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 1ebw_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.308 177.300 0.013 0.000 1.155 101 P CA 0.000 63.114 63.100 0.024 0.000 0.800 101 P CB 0.000 31.716 31.700 0.026 0.000 0.726 102 Q N 0.716 120.529 119.800 0.021 0.000 2.333 102 Q HA 0.666 5.015 4.340 0.014 0.000 0.268 102 Q C -1.170 174.847 176.000 0.028 0.000 1.007 102 Q CA -0.662 55.155 55.803 0.023 0.000 0.810 102 Q CB 1.107 29.864 28.738 0.032 0.000 1.264 102 Q HN 0.384 nan 8.270 nan 0.000 0.452 103 I N 4.023 124.605 120.570 0.020 0.000 2.362 103 I HA 0.275 4.454 4.170 0.014 0.000 0.289 103 I C 0.486 176.615 176.117 0.021 0.000 0.994 103 I CA -0.703 60.611 61.300 0.023 0.000 1.158 103 I CB 1.781 39.784 38.000 0.005 0.000 1.315 103 I HN 0.703 nan 8.210 nan 0.000 0.451 104 T N 3.628 118.214 114.554 0.053 0.000 2.816 104 T HA 0.484 4.842 4.350 0.014 0.000 0.282 104 T C 0.397 175.069 174.700 -0.048 0.000 0.993 104 T CA -0.607 61.515 62.100 0.036 0.000 0.994 104 T CB 1.307 70.314 68.868 0.231 0.000 1.025 104 T HN 0.474 nan 8.240 nan 0.000 0.529 105 L N -0.179 120.895 121.223 -0.248 0.000 3.110 105 L HA 0.340 4.689 4.340 0.014 0.000 0.266 105 L C 0.865 177.560 176.870 -0.293 0.000 1.257 105 L CA -0.575 54.115 54.840 -0.250 0.000 1.038 105 L CB -0.241 41.654 42.059 -0.272 0.000 1.395 105 L HN 0.755 nan 8.230 nan 0.000 0.566 106 W N 0.465 121.759 121.300 -0.010 0.000 2.465 106 W HA 0.009 4.678 4.660 0.014 0.000 0.268 106 W C 1.137 177.650 176.519 -0.011 0.000 1.242 106 W CA 0.261 57.600 57.345 -0.011 0.000 1.248 106 W CB 0.071 29.526 29.460 -0.008 0.000 1.118 106 W HN 0.217 nan 8.180 nan 0.000 0.587 107 Q N -0.499 119.392 119.800 0.152 0.000 2.496 107 Q HA 0.406 4.755 4.340 0.014 0.000 0.286 107 Q C -0.211 175.807 176.000 0.030 0.000 1.103 107 Q CA -1.230 54.625 55.803 0.086 0.000 0.813 107 Q CB 1.771 30.562 28.738 0.088 0.000 1.444 107 Q HN -0.168 nan 8.270 nan 0.000 0.443 108 R N 2.044 122.554 120.500 0.017 0.000 2.570 108 R HA 0.079 4.428 4.340 0.014 0.000 0.277 108 R C -1.937 174.363 176.300 -0.000 0.000 1.039 108 R CA -0.986 55.113 56.100 -0.003 0.000 1.065 108 R CB -0.010 30.288 30.300 -0.003 0.000 0.964 108 R HN 0.298 nan 8.270 nan 0.000 0.428 109 P HA 0.050 nan 4.420 nan 0.000 0.237 109 P C -0.716 176.580 177.300 -0.008 0.000 1.788 109 P CA 0.227 63.321 63.100 -0.010 0.000 1.061 109 P CB 0.059 31.746 31.700 -0.022 0.000 1.967 110 L N 2.735 123.958 121.223 -0.001 0.000 2.305 110 L HA 0.447 4.795 4.340 0.014 0.000 0.281 110 L C 0.930 177.801 176.870 0.001 0.000 1.085 110 L CA -0.740 54.099 54.840 -0.001 0.000 0.813 110 L CB 1.432 43.491 42.059 0.001 0.000 1.157 110 L HN 0.103 nan 8.230 nan 0.000 0.436 111 V N -0.623 119.291 119.914 -0.001 0.000 3.141 111 V HA 0.619 4.748 4.120 0.014 0.000 0.312 111 V C -0.146 175.950 176.094 0.003 0.000 1.157 111 V CA -0.644 61.658 62.300 0.002 0.000 1.041 111 V CB 1.960 33.782 31.823 -0.002 0.000 1.071 111 V HN 0.627 nan 8.190 nan 0.000 0.441 112 T N 3.913 118.472 114.554 0.008 0.000 2.806 112 T HA 0.709 5.067 4.350 0.014 0.000 0.290 112 T C -0.050 174.656 174.700 0.010 0.000 0.966 112 T CA 0.018 62.123 62.100 0.007 0.000 1.060 112 T CB 0.605 69.479 68.868 0.010 0.000 0.927 112 T HN 0.930 nan 8.240 nan 0.000 0.485 113 I N -0.194 120.379 120.570 0.005 0.000 2.846 113 I HA 0.768 4.946 4.170 0.014 0.000 0.307 113 I C -0.679 175.440 176.117 0.003 0.000 1.053 113 I CA -1.252 60.052 61.300 0.006 0.000 1.050 113 I CB 2.231 40.232 38.000 0.001 0.000 1.239 113 I HN 0.367 nan 8.210 nan 0.000 0.439 114 K N 5.101 125.504 120.400 0.004 0.000 2.463 114 K HA 0.698 5.026 4.320 0.014 0.000 0.255 114 K C -1.910 174.687 176.600 -0.006 0.000 0.942 114 K CA -0.666 55.620 56.287 -0.001 0.000 0.814 114 K CB 2.216 34.717 32.500 0.002 0.000 1.122 114 K HN 0.844 nan 8.250 nan 0.000 0.425 115 I N 2.552 123.113 120.570 -0.015 0.000 2.644 115 I HA 0.353 4.531 4.170 0.014 0.000 0.291 115 I C 0.272 176.371 176.117 -0.031 0.000 1.180 115 I CA 0.059 61.345 61.300 -0.024 0.000 1.040 115 I CB 1.874 39.855 38.000 -0.032 0.000 1.255 115 I HN 0.883 nan 8.210 nan 0.000 0.422 116 G N 4.589 113.370 108.800 -0.032 0.000 2.249 116 G HA2 -0.141 3.827 3.960 0.014 0.000 0.273 116 G HA3 -0.141 3.827 3.960 0.014 0.000 0.273 116 G C 1.043 175.928 174.900 -0.024 0.000 1.036 116 G CA 0.518 45.598 45.100 -0.034 0.000 0.824 116 G HN 2.113 nan 8.290 nan 0.000 0.504 117 G N -2.316 106.473 108.800 -0.017 0.000 2.168 117 G HA2 -0.245 3.724 3.960 0.014 0.000 0.263 117 G HA3 -0.245 3.724 3.960 0.014 0.000 0.263 117 G C 0.239 175.131 174.900 -0.013 0.000 0.977 117 G CA 1.233 46.326 45.100 -0.013 0.000 0.659 117 G HN 1.107 nan 8.290 nan 0.000 0.533 118 Q N -0.582 119.209 119.800 -0.016 0.000 2.306 118 Q HA 0.672 5.020 4.340 0.014 0.000 0.265 118 Q C 0.270 176.262 176.000 -0.013 0.000 1.022 118 Q CA -0.629 55.164 55.803 -0.016 0.000 0.853 118 Q CB 1.933 30.659 28.738 -0.021 0.000 1.327 118 Q HN 0.370 nan 8.270 nan 0.000 0.449 119 L N 1.893 123.110 121.223 -0.010 0.000 2.312 119 L HA 0.505 4.854 4.340 0.014 0.000 0.281 119 L C 0.136 177.001 176.870 -0.009 0.000 1.070 119 L CA -0.204 54.632 54.840 -0.007 0.000 0.805 119 L CB 0.819 42.876 42.059 -0.004 0.000 1.174 119 L HN 0.346 nan 8.230 nan 0.000 0.434 120 K N 2.256 122.650 120.400 -0.009 0.000 2.509 120 K HA 0.483 4.811 4.320 0.014 0.000 0.266 120 K C -1.282 175.314 176.600 -0.007 0.000 0.987 120 K CA -0.960 55.321 56.287 -0.010 0.000 0.868 120 K CB 2.572 35.062 32.500 -0.016 0.000 1.421 120 K HN 0.433 nan 8.250 nan 0.000 0.444 121 E N 0.665 120.860 120.200 -0.007 0.000 2.191 121 E HA 0.582 4.940 4.350 0.014 0.000 0.278 121 E C -1.155 175.440 176.600 -0.008 0.000 0.972 121 E CA -0.670 55.727 56.400 -0.005 0.000 0.804 121 E CB 1.979 31.677 29.700 -0.004 0.000 1.110 121 E HN 0.595 nan 8.360 nan 0.000 0.394 122 A N 2.568 125.383 122.820 -0.007 0.000 2.556 122 A HA 0.548 4.876 4.320 0.014 0.000 0.294 122 A C -1.641 175.937 177.584 -0.010 0.000 1.091 122 A CA -0.711 51.320 52.037 -0.010 0.000 0.704 122 A CB 1.281 20.275 19.000 -0.010 0.000 1.300 122 A HN 0.453 nan 8.150 nan 0.000 0.406 123 L N 1.226 122.441 121.223 -0.013 0.000 2.275 123 L HA 0.551 4.899 4.340 0.014 0.000 0.288 123 L C -0.765 176.094 176.870 -0.018 0.000 1.046 123 L CA -0.288 54.542 54.840 -0.016 0.000 0.805 123 L CB 0.822 42.870 42.059 -0.018 0.000 1.193 123 L HN 0.584 nan 8.230 nan 0.000 0.426 124 L N 5.062 126.273 121.223 -0.021 0.000 2.407 124 L HA 0.257 4.605 4.340 0.014 0.000 0.282 124 L C -0.400 176.454 176.870 -0.026 0.000 1.110 124 L CA -0.010 54.816 54.840 -0.024 0.000 0.863 124 L CB 0.229 42.272 42.059 -0.028 0.000 1.207 124 L HN 0.583 nan 8.230 nan 0.000 0.454 125 D N 2.109 122.494 120.400 -0.025 0.000 2.464 125 D HA 0.101 4.750 4.640 0.014 0.000 0.243 125 D C 1.230 177.514 176.300 -0.025 0.000 1.104 125 D CA -0.342 53.641 54.000 -0.027 0.000 0.883 125 D CB 1.485 42.269 40.800 -0.026 0.000 1.050 125 D HN 0.577 nan 8.370 nan 0.000 0.524 126 T N -0.256 114.282 114.554 -0.027 0.000 3.007 126 T HA 0.006 4.365 4.350 0.014 0.000 0.270 126 T C 1.642 176.328 174.700 -0.022 0.000 1.107 126 T CA 0.635 62.722 62.100 -0.021 0.000 1.118 126 T CB 0.079 68.935 68.868 -0.019 0.000 0.889 126 T HN 0.295 nan 8.240 nan 0.000 0.506 127 G N 0.520 109.303 108.800 -0.029 0.000 3.088 127 G HA2 0.520 4.489 3.960 0.014 0.000 0.212 127 G HA3 0.520 4.489 3.960 0.014 0.000 0.212 127 G C 0.344 175.225 174.900 -0.031 0.000 1.173 127 G CA -0.002 45.080 45.100 -0.031 0.000 0.779 127 G HN 0.813 nan 8.290 nan 0.000 0.540 128 A N 0.202 123.006 122.820 -0.026 0.000 2.303 128 A HA 0.560 4.888 4.320 0.014 0.000 0.320 128 A C 0.501 178.076 177.584 -0.015 0.000 1.192 128 A CA -0.503 51.520 52.037 -0.025 0.000 0.821 128 A CB 1.090 20.075 19.000 -0.024 0.000 1.188 128 A HN 0.012 nan 8.150 nan 0.000 0.492 129 D N 0.817 121.210 120.400 -0.013 0.000 2.144 129 D HA -0.034 4.614 4.640 0.014 0.000 0.200 129 D C 0.052 176.354 176.300 0.003 0.000 0.978 129 D CA 1.574 55.573 54.000 -0.003 0.000 0.833 129 D CB 0.282 41.082 40.800 0.001 0.000 0.961 129 D HN 0.628 nan 8.370 nan 0.000 0.470 130 D N -0.772 119.629 120.400 0.002 0.000 2.414 130 D HA 0.279 4.927 4.640 0.014 0.000 0.241 130 D C -0.363 175.941 176.300 0.007 0.000 1.008 130 D CA -0.313 53.693 54.000 0.010 0.000 1.001 130 D CB 1.518 42.329 40.800 0.018 0.000 1.277 130 D HN -0.264 nan 8.370 nan 0.000 0.538 131 T N 0.567 115.129 114.554 0.015 0.000 2.749 131 T HA 0.472 4.830 4.350 0.014 0.000 0.287 131 T C -0.253 174.457 174.700 0.016 0.000 0.970 131 T CA -0.497 61.610 62.100 0.011 0.000 0.980 131 T CB 0.894 69.771 68.868 0.015 0.000 0.924 131 T HN 0.039 nan 8.240 nan 0.000 0.456 132 V N 5.346 125.264 119.914 0.006 0.000 2.577 132 V HA 0.541 4.670 4.120 0.014 0.000 0.303 132 V C -0.401 175.691 176.094 -0.004 0.000 1.042 132 V CA -0.896 61.407 62.300 0.006 0.000 0.872 132 V CB 1.695 33.518 31.823 0.001 0.000 0.998 132 V HN 0.729 nan 8.190 nan 0.000 0.423 133 L N 2.625 123.844 121.223 -0.007 0.000 2.322 133 L HA 0.611 4.959 4.340 0.014 0.000 0.269 133 L C 0.344 177.198 176.870 -0.026 0.000 1.012 133 L CA -0.831 53.997 54.840 -0.020 0.000 0.815 133 L CB 2.072 44.113 42.059 -0.030 0.000 1.295 133 L HN 0.600 nan 8.230 nan 0.000 0.438 134 E N 0.500 120.682 120.200 -0.029 0.000 2.408 134 E HA -0.002 4.357 4.350 0.014 0.000 0.259 134 E C -0.437 176.137 176.600 -0.042 0.000 1.110 134 E CA -0.327 56.054 56.400 -0.031 0.000 0.929 134 E CB 0.499 30.182 29.700 -0.027 0.000 0.971 134 E HN 0.328 nan 8.360 nan 0.000 0.438 135 E N 2.574 122.748 120.200 -0.044 0.000 2.900 135 E HA -0.103 4.256 4.350 0.014 0.000 0.259 135 E C -0.682 175.882 176.600 -0.061 0.000 0.918 135 E CA 1.028 57.395 56.400 -0.055 0.000 0.960 135 E CB -0.022 29.648 29.700 -0.048 0.000 0.908 135 E HN 0.455 nan 8.360 nan 0.000 0.511 136 M N 0.959 120.510 119.600 -0.081 0.000 2.949 136 M HA 0.453 4.942 4.480 0.014 0.000 0.270 136 M C -1.179 175.049 176.300 -0.120 0.000 1.221 136 M CA -0.915 54.332 55.300 -0.089 0.000 0.818 136 M CB 1.440 33.984 32.600 -0.093 0.000 1.635 136 M HN 0.087 nan 8.290 nan 0.000 0.492 137 S N 1.593 117.226 115.700 -0.113 0.000 2.438 137 S HA 0.785 5.264 4.470 0.014 0.000 0.293 137 S C -0.741 173.745 174.600 -0.190 0.000 1.141 137 S CA -0.717 57.412 58.200 -0.119 0.000 1.080 137 S CB 0.566 63.730 63.200 -0.061 0.000 0.978 137 S HN 0.475 nan 8.310 nan 0.000 0.479 138 L N 3.475 124.512 121.223 -0.309 0.000 2.354 138 L HA 0.583 4.931 4.340 0.014 0.000 0.264 138 L C -2.353 174.415 176.870 -0.171 0.000 1.008 138 L CA -2.341 52.253 54.840 -0.411 0.000 0.819 138 L CB 1.777 43.238 42.059 -0.998 0.000 1.339 138 L HN 0.384 nan 8.230 nan 0.000 0.420 139 P HA 0.478 nan 4.420 nan 0.000 0.276 139 P C -0.047 177.382 177.300 0.215 0.000 1.252 139 P CA 0.148 63.295 63.100 0.078 0.000 0.802 139 P CB 0.883 32.610 31.700 0.044 0.000 1.035 140 G N 0.430 109.348 108.800 0.196 0.000 2.725 140 G HA2 -0.170 3.798 3.960 0.014 0.000 0.220 140 G HA3 -0.170 3.798 3.960 0.014 0.000 0.220 140 G C -0.794 174.255 174.900 0.248 0.000 1.357 140 G CA -0.793 44.428 45.100 0.202 0.000 0.866 140 G HN 0.651 nan 8.290 nan 0.000 0.548 141 R N -0.245 120.338 120.500 0.138 0.000 2.532 141 R HA 0.617 4.965 4.340 0.014 0.000 0.272 141 R C 0.359 176.645 176.300 -0.024 0.000 1.032 141 R CA -0.125 55.998 56.100 0.037 0.000 1.089 141 R CB 0.997 31.255 30.300 -0.069 0.000 1.098 141 R HN 0.728 nan 8.270 nan 0.000 0.526 142 W N 0.487 121.612 121.300 -0.292 0.000 2.820 142 W HA 0.592 5.255 4.660 0.006 0.000 0.350 142 W C -1.102 175.258 176.519 -0.265 0.000 1.116 142 W CA -0.995 56.042 57.345 -0.513 0.000 1.146 142 W CB 0.634 29.555 29.460 -0.899 0.000 1.433 142 W HN 0.131 nan 8.180 nan 0.000 0.561 143 K N 1.888 122.287 120.400 -0.001 0.000 2.340 143 K HA 0.531 4.859 4.320 0.014 0.000 0.244 143 K C -2.479 174.234 176.600 0.188 0.000 0.973 143 K CA -2.355 53.895 56.287 -0.062 0.000 0.828 143 K CB 2.029 34.499 32.500 -0.051 0.000 1.226 143 K HN 0.187 nan 8.250 nan 0.000 0.437 144 P HA 0.336 nan 4.420 nan 0.000 0.282 144 P C -1.010 176.369 177.300 0.132 0.000 1.249 144 P CA -0.410 62.825 63.100 0.225 0.000 0.806 144 P CB 1.347 33.136 31.700 0.150 0.000 0.984 145 K N 1.969 122.450 120.400 0.134 0.000 2.562 145 K HA 0.496 4.824 4.320 0.014 0.000 0.267 145 K C -1.193 175.471 176.600 0.107 0.000 0.938 145 K CA -0.666 55.682 56.287 0.100 0.000 0.840 145 K CB 1.709 34.263 32.500 0.090 0.000 1.390 145 K HN 0.372 nan 8.250 nan 0.000 0.428 146 M N 5.628 125.299 119.600 0.118 0.000 2.243 146 M HA 0.436 4.925 4.480 0.014 0.000 0.324 146 M C -0.515 175.930 176.300 0.241 0.000 1.031 146 M CA -0.777 54.627 55.300 0.174 0.000 0.949 146 M CB 1.143 33.829 32.600 0.143 0.000 1.615 146 M HN 0.587 nan 8.290 nan 0.000 0.430 147 I N -0.131 120.570 120.570 0.219 0.000 2.569 147 I HA 0.939 5.117 4.170 0.014 0.000 0.296 147 I C -0.065 175.983 176.117 -0.115 0.000 1.028 147 I CA -0.827 60.534 61.300 0.102 0.000 1.082 147 I CB 2.173 40.188 38.000 0.025 0.000 1.264 147 I HN 0.640 nan 8.210 nan 0.000 0.429 148 G N 2.685 111.195 108.800 -0.483 0.000 2.416 148 G HA2 0.725 4.694 3.960 0.014 0.000 0.329 148 G HA3 0.725 4.694 3.960 0.014 0.000 0.329 148 G C -0.504 174.074 174.900 -0.538 0.000 1.173 148 G CA -0.526 43.884 45.100 -1.150 0.000 0.929 148 G HN 1.058 nan 8.290 nan 0.000 0.475 149 G N 0.027 108.568 108.800 -0.431 0.000 3.247 149 G HA2 0.431 4.400 3.960 0.014 0.000 0.226 149 G HA3 0.431 4.400 3.960 0.014 0.000 0.226 149 G C 0.754 175.542 174.900 -0.186 0.000 1.220 149 G CA -0.493 44.468 45.100 -0.231 0.000 0.875 149 G HN 0.371 nan 8.290 nan 0.000 0.606 150 I N 1.172 121.673 120.570 -0.115 0.000 2.179 150 I HA -0.052 4.126 4.170 0.014 0.000 0.242 150 I C 2.639 178.719 176.117 -0.063 0.000 1.088 150 I CA 2.056 63.309 61.300 -0.078 0.000 1.357 150 I CB -1.049 36.918 38.000 -0.055 0.000 1.051 150 I HN 0.512 nan 8.210 nan 0.000 0.409 151 G N -0.659 108.105 108.800 -0.059 0.000 3.284 151 G HA2 0.463 4.432 3.960 0.014 0.000 0.236 151 G HA3 0.463 4.432 3.960 0.014 0.000 0.236 151 G C 0.708 175.599 174.900 -0.015 0.000 1.158 151 G CA 0.579 45.661 45.100 -0.029 0.000 0.774 151 G HN 0.690 nan 8.290 nan 0.000 0.545 152 G N -0.667 108.099 108.800 -0.057 0.000 2.280 152 G HA2 0.157 4.126 3.960 0.014 0.000 0.277 152 G HA3 0.157 4.126 3.960 0.014 0.000 0.277 152 G C -1.148 173.679 174.900 -0.123 0.000 1.288 152 G CA -1.089 44.020 45.100 0.016 0.000 1.075 152 G HN 0.166 nan 8.290 nan 0.000 0.480 153 F N 0.773 120.725 119.950 0.003 0.000 2.507 153 F HA 0.845 5.378 4.527 0.011 0.000 0.327 153 F C 0.973 176.775 175.800 0.004 0.000 1.068 153 F CA -0.512 57.491 58.000 0.005 0.000 0.965 153 F CB 1.876 40.880 39.000 0.007 0.000 1.192 153 F HN 0.648 nan 8.300 nan 0.000 0.476 154 I N -0.613 120.062 120.570 0.175 0.000 2.865 154 I HA 0.567 4.745 4.170 0.014 0.000 0.302 154 I C -1.158 175.023 176.117 0.107 0.000 1.140 154 I CA -1.175 60.187 61.300 0.103 0.000 1.021 154 I CB 2.164 40.189 38.000 0.042 0.000 1.233 154 I HN 0.290 nan 8.210 nan 0.000 0.427 155 K N 4.192 124.637 120.400 0.074 0.000 2.183 155 K HA 0.652 4.981 4.320 0.014 0.000 0.274 155 K C -0.989 175.631 176.600 0.033 0.000 1.009 155 K CA -0.297 56.031 56.287 0.068 0.000 0.888 155 K CB 1.631 34.168 32.500 0.062 0.000 1.078 155 K HN 0.731 nan 8.250 nan 0.000 0.459 156 V N 1.114 121.051 119.914 0.038 0.000 3.102 156 V HA 0.663 4.791 4.120 0.014 0.000 0.312 156 V C -0.671 175.412 176.094 -0.017 0.000 1.135 156 V CA -1.233 61.065 62.300 -0.004 0.000 1.022 156 V CB 1.825 33.661 31.823 0.021 0.000 1.056 156 V HN 0.716 nan 8.190 nan 0.000 0.436 157 R N 1.541 121.975 120.500 -0.110 0.000 2.346 157 R HA 0.510 4.858 4.340 0.014 0.000 0.311 157 R C -0.727 175.578 176.300 0.008 0.000 0.983 157 R CA -0.462 55.529 56.100 -0.181 0.000 0.880 157 R CB 1.839 31.712 30.300 -0.712 0.000 1.100 157 R HN 0.889 nan 8.270 nan 0.000 0.453 158 Q N 3.142 122.976 119.800 0.057 0.000 2.314 158 Q HA 0.250 4.599 4.340 0.014 0.000 0.259 158 Q C -1.508 174.448 176.000 -0.074 0.000 0.951 158 Q CA -0.508 55.328 55.803 0.055 0.000 0.909 158 Q CB 0.855 29.638 28.738 0.075 0.000 1.236 158 Q HN 0.501 nan 8.270 nan 0.000 0.444 159 Y N 1.957 122.323 120.300 0.111 0.000 2.393 159 Y HA 0.362 4.918 4.550 0.011 0.000 0.341 159 Y C -0.236 175.706 175.900 0.069 0.000 0.988 159 Y CA -0.813 57.348 58.100 0.103 0.000 1.078 159 Y CB 1.666 40.172 38.460 0.077 0.000 1.203 159 Y HN 0.570 nan 8.280 nan 0.000 0.453 160 D N 1.585 122.097 120.400 0.188 0.000 2.272 160 D HA 0.184 4.833 4.640 0.014 0.000 0.247 160 D C -0.427 175.937 176.300 0.108 0.000 0.990 160 D CA -0.526 53.546 54.000 0.120 0.000 0.931 160 D CB 1.591 42.437 40.800 0.076 0.000 1.195 160 D HN 0.602 nan 8.370 nan 0.000 0.477 161 Q N 0.156 120.002 119.800 0.077 0.000 2.452 161 Q HA -0.170 4.178 4.340 0.014 0.000 0.318 161 Q C -0.826 175.210 176.000 0.060 0.000 1.386 161 Q CA 0.265 56.104 55.803 0.059 0.000 0.872 161 Q CB -0.575 28.194 28.738 0.051 0.000 1.151 161 Q HN 0.335 nan 8.270 nan 0.000 0.417 162 I N 1.418 122.024 120.570 0.061 0.000 2.353 162 I HA 0.191 4.370 4.170 0.014 0.000 0.293 162 I C 0.362 176.494 176.117 0.026 0.000 0.992 162 I CA -0.687 60.638 61.300 0.041 0.000 1.268 162 I CB 1.039 39.060 38.000 0.035 0.000 1.387 162 I HN 0.230 nan 8.210 nan 0.000 0.478 163 L N 8.391 129.623 121.223 0.015 0.000 2.319 163 L HA 0.503 4.851 4.340 0.014 0.000 0.280 163 L C -0.515 176.359 176.870 0.007 0.000 1.099 163 L CA 0.349 55.197 54.840 0.013 0.000 0.828 163 L CB 0.503 42.568 42.059 0.010 0.000 1.150 163 L HN 0.540 nan 8.230 nan 0.000 0.442 164 I N 4.126 124.704 120.570 0.013 0.000 2.607 164 I HA 0.389 4.568 4.170 0.014 0.000 0.290 164 I C -1.155 174.975 176.117 0.021 0.000 1.129 164 I CA -0.491 60.816 61.300 0.010 0.000 1.042 164 I CB 1.779 39.784 38.000 0.008 0.000 1.242 164 I HN 0.723 nan 8.210 nan 0.000 0.421 165 E N 7.694 127.907 120.200 0.020 0.000 2.134 165 E HA 0.508 4.867 4.350 0.014 0.000 0.278 165 E C -1.365 175.259 176.600 0.040 0.000 0.959 165 E CA -0.665 55.755 56.400 0.035 0.000 0.783 165 E CB 1.356 31.071 29.700 0.025 0.000 1.095 165 E HN 0.523 nan 8.360 nan 0.000 0.399 166 I N 4.213 124.821 120.570 0.063 0.000 2.382 166 I HA 0.171 4.350 4.170 0.014 0.000 0.285 166 I C -0.030 176.139 176.117 0.087 0.000 1.007 166 I CA -0.807 60.523 61.300 0.049 0.000 1.142 166 I CB 1.326 39.338 38.000 0.020 0.000 1.289 166 I HN 0.725 nan 8.210 nan 0.000 0.453 167 C N 5.491 124.834 119.300 0.071 0.000 4.268 167 C HA -0.175 4.293 4.460 0.014 0.000 0.299 167 C C 1.653 176.763 174.990 0.200 0.000 1.429 167 C CA 0.897 59.975 59.018 0.101 0.000 2.018 167 C CB -2.396 25.382 27.740 0.062 0.000 1.277 167 C HN 1.306 nan 8.230 nan 0.000 0.767 168 G N -1.342 107.538 108.800 0.133 0.000 2.199 168 G HA2 -0.244 3.724 3.960 0.014 0.000 0.254 168 G HA3 -0.244 3.724 3.960 0.014 0.000 0.254 168 G C -0.296 174.621 174.900 0.029 0.000 0.982 168 G CA 0.631 45.775 45.100 0.074 0.000 0.632 168 G HN 0.845 nan 8.290 nan 0.000 0.529 169 H N 1.086 120.158 119.070 0.002 0.000 2.552 169 H HA 0.565 5.130 4.556 0.014 0.000 0.311 169 H C 0.438 175.768 175.328 0.003 0.000 1.071 169 H CA -0.191 55.858 56.048 0.003 0.000 1.307 169 H CB 0.944 30.709 29.762 0.004 0.000 1.416 169 H HN 0.197 nan 8.280 nan 0.000 0.464 170 K N 2.204 122.648 120.400 0.073 0.000 2.276 170 K HA 0.646 4.974 4.320 0.014 0.000 0.283 170 K C -0.475 176.159 176.600 0.057 0.000 1.044 170 K CA -0.510 55.806 56.287 0.049 0.000 0.944 170 K CB 1.179 33.690 32.500 0.019 0.000 1.012 170 K HN 0.663 nan 8.250 nan 0.000 0.472 171 A N 3.787 126.635 122.820 0.046 0.000 2.435 171 A HA 0.702 5.030 4.320 0.014 0.000 0.304 171 A C -0.900 176.702 177.584 0.030 0.000 1.064 171 A CA -0.820 51.241 52.037 0.040 0.000 0.727 171 A CB 0.968 19.991 19.000 0.039 0.000 1.284 171 A HN 0.696 nan 8.150 nan 0.000 0.415 172 I N 1.764 122.352 120.570 0.029 0.000 2.468 172 I HA 0.626 4.804 4.170 0.014 0.000 0.284 172 I C 0.460 176.596 176.117 0.032 0.000 1.038 172 I CA -0.148 61.169 61.300 0.029 0.000 1.083 172 I CB 1.855 39.871 38.000 0.026 0.000 1.223 172 I HN 0.917 nan 8.210 nan 0.000 0.443 173 G N 3.394 112.216 108.800 0.036 0.000 2.570 173 G HA2 0.360 4.329 3.960 0.014 0.000 0.310 173 G HA3 0.360 4.329 3.960 0.014 0.000 0.310 173 G C -1.189 173.744 174.900 0.054 0.000 1.266 173 G CA -0.387 44.738 45.100 0.041 0.000 0.825 173 G HN 0.266 nan 8.290 nan 0.000 0.483 174 T N 0.438 115.025 114.554 0.055 0.000 2.851 174 T HA 0.513 4.871 4.350 0.014 0.000 0.298 174 T C -0.299 174.446 174.700 0.075 0.000 0.977 174 T CA 0.098 62.242 62.100 0.074 0.000 1.126 174 T CB 1.189 70.096 68.868 0.064 0.000 0.916 174 T HN 0.490 nan 8.240 nan 0.000 0.529 175 V N 5.060 125.039 119.914 0.107 0.000 2.588 175 V HA 0.467 4.595 4.120 0.014 0.000 0.304 175 V C -0.270 175.911 176.094 0.146 0.000 1.042 175 V CA -0.909 61.448 62.300 0.094 0.000 0.877 175 V CB 1.806 33.666 31.823 0.061 0.000 0.996 175 V HN 0.716 nan 8.190 nan 0.000 0.425 176 L N 4.529 125.813 121.223 0.101 0.000 2.334 176 L HA 0.762 5.110 4.340 0.014 0.000 0.275 176 L C -0.761 176.157 176.870 0.080 0.000 1.036 176 L CA -0.886 54.019 54.840 0.108 0.000 0.807 176 L CB 1.971 44.069 42.059 0.066 0.000 1.231 176 L HN 0.333 nan 8.230 nan 0.000 0.438 177 V N 1.259 121.224 119.914 0.085 0.000 2.531 177 V HA 0.929 5.057 4.120 0.014 0.000 0.301 177 V C 0.211 176.292 176.094 -0.022 0.000 1.034 177 V CA -0.275 62.039 62.300 0.023 0.000 0.865 177 V CB 1.442 33.281 31.823 0.026 0.000 0.995 177 V HN 1.003 nan 8.190 nan 0.000 0.424 178 G N 4.496 113.278 108.800 -0.030 0.000 2.428 178 G HA2 0.499 4.467 3.960 0.014 0.000 0.304 178 G HA3 0.499 4.467 3.960 0.014 0.000 0.304 178 G C -3.064 171.818 174.900 -0.029 0.000 1.303 178 G CA -0.553 44.524 45.100 -0.038 0.000 0.825 178 G HN 0.406 nan 8.290 nan 0.000 0.484 179 P HA 0.156 nan 4.420 nan 0.000 0.232 179 P C 0.247 177.538 177.300 -0.015 0.000 1.738 179 P CA 0.400 63.489 63.100 -0.018 0.000 0.948 179 P CB -0.277 31.415 31.700 -0.012 0.000 1.943 180 T N 1.225 115.769 114.554 -0.017 0.000 2.909 180 T HA 0.288 4.647 4.350 0.014 0.000 0.289 180 T C -1.387 173.303 174.700 -0.018 0.000 1.005 180 T CA -1.765 60.324 62.100 -0.018 0.000 1.084 180 T CB 0.719 69.576 68.868 -0.018 0.000 0.975 180 T HN -0.029 nan 8.240 nan 0.000 0.509 181 P HA 0.086 nan 4.420 nan 0.000 0.221 181 P C -0.225 177.065 177.300 -0.016 0.000 1.150 181 P CA 0.531 63.621 63.100 -0.016 0.000 0.800 181 P CB 0.054 31.744 31.700 -0.017 0.000 0.787 182 V N -5.547 114.356 119.914 -0.018 0.000 3.178 182 V HA 0.482 4.610 4.120 0.014 0.000 0.302 182 V C -1.089 174.994 176.094 -0.017 0.000 1.262 182 V CA -1.404 60.886 62.300 -0.016 0.000 1.030 182 V CB 1.806 33.620 31.823 -0.016 0.000 1.074 182 V HN -0.276 nan 8.190 nan 0.000 0.438 183 N N 1.871 120.561 118.700 -0.016 0.000 2.475 183 N HA 0.523 5.272 4.740 0.014 0.000 0.267 183 N C -0.782 174.719 175.510 -0.015 0.000 1.169 183 N CA 0.244 53.285 53.050 -0.016 0.000 0.947 183 N CB 1.093 39.570 38.487 -0.016 0.000 1.061 183 N HN 0.724 nan 8.380 nan 0.000 0.466 184 I N 3.165 123.726 120.570 -0.014 0.000 2.436 184 I HA 0.285 4.463 4.170 0.014 0.000 0.289 184 I C -0.256 175.854 176.117 -0.011 0.000 1.010 184 I CA -0.719 60.573 61.300 -0.015 0.000 1.098 184 I CB 1.694 39.683 38.000 -0.017 0.000 1.266 184 I HN 0.159 nan 8.210 nan 0.000 0.434 185 I N 5.692 126.255 120.570 -0.012 0.000 2.306 185 I HA 0.338 4.516 4.170 0.014 0.000 0.288 185 I C 0.870 176.980 176.117 -0.011 0.000 1.036 185 I CA 0.056 61.350 61.300 -0.010 0.000 1.221 185 I CB 0.558 38.550 38.000 -0.012 0.000 1.385 185 I HN 0.608 nan 8.210 nan 0.000 0.472 186 G N 5.618 114.414 108.800 -0.006 0.000 2.537 186 G HA2 0.340 4.308 3.960 0.014 0.000 0.297 186 G HA3 0.340 4.308 3.960 0.014 0.000 0.297 186 G C 0.928 175.825 174.900 -0.005 0.000 1.310 186 G CA -0.517 44.579 45.100 -0.007 0.000 1.027 186 G HN 0.566 nan 8.290 nan 0.000 0.505 187 R N 0.132 120.629 120.500 -0.005 0.000 2.159 187 R HA -0.152 4.197 4.340 0.014 0.000 0.237 187 R C 2.389 178.690 176.300 0.002 0.000 1.131 187 R CA 1.507 57.606 56.100 -0.003 0.000 0.982 187 R CB -0.163 30.136 30.300 -0.002 0.000 0.868 187 R HN 0.714 nan 8.270 nan 0.000 0.453 188 N N 1.078 119.782 118.700 0.007 0.000 2.223 188 N HA -0.188 4.560 4.740 0.014 0.000 0.185 188 N C 1.516 177.033 175.510 0.012 0.000 1.016 188 N CA 1.431 54.488 53.050 0.012 0.000 0.863 188 N CB -0.231 38.267 38.487 0.018 0.000 0.983 188 N HN 0.307 nan 8.380 nan 0.000 0.429 189 L N -0.256 120.972 121.223 0.008 0.000 2.470 189 L HA 0.228 4.577 4.340 0.014 0.000 0.219 189 L C 2.369 179.238 176.870 -0.002 0.000 1.071 189 L CA 0.002 54.847 54.840 0.008 0.000 0.850 189 L CB -0.127 41.937 42.059 0.008 0.000 1.040 189 L HN -0.014 nan 8.230 nan 0.000 0.475 190 L N 0.299 121.516 121.223 -0.009 0.000 2.131 190 L HA -0.181 4.167 4.340 0.014 0.000 0.210 190 L C 2.769 179.629 176.870 -0.017 0.000 1.092 190 L CA 1.935 56.763 54.840 -0.020 0.000 0.759 190 L CB -0.903 41.144 42.059 -0.020 0.000 0.903 190 L HN 0.443 nan 8.230 nan 0.000 0.435 191 T N -3.900 110.650 114.554 -0.006 0.000 2.904 191 T HA -0.183 4.175 4.350 0.014 0.000 0.267 191 T C 1.763 176.466 174.700 0.004 0.000 1.059 191 T CA 0.731 62.830 62.100 -0.001 0.000 1.137 191 T CB -0.180 68.690 68.868 0.004 0.000 0.879 191 T HN 0.353 nan 8.240 nan 0.000 0.467 192 Q N 0.849 120.655 119.800 0.009 0.000 2.167 192 Q HA 0.076 4.424 4.340 0.014 0.000 0.202 192 Q C 2.271 178.289 176.000 0.030 0.000 0.970 192 Q CA 1.343 57.158 55.803 0.021 0.000 0.855 192 Q CB -0.362 28.391 28.738 0.025 0.000 0.911 192 Q HN 0.849 nan 8.270 nan 0.000 0.438 193 I N -4.365 116.209 120.570 0.007 0.000 3.793 193 I HA 0.356 4.534 4.170 0.014 0.000 0.315 193 I C 0.832 176.927 176.117 -0.036 0.000 1.275 193 I CA 0.484 61.777 61.300 -0.011 0.000 1.214 193 I CB 0.065 37.991 38.000 -0.123 0.000 1.018 193 I HN 0.117 nan 8.210 nan 0.000 0.439 194 G N 1.542 110.333 108.800 -0.014 0.000 2.160 194 G HA2 -0.300 3.669 3.960 0.014 0.000 0.244 194 G HA3 -0.300 3.669 3.960 0.014 0.000 0.244 194 G C 0.206 175.087 174.900 -0.030 0.000 1.022 194 G CA 0.090 45.183 45.100 -0.011 0.000 0.741 194 G HN 0.593 nan 8.290 nan 0.000 0.508 195 C N 1.776 121.051 119.300 -0.043 0.000 2.593 195 C HA 0.805 5.274 4.460 0.014 0.000 0.409 195 C C 1.182 176.159 174.990 -0.021 0.000 1.304 195 C CA 0.857 59.850 59.018 -0.042 0.000 2.007 195 C CB -0.260 27.449 27.740 -0.051 0.000 2.614 195 C HN 1.156 nan 8.230 nan 0.000 0.585 196 T N 4.539 119.084 114.554 -0.014 0.000 2.883 196 T HA 0.597 4.955 4.350 0.014 0.000 0.296 196 T C -0.916 173.790 174.700 0.011 0.000 1.117 196 T CA -0.811 61.288 62.100 -0.002 0.000 1.006 196 T CB 0.953 69.818 68.868 -0.005 0.000 1.191 196 T HN 0.615 nan 8.240 nan 0.000 0.508 197 L N 1.990 123.231 121.223 0.031 0.000 2.322 197 L HA 0.594 4.943 4.340 0.014 0.000 0.279 197 L C -0.056 176.869 176.870 0.091 0.000 1.036 197 L CA -0.889 53.995 54.840 0.072 0.000 0.807 197 L CB 1.141 43.264 42.059 0.106 0.000 1.226 197 L HN 0.703 nan 8.230 nan 0.000 0.433 198 N N 3.456 122.234 118.700 0.130 0.000 2.264 198 N HA 0.672 5.420 4.740 0.014 0.000 0.288 198 N C -1.265 174.383 175.510 0.230 0.000 1.094 198 N CA -0.316 52.782 53.050 0.080 0.000 0.817 198 N CB 2.975 41.474 38.487 0.020 0.000 1.604 198 N HN 0.432 nan 8.380 nan 0.000 0.473 199 F N 0.000 119.940 119.950 -0.017 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574