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 3odc_1_B DATA FIRST_RESID 104 DATA SEQUENCE MKAEKTLGDF AAEYAKSNRS TCKGCMEKIE KGQVRLSKKM VDPEKPQLGM DATA SEQUENCE IDRWYHPGCF VKNREELGFR PEYSASQLKG FSLLATEDKE ALKKQLPGVK 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.306 176.300 0.010 0.000 1.140 104 M CA 0.000 55.303 55.300 0.006 0.000 0.988 104 M CB 0.000 32.605 32.600 0.009 0.000 1.302 105 K N 2.581 122.985 120.400 0.007 0.000 2.652 105 K HA 0.688 5.008 4.320 0.001 0.000 0.239 105 K C 0.334 176.945 176.600 0.018 0.000 1.235 105 K CA 0.470 56.763 56.287 0.010 0.000 1.191 105 K CB -1.439 31.063 32.500 0.003 0.000 1.348 105 K HN 1.091 nan 8.250 nan 0.000 0.239 106 A N 1.336 124.178 122.820 0.035 0.000 2.666 106 A HA 0.525 4.845 4.320 0.001 0.000 0.301 106 A C 0.814 178.416 177.584 0.030 0.000 1.470 106 A CA 0.499 52.558 52.037 0.037 0.000 1.159 106 A CB -0.683 18.353 19.000 0.060 0.000 1.116 106 A HN 0.947 nan 8.150 nan 0.000 0.548 107 E N 0.666 120.865 120.200 -0.002 0.000 2.762 107 E HA 0.838 5.188 4.350 0.001 0.000 0.193 107 E C 0.877 177.448 176.600 -0.049 0.000 0.700 107 E CA 0.831 57.215 56.400 -0.025 0.000 1.196 107 E CB -0.471 29.223 29.700 -0.010 0.000 1.804 107 E HN 2.113 nan 8.360 nan 0.000 0.381 108 K N -2.061 118.313 120.400 -0.044 0.000 7.500 108 K HA -0.080 4.241 4.320 0.001 0.000 0.206 108 K C 0.711 177.281 176.600 -0.050 0.000 1.458 108 K CA 1.528 57.793 56.287 -0.037 0.000 0.905 108 K CB -2.248 30.237 32.500 -0.024 0.000 0.488 108 K HN 1.398 nan 8.250 nan 0.000 0.528 109 T N 1.447 115.975 114.554 -0.042 0.000 2.841 109 T HA 0.628 4.978 4.350 0.001 0.000 0.285 109 T C -0.712 173.961 174.700 -0.044 0.000 0.991 109 T CA -0.562 61.517 62.100 -0.036 0.000 0.966 109 T CB 1.051 69.918 68.868 -0.000 0.000 0.962 109 T HN 0.619 nan 8.240 nan 0.000 0.438 110 L N 2.876 124.067 121.223 -0.052 0.000 2.456 110 L HA 0.350 4.690 4.340 0.001 0.000 0.272 110 L C 1.664 178.546 176.870 0.021 0.000 1.189 110 L CA 0.444 55.266 54.840 -0.030 0.000 0.846 110 L CB 0.518 42.597 42.059 0.032 0.000 1.111 110 L HN 0.934 nan 8.230 nan 0.000 0.475 111 G N 1.258 110.057 108.800 -0.001 0.000 2.603 111 G HA2 -0.084 3.876 3.960 0.001 0.000 0.214 111 G HA3 -0.084 3.876 3.960 0.001 0.000 0.214 111 G C 0.598 175.465 174.900 -0.055 0.000 1.140 111 G CA 0.354 45.442 45.100 -0.019 0.000 0.800 111 G HN 0.747 nan 8.290 nan 0.000 0.533 112 D N -0.713 119.627 120.400 -0.099 0.000 2.424 112 D HA 0.214 4.854 4.640 0.001 0.000 0.220 112 D C -0.519 175.457 176.300 -0.539 0.000 1.150 112 D CA -0.580 53.238 54.000 -0.303 0.000 0.831 112 D CB -0.174 40.398 40.800 -0.381 0.000 0.981 112 D HN 0.166 nan 8.370 nan 0.000 0.500 113 F N 0.842 120.812 119.950 0.034 0.000 2.561 113 F HA 0.666 5.193 4.527 0.000 0.000 0.313 113 F C -0.105 175.705 175.800 0.017 0.000 1.126 113 F CA -1.024 57.021 58.000 0.075 0.000 0.918 113 F CB 2.396 41.540 39.000 0.239 0.000 1.199 113 F HN -0.005 nan 8.300 nan 0.000 0.444 114 A N 1.743 124.654 122.820 0.152 0.000 2.498 114 A HA 0.983 5.304 4.320 0.001 0.000 0.298 114 A C -1.672 175.995 177.584 0.138 0.000 1.075 114 A CA -0.672 51.434 52.037 0.115 0.000 0.714 114 A CB 1.616 20.666 19.000 0.082 0.000 1.299 114 A HN 1.126 nan 8.150 nan 0.000 0.407 115 A N 1.200 124.100 122.820 0.134 0.000 2.374 115 A HA 0.835 5.155 4.320 0.001 0.000 0.305 115 A C -0.669 176.928 177.584 0.021 0.000 1.053 115 A CA 0.058 52.141 52.037 0.077 0.000 0.726 115 A CB 0.990 20.000 19.000 0.016 0.000 1.229 115 A HN 1.337 nan 8.150 nan 0.000 0.431 116 E N 1.100 121.260 120.200 -0.065 0.000 2.429 116 E HA 0.450 4.800 4.350 0.001 0.000 0.280 116 E C -1.804 174.603 176.600 -0.322 0.000 1.068 116 E CA -0.829 55.449 56.400 -0.204 0.000 0.837 116 E CB 0.667 30.342 29.700 -0.041 0.000 1.357 116 E HN 0.517 nan 8.360 nan 0.000 0.455 117 Y N 0.648 120.886 120.300 -0.103 0.000 2.319 117 Y HA 0.441 4.991 4.550 0.001 0.000 0.328 117 Y C 0.847 176.628 175.900 -0.199 0.000 1.133 117 Y CA -0.245 57.778 58.100 -0.128 0.000 1.265 117 Y CB 1.293 39.699 38.460 -0.090 0.000 1.218 117 Y HN 0.616 nan 8.280 nan 0.000 0.508 118 A N 3.914 126.679 122.820 -0.092 0.000 2.537 118 A HA 0.014 4.334 4.320 0.001 0.000 0.260 118 A C 1.101 178.602 177.584 -0.138 0.000 1.082 118 A CA -0.315 51.582 52.037 -0.234 0.000 0.765 118 A CB -0.023 18.844 19.000 -0.222 0.000 1.019 118 A HN 1.005 nan 8.150 nan 0.000 0.507 119 K N 1.268 121.573 120.400 -0.159 0.000 2.360 119 K HA -0.061 4.260 4.320 0.001 0.000 0.201 119 K C 0.967 177.524 176.600 -0.071 0.000 1.046 119 K CA 1.301 57.539 56.287 -0.081 0.000 0.945 119 K CB -0.122 32.344 32.500 -0.057 0.000 0.750 119 K HN 0.888 nan 8.250 nan 0.000 0.464 120 S N -0.643 114.999 115.700 -0.098 0.000 2.800 120 S HA 0.147 4.617 4.470 0.001 0.000 0.293 120 S C -0.598 173.953 174.600 -0.081 0.000 1.209 120 S CA -0.696 57.461 58.200 -0.071 0.000 0.884 120 S CB 0.694 63.863 63.200 -0.053 0.000 1.244 120 S HN 0.141 nan 8.310 nan 0.000 0.540 121 N N -0.006 118.660 118.700 -0.057 0.000 2.177 121 N HA 0.105 4.845 4.740 0.001 0.000 0.218 121 N C 0.820 176.305 175.510 -0.042 0.000 1.182 121 N CA -0.371 52.648 53.050 -0.050 0.000 0.882 121 N CB -0.146 38.322 38.487 -0.031 0.000 1.052 121 N HN 0.713 nan 8.380 nan 0.000 0.519 122 R N -0.022 120.453 120.500 -0.042 0.000 2.362 122 R HA 0.169 4.510 4.340 0.001 0.000 0.227 122 R C 0.323 176.608 176.300 -0.024 0.000 0.905 122 R CA -0.146 55.939 56.100 -0.025 0.000 1.067 122 R CB -0.422 29.871 30.300 -0.012 0.000 1.078 122 R HN 0.193 nan 8.270 nan 0.000 0.516 123 S N 0.719 116.386 115.700 -0.054 0.000 2.634 123 S HA 0.330 4.800 4.470 0.001 0.000 0.261 123 S C -0.229 174.346 174.600 -0.041 0.000 1.271 123 S CA -0.074 58.100 58.200 -0.043 0.000 0.985 123 S CB 1.445 64.552 63.200 -0.155 0.000 0.968 123 S HN 0.177 nan 8.310 nan 0.000 0.568 124 T N 0.686 115.231 114.554 -0.015 0.000 3.071 124 T HA 0.290 4.640 4.350 0.001 0.000 0.311 124 T C -0.583 174.065 174.700 -0.086 0.000 1.042 124 T CA -0.586 61.488 62.100 -0.043 0.000 1.028 124 T CB 0.833 69.688 68.868 -0.021 0.000 1.068 124 T HN 0.973 nan 8.240 nan 0.000 0.451 125 C N 5.122 124.323 119.300 -0.164 0.000 2.657 125 C HA 0.183 4.643 4.460 0.001 0.000 0.404 125 C C 1.449 176.293 174.990 -0.244 0.000 1.369 125 C CA -0.354 58.518 59.018 -0.244 0.000 1.665 125 C CB -0.957 26.600 27.740 -0.305 0.000 2.453 125 C HN 0.706 nan 8.230 nan 0.000 0.599 126 K N 4.327 124.405 120.400 -0.536 0.000 2.591 126 K HA 0.101 4.421 4.320 0.001 0.000 0.197 126 K C 1.504 177.927 176.600 -0.296 0.000 1.026 126 K CA 0.742 56.748 56.287 -0.468 0.000 1.127 126 K CB -0.293 31.868 32.500 -0.565 0.000 0.871 126 K HN 0.989 nan 8.250 nan 0.000 0.507 127 G N -0.291 108.439 108.800 -0.115 0.000 2.798 127 G HA2 -0.107 3.854 3.960 0.001 0.000 0.200 127 G HA3 -0.107 3.854 3.960 0.001 0.000 0.200 127 G C 1.387 176.365 174.900 0.129 0.000 1.092 127 G CA 0.300 45.512 45.100 0.186 0.000 0.800 127 G HN 0.447 nan 8.290 nan 0.000 0.566 128 C N -1.596 117.779 119.300 0.125 0.000 3.392 128 C HA 0.503 4.964 4.460 0.001 0.000 0.301 128 C C 1.550 176.587 174.990 0.077 0.000 1.354 128 C CA 0.085 59.169 59.018 0.111 0.000 1.732 128 C CB 0.230 28.057 27.740 0.145 0.000 2.269 128 C HN 0.317 nan 8.230 nan 0.000 0.673 129 M N 0.280 119.908 119.600 0.047 0.000 2.908 129 M HA -0.166 4.315 4.480 0.001 0.000 0.191 129 M C -0.321 176.005 176.300 0.043 0.000 0.619 129 M CA 1.326 56.640 55.300 0.023 0.000 0.709 129 M CB -2.956 29.656 32.600 0.020 0.000 2.554 129 M HN 0.728 nan 8.290 nan 0.000 0.356 130 E N 0.813 121.069 120.200 0.093 0.000 2.313 130 E HA 0.395 4.745 4.350 0.001 0.000 0.272 130 E C 0.291 176.949 176.600 0.096 0.000 1.038 130 E CA -0.743 55.724 56.400 0.112 0.000 0.863 130 E CB 0.983 30.782 29.700 0.164 0.000 1.060 130 E HN -0.012 nan 8.360 nan 0.000 0.402 131 K N 1.702 122.139 120.400 0.062 0.000 2.436 131 K HA 0.134 4.454 4.320 0.001 0.000 0.275 131 K C -0.397 176.229 176.600 0.043 0.000 0.999 131 K CA 0.235 56.537 56.287 0.026 0.000 0.980 131 K CB 0.312 32.822 32.500 0.017 0.000 0.919 131 K HN 0.353 nan 8.250 nan 0.000 0.484 132 I N 3.640 124.185 120.570 -0.040 0.000 2.365 132 I HA 0.116 4.286 4.170 0.001 0.000 0.291 132 I C 0.382 176.479 176.117 -0.033 0.000 1.004 132 I CA -0.758 60.510 61.300 -0.053 0.000 1.311 132 I CB 1.293 39.177 38.000 -0.193 0.000 1.401 132 I HN 0.421 nan 8.210 nan 0.000 0.491 133 E N 5.572 125.776 120.200 0.006 0.000 2.313 133 E HA 0.120 4.470 4.350 0.001 0.000 0.276 133 E C -0.228 176.352 176.600 -0.033 0.000 1.031 133 E CA -0.604 55.791 56.400 -0.008 0.000 0.857 133 E CB 1.003 30.710 29.700 0.012 0.000 1.040 133 E HN 0.382 nan 8.360 nan 0.000 0.408 134 K N 0.532 120.907 120.400 -0.042 0.000 2.530 134 K HA -0.045 4.275 4.320 0.001 0.000 0.280 134 K C 0.963 177.540 176.600 -0.038 0.000 1.004 134 K CA 1.293 57.550 56.287 -0.051 0.000 1.071 134 K CB -0.064 32.409 32.500 -0.045 0.000 0.876 134 K HN 0.687 nan 8.250 nan 0.000 0.487 135 G N 2.433 111.213 108.800 -0.032 0.000 2.317 135 G HA2 -0.300 3.660 3.960 0.001 0.000 0.227 135 G HA3 -0.300 3.660 3.960 0.001 0.000 0.227 135 G C -0.012 174.923 174.900 0.057 0.000 1.042 135 G CA 0.120 45.205 45.100 -0.025 0.000 0.623 135 G HN 0.653 nan 8.290 nan 0.000 0.509 136 Q N 0.724 120.549 119.800 0.040 0.000 2.337 136 Q HA 0.469 4.810 4.340 0.001 0.000 0.270 136 Q C 0.644 176.695 176.000 0.084 0.000 1.002 136 Q CA -0.245 55.603 55.803 0.075 0.000 0.888 136 Q CB 1.403 30.176 28.738 0.058 0.000 1.222 136 Q HN 0.250 nan 8.270 nan 0.000 0.400 137 V N 4.616 124.598 119.914 0.112 0.000 2.599 137 V HA -0.014 4.106 4.120 0.001 0.000 0.300 137 V C 0.311 176.392 176.094 -0.022 0.000 1.034 137 V CA 0.692 62.992 62.300 -0.000 0.000 1.115 137 V CB -0.003 31.814 31.823 -0.011 0.000 0.934 137 V HN 0.742 nan 8.190 nan 0.000 0.485 138 R N 5.230 125.677 120.500 -0.088 0.000 2.795 138 R HA 0.850 5.190 4.340 0.001 0.000 0.275 138 R C -1.702 174.677 176.300 0.132 0.000 0.981 138 R CA -1.025 55.067 56.100 -0.014 0.000 0.917 138 R CB 1.728 31.911 30.300 -0.196 0.000 1.202 138 R HN 0.485 nan 8.270 nan 0.000 0.469 139 L N 0.888 122.271 121.223 0.266 0.000 2.301 139 L HA 0.674 5.014 4.340 0.001 0.000 0.264 139 L C -0.363 176.787 176.870 0.468 0.000 1.016 139 L CA -1.102 53.842 54.840 0.173 0.000 0.821 139 L CB 2.337 44.102 42.059 -0.490 0.000 1.346 139 L HN 1.016 nan 8.230 nan 0.000 0.429 140 S N 0.051 115.871 115.700 0.200 0.000 2.546 140 S HA 0.474 4.945 4.470 0.001 0.000 0.274 140 S C -1.130 173.590 174.600 0.201 0.000 1.121 140 S CA -0.957 57.263 58.200 0.034 0.000 0.887 140 S CB 2.329 64.960 63.200 -0.947 0.000 1.094 140 S HN 0.614 nan 8.310 nan 0.000 0.474 141 K N 1.577 122.101 120.400 0.207 0.000 2.211 141 K HA 0.383 4.704 4.320 0.001 0.000 0.275 141 K C -0.797 175.661 176.600 -0.237 0.000 1.024 141 K CA -0.532 55.714 56.287 -0.068 0.000 0.887 141 K CB 0.671 33.199 32.500 0.048 0.000 1.084 141 K HN 0.639 nan 8.250 nan 0.000 0.463 142 K N 5.269 125.450 120.400 -0.365 0.000 2.205 142 K HA 0.320 4.640 4.320 0.001 0.000 0.279 142 K C -0.238 176.229 176.600 -0.222 0.000 1.027 142 K CA -0.221 55.899 56.287 -0.278 0.000 0.932 142 K CB 1.033 33.385 32.500 -0.247 0.000 1.032 142 K HN 0.626 nan 8.250 nan 0.000 0.466 143 M N -0.668 118.839 119.600 -0.155 0.000 2.534 143 M HA 0.354 4.834 4.480 0.001 0.000 0.280 143 M C -1.184 175.069 176.300 -0.078 0.000 1.217 143 M CA -1.209 54.026 55.300 -0.108 0.000 0.893 143 M CB 1.288 33.838 32.600 -0.083 0.000 1.730 143 M HN 0.107 nan 8.290 nan 0.000 0.483 144 V N 1.334 121.213 119.914 -0.059 0.000 2.732 144 V HA 0.296 4.417 4.120 0.001 0.000 0.297 144 V C -0.624 175.450 176.094 -0.033 0.000 1.060 144 V CA 0.280 62.554 62.300 -0.044 0.000 1.038 144 V CB 1.515 33.316 31.823 -0.036 0.000 1.003 144 V HN 0.848 nan 8.190 nan 0.000 0.481 145 D N 4.918 125.302 120.400 -0.027 0.000 2.381 145 D HA 0.400 5.040 4.640 0.001 0.000 0.235 145 D C -1.836 174.455 176.300 -0.015 0.000 1.068 145 D CA -2.114 51.875 54.000 -0.019 0.000 0.832 145 D CB 2.282 43.071 40.800 -0.017 0.000 1.101 145 D HN 0.170 nan 8.370 nan 0.000 0.515 146 P HA -0.083 nan 4.420 nan 0.000 0.221 146 P C 0.624 177.920 177.300 -0.008 0.000 1.145 146 P CA 0.935 64.029 63.100 -0.009 0.000 0.795 146 P CB 0.408 32.103 31.700 -0.008 0.000 0.775 147 E N -0.222 119.974 120.200 -0.007 0.000 2.442 147 E HA -0.001 4.349 4.350 0.001 0.000 0.195 147 E C 0.386 176.982 176.600 -0.005 0.000 1.030 147 E CA 0.682 57.079 56.400 -0.005 0.000 0.869 147 E CB 0.102 29.799 29.700 -0.004 0.000 0.857 147 E HN 0.396 nan 8.360 nan 0.000 0.505 148 K N 0.272 120.667 120.400 -0.007 0.000 3.271 148 K HA 0.235 4.555 4.320 0.001 0.000 0.192 148 K C -2.415 174.180 176.600 -0.009 0.000 1.108 148 K CA -1.493 54.790 56.287 -0.007 0.000 0.902 148 K CB 1.135 33.631 32.500 -0.007 0.000 0.889 148 K HN -0.145 nan 8.250 nan 0.000 0.520 149 P HA -0.312 nan 4.420 nan 0.000 0.219 149 P C 1.614 178.909 177.300 -0.009 0.000 1.158 149 P CA 1.695 64.790 63.100 -0.009 0.000 0.895 149 P CB 0.160 31.856 31.700 -0.007 0.000 0.792 150 Q N -0.238 119.558 119.800 -0.007 0.000 2.297 150 Q HA -0.151 4.189 4.340 0.001 0.000 0.208 150 Q C 1.900 177.896 176.000 -0.006 0.000 0.981 150 Q CA 1.617 57.416 55.803 -0.005 0.000 0.876 150 Q CB -1.385 27.352 28.738 -0.003 0.000 0.921 150 Q HN 0.336 nan 8.270 nan 0.000 0.446 151 L N -0.199 121.020 121.223 -0.008 0.000 2.162 151 L HA 0.167 4.508 4.340 0.001 0.000 0.205 151 L C 1.614 178.475 176.870 -0.015 0.000 1.086 151 L CA 0.554 55.388 54.840 -0.009 0.000 0.778 151 L CB -0.804 41.250 42.059 -0.009 0.000 0.928 151 L HN 0.462 nan 8.230 nan 0.000 0.446 152 G N 0.444 109.233 108.800 -0.019 0.000 2.512 152 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 152 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 152 G C 0.038 174.914 174.900 -0.039 0.000 1.199 152 G CA -0.425 44.659 45.100 -0.026 0.000 0.941 152 G HN 0.002 nan 8.290 nan 0.000 0.569 153 M N 0.881 120.452 119.600 -0.048 0.000 2.435 153 M HA 0.297 4.777 4.480 0.001 0.000 0.338 153 M C 0.367 176.618 176.300 -0.082 0.000 1.628 153 M CA 0.862 56.119 55.300 -0.071 0.000 1.215 153 M CB -0.940 31.614 32.600 -0.078 0.000 1.905 153 M HN 0.333 nan 8.290 nan 0.000 0.457 154 I N 2.834 123.347 120.570 -0.095 0.000 2.412 154 I HA 0.204 4.374 4.170 0.001 0.000 0.296 154 I C 0.415 176.417 176.117 -0.192 0.000 0.987 154 I CA -0.766 60.470 61.300 -0.107 0.000 1.180 154 I CB 1.551 39.507 38.000 -0.074 0.000 1.340 154 I HN 0.442 nan 8.210 nan 0.000 0.455 155 D N 5.704 125.935 120.400 -0.281 0.000 2.425 155 D HA 0.071 4.711 4.640 0.001 0.000 0.247 155 D C -0.012 175.952 176.300 -0.559 0.000 1.147 155 D CA 0.199 53.844 54.000 -0.592 0.000 0.879 155 D CB 1.057 41.221 40.800 -1.059 0.000 1.179 155 D HN 0.366 nan 8.370 nan 0.000 0.456 156 R N 3.050 123.285 120.500 -0.441 0.000 2.246 156 R HA 0.242 4.582 4.340 0.001 0.000 0.332 156 R C -0.917 175.282 176.300 -0.168 0.000 0.974 156 R CA -0.663 55.299 56.100 -0.229 0.000 0.837 156 R CB 0.641 30.933 30.300 -0.013 0.000 1.145 156 R HN 0.382 nan 8.270 nan 0.000 0.467 157 W N 3.631 124.915 121.300 -0.026 0.000 2.359 157 W HA 0.381 5.041 4.660 0.000 0.000 0.344 157 W C -0.527 175.886 176.519 -0.177 0.000 1.170 157 W CA -0.252 57.092 57.345 -0.000 0.000 1.296 157 W CB 0.879 30.305 29.460 -0.057 0.000 1.197 157 W HN 0.419 nan 8.180 nan 0.000 0.618 158 Y N -0.880 119.629 120.300 0.348 0.000 2.581 158 Y HA 0.206 4.757 4.550 0.001 0.000 0.337 158 Y C -0.345 175.624 175.900 0.115 0.000 1.108 158 Y CA -1.378 56.849 58.100 0.212 0.000 1.033 158 Y CB 1.309 39.988 38.460 0.364 0.000 1.318 158 Y HN 0.317 nan 8.280 nan 0.000 0.459 159 H N 3.194 122.454 119.070 0.316 0.000 2.732 159 H HA 0.073 4.629 4.556 0.001 0.000 0.351 159 H C -1.716 173.749 175.328 0.229 0.000 1.090 159 H CA -1.006 55.162 56.048 0.201 0.000 1.431 159 H CB 0.626 30.476 29.762 0.146 0.000 1.447 159 H HN 0.372 nan 8.280 nan 0.000 0.582 160 P HA -0.230 nan 4.420 nan 0.000 0.215 160 P C 1.690 179.109 177.300 0.199 0.000 1.163 160 P CA 1.953 65.141 63.100 0.147 0.000 0.894 160 P CB -0.026 31.712 31.700 0.065 0.000 0.791 161 G N -0.705 108.201 108.800 0.177 0.000 2.491 161 G HA2 -0.345 3.616 3.960 0.001 0.000 0.218 161 G HA3 -0.345 3.616 3.960 0.001 0.000 0.218 161 G C 1.694 176.700 174.900 0.178 0.000 1.180 161 G CA 1.279 46.464 45.100 0.142 0.000 0.774 161 G HN 0.245 nan 8.290 nan 0.000 0.562 162 C N -0.282 119.171 119.300 0.254 0.000 2.401 162 C HA -0.056 4.405 4.460 0.001 0.000 0.276 162 C C 2.449 177.581 174.990 0.238 0.000 1.233 162 C CA 0.786 59.976 59.018 0.287 0.000 1.753 162 C CB -1.269 26.737 27.740 0.443 0.000 2.029 162 C HN 0.468 nan 8.230 nan 0.000 0.478 163 F N 1.611 121.614 119.950 0.088 0.000 2.069 163 F HA -0.179 4.348 4.527 0.000 0.000 0.298 163 F C 2.230 177.924 175.800 -0.177 0.000 1.113 163 F CA 2.050 59.938 58.000 -0.187 0.000 1.214 163 F CB -0.521 38.401 39.000 -0.130 0.000 0.978 163 F HN 0.047 nan 8.300 nan 0.000 0.474 164 V N 0.383 120.414 119.914 0.194 0.000 2.407 164 V HA -0.323 3.797 4.120 0.001 0.000 0.248 164 V C 2.416 178.500 176.094 -0.016 0.000 1.055 164 V CA 2.215 64.566 62.300 0.085 0.000 1.049 164 V CB -0.832 31.056 31.823 0.109 0.000 0.662 164 V HN 0.280 nan 8.190 nan 0.000 0.455 165 K N 0.484 120.886 120.400 0.004 0.000 2.074 165 K HA -0.178 4.143 4.320 0.001 0.000 0.209 165 K C 1.506 178.068 176.600 -0.065 0.000 1.048 165 K CA 1.803 58.086 56.287 -0.008 0.000 0.926 165 K CB -0.146 32.372 32.500 0.030 0.000 0.713 165 K HN 0.506 nan 8.250 nan 0.000 0.444 166 N N 0.544 119.152 118.700 -0.154 0.000 2.251 166 N HA 0.001 4.741 4.740 0.001 0.000 0.217 166 N C 0.696 176.019 175.510 -0.313 0.000 1.124 166 N CA 0.046 52.970 53.050 -0.210 0.000 0.843 166 N CB 0.424 38.775 38.487 -0.227 0.000 1.024 166 N HN 0.273 nan 8.380 nan 0.000 0.501 167 R N 1.622 121.945 120.500 -0.296 0.000 2.259 167 R HA -0.314 4.026 4.340 0.001 0.000 0.247 167 R C 1.769 177.987 176.300 -0.137 0.000 1.114 167 R CA 2.085 58.052 56.100 -0.223 0.000 0.926 167 R CB -0.734 29.535 30.300 -0.052 0.000 0.937 167 R HN 0.267 nan 8.270 nan 0.000 0.434 168 E N 0.454 120.601 120.200 -0.089 0.000 2.047 168 E HA -0.236 4.115 4.350 0.001 0.000 0.191 168 E C 2.045 178.620 176.600 -0.041 0.000 0.987 168 E CA 1.476 57.844 56.400 -0.053 0.000 0.799 168 E CB 0.015 29.689 29.700 -0.043 0.000 0.752 168 E HN 0.470 nan 8.360 nan 0.000 0.449 169 E N 0.224 120.390 120.200 -0.057 0.000 2.216 169 E HA -0.043 4.307 4.350 0.001 0.000 0.192 169 E C 1.713 178.300 176.600 -0.021 0.000 0.988 169 E CA 0.548 56.929 56.400 -0.032 0.000 0.834 169 E CB -0.016 29.665 29.700 -0.032 0.000 0.772 169 E HN 0.332 nan 8.360 nan 0.000 0.479 170 L N -0.784 120.396 121.223 -0.072 0.000 2.599 170 L HA 0.177 4.517 4.340 0.001 0.000 0.230 170 L C 1.262 178.265 176.870 0.221 0.000 1.141 170 L CA 0.415 55.243 54.840 -0.021 0.000 0.877 170 L CB -0.261 41.611 42.059 -0.311 0.000 1.009 170 L HN 0.398 nan 8.230 nan 0.000 0.447 171 G N 0.312 109.204 108.800 0.154 0.000 2.198 171 G HA2 -0.354 3.606 3.960 0.001 0.000 0.260 171 G HA3 -0.354 3.606 3.960 0.001 0.000 0.260 171 G C 0.121 175.188 174.900 0.279 0.000 1.025 171 G CA -0.168 45.071 45.100 0.231 0.000 0.769 171 G HN 0.323 nan 8.290 nan 0.000 0.507 172 F N 3.782 123.691 119.950 -0.067 0.000 2.499 172 F HA 0.435 4.963 4.527 0.001 0.000 0.353 172 F C 1.376 177.069 175.800 -0.179 0.000 1.196 172 F CA -1.200 56.681 58.000 -0.197 0.000 1.244 172 F CB 0.204 39.009 39.000 -0.325 0.000 1.577 172 F HN 0.092 nan 8.300 nan 0.000 0.614 173 R N 3.565 123.731 120.500 -0.556 0.000 2.802 173 R HA -0.030 4.310 4.340 0.001 0.000 0.264 173 R C -1.892 174.043 176.300 -0.608 0.000 0.996 173 R CA -0.981 54.714 56.100 -0.674 0.000 1.123 173 R CB -0.525 29.179 30.300 -0.993 0.000 0.996 173 R HN 0.299 nan 8.270 nan 0.000 0.444 174 P HA 0.010 nan 4.420 nan 0.000 0.241 174 P C 0.169 177.343 177.300 -0.210 0.000 1.191 174 P CA 0.730 63.711 63.100 -0.198 0.000 0.771 174 P CB 0.269 31.891 31.700 -0.129 0.000 0.929 175 E N -1.844 118.149 120.200 -0.344 0.000 2.285 175 E HA -0.067 4.283 4.350 0.001 0.000 0.194 175 E C 0.142 176.674 176.600 -0.114 0.000 0.997 175 E CA 0.566 56.833 56.400 -0.222 0.000 0.845 175 E CB -0.563 28.995 29.700 -0.237 0.000 0.782 175 E HN 0.272 nan 8.360 nan 0.000 0.491 176 Y N 1.003 121.117 120.300 -0.311 0.000 2.346 176 Y HA 0.303 4.853 4.550 0.000 0.000 0.330 176 Y C 0.926 176.724 175.900 -0.170 0.000 1.178 176 Y CA -1.612 56.234 58.100 -0.423 0.000 1.331 176 Y CB 0.681 38.449 38.460 -1.153 0.000 1.253 176 Y HN -0.142 nan 8.280 nan 0.000 0.529 177 S N 0.341 116.087 115.700 0.076 0.000 2.638 177 S HA 0.729 5.199 4.470 0.001 0.000 0.302 177 S C 0.870 175.488 174.600 0.030 0.000 1.096 177 S CA -0.373 57.868 58.200 0.068 0.000 0.953 177 S CB 1.740 64.923 63.200 -0.028 0.000 1.107 177 S HN 0.754 nan 8.310 nan 0.000 0.503 178 A N 1.801 124.585 122.820 -0.060 0.000 1.948 178 A HA -0.089 4.232 4.320 0.001 0.000 0.220 178 A C 2.313 179.400 177.584 -0.828 0.000 1.177 178 A CA 2.407 54.306 52.037 -0.230 0.000 0.636 178 A CB -1.706 17.255 19.000 -0.066 0.000 0.815 178 A HN 1.627 nan 8.150 nan 0.000 0.449 179 S N -1.065 114.036 115.700 -0.997 0.000 2.547 179 S HA -0.135 4.336 4.470 0.001 0.000 0.235 179 S C 1.577 175.820 174.600 -0.595 0.000 0.980 179 S CA 1.244 58.627 58.200 -1.363 0.000 0.941 179 S CB -0.320 62.505 63.200 -0.625 0.000 0.763 179 S HN 0.694 nan 8.310 nan 0.000 0.532 180 Q N 0.102 119.702 119.800 -0.334 0.000 2.425 180 Q HA 0.343 4.684 4.340 0.001 0.000 0.204 180 Q C -0.226 175.741 176.000 -0.056 0.000 0.933 180 Q CA -0.132 55.576 55.803 -0.158 0.000 0.939 180 Q CB -0.018 28.619 28.738 -0.169 0.000 1.044 180 Q HN 0.576 nan 8.270 nan 0.000 0.513 181 L N 2.002 123.206 121.223 -0.031 0.000 2.499 181 L HA 0.025 4.365 4.340 0.001 0.000 0.273 181 L C 0.399 177.340 176.870 0.118 0.000 1.195 181 L CA 0.055 54.948 54.840 0.088 0.000 0.882 181 L CB 0.164 42.272 42.059 0.082 0.000 1.133 181 L HN -0.028 nan 8.230 nan 0.000 0.483 182 K N 2.755 123.223 120.400 0.114 0.000 2.436 182 K HA 0.178 4.498 4.320 0.001 0.000 0.282 182 K C 0.976 177.643 176.600 0.111 0.000 1.044 182 K CA 0.948 57.293 56.287 0.096 0.000 1.028 182 K CB 0.116 32.659 32.500 0.071 0.000 0.919 182 K HN 0.836 nan 8.250 nan 0.000 0.474 183 G N 4.255 113.121 108.800 0.110 0.000 2.213 183 G HA2 -0.304 3.656 3.960 0.001 0.000 0.226 183 G HA3 -0.304 3.656 3.960 0.001 0.000 0.226 183 G C 0.557 175.509 174.900 0.087 0.000 0.992 183 G CA 0.131 45.282 45.100 0.086 0.000 0.632 183 G HN 0.713 nan 8.290 nan 0.000 0.511 184 F N 3.026 122.963 119.950 -0.022 0.000 2.063 184 F HA -0.216 4.311 4.527 0.000 0.000 0.298 184 F C 2.861 178.643 175.800 -0.030 0.000 1.105 184 F CA 3.282 61.260 58.000 -0.037 0.000 1.215 184 F CB -0.178 38.812 39.000 -0.017 0.000 0.972 184 F HN 0.476 nan 8.300 nan 0.000 0.483 185 S N 0.085 115.844 115.700 0.098 0.000 2.500 185 S HA -0.130 4.340 4.470 0.001 0.000 0.239 185 S C 1.605 176.171 174.600 -0.057 0.000 0.989 185 S CA 1.138 59.344 58.200 0.010 0.000 0.951 185 S CB -0.973 62.285 63.200 0.097 0.000 0.759 185 S HN 0.519 nan 8.310 nan 0.000 0.523 186 L N 0.635 121.825 121.223 -0.056 0.000 2.591 186 L HA 0.359 4.699 4.340 0.001 0.000 0.228 186 L C 0.338 177.188 176.870 -0.035 0.000 1.133 186 L CA -0.034 54.791 54.840 -0.026 0.000 0.880 186 L CB -0.325 41.739 42.059 0.008 0.000 1.033 186 L HN 0.283 nan 8.230 nan 0.000 0.450 187 L N 0.405 121.528 121.223 -0.167 0.000 2.334 187 L HA 0.449 4.789 4.340 0.001 0.000 0.277 187 L C 0.845 177.679 176.870 -0.061 0.000 1.075 187 L CA -0.615 54.129 54.840 -0.159 0.000 0.804 187 L CB 1.182 42.995 42.059 -0.410 0.000 1.174 187 L HN 0.004 nan 8.230 nan 0.000 0.438 188 A N 2.060 124.943 122.820 0.105 0.000 2.555 188 A HA 0.052 4.372 4.320 0.001 0.000 0.233 188 A C 1.365 178.929 177.584 -0.034 0.000 1.060 188 A CA 0.157 52.217 52.037 0.039 0.000 0.759 188 A CB 0.082 19.123 19.000 0.069 0.000 0.995 188 A HN 0.912 nan 8.150 nan 0.000 0.506 189 T N 0.708 115.241 114.554 -0.036 0.000 2.653 189 T HA -0.223 4.127 4.350 0.001 0.000 0.268 189 T C 1.770 176.453 174.700 -0.028 0.000 1.035 189 T CA 1.968 64.043 62.100 -0.041 0.000 1.154 189 T CB -0.362 68.497 68.868 -0.016 0.000 0.862 189 T HN 0.874 nan 8.240 nan 0.000 0.441 190 E N 0.747 120.942 120.200 -0.008 0.000 2.068 190 E HA -0.269 4.082 4.350 0.001 0.000 0.207 190 E C 1.816 178.417 176.600 0.002 0.000 1.032 190 E CA 1.918 58.321 56.400 0.005 0.000 0.839 190 E CB -0.147 29.560 29.700 0.012 0.000 0.758 190 E HN 0.411 nan 8.360 nan 0.000 0.457 191 D N 0.083 120.485 120.400 0.003 0.000 2.144 191 D HA -0.136 4.504 4.640 0.001 0.000 0.199 191 D C 1.901 178.152 176.300 -0.081 0.000 0.984 191 D CA 0.991 54.985 54.000 -0.011 0.000 0.834 191 D CB -0.117 40.705 40.800 0.036 0.000 0.955 191 D HN 0.285 nan 8.370 nan 0.000 0.465 192 K N 0.525 120.825 120.400 -0.166 0.000 2.057 192 K HA -0.141 4.179 4.320 0.001 0.000 0.207 192 K C 2.056 178.688 176.600 0.053 0.000 1.049 192 K CA 0.811 56.949 56.287 -0.248 0.000 0.931 192 K CB 0.007 32.246 32.500 -0.435 0.000 0.714 192 K HN -0.019 nan 8.250 nan 0.000 0.440 193 E N 0.890 121.112 120.200 0.038 0.000 2.072 193 E HA -0.104 4.246 4.350 0.001 0.000 0.191 193 E C 1.860 178.503 176.600 0.072 0.000 0.985 193 E CA 1.239 57.682 56.400 0.072 0.000 0.801 193 E CB -0.201 29.526 29.700 0.044 0.000 0.750 193 E HN 0.310 nan 8.360 nan 0.000 0.452 194 A N 0.324 123.174 122.820 0.050 0.000 1.917 194 A HA -0.204 4.116 4.320 0.001 0.000 0.219 194 A C 2.213 179.834 177.584 0.062 0.000 1.182 194 A CA 1.458 53.524 52.037 0.047 0.000 0.633 194 A CB -0.740 18.281 19.000 0.035 0.000 0.819 194 A HN 0.261 nan 8.150 nan 0.000 0.448 195 L N -1.018 120.257 121.223 0.087 0.000 2.005 195 L HA -0.174 4.166 4.340 0.001 0.000 0.207 195 L C 2.582 179.519 176.870 0.113 0.000 1.072 195 L CA 1.730 56.633 54.840 0.105 0.000 0.744 195 L CB -0.497 41.672 42.059 0.183 0.000 0.895 195 L HN 0.312 nan 8.230 nan 0.000 0.433 196 K N 0.153 120.653 120.400 0.166 0.000 2.127 196 K HA -0.290 4.030 4.320 0.001 0.000 0.208 196 K C 2.134 178.779 176.600 0.075 0.000 1.047 196 K CA 1.689 58.044 56.287 0.112 0.000 0.927 196 K CB -0.139 32.444 32.500 0.137 0.000 0.716 196 K HN 0.014 nan 8.250 nan 0.000 0.450 197 K N 1.515 121.957 120.400 0.072 0.000 2.009 197 K HA -0.214 4.107 4.320 0.001 0.000 0.210 197 K C 1.988 178.618 176.600 0.049 0.000 1.049 197 K CA 1.944 58.262 56.287 0.053 0.000 0.929 197 K CB -0.022 32.506 32.500 0.047 0.000 0.714 197 K HN 0.295 nan 8.250 nan 0.000 0.440 198 Q N -0.703 119.128 119.800 0.051 0.000 2.354 198 Q HA 0.085 4.425 4.340 0.001 0.000 0.203 198 Q C 0.120 176.157 176.000 0.061 0.000 0.933 198 Q CA 0.539 56.372 55.803 0.050 0.000 0.901 198 Q CB 0.294 29.060 28.738 0.047 0.000 1.007 198 Q HN 0.178 nan 8.270 nan 0.000 0.495 199 L N 1.760 123.023 121.223 0.066 0.000 2.502 199 L HA 0.321 4.661 4.340 0.001 0.000 0.247 199 L C -2.142 174.783 176.870 0.093 0.000 1.180 199 L CA -1.578 53.327 54.840 0.108 0.000 0.956 199 L CB 1.446 43.575 42.059 0.116 0.000 1.282 199 L HN -0.086 nan 8.230 nan 0.000 0.470 200 P HA -0.014 nan 4.420 nan 0.000 0.220 200 P C 1.221 178.541 177.300 0.034 0.000 1.152 200 P CA 1.023 64.149 63.100 0.043 0.000 0.812 200 P CB 0.376 32.096 31.700 0.033 0.000 0.792 201 G N -0.109 108.718 108.800 0.045 0.000 2.574 201 G HA2 -0.279 3.681 3.960 0.001 0.000 0.286 201 G HA3 -0.279 3.681 3.960 0.001 0.000 0.286 201 G C 0.227 175.125 174.900 -0.004 0.000 1.212 201 G CA 0.486 45.596 45.100 0.015 0.000 0.979 201 G HN 0.408 nan 8.290 nan 0.000 0.557 202 V N -2.283 117.624 119.914 -0.012 0.000 2.112 202 V HA 0.812 4.932 4.120 0.001 0.000 0.271 202 V C 0.396 176.487 176.094 -0.005 0.000 1.465 202 V CA 1.305 63.597 62.300 -0.013 0.000 1.419 202 V CB -0.997 30.814 31.823 -0.019 0.000 1.409 202 V HN 2.024 nan 8.190 nan 0.000 0.495 203 K N 0.000 120.401 120.400 0.001 0.000 2.780 203 K HA 0.000 4.320 4.320 0.001 0.000 0.191 203 K CA 0.000 56.290 56.287 0.005 0.000 0.838 203 K CB 0.000 32.503 32.500 0.004 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543