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 2f8g_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV 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 0.021 0.000 1.155 101 P CA 0.000 63.121 63.100 0.035 0.000 0.800 101 P CB 0.000 31.723 31.700 0.039 0.000 0.726 102 Q N 1.060 120.875 119.800 0.026 0.000 2.368 102 Q HA 0.619 4.957 4.340 -0.003 0.000 0.263 102 Q C -1.042 174.978 176.000 0.034 0.000 1.009 102 Q CA -0.576 55.243 55.803 0.026 0.000 0.818 102 Q CB 0.825 29.582 28.738 0.032 0.000 1.239 102 Q HN 0.379 nan 8.270 nan 0.000 0.464 103 I N 4.142 124.727 120.570 0.024 0.000 2.339 103 I HA 0.268 4.436 4.170 -0.003 0.000 0.290 103 I C 0.658 176.789 176.117 0.024 0.000 0.994 103 I CA -0.691 60.626 61.300 0.028 0.000 1.191 103 I CB 1.588 39.596 38.000 0.013 0.000 1.343 103 I HN 0.666 nan 8.210 nan 0.000 0.458 104 T N 3.595 118.183 114.554 0.056 0.000 2.788 104 T HA 0.473 4.821 4.350 -0.003 0.000 0.280 104 T C 0.459 175.133 174.700 -0.044 0.000 0.984 104 T CA -0.549 61.569 62.100 0.029 0.000 0.972 104 T CB 1.296 70.289 68.868 0.207 0.000 1.039 104 T HN 0.502 nan 8.240 nan 0.000 0.530 105 L N -0.638 120.437 121.223 -0.246 0.000 3.122 105 L HA 0.338 4.676 4.340 -0.003 0.000 0.274 105 L C 1.029 177.740 176.870 -0.265 0.000 1.222 105 L CA -0.547 54.146 54.840 -0.245 0.000 1.028 105 L CB -0.105 41.793 42.059 -0.268 0.000 1.386 105 L HN 0.749 nan 8.230 nan 0.000 0.578 106 W N 1.705 123.001 121.300 -0.006 0.000 2.425 106 W HA -0.052 4.606 4.660 -0.003 0.000 0.277 106 W C 1.326 177.841 176.519 -0.007 0.000 1.231 106 W CA 0.301 57.642 57.345 -0.008 0.000 1.248 106 W CB 0.099 29.556 29.460 -0.005 0.000 1.117 106 W HN 0.083 nan 8.180 nan 0.000 0.568 107 K N 0.004 120.511 120.400 0.177 0.000 2.352 107 K HA 0.521 4.839 4.320 -0.003 0.000 0.240 107 K C -0.050 176.574 176.600 0.041 0.000 1.017 107 K CA -1.044 55.301 56.287 0.096 0.000 0.851 107 K CB 0.969 33.522 32.500 0.089 0.000 1.261 107 K HN -0.287 nan 8.250 nan 0.000 0.451 108 R N 1.364 121.879 120.500 0.025 0.000 2.585 108 R HA 0.050 4.388 4.340 -0.003 0.000 0.275 108 R C -1.909 174.396 176.300 0.007 0.000 1.018 108 R CA -1.085 55.018 56.100 0.006 0.000 1.072 108 R CB 0.105 30.407 30.300 0.004 0.000 0.953 108 R HN 0.489 nan 8.270 nan 0.000 0.419 109 P HA 0.102 nan 4.420 nan 0.000 0.238 109 P C -0.661 176.639 177.300 0.000 0.000 1.794 109 P CA 0.136 63.236 63.100 -0.001 0.000 1.088 109 P CB 0.080 31.773 31.700 -0.012 0.000 1.923 110 L N 3.108 124.335 121.223 0.007 0.000 2.292 110 L HA 0.487 4.825 4.340 -0.003 0.000 0.284 110 L C 0.901 177.777 176.870 0.010 0.000 1.065 110 L CA -0.785 54.058 54.840 0.006 0.000 0.806 110 L CB 1.559 43.623 42.059 0.007 0.000 1.175 110 L HN 0.117 nan 8.230 nan 0.000 0.431 111 V N -0.668 119.251 119.914 0.008 0.000 3.141 111 V HA 0.601 4.719 4.120 -0.003 0.000 0.312 111 V C -0.087 176.014 176.094 0.012 0.000 1.157 111 V CA -0.672 61.636 62.300 0.013 0.000 1.041 111 V CB 1.913 33.745 31.823 0.016 0.000 1.071 111 V HN 0.630 nan 8.190 nan 0.000 0.441 112 T N 3.935 118.498 114.554 0.016 0.000 2.817 112 T HA 0.655 5.003 4.350 -0.003 0.000 0.293 112 T C 0.024 174.733 174.700 0.015 0.000 0.964 112 T CA 0.139 62.246 62.100 0.013 0.000 1.085 112 T CB 0.443 69.319 68.868 0.013 0.000 0.921 112 T HN 0.915 nan 8.240 nan 0.000 0.502 113 I N -0.117 120.458 120.570 0.009 0.000 2.797 113 I HA 0.779 4.947 4.170 -0.003 0.000 0.307 113 I C -0.560 175.558 176.117 0.003 0.000 1.033 113 I CA -1.233 60.072 61.300 0.009 0.000 1.071 113 I CB 2.077 40.080 38.000 0.004 0.000 1.255 113 I HN 0.374 nan 8.210 nan 0.000 0.445 114 K N 5.028 125.429 120.400 0.003 0.000 2.507 114 K HA 0.678 4.996 4.320 -0.003 0.000 0.252 114 K C -1.971 174.624 176.600 -0.008 0.000 0.943 114 K CA -0.652 55.633 56.287 -0.004 0.000 0.808 114 K CB 2.228 34.727 32.500 -0.001 0.000 1.142 114 K HN 0.853 nan 8.250 nan 0.000 0.426 115 I N 2.723 123.283 120.570 -0.017 0.000 2.607 115 I HA 0.355 4.523 4.170 -0.003 0.000 0.290 115 I C 0.358 176.455 176.117 -0.034 0.000 1.129 115 I CA 0.053 61.337 61.300 -0.027 0.000 1.042 115 I CB 1.854 39.834 38.000 -0.034 0.000 1.242 115 I HN 0.899 nan 8.210 nan 0.000 0.421 116 G N 4.593 113.372 108.800 -0.036 0.000 2.258 116 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.274 116 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.274 116 G C 1.045 175.930 174.900 -0.026 0.000 1.021 116 G CA 0.558 45.636 45.100 -0.036 0.000 0.798 116 G HN 2.080 nan 8.290 nan 0.000 0.507 117 G N -2.112 106.677 108.800 -0.019 0.000 2.184 117 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.264 117 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.264 117 G C 0.193 175.084 174.900 -0.014 0.000 0.975 117 G CA 1.156 46.247 45.100 -0.014 0.000 0.642 117 G HN 1.309 nan 8.290 nan 0.000 0.536 118 Q N -0.341 119.449 119.800 -0.017 0.000 2.312 118 Q HA 0.703 5.041 4.340 -0.003 0.000 0.263 118 Q C 0.103 176.094 176.000 -0.014 0.000 0.995 118 Q CA -0.852 54.942 55.803 -0.016 0.000 0.853 118 Q CB 2.037 30.762 28.738 -0.021 0.000 1.300 118 Q HN 0.322 nan 8.270 nan 0.000 0.448 119 L N 2.377 123.594 121.223 -0.010 0.000 2.326 119 L HA 0.456 4.794 4.340 -0.003 0.000 0.278 119 L C -0.084 176.781 176.870 -0.009 0.000 1.092 119 L CA -0.080 54.755 54.840 -0.007 0.000 0.810 119 L CB 0.449 42.505 42.059 -0.004 0.000 1.153 119 L HN 0.483 nan 8.230 nan 0.000 0.439 120 K N 1.875 122.271 120.400 -0.008 0.000 2.509 120 K HA 0.408 4.726 4.320 -0.003 0.000 0.266 120 K C -1.221 175.377 176.600 -0.004 0.000 0.987 120 K CA -0.898 55.384 56.287 -0.009 0.000 0.868 120 K CB 2.634 35.126 32.500 -0.013 0.000 1.421 120 K HN 0.449 nan 8.250 nan 0.000 0.444 121 E N 0.853 121.050 120.200 -0.004 0.000 2.216 121 E HA 0.579 4.927 4.350 -0.003 0.000 0.279 121 E C -1.502 175.095 176.600 -0.004 0.000 0.997 121 E CA -0.572 55.827 56.400 -0.002 0.000 0.817 121 E CB 1.328 31.027 29.700 -0.001 0.000 1.096 121 E HN 0.616 nan 8.360 nan 0.000 0.393 122 A N 3.744 126.563 122.820 -0.002 0.000 2.556 122 A HA 0.504 4.822 4.320 -0.003 0.000 0.294 122 A C -1.804 175.777 177.584 -0.005 0.000 1.091 122 A CA -0.790 51.245 52.037 -0.005 0.000 0.704 122 A CB 1.339 20.336 19.000 -0.005 0.000 1.300 122 A HN 0.557 nan 8.150 nan 0.000 0.406 123 L N 1.332 122.550 121.223 -0.008 0.000 2.275 123 L HA 0.530 4.868 4.340 -0.003 0.000 0.288 123 L C -0.658 176.204 176.870 -0.012 0.000 1.046 123 L CA -0.244 54.590 54.840 -0.010 0.000 0.805 123 L CB 0.585 42.636 42.059 -0.013 0.000 1.193 123 L HN 0.568 nan 8.230 nan 0.000 0.426 124 L N 5.090 126.305 121.223 -0.014 0.000 2.456 124 L HA 0.254 4.592 4.340 -0.003 0.000 0.277 124 L C -0.360 176.497 176.870 -0.021 0.000 1.124 124 L CA 0.072 54.901 54.840 -0.018 0.000 0.880 124 L CB 0.170 42.217 42.059 -0.020 0.000 1.192 124 L HN 0.577 nan 8.230 nan 0.000 0.463 125 D N 1.871 122.258 120.400 -0.020 0.000 2.420 125 D HA 0.104 4.742 4.640 -0.003 0.000 0.255 125 D C 1.142 177.429 176.300 -0.021 0.000 1.185 125 D CA -0.384 53.603 54.000 -0.023 0.000 0.904 125 D CB 1.448 42.234 40.800 -0.022 0.000 1.102 125 D HN 0.580 nan 8.370 nan 0.000 0.534 126 T N -0.308 114.233 114.554 -0.021 0.000 3.007 126 T HA 0.005 4.353 4.350 -0.003 0.000 0.270 126 T C 1.732 176.421 174.700 -0.017 0.000 1.107 126 T CA 0.772 62.863 62.100 -0.016 0.000 1.118 126 T CB 0.034 68.895 68.868 -0.012 0.000 0.889 126 T HN 0.295 nan 8.240 nan 0.000 0.506 127 G N 0.711 109.497 108.800 -0.023 0.000 2.920 127 G HA2 0.467 4.425 3.960 -0.003 0.000 0.208 127 G HA3 0.467 4.425 3.960 -0.003 0.000 0.208 127 G C 0.464 175.348 174.900 -0.027 0.000 1.159 127 G CA 0.042 45.126 45.100 -0.026 0.000 0.784 127 G HN 0.825 nan 8.290 nan 0.000 0.535 128 A N 0.457 123.263 122.820 -0.024 0.000 2.260 128 A HA 0.524 4.841 4.320 -0.003 0.000 0.314 128 A C 0.704 178.280 177.584 -0.013 0.000 1.257 128 A CA -0.489 51.534 52.037 -0.022 0.000 0.871 128 A CB 0.822 19.810 19.000 -0.021 0.000 1.166 128 A HN 0.047 nan 8.150 nan 0.000 0.522 129 D N 0.944 121.338 120.400 -0.010 0.000 2.144 129 D HA -0.053 4.585 4.640 -0.003 0.000 0.200 129 D C -0.272 176.031 176.300 0.005 0.000 0.978 129 D CA 1.556 55.556 54.000 -0.001 0.000 0.833 129 D CB 0.217 41.020 40.800 0.005 0.000 0.961 129 D HN 0.590 nan 8.370 nan 0.000 0.470 130 D N -0.071 120.332 120.400 0.005 0.000 2.498 130 D HA 0.188 4.826 4.640 -0.003 0.000 0.247 130 D C -0.325 175.980 176.300 0.009 0.000 1.070 130 D CA -0.276 53.731 54.000 0.013 0.000 0.842 130 D CB 1.689 42.500 40.800 0.019 0.000 1.361 130 D HN -0.265 nan 8.370 nan 0.000 0.484 131 T N 0.862 115.425 114.554 0.014 0.000 2.870 131 T HA 0.282 4.630 4.350 -0.003 0.000 0.300 131 T C -0.072 174.637 174.700 0.015 0.000 0.989 131 T CA -0.086 62.021 62.100 0.011 0.000 1.139 131 T CB 0.734 69.611 68.868 0.015 0.000 0.920 131 T HN 0.132 nan 8.240 nan 0.000 0.537 132 V N 6.424 126.342 119.914 0.006 0.000 2.623 132 V HA 0.741 4.859 4.120 -0.003 0.000 0.304 132 V C -0.764 175.327 176.094 -0.005 0.000 1.054 132 V CA -0.974 61.328 62.300 0.005 0.000 0.882 132 V CB 1.234 33.057 31.823 0.000 0.000 1.002 132 V HN 0.834 nan 8.190 nan 0.000 0.424 133 I N 2.303 122.869 120.570 -0.007 0.000 2.740 133 I HA 0.713 4.881 4.170 -0.003 0.000 0.303 133 I C -0.017 176.085 176.117 -0.024 0.000 1.044 133 I CA -0.858 60.431 61.300 -0.018 0.000 1.064 133 I CB 2.129 40.114 38.000 -0.024 0.000 1.249 133 I HN 0.569 nan 8.210 nan 0.000 0.433 134 E N 1.835 122.019 120.200 -0.027 0.000 2.422 134 E HA 0.001 4.349 4.350 -0.003 0.000 0.260 134 E C -0.434 176.142 176.600 -0.040 0.000 1.108 134 E CA -0.202 56.180 56.400 -0.030 0.000 0.943 134 E CB 0.398 30.082 29.700 -0.026 0.000 0.961 134 E HN 0.584 nan 8.360 nan 0.000 0.443 135 E N 2.293 122.467 120.200 -0.042 0.000 2.652 135 E HA -0.041 4.307 4.350 -0.003 0.000 0.255 135 E C -0.670 175.897 176.600 -0.056 0.000 0.952 135 E CA 0.885 57.254 56.400 -0.052 0.000 0.947 135 E CB 0.070 29.743 29.700 -0.046 0.000 0.912 135 E HN 0.456 nan 8.360 nan 0.000 0.489 136 M N 1.273 120.827 119.600 -0.076 0.000 2.790 136 M HA 0.411 4.889 4.480 -0.003 0.000 0.272 136 M C -1.308 174.921 176.300 -0.118 0.000 1.168 136 M CA -0.772 54.477 55.300 -0.085 0.000 0.829 136 M CB 1.554 34.102 32.600 -0.086 0.000 1.675 136 M HN 0.139 nan 8.290 nan 0.000 0.505 137 S N 2.016 117.653 115.700 -0.106 0.000 2.489 137 S HA 0.743 5.211 4.470 -0.003 0.000 0.277 137 S C -0.641 173.842 174.600 -0.196 0.000 1.230 137 S CA -0.619 57.510 58.200 -0.117 0.000 1.053 137 S CB 0.326 63.491 63.200 -0.057 0.000 0.955 137 S HN 0.482 nan 8.310 nan 0.000 0.488 138 L N 4.184 125.212 121.223 -0.326 0.000 2.354 138 L HA 0.598 4.936 4.340 -0.003 0.000 0.264 138 L C -2.157 174.587 176.870 -0.210 0.000 1.008 138 L CA -2.251 52.335 54.840 -0.423 0.000 0.819 138 L CB 2.048 43.556 42.059 -0.919 0.000 1.339 138 L HN 0.409 nan 8.230 nan 0.000 0.420 139 P HA 0.428 nan 4.420 nan 0.000 0.279 139 P C 0.006 177.412 177.300 0.177 0.000 1.252 139 P CA 0.190 63.319 63.100 0.049 0.000 0.811 139 P CB 1.358 33.075 31.700 0.029 0.000 1.035 140 G N 1.223 110.137 108.800 0.190 0.000 2.681 140 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.220 140 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.220 140 G C -0.698 174.365 174.900 0.271 0.000 1.353 140 G CA -0.716 44.508 45.100 0.206 0.000 0.872 140 G HN 0.733 nan 8.290 nan 0.000 0.557 141 R N -0.136 120.464 120.500 0.165 0.000 2.528 141 R HA 0.572 4.910 4.340 -0.003 0.000 0.271 141 R C 0.387 176.703 176.300 0.026 0.000 1.056 141 R CA -0.013 56.125 56.100 0.063 0.000 1.117 141 R CB 0.937 31.210 30.300 -0.044 0.000 1.085 141 R HN 0.727 nan 8.270 nan 0.000 0.530 142 W N 1.091 122.221 121.300 -0.283 0.000 2.820 142 W HA 0.534 5.192 4.660 -0.004 0.000 0.350 142 W C -1.133 175.234 176.519 -0.254 0.000 1.116 142 W CA -1.125 55.920 57.345 -0.499 0.000 1.146 142 W CB 0.622 29.497 29.460 -0.976 0.000 1.433 142 W HN 0.508 nan 8.180 nan 0.000 0.561 143 K N 1.515 121.931 120.400 0.026 0.000 2.328 143 K HA 0.636 4.954 4.320 -0.003 0.000 0.246 143 K C -2.773 173.941 176.600 0.190 0.000 0.955 143 K CA -1.849 54.416 56.287 -0.036 0.000 0.817 143 K CB 2.377 34.853 32.500 -0.040 0.000 1.208 143 K HN 0.044 nan 8.250 nan 0.000 0.432 144 P HA 0.209 nan 4.420 nan 0.000 0.278 144 P C -1.400 175.979 177.300 0.132 0.000 1.238 144 P CA -0.351 62.873 63.100 0.207 0.000 0.794 144 P CB 1.086 32.852 31.700 0.110 0.000 0.955 145 K N 1.807 122.288 120.400 0.134 0.000 2.562 145 K HA 0.502 4.820 4.320 -0.003 0.000 0.267 145 K C -1.141 175.524 176.600 0.108 0.000 0.938 145 K CA -0.639 55.709 56.287 0.102 0.000 0.840 145 K CB 1.851 34.405 32.500 0.091 0.000 1.390 145 K HN 0.427 nan 8.250 nan 0.000 0.428 146 M N 5.011 124.685 119.600 0.124 0.000 2.364 146 M HA 0.508 4.986 4.480 -0.003 0.000 0.334 146 M C -0.437 176.013 176.300 0.250 0.000 1.107 146 M CA -1.005 54.410 55.300 0.192 0.000 0.988 146 M CB 1.513 34.222 32.600 0.182 0.000 1.673 146 M HN 0.535 nan 8.290 nan 0.000 0.441 147 I N -0.790 119.912 120.570 0.220 0.000 2.689 147 I HA 0.973 5.141 4.170 -0.003 0.000 0.299 147 I C -0.409 175.592 176.117 -0.193 0.000 1.059 147 I CA -0.792 60.550 61.300 0.071 0.000 1.055 147 I CB 2.227 40.230 38.000 0.004 0.000 1.243 147 I HN 0.673 nan 8.210 nan 0.000 0.425 148 G N 2.700 111.135 108.800 -0.608 0.000 2.530 148 G HA2 0.724 4.682 3.960 -0.003 0.000 0.316 148 G HA3 0.724 4.682 3.960 -0.003 0.000 0.316 148 G C -0.638 173.903 174.900 -0.599 0.000 1.298 148 G CA -0.580 43.719 45.100 -1.335 0.000 0.948 148 G HN 1.085 nan 8.290 nan 0.000 0.486 149 G N -0.464 108.084 108.800 -0.420 0.000 3.222 149 G HA2 0.743 4.701 3.960 -0.003 0.000 0.263 149 G HA3 0.743 4.701 3.960 -0.003 0.000 0.263 149 G C -0.064 174.732 174.900 -0.174 0.000 1.312 149 G CA 0.028 44.991 45.100 -0.229 0.000 0.934 149 G HN 1.521 nan 8.290 nan 0.000 0.577 150 V N -0.979 118.871 119.914 -0.107 0.000 2.585 150 V HA 0.531 4.649 4.120 -0.003 0.000 0.296 150 V C 1.282 177.341 176.094 -0.059 0.000 1.035 150 V CA 1.131 63.389 62.300 -0.070 0.000 1.084 150 V CB 0.366 32.160 31.823 -0.048 0.000 0.953 150 V HN 2.567 nan 8.190 nan 0.000 0.483 151 G N 2.286 111.062 108.800 -0.039 0.000 2.258 151 G HA2 0.244 4.202 3.960 -0.003 0.000 0.233 151 G HA3 0.244 4.202 3.960 -0.003 0.000 0.233 151 G C 1.478 176.373 174.900 -0.009 0.000 1.006 151 G CA 0.332 45.419 45.100 -0.021 0.000 0.620 151 G HN 2.928 nan 8.290 nan 0.000 0.511 152 G N -1.322 107.454 108.800 -0.039 0.000 2.298 152 G HA2 0.424 4.382 3.960 -0.003 0.000 0.309 152 G HA3 0.424 4.382 3.960 -0.003 0.000 0.309 152 G C -0.669 174.189 174.900 -0.070 0.000 1.279 152 G CA -0.166 44.953 45.100 0.031 0.000 1.042 152 G HN 1.050 nan 8.290 nan 0.000 0.480 153 F N 0.717 120.669 119.950 0.003 0.000 2.470 153 F HA 0.819 5.346 4.527 -0.001 0.000 0.329 153 F C 1.046 176.848 175.800 0.004 0.000 1.072 153 F CA -0.237 57.766 58.000 0.004 0.000 0.989 153 F CB 1.794 40.797 39.000 0.006 0.000 1.193 153 F HN 0.628 nan 8.300 nan 0.000 0.481 154 I N -1.148 119.525 120.570 0.171 0.000 2.828 154 I HA 0.566 4.734 4.170 -0.003 0.000 0.302 154 I C -1.366 174.822 176.117 0.119 0.000 1.101 154 I CA -1.212 60.154 61.300 0.110 0.000 1.031 154 I CB 2.261 40.288 38.000 0.045 0.000 1.231 154 I HN 0.389 nan 8.210 nan 0.000 0.427 155 K N 3.472 123.921 120.400 0.082 0.000 2.249 155 K HA 0.609 4.927 4.320 -0.003 0.000 0.280 155 K C -0.496 176.122 176.600 0.030 0.000 1.033 155 K CA -0.608 55.721 56.287 0.069 0.000 0.946 155 K CB 1.852 34.390 32.500 0.064 0.000 1.005 155 K HN 0.588 nan 8.250 nan 0.000 0.469 156 V N -0.486 119.445 119.914 0.028 0.000 3.141 156 V HA 0.557 4.675 4.120 -0.003 0.000 0.312 156 V C -0.853 175.205 176.094 -0.060 0.000 1.157 156 V CA -1.369 60.917 62.300 -0.023 0.000 1.041 156 V CB 1.926 33.754 31.823 0.008 0.000 1.071 156 V HN 0.677 nan 8.190 nan 0.000 0.441 157 R N 1.601 121.990 120.500 -0.185 0.000 2.255 157 R HA 0.472 4.810 4.340 -0.003 0.000 0.326 157 R C -0.641 175.625 176.300 -0.057 0.000 0.986 157 R CA -0.398 55.513 56.100 -0.316 0.000 0.847 157 R CB 1.660 31.410 30.300 -0.917 0.000 1.111 157 R HN 0.888 nan 8.270 nan 0.000 0.452 158 Q N 3.550 123.378 119.800 0.047 0.000 2.331 158 Q HA 0.199 4.537 4.340 -0.003 0.000 0.257 158 Q C -1.446 174.544 176.000 -0.016 0.000 0.957 158 Q CA -0.460 55.380 55.803 0.063 0.000 0.923 158 Q CB 0.697 29.485 28.738 0.084 0.000 1.212 158 Q HN 0.500 nan 8.270 nan 0.000 0.443 159 Y N 2.407 122.777 120.300 0.116 0.000 2.331 159 Y HA 0.319 4.868 4.550 -0.002 0.000 0.338 159 Y C -0.181 175.763 175.900 0.073 0.000 0.992 159 Y CA -0.783 57.383 58.100 0.110 0.000 1.121 159 Y CB 1.422 39.930 38.460 0.080 0.000 1.184 159 Y HN 0.580 nan 8.280 nan 0.000 0.469 160 D N 1.879 122.397 120.400 0.195 0.000 2.217 160 D HA 0.170 4.808 4.640 -0.003 0.000 0.248 160 D C -0.210 176.157 176.300 0.111 0.000 1.008 160 D CA -0.412 53.663 54.000 0.124 0.000 0.914 160 D CB 1.455 42.304 40.800 0.082 0.000 1.182 160 D HN 0.601 nan 8.370 nan 0.000 0.451 161 Q N 0.025 119.873 119.800 0.078 0.000 2.468 161 Q HA -0.163 4.175 4.340 -0.003 0.000 0.289 161 Q C -0.793 175.242 176.000 0.058 0.000 1.299 161 Q CA 0.242 56.081 55.803 0.060 0.000 0.838 161 Q CB -0.548 28.221 28.738 0.052 0.000 1.195 161 Q HN 0.361 nan 8.270 nan 0.000 0.456 162 I N 1.285 121.890 120.570 0.059 0.000 2.365 162 I HA 0.251 4.419 4.170 -0.003 0.000 0.291 162 I C 0.952 177.082 176.117 0.022 0.000 1.004 162 I CA -0.352 60.970 61.300 0.036 0.000 1.311 162 I CB 0.951 38.968 38.000 0.028 0.000 1.401 162 I HN 0.179 nan 8.210 nan 0.000 0.491 163 I N 7.164 127.741 120.570 0.012 0.000 2.471 163 I HA 0.279 4.447 4.170 -0.003 0.000 0.286 163 I C 0.120 176.239 176.117 0.004 0.000 1.079 163 I CA 0.208 61.514 61.300 0.010 0.000 1.398 163 I CB 0.720 38.725 38.000 0.007 0.000 1.403 163 I HN 0.440 nan 8.210 nan 0.000 0.530 164 I N 6.309 126.885 120.570 0.010 0.000 2.644 164 I HA 0.291 4.459 4.170 -0.003 0.000 0.291 164 I C -0.908 175.220 176.117 0.018 0.000 1.180 164 I CA -0.423 60.882 61.300 0.008 0.000 1.040 164 I CB 1.986 39.990 38.000 0.006 0.000 1.255 164 I HN 0.635 nan 8.210 nan 0.000 0.422 165 E N 7.772 127.983 120.200 0.017 0.000 2.197 165 E HA 0.553 4.901 4.350 -0.003 0.000 0.281 165 E C -1.523 175.100 176.600 0.037 0.000 0.995 165 E CA -0.606 55.812 56.400 0.030 0.000 0.808 165 E CB 1.389 31.100 29.700 0.019 0.000 1.093 165 E HN 0.580 nan 8.360 nan 0.000 0.394 166 I N 3.971 124.580 120.570 0.064 0.000 2.439 166 I HA 0.327 4.495 4.170 -0.003 0.000 0.283 166 I C 0.158 176.337 176.117 0.104 0.000 1.023 166 I CA -0.537 60.798 61.300 0.059 0.000 1.100 166 I CB 1.801 39.825 38.000 0.039 0.000 1.238 166 I HN 0.820 nan 8.210 nan 0.000 0.445 167 A N 4.720 127.589 122.820 0.082 0.000 2.748 167 A HA -0.099 4.219 4.320 -0.003 0.000 0.297 167 A C 1.495 179.185 177.584 0.176 0.000 1.508 167 A CA 1.094 53.198 52.037 0.111 0.000 0.799 167 A CB -1.854 17.205 19.000 0.097 0.000 1.011 167 A HN 1.915 nan 8.150 nan 0.000 0.500 168 G N -2.724 106.134 108.800 0.096 0.000 2.179 168 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.260 168 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.260 168 G C -0.115 174.745 174.900 -0.066 0.000 0.977 168 G CA 1.010 46.117 45.100 0.012 0.000 0.641 168 G HN 1.730 nan 8.290 nan 0.000 0.533 169 H N -0.104 118.967 119.070 0.002 0.000 2.459 169 H HA 0.603 5.157 4.556 -0.003 0.000 0.332 169 H C 0.287 175.616 175.328 0.002 0.000 1.094 169 H CA -0.245 55.804 56.048 0.002 0.000 1.224 169 H CB 1.542 31.306 29.762 0.003 0.000 1.449 169 H HN 0.330 nan 8.280 nan 0.000 0.484 170 K N 2.158 122.608 120.400 0.084 0.000 2.276 170 K HA 0.660 4.978 4.320 -0.003 0.000 0.283 170 K C -1.003 175.632 176.600 0.059 0.000 1.044 170 K CA -0.412 55.906 56.287 0.052 0.000 0.944 170 K CB 0.636 33.150 32.500 0.023 0.000 1.012 170 K HN 0.682 nan 8.250 nan 0.000 0.472 171 A N 4.714 127.561 122.820 0.045 0.000 2.454 171 A HA 0.766 5.084 4.320 -0.003 0.000 0.302 171 A C -1.176 176.424 177.584 0.028 0.000 1.079 171 A CA -0.966 51.093 52.037 0.036 0.000 0.731 171 A CB 0.910 19.931 19.000 0.034 0.000 1.299 171 A HN 0.718 nan 8.150 nan 0.000 0.413 172 I N 1.234 121.820 120.570 0.027 0.000 2.497 172 I HA 0.638 4.806 4.170 -0.003 0.000 0.284 172 I C 0.361 176.496 176.117 0.030 0.000 1.060 172 I CA -0.131 61.185 61.300 0.027 0.000 1.071 172 I CB 1.924 39.939 38.000 0.025 0.000 1.216 172 I HN 0.989 nan 8.210 nan 0.000 0.442 173 G N 3.217 112.038 108.800 0.036 0.000 2.428 173 G HA2 0.330 4.288 3.960 -0.003 0.000 0.305 173 G HA3 0.330 4.288 3.960 -0.003 0.000 0.305 173 G C -1.252 173.680 174.900 0.053 0.000 1.260 173 G CA -0.482 44.642 45.100 0.040 0.000 0.853 173 G HN 0.268 nan 8.290 nan 0.000 0.480 174 T N 0.452 115.039 114.554 0.055 0.000 2.851 174 T HA 0.504 4.852 4.350 -0.003 0.000 0.298 174 T C -0.234 174.510 174.700 0.074 0.000 0.977 174 T CA 0.075 62.220 62.100 0.075 0.000 1.126 174 T CB 1.222 70.129 68.868 0.066 0.000 0.916 174 T HN 0.572 nan 8.240 nan 0.000 0.529 175 V N 5.361 125.338 119.914 0.105 0.000 2.483 175 V HA 0.397 4.515 4.120 -0.003 0.000 0.297 175 V C -0.107 176.071 176.094 0.141 0.000 1.027 175 V CA -0.896 61.458 62.300 0.091 0.000 0.855 175 V CB 1.488 33.343 31.823 0.054 0.000 0.995 175 V HN 0.725 nan 8.190 nan 0.000 0.424 176 L N 4.995 126.275 121.223 0.095 0.000 2.334 176 L HA 0.679 5.016 4.340 -0.003 0.000 0.277 176 L C -0.523 176.389 176.870 0.070 0.000 1.075 176 L CA -0.691 54.204 54.840 0.092 0.000 0.804 176 L CB 1.603 43.695 42.059 0.054 0.000 1.174 176 L HN 0.336 nan 8.230 nan 0.000 0.438 177 V N 1.710 121.664 119.914 0.068 0.000 2.531 177 V HA 0.929 5.047 4.120 -0.003 0.000 0.301 177 V C 0.299 176.370 176.094 -0.038 0.000 1.034 177 V CA -0.244 62.064 62.300 0.014 0.000 0.865 177 V CB 1.328 33.171 31.823 0.033 0.000 0.995 177 V HN 1.020 nan 8.190 nan 0.000 0.424 178 G N 4.999 113.776 108.800 -0.039 0.000 2.340 178 G HA2 0.466 4.424 3.960 -0.003 0.000 0.299 178 G HA3 0.466 4.424 3.960 -0.003 0.000 0.299 178 G C -3.160 171.721 174.900 -0.032 0.000 1.291 178 G CA -0.519 44.554 45.100 -0.046 0.000 0.841 178 G HN 0.387 nan 8.290 nan 0.000 0.500 179 P HA 0.199 nan 4.420 nan 0.000 0.218 179 P C 0.291 177.582 177.300 -0.016 0.000 1.793 179 P CA 0.197 63.285 63.100 -0.019 0.000 0.941 179 P CB -0.087 31.605 31.700 -0.014 0.000 1.919 180 T N 1.506 116.049 114.554 -0.018 0.000 2.907 180 T HA 0.223 4.571 4.350 -0.003 0.000 0.298 180 T C -1.403 173.286 174.700 -0.018 0.000 1.017 180 T CA -1.521 60.567 62.100 -0.019 0.000 1.118 180 T CB 0.507 69.363 68.868 -0.019 0.000 0.948 180 T HN -0.002 nan 8.240 nan 0.000 0.531 181 P HA 0.153 nan 4.420 nan 0.000 0.223 181 P C -0.218 177.073 177.300 -0.015 0.000 1.151 181 P CA 0.267 63.358 63.100 -0.016 0.000 0.787 181 P CB 0.283 31.973 31.700 -0.016 0.000 0.788 182 V N -0.789 119.115 119.914 -0.016 0.000 3.087 182 V HA 0.347 4.465 4.120 -0.003 0.000 0.306 182 V C -1.392 174.693 176.094 -0.016 0.000 1.187 182 V CA -1.144 61.148 62.300 -0.015 0.000 0.999 182 V CB 2.272 34.087 31.823 -0.014 0.000 1.049 182 V HN -0.248 nan 8.190 nan 0.000 0.431 183 N N 4.301 122.992 118.700 -0.014 0.000 2.497 183 N HA 0.465 5.203 4.740 -0.003 0.000 0.268 183 N C -0.778 174.724 175.510 -0.013 0.000 1.171 183 N CA 0.306 53.347 53.050 -0.014 0.000 0.948 183 N CB 1.007 39.486 38.487 -0.013 0.000 1.069 183 N HN 0.568 nan 8.380 nan 0.000 0.460 184 I N 2.803 123.366 120.570 -0.012 0.000 2.466 184 I HA 0.289 4.456 4.170 -0.003 0.000 0.289 184 I C -0.409 175.703 176.117 -0.008 0.000 1.026 184 I CA -0.772 60.520 61.300 -0.012 0.000 1.078 184 I CB 1.858 39.849 38.000 -0.016 0.000 1.249 184 I HN 0.156 nan 8.210 nan 0.000 0.429 185 I N 5.429 125.994 120.570 -0.009 0.000 2.297 185 I HA 0.370 4.538 4.170 -0.003 0.000 0.291 185 I C 0.832 176.943 176.117 -0.009 0.000 1.033 185 I CA 0.019 61.315 61.300 -0.007 0.000 1.253 185 I CB 0.440 38.436 38.000 -0.007 0.000 1.396 185 I HN 0.610 nan 8.210 nan 0.000 0.476 186 G N 5.694 114.491 108.800 -0.005 0.000 2.557 186 G HA2 0.392 4.350 3.960 -0.003 0.000 0.302 186 G HA3 0.392 4.350 3.960 -0.003 0.000 0.302 186 G C 0.851 175.748 174.900 -0.005 0.000 1.311 186 G CA -0.540 44.557 45.100 -0.006 0.000 1.030 186 G HN 0.559 nan 8.290 nan 0.000 0.509 187 R N -0.467 120.030 120.500 -0.004 0.000 2.152 187 R HA -0.134 4.204 4.340 -0.003 0.000 0.232 187 R C 2.356 178.656 176.300 0.000 0.000 1.117 187 R CA 1.570 57.668 56.100 -0.004 0.000 0.981 187 R CB -0.346 29.953 30.300 -0.002 0.000 0.870 187 R HN 0.798 nan 8.270 nan 0.000 0.451 188 N N 0.576 119.280 118.700 0.006 0.000 2.205 188 N HA -0.182 4.556 4.740 -0.003 0.000 0.186 188 N C 1.494 177.010 175.510 0.010 0.000 1.015 188 N CA 1.209 54.266 53.050 0.011 0.000 0.862 188 N CB -0.156 38.342 38.487 0.018 0.000 0.986 188 N HN 0.200 nan 8.380 nan 0.000 0.429 189 L N -0.503 120.724 121.223 0.007 0.000 2.515 189 L HA 0.227 4.565 4.340 -0.003 0.000 0.223 189 L C 1.992 178.859 176.870 -0.006 0.000 1.079 189 L CA -0.054 54.790 54.840 0.006 0.000 0.857 189 L CB -0.096 41.969 42.059 0.010 0.000 1.050 189 L HN 0.174 nan 8.230 nan 0.000 0.476 190 L N 0.263 121.478 121.223 -0.012 0.000 2.083 190 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 190 L C 2.822 179.676 176.870 -0.027 0.000 1.083 190 L CA 1.978 56.802 54.840 -0.026 0.000 0.752 190 L CB -0.931 41.113 42.059 -0.024 0.000 0.899 190 L HN 0.436 nan 8.230 nan 0.000 0.433 191 T N -3.544 111.001 114.554 -0.014 0.000 2.867 191 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 191 T C 1.758 176.453 174.700 -0.007 0.000 1.057 191 T CA 0.904 62.998 62.100 -0.011 0.000 1.136 191 T CB -0.265 68.601 68.868 -0.003 0.000 0.874 191 T HN 0.372 nan 8.240 nan 0.000 0.466 192 Q N 0.887 120.687 119.800 -0.001 0.000 2.224 192 Q HA 0.083 4.421 4.340 -0.003 0.000 0.203 192 Q C 2.290 178.296 176.000 0.010 0.000 0.970 192 Q CA 1.309 57.118 55.803 0.010 0.000 0.865 192 Q CB -0.392 28.357 28.738 0.018 0.000 0.922 192 Q HN 0.860 nan 8.270 nan 0.000 0.445 193 I N -4.362 116.196 120.570 -0.020 0.000 3.875 193 I HA 0.372 4.540 4.170 -0.003 0.000 0.329 193 I C 0.805 176.857 176.117 -0.109 0.000 1.295 193 I CA 0.492 61.753 61.300 -0.065 0.000 1.129 193 I CB 0.187 38.098 38.000 -0.147 0.000 1.008 193 I HN 0.119 nan 8.210 nan 0.000 0.413 194 G N 1.714 110.480 108.800 -0.056 0.000 2.137 194 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.237 194 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.237 194 G C 0.305 175.168 174.900 -0.060 0.000 1.002 194 G CA -0.009 45.064 45.100 -0.045 0.000 0.702 194 G HN 0.932 nan 8.290 nan 0.000 0.515 195 A N 0.158 122.937 122.820 -0.068 0.000 2.363 195 A HA 0.853 5.171 4.320 -0.003 0.000 0.270 195 A C 0.760 178.322 177.584 -0.037 0.000 1.121 195 A CA 1.007 53.007 52.037 -0.062 0.000 0.800 195 A CB 0.606 19.567 19.000 -0.065 0.000 1.052 195 A HN 1.845 nan 8.150 nan 0.000 0.493 196 T N 0.018 114.553 114.554 -0.030 0.000 2.906 196 T HA 0.672 5.020 4.350 -0.003 0.000 0.295 196 T C -0.526 174.168 174.700 -0.009 0.000 1.075 196 T CA -0.719 61.369 62.100 -0.020 0.000 1.005 196 T CB 0.883 69.736 68.868 -0.025 0.000 1.136 196 T HN 0.431 nan 8.240 nan 0.000 0.498 197 L N 2.218 123.444 121.223 0.006 0.000 2.289 197 L HA 0.539 4.877 4.340 -0.003 0.000 0.285 197 L C 0.074 176.963 176.870 0.032 0.000 1.049 197 L CA -0.790 54.074 54.840 0.041 0.000 0.804 197 L CB 0.980 43.092 42.059 0.090 0.000 1.195 197 L HN 0.692 nan 8.230 nan 0.000 0.428 198 N N 3.910 122.648 118.700 0.063 0.000 2.249 198 N HA 0.640 5.378 4.740 -0.003 0.000 0.296 198 N C -1.228 174.357 175.510 0.125 0.000 1.051 198 N CA -0.321 52.729 53.050 -0.000 0.000 0.815 198 N CB 2.802 41.282 38.487 -0.011 0.000 1.487 198 N HN 0.383 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574