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 3nob_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMQIFVKTLT GKTITLEVEP SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ DATA SEQUENCE LEDGRTLSDY NIQKESTLHL VLRLR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.000 0 H C 0.000 175.303 175.328 -0.042 0.000 0.000 0 H CA 0.000 56.027 56.048 -0.035 0.000 0.000 0 H CB 0.000 29.741 29.762 -0.035 0.000 0.000 1 M N 0.410 120.039 119.600 0.049 0.000 2.690 1 M HA 0.551 5.029 4.480 -0.004 0.000 0.302 1 M C -0.950 175.324 176.300 -0.044 0.000 1.234 1 M CA -1.108 54.187 55.300 -0.007 0.000 0.853 1 M CB 2.746 35.326 32.600 -0.033 0.000 1.748 1 M HN 0.513 nan 8.290 nan 0.000 0.469 2 Q N 2.544 122.286 119.800 -0.096 0.000 2.241 2 Q HA 0.756 5.094 4.340 -0.004 0.000 0.254 2 Q C -1.465 174.367 176.000 -0.280 0.000 0.917 2 Q CA -0.760 54.925 55.803 -0.198 0.000 0.919 2 Q CB 1.464 30.055 28.738 -0.245 0.000 1.237 2 Q HN 0.816 nan 8.270 nan 0.000 0.434 3 I N -0.641 119.729 120.570 -0.334 0.000 2.934 3 I HA 0.592 4.759 4.170 -0.004 0.000 0.306 3 I C -1.410 174.437 176.117 -0.450 0.000 1.110 3 I CA -1.314 59.792 61.300 -0.323 0.000 1.019 3 I CB 1.793 39.707 38.000 -0.143 0.000 1.227 3 I HN 0.464 nan 8.210 nan 0.000 0.434 4 F N 2.849 122.788 119.950 -0.019 0.000 2.443 4 F HA 0.649 5.178 4.527 0.003 0.000 0.335 4 F C -0.055 175.714 175.800 -0.052 0.000 1.104 4 F CA -0.934 57.047 58.000 -0.032 0.000 1.013 4 F CB 2.016 40.996 39.000 -0.034 0.000 1.136 4 F HN 0.103 nan 8.300 nan 0.000 0.470 5 V N 3.260 123.241 119.914 0.111 0.000 2.384 5 V HA 0.426 4.544 4.120 -0.004 0.000 0.287 5 V C -0.421 175.668 176.094 -0.008 0.000 1.020 5 V CA -0.985 61.333 62.300 0.029 0.000 0.850 5 V CB 1.558 33.389 31.823 0.014 0.000 0.987 5 V HN 0.680 nan 8.190 nan 0.000 0.436 6 K N 2.277 122.608 120.400 -0.115 0.000 2.378 6 K HA 0.615 4.933 4.320 -0.004 0.000 0.252 6 K C -0.526 176.012 176.600 -0.103 0.000 0.931 6 K CA -0.350 55.835 56.287 -0.170 0.000 0.794 6 K CB 2.191 34.457 32.500 -0.389 0.000 1.181 6 K HN 0.728 nan 8.250 nan 0.000 0.425 7 T N 2.286 116.828 114.554 -0.020 0.000 2.927 7 T HA 0.144 4.492 4.350 -0.004 0.000 0.281 7 T C 1.177 175.919 174.700 0.071 0.000 0.998 7 T CA -0.679 61.444 62.100 0.040 0.000 1.019 7 T CB 0.838 69.722 68.868 0.028 0.000 1.061 7 T HN 0.576 nan 8.240 nan 0.000 0.518 8 L N 3.340 124.618 121.223 0.091 0.000 2.189 8 L HA -0.001 4.337 4.340 -0.004 0.000 0.214 8 L C 2.438 179.338 176.870 0.050 0.000 1.097 8 L CA 2.223 57.113 54.840 0.083 0.000 0.764 8 L CB -0.884 41.207 42.059 0.053 0.000 0.900 8 L HN 0.809 nan 8.230 nan 0.000 0.436 9 T N -1.566 113.008 114.554 0.034 0.000 3.148 9 T HA 0.258 4.605 4.350 -0.004 0.000 0.253 9 T C 1.387 176.094 174.700 0.013 0.000 1.134 9 T CA 0.887 62.999 62.100 0.020 0.000 1.051 9 T CB -0.380 68.496 68.868 0.014 0.000 0.959 9 T HN 0.765 nan 8.240 nan 0.000 0.525 10 G N 1.110 109.918 108.800 0.013 0.000 2.284 10 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.230 10 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.230 10 G C 0.203 175.095 174.900 -0.013 0.000 1.021 10 G CA 0.057 45.156 45.100 -0.003 0.000 0.619 10 G HN 0.562 nan 8.290 nan 0.000 0.510 11 K N 1.984 122.382 120.400 -0.004 0.000 2.447 11 K HA 0.435 4.753 4.320 -0.004 0.000 0.281 11 K C -0.289 176.310 176.600 -0.001 0.000 1.031 11 K CA 0.830 57.117 56.287 -0.001 0.000 1.019 11 K CB 0.256 32.759 32.500 0.005 0.000 0.918 11 K HN 0.234 nan 8.250 nan 0.000 0.476 12 T N 4.249 118.808 114.554 0.009 0.000 2.863 12 T HA 0.501 4.849 4.350 -0.004 0.000 0.285 12 T C -0.249 174.488 174.700 0.061 0.000 1.009 12 T CA -0.795 61.324 62.100 0.031 0.000 0.989 12 T CB 0.855 69.742 68.868 0.032 0.000 1.004 12 T HN 0.562 nan 8.240 nan 0.000 0.455 13 I N -0.238 120.375 120.570 0.072 0.000 2.740 13 I HA 0.805 4.973 4.170 -0.004 0.000 0.303 13 I C 0.021 176.184 176.117 0.075 0.000 1.044 13 I CA -0.970 60.367 61.300 0.061 0.000 1.064 13 I CB 2.314 40.330 38.000 0.026 0.000 1.249 13 I HN 0.628 nan 8.210 nan 0.000 0.433 14 T N 3.265 117.835 114.554 0.027 0.000 2.929 14 T HA 0.765 5.113 4.350 -0.004 0.000 0.284 14 T C -0.510 174.137 174.700 -0.088 0.000 1.014 14 T CA -0.736 61.317 62.100 -0.079 0.000 1.051 14 T CB 1.774 70.576 68.868 -0.109 0.000 1.028 14 T HN 0.606 nan 8.240 nan 0.000 0.485 15 L N 1.176 122.317 121.223 -0.136 0.000 2.422 15 L HA 0.503 4.841 4.340 -0.004 0.000 0.264 15 L C -0.433 176.378 176.870 -0.098 0.000 0.984 15 L CA -1.068 53.718 54.840 -0.090 0.000 0.819 15 L CB 2.472 44.492 42.059 -0.064 0.000 1.330 15 L HN 0.623 nan 8.230 nan 0.000 0.410 16 E N 2.906 123.072 120.200 -0.056 0.000 2.146 16 E HA 0.520 4.868 4.350 -0.004 0.000 0.282 16 E C -0.814 175.811 176.600 0.042 0.000 0.989 16 E CA -0.170 56.218 56.400 -0.020 0.000 0.799 16 E CB 2.226 31.905 29.700 -0.035 0.000 1.088 16 E HN 0.389 nan 8.360 nan 0.000 0.397 17 V N -0.174 119.772 119.914 0.053 0.000 3.181 17 V HA 0.586 4.704 4.120 -0.004 0.000 0.308 17 V C -0.377 175.710 176.094 -0.012 0.000 1.214 17 V CA -1.050 61.271 62.300 0.036 0.000 1.053 17 V CB 2.346 34.155 31.823 -0.024 0.000 1.069 17 V HN 0.467 nan 8.190 nan 0.000 0.441 18 E N 1.610 121.760 120.200 -0.082 0.000 2.207 18 E HA 0.442 4.790 4.350 -0.004 0.000 0.270 18 E C -2.237 174.301 176.600 -0.104 0.000 0.927 18 E CA -1.985 54.313 56.400 -0.171 0.000 0.799 18 E CB 2.430 31.972 29.700 -0.263 0.000 1.172 18 E HN 0.525 nan 8.360 nan 0.000 0.404 19 P HA -0.215 nan 4.420 nan 0.000 0.218 19 P C 1.119 178.383 177.300 -0.060 0.000 1.146 19 P CA 1.344 64.402 63.100 -0.070 0.000 0.813 19 P CB 0.164 31.825 31.700 -0.065 0.000 0.778 20 S N -2.981 112.678 115.700 -0.069 0.000 2.558 20 S HA 0.017 4.484 4.470 -0.004 0.000 0.217 20 S C 0.669 175.245 174.600 -0.040 0.000 0.975 20 S CA -0.151 58.016 58.200 -0.054 0.000 0.912 20 S CB -0.807 62.358 63.200 -0.059 0.000 0.776 20 S HN -0.002 nan 8.310 nan 0.000 0.526 21 D N 3.765 124.140 120.400 -0.041 0.000 2.455 21 D HA 0.202 4.839 4.640 -0.004 0.000 0.241 21 D C 0.722 177.019 176.300 -0.006 0.000 1.138 21 D CA 0.617 54.604 54.000 -0.022 0.000 0.877 21 D CB 1.247 42.033 40.800 -0.022 0.000 1.187 21 D HN 0.519 nan 8.370 nan 0.000 0.451 22 T N -0.635 113.921 114.554 0.004 0.000 2.849 22 T HA 0.176 4.524 4.350 -0.004 0.000 0.284 22 T C 1.754 176.473 174.700 0.032 0.000 1.004 22 T CA -0.892 61.221 62.100 0.022 0.000 1.021 22 T CB 0.763 69.642 68.868 0.018 0.000 1.013 22 T HN 0.107 nan 8.240 nan 0.000 0.527 23 I N 0.460 121.065 120.570 0.059 0.000 2.264 23 I HA -0.082 4.086 4.170 -0.004 0.000 0.248 23 I C 2.516 178.651 176.117 0.029 0.000 1.111 23 I CA 1.442 62.773 61.300 0.051 0.000 1.382 23 I CB -1.573 36.475 38.000 0.081 0.000 1.060 23 I HN 0.821 nan 8.210 nan 0.000 0.418 24 E N 1.647 121.865 120.200 0.030 0.000 2.077 24 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 24 E C 1.917 178.525 176.600 0.014 0.000 0.989 24 E CA 1.378 57.790 56.400 0.020 0.000 0.800 24 E CB -0.157 29.555 29.700 0.020 0.000 0.746 24 E HN 0.344 nan 8.360 nan 0.000 0.452 25 N N -0.101 118.606 118.700 0.012 0.000 2.061 25 N HA -0.154 4.584 4.740 -0.004 0.000 0.193 25 N C 1.865 177.378 175.510 0.005 0.000 1.030 25 N CA 1.702 54.757 53.050 0.008 0.000 0.856 25 N CB -0.526 37.965 38.487 0.006 0.000 1.023 25 N HN 0.112 nan 8.380 nan 0.000 0.424 26 V N 1.650 121.566 119.914 0.004 0.000 2.343 26 V HA -0.210 3.908 4.120 -0.004 0.000 0.247 26 V C 2.199 178.294 176.094 0.001 0.000 1.051 26 V CA 1.505 63.804 62.300 -0.002 0.000 1.036 26 V CB -0.418 31.400 31.823 -0.008 0.000 0.654 26 V HN 0.325 nan 8.190 nan 0.000 0.451 27 K N 0.348 120.752 120.400 0.005 0.000 2.103 27 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 27 K C 2.307 178.910 176.600 0.006 0.000 1.048 27 K CA 1.527 57.818 56.287 0.007 0.000 0.930 27 K CB -0.426 32.080 32.500 0.010 0.000 0.716 27 K HN 0.493 nan 8.250 nan 0.000 0.444 28 A N 1.876 124.699 122.820 0.006 0.000 1.930 28 A HA -0.178 4.140 4.320 -0.004 0.000 0.217 28 A C 1.868 179.454 177.584 0.003 0.000 1.175 28 A CA 1.409 53.449 52.037 0.005 0.000 0.627 28 A CB -0.236 18.767 19.000 0.005 0.000 0.815 28 A HN 0.196 nan 8.150 nan 0.000 0.443 29 K N -0.378 120.023 120.400 0.001 0.000 2.097 29 K HA -0.036 4.282 4.320 -0.004 0.000 0.206 29 K C 1.777 178.376 176.600 -0.002 0.000 1.049 29 K CA 1.422 57.708 56.287 -0.001 0.000 0.933 29 K CB -0.345 32.153 32.500 -0.003 0.000 0.717 29 K HN 0.529 nan 8.250 nan 0.000 0.442 30 I N 1.231 121.801 120.570 -0.001 0.000 2.179 30 I HA -0.307 3.861 4.170 -0.004 0.000 0.242 30 I C 2.859 178.978 176.117 0.002 0.000 1.088 30 I CA 1.259 62.560 61.300 0.001 0.000 1.357 30 I CB -0.311 37.691 38.000 0.003 0.000 1.051 30 I HN 0.300 nan 8.210 nan 0.000 0.409 31 Q N 1.025 120.827 119.800 0.003 0.000 2.096 31 Q HA -0.273 4.065 4.340 -0.004 0.000 0.204 31 Q C 1.688 177.690 176.000 0.002 0.000 0.982 31 Q CA 2.067 57.872 55.803 0.004 0.000 0.850 31 Q CB 0.006 28.746 28.738 0.004 0.000 0.901 31 Q HN 0.436 nan 8.270 nan 0.000 0.422 32 D N 0.231 120.632 120.400 0.001 0.000 2.149 32 D HA -0.172 4.466 4.640 -0.004 0.000 0.198 32 D C 1.616 177.915 176.300 -0.001 0.000 0.990 32 D CA 1.295 55.295 54.000 -0.001 0.000 0.839 32 D CB -0.086 40.713 40.800 -0.002 0.000 0.948 32 D HN 0.305 nan 8.370 nan 0.000 0.460 33 K N 0.000 120.400 120.400 -0.001 0.000 2.211 33 K HA -0.035 4.283 4.320 -0.004 0.000 0.201 33 K C 1.150 177.751 176.600 0.001 0.000 1.052 33 K CA 0.748 57.034 56.287 -0.002 0.000 0.973 33 K CB 0.516 33.014 32.500 -0.003 0.000 0.766 33 K HN -0.104 nan 8.250 nan 0.000 0.466 34 E N -1.173 119.028 120.200 0.002 0.000 2.485 34 E HA 0.109 4.457 4.350 -0.004 0.000 0.213 34 E C 0.716 177.319 176.600 0.004 0.000 0.923 34 E CA 0.712 57.114 56.400 0.004 0.000 1.054 34 E CB 1.378 31.081 29.700 0.006 0.000 1.077 34 E HN 0.447 nan 8.360 nan 0.000 0.509 35 G N 2.240 111.042 108.800 0.003 0.000 2.136 35 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.242 35 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.242 35 G C 0.245 175.148 174.900 0.005 0.000 0.989 35 G CA 0.301 45.403 45.100 0.004 0.000 0.682 35 G HN 0.227 nan 8.290 nan 0.000 0.522 36 I N 1.628 122.201 120.570 0.006 0.000 2.325 36 I HA 0.299 4.466 4.170 -0.004 0.000 0.291 36 I C -1.913 174.208 176.117 0.007 0.000 1.019 36 I CA -2.435 58.869 61.300 0.007 0.000 1.302 36 I CB 1.312 39.317 38.000 0.008 0.000 1.401 36 I HN -0.153 nan 8.210 nan 0.000 0.485 37 P HA 0.073 nan 4.420 nan 0.000 0.266 37 P C -2.059 175.246 177.300 0.008 0.000 1.195 37 P CA -1.038 62.066 63.100 0.007 0.000 0.768 37 P CB 0.102 31.806 31.700 0.007 0.000 0.838 38 P HA -0.205 nan 4.420 nan 0.000 0.218 38 P C 0.938 178.245 177.300 0.011 0.000 1.148 38 P CA 1.537 64.643 63.100 0.010 0.000 0.822 38 P CB -0.225 31.481 31.700 0.010 0.000 0.784 39 D N -0.622 119.784 120.400 0.010 0.000 2.269 39 D HA -0.171 4.467 4.640 -0.004 0.000 0.208 39 D C 1.432 177.738 176.300 0.010 0.000 0.963 39 D CA 1.073 55.079 54.000 0.010 0.000 0.864 39 D CB -1.118 39.687 40.800 0.009 0.000 0.936 39 D HN 0.262 nan 8.370 nan 0.000 0.505 40 Q N -0.437 119.369 119.800 0.010 0.000 2.320 40 Q HA 0.141 4.478 4.340 -0.004 0.000 0.201 40 Q C 0.006 176.013 176.000 0.012 0.000 0.910 40 Q CA 0.027 55.836 55.803 0.010 0.000 0.946 40 Q CB 0.440 29.184 28.738 0.009 0.000 1.062 40 Q HN 0.419 nan 8.270 nan 0.000 0.503 41 Q N 0.907 120.715 119.800 0.013 0.000 2.293 41 Q HA 0.437 4.775 4.340 -0.004 0.000 0.261 41 Q C -0.779 175.230 176.000 0.016 0.000 0.960 41 Q CA -0.400 55.412 55.803 0.015 0.000 0.882 41 Q CB 2.082 30.828 28.738 0.014 0.000 1.275 41 Q HN -0.008 nan 8.270 nan 0.000 0.445 42 R N 3.473 123.984 120.500 0.019 0.000 2.409 42 R HA 0.431 4.769 4.340 -0.004 0.000 0.313 42 R C -1.388 174.926 176.300 0.024 0.000 0.953 42 R CA -0.365 55.746 56.100 0.018 0.000 0.849 42 R CB 0.718 31.028 30.300 0.017 0.000 1.171 42 R HN 0.594 nan 8.270 nan 0.000 0.458 43 L N 5.761 126.993 121.223 0.015 0.000 2.307 43 L HA 0.521 4.859 4.340 -0.004 0.000 0.282 43 L C -0.298 176.579 176.870 0.012 0.000 1.051 43 L CA -0.895 53.956 54.840 0.019 0.000 0.804 43 L CB 1.542 43.601 42.059 -0.000 0.000 1.197 43 L HN 0.505 nan 8.230 nan 0.000 0.431 44 I N 3.024 123.632 120.570 0.063 0.000 2.608 44 I HA 0.446 4.614 4.170 -0.004 0.000 0.295 44 I C -0.926 175.295 176.117 0.174 0.000 1.049 44 I CA -0.476 60.864 61.300 0.067 0.000 1.063 44 I CB 2.010 40.042 38.000 0.054 0.000 1.248 44 I HN 0.379 nan 8.210 nan 0.000 0.424 45 F N 4.362 124.267 119.950 -0.074 0.000 2.574 45 F HA 0.640 5.164 4.527 -0.004 0.000 0.313 45 F C 0.602 176.382 175.800 -0.033 0.000 1.130 45 F CA -0.324 57.654 58.000 -0.037 0.000 0.936 45 F CB 1.828 40.776 39.000 -0.087 0.000 1.219 45 F HN 0.732 nan 8.300 nan 0.000 0.445 46 A N 3.521 125.917 122.820 -0.707 0.000 2.826 46 A HA 0.117 4.435 4.320 -0.004 0.000 0.274 46 A C 1.703 179.137 177.584 -0.250 0.000 1.443 46 A CA 1.631 53.340 52.037 -0.548 0.000 0.833 46 A CB -2.230 16.390 19.000 -0.635 0.000 1.023 46 A HN 2.761 nan 8.150 nan 0.000 0.600 47 G N -2.686 106.003 108.800 -0.185 0.000 2.179 47 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.260 47 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.260 47 G C -0.041 174.813 174.900 -0.077 0.000 0.977 47 G CA 0.884 45.909 45.100 -0.125 0.000 0.641 47 G HN 1.065 nan 8.290 nan 0.000 0.533 48 K N 0.640 121.002 120.400 -0.064 0.000 2.206 48 K HA 0.411 4.729 4.320 -0.004 0.000 0.264 48 K C 0.302 176.876 176.600 -0.042 0.000 0.967 48 K CA -0.699 55.569 56.287 -0.030 0.000 0.844 48 K CB 1.699 34.203 32.500 0.005 0.000 1.099 48 K HN 0.491 nan 8.250 nan 0.000 0.441 49 Q N 3.614 123.399 119.800 -0.026 0.000 2.311 49 Q HA 0.140 4.478 4.340 -0.004 0.000 0.272 49 Q C -0.745 175.218 176.000 -0.062 0.000 1.012 49 Q CA -0.061 55.725 55.803 -0.029 0.000 0.891 49 Q CB 0.455 29.192 28.738 -0.003 0.000 1.201 49 Q HN 0.453 nan 8.270 nan 0.000 0.391 50 L N 3.604 124.759 121.223 -0.114 0.000 2.325 50 L HA 0.393 4.731 4.340 -0.004 0.000 0.279 50 L C -0.023 176.855 176.870 0.013 0.000 1.054 50 L CA -0.540 54.178 54.840 -0.204 0.000 0.804 50 L CB 1.328 43.172 42.059 -0.358 0.000 1.200 50 L HN 0.649 nan 8.230 nan 0.000 0.436 51 E N 1.349 121.653 120.200 0.172 0.000 2.197 51 E HA 0.068 4.415 4.350 -0.004 0.000 0.281 51 E C -0.278 176.403 176.600 0.135 0.000 0.995 51 E CA -0.699 55.792 56.400 0.151 0.000 0.808 51 E CB 1.653 31.454 29.700 0.167 0.000 1.093 51 E HN 0.506 nan 8.360 nan 0.000 0.394 52 D N 2.941 123.388 120.400 0.079 0.000 2.149 52 D HA -0.174 4.464 4.640 -0.004 0.000 0.194 52 D C 1.794 178.131 176.300 0.060 0.000 1.001 52 D CA 1.544 55.580 54.000 0.060 0.000 0.849 52 D CB -0.213 40.610 40.800 0.039 0.000 0.939 52 D HN 0.724 nan 8.370 nan 0.000 0.449 53 G N 0.019 108.852 108.800 0.055 0.000 2.598 53 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.215 53 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.215 53 G C 0.829 175.747 174.900 0.030 0.000 1.131 53 G CA -0.017 45.104 45.100 0.035 0.000 0.785 53 G HN 0.181 nan 8.290 nan 0.000 0.539 54 R N 0.127 120.663 120.500 0.060 0.000 2.549 54 R HA 0.485 4.822 4.340 -0.004 0.000 0.267 54 R C 0.469 176.797 176.300 0.047 0.000 1.045 54 R CA -0.143 55.967 56.100 0.017 0.000 1.115 54 R CB 0.762 31.034 30.300 -0.045 0.000 1.121 54 R HN 0.196 nan 8.270 nan 0.000 0.543 55 T N -1.961 112.582 114.554 -0.019 0.000 2.897 55 T HA 0.264 4.612 4.350 -0.004 0.000 0.278 55 T C 1.462 176.192 174.700 0.050 0.000 0.981 55 T CA -0.882 61.222 62.100 0.005 0.000 0.973 55 T CB 0.652 69.501 68.868 -0.032 0.000 1.092 55 T HN 0.422 nan 8.240 nan 0.000 0.543 56 L N 0.846 122.090 121.223 0.034 0.000 2.156 56 L HA -0.035 4.303 4.340 -0.004 0.000 0.208 56 L C 3.109 179.980 176.870 0.003 0.000 1.095 56 L CA 1.333 56.191 54.840 0.031 0.000 0.770 56 L CB -0.778 41.257 42.059 -0.040 0.000 0.914 56 L HN 0.918 nan 8.230 nan 0.000 0.439 57 S N -1.197 114.485 115.700 -0.029 0.000 2.402 57 S HA -0.169 4.299 4.470 -0.004 0.000 0.229 57 S C 1.538 176.103 174.600 -0.058 0.000 1.021 57 S CA 0.964 59.141 58.200 -0.038 0.000 0.974 57 S CB -0.360 62.814 63.200 -0.043 0.000 0.800 57 S HN 0.324 nan 8.310 nan 0.000 0.484 58 D N 1.008 121.336 120.400 -0.120 0.000 2.190 58 D HA -0.090 4.548 4.640 -0.004 0.000 0.200 58 D C 0.948 177.063 176.300 -0.307 0.000 0.992 58 D CA 1.234 55.080 54.000 -0.257 0.000 0.854 58 D CB -0.319 40.233 40.800 -0.414 0.000 0.936 58 D HN 0.669 nan 8.370 nan 0.000 0.462 59 Y N -0.696 119.602 120.300 -0.002 0.000 2.458 59 Y HA 0.089 4.638 4.550 -0.002 0.000 0.256 59 Y C 0.698 176.627 175.900 0.048 0.000 1.159 59 Y CA -0.389 57.735 58.100 0.040 0.000 1.261 59 Y CB 0.229 38.701 38.460 0.020 0.000 1.119 59 Y HN -0.183 nan 8.280 nan 0.000 0.524 60 N N 0.953 119.714 118.700 0.102 0.000 2.725 60 N HA -0.238 4.500 4.740 -0.004 0.000 0.249 60 N C -0.782 174.749 175.510 0.034 0.000 1.103 60 N CA 0.295 53.393 53.050 0.080 0.000 0.707 60 N CB -1.462 37.102 38.487 0.129 0.000 1.043 60 N HN 0.369 nan 8.380 nan 0.000 0.553 61 I N 1.052 121.552 120.570 -0.117 0.000 2.578 61 I HA -0.049 4.119 4.170 -0.004 0.000 0.286 61 I C 1.042 177.077 176.117 -0.136 0.000 1.126 61 I CA 0.140 61.240 61.300 -0.332 0.000 1.380 61 I CB 0.335 38.056 38.000 -0.465 0.000 1.408 61 I HN 0.170 nan 8.210 nan 0.000 0.532 62 Q N 6.379 126.148 119.800 -0.052 0.000 2.171 62 Q HA 0.299 4.637 4.340 -0.004 0.000 0.217 62 Q C -0.107 175.889 176.000 -0.006 0.000 0.995 62 Q CA -0.846 54.956 55.803 -0.001 0.000 0.979 62 Q CB 0.896 29.665 28.738 0.051 0.000 1.152 62 Q HN 0.511 nan 8.270 nan 0.000 0.525 63 K N 1.032 121.434 120.400 0.004 0.000 2.448 63 K HA 0.005 4.323 4.320 -0.004 0.000 0.278 63 K C -0.286 176.337 176.600 0.038 0.000 1.009 63 K CA -0.038 56.247 56.287 -0.004 0.000 0.995 63 K CB 0.526 33.025 32.500 -0.001 0.000 0.917 63 K HN 0.379 nan 8.250 nan 0.000 0.481 64 E N -0.743 119.465 120.200 0.014 0.000 3.496 64 E HA -0.168 4.180 4.350 -0.004 0.000 0.300 64 E C -0.780 175.999 176.600 0.299 0.000 0.877 64 E CA 1.016 57.517 56.400 0.168 0.000 1.050 64 E CB -2.065 27.778 29.700 0.237 0.000 1.532 64 E HN 0.715 nan 8.360 nan 0.000 0.447 65 S N 0.518 116.324 115.700 0.176 0.000 2.579 65 S HA 0.299 4.766 4.470 -0.004 0.000 0.275 65 S C 0.422 175.210 174.600 0.313 0.000 1.345 65 S CA 0.205 58.550 58.200 0.242 0.000 1.031 65 S CB 1.046 64.298 63.200 0.087 0.000 0.892 65 S HN 0.156 nan 8.310 nan 0.000 0.529 66 T N 3.710 118.492 114.554 0.380 0.000 2.770 66 T HA 0.456 4.804 4.350 -0.004 0.000 0.283 66 T C -0.344 174.547 174.700 0.319 0.000 0.988 66 T CA -0.468 61.816 62.100 0.307 0.000 0.957 66 T CB 0.268 69.239 68.868 0.171 0.000 0.930 66 T HN 0.333 nan 8.240 nan 0.000 0.443 67 L N 3.702 125.034 121.223 0.181 0.000 2.322 67 L HA 0.505 4.843 4.340 -0.004 0.000 0.279 67 L C 0.434 177.337 176.870 0.055 0.000 1.036 67 L CA -1.041 53.909 54.840 0.183 0.000 0.807 67 L CB 0.947 43.052 42.059 0.077 0.000 1.226 67 L HN 0.538 nan 8.230 nan 0.000 0.433 68 H N 2.953 122.078 119.070 0.092 0.000 2.458 68 H HA 0.360 4.911 4.556 -0.007 0.000 0.330 68 H C -0.924 174.425 175.328 0.035 0.000 1.111 68 H CA -0.740 55.341 56.048 0.054 0.000 1.245 68 H CB 2.898 32.681 29.762 0.035 0.000 1.456 68 H HN 0.232 nan 8.280 nan 0.000 0.488 69 L N 4.241 125.528 121.223 0.108 0.000 2.298 69 L HA 0.325 4.662 4.340 -0.004 0.000 0.284 69 L C -1.222 175.688 176.870 0.066 0.000 1.013 69 L CA -0.507 54.373 54.840 0.067 0.000 0.824 69 L CB 1.025 43.105 42.059 0.035 0.000 1.221 69 L HN 0.281 nan 8.230 nan 0.000 0.418 70 V N 5.774 125.720 119.914 0.054 0.000 2.495 70 V HA 0.406 4.524 4.120 -0.004 0.000 0.298 70 V C -0.204 175.906 176.094 0.027 0.000 1.031 70 V CA -0.874 61.450 62.300 0.040 0.000 0.871 70 V CB 1.796 33.640 31.823 0.034 0.000 0.988 70 V HN 0.768 nan 8.190 nan 0.000 0.432 71 L N 3.068 124.304 121.223 0.022 0.000 2.416 71 L HA 0.555 4.893 4.340 -0.004 0.000 0.272 71 L C 0.188 177.067 176.870 0.014 0.000 1.161 71 L CA 0.199 55.049 54.840 0.017 0.000 0.845 71 L CB -0.067 42.001 42.059 0.015 0.000 1.119 71 L HN 0.650 nan 8.230 nan 0.000 0.464 72 R N 4.231 124.739 120.500 0.013 0.000 2.275 72 R HA 0.521 4.859 4.340 -0.004 0.000 0.326 72 R C -0.655 175.651 176.300 0.009 0.000 0.973 72 R CA -0.629 55.477 56.100 0.011 0.000 0.854 72 R CB 0.520 30.827 30.300 0.011 0.000 1.156 72 R HN 0.862 nan 8.270 nan 0.000 0.487 73 L N 4.137 125.365 121.223 0.008 0.000 2.473 73 L HA 0.252 4.589 4.340 -0.004 0.000 0.265 73 L C 0.807 177.681 176.870 0.007 0.000 1.243 73 L CA 0.144 54.989 54.840 0.007 0.000 0.822 73 L CB 0.173 42.236 42.059 0.006 0.000 1.101 73 L HN 0.815 nan 8.230 nan 0.000 0.507 74 R N 0.000 120.504 120.500 0.006 0.000 2.786 74 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 74 R CA 0.000 56.104 56.100 0.006 0.000 0.921 74 R CB 0.000 30.304 30.300 0.006 0.000 0.687 74 R HN 0.000 nan 8.270 nan 0.000 0.535