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 2hs1_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 0.000 177.315 177.300 0.025 0.000 1.155 101 P CA 0.000 63.123 63.100 0.038 0.000 0.800 101 P CB 0.000 31.728 31.700 0.046 0.000 0.726 102 Q N 0.845 120.662 119.800 0.028 0.000 2.348 102 Q HA 0.634 4.977 4.340 0.006 0.000 0.265 102 Q C -1.041 174.979 176.000 0.034 0.000 0.998 102 Q CA -0.598 55.221 55.803 0.027 0.000 0.831 102 Q CB 0.859 29.615 28.738 0.030 0.000 1.251 102 Q HN 0.370 nan 8.270 nan 0.000 0.456 103 I N 4.233 124.819 120.570 0.027 0.000 2.330 103 I HA 0.256 4.430 4.170 0.006 0.000 0.289 103 I C 0.598 176.726 176.117 0.020 0.000 1.001 103 I CA -0.676 60.641 61.300 0.029 0.000 1.193 103 I CB 1.591 39.603 38.000 0.020 0.000 1.345 103 I HN 0.672 nan 8.210 nan 0.000 0.461 104 T N 3.733 118.313 114.554 0.044 0.000 2.788 104 T HA 0.462 4.815 4.350 0.006 0.000 0.287 104 T C 0.372 175.041 174.700 -0.052 0.000 1.007 104 T CA -0.531 61.573 62.100 0.008 0.000 1.005 104 T CB 1.333 70.291 68.868 0.149 0.000 1.012 104 T HN 0.490 nan 8.240 nan 0.000 0.530 105 L N -0.107 120.966 121.223 -0.250 0.000 3.202 105 L HA 0.341 4.684 4.340 0.006 0.000 0.278 105 L C 0.735 177.446 176.870 -0.265 0.000 1.268 105 L CA -0.563 54.137 54.840 -0.234 0.000 1.034 105 L CB -0.095 41.813 42.059 -0.252 0.000 1.407 105 L HN 0.774 nan 8.230 nan 0.000 0.581 106 W N 1.541 122.838 121.300 -0.005 0.000 2.595 106 W HA -0.022 4.642 4.660 0.006 0.000 0.257 106 W C 1.248 177.764 176.519 -0.006 0.000 1.267 106 W CA 0.089 57.430 57.345 -0.007 0.000 1.300 106 W CB 0.183 29.640 29.460 -0.004 0.000 1.120 106 W HN 0.116 nan 8.180 nan 0.000 0.618 107 K N -0.421 120.080 120.400 0.167 0.000 2.409 107 K HA 0.549 4.872 4.320 0.006 0.000 0.252 107 K C -0.252 176.374 176.600 0.044 0.000 1.036 107 K CA -1.092 55.252 56.287 0.096 0.000 0.871 107 K CB 0.988 33.543 32.500 0.092 0.000 1.374 107 K HN -0.283 nan 8.250 nan 0.000 0.459 108 R N 1.164 121.682 120.500 0.029 0.000 2.570 108 R HA 0.085 4.428 4.340 0.006 0.000 0.277 108 R C -1.935 174.373 176.300 0.013 0.000 1.039 108 R CA -1.257 54.849 56.100 0.011 0.000 1.065 108 R CB 0.072 30.378 30.300 0.009 0.000 0.964 108 R HN 0.467 nan 8.270 nan 0.000 0.428 109 P HA 0.095 nan 4.420 nan 0.000 0.231 109 P C -0.668 176.638 177.300 0.009 0.000 1.811 109 P CA 0.092 63.197 63.100 0.007 0.000 1.051 109 P CB 0.110 31.808 31.700 -0.003 0.000 1.951 110 L N 2.707 123.938 121.223 0.013 0.000 2.326 110 L HA 0.457 4.800 4.340 0.006 0.000 0.278 110 L C 0.908 177.788 176.870 0.017 0.000 1.092 110 L CA -0.667 54.181 54.840 0.013 0.000 0.810 110 L CB 1.375 43.441 42.059 0.012 0.000 1.153 110 L HN 0.117 nan 8.230 nan 0.000 0.439 111 V N -1.031 118.893 119.914 0.017 0.000 3.130 111 V HA 0.546 4.669 4.120 0.006 0.000 0.310 111 V C -0.019 176.085 176.094 0.018 0.000 1.158 111 V CA -0.764 61.549 62.300 0.022 0.000 1.029 111 V CB 1.747 33.588 31.823 0.030 0.000 1.057 111 V HN 0.647 nan 8.190 nan 0.000 0.436 112 T N 4.334 118.899 114.554 0.018 0.000 2.916 112 T HA 0.556 4.909 4.350 0.006 0.000 0.303 112 T C 0.057 174.765 174.700 0.014 0.000 1.025 112 T CA 0.572 62.680 62.100 0.012 0.000 1.142 112 T CB -0.001 68.872 68.868 0.009 0.000 0.947 112 T HN 0.964 nan 8.240 nan 0.000 0.544 113 I N -0.426 120.149 120.570 0.008 0.000 2.892 113 I HA 0.767 4.940 4.170 0.006 0.000 0.306 113 I C -0.702 175.415 176.117 0.000 0.000 1.078 113 I CA -1.290 60.015 61.300 0.008 0.000 1.032 113 I CB 2.348 40.352 38.000 0.008 0.000 1.229 113 I HN 0.338 nan 8.210 nan 0.000 0.435 114 K N 4.881 125.280 120.400 -0.001 0.000 2.463 114 K HA 0.701 5.024 4.320 0.006 0.000 0.255 114 K C -1.889 174.705 176.600 -0.010 0.000 0.942 114 K CA -0.681 55.601 56.287 -0.007 0.000 0.814 114 K CB 2.248 34.743 32.500 -0.008 0.000 1.122 114 K HN 0.825 nan 8.250 nan 0.000 0.425 115 I N 2.149 122.708 120.570 -0.018 0.000 2.692 115 I HA 0.324 4.497 4.170 0.006 0.000 0.293 115 I C 0.338 176.433 176.117 -0.037 0.000 1.200 115 I CA 0.004 61.288 61.300 -0.026 0.000 1.036 115 I CB 1.909 39.890 38.000 -0.031 0.000 1.258 115 I HN 0.862 nan 8.210 nan 0.000 0.421 116 G N 4.578 113.353 108.800 -0.043 0.000 2.321 116 G HA2 -0.131 3.832 3.960 0.006 0.000 0.287 116 G HA3 -0.131 3.832 3.960 0.006 0.000 0.287 116 G C 1.048 175.929 174.900 -0.032 0.000 1.018 116 G CA 0.687 45.759 45.100 -0.047 0.000 0.855 116 G HN 2.126 nan 8.290 nan 0.000 0.507 117 G N -2.240 106.547 108.800 -0.023 0.000 2.179 117 G HA2 -0.232 3.732 3.960 0.006 0.000 0.260 117 G HA3 -0.232 3.732 3.960 0.006 0.000 0.260 117 G C 0.164 175.054 174.900 -0.017 0.000 0.977 117 G CA 1.079 46.169 45.100 -0.017 0.000 0.641 117 G HN 1.201 nan 8.290 nan 0.000 0.533 118 Q N -0.551 119.237 119.800 -0.020 0.000 2.342 118 Q HA 0.698 5.041 4.340 0.006 0.000 0.267 118 Q C -0.009 175.982 176.000 -0.015 0.000 1.038 118 Q CA -0.862 54.930 55.803 -0.018 0.000 0.832 118 Q CB 2.075 30.799 28.738 -0.022 0.000 1.323 118 Q HN 0.289 nan 8.270 nan 0.000 0.448 119 L N 2.637 123.853 121.223 -0.012 0.000 2.319 119 L HA 0.399 4.742 4.340 0.006 0.000 0.280 119 L C -0.007 176.857 176.870 -0.009 0.000 1.099 119 L CA 0.180 55.014 54.840 -0.009 0.000 0.828 119 L CB 0.395 42.449 42.059 -0.007 0.000 1.150 119 L HN 0.488 nan 8.230 nan 0.000 0.442 120 K N 2.465 122.861 120.400 -0.008 0.000 2.283 120 K HA 0.559 4.883 4.320 0.006 0.000 0.257 120 K C -1.207 175.392 176.600 -0.003 0.000 1.066 120 K CA -0.912 55.371 56.287 -0.007 0.000 0.891 120 K CB 2.362 34.855 32.500 -0.011 0.000 1.438 120 K HN 0.590 nan 8.250 nan 0.000 0.464 121 E N -0.120 120.079 120.200 -0.002 0.000 2.317 121 E HA 0.764 5.117 4.350 0.006 0.000 0.270 121 E C -1.660 174.940 176.600 0.001 0.000 0.885 121 E CA -1.252 55.150 56.400 0.002 0.000 0.760 121 E CB 2.234 31.937 29.700 0.004 0.000 1.227 121 E HN 0.545 nan 8.360 nan 0.000 0.434 122 A N 2.099 124.922 122.820 0.005 0.000 2.549 122 A HA 0.498 4.822 4.320 0.006 0.000 0.297 122 A C -1.601 175.986 177.584 0.005 0.000 1.061 122 A CA -0.844 51.195 52.037 0.004 0.000 0.690 122 A CB 1.583 20.586 19.000 0.004 0.000 1.287 122 A HN 0.502 nan 8.150 nan 0.000 0.402 123 L N 1.641 122.865 121.223 0.002 0.000 2.367 123 L HA 0.398 4.741 4.340 0.006 0.000 0.275 123 L C -0.304 176.567 176.870 0.001 0.000 1.129 123 L CA -0.125 54.715 54.840 0.000 0.000 0.839 123 L CB 0.288 42.345 42.059 -0.004 0.000 1.133 123 L HN 0.565 nan 8.230 nan 0.000 0.453 124 L N 5.183 126.406 121.223 0.001 0.000 2.363 124 L HA 0.212 4.555 4.340 0.006 0.000 0.286 124 L C -0.316 176.550 176.870 -0.007 0.000 1.106 124 L CA -0.067 54.772 54.840 -0.001 0.000 0.859 124 L CB 0.087 42.146 42.059 -0.001 0.000 1.223 124 L HN 0.558 nan 8.230 nan 0.000 0.446 125 D N 1.816 122.212 120.400 -0.006 0.000 2.461 125 D HA 0.102 4.746 4.640 0.006 0.000 0.240 125 D C 1.259 177.554 176.300 -0.009 0.000 1.094 125 D CA -0.382 53.611 54.000 -0.010 0.000 0.868 125 D CB 1.488 42.282 40.800 -0.011 0.000 1.062 125 D HN 0.538 nan 8.370 nan 0.000 0.530 126 T N -0.145 114.402 114.554 -0.011 0.000 3.035 126 T HA 0.009 4.362 4.350 0.006 0.000 0.268 126 T C 1.737 176.431 174.700 -0.009 0.000 1.109 126 T CA 0.716 62.811 62.100 -0.008 0.000 1.119 126 T CB 0.031 68.896 68.868 -0.005 0.000 0.900 126 T HN 0.299 nan 8.240 nan 0.000 0.503 127 G N 0.771 109.563 108.800 -0.015 0.000 2.813 127 G HA2 0.457 4.420 3.960 0.006 0.000 0.209 127 G HA3 0.457 4.420 3.960 0.006 0.000 0.209 127 G C 0.516 175.407 174.900 -0.015 0.000 1.150 127 G CA 0.057 45.147 45.100 -0.017 0.000 0.785 127 G HN 0.822 nan 8.290 nan 0.000 0.535 128 A N 0.554 123.367 122.820 -0.012 0.000 2.260 128 A HA 0.510 4.834 4.320 0.006 0.000 0.308 128 A C 0.738 178.321 177.584 -0.002 0.000 1.254 128 A CA -0.456 51.575 52.037 -0.009 0.000 0.874 128 A CB 0.730 19.726 19.000 -0.007 0.000 1.153 128 A HN 0.053 nan 8.150 nan 0.000 0.527 129 D N 1.011 121.412 120.400 0.000 0.000 2.144 129 D HA -0.056 4.587 4.640 0.006 0.000 0.200 129 D C 0.045 176.352 176.300 0.012 0.000 0.978 129 D CA 1.548 55.552 54.000 0.007 0.000 0.833 129 D CB 0.243 41.049 40.800 0.010 0.000 0.961 129 D HN 0.630 nan 8.370 nan 0.000 0.470 130 D N -0.470 119.938 120.400 0.013 0.000 2.350 130 D HA 0.253 4.897 4.640 0.006 0.000 0.238 130 D C -0.404 175.906 176.300 0.018 0.000 0.989 130 D CA -0.277 53.736 54.000 0.020 0.000 0.921 130 D CB 1.947 42.764 40.800 0.028 0.000 1.297 130 D HN -0.244 nan 8.370 nan 0.000 0.490 131 T N 1.178 115.747 114.554 0.024 0.000 2.767 131 T HA 0.472 4.826 4.350 0.006 0.000 0.288 131 T C -0.251 174.465 174.700 0.026 0.000 0.963 131 T CA -0.345 61.768 62.100 0.021 0.000 1.019 131 T CB 0.484 69.367 68.868 0.024 0.000 0.923 131 T HN 0.224 nan 8.240 nan 0.000 0.468 132 I N 5.495 126.075 120.570 0.017 0.000 2.582 132 I HA 0.727 4.900 4.170 0.006 0.000 0.292 132 I C -1.086 175.035 176.117 0.008 0.000 1.066 132 I CA -1.214 60.097 61.300 0.017 0.000 1.053 132 I CB 1.206 39.214 38.000 0.013 0.000 1.241 132 I HN 0.720 nan 8.210 nan 0.000 0.421 133 I N 2.521 123.094 120.570 0.006 0.000 3.264 133 I HA 0.656 4.830 4.170 0.006 0.000 0.315 133 I C -0.686 175.424 176.117 -0.012 0.000 1.154 133 I CA -0.937 60.359 61.300 -0.006 0.000 0.962 133 I CB 1.898 39.890 38.000 -0.013 0.000 1.265 133 I HN 0.526 nan 8.210 nan 0.000 0.463 134 E N 1.123 121.312 120.200 -0.018 0.000 2.392 134 E HA 0.089 4.442 4.350 0.006 0.000 0.259 134 E C -0.515 176.066 176.600 -0.032 0.000 1.108 134 E CA -0.461 55.926 56.400 -0.022 0.000 0.916 134 E CB 0.538 30.227 29.700 -0.019 0.000 0.989 134 E HN 0.519 nan 8.360 nan 0.000 0.432 135 E N 2.284 122.463 120.200 -0.034 0.000 2.652 135 E HA -0.056 4.297 4.350 0.006 0.000 0.255 135 E C -0.554 176.016 176.600 -0.050 0.000 0.952 135 E CA 0.610 56.983 56.400 -0.045 0.000 0.947 135 E CB 0.161 29.836 29.700 -0.042 0.000 0.912 135 E HN 0.372 nan 8.360 nan 0.000 0.489 136 M N 0.798 120.357 119.600 -0.070 0.000 2.833 136 M HA 0.374 4.857 4.480 0.006 0.000 0.270 136 M C -1.242 174.991 176.300 -0.111 0.000 1.209 136 M CA -0.946 54.307 55.300 -0.078 0.000 0.826 136 M CB 1.682 34.233 32.600 -0.083 0.000 1.657 136 M HN 0.048 nan 8.290 nan 0.000 0.492 137 S N 1.653 117.294 115.700 -0.099 0.000 2.513 137 S HA 0.769 5.242 4.470 0.006 0.000 0.276 137 S C -0.647 173.838 174.600 -0.191 0.000 1.254 137 S CA -0.641 57.495 58.200 -0.108 0.000 1.053 137 S CB 0.376 63.548 63.200 -0.046 0.000 0.958 137 S HN 0.480 nan 8.310 nan 0.000 0.491 138 L N 3.881 124.913 121.223 -0.318 0.000 2.371 138 L HA 0.592 4.936 4.340 0.006 0.000 0.262 138 L C -2.174 174.597 176.870 -0.165 0.000 1.006 138 L CA -2.193 52.401 54.840 -0.410 0.000 0.818 138 L CB 2.117 43.624 42.059 -0.920 0.000 1.354 138 L HN 0.422 nan 8.230 nan 0.000 0.415 139 P HA 0.458 nan 4.420 nan 0.000 0.276 139 P C -0.101 177.333 177.300 0.224 0.000 1.244 139 P CA 0.154 63.309 63.100 0.090 0.000 0.801 139 P CB 1.402 33.132 31.700 0.050 0.000 1.006 140 G N 0.857 109.781 108.800 0.206 0.000 2.710 140 G HA2 -0.117 3.847 3.960 0.006 0.000 0.668 140 G HA3 -0.117 3.847 3.960 0.006 0.000 0.668 140 G C -0.763 174.269 174.900 0.219 0.000 1.320 140 G CA -0.916 44.299 45.100 0.191 0.000 0.860 140 G HN 0.679 nan 8.290 nan 0.000 0.538 141 R N -0.010 120.540 120.500 0.082 0.000 2.490 141 R HA 0.396 4.739 4.340 0.006 0.000 0.280 141 R C 0.613 176.847 176.300 -0.110 0.000 1.077 141 R CA 0.067 56.123 56.100 -0.074 0.000 1.065 141 R CB 0.541 30.759 30.300 -0.138 0.000 1.003 141 R HN 0.734 nan 8.270 nan 0.000 0.470 142 W N 1.235 122.360 121.300 -0.293 0.000 2.736 142 W HA 0.598 5.261 4.660 0.005 0.000 0.355 142 W C -0.951 175.406 176.519 -0.270 0.000 1.102 142 W CA -1.039 55.994 57.345 -0.520 0.000 1.164 142 W CB 0.778 29.608 29.460 -1.050 0.000 1.422 142 W HN 0.216 nan 8.180 nan 0.000 0.572 143 K N 2.220 122.681 120.400 0.102 0.000 2.316 143 K HA 0.397 4.721 4.320 0.006 0.000 0.251 143 K C -2.511 174.268 176.600 0.299 0.000 0.934 143 K CA -1.814 54.523 56.287 0.082 0.000 0.802 143 K CB 2.569 35.074 32.500 0.008 0.000 1.171 143 K HN 0.067 nan 8.250 nan 0.000 0.426 144 P HA 0.163 nan 4.420 nan 0.000 0.276 144 P C -1.024 176.350 177.300 0.123 0.000 1.230 144 P CA -0.273 62.981 63.100 0.257 0.000 0.776 144 P CB 0.970 32.823 31.700 0.254 0.000 0.888 145 K N 2.386 122.841 120.400 0.091 0.000 2.469 145 K HA 0.623 4.946 4.320 0.006 0.000 0.268 145 K C -0.271 176.371 176.600 0.070 0.000 1.027 145 K CA -0.868 55.461 56.287 0.069 0.000 0.893 145 K CB 2.005 34.546 32.500 0.068 0.000 1.460 145 K HN 0.504 nan 8.250 nan 0.000 0.449 146 M N 1.752 121.403 119.600 0.085 0.000 2.530 146 M HA 0.555 5.038 4.480 0.006 0.000 0.307 146 M C -0.547 175.873 176.300 0.199 0.000 1.161 146 M CA -0.944 54.444 55.300 0.146 0.000 0.903 146 M CB 2.285 34.959 32.600 0.124 0.000 1.711 146 M HN 0.551 nan 8.290 nan 0.000 0.451 147 I N -0.984 119.712 120.570 0.210 0.000 2.608 147 I HA 0.889 5.062 4.170 0.006 0.000 0.295 147 I C -0.181 175.967 176.117 0.052 0.000 1.049 147 I CA -0.869 60.515 61.300 0.139 0.000 1.063 147 I CB 2.065 40.097 38.000 0.053 0.000 1.248 147 I HN 0.687 nan 8.210 nan 0.000 0.424 148 G N 2.959 111.646 108.800 -0.189 0.000 2.322 148 G HA2 0.640 4.603 3.960 0.006 0.000 0.309 148 G HA3 0.640 4.603 3.960 0.006 0.000 0.309 148 G C -0.231 174.428 174.900 -0.401 0.000 1.121 148 G CA -0.210 44.394 45.100 -0.826 0.000 0.886 148 G HN 1.085 nan 8.290 nan 0.000 0.447 149 G N 0.812 109.408 108.800 -0.340 0.000 3.259 149 G HA2 0.354 4.318 3.960 0.006 0.000 0.178 149 G HA3 0.354 4.318 3.960 0.006 0.000 0.178 149 G C 1.054 175.846 174.900 -0.180 0.000 1.129 149 G CA -0.543 44.436 45.100 -0.203 0.000 0.816 149 G HN 0.444 nan 8.290 nan 0.000 0.634 150 I N 0.810 121.312 120.570 -0.114 0.000 2.286 150 I HA -0.078 4.095 4.170 0.006 0.000 0.248 150 I C 2.300 178.366 176.117 -0.085 0.000 1.115 150 I CA 1.840 63.088 61.300 -0.087 0.000 1.392 150 I CB -0.019 37.946 38.000 -0.059 0.000 1.065 150 I HN 0.491 nan 8.210 nan 0.000 0.418 151 G N -0.385 108.364 108.800 -0.084 0.000 3.192 151 G HA2 0.481 4.445 3.960 0.006 0.000 0.239 151 G HA3 0.481 4.445 3.960 0.006 0.000 0.239 151 G C 0.385 175.247 174.900 -0.063 0.000 1.084 151 G CA 0.535 45.599 45.100 -0.059 0.000 0.784 151 G HN 0.556 nan 8.290 nan 0.000 0.540 152 G N -0.830 107.896 108.800 -0.123 0.000 2.368 152 G HA2 0.286 4.250 3.960 0.006 0.000 0.302 152 G HA3 0.286 4.250 3.960 0.006 0.000 0.302 152 G C -1.254 173.524 174.900 -0.204 0.000 1.329 152 G CA -1.187 43.852 45.100 -0.102 0.000 0.935 152 G HN 0.057 nan 8.290 nan 0.000 0.590 153 F N 0.286 120.236 119.950 0.000 0.000 2.382 153 F HA 0.721 5.250 4.527 0.005 0.000 0.331 153 F C 1.257 177.057 175.800 -0.001 0.000 1.121 153 F CA 0.107 58.108 58.000 0.001 0.000 1.183 153 F CB 1.335 40.337 39.000 0.002 0.000 1.207 153 F HN 0.540 nan 8.300 nan 0.000 0.555 154 I N -1.002 119.672 120.570 0.172 0.000 2.730 154 I HA 0.519 4.693 4.170 0.006 0.000 0.298 154 I C -1.290 174.890 176.117 0.105 0.000 1.089 154 I CA -1.248 60.113 61.300 0.102 0.000 1.041 154 I CB 2.156 40.182 38.000 0.044 0.000 1.235 154 I HN 0.376 nan 8.210 nan 0.000 0.423 155 K N 4.267 124.705 120.400 0.064 0.000 2.297 155 K HA 0.559 4.883 4.320 0.006 0.000 0.286 155 K C -0.488 176.118 176.600 0.010 0.000 1.053 155 K CA -0.516 55.794 56.287 0.039 0.000 0.940 155 K CB 1.648 34.160 32.500 0.020 0.000 1.019 155 K HN 0.590 nan 8.250 nan 0.000 0.475 156 V N 0.102 120.023 119.914 0.012 0.000 3.040 156 V HA 0.565 4.689 4.120 0.006 0.000 0.312 156 V C -0.749 175.318 176.094 -0.044 0.000 1.115 156 V CA -1.322 60.970 62.300 -0.013 0.000 0.998 156 V CB 1.964 33.800 31.823 0.022 0.000 1.042 156 V HN 0.671 nan 8.190 nan 0.000 0.433 157 R N 1.823 122.261 120.500 -0.104 0.000 2.346 157 R HA 0.485 4.828 4.340 0.006 0.000 0.311 157 R C -0.613 175.678 176.300 -0.015 0.000 0.983 157 R CA -0.447 55.550 56.100 -0.171 0.000 0.880 157 R CB 1.758 31.725 30.300 -0.556 0.000 1.100 157 R HN 0.894 nan 8.270 nan 0.000 0.453 158 Q N 3.401 123.211 119.800 0.017 0.000 2.331 158 Q HA 0.210 4.554 4.340 0.006 0.000 0.257 158 Q C -1.470 174.521 176.000 -0.015 0.000 0.957 158 Q CA -0.458 55.380 55.803 0.058 0.000 0.923 158 Q CB 0.755 29.533 28.738 0.067 0.000 1.212 158 Q HN 0.513 nan 8.270 nan 0.000 0.443 159 Y N 2.234 122.606 120.300 0.119 0.000 2.352 159 Y HA 0.320 4.871 4.550 0.002 0.000 0.339 159 Y C -0.196 175.750 175.900 0.076 0.000 0.992 159 Y CA -0.786 57.385 58.100 0.117 0.000 1.100 159 Y CB 1.528 40.047 38.460 0.098 0.000 1.192 159 Y HN 0.583 nan 8.280 nan 0.000 0.458 160 D N 2.529 123.047 120.400 0.195 0.000 2.217 160 D HA 0.178 4.822 4.640 0.006 0.000 0.248 160 D C -0.312 176.056 176.300 0.112 0.000 1.008 160 D CA -0.175 53.899 54.000 0.122 0.000 0.914 160 D CB 1.169 42.015 40.800 0.077 0.000 1.182 160 D HN 0.460 nan 8.370 nan 0.000 0.451 161 Q N 0.201 120.049 119.800 0.079 0.000 2.463 161 Q HA -0.163 4.181 4.340 0.006 0.000 0.299 161 Q C -0.566 175.470 176.000 0.060 0.000 1.353 161 Q CA 0.617 56.456 55.803 0.060 0.000 0.828 161 Q CB -1.241 27.528 28.738 0.051 0.000 1.157 161 Q HN 0.425 nan 8.270 nan 0.000 0.436 162 I N 0.949 121.556 120.570 0.061 0.000 2.365 162 I HA 0.277 4.450 4.170 0.006 0.000 0.291 162 I C 1.338 177.471 176.117 0.026 0.000 1.004 162 I CA -0.948 60.377 61.300 0.041 0.000 1.311 162 I CB 0.869 38.891 38.000 0.036 0.000 1.401 162 I HN 0.141 nan 8.210 nan 0.000 0.491 163 I N 6.971 127.551 120.570 0.016 0.000 2.581 163 I HA 0.095 4.269 4.170 0.006 0.000 0.285 163 I C 0.152 176.274 176.117 0.008 0.000 1.129 163 I CA 0.479 61.786 61.300 0.013 0.000 1.397 163 I CB 0.096 38.102 38.000 0.010 0.000 1.399 163 I HN 0.283 nan 8.210 nan 0.000 0.537 164 I N 6.382 126.960 120.570 0.013 0.000 2.418 164 I HA 0.252 4.426 4.170 0.006 0.000 0.287 164 I C -0.038 176.091 176.117 0.021 0.000 1.008 164 I CA -0.642 60.665 61.300 0.011 0.000 1.104 164 I CB 1.841 39.849 38.000 0.013 0.000 1.264 164 I HN 0.549 nan 8.210 nan 0.000 0.438 165 E N 6.706 126.916 120.200 0.016 0.000 2.259 165 E HA 0.433 4.787 4.350 0.006 0.000 0.281 165 E C -1.059 175.562 176.600 0.034 0.000 1.037 165 E CA -0.266 56.148 56.400 0.024 0.000 0.854 165 E CB 0.903 30.606 29.700 0.005 0.000 1.051 165 E HN 0.437 nan 8.360 nan 0.000 0.409 166 I N 4.248 124.857 120.570 0.066 0.000 2.382 166 I HA 0.323 4.497 4.170 0.006 0.000 0.285 166 I C 0.268 176.457 176.117 0.120 0.000 1.007 166 I CA -0.572 60.772 61.300 0.074 0.000 1.142 166 I CB 1.589 39.630 38.000 0.068 0.000 1.289 166 I HN 0.797 nan 8.210 nan 0.000 0.453 167 A N 4.890 127.758 122.820 0.080 0.000 2.704 167 A HA -0.112 4.211 4.320 0.006 0.000 0.299 167 A C 1.455 179.065 177.584 0.044 0.000 1.507 167 A CA 1.012 53.101 52.037 0.087 0.000 0.776 167 A CB -1.834 17.246 19.000 0.133 0.000 1.027 167 A HN 1.799 nan 8.150 nan 0.000 0.475 168 G N -2.642 106.139 108.800 -0.032 0.000 2.176 168 G HA2 -0.206 3.757 3.960 0.006 0.000 0.253 168 G HA3 -0.206 3.757 3.960 0.006 0.000 0.253 168 G C -0.168 174.545 174.900 -0.312 0.000 0.979 168 G CA 0.887 45.884 45.100 -0.172 0.000 0.641 168 G HN 1.760 nan 8.290 nan 0.000 0.530 169 H N 0.058 119.130 119.070 0.003 0.000 2.481 169 H HA 0.571 5.130 4.556 0.005 0.000 0.333 169 H C 0.260 175.590 175.328 0.003 0.000 1.066 169 H CA -0.524 55.526 56.048 0.003 0.000 1.209 169 H CB 1.466 31.230 29.762 0.004 0.000 1.445 169 H HN 0.239 nan 8.280 nan 0.000 0.488 170 K N 2.370 122.826 120.400 0.094 0.000 2.350 170 K HA 0.586 4.909 4.320 0.006 0.000 0.279 170 K C -0.809 175.828 176.600 0.062 0.000 1.027 170 K CA -0.350 55.973 56.287 0.059 0.000 0.969 170 K CB 0.410 32.931 32.500 0.035 0.000 0.954 170 K HN 0.730 nan 8.250 nan 0.000 0.474 171 A N 4.644 127.492 122.820 0.045 0.000 2.498 171 A HA 0.697 5.020 4.320 0.006 0.000 0.298 171 A C -1.201 176.401 177.584 0.029 0.000 1.075 171 A CA -0.899 51.160 52.037 0.036 0.000 0.714 171 A CB 0.999 20.020 19.000 0.034 0.000 1.299 171 A HN 0.705 nan 8.150 nan 0.000 0.407 172 I N 0.817 121.404 120.570 0.027 0.000 2.533 172 I HA 0.706 4.879 4.170 0.006 0.000 0.290 172 I C 0.480 176.615 176.117 0.030 0.000 1.056 172 I CA -0.179 61.138 61.300 0.028 0.000 1.057 172 I CB 2.368 40.384 38.000 0.026 0.000 1.240 172 I HN 1.044 nan 8.210 nan 0.000 0.423 173 G N 3.099 111.920 108.800 0.036 0.000 2.348 173 G HA2 0.250 4.213 3.960 0.006 0.000 0.296 173 G HA3 0.250 4.213 3.960 0.006 0.000 0.296 173 G C -1.284 173.649 174.900 0.055 0.000 1.258 173 G CA -0.552 44.572 45.100 0.041 0.000 0.868 173 G HN 0.346 nan 8.290 nan 0.000 0.488 174 T N 0.356 114.944 114.554 0.057 0.000 2.884 174 T HA 0.506 4.859 4.350 0.006 0.000 0.298 174 T C -0.183 174.564 174.700 0.079 0.000 0.998 174 T CA 0.077 62.224 62.100 0.077 0.000 1.124 174 T CB 1.267 70.175 68.868 0.067 0.000 0.931 174 T HN 0.622 nan 8.240 nan 0.000 0.531 175 V N 5.153 125.135 119.914 0.113 0.000 2.483 175 V HA 0.407 4.530 4.120 0.006 0.000 0.297 175 V C -0.135 176.050 176.094 0.153 0.000 1.027 175 V CA -0.886 61.475 62.300 0.102 0.000 0.855 175 V CB 1.533 33.396 31.823 0.067 0.000 0.995 175 V HN 0.715 nan 8.190 nan 0.000 0.424 176 L N 4.970 126.257 121.223 0.107 0.000 2.334 176 L HA 0.684 5.027 4.340 0.006 0.000 0.277 176 L C -0.510 176.413 176.870 0.089 0.000 1.075 176 L CA -0.720 54.185 54.840 0.108 0.000 0.804 176 L CB 1.667 43.766 42.059 0.067 0.000 1.174 176 L HN 0.329 nan 8.230 nan 0.000 0.438 177 V N 1.561 121.533 119.914 0.097 0.000 2.540 177 V HA 0.947 5.070 4.120 0.006 0.000 0.302 177 V C 0.321 176.415 176.094 -0.000 0.000 1.035 177 V CA -0.232 62.094 62.300 0.043 0.000 0.873 177 V CB 1.398 33.257 31.823 0.060 0.000 0.992 177 V HN 1.016 nan 8.190 nan 0.000 0.428 178 G N 4.861 113.653 108.800 -0.013 0.000 2.321 178 G HA2 0.419 4.383 3.960 0.006 0.000 0.296 178 G HA3 0.419 4.383 3.960 0.006 0.000 0.296 178 G C -3.211 171.679 174.900 -0.016 0.000 1.287 178 G CA -0.511 44.576 45.100 -0.022 0.000 0.846 178 G HN 0.400 nan 8.290 nan 0.000 0.508 179 P HA 0.207 nan 4.420 nan 0.000 0.220 179 P C 0.180 177.475 177.300 -0.009 0.000 1.806 179 P CA 0.233 63.326 63.100 -0.011 0.000 0.976 179 P CB 0.084 31.778 31.700 -0.009 0.000 1.952 180 T N 2.245 116.793 114.554 -0.009 0.000 2.910 180 T HA 0.265 4.619 4.350 0.006 0.000 0.293 180 T C -1.192 173.501 174.700 -0.011 0.000 1.015 180 T CA -1.899 60.195 62.100 -0.010 0.000 1.094 180 T CB 0.668 69.531 68.868 -0.009 0.000 0.968 180 T HN 0.099 nan 8.240 nan 0.000 0.521 181 P HA 0.132 nan 4.420 nan 0.000 0.236 181 P C -0.020 177.275 177.300 -0.009 0.000 1.177 181 P CA 0.336 63.430 63.100 -0.010 0.000 0.773 181 P CB -0.053 31.641 31.700 -0.010 0.000 0.878 182 V N -3.356 116.553 119.914 -0.009 0.000 2.932 182 V HA 0.525 4.648 4.120 0.006 0.000 0.307 182 V C -0.939 175.151 176.094 -0.007 0.000 1.147 182 V CA -1.336 60.959 62.300 -0.008 0.000 0.951 182 V CB 1.802 33.621 31.823 -0.007 0.000 1.031 182 V HN -0.226 nan 8.190 nan 0.000 0.426 183 N N 3.329 122.025 118.700 -0.006 0.000 2.492 183 N HA 0.513 5.257 4.740 0.006 0.000 0.262 183 N C -0.705 174.803 175.510 -0.003 0.000 1.202 183 N CA 0.291 53.337 53.050 -0.005 0.000 0.926 183 N CB 1.237 39.721 38.487 -0.006 0.000 1.078 183 N HN 0.782 nan 8.380 nan 0.000 0.454 184 I N 2.931 123.500 120.570 -0.002 0.000 2.447 184 I HA 0.264 4.437 4.170 0.006 0.000 0.287 184 I C -0.405 175.714 176.117 0.003 0.000 1.023 184 I CA -0.735 60.565 61.300 -0.001 0.000 1.083 184 I CB 1.753 39.750 38.000 -0.004 0.000 1.245 184 I HN 0.160 nan 8.210 nan 0.000 0.434 185 I N 5.573 126.145 120.570 0.003 0.000 2.297 185 I HA 0.360 4.533 4.170 0.006 0.000 0.291 185 I C 0.878 176.997 176.117 0.004 0.000 1.033 185 I CA 0.062 61.366 61.300 0.006 0.000 1.253 185 I CB 0.469 38.474 38.000 0.008 0.000 1.396 185 I HN 0.606 nan 8.210 nan 0.000 0.476 186 G N 5.801 114.605 108.800 0.007 0.000 2.557 186 G HA2 0.390 4.353 3.960 0.006 0.000 0.302 186 G HA3 0.390 4.353 3.960 0.006 0.000 0.302 186 G C 0.876 175.780 174.900 0.006 0.000 1.311 186 G CA -0.540 44.563 45.100 0.005 0.000 1.030 186 G HN 0.560 nan 8.290 nan 0.000 0.509 187 R N 0.124 120.627 120.500 0.005 0.000 2.120 187 R HA -0.130 4.214 4.340 0.006 0.000 0.234 187 R C 2.380 178.684 176.300 0.007 0.000 1.123 187 R CA 1.399 57.501 56.100 0.004 0.000 0.975 187 R CB -0.175 30.127 30.300 0.004 0.000 0.866 187 R HN 0.705 nan 8.270 nan 0.000 0.446 188 N N 1.272 119.978 118.700 0.011 0.000 2.205 188 N HA -0.193 4.551 4.740 0.006 0.000 0.186 188 N C 1.502 177.021 175.510 0.014 0.000 1.015 188 N CA 1.454 54.513 53.050 0.015 0.000 0.862 188 N CB -0.201 38.299 38.487 0.021 0.000 0.986 188 N HN 0.305 nan 8.380 nan 0.000 0.429 189 L N -0.254 120.977 121.223 0.013 0.000 2.470 189 L HA 0.221 4.565 4.340 0.006 0.000 0.219 189 L C 2.408 179.281 176.870 0.005 0.000 1.071 189 L CA -0.023 54.824 54.840 0.013 0.000 0.850 189 L CB -0.124 41.945 42.059 0.017 0.000 1.040 189 L HN -0.019 nan 8.230 nan 0.000 0.475 190 L N 0.273 121.496 121.223 0.000 0.000 2.079 190 L HA -0.201 4.142 4.340 0.006 0.000 0.210 190 L C 2.806 179.666 176.870 -0.016 0.000 1.081 190 L CA 1.999 56.833 54.840 -0.010 0.000 0.752 190 L CB -0.997 41.056 42.059 -0.009 0.000 0.896 190 L HN 0.449 nan 8.230 nan 0.000 0.433 191 T N -3.836 110.713 114.554 -0.009 0.000 2.881 191 T HA -0.182 4.171 4.350 0.006 0.000 0.270 191 T C 1.797 176.490 174.700 -0.012 0.000 1.068 191 T CA 0.731 62.825 62.100 -0.010 0.000 1.131 191 T CB -0.179 68.687 68.868 -0.004 0.000 0.871 191 T HN 0.248 nan 8.240 nan 0.000 0.479 192 Q N 1.219 121.015 119.800 -0.006 0.000 2.297 192 Q HA 0.170 4.514 4.340 0.006 0.000 0.204 192 Q C 2.321 178.314 176.000 -0.010 0.000 0.962 192 Q CA 0.935 56.737 55.803 -0.001 0.000 0.879 192 Q CB -0.360 28.384 28.738 0.011 0.000 0.947 192 Q HN 0.912 nan 8.270 nan 0.000 0.462 193 I N -4.493 116.057 120.570 -0.033 0.000 3.956 193 I HA 0.409 4.582 4.170 0.006 0.000 0.333 193 I C 0.780 176.827 176.117 -0.117 0.000 1.302 193 I CA 0.461 61.710 61.300 -0.085 0.000 1.122 193 I CB 0.124 38.055 38.000 -0.115 0.000 1.013 193 I HN 0.092 nan 8.210 nan 0.000 0.405 194 G N 1.993 110.752 108.800 -0.068 0.000 2.198 194 G HA2 -0.224 3.739 3.960 0.006 0.000 0.257 194 G HA3 -0.224 3.739 3.960 0.006 0.000 0.257 194 G C 0.371 175.231 174.900 -0.067 0.000 1.042 194 G CA 0.095 45.158 45.100 -0.062 0.000 0.791 194 G HN 0.955 nan 8.290 nan 0.000 0.502 195 A N 0.060 122.842 122.820 -0.063 0.000 2.425 195 A HA 0.782 5.106 4.320 0.006 0.000 0.249 195 A C 0.856 178.421 177.584 -0.032 0.000 1.084 195 A CA 1.170 53.176 52.037 -0.052 0.000 0.781 195 A CB 0.453 19.427 19.000 -0.043 0.000 1.019 195 A HN 1.910 nan 8.150 nan 0.000 0.490 196 T N -0.143 114.395 114.554 -0.025 0.000 2.903 196 T HA 0.577 4.930 4.350 0.006 0.000 0.299 196 T C -0.790 173.911 174.700 0.001 0.000 1.093 196 T CA -0.743 61.348 62.100 -0.015 0.000 1.002 196 T CB 1.068 69.921 68.868 -0.025 0.000 1.127 196 T HN 0.552 nan 8.240 nan 0.000 0.488 197 L N 2.211 123.446 121.223 0.020 0.000 2.276 197 L HA 0.517 4.860 4.340 0.006 0.000 0.286 197 L C -0.407 176.499 176.870 0.059 0.000 1.061 197 L CA -0.292 54.587 54.840 0.066 0.000 0.807 197 L CB 0.509 42.631 42.059 0.105 0.000 1.177 197 L HN 0.775 nan 8.230 nan 0.000 0.429 198 N N 5.629 124.380 118.700 0.086 0.000 2.346 198 N HA 0.677 5.420 4.740 0.006 0.000 0.289 198 N C -1.389 174.217 175.510 0.159 0.000 1.027 198 N CA -0.406 52.656 53.050 0.020 0.000 0.864 198 N CB 1.725 40.215 38.487 0.005 0.000 1.370 198 N HN 0.467 nan 8.380 nan 0.000 0.481 199 F N 0.000 119.936 119.950 -0.023 0.000 2.286 199 F HA 0.000 4.530 4.527 0.005 0.000 0.279 199 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 199 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574