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 3jvw_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIARNLL 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 0.000 177.323 177.300 0.039 0.000 1.155 101 P CA 0.000 63.134 63.100 0.056 0.000 0.800 101 P CB 0.000 31.737 31.700 0.062 0.000 0.726 102 Q N 0.679 120.502 119.800 0.039 0.000 2.307 102 Q HA 0.717 5.053 4.340 -0.006 0.000 0.262 102 Q C -1.279 174.747 176.000 0.044 0.000 0.961 102 Q CA -0.535 55.290 55.803 0.037 0.000 0.882 102 Q CB 0.847 29.608 28.738 0.039 0.000 1.264 102 Q HN 0.371 nan 8.270 nan 0.000 0.446 103 I N 4.336 124.929 120.570 0.039 0.000 2.411 103 I HA 0.241 4.408 4.170 -0.006 0.000 0.284 103 I C 0.337 176.476 176.117 0.037 0.000 1.012 103 I CA -0.700 60.625 61.300 0.041 0.000 1.119 103 I CB 1.786 39.803 38.000 0.028 0.000 1.261 103 I HN 0.740 nan 8.210 nan 0.000 0.448 104 T N 3.470 118.066 114.554 0.069 0.000 2.754 104 T HA 0.456 4.802 4.350 -0.006 0.000 0.286 104 T C 0.492 175.178 174.700 -0.024 0.000 0.997 104 T CA -0.462 61.671 62.100 0.055 0.000 0.982 104 T CB 1.338 70.347 68.868 0.235 0.000 1.027 104 T HN 0.483 nan 8.240 nan 0.000 0.529 105 L N -0.601 120.485 121.223 -0.229 0.000 3.122 105 L HA 0.335 4.671 4.340 -0.006 0.000 0.274 105 L C 1.035 177.748 176.870 -0.262 0.000 1.222 105 L CA -0.553 54.149 54.840 -0.229 0.000 1.028 105 L CB -0.105 41.795 42.059 -0.264 0.000 1.386 105 L HN 0.755 nan 8.230 nan 0.000 0.578 106 W N 0.690 121.988 121.300 -0.002 0.000 2.392 106 W HA -0.041 4.615 4.660 -0.005 0.000 0.279 106 W C 1.208 177.725 176.519 -0.004 0.000 1.225 106 W CA 0.423 57.766 57.345 -0.004 0.000 1.233 106 W CB 0.157 29.615 29.460 -0.002 0.000 1.122 106 W HN -0.088 nan 8.180 nan 0.000 0.561 107 K N 0.287 120.790 120.400 0.171 0.000 2.350 107 K HA 0.369 4.686 4.320 -0.006 0.000 0.241 107 K C -0.116 176.510 176.600 0.044 0.000 0.994 107 K CA -1.155 55.192 56.287 0.099 0.000 0.839 107 K CB 1.523 34.080 32.500 0.095 0.000 1.244 107 K HN -0.234 nan 8.250 nan 0.000 0.443 108 R N 2.104 122.621 120.500 0.029 0.000 2.538 108 R HA 0.024 4.360 4.340 -0.006 0.000 0.282 108 R C -1.866 174.441 176.300 0.013 0.000 1.009 108 R CA -0.946 55.160 56.100 0.010 0.000 1.063 108 R CB -0.061 30.243 30.300 0.007 0.000 0.945 108 R HN 0.237 nan 8.270 nan 0.000 0.414 109 P HA 0.083 nan 4.420 nan 0.000 0.238 109 P C -0.828 176.478 177.300 0.009 0.000 1.794 109 P CA 0.179 63.283 63.100 0.008 0.000 1.088 109 P CB 0.171 31.869 31.700 -0.003 0.000 1.923 110 L N 3.484 124.716 121.223 0.014 0.000 2.275 110 L HA 0.499 4.835 4.340 -0.006 0.000 0.288 110 L C 0.823 177.703 176.870 0.017 0.000 1.046 110 L CA -0.876 53.972 54.840 0.013 0.000 0.805 110 L CB 1.724 43.790 42.059 0.012 0.000 1.193 110 L HN 0.119 nan 8.230 nan 0.000 0.426 111 V N -0.493 119.430 119.914 0.017 0.000 3.126 111 V HA 0.641 4.757 4.120 -0.006 0.000 0.314 111 V C -0.062 176.041 176.094 0.016 0.000 1.138 111 V CA -0.667 61.645 62.300 0.021 0.000 1.034 111 V CB 1.924 33.765 31.823 0.031 0.000 1.075 111 V HN 0.608 nan 8.190 nan 0.000 0.442 112 T N 3.542 118.106 114.554 0.016 0.000 2.845 112 T HA 0.694 5.041 4.350 -0.006 0.000 0.288 112 T C -0.026 174.682 174.700 0.012 0.000 0.980 112 T CA -0.009 62.097 62.100 0.010 0.000 1.071 112 T CB 0.696 69.567 68.868 0.006 0.000 0.941 112 T HN 0.916 nan 8.240 nan 0.000 0.487 113 I N -0.335 120.239 120.570 0.007 0.000 2.797 113 I HA 0.778 4.945 4.170 -0.006 0.000 0.307 113 I C -0.631 175.486 176.117 0.000 0.000 1.033 113 I CA -1.280 60.025 61.300 0.008 0.000 1.071 113 I CB 2.134 40.138 38.000 0.006 0.000 1.255 113 I HN 0.370 nan 8.210 nan 0.000 0.445 114 K N 5.261 125.662 120.400 0.000 0.000 2.413 114 K HA 0.715 5.031 4.320 -0.006 0.000 0.257 114 K C -1.703 174.892 176.600 -0.009 0.000 0.946 114 K CA -0.643 55.641 56.287 -0.006 0.000 0.823 114 K CB 2.017 34.513 32.500 -0.006 0.000 1.109 114 K HN 0.814 nan 8.250 nan 0.000 0.427 115 I N 2.321 122.881 120.570 -0.016 0.000 2.752 115 I HA 0.363 4.529 4.170 -0.006 0.000 0.295 115 I C 0.262 176.360 176.117 -0.031 0.000 1.219 115 I CA -0.236 61.050 61.300 -0.023 0.000 1.030 115 I CB 1.916 39.899 38.000 -0.028 0.000 1.259 115 I HN 0.839 nan 8.210 nan 0.000 0.423 116 G N 4.776 113.555 108.800 -0.035 0.000 2.450 116 G HA2 -0.120 3.836 3.960 -0.006 0.000 0.302 116 G HA3 -0.120 3.836 3.960 -0.006 0.000 0.302 116 G C 1.063 175.948 174.900 -0.026 0.000 0.957 116 G CA 0.838 45.917 45.100 -0.036 0.000 1.005 116 G HN 2.096 nan 8.290 nan 0.000 0.514 117 G N -2.027 106.762 108.800 -0.020 0.000 2.212 117 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.266 117 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.266 117 G C 0.354 175.245 174.900 -0.015 0.000 0.978 117 G CA 1.102 46.192 45.100 -0.016 0.000 0.632 117 G HN 1.191 nan 8.290 nan 0.000 0.537 118 Q N -0.120 119.669 119.800 -0.018 0.000 2.241 118 Q HA 0.695 5.031 4.340 -0.006 0.000 0.254 118 Q C 0.313 176.304 176.000 -0.015 0.000 0.917 118 Q CA -0.620 55.173 55.803 -0.017 0.000 0.919 118 Q CB 1.738 30.463 28.738 -0.022 0.000 1.237 118 Q HN 0.355 nan 8.270 nan 0.000 0.434 119 L N 2.846 124.062 121.223 -0.012 0.000 2.331 119 L HA 0.379 4.715 4.340 -0.006 0.000 0.278 119 L C -0.185 176.680 176.870 -0.010 0.000 1.106 119 L CA -0.036 54.798 54.840 -0.009 0.000 0.824 119 L CB 0.490 42.544 42.059 -0.007 0.000 1.142 119 L HN 0.518 nan 8.230 nan 0.000 0.443 120 K N 2.095 122.490 120.400 -0.008 0.000 2.444 120 K HA 0.407 4.723 4.320 -0.006 0.000 0.252 120 K C -1.009 175.588 176.600 -0.004 0.000 0.993 120 K CA -0.849 55.434 56.287 -0.008 0.000 0.847 120 K CB 2.409 34.902 32.500 -0.012 0.000 1.340 120 K HN 0.427 nan 8.250 nan 0.000 0.446 121 E N 0.871 121.069 120.200 -0.004 0.000 2.277 121 E HA 0.594 4.940 4.350 -0.006 0.000 0.274 121 E C -1.380 175.219 176.600 -0.001 0.000 1.022 121 E CA -0.588 55.812 56.400 -0.000 0.000 0.853 121 E CB 1.233 30.933 29.700 -0.000 0.000 1.086 121 E HN 0.607 nan 8.360 nan 0.000 0.397 122 A N 3.580 126.401 122.820 0.002 0.000 2.587 122 A HA 0.501 4.818 4.320 -0.006 0.000 0.293 122 A C -1.853 175.733 177.584 0.002 0.000 1.087 122 A CA -0.768 51.269 52.037 0.001 0.000 0.692 122 A CB 1.365 20.366 19.000 0.002 0.000 1.291 122 A HN 0.531 nan 8.150 nan 0.000 0.407 123 L N 1.210 122.432 121.223 -0.001 0.000 2.282 123 L HA 0.570 4.907 4.340 -0.006 0.000 0.288 123 L C -0.747 176.121 176.870 -0.003 0.000 1.033 123 L CA -0.275 54.563 54.840 -0.003 0.000 0.807 123 L CB 0.886 42.941 42.059 -0.007 0.000 1.209 123 L HN 0.580 nan 8.230 nan 0.000 0.423 124 L N 4.699 125.920 121.223 -0.003 0.000 2.313 124 L HA 0.351 4.688 4.340 -0.006 0.000 0.282 124 L C -0.436 176.428 176.870 -0.011 0.000 1.092 124 L CA -0.151 54.686 54.840 -0.005 0.000 0.831 124 L CB 0.598 42.655 42.059 -0.003 0.000 1.159 124 L HN 0.545 nan 8.230 nan 0.000 0.442 125 D N 1.934 122.327 120.400 -0.012 0.000 2.469 125 D HA 0.128 4.764 4.640 -0.006 0.000 0.251 125 D C 0.930 177.221 176.300 -0.016 0.000 1.173 125 D CA -0.390 53.600 54.000 -0.017 0.000 0.882 125 D CB 1.738 42.528 40.800 -0.018 0.000 1.129 125 D HN 0.599 nan 8.370 nan 0.000 0.549 126 T N -0.132 114.413 114.554 -0.016 0.000 3.113 126 T HA 0.112 4.458 4.350 -0.006 0.000 0.256 126 T C 1.702 176.394 174.700 -0.013 0.000 1.131 126 T CA 0.541 62.634 62.100 -0.011 0.000 1.074 126 T CB 0.211 69.075 68.868 -0.007 0.000 0.944 126 T HN 0.301 nan 8.240 nan 0.000 0.516 127 G N 0.940 109.728 108.800 -0.020 0.000 2.572 127 G HA2 0.448 4.405 3.960 -0.006 0.000 0.216 127 G HA3 0.448 4.405 3.960 -0.006 0.000 0.216 127 G C 0.565 175.451 174.900 -0.024 0.000 1.133 127 G CA 0.122 45.208 45.100 -0.023 0.000 0.791 127 G HN 0.814 nan 8.290 nan 0.000 0.538 128 A N 0.287 123.094 122.820 -0.021 0.000 2.303 128 A HA 0.538 4.855 4.320 -0.006 0.000 0.317 128 A C 0.740 178.317 177.584 -0.012 0.000 1.149 128 A CA -0.415 51.609 52.037 -0.021 0.000 0.822 128 A CB 0.907 19.895 19.000 -0.020 0.000 1.131 128 A HN 0.122 nan 8.150 nan 0.000 0.493 129 D N 0.441 120.836 120.400 -0.009 0.000 2.149 129 D HA -0.007 4.630 4.640 -0.006 0.000 0.206 129 D C -0.476 175.828 176.300 0.006 0.000 0.967 129 D CA 1.072 55.072 54.000 0.000 0.000 0.848 129 D CB 0.227 41.030 40.800 0.005 0.000 0.998 129 D HN 0.541 nan 8.370 nan 0.000 0.474 130 D N 0.789 121.194 120.400 0.008 0.000 2.362 130 D HA 0.197 4.833 4.640 -0.006 0.000 0.247 130 D C -0.385 175.924 176.300 0.015 0.000 1.050 130 D CA -0.209 53.801 54.000 0.017 0.000 0.839 130 D CB 2.198 43.014 40.800 0.027 0.000 1.283 130 D HN -0.238 nan 8.370 nan 0.000 0.477 131 T N 0.998 115.563 114.554 0.019 0.000 2.934 131 T HA 0.209 4.556 4.350 -0.006 0.000 0.306 131 T C 0.221 174.932 174.700 0.019 0.000 1.042 131 T CA -0.080 62.029 62.100 0.015 0.000 1.145 131 T CB 0.477 69.356 68.868 0.018 0.000 0.982 131 T HN 0.033 nan 8.240 nan 0.000 0.544 132 V N 5.191 125.110 119.914 0.009 0.000 2.531 132 V HA 0.529 4.645 4.120 -0.006 0.000 0.301 132 V C -0.083 176.010 176.094 -0.000 0.000 1.034 132 V CA -0.860 61.444 62.300 0.007 0.000 0.865 132 V CB 1.659 33.481 31.823 -0.001 0.000 0.995 132 V HN 0.742 nan 8.190 nan 0.000 0.424 133 I N 2.489 123.059 120.570 -0.001 0.000 2.740 133 I HA 0.464 4.631 4.170 -0.006 0.000 0.303 133 I C 0.363 176.468 176.117 -0.020 0.000 1.044 133 I CA -0.722 60.570 61.300 -0.013 0.000 1.064 133 I CB 2.614 40.602 38.000 -0.020 0.000 1.249 133 I HN 0.684 nan 8.210 nan 0.000 0.433 134 E N 2.065 122.251 120.200 -0.024 0.000 2.418 134 E HA -0.014 4.332 4.350 -0.006 0.000 0.261 134 E C -0.271 176.306 176.600 -0.039 0.000 1.070 134 E CA -0.233 56.150 56.400 -0.028 0.000 0.931 134 E CB 0.476 30.161 29.700 -0.025 0.000 0.954 134 E HN 0.332 nan 8.360 nan 0.000 0.439 135 E N 2.568 122.743 120.200 -0.041 0.000 2.708 135 E HA -0.060 4.287 4.350 -0.006 0.000 0.260 135 E C -0.665 175.900 176.600 -0.057 0.000 0.937 135 E CA 0.924 57.292 56.400 -0.052 0.000 0.953 135 E CB 0.082 29.754 29.700 -0.047 0.000 0.915 135 E HN 0.466 nan 8.360 nan 0.000 0.487 136 M N 0.903 120.457 119.600 -0.077 0.000 2.949 136 M HA 0.459 4.935 4.480 -0.006 0.000 0.270 136 M C -1.222 175.009 176.300 -0.116 0.000 1.221 136 M CA -0.896 54.354 55.300 -0.084 0.000 0.818 136 M CB 1.413 33.963 32.600 -0.084 0.000 1.635 136 M HN 0.146 nan 8.290 nan 0.000 0.492 137 S N 1.663 117.299 115.700 -0.105 0.000 2.525 137 S HA 0.790 5.257 4.470 -0.006 0.000 0.278 137 S C -0.652 173.832 174.600 -0.193 0.000 1.234 137 S CA -0.743 57.384 58.200 -0.122 0.000 1.058 137 S CB 0.665 63.827 63.200 -0.064 0.000 0.983 137 S HN 0.507 nan 8.310 nan 0.000 0.495 138 L N 3.545 124.580 121.223 -0.313 0.000 2.381 138 L HA 0.556 4.893 4.340 -0.006 0.000 0.268 138 L C -2.114 174.621 176.870 -0.225 0.000 0.997 138 L CA -2.158 52.437 54.840 -0.408 0.000 0.818 138 L CB 1.986 43.491 42.059 -0.924 0.000 1.310 138 L HN 0.445 nan 8.230 nan 0.000 0.416 139 P HA 0.358 nan 4.420 nan 0.000 0.274 139 P C 0.117 177.503 177.300 0.143 0.000 1.246 139 P CA 0.265 63.382 63.100 0.028 0.000 0.795 139 P CB 1.035 32.747 31.700 0.020 0.000 1.006 140 G N 0.948 109.849 108.800 0.168 0.000 2.693 140 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.226 140 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.226 140 G C -0.608 174.455 174.900 0.271 0.000 1.354 140 G CA -0.660 44.555 45.100 0.192 0.000 0.873 140 G HN 0.759 nan 8.290 nan 0.000 0.562 141 R N -0.194 120.413 120.500 0.178 0.000 2.528 141 R HA 0.551 4.888 4.340 -0.006 0.000 0.271 141 R C 0.482 176.832 176.300 0.083 0.000 1.056 141 R CA 0.102 56.260 56.100 0.097 0.000 1.117 141 R CB 0.861 31.140 30.300 -0.035 0.000 1.085 141 R HN 0.724 nan 8.270 nan 0.000 0.530 142 W N 0.369 121.520 121.300 -0.249 0.000 2.850 142 W HA 0.624 5.280 4.660 -0.007 0.000 0.349 142 W C -1.117 175.253 176.519 -0.249 0.000 1.133 142 W CA -1.138 55.916 57.345 -0.485 0.000 1.117 142 W CB 0.515 29.375 29.460 -1.000 0.000 1.442 142 W HN 0.295 nan 8.180 nan 0.000 0.575 143 K N 1.585 121.961 120.400 -0.041 0.000 2.375 143 K HA 0.458 4.774 4.320 -0.006 0.000 0.249 143 K C -2.472 174.216 176.600 0.146 0.000 0.942 143 K CA -1.741 54.491 56.287 -0.091 0.000 0.806 143 K CB 2.819 35.289 32.500 -0.050 0.000 1.227 143 K HN 0.047 nan 8.250 nan 0.000 0.430 144 P HA 0.172 nan 4.420 nan 0.000 0.277 144 P C -1.403 175.970 177.300 0.122 0.000 1.240 144 P CA -0.366 62.849 63.100 0.192 0.000 0.798 144 P CB 1.017 32.780 31.700 0.104 0.000 0.979 145 K N 1.775 122.252 120.400 0.128 0.000 2.543 145 K HA 0.569 4.886 4.320 -0.006 0.000 0.255 145 K C -1.471 175.191 176.600 0.103 0.000 0.934 145 K CA -0.584 55.761 56.287 0.096 0.000 0.810 145 K CB 1.373 33.924 32.500 0.086 0.000 1.315 145 K HN 0.185 nan 8.250 nan 0.000 0.433 146 M N 5.315 124.986 119.600 0.117 0.000 2.157 146 M HA 0.530 5.007 4.480 -0.006 0.000 0.354 146 M C -1.035 175.383 176.300 0.196 0.000 1.170 146 M CA -0.808 54.600 55.300 0.179 0.000 1.060 146 M CB 0.987 33.706 32.600 0.199 0.000 1.615 146 M HN 0.596 nan 8.290 nan 0.000 0.460 147 I N 0.873 121.535 120.570 0.153 0.000 2.582 147 I HA 0.934 5.100 4.170 -0.006 0.000 0.292 147 I C -0.216 175.759 176.117 -0.238 0.000 1.066 147 I CA -0.870 60.436 61.300 0.010 0.000 1.053 147 I CB 2.136 40.123 38.000 -0.022 0.000 1.241 147 I HN 0.666 nan 8.210 nan 0.000 0.421 148 G N 3.039 111.466 108.800 -0.621 0.000 2.379 148 G HA2 0.713 4.669 3.960 -0.006 0.000 0.327 148 G HA3 0.713 4.669 3.960 -0.006 0.000 0.327 148 G C -0.411 174.164 174.900 -0.542 0.000 1.145 148 G CA -0.446 43.913 45.100 -1.236 0.000 0.905 148 G HN 1.070 nan 8.290 nan 0.000 0.466 149 G N 0.461 109.025 108.800 -0.393 0.000 3.243 149 G HA2 0.411 4.367 3.960 -0.006 0.000 0.248 149 G HA3 0.411 4.367 3.960 -0.006 0.000 0.248 149 G C 0.685 175.491 174.900 -0.156 0.000 1.267 149 G CA -0.484 44.489 45.100 -0.212 0.000 0.906 149 G HN 0.503 nan 8.290 nan 0.000 0.592 150 I N 0.685 121.198 120.570 -0.096 0.000 2.264 150 I HA 0.027 4.193 4.170 -0.006 0.000 0.248 150 I C 2.445 178.534 176.117 -0.047 0.000 1.111 150 I CA 2.325 63.587 61.300 -0.062 0.000 1.382 150 I CB -0.039 37.934 38.000 -0.046 0.000 1.060 150 I HN 0.468 nan 8.210 nan 0.000 0.418 151 G N -1.295 107.477 108.800 -0.047 0.000 2.796 151 G HA2 0.514 4.470 3.960 -0.006 0.000 0.210 151 G HA3 0.514 4.470 3.960 -0.006 0.000 0.210 151 G C 0.700 175.597 174.900 -0.005 0.000 1.146 151 G CA 0.523 45.611 45.100 -0.020 0.000 0.779 151 G HN 0.730 nan 8.290 nan 0.000 0.535 152 G N -0.964 107.813 108.800 -0.039 0.000 2.334 152 G HA2 0.273 4.229 3.960 -0.006 0.000 0.249 152 G HA3 0.273 4.229 3.960 -0.006 0.000 0.249 152 G C -1.494 173.343 174.900 -0.105 0.000 1.327 152 G CA -1.050 44.058 45.100 0.014 0.000 0.979 152 G HN 0.067 nan 8.290 nan 0.000 0.471 153 F N 1.270 121.223 119.950 0.004 0.000 2.425 153 F HA 0.817 5.344 4.527 -0.001 0.000 0.331 153 F C 0.971 176.775 175.800 0.006 0.000 1.085 153 F CA -0.354 57.649 58.000 0.006 0.000 1.028 153 F CB 1.793 40.798 39.000 0.007 0.000 1.177 153 F HN 0.589 nan 8.300 nan 0.000 0.487 154 I N -0.418 120.240 120.570 0.146 0.000 2.994 154 I HA 0.500 4.667 4.170 -0.006 0.000 0.306 154 I C -1.524 174.655 176.117 0.103 0.000 1.195 154 I CA -1.069 60.289 61.300 0.098 0.000 1.001 154 I CB 2.432 40.454 38.000 0.038 0.000 1.244 154 I HN 0.397 nan 8.210 nan 0.000 0.437 155 K N 3.860 124.308 120.400 0.080 0.000 2.258 155 K HA 0.580 4.896 4.320 -0.006 0.000 0.284 155 K C -0.494 176.135 176.600 0.048 0.000 1.051 155 K CA -0.434 55.900 56.287 0.078 0.000 0.923 155 K CB 1.819 34.366 32.500 0.078 0.000 1.046 155 K HN 0.567 nan 8.250 nan 0.000 0.474 156 V N 0.410 120.354 119.914 0.050 0.000 3.105 156 V HA 0.590 4.706 4.120 -0.006 0.000 0.311 156 V C -0.892 175.193 176.094 -0.015 0.000 1.287 156 V CA -1.319 60.980 62.300 -0.002 0.000 1.066 156 V CB 1.817 33.642 31.823 0.003 0.000 1.105 156 V HN 0.664 nan 8.190 nan 0.000 0.462 157 R N 1.228 121.654 120.500 -0.123 0.000 2.338 157 R HA 0.523 4.859 4.340 -0.006 0.000 0.317 157 R C -0.838 175.432 176.300 -0.050 0.000 0.968 157 R CA -0.406 55.565 56.100 -0.216 0.000 0.849 157 R CB 1.784 31.616 30.300 -0.781 0.000 1.128 157 R HN 0.875 nan 8.270 nan 0.000 0.448 158 Q N 3.203 123.024 119.800 0.035 0.000 2.314 158 Q HA 0.262 4.598 4.340 -0.006 0.000 0.259 158 Q C -1.516 174.453 176.000 -0.052 0.000 0.951 158 Q CA -0.511 55.319 55.803 0.045 0.000 0.909 158 Q CB 0.865 29.647 28.738 0.074 0.000 1.236 158 Q HN 0.512 nan 8.270 nan 0.000 0.444 159 Y N 2.143 122.517 120.300 0.124 0.000 2.364 159 Y HA 0.341 4.888 4.550 -0.005 0.000 0.340 159 Y C -0.514 175.430 175.900 0.074 0.000 0.975 159 Y CA -0.913 57.256 58.100 0.115 0.000 1.089 159 Y CB 1.708 40.219 38.460 0.086 0.000 1.192 159 Y HN 0.621 nan 8.280 nan 0.000 0.454 160 D N 1.217 121.738 120.400 0.202 0.000 2.268 160 D HA 0.218 4.854 4.640 -0.006 0.000 0.249 160 D C -0.316 176.050 176.300 0.109 0.000 1.008 160 D CA -0.509 53.566 54.000 0.125 0.000 0.939 160 D CB 1.246 42.096 40.800 0.083 0.000 1.170 160 D HN 0.568 nan 8.370 nan 0.000 0.468 161 Q N -0.082 119.763 119.800 0.076 0.000 2.453 161 Q HA -0.165 4.171 4.340 -0.006 0.000 0.294 161 Q C -0.821 175.211 176.000 0.054 0.000 1.295 161 Q CA 0.225 56.062 55.803 0.057 0.000 0.853 161 Q CB -0.579 28.190 28.738 0.050 0.000 1.193 161 Q HN 0.361 nan 8.270 nan 0.000 0.461 162 I N 1.316 121.920 120.570 0.057 0.000 2.395 162 I HA 0.226 4.392 4.170 -0.006 0.000 0.289 162 I C 0.919 177.049 176.117 0.021 0.000 1.023 162 I CA -0.217 61.104 61.300 0.034 0.000 1.350 162 I CB 0.854 38.869 38.000 0.026 0.000 1.409 162 I HN 0.185 nan 8.210 nan 0.000 0.507 163 I N 7.161 127.737 120.570 0.011 0.000 2.441 163 I HA 0.352 4.519 4.170 -0.006 0.000 0.287 163 I C 0.083 176.203 176.117 0.005 0.000 1.049 163 I CA 0.028 61.334 61.300 0.011 0.000 1.381 163 I CB 1.099 39.104 38.000 0.008 0.000 1.409 163 I HN 0.453 nan 8.210 nan 0.000 0.523 164 I N 5.796 126.373 120.570 0.011 0.000 2.752 164 I HA 0.298 4.465 4.170 -0.006 0.000 0.295 164 I C -1.025 175.104 176.117 0.019 0.000 1.219 164 I CA -0.442 60.864 61.300 0.010 0.000 1.030 164 I CB 2.118 40.123 38.000 0.009 0.000 1.259 164 I HN 0.594 nan 8.210 nan 0.000 0.423 165 E N 7.758 127.968 120.200 0.016 0.000 2.175 165 E HA 0.463 4.810 4.350 -0.006 0.000 0.278 165 E C -1.675 174.946 176.600 0.035 0.000 0.969 165 E CA -0.580 55.836 56.400 0.025 0.000 0.796 165 E CB 1.572 31.278 29.700 0.009 0.000 1.104 165 E HN 0.576 nan 8.360 nan 0.000 0.395 166 I N 3.423 124.032 120.570 0.065 0.000 2.411 166 I HA 0.270 4.437 4.170 -0.006 0.000 0.284 166 I C 0.375 176.564 176.117 0.120 0.000 1.012 166 I CA -0.274 61.070 61.300 0.074 0.000 1.119 166 I CB 1.697 39.737 38.000 0.068 0.000 1.261 166 I HN 0.770 nan 8.210 nan 0.000 0.448 167 A N 4.831 127.698 122.820 0.078 0.000 2.748 167 A HA -0.100 4.216 4.320 -0.006 0.000 0.297 167 A C 1.520 179.117 177.584 0.021 0.000 1.508 167 A CA 1.058 53.143 52.037 0.080 0.000 0.799 167 A CB -1.897 17.188 19.000 0.140 0.000 1.011 167 A HN 1.892 nan 8.150 nan 0.000 0.500 168 G N -2.394 106.387 108.800 -0.031 0.000 2.184 168 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.264 168 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.264 168 G C -0.030 174.737 174.900 -0.223 0.000 0.975 168 G CA 0.741 45.760 45.100 -0.135 0.000 0.642 168 G HN 1.581 nan 8.290 nan 0.000 0.536 169 H N 0.104 119.175 119.070 0.002 0.000 2.472 169 H HA 0.412 4.964 4.556 -0.006 0.000 0.338 169 H C -0.030 175.300 175.328 0.003 0.000 1.133 169 H CA -0.606 55.444 56.048 0.003 0.000 1.216 169 H CB 1.474 31.238 29.762 0.004 0.000 1.497 169 H HN -0.063 nan 8.280 nan 0.000 0.500 170 K N 1.762 122.230 120.400 0.114 0.000 2.276 170 K HA 0.502 4.819 4.320 -0.006 0.000 0.283 170 K C -0.537 176.099 176.600 0.060 0.000 1.044 170 K CA -0.270 56.055 56.287 0.064 0.000 0.944 170 K CB 1.068 33.592 32.500 0.040 0.000 1.012 170 K HN 0.783 nan 8.250 nan 0.000 0.472 171 A N 4.324 127.170 122.820 0.044 0.000 2.498 171 A HA 0.782 5.098 4.320 -0.006 0.000 0.298 171 A C -1.024 176.576 177.584 0.027 0.000 1.075 171 A CA -0.788 51.269 52.037 0.034 0.000 0.714 171 A CB 1.064 20.082 19.000 0.031 0.000 1.299 171 A HN 0.629 nan 8.150 nan 0.000 0.407 172 I N 1.078 121.664 120.570 0.025 0.000 2.500 172 I HA 0.667 4.834 4.170 -0.006 0.000 0.286 172 I C 0.418 176.552 176.117 0.029 0.000 1.063 172 I CA -0.144 61.171 61.300 0.026 0.000 1.062 172 I CB 2.066 40.081 38.000 0.024 0.000 1.223 172 I HN 1.025 nan 8.210 nan 0.000 0.435 173 G N 3.238 112.059 108.800 0.034 0.000 2.435 173 G HA2 0.300 4.256 3.960 -0.006 0.000 0.296 173 G HA3 0.300 4.256 3.960 -0.006 0.000 0.296 173 G C -1.215 173.717 174.900 0.052 0.000 1.240 173 G CA -0.484 44.639 45.100 0.039 0.000 0.872 173 G HN 0.304 nan 8.290 nan 0.000 0.480 174 T N 0.462 115.049 114.554 0.055 0.000 2.851 174 T HA 0.504 4.850 4.350 -0.006 0.000 0.298 174 T C -0.185 174.560 174.700 0.075 0.000 0.977 174 T CA 0.106 62.250 62.100 0.074 0.000 1.126 174 T CB 1.249 70.155 68.868 0.064 0.000 0.916 174 T HN 0.538 nan 8.240 nan 0.000 0.529 175 V N 5.089 125.067 119.914 0.108 0.000 2.540 175 V HA 0.464 4.580 4.120 -0.006 0.000 0.302 175 V C -0.179 175.999 176.094 0.139 0.000 1.035 175 V CA -0.915 61.441 62.300 0.094 0.000 0.873 175 V CB 1.685 33.545 31.823 0.062 0.000 0.992 175 V HN 0.700 nan 8.190 nan 0.000 0.428 176 L N 4.647 125.927 121.223 0.095 0.000 2.322 176 L HA 0.703 5.039 4.340 -0.006 0.000 0.279 176 L C -0.623 176.293 176.870 0.077 0.000 1.036 176 L CA -0.893 54.005 54.840 0.097 0.000 0.807 176 L CB 1.781 43.873 42.059 0.055 0.000 1.226 176 L HN 0.307 nan 8.230 nan 0.000 0.433 177 V N 1.534 121.497 119.914 0.081 0.000 2.384 177 V HA 0.904 5.020 4.120 -0.006 0.000 0.287 177 V C 0.370 176.449 176.094 -0.026 0.000 1.020 177 V CA -0.222 62.094 62.300 0.026 0.000 0.850 177 V CB 1.184 33.038 31.823 0.051 0.000 0.987 177 V HN 0.993 nan 8.190 nan 0.000 0.436 178 G N 5.011 113.794 108.800 -0.028 0.000 2.495 178 G HA2 0.575 4.531 3.960 -0.006 0.000 0.294 178 G HA3 0.575 4.531 3.960 -0.006 0.000 0.294 178 G C -3.426 171.457 174.900 -0.028 0.000 1.397 178 G CA -1.016 44.063 45.100 -0.035 0.000 0.790 178 G HN 0.437 nan 8.290 nan 0.000 0.486 179 P HA 0.335 nan 4.420 nan 0.000 0.263 179 P C -0.355 176.934 177.300 -0.019 0.000 1.247 179 P CA 0.492 63.579 63.100 -0.021 0.000 0.876 179 P CB 0.914 32.604 31.700 -0.017 0.000 0.928 180 T N 2.841 117.383 114.554 -0.019 0.000 2.900 180 T HA 0.445 4.791 4.350 -0.006 0.000 0.303 180 T C -2.005 172.686 174.700 -0.016 0.000 1.142 180 T CA -2.170 59.919 62.100 -0.018 0.000 1.007 180 T CB 1.408 70.265 68.868 -0.018 0.000 1.156 180 T HN 0.019 nan 8.240 nan 0.000 0.490 181 P HA 0.107 nan 4.420 nan 0.000 0.226 181 P C 0.251 177.544 177.300 -0.012 0.000 1.153 181 P CA 0.676 63.768 63.100 -0.012 0.000 0.777 181 P CB -0.168 31.526 31.700 -0.012 0.000 0.794 182 V N -4.696 115.210 119.914 -0.013 0.000 3.204 182 V HA 0.445 4.562 4.120 -0.006 0.000 0.298 182 V C -1.051 175.035 176.094 -0.012 0.000 1.328 182 V CA -1.449 60.844 62.300 -0.011 0.000 1.035 182 V CB 1.599 33.417 31.823 -0.009 0.000 1.095 182 V HN -0.197 nan 8.190 nan 0.000 0.442 183 N N 1.769 120.463 118.700 -0.011 0.000 2.497 183 N HA 0.520 5.257 4.740 -0.006 0.000 0.271 183 N C -0.847 174.659 175.510 -0.007 0.000 1.142 183 N CA 0.130 53.175 53.050 -0.010 0.000 0.965 183 N CB 1.662 40.143 38.487 -0.009 0.000 1.077 183 N HN 0.715 nan 8.380 nan 0.000 0.462 184 I N 3.418 123.984 120.570 -0.007 0.000 2.382 184 I HA 0.235 4.402 4.170 -0.006 0.000 0.285 184 I C -0.128 175.987 176.117 -0.003 0.000 1.007 184 I CA -0.693 60.602 61.300 -0.007 0.000 1.142 184 I CB 1.198 39.191 38.000 -0.011 0.000 1.289 184 I HN 0.191 nan 8.210 nan 0.000 0.453 185 I N 5.955 126.524 120.570 -0.002 0.000 2.322 185 I HA 0.394 4.560 4.170 -0.006 0.000 0.292 185 I C 0.831 176.947 176.117 -0.002 0.000 1.060 185 I CA 0.118 61.419 61.300 0.001 0.000 1.309 185 I CB 0.500 38.502 38.000 0.004 0.000 1.415 185 I HN 0.558 nan 8.210 nan 0.000 0.492 186 A N 7.539 130.359 122.820 -0.000 0.000 2.378 186 A HA 0.540 4.856 4.320 -0.006 0.000 0.293 186 A C 1.434 179.018 177.584 -0.002 0.000 1.250 186 A CA -0.467 51.569 52.037 -0.002 0.000 0.915 186 A CB 0.731 19.731 19.000 -0.000 0.000 1.402 186 A HN 0.674 nan 8.150 nan 0.000 0.502 187 R N 0.469 120.967 120.500 -0.002 0.000 2.127 187 R HA -0.171 4.165 4.340 -0.006 0.000 0.238 187 R C 1.809 178.109 176.300 0.000 0.000 1.134 187 R CA 1.660 57.759 56.100 -0.002 0.000 0.975 187 R CB -0.354 29.946 30.300 -0.001 0.000 0.865 187 R HN 0.873 nan 8.270 nan 0.000 0.447 188 N N 1.241 119.944 118.700 0.005 0.000 2.120 188 N HA -0.189 4.547 4.740 -0.006 0.000 0.188 188 N C 1.656 177.170 175.510 0.007 0.000 1.024 188 N CA 1.499 54.554 53.050 0.009 0.000 0.852 188 N CB -0.380 38.117 38.487 0.016 0.000 1.003 188 N HN 0.277 nan 8.380 nan 0.000 0.424 189 L N -0.045 121.182 121.223 0.006 0.000 2.249 189 L HA 0.172 4.509 4.340 -0.006 0.000 0.207 189 L C 2.519 179.385 176.870 -0.007 0.000 1.090 189 L CA 0.114 54.957 54.840 0.005 0.000 0.802 189 L CB -0.233 41.832 42.059 0.010 0.000 0.947 189 L HN 0.026 nan 8.230 nan 0.000 0.453 190 L N 0.090 121.306 121.223 -0.011 0.000 2.083 190 L HA -0.190 4.146 4.340 -0.006 0.000 0.209 190 L C 2.818 179.670 176.870 -0.031 0.000 1.083 190 L CA 1.902 56.727 54.840 -0.024 0.000 0.752 190 L CB -0.843 41.205 42.059 -0.019 0.000 0.899 190 L HN 0.451 nan 8.230 nan 0.000 0.433 191 T N -3.650 110.892 114.554 -0.019 0.000 2.821 191 T HA -0.213 4.134 4.350 -0.006 0.000 0.267 191 T C 1.757 176.444 174.700 -0.023 0.000 1.046 191 T CA 0.879 62.967 62.100 -0.020 0.000 1.139 191 T CB -0.288 68.573 68.868 -0.010 0.000 0.871 191 T HN 0.365 nan 8.240 nan 0.000 0.454 192 Q N 1.067 120.858 119.800 -0.016 0.000 2.170 192 Q HA 0.027 4.364 4.340 -0.006 0.000 0.203 192 Q C 2.289 178.273 176.000 -0.026 0.000 0.976 192 Q CA 1.421 57.217 55.803 -0.011 0.000 0.858 192 Q CB -0.465 28.274 28.738 0.002 0.000 0.907 192 Q HN 0.827 nan 8.270 nan 0.000 0.433 193 I N -3.663 116.874 120.570 -0.055 0.000 3.810 193 I HA 0.342 4.508 4.170 -0.006 0.000 0.322 193 I C 0.655 176.670 176.117 -0.170 0.000 1.288 193 I CA 0.463 61.688 61.300 -0.125 0.000 1.143 193 I CB -0.323 37.563 38.000 -0.189 0.000 1.012 193 I HN 0.161 nan 8.210 nan 0.000 0.423 194 G N 1.872 110.614 108.800 -0.097 0.000 2.198 194 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.257 194 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.257 194 G C 0.318 175.168 174.900 -0.083 0.000 1.042 194 G CA 0.115 45.168 45.100 -0.079 0.000 0.791 194 G HN 0.949 nan 8.290 nan 0.000 0.502 195 A N -0.145 122.626 122.820 -0.081 0.000 2.340 195 A HA 0.907 5.223 4.320 -0.006 0.000 0.268 195 A C 0.758 178.319 177.584 -0.038 0.000 1.100 195 A CA 0.983 52.983 52.037 -0.063 0.000 0.803 195 A CB 0.751 19.716 19.000 -0.058 0.000 1.043 195 A HN 1.919 nan 8.150 nan 0.000 0.488 196 T N -0.447 114.090 114.554 -0.028 0.000 2.864 196 T HA 0.646 4.992 4.350 -0.006 0.000 0.299 196 T C -0.612 174.086 174.700 -0.002 0.000 1.166 196 T CA -0.709 61.381 62.100 -0.017 0.000 1.007 196 T CB 0.757 69.610 68.868 -0.024 0.000 1.219 196 T HN 0.455 nan 8.240 nan 0.000 0.506 197 L N 1.920 123.150 121.223 0.013 0.000 2.307 197 L HA 0.559 4.896 4.340 -0.006 0.000 0.282 197 L C -0.032 176.860 176.870 0.037 0.000 1.051 197 L CA -0.814 54.057 54.840 0.051 0.000 0.804 197 L CB 0.974 43.095 42.059 0.103 0.000 1.197 197 L HN 0.684 nan 8.230 nan 0.000 0.431 198 N N 3.961 122.704 118.700 0.073 0.000 2.310 198 N HA 0.629 5.366 4.740 -0.006 0.000 0.292 198 N C -1.234 174.354 175.510 0.129 0.000 1.049 198 N CA -0.308 52.745 53.050 0.005 0.000 0.849 198 N CB 2.731 41.214 38.487 -0.007 0.000 1.532 198 N HN 0.412 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574