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 3nu4_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TIIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.312 177.300 0.019 0.000 1.155 101 P CA 0.000 63.121 63.100 0.035 0.000 0.800 101 P CB 0.000 31.721 31.700 0.034 0.000 0.726 102 Q N 0.963 120.779 119.800 0.026 0.000 2.400 102 Q HA 0.603 4.940 4.340 -0.006 0.000 0.255 102 Q C -0.930 175.090 176.000 0.033 0.000 1.008 102 Q CA -0.520 55.299 55.803 0.027 0.000 0.841 102 Q CB 0.595 29.354 28.738 0.034 0.000 1.220 102 Q HN 0.355 nan 8.270 nan 0.000 0.474 103 I N 4.095 124.679 120.570 0.023 0.000 2.330 103 I HA 0.251 4.417 4.170 -0.006 0.000 0.289 103 I C 0.673 176.802 176.117 0.021 0.000 1.001 103 I CA -0.651 60.665 61.300 0.026 0.000 1.193 103 I CB 1.592 39.598 38.000 0.010 0.000 1.345 103 I HN 0.637 nan 8.210 nan 0.000 0.461 104 T N 3.696 118.282 114.554 0.054 0.000 2.788 104 T HA 0.460 4.806 4.350 -0.006 0.000 0.280 104 T C 0.449 175.121 174.700 -0.047 0.000 0.984 104 T CA -0.526 61.589 62.100 0.026 0.000 0.972 104 T CB 1.267 70.262 68.868 0.211 0.000 1.039 104 T HN 0.497 nan 8.240 nan 0.000 0.530 105 L N -0.492 120.578 121.223 -0.254 0.000 3.122 105 L HA 0.336 4.672 4.340 -0.006 0.000 0.274 105 L C 1.042 177.745 176.870 -0.277 0.000 1.222 105 L CA -0.572 54.116 54.840 -0.253 0.000 1.028 105 L CB -0.119 41.774 42.059 -0.276 0.000 1.386 105 L HN 0.757 nan 8.230 nan 0.000 0.578 106 W N 1.724 123.018 121.300 -0.009 0.000 2.402 106 W HA -0.075 4.582 4.660 -0.006 0.000 0.286 106 W C 1.356 177.869 176.519 -0.009 0.000 1.221 106 W CA 0.403 57.743 57.345 -0.009 0.000 1.257 106 W CB 0.077 29.534 29.460 -0.006 0.000 1.120 106 W HN 0.097 nan 8.180 nan 0.000 0.551 107 K N 0.074 120.578 120.400 0.174 0.000 2.352 107 K HA 0.540 4.857 4.320 -0.006 0.000 0.240 107 K C -0.182 176.441 176.600 0.038 0.000 1.017 107 K CA -1.022 55.321 56.287 0.093 0.000 0.851 107 K CB 0.990 33.543 32.500 0.088 0.000 1.261 107 K HN -0.257 nan 8.250 nan 0.000 0.451 108 R N 1.329 121.842 120.500 0.022 0.000 2.538 108 R HA 0.059 4.395 4.340 -0.006 0.000 0.282 108 R C -1.891 174.412 176.300 0.005 0.000 1.009 108 R CA -1.164 54.938 56.100 0.003 0.000 1.063 108 R CB -0.021 30.280 30.300 0.001 0.000 0.945 108 R HN 0.487 nan 8.270 nan 0.000 0.414 109 P HA 0.069 nan 4.420 nan 0.000 0.237 109 P C -0.712 176.586 177.300 -0.003 0.000 1.788 109 P CA 0.199 63.297 63.100 -0.004 0.000 1.061 109 P CB 0.112 31.802 31.700 -0.017 0.000 1.967 110 L N 3.072 124.297 121.223 0.004 0.000 2.292 110 L HA 0.463 4.799 4.340 -0.006 0.000 0.284 110 L C 0.932 177.807 176.870 0.007 0.000 1.065 110 L CA -0.790 54.052 54.840 0.003 0.000 0.806 110 L CB 1.553 43.614 42.059 0.005 0.000 1.175 110 L HN 0.113 nan 8.230 nan 0.000 0.431 111 V N -0.565 119.353 119.914 0.005 0.000 3.126 111 V HA 0.615 4.731 4.120 -0.006 0.000 0.314 111 V C -0.062 176.038 176.094 0.010 0.000 1.138 111 V CA -0.676 61.631 62.300 0.011 0.000 1.034 111 V CB 1.927 33.757 31.823 0.012 0.000 1.075 111 V HN 0.631 nan 8.190 nan 0.000 0.442 112 T N 3.762 118.325 114.554 0.014 0.000 2.817 112 T HA 0.662 5.009 4.350 -0.006 0.000 0.293 112 T C 0.014 174.722 174.700 0.014 0.000 0.964 112 T CA 0.105 62.212 62.100 0.012 0.000 1.085 112 T CB 0.479 69.354 68.868 0.012 0.000 0.921 112 T HN 0.915 nan 8.240 nan 0.000 0.502 113 I N -0.177 120.397 120.570 0.008 0.000 2.797 113 I HA 0.780 4.946 4.170 -0.006 0.000 0.307 113 I C -0.558 175.561 176.117 0.003 0.000 1.033 113 I CA -1.261 60.044 61.300 0.008 0.000 1.071 113 I CB 2.060 40.062 38.000 0.003 0.000 1.255 113 I HN 0.359 nan 8.210 nan 0.000 0.445 114 K N 4.795 125.197 120.400 0.004 0.000 2.426 114 K HA 0.689 5.005 4.320 -0.006 0.000 0.254 114 K C -1.831 174.765 176.600 -0.008 0.000 0.936 114 K CA -0.681 55.604 56.287 -0.003 0.000 0.801 114 K CB 2.152 34.652 32.500 -0.000 0.000 1.139 114 K HN 0.826 nan 8.250 nan 0.000 0.424 115 I N 2.639 123.199 120.570 -0.017 0.000 2.607 115 I HA 0.368 4.534 4.170 -0.006 0.000 0.290 115 I C 0.343 176.440 176.117 -0.032 0.000 1.129 115 I CA 0.068 61.353 61.300 -0.026 0.000 1.042 115 I CB 1.844 39.824 38.000 -0.033 0.000 1.242 115 I HN 0.881 nan 8.210 nan 0.000 0.421 116 G N 4.500 113.280 108.800 -0.033 0.000 2.225 116 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.267 116 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.267 116 G C 1.053 175.939 174.900 -0.025 0.000 1.024 116 G CA 0.493 45.572 45.100 -0.035 0.000 0.784 116 G HN 2.103 nan 8.290 nan 0.000 0.507 117 G N -2.075 106.715 108.800 -0.018 0.000 2.162 117 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.260 117 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.260 117 G C 0.151 175.043 174.900 -0.014 0.000 0.976 117 G CA 1.217 46.309 45.100 -0.013 0.000 0.655 117 G HN 1.271 nan 8.290 nan 0.000 0.533 118 Q N -0.493 119.297 119.800 -0.017 0.000 2.312 118 Q HA 0.702 5.039 4.340 -0.006 0.000 0.263 118 Q C 0.251 176.243 176.000 -0.014 0.000 0.995 118 Q CA -0.808 54.986 55.803 -0.016 0.000 0.853 118 Q CB 1.954 30.680 28.738 -0.021 0.000 1.300 118 Q HN 0.328 nan 8.270 nan 0.000 0.448 119 L N 2.494 123.711 121.223 -0.010 0.000 2.349 119 L HA 0.444 4.780 4.340 -0.006 0.000 0.275 119 L C -0.113 176.752 176.870 -0.009 0.000 1.115 119 L CA -0.051 54.785 54.840 -0.007 0.000 0.820 119 L CB 0.437 42.493 42.059 -0.004 0.000 1.135 119 L HN 0.475 nan 8.230 nan 0.000 0.445 120 K N 1.941 122.336 120.400 -0.008 0.000 2.480 120 K HA 0.403 4.719 4.320 -0.006 0.000 0.258 120 K C -1.145 175.452 176.600 -0.006 0.000 0.990 120 K CA -0.893 55.388 56.287 -0.010 0.000 0.857 120 K CB 2.606 35.097 32.500 -0.015 0.000 1.384 120 K HN 0.446 nan 8.250 nan 0.000 0.446 121 E N 0.860 121.056 120.200 -0.006 0.000 2.249 121 E HA 0.546 4.892 4.350 -0.006 0.000 0.280 121 E C -1.461 175.135 176.600 -0.006 0.000 1.016 121 E CA -0.539 55.859 56.400 -0.004 0.000 0.830 121 E CB 1.248 30.945 29.700 -0.003 0.000 1.081 121 E HN 0.609 nan 8.360 nan 0.000 0.395 122 A N 3.804 126.621 122.820 -0.005 0.000 2.539 122 A HA 0.487 4.803 4.320 -0.006 0.000 0.296 122 A C -1.763 175.816 177.584 -0.008 0.000 1.073 122 A CA -0.782 51.251 52.037 -0.008 0.000 0.700 122 A CB 1.329 20.325 19.000 -0.008 0.000 1.296 122 A HN 0.557 nan 8.150 nan 0.000 0.405 123 L N 1.635 122.851 121.223 -0.011 0.000 2.275 123 L HA 0.543 4.879 4.340 -0.006 0.000 0.288 123 L C -0.734 176.126 176.870 -0.016 0.000 1.046 123 L CA -0.219 54.613 54.840 -0.013 0.000 0.805 123 L CB 0.616 42.665 42.059 -0.016 0.000 1.193 123 L HN 0.576 nan 8.230 nan 0.000 0.426 124 L N 5.041 126.253 121.223 -0.018 0.000 2.315 124 L HA 0.296 4.633 4.340 -0.006 0.000 0.283 124 L C -0.429 176.426 176.870 -0.025 0.000 1.089 124 L CA -0.067 54.760 54.840 -0.022 0.000 0.833 124 L CB 0.437 42.482 42.059 -0.025 0.000 1.170 124 L HN 0.588 nan 8.230 nan 0.000 0.442 125 D N 1.968 122.353 120.400 -0.024 0.000 2.420 125 D HA 0.103 4.739 4.640 -0.006 0.000 0.255 125 D C 1.143 177.427 176.300 -0.025 0.000 1.185 125 D CA -0.364 53.620 54.000 -0.027 0.000 0.904 125 D CB 1.413 42.197 40.800 -0.026 0.000 1.102 125 D HN 0.590 nan 8.370 nan 0.000 0.534 126 T N -0.428 114.110 114.554 -0.027 0.000 3.007 126 T HA 0.018 4.364 4.350 -0.006 0.000 0.270 126 T C 1.688 176.375 174.700 -0.022 0.000 1.107 126 T CA 0.710 62.797 62.100 -0.021 0.000 1.118 126 T CB 0.083 68.939 68.868 -0.019 0.000 0.889 126 T HN 0.286 nan 8.240 nan 0.000 0.506 127 G N 0.629 109.412 108.800 -0.028 0.000 2.985 127 G HA2 0.489 4.446 3.960 -0.006 0.000 0.209 127 G HA3 0.489 4.446 3.960 -0.006 0.000 0.209 127 G C 0.438 175.319 174.900 -0.032 0.000 1.165 127 G CA -0.000 45.082 45.100 -0.030 0.000 0.776 127 G HN 0.801 nan 8.290 nan 0.000 0.541 128 A N 0.542 123.345 122.820 -0.028 0.000 2.249 128 A HA 0.507 4.823 4.320 -0.006 0.000 0.314 128 A C 0.744 178.317 177.584 -0.018 0.000 1.290 128 A CA -0.488 51.532 52.037 -0.028 0.000 0.893 128 A CB 0.723 19.707 19.000 -0.027 0.000 1.165 128 A HN 0.061 nan 8.150 nan 0.000 0.530 129 D N 1.073 121.463 120.400 -0.016 0.000 2.178 129 D HA -0.063 4.573 4.640 -0.006 0.000 0.201 129 D C 0.053 176.355 176.300 0.002 0.000 0.980 129 D CA 1.576 55.574 54.000 -0.003 0.000 0.842 129 D CB 0.268 41.070 40.800 0.003 0.000 0.948 129 D HN 0.640 nan 8.370 nan 0.000 0.472 130 D N -0.686 119.714 120.400 0.001 0.000 2.423 130 D HA 0.248 4.884 4.640 -0.006 0.000 0.235 130 D C -0.391 175.911 176.300 0.005 0.000 1.011 130 D CA -0.377 53.629 54.000 0.009 0.000 0.963 130 D CB 1.682 42.491 40.800 0.016 0.000 1.349 130 D HN -0.274 nan 8.370 nan 0.000 0.508 131 T N 1.062 115.623 114.554 0.012 0.000 2.767 131 T HA 0.541 4.887 4.350 -0.006 0.000 0.288 131 T C 0.001 174.708 174.700 0.012 0.000 0.963 131 T CA -0.343 61.762 62.100 0.008 0.000 1.019 131 T CB 0.430 69.305 68.868 0.013 0.000 0.923 131 T HN 0.248 nan 8.240 nan 0.000 0.468 132 I N 5.188 125.759 120.570 0.002 0.000 2.569 132 I HA 0.649 4.815 4.170 -0.006 0.000 0.290 132 I C -1.130 174.980 176.117 -0.010 0.000 1.088 132 I CA -1.291 60.009 61.300 0.000 0.000 1.047 132 I CB 1.161 39.158 38.000 -0.005 0.000 1.237 132 I HN 0.697 nan 8.210 nan 0.000 0.421 133 I N 2.904 123.465 120.570 -0.015 0.000 2.846 133 I HA 0.596 4.763 4.170 -0.006 0.000 0.307 133 I C -0.556 175.541 176.117 -0.033 0.000 1.053 133 I CA -0.773 60.511 61.300 -0.026 0.000 1.050 133 I CB 1.886 39.866 38.000 -0.035 0.000 1.239 133 I HN 0.523 nan 8.210 nan 0.000 0.439 134 E N 1.594 121.773 120.200 -0.035 0.000 2.408 134 E HA 0.035 4.381 4.350 -0.006 0.000 0.259 134 E C -0.526 176.044 176.600 -0.050 0.000 1.110 134 E CA -0.291 56.087 56.400 -0.038 0.000 0.929 134 E CB 0.454 30.135 29.700 -0.032 0.000 0.971 134 E HN 0.568 nan 8.360 nan 0.000 0.438 135 E N 2.329 122.498 120.200 -0.051 0.000 2.652 135 E HA -0.021 4.326 4.350 -0.006 0.000 0.255 135 E C -0.691 175.869 176.600 -0.066 0.000 0.952 135 E CA 0.810 57.173 56.400 -0.062 0.000 0.947 135 E CB 0.043 29.711 29.700 -0.053 0.000 0.912 135 E HN 0.445 nan 8.360 nan 0.000 0.489 136 M N 1.528 121.075 119.600 -0.089 0.000 2.833 136 M HA 0.357 4.833 4.480 -0.006 0.000 0.270 136 M C -1.057 175.164 176.300 -0.132 0.000 1.209 136 M CA -0.927 54.316 55.300 -0.095 0.000 0.826 136 M CB 1.590 34.134 32.600 -0.093 0.000 1.657 136 M HN 0.207 nan 8.290 nan 0.000 0.492 137 S N 1.479 117.111 115.700 -0.113 0.000 2.474 137 S HA 0.672 5.138 4.470 -0.006 0.000 0.276 137 S C -0.919 173.567 174.600 -0.190 0.000 1.227 137 S CA -0.565 57.562 58.200 -0.122 0.000 1.050 137 S CB -0.174 62.989 63.200 -0.062 0.000 0.939 137 S HN 0.569 nan 8.310 nan 0.000 0.490 138 L N 6.304 127.335 121.223 -0.321 0.000 2.341 138 L HA 0.628 4.964 4.340 -0.006 0.000 0.267 138 L C -1.913 174.847 176.870 -0.183 0.000 1.009 138 L CA -2.216 52.388 54.840 -0.394 0.000 0.819 138 L CB 2.059 43.604 42.059 -0.856 0.000 1.323 138 L HN 0.531 nan 8.230 nan 0.000 0.425 139 P HA 0.432 nan 4.420 nan 0.000 0.276 139 P C -0.036 177.376 177.300 0.187 0.000 1.244 139 P CA 0.169 63.306 63.100 0.062 0.000 0.801 139 P CB 1.450 33.173 31.700 0.038 0.000 1.006 140 G N 1.226 110.141 108.800 0.192 0.000 2.698 140 G HA2 -0.146 3.810 3.960 -0.006 0.000 0.225 140 G HA3 -0.146 3.810 3.960 -0.006 0.000 0.225 140 G C -0.760 174.297 174.900 0.261 0.000 1.345 140 G CA -0.832 44.392 45.100 0.206 0.000 0.871 140 G HN 0.720 nan 8.290 nan 0.000 0.540 141 R N -0.100 120.492 120.500 0.154 0.000 2.531 141 R HA 0.519 4.855 4.340 -0.006 0.000 0.273 141 R C 0.485 176.794 176.300 0.015 0.000 1.070 141 R CA 0.127 56.261 56.100 0.058 0.000 1.112 141 R CB 0.821 31.093 30.300 -0.047 0.000 1.049 141 R HN 0.708 nan 8.270 nan 0.000 0.508 142 W N 1.451 122.575 121.300 -0.293 0.000 2.820 142 W HA 0.552 5.208 4.660 -0.007 0.000 0.350 142 W C -1.099 175.261 176.519 -0.265 0.000 1.116 142 W CA -1.143 55.894 57.345 -0.514 0.000 1.146 142 W CB 0.669 29.517 29.460 -1.019 0.000 1.433 142 W HN 0.518 nan 8.180 nan 0.000 0.561 143 K N 1.559 121.965 120.400 0.010 0.000 2.395 143 K HA 0.633 4.949 4.320 -0.006 0.000 0.247 143 K C -2.826 173.881 176.600 0.178 0.000 0.973 143 K CA -1.822 54.431 56.287 -0.058 0.000 0.828 143 K CB 2.541 35.009 32.500 -0.054 0.000 1.272 143 K HN 0.074 nan 8.250 nan 0.000 0.439 144 P HA 0.198 nan 4.420 nan 0.000 0.278 144 P C -1.507 175.870 177.300 0.127 0.000 1.238 144 P CA -0.347 62.874 63.100 0.201 0.000 0.794 144 P CB 1.219 32.984 31.700 0.108 0.000 0.955 145 K N 2.363 122.842 120.400 0.132 0.000 2.523 145 K HA 0.488 4.804 4.320 -0.006 0.000 0.257 145 K C -0.859 175.804 176.600 0.105 0.000 0.932 145 K CA -0.724 55.623 56.287 0.099 0.000 0.812 145 K CB 1.441 33.995 32.500 0.089 0.000 1.326 145 K HN 0.292 nan 8.250 nan 0.000 0.433 146 M N 5.678 125.348 119.600 0.117 0.000 2.157 146 M HA 0.395 4.871 4.480 -0.006 0.000 0.354 146 M C -0.189 176.239 176.300 0.214 0.000 1.170 146 M CA -0.634 54.770 55.300 0.173 0.000 1.060 146 M CB 0.365 33.071 32.600 0.176 0.000 1.615 146 M HN 0.605 nan 8.290 nan 0.000 0.460 147 I N -0.424 120.250 120.570 0.174 0.000 2.740 147 I HA 0.970 5.136 4.170 -0.006 0.000 0.303 147 I C 0.010 175.994 176.117 -0.222 0.000 1.044 147 I CA -0.888 60.441 61.300 0.047 0.000 1.064 147 I CB 2.329 40.323 38.000 -0.009 0.000 1.249 147 I HN 0.623 nan 8.210 nan 0.000 0.433 148 G N 2.360 110.795 108.800 -0.609 0.000 2.379 148 G HA2 0.703 4.659 3.960 -0.006 0.000 0.327 148 G HA3 0.703 4.659 3.960 -0.006 0.000 0.327 148 G C -0.505 174.081 174.900 -0.522 0.000 1.145 148 G CA -0.524 43.859 45.100 -1.196 0.000 0.905 148 G HN 1.087 nan 8.290 nan 0.000 0.466 149 G N 0.426 108.984 108.800 -0.403 0.000 3.222 149 G HA2 0.426 4.382 3.960 -0.006 0.000 0.263 149 G HA3 0.426 4.382 3.960 -0.006 0.000 0.263 149 G C 0.636 175.436 174.900 -0.166 0.000 1.312 149 G CA -0.525 44.445 45.100 -0.217 0.000 0.934 149 G HN 0.547 nan 8.290 nan 0.000 0.577 150 I N 0.487 120.996 120.570 -0.103 0.000 2.361 150 I HA 0.037 4.203 4.170 -0.006 0.000 0.251 150 I C 2.384 178.469 176.117 -0.053 0.000 1.133 150 I CA 2.228 63.486 61.300 -0.069 0.000 1.413 150 I CB -0.067 37.903 38.000 -0.050 0.000 1.073 150 I HN 0.463 nan 8.210 nan 0.000 0.424 151 G N -0.815 107.953 108.800 -0.052 0.000 2.939 151 G HA2 0.496 4.452 3.960 -0.006 0.000 0.210 151 G HA3 0.496 4.452 3.960 -0.006 0.000 0.210 151 G C 0.680 175.573 174.900 -0.010 0.000 1.160 151 G CA 0.434 45.519 45.100 -0.025 0.000 0.770 151 G HN 0.804 nan 8.290 nan 0.000 0.543 152 G N -1.099 107.676 108.800 -0.041 0.000 2.334 152 G HA2 0.173 4.129 3.960 -0.006 0.000 0.315 152 G HA3 0.173 4.129 3.960 -0.006 0.000 0.315 152 G C -1.198 173.666 174.900 -0.059 0.000 1.284 152 G CA -1.170 43.946 45.100 0.027 0.000 0.985 152 G HN 0.118 nan 8.290 nan 0.000 0.504 153 F N 0.696 120.648 119.950 0.004 0.000 2.399 153 F HA 0.776 5.303 4.527 -0.001 0.000 0.334 153 F C 1.152 176.956 175.800 0.007 0.000 1.097 153 F CA -0.133 57.870 58.000 0.006 0.000 1.076 153 F CB 1.595 40.599 39.000 0.007 0.000 1.162 153 F HN 0.606 nan 8.300 nan 0.000 0.495 154 I N 0.188 120.846 120.570 0.148 0.000 2.865 154 I HA 0.472 4.638 4.170 -0.006 0.000 0.302 154 I C -0.977 175.201 176.117 0.101 0.000 1.140 154 I CA -1.244 60.113 61.300 0.095 0.000 1.021 154 I CB 2.080 40.101 38.000 0.036 0.000 1.233 154 I HN 0.388 nan 8.210 nan 0.000 0.427 155 K N 5.103 125.551 120.400 0.080 0.000 2.297 155 K HA 0.519 4.836 4.320 -0.006 0.000 0.286 155 K C -0.937 175.693 176.600 0.049 0.000 1.053 155 K CA -0.146 56.187 56.287 0.077 0.000 0.940 155 K CB 1.194 33.739 32.500 0.075 0.000 1.019 155 K HN 0.766 nan 8.250 nan 0.000 0.475 156 V N 1.113 121.057 119.914 0.049 0.000 3.158 156 V HA 0.634 4.750 4.120 -0.006 0.000 0.311 156 V C -0.729 175.357 176.094 -0.013 0.000 1.181 156 V CA -1.336 60.964 62.300 -0.001 0.000 1.054 156 V CB 1.564 33.390 31.823 0.005 0.000 1.085 156 V HN 0.763 nan 8.190 nan 0.000 0.446 157 R N 1.392 121.811 120.500 -0.135 0.000 2.312 157 R HA 0.496 4.832 4.340 -0.006 0.000 0.311 157 R C -0.710 175.578 176.300 -0.020 0.000 1.004 157 R CA -0.387 55.569 56.100 -0.239 0.000 0.902 157 R CB 1.553 31.386 30.300 -0.779 0.000 1.073 157 R HN 0.883 nan 8.270 nan 0.000 0.457 158 Q N 3.358 123.191 119.800 0.057 0.000 2.347 158 Q HA 0.246 4.582 4.340 -0.006 0.000 0.262 158 Q C -1.547 174.441 176.000 -0.020 0.000 0.980 158 Q CA -0.581 55.264 55.803 0.070 0.000 0.867 158 Q CB 0.900 29.689 28.738 0.086 0.000 1.242 158 Q HN 0.512 nan 8.270 nan 0.000 0.453 159 Y N 2.126 122.495 120.300 0.115 0.000 2.352 159 Y HA 0.344 4.891 4.550 -0.005 0.000 0.339 159 Y C -0.229 175.715 175.900 0.073 0.000 0.992 159 Y CA -0.751 57.415 58.100 0.110 0.000 1.100 159 Y CB 1.521 40.028 38.460 0.079 0.000 1.192 159 Y HN 0.579 nan 8.280 nan 0.000 0.458 160 D N 1.773 122.289 120.400 0.193 0.000 2.217 160 D HA 0.195 4.832 4.640 -0.006 0.000 0.248 160 D C -0.314 176.052 176.300 0.110 0.000 1.008 160 D CA -0.442 53.631 54.000 0.121 0.000 0.914 160 D CB 1.465 42.313 40.800 0.080 0.000 1.182 160 D HN 0.587 nan 8.370 nan 0.000 0.451 161 Q N 0.024 119.871 119.800 0.078 0.000 2.463 161 Q HA -0.163 4.174 4.340 -0.006 0.000 0.299 161 Q C -0.743 175.292 176.000 0.058 0.000 1.353 161 Q CA 0.269 56.108 55.803 0.060 0.000 0.828 161 Q CB -0.556 28.213 28.738 0.052 0.000 1.157 161 Q HN 0.361 nan 8.270 nan 0.000 0.436 162 I N 1.166 121.771 120.570 0.059 0.000 2.365 162 I HA 0.250 4.416 4.170 -0.006 0.000 0.291 162 I C 0.950 177.081 176.117 0.024 0.000 1.004 162 I CA -0.362 60.962 61.300 0.039 0.000 1.311 162 I CB 0.985 39.005 38.000 0.033 0.000 1.401 162 I HN 0.186 nan 8.210 nan 0.000 0.491 163 I N 7.135 127.713 120.570 0.015 0.000 2.471 163 I HA 0.273 4.439 4.170 -0.006 0.000 0.286 163 I C 0.101 176.221 176.117 0.005 0.000 1.079 163 I CA 0.221 61.528 61.300 0.012 0.000 1.398 163 I CB 0.756 38.761 38.000 0.009 0.000 1.403 163 I HN 0.441 nan 8.210 nan 0.000 0.530 164 I N 6.153 126.730 120.570 0.011 0.000 2.692 164 I HA 0.319 4.485 4.170 -0.006 0.000 0.293 164 I C -1.037 175.092 176.117 0.019 0.000 1.200 164 I CA -0.398 60.908 61.300 0.009 0.000 1.036 164 I CB 2.064 40.068 38.000 0.007 0.000 1.258 164 I HN 0.587 nan 8.210 nan 0.000 0.421 165 E N 7.091 127.302 120.200 0.019 0.000 2.175 165 E HA 0.568 4.914 4.350 -0.006 0.000 0.278 165 E C -1.401 175.223 176.600 0.040 0.000 0.969 165 E CA -0.720 55.700 56.400 0.033 0.000 0.796 165 E CB 1.620 31.333 29.700 0.022 0.000 1.104 165 E HN 0.508 nan 8.360 nan 0.000 0.395 166 I N 3.580 124.191 120.570 0.068 0.000 2.420 166 I HA 0.304 4.470 4.170 -0.006 0.000 0.282 166 I C 0.165 176.343 176.117 0.101 0.000 1.019 166 I CA -0.363 60.972 61.300 0.059 0.000 1.130 166 I CB 1.698 39.719 38.000 0.034 0.000 1.262 166 I HN 0.773 nan 8.210 nan 0.000 0.454 167 A N 4.733 127.601 122.820 0.081 0.000 2.783 167 A HA -0.087 4.229 4.320 -0.006 0.000 0.292 167 A C 1.511 179.206 177.584 0.184 0.000 1.495 167 A CA 1.040 53.144 52.037 0.111 0.000 0.787 167 A CB -1.844 17.211 19.000 0.092 0.000 1.017 167 A HN 1.855 nan 8.150 nan 0.000 0.516 168 G N -2.375 106.489 108.800 0.106 0.000 2.176 168 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.253 168 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.253 168 G C -0.046 174.827 174.900 -0.045 0.000 0.979 168 G CA 0.651 45.766 45.100 0.025 0.000 0.641 168 G HN 1.541 nan 8.290 nan 0.000 0.530 169 H N 1.007 120.078 119.070 0.002 0.000 2.488 169 H HA 0.334 4.887 4.556 -0.006 0.000 0.322 169 H C 0.181 175.510 175.328 0.003 0.000 1.078 169 H CA -0.491 55.559 56.048 0.003 0.000 1.260 169 H CB 0.992 30.757 29.762 0.004 0.000 1.425 169 H HN 0.202 nan 8.280 nan 0.000 0.471 170 K N 2.028 122.475 120.400 0.078 0.000 2.322 170 K HA 0.480 4.797 4.320 -0.006 0.000 0.283 170 K C -0.352 176.283 176.600 0.059 0.000 1.042 170 K CA -0.296 56.021 56.287 0.051 0.000 0.958 170 K CB 0.996 33.509 32.500 0.021 0.000 0.984 170 K HN 0.575 nan 8.250 nan 0.000 0.473 171 A N 3.605 126.452 122.820 0.045 0.000 2.515 171 A HA 0.764 5.080 4.320 -0.006 0.000 0.296 171 A C -1.008 176.593 177.584 0.029 0.000 1.094 171 A CA -0.858 51.201 52.037 0.037 0.000 0.718 171 A CB 1.087 20.108 19.000 0.035 0.000 1.307 171 A HN 0.683 nan 8.150 nan 0.000 0.408 172 I N 1.070 121.656 120.570 0.028 0.000 2.529 172 I HA 0.631 4.797 4.170 -0.006 0.000 0.284 172 I C 0.341 176.476 176.117 0.031 0.000 1.088 172 I CA -0.143 61.174 61.300 0.028 0.000 1.062 172 I CB 1.972 39.988 38.000 0.026 0.000 1.218 172 I HN 1.016 nan 8.210 nan 0.000 0.442 173 G N 3.257 112.078 108.800 0.036 0.000 2.428 173 G HA2 0.327 4.283 3.960 -0.006 0.000 0.305 173 G HA3 0.327 4.283 3.960 -0.006 0.000 0.305 173 G C -1.269 173.663 174.900 0.054 0.000 1.260 173 G CA -0.445 44.680 45.100 0.041 0.000 0.853 173 G HN 0.268 nan 8.290 nan 0.000 0.480 174 T N 0.615 115.202 114.554 0.056 0.000 2.794 174 T HA 0.507 4.853 4.350 -0.006 0.000 0.296 174 T C -0.224 174.520 174.700 0.074 0.000 0.949 174 T CA 0.063 62.208 62.100 0.075 0.000 1.101 174 T CB 1.143 70.051 68.868 0.066 0.000 0.905 174 T HN 0.536 nan 8.240 nan 0.000 0.516 175 V N 5.592 125.569 119.914 0.105 0.000 2.487 175 V HA 0.431 4.547 4.120 -0.006 0.000 0.298 175 V C -0.032 176.149 176.094 0.145 0.000 1.028 175 V CA -0.918 61.435 62.300 0.089 0.000 0.860 175 V CB 1.502 33.355 31.823 0.050 0.000 0.991 175 V HN 0.725 nan 8.190 nan 0.000 0.427 176 L N 4.706 125.987 121.223 0.097 0.000 2.379 176 L HA 0.722 5.059 4.340 -0.006 0.000 0.269 176 L C -0.574 176.339 176.870 0.071 0.000 1.084 176 L CA -0.825 54.076 54.840 0.101 0.000 0.802 176 L CB 1.659 43.752 42.059 0.057 0.000 1.175 176 L HN 0.324 nan 8.230 nan 0.000 0.448 177 V N 1.010 120.965 119.914 0.068 0.000 2.531 177 V HA 0.926 5.043 4.120 -0.006 0.000 0.301 177 V C 0.257 176.327 176.094 -0.039 0.000 1.034 177 V CA -0.238 62.065 62.300 0.006 0.000 0.865 177 V CB 1.287 33.115 31.823 0.008 0.000 0.995 177 V HN 1.023 nan 8.190 nan 0.000 0.424 178 G N 5.061 113.837 108.800 -0.041 0.000 2.340 178 G HA2 0.498 4.454 3.960 -0.006 0.000 0.299 178 G HA3 0.498 4.454 3.960 -0.006 0.000 0.299 178 G C -3.337 171.542 174.900 -0.035 0.000 1.291 178 G CA -0.647 44.426 45.100 -0.045 0.000 0.841 178 G HN 0.410 nan 8.290 nan 0.000 0.500 179 P HA 0.279 nan 4.420 nan 0.000 0.260 179 P C -0.308 176.979 177.300 -0.023 0.000 1.651 179 P CA 0.337 63.422 63.100 -0.024 0.000 1.139 179 P CB 0.589 32.277 31.700 -0.019 0.000 1.756 180 T N 3.287 117.827 114.554 -0.024 0.000 2.888 180 T HA 0.432 4.778 4.350 -0.006 0.000 0.284 180 T C -1.358 173.329 174.700 -0.022 0.000 1.017 180 T CA -2.404 59.681 62.100 -0.024 0.000 1.022 180 T CB 1.098 69.951 68.868 -0.025 0.000 1.013 180 T HN 0.055 nan 8.240 nan 0.000 0.465 181 P HA 0.099 nan 4.420 nan 0.000 0.220 181 P C 0.247 177.537 177.300 -0.018 0.000 1.148 181 P CA 0.544 63.633 63.100 -0.019 0.000 0.803 181 P CB 0.294 31.982 31.700 -0.020 0.000 0.782 182 V N -0.645 119.258 119.914 -0.019 0.000 3.204 182 V HA 0.302 4.418 4.120 -0.006 0.000 0.298 182 V C -1.446 174.637 176.094 -0.019 0.000 1.328 182 V CA -1.122 61.167 62.300 -0.018 0.000 1.035 182 V CB 2.215 34.029 31.823 -0.016 0.000 1.095 182 V HN -0.174 nan 8.190 nan 0.000 0.442 183 N N 3.693 122.382 118.700 -0.018 0.000 2.483 183 N HA 0.389 5.125 4.740 -0.006 0.000 0.264 183 N C -0.721 174.779 175.510 -0.016 0.000 1.197 183 N CA 0.443 53.483 53.050 -0.018 0.000 0.927 183 N CB 0.790 39.266 38.487 -0.017 0.000 1.065 183 N HN 0.564 nan 8.380 nan 0.000 0.461 184 I N 3.093 123.654 120.570 -0.016 0.000 2.436 184 I HA 0.269 4.435 4.170 -0.006 0.000 0.289 184 I C -0.281 175.829 176.117 -0.012 0.000 1.010 184 I CA -0.750 60.541 61.300 -0.016 0.000 1.098 184 I CB 1.647 39.635 38.000 -0.019 0.000 1.266 184 I HN 0.164 nan 8.210 nan 0.000 0.434 185 I N 5.708 126.271 120.570 -0.012 0.000 2.297 185 I HA 0.378 4.544 4.170 -0.006 0.000 0.291 185 I C 0.819 176.929 176.117 -0.012 0.000 1.033 185 I CA 0.081 61.375 61.300 -0.010 0.000 1.253 185 I CB 0.431 38.425 38.000 -0.010 0.000 1.396 185 I HN 0.615 nan 8.210 nan 0.000 0.476 186 G N 5.814 114.609 108.800 -0.008 0.000 2.642 186 G HA2 0.420 4.376 3.960 -0.006 0.000 0.291 186 G HA3 0.420 4.376 3.960 -0.006 0.000 0.291 186 G C 0.836 175.733 174.900 -0.006 0.000 1.345 186 G CA -0.521 44.573 45.100 -0.009 0.000 1.043 186 G HN 0.530 nan 8.290 nan 0.000 0.528 187 R N 0.143 120.640 120.500 -0.005 0.000 2.120 187 R HA -0.119 4.218 4.340 -0.006 0.000 0.234 187 R C 2.438 178.739 176.300 0.001 0.000 1.123 187 R CA 1.408 57.506 56.100 -0.003 0.000 0.975 187 R CB -0.180 30.119 30.300 -0.001 0.000 0.866 187 R HN 0.685 nan 8.270 nan 0.000 0.446 188 N N 1.382 120.085 118.700 0.006 0.000 2.149 188 N HA -0.203 4.533 4.740 -0.006 0.000 0.188 188 N C 1.582 177.098 175.510 0.010 0.000 1.019 188 N CA 1.564 54.621 53.050 0.011 0.000 0.857 188 N CB -0.370 38.128 38.487 0.018 0.000 0.997 188 N HN 0.288 nan 8.380 nan 0.000 0.426 189 L N -0.194 121.033 121.223 0.007 0.000 2.354 189 L HA 0.202 4.538 4.340 -0.006 0.000 0.212 189 L C 2.474 179.341 176.870 -0.004 0.000 1.091 189 L CA 0.003 54.847 54.840 0.006 0.000 0.828 189 L CB -0.194 41.870 42.059 0.009 0.000 0.973 189 L HN 0.000 nan 8.230 nan 0.000 0.461 190 L N -0.255 120.962 121.223 -0.011 0.000 2.042 190 L HA -0.198 4.138 4.340 -0.006 0.000 0.210 190 L C 2.578 179.435 176.870 -0.022 0.000 1.076 190 L CA 1.536 56.361 54.840 -0.024 0.000 0.749 190 L CB -0.922 41.123 42.059 -0.024 0.000 0.893 190 L HN 0.239 nan 8.230 nan 0.000 0.432 191 T N -1.132 113.416 114.554 -0.010 0.000 2.788 191 T HA -0.202 4.144 4.350 -0.006 0.000 0.268 191 T C 1.907 176.606 174.700 -0.002 0.000 1.044 191 T CA 1.120 63.217 62.100 -0.006 0.000 1.139 191 T CB -0.133 68.735 68.868 0.001 0.000 0.867 191 T HN 0.377 nan 8.240 nan 0.000 0.454 192 Q N 0.497 120.299 119.800 0.004 0.000 2.170 192 Q HA -0.023 4.314 4.340 -0.006 0.000 0.203 192 Q C 2.298 178.308 176.000 0.017 0.000 0.976 192 Q CA 1.082 56.893 55.803 0.013 0.000 0.858 192 Q CB -0.355 28.395 28.738 0.020 0.000 0.907 192 Q HN 0.714 nan 8.270 nan 0.000 0.433 193 I N -3.984 116.584 120.570 -0.002 0.000 3.684 193 I HA 0.318 4.484 4.170 -0.006 0.000 0.304 193 I C 0.817 176.901 176.117 -0.055 0.000 1.278 193 I CA 0.612 61.900 61.300 -0.019 0.000 1.272 193 I CB -0.031 37.918 38.000 -0.084 0.000 1.029 193 I HN 0.156 nan 8.210 nan 0.000 0.458 194 G N 1.690 110.472 108.800 -0.031 0.000 2.149 194 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.235 194 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.235 194 G C 0.292 175.166 174.900 -0.044 0.000 1.018 194 G CA -0.020 45.066 45.100 -0.024 0.000 0.728 194 G HN 0.932 nan 8.290 nan 0.000 0.508 195 A N 0.169 122.955 122.820 -0.056 0.000 2.401 195 A HA 0.849 5.165 4.320 -0.006 0.000 0.259 195 A C 0.776 178.343 177.584 -0.028 0.000 1.103 195 A CA 1.034 53.039 52.037 -0.053 0.000 0.789 195 A CB 0.579 19.542 19.000 -0.062 0.000 1.035 195 A HN 1.873 nan 8.150 nan 0.000 0.491 196 T N 0.068 114.610 114.554 -0.021 0.000 2.906 196 T HA 0.661 5.007 4.350 -0.006 0.000 0.295 196 T C -0.526 174.176 174.700 0.005 0.000 1.075 196 T CA -0.729 61.367 62.100 -0.008 0.000 1.005 196 T CB 0.894 69.756 68.868 -0.010 0.000 1.136 196 T HN 0.444 nan 8.240 nan 0.000 0.498 197 L N 2.171 123.408 121.223 0.024 0.000 2.307 197 L HA 0.535 4.871 4.340 -0.006 0.000 0.282 197 L C 0.034 176.952 176.870 0.079 0.000 1.051 197 L CA -0.792 54.084 54.840 0.061 0.000 0.804 197 L CB 0.972 43.086 42.059 0.091 0.000 1.197 197 L HN 0.704 nan 8.230 nan 0.000 0.431 198 N N 3.818 122.582 118.700 0.106 0.000 2.249 198 N HA 0.629 5.366 4.740 -0.006 0.000 0.296 198 N C -1.255 174.370 175.510 0.192 0.000 1.051 198 N CA -0.318 52.767 53.050 0.058 0.000 0.815 198 N CB 2.771 41.267 38.487 0.016 0.000 1.487 198 N HN 0.351 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574