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 2jrx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPQISRYSDE QVEQLLAELL NVLEKHKAPT DLSLMVLGNM VTNLINTSIA DATA SEQUENCE PAQRQAIANS FARALQSSIN EDKAHLEHHH HHH 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 P HA 0.058 4.488 4.420 0.018 0.000 0.261 2 P C 0.929 178.237 177.300 0.014 0.000 1.173 2 P CA -0.078 63.032 63.100 0.016 0.000 0.760 2 P CB 0.814 32.525 31.700 0.018 0.000 0.783 3 Q N 2.635 122.444 119.800 0.015 0.000 2.061 3 Q HA -0.222 4.124 4.340 0.009 0.000 0.204 3 Q C 1.503 177.509 176.000 0.011 0.000 0.984 3 Q CA 1.270 57.079 55.803 0.011 0.000 0.846 3 Q CB -0.045 28.699 28.738 0.011 0.000 0.902 3 Q HN 0.467 nan 8.270 nan 0.000 0.421 4 I N -4.596 115.984 120.570 0.016 0.000 5.321 4 I HA 0.025 4.203 4.170 0.013 0.000 0.379 4 I C -1.562 174.571 176.117 0.025 0.000 0.925 4 I CA 0.113 61.423 61.300 0.016 0.000 1.664 4 I CB 0.347 38.353 38.000 0.011 0.000 2.602 4 I HN -0.285 nan 8.210 nan 0.000 0.841 5 S N 2.340 118.060 115.700 0.033 0.000 2.560 5 S HA 0.123 4.628 4.470 0.057 0.000 0.284 5 S C 0.246 174.885 174.600 0.064 0.000 1.327 5 S CA 0.307 58.539 58.200 0.054 0.000 1.055 5 S CB 0.612 63.847 63.200 0.057 0.000 0.868 5 S HN -0.319 nan 8.310 nan 0.000 0.506 6 R N 2.387 122.938 120.500 0.085 0.000 2.662 6 R HA 0.288 4.655 4.340 0.045 0.000 0.396 6 R C -0.175 176.170 176.300 0.075 0.000 1.096 6 R CA -0.377 55.760 56.100 0.061 0.000 1.081 6 R CB -0.802 29.518 30.300 0.033 0.000 1.382 6 R HN 0.459 nan 8.270 nan 0.000 0.580 7 Y N 1.914 122.218 120.300 0.006 0.000 2.382 7 Y HA 0.319 4.873 4.550 0.007 0.000 0.263 7 Y C -0.239 175.665 175.900 0.007 0.000 1.103 7 Y CA 0.609 58.713 58.100 0.007 0.000 1.223 7 Y CB 0.788 39.254 38.460 0.009 0.000 1.124 7 Y HN 0.358 nan 8.280 nan 0.000 0.501 8 S N -0.672 115.212 115.700 0.306 0.000 2.277 8 S HA 0.130 4.664 4.470 0.107 0.000 0.230 8 S C -0.501 174.171 174.600 0.121 0.000 0.893 8 S CA -0.501 57.804 58.200 0.176 0.000 1.044 8 S CB 0.836 64.156 63.200 0.199 0.000 1.252 8 S HN -0.406 nan 8.310 nan 0.000 0.393 9 D N 2.849 123.296 120.400 0.078 0.000 2.084 9 D HA -0.132 4.536 4.640 0.048 0.000 0.196 9 D C 0.744 177.068 176.300 0.039 0.000 0.985 9 D CA 1.465 55.495 54.000 0.050 0.000 0.826 9 D CB 0.227 41.050 40.800 0.037 0.000 0.978 9 D HN 0.575 nan 8.370 nan 0.000 0.456 10 E N 0.949 121.172 120.200 0.037 0.000 2.085 10 E HA -0.228 4.137 4.350 0.024 0.000 0.194 10 E C 1.977 178.596 176.600 0.031 0.000 0.994 10 E CA 0.971 57.388 56.400 0.029 0.000 0.801 10 E CB -0.262 29.455 29.700 0.027 0.000 0.743 10 E HN 0.142 nan 8.360 nan 0.000 0.453 11 Q N -0.038 119.789 119.800 0.044 0.000 2.050 11 Q HA -0.210 4.152 4.340 0.037 0.000 0.202 11 Q C 1.747 177.764 176.000 0.027 0.000 0.980 11 Q CA 1.315 57.145 55.803 0.045 0.000 0.840 11 Q CB -0.010 28.774 28.738 0.076 0.000 0.898 11 Q HN 0.375 nan 8.270 nan 0.000 0.424 12 V N 1.129 121.056 119.914 0.021 0.000 2.407 12 V HA -0.280 3.829 4.120 -0.019 0.000 0.248 12 V C 1.525 177.619 176.094 0.001 0.000 1.055 12 V CA 1.230 63.528 62.300 -0.005 0.000 1.049 12 V CB -0.128 31.684 31.823 -0.018 0.000 0.662 12 V HN -0.031 nan 8.190 nan 0.000 0.455 13 E N 0.244 120.449 120.200 0.010 0.000 2.058 13 E HA -0.268 4.086 4.350 0.006 0.000 0.194 13 E C 2.133 178.738 176.600 0.009 0.000 0.997 13 E CA 1.342 57.748 56.400 0.009 0.000 0.801 13 E CB -0.014 29.694 29.700 0.013 0.000 0.746 13 E HN 0.549 nan 8.360 nan 0.000 0.450 14 Q N 0.132 119.939 119.800 0.012 0.000 2.096 14 Q HA -0.184 4.162 4.340 0.011 0.000 0.204 14 Q C 2.474 178.480 176.000 0.009 0.000 0.982 14 Q CA 1.561 57.371 55.803 0.012 0.000 0.850 14 Q CB -0.112 28.634 28.738 0.015 0.000 0.901 14 Q HN 0.385 nan 8.270 nan 0.000 0.422 15 L N 0.149 121.376 121.223 0.007 0.000 2.027 15 L HA -0.172 4.171 4.340 0.005 0.000 0.206 15 L C 2.431 179.303 176.870 0.002 0.000 1.074 15 L CA 0.740 55.582 54.840 0.003 0.000 0.745 15 L CB -0.396 41.661 42.059 -0.003 0.000 0.898 15 L HN 0.266 nan 8.230 nan 0.000 0.433 16 L N -0.139 121.085 121.223 0.001 0.000 2.017 16 L HA -0.207 4.134 4.340 0.001 0.000 0.208 16 L C 2.740 179.613 176.870 0.006 0.000 1.073 16 L CA 1.513 56.354 54.840 0.002 0.000 0.745 16 L CB -0.275 41.784 42.059 0.000 0.000 0.894 16 L HN 0.229 nan 8.230 nan 0.000 0.432 17 A N -0.682 122.142 122.820 0.007 0.000 1.972 17 A HA -0.268 4.057 4.320 0.008 0.000 0.219 17 A C 2.071 179.661 177.584 0.010 0.000 1.169 17 A CA 1.883 53.925 52.037 0.009 0.000 0.635 17 A CB -0.518 18.487 19.000 0.009 0.000 0.810 17 A HN 0.555 nan 8.150 nan 0.000 0.446 18 E N -0.004 120.202 120.200 0.010 0.000 2.016 18 E HA -0.082 4.276 4.350 0.014 0.000 0.190 18 E C 1.598 178.207 176.600 0.014 0.000 0.985 18 E CA 0.629 57.037 56.400 0.012 0.000 0.802 18 E CB -0.092 29.615 29.700 0.011 0.000 0.762 18 E HN 0.141 nan 8.360 nan 0.000 0.448 19 L N 0.074 121.303 121.223 0.011 0.000 2.042 19 L HA -0.147 4.199 4.340 0.011 0.000 0.210 19 L C 2.350 179.228 176.870 0.014 0.000 1.076 19 L CA 0.107 54.953 54.840 0.010 0.000 0.749 19 L CB -0.322 41.740 42.059 0.005 0.000 0.893 19 L HN 0.058 nan 8.230 nan 0.000 0.432 20 L N 0.815 122.047 121.223 0.013 0.000 2.046 20 L HA -0.231 4.118 4.340 0.015 0.000 0.208 20 L C 0.878 177.762 176.870 0.022 0.000 1.077 20 L CA 1.395 56.245 54.840 0.016 0.000 0.747 20 L CB 0.006 42.073 42.059 0.012 0.000 0.896 20 L HN -0.021 nan 8.230 nan 0.000 0.432 21 N N -0.027 118.687 118.700 0.023 0.000 2.244 21 N HA -0.155 4.601 4.740 0.025 0.000 0.183 21 N C 1.435 176.972 175.510 0.045 0.000 1.016 21 N CA 0.649 53.715 53.050 0.027 0.000 0.866 21 N CB 0.153 38.653 38.487 0.021 0.000 0.980 21 N HN 0.298 nan 8.380 nan 0.000 0.430 22 V N 1.838 121.780 119.914 0.047 0.000 2.343 22 V HA -0.272 3.903 4.120 0.091 0.000 0.247 22 V C 1.863 178.020 176.094 0.106 0.000 1.051 22 V CA 1.312 63.655 62.300 0.073 0.000 1.036 22 V CB -0.130 31.718 31.823 0.043 0.000 0.654 22 V HN -0.054 nan 8.190 nan 0.000 0.451 23 L N -0.298 120.961 121.223 0.060 0.000 2.044 23 L HA -0.111 4.250 4.340 0.035 0.000 0.205 23 L C 2.448 179.370 176.870 0.087 0.000 1.075 23 L CA 1.311 56.183 54.840 0.053 0.000 0.747 23 L CB -0.270 41.802 42.059 0.021 0.000 0.903 23 L HN 0.281 nan 8.230 nan 0.000 0.435 24 E N 0.603 120.841 120.200 0.063 0.000 2.265 24 E HA -0.271 4.107 4.350 0.047 0.000 0.196 24 E C 2.077 178.710 176.600 0.055 0.000 0.996 24 E CA 0.568 56.998 56.400 0.050 0.000 0.832 24 E CB 0.056 29.774 29.700 0.030 0.000 0.756 24 E HN 0.529 nan 8.360 nan 0.000 0.491 25 K N -0.615 119.831 120.400 0.076 0.000 2.209 25 K HA -0.149 4.165 4.320 -0.011 0.000 0.204 25 K C 1.759 178.331 176.600 -0.048 0.000 1.048 25 K CA 1.207 57.509 56.287 0.026 0.000 0.940 25 K CB 0.053 32.585 32.500 0.054 0.000 0.729 25 K HN 0.305 nan 8.250 nan 0.000 0.451 26 H N -0.477 118.593 119.070 -0.000 0.000 2.615 26 H HA 0.090 4.645 4.556 -0.000 0.000 0.275 26 H C -0.486 174.842 175.328 -0.000 0.000 0.981 26 H CA -0.054 55.994 56.048 -0.000 0.000 1.252 26 H CB 0.885 30.647 29.762 -0.000 0.000 1.447 26 H HN -0.339 nan 8.280 nan 0.000 0.498 27 K N 0.189 120.664 120.400 0.125 0.000 6.692 27 K HA -0.200 4.152 4.320 0.053 0.000 0.775 27 K C -1.009 175.626 176.600 0.059 0.000 2.128 27 K CA -0.219 56.108 56.287 0.065 0.000 1.684 27 K CB -0.700 31.823 32.500 0.038 0.000 1.997 27 K HN 0.008 nan 8.250 nan 0.000 0.306 28 A N 4.434 127.279 122.820 0.041 0.000 2.435 28 A HA 0.348 4.684 4.320 0.027 0.000 0.304 28 A C -2.849 174.744 177.584 0.016 0.000 1.064 28 A CA -1.153 50.900 52.037 0.026 0.000 0.727 28 A CB 0.809 19.819 19.000 0.016 0.000 1.284 28 A HN 0.059 nan 8.150 nan 0.000 0.415 29 P HA 0.108 4.533 4.420 0.009 0.000 0.270 29 P C -0.121 177.183 177.300 0.007 0.000 1.223 29 P CA -0.060 63.045 63.100 0.009 0.000 0.785 29 P CB 0.580 32.284 31.700 0.007 0.000 0.923 30 T N 0.329 114.887 114.554 0.006 0.000 2.759 30 T HA -0.256 4.098 4.350 0.007 0.000 0.269 30 T C 0.788 175.491 174.700 0.005 0.000 1.042 30 T CA 1.418 63.522 62.100 0.006 0.000 1.140 30 T CB 0.010 68.881 68.868 0.005 0.000 0.864 30 T HN 0.008 nan 8.240 nan 0.000 0.455 31 D N -0.045 120.358 120.400 0.004 0.000 2.106 31 D HA -0.129 4.514 4.640 0.005 0.000 0.191 31 D C 1.838 178.140 176.300 0.003 0.000 0.997 31 D CA 0.862 54.864 54.000 0.004 0.000 0.834 31 D CB 0.412 41.214 40.800 0.003 0.000 0.956 31 D HN -0.112 nan 8.370 nan 0.000 0.448 32 L N 0.836 122.060 121.223 0.002 0.000 2.156 32 L HA 0.009 4.347 4.340 -0.003 0.000 0.208 32 L C 1.486 178.354 176.870 -0.004 0.000 1.095 32 L CA 0.398 55.237 54.840 -0.002 0.000 0.770 32 L CB -0.494 41.564 42.059 -0.001 0.000 0.914 32 L HN -0.199 nan 8.230 nan 0.000 0.439 33 S N 0.365 116.064 115.700 -0.001 0.000 2.368 33 S HA -0.097 4.369 4.470 -0.006 0.000 0.225 33 S C 1.775 176.376 174.600 0.002 0.000 1.030 33 S CA 1.392 59.592 58.200 -0.001 0.000 0.999 33 S CB 0.037 63.239 63.200 0.004 0.000 0.844 33 S HN 0.197 nan 8.310 nan 0.000 0.459 34 L N 1.126 122.352 121.223 0.006 0.000 2.141 34 L HA -0.046 4.304 4.340 0.016 0.000 0.209 34 L C 3.197 180.070 176.870 0.006 0.000 1.094 34 L CA 0.323 55.170 54.840 0.011 0.000 0.763 34 L CB -0.297 41.770 42.059 0.013 0.000 0.908 34 L HN 0.005 nan 8.230 nan 0.000 0.437 35 M N 1.121 120.722 119.600 0.000 0.000 2.067 35 M HA -0.199 4.280 4.480 -0.002 0.000 0.260 35 M C 1.487 177.781 176.300 -0.010 0.000 1.069 35 M CA 1.598 56.895 55.300 -0.004 0.000 1.117 35 M CB -1.033 31.564 32.600 -0.006 0.000 1.334 35 M HN 0.005 nan 8.290 nan 0.000 0.407 36 V N 0.635 120.540 119.914 -0.014 0.000 2.261 36 V HA -0.230 3.875 4.120 -0.026 0.000 0.246 36 V C 2.091 178.173 176.094 -0.020 0.000 1.047 36 V CA 1.232 63.519 62.300 -0.023 0.000 1.015 36 V CB -0.412 31.392 31.823 -0.031 0.000 0.642 36 V HN 0.187 nan 8.190 nan 0.000 0.446 37 L N -1.005 120.211 121.223 -0.010 0.000 2.083 37 L HA -0.134 4.199 4.340 -0.013 0.000 0.209 37 L C 1.589 178.454 176.870 -0.008 0.000 1.083 37 L CA 0.281 55.118 54.840 -0.005 0.000 0.752 37 L CB -0.517 41.550 42.059 0.014 0.000 0.899 37 L HN -0.114 nan 8.230 nan 0.000 0.433 38 G N -0.763 108.035 108.800 -0.002 0.000 2.459 38 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 38 G HA3 -0.293 3.714 3.960 0.001 -0.046 0.217 38 G C 1.596 176.482 174.900 -0.024 0.000 1.183 38 G CA 1.741 46.838 45.100 -0.005 0.000 0.776 38 G HN 0.095 8.265 8.290 0.001 0.121 0.552 39 N N 0.217 118.904 118.700 -0.023 0.000 2.166 39 N HA -0.082 4.641 4.740 -0.029 0.000 0.186 39 N C 1.889 177.376 175.510 -0.039 0.000 1.019 39 N CA 0.938 53.971 53.050 -0.029 0.000 0.856 39 N CB -0.451 38.022 38.487 -0.024 0.000 0.993 39 N HN 0.248 nan 8.380 nan 0.000 0.426 40 M N 1.140 120.716 119.600 -0.039 0.000 2.059 40 M HA -0.130 4.324 4.480 -0.043 0.000 0.259 40 M C 1.069 177.329 176.300 -0.067 0.000 1.072 40 M CA 1.006 56.278 55.300 -0.046 0.000 1.117 40 M CB 0.265 32.842 32.600 -0.039 0.000 1.320 40 M HN -0.209 nan 8.290 nan 0.000 0.408 41 V N 0.182 120.047 119.914 -0.083 0.000 2.343 41 V HA -0.217 3.811 4.120 -0.152 0.000 0.247 41 V C 1.891 177.890 176.094 -0.159 0.000 1.051 41 V CA 1.530 63.740 62.300 -0.149 0.000 1.036 41 V CB -0.443 31.260 31.823 -0.201 0.000 0.654 41 V HN 0.340 nan 8.190 nan 0.000 0.451 42 T N 0.372 114.857 114.554 -0.114 0.000 2.652 42 T HA -0.216 4.065 4.350 -0.116 0.000 0.267 42 T C 1.710 176.362 174.700 -0.079 0.000 1.039 42 T CA 2.002 64.046 62.100 -0.094 0.000 1.153 42 T CB -0.245 68.589 68.868 -0.058 0.000 0.863 42 T HN 0.123 nan 8.240 nan 0.000 0.428 43 N N 0.467 119.129 118.700 -0.064 0.000 2.244 43 N HA -0.028 4.685 4.740 -0.045 0.000 0.183 43 N C 2.197 177.673 175.510 -0.057 0.000 1.016 43 N CA 0.387 53.406 53.050 -0.051 0.000 0.866 43 N CB -0.032 38.431 38.487 -0.041 0.000 0.980 43 N HN 0.018 nan 8.380 nan 0.000 0.430 44 L N 1.088 122.268 121.223 -0.072 0.000 1.994 44 L HA -0.018 4.289 4.340 -0.056 0.000 0.208 44 L C 1.960 178.783 176.870 -0.079 0.000 1.071 44 L CA 1.562 56.358 54.840 -0.073 0.000 0.745 44 L CB -0.586 41.421 42.059 -0.087 0.000 0.892 44 L HN 0.240 nan 8.230 nan 0.000 0.431 45 I N -0.630 119.876 120.570 -0.108 0.000 2.394 45 I HA -0.262 3.853 4.170 -0.093 0.000 0.251 45 I C 1.872 177.949 176.117 -0.067 0.000 1.136 45 I CA 0.329 61.568 61.300 -0.102 0.000 1.425 45 I CB -0.356 37.556 38.000 -0.147 0.000 1.079 45 I HN -0.001 nan 8.210 nan 0.000 0.425 46 N N 0.299 118.962 118.700 -0.061 0.000 2.244 46 N HA -0.074 4.642 4.740 -0.039 0.000 0.183 46 N C 1.597 177.087 175.510 -0.033 0.000 1.016 46 N CA 1.443 54.467 53.050 -0.043 0.000 0.866 46 N CB 0.131 38.594 38.487 -0.039 0.000 0.980 46 N HN 0.373 nan 8.380 nan 0.000 0.430 47 T N -1.156 113.377 114.554 -0.035 0.000 3.056 47 T HA 0.136 4.473 4.350 -0.022 0.000 0.241 47 T C 1.699 176.384 174.700 -0.024 0.000 1.006 47 T CA 0.631 62.715 62.100 -0.027 0.000 1.115 47 T CB -0.258 68.595 68.868 -0.025 0.000 0.939 47 T HN -0.243 nan 8.240 nan 0.000 0.462 48 S N 0.999 116.681 115.700 -0.030 0.000 2.603 48 S HA 0.083 4.542 4.470 -0.019 0.000 0.220 48 S C 0.109 174.696 174.600 -0.022 0.000 0.967 48 S CA 0.005 58.191 58.200 -0.025 0.000 0.920 48 S CB 0.552 63.735 63.200 -0.029 0.000 0.773 48 S HN -0.056 nan 8.310 nan 0.000 0.529 49 I N 2.185 122.740 120.570 -0.026 0.000 2.646 49 I HA 0.160 4.321 4.170 -0.014 0.000 0.299 49 I C 0.303 176.410 176.117 -0.016 0.000 1.036 49 I CA -1.076 60.212 61.300 -0.020 0.000 1.074 49 I CB 1.121 39.105 38.000 -0.028 0.000 1.258 49 I HN -0.617 nan 8.210 nan 0.000 0.430 50 A N 7.685 130.499 122.820 -0.010 0.000 2.546 50 A HA 0.167 4.482 4.320 -0.007 0.000 0.243 50 A C -1.161 176.417 177.584 -0.009 0.000 1.063 50 A CA -0.679 51.353 52.037 -0.007 0.000 0.757 50 A CB -0.437 18.561 19.000 -0.003 0.000 0.991 50 A HN 0.201 nan 8.150 nan 0.000 0.503 51 P HA -0.270 4.143 4.420 -0.012 0.000 0.221 51 P C 1.512 178.808 177.300 -0.006 0.000 1.145 51 P CA 0.785 63.879 63.100 -0.009 0.000 0.795 51 P CB 0.408 32.103 31.700 -0.008 0.000 0.775 52 A N -0.838 121.980 122.820 -0.004 0.000 1.872 52 A HA -0.064 4.256 4.320 -0.001 0.000 0.214 52 A C 1.739 179.323 177.584 -0.000 0.000 1.187 52 A CA 1.015 53.052 52.037 -0.001 0.000 0.614 52 A CB -0.445 18.555 19.000 0.000 0.000 0.826 52 A HN 0.019 nan 8.150 nan 0.000 0.442 53 Q N -0.981 118.819 119.800 -0.000 0.000 2.282 53 Q HA 0.031 4.374 4.340 0.005 0.000 0.206 53 Q C 1.596 177.596 176.000 -0.001 0.000 0.878 53 Q CA -0.404 55.401 55.803 0.003 0.000 0.944 53 Q CB -0.235 28.506 28.738 0.005 0.000 1.100 53 Q HN 0.263 nan 8.270 nan 0.000 0.509 54 R N 0.009 120.505 120.500 -0.008 0.000 2.120 54 R HA -0.200 4.128 4.340 -0.021 0.000 0.234 54 R C 1.826 178.118 176.300 -0.014 0.000 1.123 54 R CA 0.803 56.893 56.100 -0.017 0.000 0.975 54 R CB -0.198 30.088 30.300 -0.024 0.000 0.866 54 R HN 0.257 nan 8.270 nan 0.000 0.446 55 Q N 0.431 120.228 119.800 -0.005 0.000 2.123 55 Q HA -0.075 4.265 4.340 -0.001 0.000 0.199 55 Q C 1.820 177.828 176.000 0.013 0.000 0.966 55 Q CA 0.710 56.515 55.803 0.002 0.000 0.845 55 Q CB 0.004 28.744 28.738 0.003 0.000 0.907 55 Q HN 0.385 nan 8.270 nan 0.000 0.439 56 A N 0.753 123.581 122.820 0.014 0.000 1.933 56 A HA -0.118 4.215 4.320 0.023 0.000 0.218 56 A C 2.110 179.714 177.584 0.034 0.000 1.175 56 A CA 1.130 53.179 52.037 0.022 0.000 0.628 56 A CB -0.587 18.423 19.000 0.017 0.000 0.814 56 A HN 0.406 nan 8.150 nan 0.000 0.444 57 I N 0.542 121.130 120.570 0.030 0.000 2.439 57 I HA -0.093 4.113 4.170 0.060 0.000 0.251 57 I C 2.761 178.926 176.117 0.079 0.000 1.139 57 I CA -0.100 61.228 61.300 0.047 0.000 1.438 57 I CB -0.343 37.670 38.000 0.021 0.000 1.085 57 I HN 0.371 nan 8.210 nan 0.000 0.427 58 A N 1.351 124.199 122.820 0.047 0.000 1.933 58 A HA -0.207 4.156 4.320 0.071 0.000 0.218 58 A C 2.055 179.720 177.584 0.135 0.000 1.175 58 A CA 1.786 53.867 52.037 0.074 0.000 0.628 58 A CB -0.587 18.425 19.000 0.022 0.000 0.814 58 A HN 0.412 nan 8.150 nan 0.000 0.444 59 N N 1.112 119.864 118.700 0.085 0.000 2.084 59 N HA -0.154 4.627 4.740 0.068 0.000 0.190 59 N C 1.837 177.393 175.510 0.078 0.000 1.030 59 N CA 1.912 55.004 53.050 0.071 0.000 0.849 59 N CB -0.599 37.914 38.487 0.043 0.000 1.012 59 N HN 0.814 nan 8.380 nan 0.000 0.423 60 S N 0.004 115.755 115.700 0.085 0.000 2.406 60 S HA -0.109 4.386 4.470 0.042 0.000 0.228 60 S C 1.354 176.010 174.600 0.093 0.000 1.020 60 S CA 0.502 58.745 58.200 0.071 0.000 0.965 60 S CB -0.047 63.192 63.200 0.065 0.000 0.798 60 S HN -0.229 nan 8.310 nan 0.000 0.488 61 F N 3.206 123.153 119.950 -0.004 0.000 2.134 61 F HA -0.135 4.387 4.527 -0.007 0.000 0.299 61 F C 2.257 178.054 175.800 -0.006 0.000 1.097 61 F CA -0.542 57.454 58.000 -0.006 0.000 1.264 61 F CB 0.036 39.031 39.000 -0.008 0.000 1.001 61 F HN -0.107 nan 8.300 nan 0.000 0.479 62 A N 1.228 124.096 122.820 0.080 0.000 1.877 62 A HA -0.151 4.125 4.320 -0.072 0.000 0.216 62 A C 1.982 179.517 177.584 -0.082 0.000 1.186 62 A CA 0.659 52.686 52.037 -0.016 0.000 0.620 62 A CB -0.503 18.533 19.000 0.060 0.000 0.822 62 A HN -0.065 nan 8.150 nan 0.000 0.443 63 R N 0.099 120.574 120.500 -0.042 0.000 2.083 63 R HA -0.244 4.073 4.340 -0.039 0.000 0.237 63 R C 2.608 178.858 176.300 -0.084 0.000 1.137 63 R CA 0.226 56.298 56.100 -0.046 0.000 0.951 63 R CB -0.193 30.097 30.300 -0.017 0.000 0.851 63 R HN 0.192 nan 8.270 nan 0.000 0.434 64 A N 1.485 124.234 122.820 -0.118 0.000 1.902 64 A HA -0.189 4.074 4.320 -0.094 0.000 0.217 64 A C 2.029 179.489 177.584 -0.207 0.000 1.181 64 A CA 1.344 53.292 52.037 -0.147 0.000 0.623 64 A CB -0.810 18.098 19.000 -0.154 0.000 0.818 64 A HN 0.148 nan 8.150 nan 0.000 0.443 65 L N 0.006 121.037 121.223 -0.320 0.000 1.989 65 L HA -0.153 4.002 4.340 -0.309 0.000 0.211 65 L C 1.728 178.503 176.870 -0.159 0.000 1.071 65 L CA 1.118 55.778 54.840 -0.301 0.000 0.749 65 L CB -0.072 41.763 42.059 -0.373 0.000 0.890 65 L HN -0.264 nan 8.230 nan 0.000 0.431 66 Q N -0.901 118.828 119.800 -0.120 0.000 2.170 66 Q HA -0.122 4.180 4.340 -0.064 0.000 0.203 66 Q C 1.567 177.531 176.000 -0.060 0.000 0.976 66 Q CA 0.323 56.083 55.803 -0.072 0.000 0.858 66 Q CB 0.126 28.834 28.738 -0.051 0.000 0.907 66 Q HN 0.357 nan 8.270 nan 0.000 0.433 67 S N -0.974 114.685 115.700 -0.067 0.000 2.527 67 S HA 0.052 4.499 4.470 -0.038 0.000 0.222 67 S C 1.192 175.761 174.600 -0.051 0.000 0.985 67 S CA 0.202 58.372 58.200 -0.050 0.000 0.921 67 S CB 0.141 63.314 63.200 -0.046 0.000 0.772 67 S HN -0.023 nan 8.310 nan 0.000 0.529 68 S N 1.198 116.856 115.700 -0.070 0.000 2.483 68 S HA 0.223 4.664 4.470 -0.048 0.000 0.221 68 S C 0.254 174.824 174.600 -0.051 0.000 1.030 68 S CA 0.156 58.318 58.200 -0.063 0.000 0.925 68 S CB 0.410 63.558 63.200 -0.087 0.000 0.795 68 S HN 0.025 nan 8.310 nan 0.000 0.511 69 I N 4.843 125.380 120.570 -0.056 0.000 2.349 69 I HA -0.041 4.106 4.170 -0.037 0.000 0.302 69 I C -0.902 175.199 176.117 -0.027 0.000 1.180 69 I CA -0.255 61.021 61.300 -0.041 0.000 1.405 69 I CB -0.232 37.743 38.000 -0.042 0.000 1.474 69 I HN -0.353 nan 8.210 nan 0.000 0.632 70 N N 5.726 124.414 118.700 -0.020 0.000 2.421 70 N HA 0.189 4.923 4.740 -0.011 0.000 0.285 70 N C 0.380 175.885 175.510 -0.007 0.000 1.027 70 N CA -0.595 52.448 53.050 -0.011 0.000 0.918 70 N CB 0.607 39.090 38.487 -0.007 0.000 1.152 70 N HN -0.168 nan 8.380 nan 0.000 0.485 71 E N 0.904 121.102 120.200 -0.004 0.000 2.008 71 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 71 E C -0.167 176.433 176.600 0.001 0.000 0.986 71 E CA 1.073 57.471 56.400 -0.003 0.000 0.807 71 E CB 0.450 30.149 29.700 -0.001 0.000 0.766 71 E HN 0.523 nan 8.360 nan 0.000 0.450 72 D N -2.385 118.018 120.400 0.005 0.000 2.643 72 D HA 0.092 4.736 4.640 0.008 0.000 0.283 72 D C -0.947 175.363 176.300 0.018 0.000 1.242 72 D CA -0.537 53.468 54.000 0.009 0.000 0.863 72 D CB 0.935 41.739 40.800 0.007 0.000 1.382 72 D HN -0.480 nan 8.370 nan 0.000 0.444 73 K N 1.747 122.162 120.400 0.024 0.000 2.315 73 K HA 0.109 4.457 4.320 0.046 0.000 0.281 73 K C 1.339 177.968 176.600 0.048 0.000 1.086 73 K CA -0.351 55.962 56.287 0.043 0.000 1.042 73 K CB 0.422 32.953 32.500 0.053 0.000 0.949 73 K HN 0.161 nan 8.250 nan 0.000 0.450 74 A N 3.926 126.780 122.820 0.056 0.000 1.978 74 A HA -0.129 4.212 4.320 0.036 0.000 0.220 74 A C 0.799 178.435 177.584 0.087 0.000 1.170 74 A CA 0.354 52.425 52.037 0.057 0.000 0.636 74 A CB -0.190 18.840 19.000 0.051 0.000 0.810 74 A HN 0.195 nan 8.150 nan 0.000 0.448 75 H N 1.418 120.497 119.070 0.015 0.000 2.934 75 H HA 0.067 4.634 4.556 0.019 0.000 0.273 75 H C -0.909 174.438 175.328 0.032 0.000 1.121 75 H CA -0.856 55.205 56.048 0.021 0.000 1.451 75 H CB 0.584 30.357 29.762 0.019 0.000 1.469 75 H HN -0.335 nan 8.280 nan 0.000 0.476 76 L N 5.342 126.396 121.223 -0.281 0.000 2.565 76 L HA 0.054 4.315 4.340 -0.131 0.000 0.275 76 L C 0.726 177.354 176.870 -0.404 0.000 1.137 76 L CA -0.044 54.654 54.840 -0.238 0.000 0.915 76 L CB -0.116 41.873 42.059 -0.117 0.000 1.232 76 L HN 0.099 nan 8.230 nan 0.000 0.473 77 E N 1.793 121.850 120.200 -0.238 0.000 2.417 77 E HA -0.107 4.109 4.350 -0.224 0.000 0.261 77 E C -0.188 176.439 176.600 0.045 0.000 1.000 77 E CA -0.383 55.954 56.400 -0.105 0.000 0.919 77 E CB 0.282 30.014 29.700 0.054 0.000 0.955 77 E HN 0.435 nan 8.360 nan 0.000 0.455 78 H N 3.631 122.691 119.070 -0.017 0.000 3.220 78 H HA 0.049 4.632 4.556 0.045 0.000 0.225 78 H C -1.203 174.216 175.328 0.153 0.000 1.869 78 H CA -0.057 56.025 56.048 0.057 0.000 1.428 78 H CB -0.746 29.047 29.762 0.051 0.000 1.792 78 H HN 0.547 nan 8.280 nan 0.000 0.595 79 H N 2.557 121.583 119.070 -0.073 0.000 2.595 79 H HA 0.120 4.645 4.556 -0.051 0.000 0.313 79 H C -0.456 174.856 175.328 -0.027 0.000 1.023 79 H CA -0.875 55.145 56.048 -0.046 0.000 1.218 79 H CB 0.314 30.077 29.762 0.000 0.000 1.403 79 H HN 0.570 nan 8.280 nan 0.000 0.477 80 H N 4.989 124.070 119.070 0.019 0.000 3.232 80 H HA -0.019 4.479 4.556 -0.098 0.000 0.254 80 H C -0.974 174.309 175.328 -0.074 0.000 1.213 80 H CA 0.490 56.497 56.048 -0.068 0.000 1.503 80 H CB -0.247 29.471 29.762 -0.073 0.000 1.563 80 H HN 0.694 nan 8.280 nan 0.000 0.490 81 H N 3.831 122.688 119.070 -0.355 0.000 3.078 81 H HA 0.200 4.619 4.556 -0.228 0.000 0.319 81 H C -1.214 173.930 175.328 -0.306 0.000 0.995 81 H CA -0.327 55.526 56.048 -0.325 0.000 1.417 81 H CB 0.442 29.949 29.762 -0.425 0.000 1.598 81 H HN 0.381 nan 8.280 nan 0.000 0.515 82 H N 3.495 122.235 119.070 -0.551 0.000 2.496 82 H HA 0.225 4.497 4.556 -0.473 0.000 0.342 82 H C -0.110 174.977 175.328 -0.402 0.000 1.170 82 H CA -0.560 55.216 56.048 -0.452 0.000 1.274 82 H CB 1.009 30.573 29.762 -0.330 0.000 1.538 82 H HN 0.801 nan 8.280 nan 0.000 0.542 83 H N 0.000 118.833 119.070 -0.394 0.000 2.539 83 H HA 0.000 4.492 4.556 -0.107 0.000 0.296 83 H CA 0.000 55.924 56.048 -0.206 0.000 1.023 83 H CB 0.000 29.640 29.762 -0.203 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496