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 2xqu_1_E DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV ALVLLFANPF V 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 0.001 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.704 29.700 0.006 0.000 0.812 3 S N 2.672 118.372 115.700 0.001 0.000 2.594 3 S HA 0.726 5.197 4.470 0.001 0.000 0.296 3 S C -1.274 173.327 174.600 0.001 0.000 1.124 3 S CA -0.197 58.003 58.200 -0.000 0.000 1.011 3 S CB 0.615 63.814 63.200 -0.002 0.000 1.016 3 S HN 0.685 nan 8.310 nan 0.000 0.485 4 N N 2.794 121.495 118.700 0.002 0.000 3.243 4 N HA 0.313 5.053 4.740 0.001 0.000 0.280 4 N C 0.205 175.714 175.510 -0.000 0.000 1.545 4 N CA -0.952 52.098 53.050 0.000 0.000 0.854 4 N CB -0.198 38.290 38.487 0.002 0.000 1.612 4 N HN 0.337 nan 8.380 nan 0.000 0.577 5 L N -0.355 120.865 121.223 -0.005 0.000 2.079 5 L HA -0.026 4.315 4.340 0.001 0.000 0.210 5 L C 1.492 178.362 176.870 -0.001 0.000 1.081 5 L CA 2.240 57.076 54.840 -0.007 0.000 0.752 5 L CB -1.059 40.991 42.059 -0.015 0.000 0.896 5 L HN 0.818 nan 8.230 nan 0.000 0.433 6 T N -1.644 112.912 114.554 0.004 0.000 2.942 6 T HA -0.100 4.251 4.350 0.001 0.000 0.265 6 T C 1.744 176.467 174.700 0.039 0.000 1.062 6 T CA 1.421 63.536 62.100 0.024 0.000 1.139 6 T CB -0.388 68.500 68.868 0.033 0.000 0.883 6 T HN 0.661 nan 8.240 nan 0.000 0.468 7 T N 1.176 115.745 114.554 0.025 0.000 2.777 7 T HA 0.044 4.394 4.350 0.001 0.000 0.266 7 T C 2.304 177.006 174.700 0.004 0.000 1.040 7 T CA 1.031 63.139 62.100 0.013 0.000 1.141 7 T CB -0.596 68.274 68.868 0.004 0.000 0.868 7 T HN 0.296 nan 8.240 nan 0.000 0.444 8 A N 2.103 124.925 122.820 0.003 0.000 1.877 8 A HA 0.312 4.633 4.320 0.001 0.000 0.216 8 A C 2.842 180.428 177.584 0.003 0.000 1.186 8 A CA 1.978 54.015 52.037 -0.001 0.000 0.620 8 A CB -1.446 17.553 19.000 -0.001 0.000 0.822 8 A HN 0.762 nan 8.150 nan 0.000 0.443 9 A N -0.699 122.127 122.820 0.009 0.000 1.933 9 A HA -0.042 4.279 4.320 0.001 0.000 0.218 9 A C 2.415 180.010 177.584 0.019 0.000 1.175 9 A CA 1.987 54.033 52.037 0.014 0.000 0.628 9 A CB -0.767 18.243 19.000 0.017 0.000 0.814 9 A HN 0.447 nan 8.150 nan 0.000 0.444 10 S N -0.409 115.305 115.700 0.023 0.000 2.368 10 S HA -0.149 4.322 4.470 0.001 0.000 0.225 10 S C 2.055 176.651 174.600 -0.008 0.000 1.030 10 S CA 1.619 59.829 58.200 0.017 0.000 0.999 10 S CB -0.659 62.551 63.200 0.017 0.000 0.844 10 S HN 0.850 nan 8.310 nan 0.000 0.459 11 V N 0.274 120.178 119.914 -0.016 0.000 2.453 11 V HA -0.044 4.077 4.120 0.001 0.000 0.247 11 V C 1.969 178.055 176.094 -0.014 0.000 1.048 11 V CA 1.089 63.374 62.300 -0.026 0.000 1.049 11 V CB -0.809 30.996 31.823 -0.030 0.000 0.672 11 V HN 0.314 nan 8.190 nan 0.000 0.457 12 I N 1.615 122.182 120.570 -0.005 0.000 2.179 12 I HA -0.148 4.023 4.170 0.001 0.000 0.242 12 I C 2.993 179.113 176.117 0.004 0.000 1.088 12 I CA 1.991 63.291 61.300 0.000 0.000 1.357 12 I CB -1.693 36.308 38.000 0.003 0.000 1.051 12 I HN 0.420 nan 8.210 nan 0.000 0.409 13 A N 1.006 123.831 122.820 0.008 0.000 1.908 13 A HA -0.168 4.153 4.320 0.001 0.000 0.218 13 A C 2.599 180.190 177.584 0.012 0.000 1.181 13 A CA 2.200 54.245 52.037 0.015 0.000 0.627 13 A CB -0.856 18.158 19.000 0.024 0.000 0.818 13 A HN 0.423 nan 8.150 nan 0.000 0.445 14 A N -0.155 122.667 122.820 0.002 0.000 1.883 14 A HA 0.089 4.410 4.320 0.001 0.000 0.217 14 A C 2.526 180.113 177.584 0.005 0.000 1.186 14 A CA 2.398 54.434 52.037 -0.001 0.000 0.624 14 A CB -1.084 17.902 19.000 -0.023 0.000 0.822 14 A HN 1.134 nan 8.150 nan 0.000 0.444 15 A N -0.476 122.345 122.820 0.001 0.000 1.930 15 A HA 0.005 4.326 4.320 0.001 0.000 0.217 15 A C 2.171 179.761 177.584 0.010 0.000 1.175 15 A CA 1.434 53.474 52.037 0.005 0.000 0.627 15 A CB -0.550 18.451 19.000 0.001 0.000 0.815 15 A HN 0.477 nan 8.150 nan 0.000 0.443 16 L N -0.891 120.339 121.223 0.011 0.000 2.093 16 L HA -0.170 4.171 4.340 0.001 0.000 0.208 16 L C 3.117 179.999 176.870 0.020 0.000 1.085 16 L CA 0.940 55.788 54.840 0.014 0.000 0.755 16 L CB -0.641 41.427 42.059 0.015 0.000 0.904 16 L HN 0.449 nan 8.230 nan 0.000 0.435 17 A N 0.380 123.214 122.820 0.023 0.000 1.865 17 A HA -0.192 4.128 4.320 0.001 0.000 0.217 17 A C 2.288 179.890 177.584 0.030 0.000 1.191 17 A CA 2.341 54.396 52.037 0.031 0.000 0.623 17 A CB -0.934 18.087 19.000 0.035 0.000 0.826 17 A HN 0.321 nan 8.150 nan 0.000 0.444 18 V N -2.174 117.754 119.914 0.024 0.000 2.591 18 V HA 0.132 4.253 4.120 0.001 0.000 0.249 18 V C 2.311 178.414 176.094 0.015 0.000 1.053 18 V CA 1.611 63.923 62.300 0.020 0.000 1.068 18 V CB -1.567 30.267 31.823 0.019 0.000 0.689 18 V HN 0.411 nan 8.190 nan 0.000 0.462 19 G N 0.958 109.767 108.800 0.014 0.000 2.464 19 G HA2 -0.136 3.825 3.960 0.001 0.000 0.214 19 G HA3 -0.136 3.825 3.960 0.001 0.000 0.214 19 G C 1.551 176.459 174.900 0.013 0.000 1.218 19 G CA 1.250 46.357 45.100 0.012 0.000 0.794 19 G HN 0.508 nan 8.290 nan 0.000 0.542 20 I N 1.475 122.054 120.570 0.015 0.000 2.286 20 I HA -0.073 4.098 4.170 0.001 0.000 0.248 20 I C 2.961 179.090 176.117 0.019 0.000 1.115 20 I CA 0.890 62.200 61.300 0.017 0.000 1.392 20 I CB -0.408 37.603 38.000 0.019 0.000 1.065 20 I HN 0.256 nan 8.210 nan 0.000 0.418 21 G N 0.202 109.016 108.800 0.023 0.000 2.535 21 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 21 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 21 G C 1.618 176.526 174.900 0.013 0.000 1.122 21 G CA 1.007 46.122 45.100 0.025 0.000 0.769 21 G HN 0.531 nan 8.290 nan 0.000 0.549 22 S N -0.639 115.067 115.700 0.009 0.000 2.524 22 S HA 0.228 4.699 4.470 0.001 0.000 0.215 22 S C 2.029 176.632 174.600 0.005 0.000 0.986 22 S CA -0.247 57.955 58.200 0.002 0.000 0.911 22 S CB -0.036 63.165 63.200 0.001 0.000 0.805 22 S HN 0.294 nan 8.310 nan 0.000 0.501 23 I N 2.267 122.842 120.570 0.009 0.000 2.133 23 I HA -0.022 4.149 4.170 0.001 0.000 0.238 23 I C 2.913 179.037 176.117 0.010 0.000 1.074 23 I CA 1.437 62.742 61.300 0.009 0.000 1.342 23 I CB -1.052 36.955 38.000 0.011 0.000 1.053 23 I HN 0.476 nan 8.210 nan 0.000 0.404 24 G N 1.386 110.194 108.800 0.014 0.000 2.433 24 G HA2 -0.144 3.817 3.960 0.001 0.000 0.216 24 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 24 G C -0.583 174.325 174.900 0.013 0.000 1.186 24 G CA 0.710 45.819 45.100 0.015 0.000 0.779 24 G HN 0.297 nan 8.290 nan 0.000 0.543 25 P HA -0.034 nan 4.420 nan 0.000 0.216 25 P C 2.138 179.441 177.300 0.004 0.000 1.150 25 P CA 1.696 64.800 63.100 0.007 0.000 0.837 25 P CB -0.408 31.289 31.700 -0.006 0.000 0.786 26 G N -0.182 108.620 108.800 0.002 0.000 2.421 26 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 26 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 26 G C 1.505 176.408 174.900 0.004 0.000 1.171 26 G CA 0.611 45.712 45.100 0.002 0.000 0.775 26 G HN 0.222 nan 8.290 nan 0.000 0.543 27 L N 0.699 121.926 121.223 0.005 0.000 2.056 27 L HA 0.051 4.392 4.340 0.001 0.000 0.207 27 L C 3.167 180.041 176.870 0.006 0.000 1.078 27 L CA 1.002 55.845 54.840 0.005 0.000 0.749 27 L CB -0.541 41.522 42.059 0.006 0.000 0.901 27 L HN 0.331 nan 8.230 nan 0.000 0.433 28 G N -1.117 107.688 108.800 0.008 0.000 2.402 28 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 28 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 28 G C 1.488 176.393 174.900 0.008 0.000 1.162 28 G CA 0.238 45.344 45.100 0.009 0.000 0.777 28 G HN 0.362 nan 8.290 nan 0.000 0.539 29 Q N 0.014 119.820 119.800 0.009 0.000 2.124 29 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 29 Q C 2.820 178.823 176.000 0.006 0.000 0.977 29 Q CA 1.086 56.894 55.803 0.008 0.000 0.850 29 Q CB -0.326 28.415 28.738 0.007 0.000 0.901 29 Q HN 0.467 nan 8.270 nan 0.000 0.429 30 G N 0.639 109.442 108.800 0.004 0.000 2.402 30 G HA2 -0.319 3.642 3.960 0.001 0.000 0.216 30 G HA3 -0.319 3.642 3.960 0.001 0.000 0.216 30 G C 1.354 176.256 174.900 0.003 0.000 1.162 30 G CA 0.920 46.022 45.100 0.003 0.000 0.777 30 G HN 0.235 nan 8.290 nan 0.000 0.539 31 Q N 0.926 120.727 119.800 0.003 0.000 2.050 31 Q HA 0.100 4.441 4.340 0.001 0.000 0.202 31 Q C 2.626 178.627 176.000 0.001 0.000 0.980 31 Q CA 2.181 57.985 55.803 0.001 0.000 0.840 31 Q CB -0.661 28.078 28.738 0.001 0.000 0.898 31 Q HN 0.338 nan 8.270 nan 0.000 0.424 32 A N 0.300 123.121 122.820 0.002 0.000 1.898 32 A HA 0.034 4.355 4.320 0.001 0.000 0.216 32 A C 2.308 179.893 177.584 0.002 0.000 1.181 32 A CA 1.793 53.830 52.037 0.001 0.000 0.620 32 A CB -1.194 17.808 19.000 0.003 0.000 0.819 32 A HN 0.546 nan 8.150 nan 0.000 0.442 33 A N -0.444 122.378 122.820 0.003 0.000 1.930 33 A HA 0.147 4.467 4.320 0.001 0.000 0.217 33 A C 2.393 179.978 177.584 0.002 0.000 1.175 33 A CA 1.858 53.897 52.037 0.003 0.000 0.627 33 A CB -1.347 17.656 19.000 0.004 0.000 0.815 33 A HN 0.705 nan 8.150 nan 0.000 0.443 34 G N -1.044 107.757 108.800 0.001 0.000 2.418 34 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 34 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 34 G C 1.533 176.433 174.900 0.000 0.000 1.158 34 G CA 0.956 46.056 45.100 0.001 0.000 0.771 34 G HN 0.471 nan 8.290 nan 0.000 0.545 35 Q N 0.477 120.276 119.800 -0.001 0.000 2.167 35 Q HA 0.025 4.366 4.340 0.001 0.000 0.202 35 Q C 2.933 178.933 176.000 -0.001 0.000 0.970 35 Q CA 1.253 57.055 55.803 -0.002 0.000 0.855 35 Q CB -0.574 28.162 28.738 -0.003 0.000 0.911 35 Q HN 0.467 nan 8.270 nan 0.000 0.438 36 A N 1.005 123.824 122.820 -0.000 0.000 1.877 36 A HA -0.138 4.182 4.320 0.001 0.000 0.216 36 A C 2.335 179.919 177.584 0.000 0.000 1.186 36 A CA 1.995 54.033 52.037 0.000 0.000 0.620 36 A CB -0.821 18.181 19.000 0.002 0.000 0.822 36 A HN 0.289 nan 8.150 nan 0.000 0.443 37 V N -1.794 118.120 119.914 0.001 0.000 2.548 37 V HA -0.182 3.938 4.120 0.001 0.000 0.249 37 V C 2.144 178.238 176.094 0.000 0.000 1.055 37 V CA 2.267 64.567 62.300 0.001 0.000 1.065 37 V CB -0.982 30.842 31.823 0.001 0.000 0.681 37 V HN 0.673 nan 8.190 nan 0.000 0.462 38 E N 1.667 121.867 120.200 -0.000 0.000 2.110 38 E HA -0.130 4.220 4.350 0.001 0.000 0.193 38 E C 2.189 178.789 176.600 -0.001 0.000 0.988 38 E CA 1.595 57.995 56.400 -0.001 0.000 0.804 38 E CB -0.623 29.076 29.700 -0.001 0.000 0.745 38 E HN 0.652 nan 8.360 nan 0.000 0.458 39 G N 0.996 109.795 108.800 -0.001 0.000 2.408 39 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 39 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 39 G C 1.574 176.474 174.900 -0.001 0.000 1.150 39 G CA 0.660 45.759 45.100 -0.001 0.000 0.776 39 G HN 0.242 nan 8.290 nan 0.000 0.542 40 I N 1.316 121.886 120.570 -0.000 0.000 2.252 40 I HA -0.144 4.026 4.170 0.001 0.000 0.245 40 I C 3.246 179.363 176.117 0.000 0.000 1.102 40 I CA 0.915 62.215 61.300 0.000 0.000 1.385 40 I CB -0.113 37.888 38.000 0.001 0.000 1.064 40 I HN 0.235 nan 8.210 nan 0.000 0.414 41 A N 0.619 123.439 122.820 -0.000 0.000 1.933 41 A HA -0.236 4.085 4.320 0.001 0.000 0.218 41 A C 2.459 180.043 177.584 -0.000 0.000 1.175 41 A CA 1.615 53.652 52.037 -0.000 0.000 0.628 41 A CB -0.595 18.405 19.000 -0.000 0.000 0.814 41 A HN 0.360 nan 8.150 nan 0.000 0.444 42 R N -1.291 119.209 120.500 -0.001 0.000 2.073 42 R HA -0.083 4.258 4.340 0.001 0.000 0.229 42 R C 0.391 176.691 176.300 -0.001 0.000 1.120 42 R CA 1.674 57.773 56.100 -0.001 0.000 0.967 42 R CB 0.015 30.314 30.300 -0.001 0.000 0.862 42 R HN 0.430 nan 8.270 nan 0.000 0.436 43 Q N -0.595 119.205 119.800 -0.001 0.000 3.255 43 Q HA 0.267 4.608 4.340 0.001 0.000 0.231 43 Q C -2.335 173.665 176.000 -0.000 0.000 0.935 43 Q CA -1.735 54.068 55.803 -0.001 0.000 0.714 43 Q CB 1.994 30.732 28.738 -0.001 0.000 1.345 43 Q HN 0.002 nan 8.270 nan 0.000 0.463 44 P HA -0.144 nan 4.420 nan 0.000 0.219 44 P C 0.353 177.654 177.300 0.000 0.000 1.146 44 P CA 1.090 64.190 63.100 0.000 0.000 0.808 44 P CB 0.423 32.123 31.700 0.000 0.000 0.779 45 E N -0.735 119.465 120.200 0.000 0.000 2.333 45 E HA -0.071 4.280 4.350 0.001 0.000 0.198 45 E C 1.501 178.101 176.600 0.000 0.000 1.007 45 E CA 0.665 57.065 56.400 0.000 0.000 0.845 45 E CB -0.253 29.447 29.700 0.000 0.000 0.766 45 E HN 0.180 nan 8.360 nan 0.000 0.507 46 A N 0.836 123.656 122.820 0.000 0.000 2.307 46 A HA -0.028 4.292 4.320 0.001 0.000 0.218 46 A C 1.752 179.337 177.584 0.001 0.000 1.228 46 A CA -0.082 51.955 52.037 0.000 0.000 0.857 46 A CB -0.035 18.965 19.000 -0.000 0.000 0.897 46 A HN 0.139 nan 8.150 nan 0.000 0.495 47 E N 0.825 121.026 120.200 0.001 0.000 2.058 47 E HA -0.206 4.144 4.350 0.001 0.000 0.194 47 E C 1.994 178.596 176.600 0.002 0.000 0.997 47 E CA 1.647 58.048 56.400 0.002 0.000 0.801 47 E CB -0.408 29.293 29.700 0.001 0.000 0.746 47 E HN 0.488 nan 8.360 nan 0.000 0.450 48 G N 1.231 110.033 108.800 0.003 0.000 2.446 48 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 48 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 48 G C 1.675 176.577 174.900 0.004 0.000 1.168 48 G CA 1.128 46.230 45.100 0.003 0.000 0.771 48 G HN 0.261 nan 8.290 nan 0.000 0.551 49 K N -0.168 120.234 120.400 0.003 0.000 2.057 49 K HA 0.076 4.397 4.320 0.001 0.000 0.206 49 K C 2.459 179.061 176.600 0.003 0.000 1.050 49 K CA 0.895 57.184 56.287 0.003 0.000 0.935 49 K CB -0.218 32.283 32.500 0.002 0.000 0.715 49 K HN 0.318 nan 8.250 nan 0.000 0.439 50 I N 0.625 121.197 120.570 0.002 0.000 2.179 50 I HA -0.267 3.903 4.170 0.001 0.000 0.242 50 I C 2.651 178.770 176.117 0.004 0.000 1.088 50 I CA 1.123 62.424 61.300 0.002 0.000 1.357 50 I CB -0.170 37.830 38.000 0.001 0.000 1.051 50 I HN 0.125 nan 8.210 nan 0.000 0.409 51 R N 0.682 121.185 120.500 0.005 0.000 2.091 51 R HA -0.154 4.187 4.340 0.001 0.000 0.238 51 R C 2.323 178.629 176.300 0.011 0.000 1.136 51 R CA 1.645 57.749 56.100 0.007 0.000 0.959 51 R CB -0.526 29.777 30.300 0.006 0.000 0.856 51 R HN 0.467 nan 8.270 nan 0.000 0.437 52 G N -1.138 107.669 108.800 0.011 0.000 2.402 52 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 52 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 52 G C 1.320 176.232 174.900 0.020 0.000 1.162 52 G CA 1.140 46.249 45.100 0.015 0.000 0.777 52 G HN 0.296 nan 8.290 nan 0.000 0.539 53 T N 1.000 115.562 114.554 0.013 0.000 2.821 53 T HA -0.093 4.258 4.350 0.001 0.000 0.267 53 T C 2.244 176.953 174.700 0.015 0.000 1.046 53 T CA 1.118 63.225 62.100 0.011 0.000 1.139 53 T CB -0.182 68.686 68.868 -0.000 0.000 0.871 53 T HN 0.136 nan 8.240 nan 0.000 0.454 54 L N 1.148 122.380 121.223 0.014 0.000 2.046 54 L HA 0.043 4.384 4.340 0.001 0.000 0.208 54 L C 2.128 179.015 176.870 0.029 0.000 1.077 54 L CA 1.457 56.307 54.840 0.016 0.000 0.747 54 L CB -0.806 41.260 42.059 0.011 0.000 0.896 54 L HN 0.162 nan 8.230 nan 0.000 0.432 55 L N -0.797 120.444 121.223 0.029 0.000 2.017 55 L HA -0.177 4.163 4.340 0.001 0.000 0.208 55 L C 2.357 179.263 176.870 0.061 0.000 1.073 55 L CA 2.018 56.879 54.840 0.035 0.000 0.745 55 L CB -0.978 41.097 42.059 0.026 0.000 0.894 55 L HN 0.424 nan 8.230 nan 0.000 0.432 56 L N -0.962 120.308 121.223 0.078 0.000 2.012 56 L HA -0.210 4.131 4.340 0.001 0.000 0.210 56 L C 2.439 179.443 176.870 0.223 0.000 1.073 56 L CA 2.302 57.230 54.840 0.146 0.000 0.748 56 L CB -0.907 41.225 42.059 0.123 0.000 0.891 56 L HN 0.329 nan 8.230 nan 0.000 0.431 57 S N -0.412 115.360 115.700 0.120 0.000 2.368 57 S HA -0.105 4.366 4.470 0.001 0.000 0.224 57 S C 1.938 176.612 174.600 0.124 0.000 1.029 57 S CA 1.555 59.815 58.200 0.099 0.000 0.988 57 S CB -0.500 62.713 63.200 0.022 0.000 0.838 57 S HN 0.468 nan 8.310 nan 0.000 0.462 58 L N 1.107 122.379 121.223 0.081 0.000 2.131 58 L HA -0.133 4.208 4.340 0.001 0.000 0.210 58 L C 2.754 179.656 176.870 0.054 0.000 1.092 58 L CA 1.135 56.008 54.840 0.053 0.000 0.759 58 L CB -0.660 41.416 42.059 0.029 0.000 0.903 58 L HN 0.337 nan 8.230 nan 0.000 0.435 59 A N -0.355 122.508 122.820 0.072 0.000 1.898 59 A HA -0.173 4.148 4.320 0.001 0.000 0.216 59 A C 2.049 179.623 177.584 -0.016 0.000 1.181 59 A CA 1.146 53.189 52.037 0.010 0.000 0.620 59 A CB -0.736 18.259 19.000 -0.008 0.000 0.819 59 A HN 0.279 nan 8.150 nan 0.000 0.442 60 F N -0.379 119.556 119.950 -0.025 0.000 2.161 60 F HA -0.184 4.344 4.527 0.002 0.000 0.300 60 F C 2.557 178.331 175.800 -0.042 0.000 1.089 60 F CA 1.863 59.851 58.000 -0.020 0.000 1.282 60 F CB -0.227 38.773 39.000 0.000 0.000 1.010 60 F HN 0.136 nan 8.300 nan 0.000 0.485 61 M N -0.947 118.735 119.600 0.137 0.000 2.193 61 M HA -0.148 4.332 4.480 0.001 0.000 0.265 61 M C 2.131 178.413 176.300 -0.030 0.000 1.071 61 M CA 1.377 56.708 55.300 0.052 0.000 1.140 61 M CB -0.330 32.298 32.600 0.046 0.000 1.369 61 M HN -0.034 nan 8.290 nan 0.000 0.423 62 E N 0.930 121.102 120.200 -0.046 0.000 2.118 62 E HA -0.164 4.187 4.350 0.001 0.000 0.195 62 E C 1.816 178.303 176.600 -0.188 0.000 0.992 62 E CA 1.763 58.109 56.400 -0.090 0.000 0.804 62 E CB -0.077 29.581 29.700 -0.070 0.000 0.741 62 E HN 0.421 nan 8.360 nan 0.000 0.458 63 A N 0.417 123.083 122.820 -0.256 0.000 1.972 63 A HA -0.155 4.166 4.320 0.001 0.000 0.219 63 A C 2.196 179.232 177.584 -0.913 0.000 1.169 63 A CA 1.357 53.085 52.037 -0.514 0.000 0.635 63 A CB -0.698 18.035 19.000 -0.445 0.000 0.810 63 A HN 0.347 nan 8.150 nan 0.000 0.446 64 L N -0.843 120.085 121.223 -0.491 0.000 2.042 64 L HA -0.187 4.154 4.340 0.001 0.000 0.210 64 L C 2.716 179.453 176.870 -0.222 0.000 1.076 64 L CA 1.898 56.557 54.840 -0.302 0.000 0.749 64 L CB -1.028 41.008 42.059 -0.037 0.000 0.893 64 L HN 0.341 nan 8.230 nan 0.000 0.432 65 T N -0.173 114.276 114.554 -0.176 0.000 2.942 65 T HA -0.016 4.335 4.350 0.001 0.000 0.265 65 T C 1.928 176.568 174.700 -0.100 0.000 1.062 65 T CA 0.861 62.908 62.100 -0.089 0.000 1.139 65 T CB -0.112 68.721 68.868 -0.059 0.000 0.883 65 T HN 0.179 nan 8.240 nan 0.000 0.468 66 I N 0.488 120.939 120.570 -0.199 0.000 2.361 66 I HA -0.194 3.977 4.170 0.001 0.000 0.251 66 I C 2.016 178.111 176.117 -0.037 0.000 1.133 66 I CA 1.233 62.447 61.300 -0.144 0.000 1.413 66 I CB -0.380 37.507 38.000 -0.190 0.000 1.073 66 I HN 0.226 nan 8.210 nan 0.000 0.424 67 Y N 0.816 121.115 120.300 -0.001 0.000 2.181 67 Y HA -0.149 4.401 4.550 0.001 0.000 0.288 67 Y C 2.639 178.543 175.900 0.007 0.000 1.146 67 Y CA 0.867 58.967 58.100 0.001 0.000 1.164 67 Y CB -1.708 36.754 38.460 0.002 0.000 0.982 67 Y HN 0.122 nan 8.280 nan 0.000 0.515 68 G N -0.025 108.861 108.800 0.143 0.000 2.418 68 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 68 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 68 G C 1.753 176.692 174.900 0.065 0.000 1.158 68 G CA 1.036 46.188 45.100 0.086 0.000 0.771 68 G HN 0.373 nan 8.290 nan 0.000 0.545 69 L N 0.846 122.099 121.223 0.050 0.000 2.046 69 L HA -0.018 4.323 4.340 0.001 0.000 0.208 69 L C 2.901 179.810 176.870 0.064 0.000 1.077 69 L CA 1.433 56.301 54.840 0.046 0.000 0.747 69 L CB -0.517 41.558 42.059 0.027 0.000 0.896 69 L HN 0.082 nan 8.230 nan 0.000 0.432 70 V N -1.203 118.758 119.914 0.078 0.000 2.343 70 V HA -0.289 3.832 4.120 0.001 0.000 0.247 70 V C 2.510 178.644 176.094 0.067 0.000 1.051 70 V CA 1.693 64.041 62.300 0.079 0.000 1.036 70 V CB -0.521 31.362 31.823 0.101 0.000 0.654 70 V HN 0.353 nan 8.190 nan 0.000 0.451 71 V N 0.213 120.166 119.914 0.065 0.000 2.295 71 V HA -0.269 3.852 4.120 0.001 0.000 0.246 71 V C 2.721 178.836 176.094 0.035 0.000 1.049 71 V CA 2.043 64.369 62.300 0.043 0.000 1.024 71 V CB -1.144 30.705 31.823 0.044 0.000 0.648 71 V HN 0.567 nan 8.190 nan 0.000 0.447 72 A N -0.230 122.614 122.820 0.040 0.000 1.908 72 A HA -0.199 4.122 4.320 0.001 0.000 0.218 72 A C 2.198 179.802 177.584 0.034 0.000 1.181 72 A CA 2.018 54.072 52.037 0.028 0.000 0.627 72 A CB -0.571 18.448 19.000 0.032 0.000 0.818 72 A HN 0.525 nan 8.150 nan 0.000 0.445 73 L N -0.718 120.557 121.223 0.086 0.000 2.156 73 L HA -0.113 4.228 4.340 0.001 0.000 0.208 73 L C 2.466 179.432 176.870 0.159 0.000 1.095 73 L CA 0.687 55.638 54.840 0.185 0.000 0.770 73 L CB -0.511 41.674 42.059 0.209 0.000 0.914 73 L HN 0.238 nan 8.230 nan 0.000 0.439 74 V N 0.255 120.216 119.914 0.078 0.000 2.343 74 V HA -0.279 3.841 4.120 0.001 0.000 0.247 74 V C 2.397 178.484 176.094 -0.012 0.000 1.051 74 V CA 1.585 63.906 62.300 0.035 0.000 1.036 74 V CB -0.337 31.486 31.823 0.001 0.000 0.654 74 V HN 0.356 nan 8.190 nan 0.000 0.451 75 L N -1.054 120.153 121.223 -0.027 0.000 2.131 75 L HA -0.161 4.180 4.340 0.001 0.000 0.210 75 L C 2.230 179.036 176.870 -0.107 0.000 1.092 75 L CA 0.981 55.788 54.840 -0.055 0.000 0.759 75 L CB -0.319 41.721 42.059 -0.032 0.000 0.903 75 L HN 0.320 nan 8.230 nan 0.000 0.435 76 L N -2.248 118.871 121.223 -0.174 0.000 2.253 76 L HA 0.046 4.387 4.340 0.001 0.000 0.205 76 L C 1.608 178.149 176.870 -0.548 0.000 1.078 76 L CA 1.563 56.149 54.840 -0.423 0.000 0.805 76 L CB -0.351 41.324 42.059 -0.640 0.000 0.963 76 L HN 0.068 nan 8.230 nan 0.000 0.459 77 F N -1.571 118.369 119.950 -0.017 0.000 2.746 77 F HA 0.447 4.974 4.527 -0.000 0.000 0.313 77 F C 1.160 176.944 175.800 -0.027 0.000 1.095 77 F CA 0.187 58.176 58.000 -0.018 0.000 1.224 77 F CB 0.065 39.057 39.000 -0.014 0.000 1.060 77 F HN -0.067 nan 8.300 nan 0.000 0.584 78 A N 0.206 123.082 122.820 0.094 0.000 2.843 78 A HA 0.254 4.575 4.320 0.001 0.000 0.248 78 A C -0.343 177.210 177.584 -0.051 0.000 0.904 78 A CA -0.471 51.582 52.037 0.027 0.000 1.091 78 A CB -0.848 18.169 19.000 0.027 0.000 1.208 78 A HN 0.143 nan 8.150 nan 0.000 0.476 79 N N 1.963 120.623 118.700 -0.067 0.000 2.440 79 N HA 0.183 4.924 4.740 0.001 0.000 0.265 79 N C -0.862 174.527 175.510 -0.202 0.000 1.239 79 N CA -0.792 52.180 53.050 -0.130 0.000 0.909 79 N CB 1.053 39.492 38.487 -0.079 0.000 1.066 79 N HN 0.225 nan 8.380 nan 0.000 0.474 80 P HA -0.052 nan 4.420 nan 0.000 0.233 80 P C -0.001 177.047 177.300 -0.421 0.000 1.167 80 P CA 1.194 63.981 63.100 -0.521 0.000 0.770 80 P CB 0.140 31.331 31.700 -0.849 0.000 0.837 81 F N -0.576 119.373 119.950 -0.002 0.000 2.592 81 F HA 0.113 4.641 4.527 0.001 0.000 0.280 81 F C 1.442 177.239 175.800 -0.005 0.000 1.083 81 F CA -0.340 57.658 58.000 -0.003 0.000 1.365 81 F CB 0.290 39.287 39.000 -0.005 0.000 1.100 81 F HN -0.297 nan 8.300 nan 0.000 0.633 82 V N 0.000 120.001 119.914 0.144 0.000 0.000 82 V HA 0.000 4.121 4.120 0.001 0.000 0.000 82 V CA 0.000 62.349 62.300 0.082 0.000 0.000 82 V CB 0.000 31.870 31.823 0.079 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000