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 2aoc_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL 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 0.020 0.000 1.155 101 P CA 0.000 63.120 63.100 0.034 0.000 0.800 101 P CB 0.000 31.720 31.700 0.034 0.000 0.726 102 Q N 0.858 120.674 119.800 0.026 0.000 2.341 102 Q HA 0.643 4.980 4.340 -0.004 0.000 0.268 102 Q C -1.123 174.897 176.000 0.034 0.000 1.013 102 Q CA -0.575 55.244 55.803 0.027 0.000 0.798 102 Q CB 0.884 29.642 28.738 0.034 0.000 1.253 102 Q HN 0.378 nan 8.270 nan 0.000 0.457 103 I N 4.263 124.848 120.570 0.026 0.000 2.330 103 I HA 0.265 4.433 4.170 -0.004 0.000 0.289 103 I C 0.597 176.730 176.117 0.027 0.000 1.001 103 I CA -0.667 60.651 61.300 0.029 0.000 1.193 103 I CB 1.608 39.615 38.000 0.012 0.000 1.345 103 I HN 0.682 nan 8.210 nan 0.000 0.461 104 T N 3.616 118.206 114.554 0.060 0.000 2.788 104 T HA 0.487 4.834 4.350 -0.004 0.000 0.280 104 T C 0.433 175.113 174.700 -0.033 0.000 0.984 104 T CA -0.547 61.577 62.100 0.040 0.000 0.972 104 T CB 1.349 70.350 68.868 0.222 0.000 1.039 104 T HN 0.494 nan 8.240 nan 0.000 0.530 105 L N -0.577 120.506 121.223 -0.233 0.000 3.168 105 L HA 0.337 4.675 4.340 -0.004 0.000 0.277 105 L C 0.998 177.704 176.870 -0.273 0.000 1.245 105 L CA -0.567 54.131 54.840 -0.237 0.000 1.035 105 L CB -0.092 41.805 42.059 -0.270 0.000 1.399 105 L HN 0.753 nan 8.230 nan 0.000 0.580 106 W N 1.700 122.994 121.300 -0.009 0.000 2.402 106 W HA -0.072 4.585 4.660 -0.004 0.000 0.286 106 W C 1.345 177.858 176.519 -0.010 0.000 1.221 106 W CA 0.395 57.734 57.345 -0.010 0.000 1.257 106 W CB 0.069 29.524 29.460 -0.007 0.000 1.120 106 W HN 0.081 nan 8.180 nan 0.000 0.551 107 K N 0.313 120.818 120.400 0.175 0.000 2.306 107 K HA 0.557 4.875 4.320 -0.004 0.000 0.236 107 K C -0.206 176.417 176.600 0.039 0.000 1.013 107 K CA -1.039 55.306 56.287 0.095 0.000 0.857 107 K CB 1.022 33.576 32.500 0.089 0.000 1.214 107 K HN -0.230 nan 8.250 nan 0.000 0.449 108 R N 1.262 121.776 120.500 0.023 0.000 2.570 108 R HA 0.060 4.397 4.340 -0.004 0.000 0.277 108 R C -1.893 174.410 176.300 0.006 0.000 1.039 108 R CA -1.171 54.931 56.100 0.004 0.000 1.065 108 R CB 0.007 30.308 30.300 0.002 0.000 0.964 108 R HN 0.473 nan 8.270 nan 0.000 0.428 109 P HA 0.069 nan 4.420 nan 0.000 0.231 109 P C -0.733 176.567 177.300 -0.001 0.000 1.811 109 P CA 0.164 63.262 63.100 -0.002 0.000 1.051 109 P CB 0.109 31.801 31.700 -0.014 0.000 1.951 110 L N 2.819 124.045 121.223 0.005 0.000 2.305 110 L HA 0.418 4.756 4.340 -0.004 0.000 0.281 110 L C 0.902 177.776 176.870 0.008 0.000 1.085 110 L CA -0.695 54.148 54.840 0.004 0.000 0.813 110 L CB 1.419 43.481 42.059 0.006 0.000 1.157 110 L HN 0.108 nan 8.230 nan 0.000 0.436 111 V N -0.532 119.386 119.914 0.006 0.000 3.102 111 V HA 0.606 4.723 4.120 -0.004 0.000 0.312 111 V C -0.049 176.051 176.094 0.011 0.000 1.135 111 V CA -0.689 61.617 62.300 0.011 0.000 1.022 111 V CB 1.886 33.716 31.823 0.012 0.000 1.056 111 V HN 0.622 nan 8.190 nan 0.000 0.436 112 T N 4.062 118.624 114.554 0.015 0.000 2.856 112 T HA 0.655 5.002 4.350 -0.004 0.000 0.292 112 T C 0.045 174.755 174.700 0.016 0.000 0.980 112 T CA 0.121 62.229 62.100 0.013 0.000 1.091 112 T CB 0.528 69.403 68.868 0.013 0.000 0.936 112 T HN 0.926 nan 8.240 nan 0.000 0.503 113 I N -0.261 120.315 120.570 0.010 0.000 2.910 113 I HA 0.792 4.959 4.170 -0.004 0.000 0.310 113 I C -0.593 175.527 176.117 0.005 0.000 1.043 113 I CA -1.276 60.030 61.300 0.010 0.000 1.053 113 I CB 2.107 40.111 38.000 0.005 0.000 1.242 113 I HN 0.377 nan 8.210 nan 0.000 0.452 114 K N 4.520 124.923 120.400 0.005 0.000 2.507 114 K HA 0.684 5.001 4.320 -0.004 0.000 0.252 114 K C -1.922 174.673 176.600 -0.007 0.000 0.943 114 K CA -0.662 55.624 56.287 -0.002 0.000 0.808 114 K CB 2.223 34.723 32.500 0.000 0.000 1.142 114 K HN 0.833 nan 8.250 nan 0.000 0.426 115 I N 2.717 123.277 120.570 -0.016 0.000 2.644 115 I HA 0.359 4.526 4.170 -0.004 0.000 0.291 115 I C 0.372 176.469 176.117 -0.035 0.000 1.180 115 I CA 0.095 61.380 61.300 -0.026 0.000 1.040 115 I CB 1.844 39.824 38.000 -0.033 0.000 1.255 115 I HN 0.889 nan 8.210 nan 0.000 0.422 116 G N 4.467 113.245 108.800 -0.038 0.000 2.203 116 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.263 116 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.263 116 G C 1.061 175.945 174.900 -0.027 0.000 1.012 116 G CA 0.539 45.615 45.100 -0.040 0.000 0.749 116 G HN 2.106 nan 8.290 nan 0.000 0.512 117 G N -2.117 106.671 108.800 -0.020 0.000 2.179 117 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.260 117 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.260 117 G C 0.140 175.032 174.900 -0.014 0.000 0.977 117 G CA 1.123 46.214 45.100 -0.015 0.000 0.641 117 G HN 1.242 nan 8.290 nan 0.000 0.533 118 Q N -0.408 119.382 119.800 -0.017 0.000 2.309 118 Q HA 0.713 5.051 4.340 -0.004 0.000 0.264 118 Q C 0.192 176.184 176.000 -0.013 0.000 1.008 118 Q CA -0.809 54.984 55.803 -0.016 0.000 0.853 118 Q CB 1.982 30.707 28.738 -0.021 0.000 1.314 118 Q HN 0.324 nan 8.270 nan 0.000 0.448 119 L N 2.353 123.571 121.223 -0.010 0.000 2.326 119 L HA 0.468 4.806 4.340 -0.004 0.000 0.278 119 L C -0.101 176.764 176.870 -0.008 0.000 1.092 119 L CA -0.094 54.742 54.840 -0.006 0.000 0.810 119 L CB 0.517 42.574 42.059 -0.003 0.000 1.153 119 L HN 0.474 nan 8.230 nan 0.000 0.439 120 K N 1.902 122.298 120.400 -0.007 0.000 2.509 120 K HA 0.404 4.722 4.320 -0.004 0.000 0.266 120 K C -1.193 175.405 176.600 -0.004 0.000 0.987 120 K CA -0.894 55.388 56.287 -0.008 0.000 0.868 120 K CB 2.698 35.190 32.500 -0.013 0.000 1.421 120 K HN 0.462 nan 8.250 nan 0.000 0.444 121 E N 0.851 121.049 120.200 -0.005 0.000 2.231 121 E HA 0.599 4.946 4.350 -0.004 0.000 0.277 121 E C -1.536 175.062 176.600 -0.004 0.000 0.999 121 E CA -0.574 55.825 56.400 -0.002 0.000 0.827 121 E CB 1.443 31.142 29.700 -0.002 0.000 1.101 121 E HN 0.627 nan 8.360 nan 0.000 0.393 122 A N 3.629 126.447 122.820 -0.003 0.000 2.587 122 A HA 0.488 4.805 4.320 -0.004 0.000 0.293 122 A C -1.836 175.745 177.584 -0.005 0.000 1.087 122 A CA -0.777 51.257 52.037 -0.005 0.000 0.692 122 A CB 1.332 20.329 19.000 -0.005 0.000 1.291 122 A HN 0.543 nan 8.150 nan 0.000 0.407 123 L N 1.291 122.509 121.223 -0.008 0.000 2.264 123 L HA 0.527 4.864 4.340 -0.004 0.000 0.289 123 L C -0.662 176.201 176.870 -0.012 0.000 1.044 123 L CA -0.235 54.599 54.840 -0.010 0.000 0.807 123 L CB 0.579 42.631 42.059 -0.013 0.000 1.192 123 L HN 0.575 nan 8.230 nan 0.000 0.425 124 L N 5.050 126.265 121.223 -0.014 0.000 2.369 124 L HA 0.251 4.588 4.340 -0.004 0.000 0.279 124 L C -0.370 176.488 176.870 -0.020 0.000 1.108 124 L CA 0.064 54.893 54.840 -0.017 0.000 0.852 124 L CB 0.279 42.325 42.059 -0.021 0.000 1.169 124 L HN 0.584 nan 8.230 nan 0.000 0.452 125 D N 1.855 122.244 120.400 -0.018 0.000 2.420 125 D HA 0.101 4.738 4.640 -0.004 0.000 0.255 125 D C 1.153 177.443 176.300 -0.016 0.000 1.185 125 D CA -0.366 53.622 54.000 -0.019 0.000 0.904 125 D CB 1.412 42.201 40.800 -0.018 0.000 1.102 125 D HN 0.588 nan 8.370 nan 0.000 0.534 126 T N -0.324 114.220 114.554 -0.017 0.000 2.929 126 T HA -0.016 4.331 4.350 -0.004 0.000 0.271 126 T C 1.660 176.354 174.700 -0.010 0.000 1.085 126 T CA 0.801 62.894 62.100 -0.011 0.000 1.125 126 T CB 0.030 68.894 68.868 -0.008 0.000 0.874 126 T HN 0.302 nan 8.240 nan 0.000 0.494 127 G N 0.542 109.333 108.800 -0.016 0.000 3.088 127 G HA2 0.522 4.479 3.960 -0.004 0.000 0.212 127 G HA3 0.522 4.479 3.960 -0.004 0.000 0.212 127 G C 0.335 175.226 174.900 -0.015 0.000 1.173 127 G CA -0.013 45.077 45.100 -0.017 0.000 0.779 127 G HN 0.819 nan 8.290 nan 0.000 0.540 128 A N 0.286 123.099 122.820 -0.012 0.000 2.287 128 A HA 0.543 4.860 4.320 -0.004 0.000 0.317 128 A C 0.655 178.239 177.584 -0.000 0.000 1.220 128 A CA -0.511 51.521 52.037 -0.008 0.000 0.835 128 A CB 0.984 19.978 19.000 -0.009 0.000 1.180 128 A HN 0.037 nan 8.150 nan 0.000 0.500 129 D N 0.932 121.335 120.400 0.005 0.000 2.144 129 D HA -0.055 4.583 4.640 -0.004 0.000 0.199 129 D C 0.052 176.360 176.300 0.014 0.000 0.984 129 D CA 1.648 55.655 54.000 0.011 0.000 0.834 129 D CB 0.264 41.075 40.800 0.018 0.000 0.955 129 D HN 0.635 nan 8.370 nan 0.000 0.465 130 D N -0.915 119.494 120.400 0.015 0.000 2.493 130 D HA 0.266 4.903 4.640 -0.004 0.000 0.239 130 D C -0.477 175.832 176.300 0.016 0.000 1.049 130 D CA -0.377 53.635 54.000 0.020 0.000 1.008 130 D CB 1.616 42.433 40.800 0.028 0.000 1.398 130 D HN -0.277 nan 8.370 nan 0.000 0.513 131 T N 0.609 115.175 114.554 0.020 0.000 2.749 131 T HA 0.466 4.813 4.350 -0.004 0.000 0.287 131 T C -0.203 174.509 174.700 0.019 0.000 0.970 131 T CA -0.476 61.634 62.100 0.016 0.000 0.980 131 T CB 0.798 69.677 68.868 0.018 0.000 0.924 131 T HN 0.052 nan 8.240 nan 0.000 0.456 132 V N 5.860 125.780 119.914 0.010 0.000 2.531 132 V HA 0.609 4.726 4.120 -0.004 0.000 0.301 132 V C -0.055 176.039 176.094 -0.002 0.000 1.034 132 V CA -1.054 61.251 62.300 0.008 0.000 0.865 132 V CB 1.329 33.154 31.823 0.003 0.000 0.995 132 V HN 0.876 nan 8.190 nan 0.000 0.424 133 I N 0.047 120.615 120.570 -0.005 0.000 2.740 133 I HA 0.721 4.888 4.170 -0.004 0.000 0.303 133 I C 0.078 176.181 176.117 -0.023 0.000 1.044 133 I CA -0.796 60.495 61.300 -0.016 0.000 1.064 133 I CB 2.076 40.063 38.000 -0.022 0.000 1.249 133 I HN 0.545 nan 8.210 nan 0.000 0.433 134 E N 2.824 123.008 120.200 -0.026 0.000 2.425 134 E HA 0.035 4.383 4.350 -0.004 0.000 0.258 134 E C -0.457 176.119 176.600 -0.040 0.000 1.151 134 E CA -0.348 56.034 56.400 -0.030 0.000 0.958 134 E CB 0.391 30.076 29.700 -0.026 0.000 0.968 134 E HN 0.474 nan 8.360 nan 0.000 0.451 135 E N 1.702 121.876 120.200 -0.043 0.000 2.652 135 E HA -0.073 4.274 4.350 -0.004 0.000 0.255 135 E C 0.067 176.633 176.600 -0.057 0.000 0.952 135 E CA 1.024 57.392 56.400 -0.053 0.000 0.947 135 E CB 0.034 29.706 29.700 -0.046 0.000 0.912 135 E HN 0.403 nan 8.360 nan 0.000 0.489 136 M N -0.704 118.851 119.600 -0.076 0.000 2.833 136 M HA 0.331 4.808 4.480 -0.004 0.000 0.270 136 M C -0.844 175.387 176.300 -0.116 0.000 1.209 136 M CA -0.944 54.306 55.300 -0.084 0.000 0.826 136 M CB 1.978 34.526 32.600 -0.086 0.000 1.657 136 M HN 0.127 nan 8.290 nan 0.000 0.492 137 S N 1.277 116.912 115.700 -0.109 0.000 2.499 137 S HA 0.788 5.256 4.470 -0.004 0.000 0.279 137 S C -1.059 173.422 174.600 -0.198 0.000 1.219 137 S CA -0.595 57.532 58.200 -0.121 0.000 1.062 137 S CB 0.341 63.503 63.200 -0.063 0.000 0.978 137 S HN 0.630 nan 8.310 nan 0.000 0.489 138 L N 5.203 126.229 121.223 -0.328 0.000 2.371 138 L HA 0.629 4.967 4.340 -0.004 0.000 0.262 138 L C -2.061 174.673 176.870 -0.227 0.000 1.006 138 L CA -2.243 52.341 54.840 -0.426 0.000 0.818 138 L CB 2.371 43.870 42.059 -0.934 0.000 1.354 138 L HN 0.557 nan 8.230 nan 0.000 0.415 139 P HA 0.439 nan 4.420 nan 0.000 0.276 139 P C -0.028 177.379 177.300 0.177 0.000 1.252 139 P CA 0.166 63.293 63.100 0.045 0.000 0.802 139 P CB 1.278 32.996 31.700 0.029 0.000 1.035 140 G N 0.794 109.708 108.800 0.190 0.000 2.698 140 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.225 140 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.225 140 G C -0.768 174.297 174.900 0.275 0.000 1.345 140 G CA -0.788 44.436 45.100 0.206 0.000 0.871 140 G HN 0.717 nan 8.290 nan 0.000 0.540 141 R N -0.122 120.478 120.500 0.167 0.000 2.500 141 R HA 0.543 4.881 4.340 -0.004 0.000 0.275 141 R C 0.432 176.755 176.300 0.039 0.000 1.051 141 R CA 0.016 56.159 56.100 0.072 0.000 1.088 141 R CB 0.866 31.144 30.300 -0.037 0.000 1.063 141 R HN 0.709 nan 8.270 nan 0.000 0.511 142 W N 1.060 122.198 121.300 -0.270 0.000 2.820 142 W HA 0.580 5.237 4.660 -0.005 0.000 0.350 142 W C -1.202 175.165 176.519 -0.254 0.000 1.116 142 W CA -1.046 56.003 57.345 -0.494 0.000 1.146 142 W CB 0.657 29.541 29.460 -0.960 0.000 1.433 142 W HN 0.306 nan 8.180 nan 0.000 0.561 143 K N 1.850 122.255 120.400 0.008 0.000 2.328 143 K HA 0.480 4.797 4.320 -0.004 0.000 0.246 143 K C -2.459 174.241 176.600 0.167 0.000 0.955 143 K CA -1.739 54.520 56.287 -0.047 0.000 0.817 143 K CB 2.590 35.074 32.500 -0.027 0.000 1.208 143 K HN 0.091 nan 8.250 nan 0.000 0.432 144 P HA 0.217 nan 4.420 nan 0.000 0.278 144 P C -1.396 175.977 177.300 0.122 0.000 1.238 144 P CA -0.369 62.849 63.100 0.197 0.000 0.794 144 P CB 1.060 32.819 31.700 0.099 0.000 0.955 145 K N 1.866 122.340 120.400 0.124 0.000 2.542 145 K HA 0.497 4.814 4.320 -0.004 0.000 0.259 145 K C -1.102 175.549 176.600 0.086 0.000 0.932 145 K CA -0.602 55.736 56.287 0.085 0.000 0.820 145 K CB 1.834 34.381 32.500 0.078 0.000 1.345 145 K HN 0.409 nan 8.250 nan 0.000 0.432 146 M N 5.625 125.274 119.600 0.082 0.000 2.268 146 M HA 0.475 4.952 4.480 -0.004 0.000 0.344 146 M C -0.410 175.980 176.300 0.151 0.000 1.106 146 M CA -0.915 54.451 55.300 0.110 0.000 1.010 146 M CB 1.209 33.857 32.600 0.080 0.000 1.649 146 M HN 0.553 nan 8.290 nan 0.000 0.443 147 I N -0.578 120.098 120.570 0.178 0.000 2.892 147 I HA 1.018 5.186 4.170 -0.004 0.000 0.306 147 I C -0.362 175.847 176.117 0.154 0.000 1.078 147 I CA -0.844 60.549 61.300 0.156 0.000 1.032 147 I CB 2.260 40.302 38.000 0.071 0.000 1.229 147 I HN 0.642 nan 8.210 nan 0.000 0.435 148 G N 1.409 110.213 108.800 0.007 0.000 2.481 148 G HA2 0.774 4.731 3.960 -0.004 0.000 0.315 148 G HA3 0.774 4.731 3.960 -0.004 0.000 0.315 148 G C -0.805 173.934 174.900 -0.269 0.000 1.231 148 G CA -0.603 44.261 45.100 -0.394 0.000 0.968 148 G HN 1.103 nan 8.290 nan 0.000 0.482 149 G N -0.507 108.091 108.800 -0.337 0.000 3.021 149 G HA2 0.422 4.379 3.960 -0.004 0.000 0.290 149 G HA3 0.422 4.379 3.960 -0.004 0.000 0.290 149 G C 0.810 175.583 174.900 -0.211 0.000 1.291 149 G CA -0.420 44.559 45.100 -0.202 0.000 0.834 149 G HN 0.692 nan 8.290 nan 0.000 0.564 150 I N 0.181 120.670 120.570 -0.134 0.000 2.335 150 I HA -0.053 4.114 4.170 -0.004 0.000 0.251 150 I C 2.133 178.182 176.117 -0.113 0.000 1.129 150 I CA 1.984 63.220 61.300 -0.107 0.000 1.402 150 I CB 0.046 38.003 38.000 -0.071 0.000 1.069 150 I HN 0.502 nan 8.210 nan 0.000 0.424 151 G N -0.399 108.329 108.800 -0.121 0.000 2.986 151 G HA2 0.459 4.416 3.960 -0.004 0.000 0.213 151 G HA3 0.459 4.416 3.960 -0.004 0.000 0.213 151 G C 0.564 175.392 174.900 -0.120 0.000 1.156 151 G CA 0.532 45.574 45.100 -0.096 0.000 0.763 151 G HN 0.675 nan 8.290 nan 0.000 0.547 152 G N -0.813 107.838 108.800 -0.248 0.000 2.260 152 G HA2 0.215 4.172 3.960 -0.004 0.000 0.250 152 G HA3 0.215 4.172 3.960 -0.004 0.000 0.250 152 G C -1.302 173.234 174.900 -0.607 0.000 1.340 152 G CA -1.023 43.865 45.100 -0.353 0.000 1.056 152 G HN 0.192 nan 8.290 nan 0.000 0.471 153 F N 0.962 120.913 119.950 0.003 0.000 2.492 153 F HA 0.829 5.356 4.527 -0.000 0.000 0.327 153 F C 0.868 176.670 175.800 0.005 0.000 1.079 153 F CA -0.619 57.383 58.000 0.005 0.000 0.967 153 F CB 1.987 40.991 39.000 0.007 0.000 1.169 153 F HN 0.640 nan 8.300 nan 0.000 0.472 154 I N -1.185 119.486 120.570 0.169 0.000 2.865 154 I HA 0.597 4.764 4.170 -0.004 0.000 0.302 154 I C -1.448 174.732 176.117 0.105 0.000 1.140 154 I CA -1.243 60.119 61.300 0.104 0.000 1.021 154 I CB 2.437 40.463 38.000 0.044 0.000 1.233 154 I HN 0.435 nan 8.210 nan 0.000 0.427 155 K N 3.730 124.175 120.400 0.075 0.000 2.205 155 K HA 0.639 4.957 4.320 -0.004 0.000 0.279 155 K C -0.496 176.123 176.600 0.032 0.000 1.027 155 K CA -0.679 55.647 56.287 0.066 0.000 0.932 155 K CB 1.963 34.504 32.500 0.068 0.000 1.032 155 K HN 0.587 nan 8.250 nan 0.000 0.466 156 V N -0.699 119.234 119.914 0.032 0.000 3.141 156 V HA 0.552 4.669 4.120 -0.004 0.000 0.312 156 V C -0.806 175.260 176.094 -0.047 0.000 1.157 156 V CA -1.410 60.878 62.300 -0.020 0.000 1.041 156 V CB 1.882 33.709 31.823 0.006 0.000 1.071 156 V HN 0.678 nan 8.190 nan 0.000 0.441 157 R N 1.522 121.913 120.500 -0.183 0.000 2.265 157 R HA 0.471 4.809 4.340 -0.004 0.000 0.319 157 R C -0.652 175.605 176.300 -0.072 0.000 1.006 157 R CA -0.389 55.520 56.100 -0.318 0.000 0.880 157 R CB 1.647 31.395 30.300 -0.920 0.000 1.077 157 R HN 0.887 nan 8.270 nan 0.000 0.454 158 Q N 3.511 123.329 119.800 0.029 0.000 2.331 158 Q HA 0.211 4.548 4.340 -0.004 0.000 0.257 158 Q C -1.458 174.509 176.000 -0.055 0.000 0.957 158 Q CA -0.461 55.368 55.803 0.043 0.000 0.923 158 Q CB 0.716 29.498 28.738 0.073 0.000 1.212 158 Q HN 0.495 nan 8.270 nan 0.000 0.443 159 Y N 2.222 122.588 120.300 0.110 0.000 2.352 159 Y HA 0.346 4.894 4.550 -0.003 0.000 0.339 159 Y C -0.191 175.750 175.900 0.069 0.000 0.992 159 Y CA -0.772 57.390 58.100 0.104 0.000 1.100 159 Y CB 1.528 40.033 38.460 0.075 0.000 1.192 159 Y HN 0.586 nan 8.280 nan 0.000 0.458 160 D N 1.713 122.230 120.400 0.196 0.000 2.272 160 D HA 0.220 4.857 4.640 -0.004 0.000 0.247 160 D C -0.452 175.914 176.300 0.110 0.000 0.990 160 D CA -0.454 53.620 54.000 0.123 0.000 0.931 160 D CB 1.388 42.236 40.800 0.081 0.000 1.195 160 D HN 0.579 nan 8.370 nan 0.000 0.477 161 Q N -0.073 119.774 119.800 0.078 0.000 2.451 161 Q HA -0.165 4.173 4.340 -0.004 0.000 0.305 161 Q C -0.469 175.566 176.000 0.057 0.000 1.345 161 Q CA 0.355 56.194 55.803 0.059 0.000 0.854 161 Q CB -0.822 27.946 28.738 0.051 0.000 1.162 161 Q HN 0.365 nan 8.270 nan 0.000 0.440 162 I N 1.107 121.712 120.570 0.059 0.000 2.395 162 I HA 0.242 4.410 4.170 -0.004 0.000 0.289 162 I C 0.984 177.115 176.117 0.023 0.000 1.023 162 I CA -0.449 60.873 61.300 0.037 0.000 1.350 162 I CB 0.852 38.870 38.000 0.030 0.000 1.409 162 I HN 0.184 nan 8.210 nan 0.000 0.507 163 I N 7.203 127.781 120.570 0.013 0.000 2.471 163 I HA 0.269 4.436 4.170 -0.004 0.000 0.286 163 I C 0.122 176.242 176.117 0.006 0.000 1.079 163 I CA 0.234 61.541 61.300 0.011 0.000 1.398 163 I CB 0.676 38.680 38.000 0.008 0.000 1.403 163 I HN 0.447 nan 8.210 nan 0.000 0.530 164 I N 6.085 126.662 120.570 0.012 0.000 2.644 164 I HA 0.325 4.492 4.170 -0.004 0.000 0.291 164 I C -1.027 175.102 176.117 0.020 0.000 1.180 164 I CA -0.357 60.949 61.300 0.010 0.000 1.040 164 I CB 1.823 39.828 38.000 0.009 0.000 1.255 164 I HN 0.577 nan 8.210 nan 0.000 0.422 165 E N 7.398 127.610 120.200 0.020 0.000 2.191 165 E HA 0.541 4.888 4.350 -0.004 0.000 0.278 165 E C -1.178 175.447 176.600 0.042 0.000 0.972 165 E CA -0.645 55.776 56.400 0.035 0.000 0.804 165 E CB 2.452 32.167 29.700 0.026 0.000 1.110 165 E HN 0.443 nan 8.360 nan 0.000 0.394 166 I N 2.167 122.778 120.570 0.067 0.000 2.439 166 I HA 0.280 4.447 4.170 -0.004 0.000 0.283 166 I C 0.184 176.358 176.117 0.095 0.000 1.023 166 I CA -0.371 60.963 61.300 0.056 0.000 1.100 166 I CB 1.653 39.672 38.000 0.031 0.000 1.238 166 I HN 0.726 nan 8.210 nan 0.000 0.445 167 A N 4.732 127.599 122.820 0.078 0.000 2.783 167 A HA -0.083 4.234 4.320 -0.004 0.000 0.292 167 A C 1.497 179.193 177.584 0.187 0.000 1.495 167 A CA 1.068 53.169 52.037 0.106 0.000 0.787 167 A CB -1.852 17.196 19.000 0.081 0.000 1.017 167 A HN 1.888 nan 8.150 nan 0.000 0.516 168 G N -2.518 106.354 108.800 0.120 0.000 2.176 168 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.253 168 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.253 168 G C -0.060 174.826 174.900 -0.023 0.000 0.979 168 G CA 0.621 45.749 45.100 0.046 0.000 0.641 168 G HN 1.517 nan 8.290 nan 0.000 0.530 169 H N 0.933 120.005 119.070 0.003 0.000 2.467 169 H HA 0.356 4.909 4.556 -0.004 0.000 0.326 169 H C 0.120 175.450 175.328 0.003 0.000 1.094 169 H CA -0.414 55.636 56.048 0.004 0.000 1.253 169 H CB 1.057 30.821 29.762 0.005 0.000 1.439 169 H HN 0.210 nan 8.280 nan 0.000 0.479 170 K N 1.912 122.359 120.400 0.078 0.000 2.205 170 K HA 0.565 4.883 4.320 -0.004 0.000 0.279 170 K C -0.445 176.190 176.600 0.059 0.000 1.027 170 K CA -0.470 55.848 56.287 0.051 0.000 0.932 170 K CB 1.412 33.924 32.500 0.020 0.000 1.032 170 K HN 0.561 nan 8.250 nan 0.000 0.466 171 A N 3.354 126.201 122.820 0.046 0.000 2.469 171 A HA 0.782 5.099 4.320 -0.004 0.000 0.299 171 A C -1.016 176.586 177.584 0.030 0.000 1.098 171 A CA -0.882 51.178 52.037 0.039 0.000 0.737 171 A CB 1.064 20.086 19.000 0.037 0.000 1.312 171 A HN 0.694 nan 8.150 nan 0.000 0.414 172 I N 0.903 121.490 120.570 0.028 0.000 2.529 172 I HA 0.630 4.797 4.170 -0.004 0.000 0.284 172 I C 0.315 176.451 176.117 0.032 0.000 1.088 172 I CA -0.148 61.168 61.300 0.028 0.000 1.062 172 I CB 1.938 39.953 38.000 0.026 0.000 1.218 172 I HN 1.010 nan 8.210 nan 0.000 0.442 173 G N 3.220 112.042 108.800 0.037 0.000 2.428 173 G HA2 0.353 4.311 3.960 -0.004 0.000 0.305 173 G HA3 0.353 4.311 3.960 -0.004 0.000 0.305 173 G C -1.277 173.655 174.900 0.054 0.000 1.260 173 G CA -0.461 44.664 45.100 0.041 0.000 0.853 173 G HN 0.272 nan 8.290 nan 0.000 0.480 174 T N 0.441 115.029 114.554 0.056 0.000 2.832 174 T HA 0.514 4.862 4.350 -0.004 0.000 0.296 174 T C -0.211 174.534 174.700 0.074 0.000 0.968 174 T CA 0.045 62.190 62.100 0.075 0.000 1.107 174 T CB 1.247 70.154 68.868 0.066 0.000 0.916 174 T HN 0.536 nan 8.240 nan 0.000 0.517 175 V N 5.217 125.194 119.914 0.106 0.000 2.487 175 V HA 0.438 4.555 4.120 -0.004 0.000 0.298 175 V C -0.206 175.973 176.094 0.142 0.000 1.028 175 V CA -0.908 61.448 62.300 0.093 0.000 0.860 175 V CB 1.633 33.491 31.823 0.059 0.000 0.991 175 V HN 0.715 nan 8.190 nan 0.000 0.427 176 L N 5.011 126.290 121.223 0.094 0.000 2.307 176 L HA 0.701 5.038 4.340 -0.004 0.000 0.282 176 L C -0.641 176.268 176.870 0.064 0.000 1.051 176 L CA -0.770 54.124 54.840 0.089 0.000 0.804 176 L CB 1.759 43.851 42.059 0.054 0.000 1.197 176 L HN 0.332 nan 8.230 nan 0.000 0.431 177 V N 2.007 121.957 119.914 0.061 0.000 2.487 177 V HA 0.941 5.058 4.120 -0.004 0.000 0.298 177 V C 0.340 176.407 176.094 -0.044 0.000 1.028 177 V CA -0.214 62.090 62.300 0.007 0.000 0.860 177 V CB 1.317 33.152 31.823 0.020 0.000 0.991 177 V HN 1.027 nan 8.190 nan 0.000 0.427 178 G N 5.115 113.891 108.800 -0.041 0.000 2.341 178 G HA2 0.419 4.376 3.960 -0.004 0.000 0.299 178 G HA3 0.419 4.376 3.960 -0.004 0.000 0.299 178 G C -3.129 171.752 174.900 -0.032 0.000 1.274 178 G CA -0.454 44.617 45.100 -0.048 0.000 0.853 178 G HN 0.391 nan 8.290 nan 0.000 0.493 179 P HA 0.201 nan 4.420 nan 0.000 0.218 179 P C 0.225 177.515 177.300 -0.016 0.000 1.793 179 P CA 0.229 63.318 63.100 -0.019 0.000 0.941 179 P CB -0.085 31.607 31.700 -0.013 0.000 1.919 180 T N 1.743 116.286 114.554 -0.018 0.000 2.907 180 T HA 0.219 4.566 4.350 -0.004 0.000 0.298 180 T C -1.297 173.392 174.700 -0.018 0.000 1.017 180 T CA -1.579 60.510 62.100 -0.018 0.000 1.118 180 T CB 0.525 69.383 68.868 -0.017 0.000 0.948 180 T HN 0.008 nan 8.240 nan 0.000 0.531 181 P HA 0.097 nan 4.420 nan 0.000 0.220 181 P C -0.349 176.941 177.300 -0.016 0.000 1.148 181 P CA 0.465 63.554 63.100 -0.018 0.000 0.803 181 P CB 0.250 31.938 31.700 -0.020 0.000 0.782 182 V N -0.578 119.326 119.914 -0.017 0.000 3.012 182 V HA 0.230 4.348 4.120 -0.004 0.000 0.307 182 V C -0.515 175.570 176.094 -0.015 0.000 1.166 182 V CA -1.095 61.196 62.300 -0.015 0.000 0.974 182 V CB 2.241 34.055 31.823 -0.015 0.000 1.040 182 V HN -0.170 nan 8.190 nan 0.000 0.428 183 N N 1.814 120.506 118.700 -0.013 0.000 2.483 183 N HA 0.380 5.118 4.740 -0.004 0.000 0.264 183 N C -0.679 174.825 175.510 -0.011 0.000 1.197 183 N CA 0.099 53.141 53.050 -0.012 0.000 0.927 183 N CB 1.537 40.016 38.487 -0.012 0.000 1.065 183 N HN 0.401 nan 8.380 nan 0.000 0.461 184 V N 3.440 123.348 119.914 -0.009 0.000 2.588 184 V HA 0.354 4.471 4.120 -0.004 0.000 0.304 184 V C -0.193 175.898 176.094 -0.005 0.000 1.042 184 V CA -0.848 61.446 62.300 -0.009 0.000 0.877 184 V CB 2.126 33.942 31.823 -0.011 0.000 0.996 184 V HN 0.411 nan 8.190 nan 0.000 0.425 185 I N 4.384 124.950 120.570 -0.006 0.000 2.297 185 I HA 0.505 4.673 4.170 -0.004 0.000 0.291 185 I C 0.884 176.998 176.117 -0.005 0.000 1.033 185 I CA 0.259 61.556 61.300 -0.004 0.000 1.253 185 I CB 0.784 38.781 38.000 -0.006 0.000 1.396 185 I HN 0.710 nan 8.210 nan 0.000 0.476 186 G N 5.768 114.567 108.800 -0.001 0.000 2.568 186 G HA2 0.400 4.357 3.960 -0.004 0.000 0.293 186 G HA3 0.400 4.357 3.960 -0.004 0.000 0.293 186 G C 0.835 175.736 174.900 0.000 0.000 1.347 186 G CA -0.526 44.574 45.100 -0.000 0.000 1.039 186 G HN 0.551 nan 8.290 nan 0.000 0.523 187 R N 0.130 120.631 120.500 0.002 0.000 2.148 187 R HA -0.114 4.224 4.340 -0.004 0.000 0.227 187 R C 2.406 178.709 176.300 0.005 0.000 1.103 187 R CA 1.282 57.383 56.100 0.002 0.000 0.983 187 R CB -0.152 30.150 30.300 0.003 0.000 0.874 187 R HN 0.693 nan 8.270 nan 0.000 0.451 188 N N 1.349 120.055 118.700 0.010 0.000 2.149 188 N HA -0.203 4.534 4.740 -0.004 0.000 0.188 188 N C 1.544 177.062 175.510 0.013 0.000 1.019 188 N CA 1.542 54.601 53.050 0.014 0.000 0.857 188 N CB -0.309 38.191 38.487 0.020 0.000 0.997 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 L N -0.244 120.985 121.223 0.010 0.000 2.408 189 L HA 0.210 4.548 4.340 -0.004 0.000 0.215 189 L C 2.476 179.345 176.870 -0.002 0.000 1.081 189 L CA 0.002 54.848 54.840 0.009 0.000 0.840 189 L CB -0.180 41.886 42.059 0.012 0.000 1.002 189 L HN -0.005 nan 8.230 nan 0.000 0.468 190 L N 0.263 121.481 121.223 -0.008 0.000 2.079 190 L HA -0.202 4.136 4.340 -0.004 0.000 0.210 190 L C 2.849 179.707 176.870 -0.020 0.000 1.081 190 L CA 2.029 56.856 54.840 -0.021 0.000 0.752 190 L CB -1.010 41.037 42.059 -0.020 0.000 0.896 190 L HN 0.450 nan 8.230 nan 0.000 0.433 191 T N -3.422 111.127 114.554 -0.008 0.000 2.788 191 T HA -0.231 4.116 4.350 -0.004 0.000 0.268 191 T C 1.757 176.457 174.700 -0.000 0.000 1.044 191 T CA 1.022 63.120 62.100 -0.004 0.000 1.139 191 T CB -0.308 68.561 68.868 0.002 0.000 0.867 191 T HN 0.385 nan 8.240 nan 0.000 0.454 192 Q N 0.936 120.740 119.800 0.005 0.000 2.167 192 Q HA 0.064 4.402 4.340 -0.004 0.000 0.202 192 Q C 2.356 178.368 176.000 0.021 0.000 0.970 192 Q CA 1.405 57.217 55.803 0.016 0.000 0.855 192 Q CB -0.437 28.315 28.738 0.023 0.000 0.911 192 Q HN 0.860 nan 8.270 nan 0.000 0.438 193 I N -4.088 116.480 120.570 -0.003 0.000 3.793 193 I HA 0.348 4.515 4.170 -0.004 0.000 0.315 193 I C 0.805 176.885 176.117 -0.062 0.000 1.275 193 I CA 0.540 61.823 61.300 -0.028 0.000 1.214 193 I CB 0.058 37.990 38.000 -0.113 0.000 1.018 193 I HN 0.140 nan 8.210 nan 0.000 0.439 194 G N 1.745 110.526 108.800 -0.032 0.000 2.160 194 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.244 194 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.244 194 G C 0.312 175.186 174.900 -0.043 0.000 1.022 194 G CA 0.011 45.096 45.100 -0.025 0.000 0.741 194 G HN 0.939 nan 8.290 nan 0.000 0.508 195 A N 0.134 122.921 122.820 -0.055 0.000 2.388 195 A HA 0.837 5.154 4.320 -0.004 0.000 0.257 195 A C 0.790 178.356 177.584 -0.029 0.000 1.095 195 A CA 1.038 53.043 52.037 -0.053 0.000 0.791 195 A CB 0.557 19.522 19.000 -0.059 0.000 1.029 195 A HN 1.851 nan 8.150 nan 0.000 0.489 196 T N -0.190 114.351 114.554 -0.023 0.000 2.906 196 T HA 0.596 4.943 4.350 -0.004 0.000 0.295 196 T C -0.748 173.952 174.700 -0.001 0.000 1.075 196 T CA -0.715 61.377 62.100 -0.013 0.000 1.005 196 T CB 1.136 69.994 68.868 -0.017 0.000 1.136 196 T HN 0.692 nan 8.240 nan 0.000 0.498 197 L N 2.142 123.374 121.223 0.016 0.000 2.289 197 L HA 0.588 4.925 4.340 -0.004 0.000 0.285 197 L C -0.691 176.214 176.870 0.058 0.000 1.049 197 L CA -0.328 54.544 54.840 0.053 0.000 0.804 197 L CB 0.733 42.840 42.059 0.080 0.000 1.195 197 L HN 0.752 nan 8.230 nan 0.000 0.428 198 N N 5.488 124.240 118.700 0.087 0.000 2.249 198 N HA 0.632 5.369 4.740 -0.004 0.000 0.296 198 N C -1.388 174.219 175.510 0.162 0.000 1.051 198 N CA -0.220 52.846 53.050 0.027 0.000 0.815 198 N CB 2.258 40.746 38.487 0.002 0.000 1.487 198 N HN 0.527 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 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 -0.028 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574