 nan 0.000 0.448 71 H N -2.053 117.084 119.070 0.110 0.000 2.293 71 H HA -0.185 4.371 4.556 0.001 0.000 0.300 71 H C 1.864 177.296 175.328 0.173 0.000 1.082 71 H CA 2.237 58.355 56.048 0.116 0.000 1.308 71 H CB -0.485 29.337 29.762 0.101 0.000 1.375 71 H HN 0.516 nan 8.280 nan 0.000 0.495 72 Y N 0.619 120.910 120.300 -0.015 0.000 2.181 72 Y HA -0.133 4.418 4.550 0.000 0.000 0.288 72 Y C 2.281 178.177 175.900 -0.007 0.000 1.146 72 Y CA 1.717 59.782 58.100 -0.058 0.000 1.164 72 Y CB -0.670 37.810 38.460 0.033 0.000 0.982 72 Y HN 0.287 nan 8.280 nan 0.000 0.515 73 I N -0.702 119.856 120.570 -0.020 0.000 2.226 73 I HA -0.328 3.842 4.170 0.001 0.000 0.245 73 I C 2.203 178.351 176.117 0.051 0.000 1.100 73 I CA 1.791 63.072 61.300 -0.031 0.000 1.374 73 I CB -0.739 37.271 38.000 0.017 0.000 1.057 73 I HN 0.180 nan 8.210 nan 0.000 0.413 74 T N 0.482 115.045 114.554 0.016 0.000 2.674 74 T HA -0.170 4.180 4.350 0.001 0.000 0.265 74 T C 2.055 176.751 174.700 -0.008 0.000 1.039 74 T CA 1.274 63.386 62.100 0.020 0.000 1.150 74 T CB -0.269 68.612 68.868 0.022 0.000 0.864 74 T HN 0.281 nan 8.240 nan 0.000 0.427 75 R N 0.136 120.578 120.500 -0.097 0.000 2.083 75 R HA -0.035 4.306 4.340 0.001 0.000 0.237 75 R C 2.417 178.663 176.300 -0.091 0.000 1.137 75 R CA 1.083 57.117 56.100 -0.108 0.000 0.951 75 R CB -0.625 29.564 30.300 -0.185 0.000 0.851 75 R HN 0.219 nan 8.270 nan 0.000 0.434 76 L N -0.174 120.960 121.223 -0.148 0.000 2.027 76 L HA -0.086 4.254 4.340 0.001 0.000 0.206 76 L C 1.821 178.527 176.870 -0.274 0.000 1.074 76 L CA 1.694 56.382 54.840 -0.253 0.000 0.745 76 L CB -0.391 41.386 42.059 -0.469 0.000 0.898 76 L HN 0.008 nan 8.230 nan 0.000 0.433 77 F N -0.717 119.146 119.950 -0.145 0.000 2.325 77 F HA -0.110 4.418 4.527 0.001 0.000 0.299 77 F C 2.542 178.301 175.800 -0.068 0.000 1.090 77 F CA 0.910 58.850 58.000 -0.099 0.000 1.392 77 F CB -0.311 38.633 39.000 -0.094 0.000 1.053 77 F HN 0.173 nan 8.300 nan 0.000 0.521 78 Q N -0.001 119.845 119.800 0.077 0.000 2.167 78 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 78 Q C 2.346 178.347 176.000 0.001 0.000 0.970 78 Q CA 1.023 56.849 55.803 0.037 0.000 0.855 78 Q CB -0.172 28.578 28.738 0.019 0.000 0.911 78 Q HN 0.481 nan 8.270 nan 0.000 0.438 79 L N 0.293 121.493 121.223 -0.037 0.000 2.072 79 L HA -0.147 4.193 4.340 0.001 0.000 0.205 79 L C 2.033 178.865 176.870 -0.063 0.000 1.079 79 L CA 0.936 55.744 54.840 -0.054 0.000 0.752 79 L CB -0.044 41.968 42.059 -0.078 0.000 0.906 79 L HN 0.274 nan 8.230 nan 0.000 0.436 80 I N -0.196 120.313 120.570 -0.101 0.000 2.315 80 I HA -0.332 3.838 4.170 0.001 0.000 0.248 80 I C 2.350 178.454 176.117 -0.021 0.000 1.117 80 I CA 1.353 62.594 61.300 -0.099 0.000 1.404 80 I CB -0.140 37.735 38.000 -0.208 0.000 1.071 80 I HN 0.234 nan 8.210 nan 0.000 0.419 81 I N 0.507 121.087 120.570 0.017 0.000 2.286 81 I HA -0.254 3.916 4.170 0.001 0.000 0.245 81 I C 2.638 178.763 176.117 0.013 0.000 1.104 81 I CA 1.206 62.526 61.300 0.033 0.000 1.397 81 I CB -0.342 37.691 38.000 0.054 0.000 1.072 81 I HN 0.288 nan 8.210 nan 0.000 0.417 82 E N 1.336 121.539 120.200 0.004 0.000 2.058 82 E HA -0.345 4.005 4.350 0.001 0.000 0.194 82 E C 1.730 178.328 176.600 -0.005 0.000 0.997 82 E CA 2.201 58.601 56.400 -0.001 0.000 0.801 82 E CB -0.083 29.613 29.700 -0.006 0.000 0.746 82 E HN 0.461 nan 8.360 nan 0.000 0.450 83 D N -0.444 119.949 120.400 -0.013 0.000 2.144 83 D HA -0.138 4.503 4.640 0.001 0.000 0.199 83 D C 2.020 178.315 176.300 -0.008 0.000 0.984 83 D CA 1.393 55.384 54.000 -0.015 0.000 0.834 83 D CB -0.196 40.589 40.800 -0.026 0.000 0.955 83 D HN 0.107 nan 8.370 nan 0.000 0.465 84 S N -1.247 114.451 115.700 -0.003 0.000 2.382 84 S HA -0.109 4.362 4.470 0.001 0.000 0.228 84 S C 1.971 176.574 174.600 0.006 0.000 1.027 84 S CA 1.127 59.329 58.200 0.004 0.000 0.991 84 S CB -0.299 62.908 63.200 0.012 0.000 0.823 84 S HN 0.199 nan 8.310 nan 0.000 0.469 85 V N 1.925 121.843 119.914 0.007 0.000 2.453 85 V HA -0.069 4.051 4.120 0.001 0.000 0.247 85 V C 2.341 178.439 176.094 0.007 0.000 1.048 85 V CA 1.432 63.737 62.300 0.008 0.000 1.049 85 V CB -0.593 31.235 31.823 0.009 0.000 0.672 85 V HN 0.458 nan 8.190 nan 0.000 0.457 86 L N -0.276 120.949 121.223 0.003 0.000 2.046 86 L HA -0.198 4.143 4.340 0.001 0.000 0.208 86 L C 2.648 179.519 176.870 0.003 0.000 1.077 86 L CA 2.042 56.883 54.840 0.002 0.000 0.747 86 L CB -0.930 41.127 42.059 -0.002 0.000 0.896 86 L HN 0.363 nan 8.230 nan 0.000 0.432 87 T N -1.004 113.551 114.554 0.002 0.000 2.720 87 T HA -0.248 4.102 4.350 0.001 0.000 0.268 87 T C 1.883 176.590 174.700 0.010 0.000 1.037 87 T CA 1.390 63.492 62.100 0.004 0.000 1.144 87 T CB -0.153 68.716 68.868 0.002 0.000 0.864 87 T HN 0.392 nan 8.240 nan 0.000 0.444 88 Q N 0.510 120.316 119.800 0.011 0.000 2.083 88 Q HA -0.037 4.303 4.340 0.001 0.000 0.198 88 Q C 2.518 178.531 176.000 0.021 0.000 0.969 88 Q CA 1.019 56.832 55.803 0.016 0.000 0.838 88 Q CB -0.133 28.612 28.738 0.013 0.000 0.900 88 Q HN 0.561 nan 8.270 nan 0.000 0.436 89 Q N -0.187 119.623 119.800 0.016 0.000 2.291 89 Q HA -0.110 4.230 4.340 0.001 0.000 0.206 89 Q C 1.875 177.884 176.000 0.015 0.000 0.976 89 Q CA 1.045 56.858 55.803 0.017 0.000 0.875 89 Q CB -0.009 28.736 28.738 0.012 0.000 0.927 89 Q HN 0.358 nan 8.270 nan 0.000 0.450 90 A N 0.373 123.200 122.820 0.011 0.000 1.898 90 A HA -0.129 4.191 4.320 0.001 0.000 0.214 90 A C 1.938 179.525 177.584 0.005 0.000 1.183 90 A CA 0.756 52.794 52.037 0.002 0.000 0.622 90 A CB -0.499 18.500 19.000 -0.002 0.000 0.824 90 A HN 0.352 nan 8.150 nan 0.000 0.444 91 L N 0.197 121.439 121.223 0.031 0.000 2.042 91 L HA -0.142 4.198 4.340 0.001 0.000 0.210 91 L C 2.279 179.231 176.870 0.137 0.000 1.076 91 L CA 1.653 56.541 54.840 0.080 0.000 0.749 91 L CB -0.401 41.712 42.059 0.091 0.000 0.893 91 L HN 0.420 nan 8.230 nan 0.000 0.432 92 L N -1.359 119.920 121.223 0.092 0.000 2.056 92 L HA -0.211 4.129 4.340 0.001 0.000 0.207 92 L C 2.371 179.281 176.870 0.067 0.000 1.078 92 L CA 1.256 56.157 54.840 0.102 0.000 0.749 92 L CB -0.825 41.271 42.059 0.062 0.000 0.901 92 L HN 0.360 nan 8.230 nan 0.000 0.433 93 Q N -0.252 119.559 119.800 0.019 0.000 2.541 93 Q HA -0.127 4.213 4.340 0.001 0.000 0.215 93 Q C 1.387 177.348 176.000 -0.064 0.000 0.977 93 Q CA 0.545 56.342 55.803 -0.010 0.000 0.934 93 Q CB 0.120 28.851 28.738 -0.011 0.000 0.988 93 Q HN 0.440 nan 8.270 nan 0.000 0.521 94 Q N -0.667 119.047 119.800 -0.145 0.000 2.247 94 Q HA 0.174 4.514 4.340 0.001 0.000 0.204 94 Q C -0.312 175.313 176.000 -0.625 0.000 0.872 94 Q CA 0.441 56.034 55.803 -0.351 0.000 0.951 94 Q CB 0.613 29.098 28.738 -0.421 0.000 1.099 94 Q HN 0.476 nan 8.270 nan 0.000 0.501 95 H N 0.000 119.074 119.070 0.006 0.000 2.539 95 H HA 0.000 4.556 4.556 0.001 0.000 0.296 95 H CA 0.000 56.054 56.048 0.010 0.000 1.023 95 H CB 0.000 29.765 29.762 0.004 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496