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 2nnk_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 0.000 177.309 177.300 0.015 0.000 1.155 101 P CA 0.000 63.117 63.100 0.029 0.000 0.800 101 P CB 0.000 31.719 31.700 0.032 0.000 0.726 102 Q N 0.886 120.699 119.800 0.023 0.000 2.357 102 Q HA 0.649 4.986 4.340 -0.004 0.000 0.266 102 Q C -1.164 174.855 176.000 0.031 0.000 1.021 102 Q CA -0.569 55.248 55.803 0.023 0.000 0.784 102 Q CB 0.846 29.602 28.738 0.029 0.000 1.243 102 Q HN 0.387 nan 8.270 nan 0.000 0.465 103 I N 4.025 124.608 120.570 0.022 0.000 2.355 103 I HA 0.277 4.445 4.170 -0.004 0.000 0.288 103 I C 0.596 176.726 176.117 0.023 0.000 0.999 103 I CA -0.705 60.612 61.300 0.027 0.000 1.163 103 I CB 1.732 39.740 38.000 0.012 0.000 1.316 103 I HN 0.659 nan 8.210 nan 0.000 0.454 104 T N 3.536 118.123 114.554 0.055 0.000 2.754 104 T HA 0.456 4.803 4.350 -0.004 0.000 0.286 104 T C 0.454 175.132 174.700 -0.038 0.000 0.997 104 T CA -0.508 61.612 62.100 0.033 0.000 0.982 104 T CB 1.256 70.248 68.868 0.207 0.000 1.027 104 T HN 0.496 nan 8.240 nan 0.000 0.529 105 L N -0.478 120.599 121.223 -0.242 0.000 3.014 105 L HA 0.337 4.674 4.340 -0.004 0.000 0.263 105 L C 1.056 177.768 176.870 -0.263 0.000 1.207 105 L CA -0.556 54.140 54.840 -0.240 0.000 1.017 105 L CB -0.117 41.782 42.059 -0.267 0.000 1.360 105 L HN 0.756 nan 8.230 nan 0.000 0.560 106 W N 1.046 122.342 121.300 -0.007 0.000 2.425 106 W HA -0.027 4.631 4.660 -0.004 0.000 0.277 106 W C 1.052 177.566 176.519 -0.008 0.000 1.231 106 W CA 0.360 57.701 57.345 -0.008 0.000 1.248 106 W CB 0.051 29.508 29.460 -0.005 0.000 1.117 106 W HN -0.023 nan 8.180 nan 0.000 0.568 107 K N 0.014 120.519 120.400 0.175 0.000 2.306 107 K HA 0.435 4.752 4.320 -0.004 0.000 0.236 107 K C -0.072 176.553 176.600 0.041 0.000 1.013 107 K CA -1.159 55.185 56.287 0.096 0.000 0.857 107 K CB 1.433 33.988 32.500 0.092 0.000 1.214 107 K HN -0.337 nan 8.250 nan 0.000 0.449 108 R N 2.080 122.595 120.500 0.025 0.000 2.570 108 R HA 0.032 4.369 4.340 -0.004 0.000 0.277 108 R C -1.964 174.339 176.300 0.006 0.000 1.039 108 R CA -1.056 55.047 56.100 0.005 0.000 1.065 108 R CB -0.027 30.274 30.300 0.003 0.000 0.964 108 R HN 0.310 nan 8.270 nan 0.000 0.428 109 P HA 0.061 nan 4.420 nan 0.000 0.237 109 P C -0.744 176.556 177.300 -0.001 0.000 1.788 109 P CA 0.190 63.288 63.100 -0.002 0.000 1.061 109 P CB 0.100 31.792 31.700 -0.014 0.000 1.967 110 L N 2.751 123.977 121.223 0.005 0.000 2.292 110 L HA 0.441 4.779 4.340 -0.004 0.000 0.284 110 L C 0.889 177.764 176.870 0.008 0.000 1.065 110 L CA -0.736 54.107 54.840 0.004 0.000 0.806 110 L CB 1.514 43.576 42.059 0.006 0.000 1.175 110 L HN 0.103 nan 8.230 nan 0.000 0.431 111 V N -0.656 119.262 119.914 0.007 0.000 3.102 111 V HA 0.601 4.718 4.120 -0.004 0.000 0.312 111 V C -0.052 176.048 176.094 0.011 0.000 1.135 111 V CA -0.678 61.629 62.300 0.011 0.000 1.022 111 V CB 1.886 33.717 31.823 0.013 0.000 1.056 111 V HN 0.626 nan 8.190 nan 0.000 0.436 112 T N 4.115 118.678 114.554 0.015 0.000 2.869 112 T HA 0.644 4.992 4.350 -0.004 0.000 0.295 112 T C 0.035 174.744 174.700 0.014 0.000 0.987 112 T CA 0.179 62.286 62.100 0.012 0.000 1.109 112 T CB 0.419 69.294 68.868 0.012 0.000 0.932 112 T HN 0.923 nan 8.240 nan 0.000 0.518 113 I N -0.205 120.370 120.570 0.008 0.000 2.797 113 I HA 0.806 4.973 4.170 -0.004 0.000 0.307 113 I C -0.604 175.514 176.117 0.002 0.000 1.033 113 I CA -1.283 60.022 61.300 0.008 0.000 1.071 113 I CB 2.141 40.143 38.000 0.003 0.000 1.255 113 I HN 0.376 nan 8.210 nan 0.000 0.445 114 K N 4.133 124.534 120.400 0.002 0.000 2.507 114 K HA 0.687 5.004 4.320 -0.004 0.000 0.252 114 K C -1.904 174.690 176.600 -0.009 0.000 0.943 114 K CA -0.640 55.645 56.287 -0.004 0.000 0.808 114 K CB 2.104 34.602 32.500 -0.002 0.000 1.142 114 K HN 0.743 nan 8.250 nan 0.000 0.426 115 I N 2.659 123.219 120.570 -0.018 0.000 2.571 115 I HA 0.481 4.648 4.170 -0.004 0.000 0.289 115 I C 0.277 176.373 176.117 -0.035 0.000 1.115 115 I CA 0.428 61.711 61.300 -0.027 0.000 1.045 115 I CB 1.987 39.966 38.000 -0.036 0.000 1.238 115 I HN 0.787 nan 8.210 nan 0.000 0.424 116 G N 4.720 113.499 108.800 -0.035 0.000 2.225 116 G HA2 0.044 4.001 3.960 -0.004 0.000 0.267 116 G HA3 0.044 4.001 3.960 -0.004 0.000 0.267 116 G C 1.258 176.142 174.900 -0.026 0.000 1.024 116 G CA 0.718 45.796 45.100 -0.036 0.000 0.784 116 G HN 2.375 nan 8.290 nan 0.000 0.507 117 G N -2.043 106.745 108.800 -0.019 0.000 2.184 117 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.264 117 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.264 117 G C 0.200 175.091 174.900 -0.014 0.000 0.975 117 G CA 1.188 46.280 45.100 -0.014 0.000 0.642 117 G HN 1.280 nan 8.290 nan 0.000 0.536 118 Q N -0.365 119.424 119.800 -0.018 0.000 2.309 118 Q HA 0.703 5.040 4.340 -0.004 0.000 0.264 118 Q C 0.107 176.098 176.000 -0.014 0.000 1.008 118 Q CA -0.825 54.968 55.803 -0.017 0.000 0.853 118 Q CB 2.004 30.729 28.738 -0.022 0.000 1.314 118 Q HN 0.327 nan 8.270 nan 0.000 0.448 119 L N 2.233 123.449 121.223 -0.011 0.000 2.326 119 L HA 0.489 4.827 4.340 -0.004 0.000 0.278 119 L C -0.004 176.861 176.870 -0.009 0.000 1.092 119 L CA -0.180 54.655 54.840 -0.008 0.000 0.810 119 L CB 0.516 42.572 42.059 -0.005 0.000 1.153 119 L HN 0.458 nan 8.230 nan 0.000 0.439 120 K N 1.891 122.286 120.400 -0.008 0.000 2.509 120 K HA 0.425 4.743 4.320 -0.004 0.000 0.266 120 K C -1.256 175.340 176.600 -0.005 0.000 0.987 120 K CA -0.906 55.375 56.287 -0.009 0.000 0.868 120 K CB 2.812 35.304 32.500 -0.014 0.000 1.421 120 K HN 0.461 nan 8.250 nan 0.000 0.444 121 E N 0.593 120.790 120.200 -0.005 0.000 2.231 121 E HA 0.602 4.950 4.350 -0.004 0.000 0.277 121 E C -1.541 175.056 176.600 -0.005 0.000 0.999 121 E CA -0.582 55.817 56.400 -0.003 0.000 0.827 121 E CB 1.506 31.204 29.700 -0.002 0.000 1.101 121 E HN 0.623 nan 8.360 nan 0.000 0.393 122 A N 3.400 126.218 122.820 -0.003 0.000 2.587 122 A HA 0.501 4.819 4.320 -0.004 0.000 0.293 122 A C -1.880 175.700 177.584 -0.006 0.000 1.087 122 A CA -0.763 51.271 52.037 -0.006 0.000 0.692 122 A CB 1.269 20.265 19.000 -0.006 0.000 1.291 122 A HN 0.534 nan 8.150 nan 0.000 0.407 123 L N 1.334 122.551 121.223 -0.009 0.000 2.275 123 L HA 0.526 4.864 4.340 -0.004 0.000 0.288 123 L C -0.670 176.192 176.870 -0.014 0.000 1.046 123 L CA -0.245 54.589 54.840 -0.011 0.000 0.805 123 L CB 0.673 42.724 42.059 -0.014 0.000 1.193 123 L HN 0.578 nan 8.230 nan 0.000 0.426 124 L N 5.013 126.227 121.223 -0.015 0.000 2.385 124 L HA 0.262 4.599 4.340 -0.004 0.000 0.281 124 L C -0.471 176.386 176.870 -0.022 0.000 1.106 124 L CA -0.035 54.794 54.840 -0.019 0.000 0.856 124 L CB 0.311 42.357 42.059 -0.021 0.000 1.186 124 L HN 0.583 nan 8.230 nan 0.000 0.453 125 D N 1.854 122.242 120.400 -0.021 0.000 2.420 125 D HA 0.104 4.741 4.640 -0.004 0.000 0.255 125 D C 1.195 177.483 176.300 -0.021 0.000 1.185 125 D CA -0.390 53.596 54.000 -0.023 0.000 0.904 125 D CB 1.437 42.223 40.800 -0.023 0.000 1.102 125 D HN 0.572 nan 8.370 nan 0.000 0.534 126 T N -0.208 114.333 114.554 -0.021 0.000 2.929 126 T HA -0.030 4.317 4.350 -0.004 0.000 0.271 126 T C 1.762 176.453 174.700 -0.016 0.000 1.085 126 T CA 0.904 62.994 62.100 -0.016 0.000 1.125 126 T CB -0.039 68.821 68.868 -0.012 0.000 0.874 126 T HN 0.304 nan 8.240 nan 0.000 0.494 127 G N 0.764 109.550 108.800 -0.023 0.000 2.813 127 G HA2 0.474 4.431 3.960 -0.004 0.000 0.209 127 G HA3 0.474 4.431 3.960 -0.004 0.000 0.209 127 G C 0.465 175.351 174.900 -0.024 0.000 1.150 127 G CA 0.068 45.153 45.100 -0.025 0.000 0.785 127 G HN 0.848 nan 8.290 nan 0.000 0.535 128 A N 0.335 123.142 122.820 -0.022 0.000 2.292 128 A HA 0.541 4.858 4.320 -0.004 0.000 0.319 128 A C 0.642 178.219 177.584 -0.012 0.000 1.206 128 A CA -0.481 51.544 52.037 -0.021 0.000 0.835 128 A CB 0.909 19.897 19.000 -0.021 0.000 1.164 128 A HN 0.037 nan 8.150 nan 0.000 0.505 129 D N 0.769 121.164 120.400 -0.009 0.000 2.149 129 D HA -0.020 4.617 4.640 -0.004 0.000 0.201 129 D C -0.059 176.244 176.300 0.005 0.000 0.972 129 D CA 1.492 55.492 54.000 0.000 0.000 0.835 129 D CB 0.254 41.057 40.800 0.006 0.000 0.966 129 D HN 0.609 nan 8.370 nan 0.000 0.476 130 D N -0.693 119.709 120.400 0.003 0.000 2.423 130 D HA 0.289 4.926 4.640 -0.004 0.000 0.235 130 D C -0.391 175.912 176.300 0.006 0.000 1.011 130 D CA -0.331 53.675 54.000 0.010 0.000 0.963 130 D CB 1.681 42.491 40.800 0.016 0.000 1.349 130 D HN -0.277 nan 8.370 nan 0.000 0.508 131 T N 0.511 115.072 114.554 0.013 0.000 2.767 131 T HA 0.482 4.829 4.350 -0.004 0.000 0.284 131 T C -0.255 174.452 174.700 0.012 0.000 0.973 131 T CA -0.501 61.605 62.100 0.009 0.000 0.996 131 T CB 0.992 69.868 68.868 0.014 0.000 0.927 131 T HN 0.034 nan 8.240 nan 0.000 0.456 132 V N 5.762 125.678 119.914 0.002 0.000 2.483 132 V HA 0.601 4.718 4.120 -0.004 0.000 0.297 132 V C -0.120 175.969 176.094 -0.008 0.000 1.027 132 V CA -0.989 61.310 62.300 -0.001 0.000 0.855 132 V CB 1.284 33.102 31.823 -0.009 0.000 0.995 132 V HN 0.867 nan 8.190 nan 0.000 0.424 133 I N 1.044 121.608 120.570 -0.010 0.000 2.785 133 I HA 0.742 4.910 4.170 -0.004 0.000 0.302 133 I C 0.268 176.368 176.117 -0.028 0.000 1.069 133 I CA -0.832 60.456 61.300 -0.020 0.000 1.045 133 I CB 2.156 40.140 38.000 -0.026 0.000 1.236 133 I HN 0.809 nan 8.210 nan 0.000 0.429 134 E N 2.757 122.939 120.200 -0.030 0.000 2.418 134 E HA 0.070 4.417 4.350 -0.004 0.000 0.261 134 E C -0.827 175.746 176.600 -0.044 0.000 1.070 134 E CA -0.503 55.877 56.400 -0.033 0.000 0.931 134 E CB 0.376 30.059 29.700 -0.029 0.000 0.954 134 E HN 0.598 nan 8.360 nan 0.000 0.439 135 E N 1.619 121.792 120.200 -0.045 0.000 2.608 135 E HA 0.056 4.403 4.350 -0.004 0.000 0.259 135 E C -0.030 176.535 176.600 -0.058 0.000 0.951 135 E CA 0.928 57.295 56.400 -0.054 0.000 0.945 135 E CB 0.043 29.715 29.700 -0.048 0.000 0.916 135 E HN 0.530 nan 8.360 nan 0.000 0.477 136 M N 0.128 119.683 119.600 -0.076 0.000 2.569 136 M HA 0.319 4.796 4.480 -0.004 0.000 0.287 136 M C -1.094 175.134 176.300 -0.120 0.000 1.130 136 M CA -0.817 54.431 55.300 -0.086 0.000 0.885 136 M CB 1.855 34.399 32.600 -0.092 0.000 1.759 136 M HN 0.312 nan 8.290 nan 0.000 0.515 137 S N 3.240 118.878 115.700 -0.103 0.000 2.565 137 S HA 0.802 5.269 4.470 -0.004 0.000 0.274 137 S C -0.846 173.629 174.600 -0.209 0.000 1.309 137 S CA -0.420 57.707 58.200 -0.121 0.000 1.043 137 S CB 0.602 63.770 63.200 -0.054 0.000 0.939 137 S HN 0.737 nan 8.310 nan 0.000 0.504 138 L N 3.362 124.385 121.223 -0.334 0.000 2.393 138 L HA 0.580 4.918 4.340 -0.004 0.000 0.260 138 L C -2.265 174.477 176.870 -0.212 0.000 1.002 138 L CA -2.348 52.233 54.840 -0.432 0.000 0.818 138 L CB 2.487 43.968 42.059 -0.963 0.000 1.369 138 L HN 0.585 nan 8.230 nan 0.000 0.412 139 P HA 0.423 nan 4.420 nan 0.000 0.277 139 P C -0.004 177.395 177.300 0.165 0.000 1.240 139 P CA 0.242 63.368 63.100 0.045 0.000 0.798 139 P CB 1.205 32.920 31.700 0.026 0.000 0.979 140 G N 1.287 110.197 108.800 0.183 0.000 2.660 140 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.247 140 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.247 140 G C -0.812 174.251 174.900 0.271 0.000 1.328 140 G CA -0.869 44.351 45.100 0.199 0.000 0.884 140 G HN 0.686 nan 8.290 nan 0.000 0.531 141 R N -0.242 120.356 120.500 0.162 0.000 2.528 141 R HA 0.564 4.902 4.340 -0.004 0.000 0.271 141 R C 0.421 176.737 176.300 0.027 0.000 1.056 141 R CA 0.023 56.163 56.100 0.066 0.000 1.117 141 R CB 0.877 31.151 30.300 -0.043 0.000 1.085 141 R HN 0.723 nan 8.270 nan 0.000 0.530 142 W N 1.094 122.225 121.300 -0.282 0.000 2.820 142 W HA 0.526 5.182 4.660 -0.005 0.000 0.350 142 W C -1.139 175.227 176.519 -0.256 0.000 1.116 142 W CA -1.109 55.934 57.345 -0.502 0.000 1.146 142 W CB 0.625 29.486 29.460 -1.000 0.000 1.433 142 W HN 0.503 nan 8.180 nan 0.000 0.561 143 K N 1.468 121.881 120.400 0.023 0.000 2.340 143 K HA 0.645 4.962 4.320 -0.004 0.000 0.244 143 K C -2.784 173.923 176.600 0.178 0.000 0.973 143 K CA -1.916 54.350 56.287 -0.035 0.000 0.828 143 K CB 2.273 34.753 32.500 -0.033 0.000 1.226 143 K HN 0.043 nan 8.250 nan 0.000 0.437 144 P HA 0.215 nan 4.420 nan 0.000 0.278 144 P C -1.365 176.014 177.300 0.131 0.000 1.238 144 P CA -0.393 62.830 63.100 0.204 0.000 0.794 144 P CB 1.076 32.841 31.700 0.108 0.000 0.955 145 K N 1.953 122.435 120.400 0.136 0.000 2.557 145 K HA 0.464 4.781 4.320 -0.004 0.000 0.261 145 K C -1.049 175.614 176.600 0.105 0.000 0.932 145 K CA -0.613 55.734 56.287 0.100 0.000 0.829 145 K CB 1.816 34.369 32.500 0.088 0.000 1.358 145 K HN 0.443 nan 8.250 nan 0.000 0.430 146 M N 5.533 125.202 119.600 0.116 0.000 2.268 146 M HA 0.481 4.958 4.480 -0.004 0.000 0.344 146 M C -0.258 176.181 176.300 0.230 0.000 1.106 146 M CA -0.950 54.456 55.300 0.175 0.000 1.010 146 M CB 1.252 33.952 32.600 0.166 0.000 1.649 146 M HN 0.526 nan 8.290 nan 0.000 0.443 147 I N -0.726 119.970 120.570 0.210 0.000 2.689 147 I HA 0.940 5.107 4.170 -0.004 0.000 0.299 147 I C -0.259 175.771 176.117 -0.144 0.000 1.059 147 I CA -0.884 60.471 61.300 0.092 0.000 1.055 147 I CB 2.195 40.205 38.000 0.017 0.000 1.243 147 I HN 0.663 nan 8.210 nan 0.000 0.425 148 G N 2.476 110.971 108.800 -0.509 0.000 2.416 148 G HA2 0.691 4.648 3.960 -0.004 0.000 0.324 148 G HA3 0.691 4.648 3.960 -0.004 0.000 0.324 148 G C -0.490 174.095 174.900 -0.524 0.000 1.194 148 G CA -0.598 43.805 45.100 -1.162 0.000 0.922 148 G HN 1.071 nan 8.290 nan 0.000 0.467 149 G N 0.606 109.156 108.800 -0.417 0.000 3.108 149 G HA2 0.435 4.393 3.960 -0.004 0.000 0.268 149 G HA3 0.435 4.393 3.960 -0.004 0.000 0.268 149 G C 0.688 175.476 174.900 -0.187 0.000 1.361 149 G CA -0.607 44.359 45.100 -0.222 0.000 1.047 149 G HN 0.518 nan 8.290 nan 0.000 0.540 150 I N 0.428 120.929 120.570 -0.115 0.000 2.335 150 I HA 0.001 4.168 4.170 -0.004 0.000 0.251 150 I C 2.346 178.422 176.117 -0.068 0.000 1.129 150 I CA 2.116 63.367 61.300 -0.081 0.000 1.402 150 I CB -0.152 37.815 38.000 -0.056 0.000 1.069 150 I HN 0.456 nan 8.210 nan 0.000 0.424 151 G N -0.809 107.950 108.800 -0.069 0.000 3.088 151 G HA2 0.517 4.475 3.960 -0.004 0.000 0.217 151 G HA3 0.517 4.475 3.960 -0.004 0.000 0.217 151 G C 0.612 175.494 174.900 -0.030 0.000 1.159 151 G CA 0.378 45.454 45.100 -0.039 0.000 0.760 151 G HN 0.820 nan 8.290 nan 0.000 0.550 152 G N -0.973 107.781 108.800 -0.075 0.000 2.343 152 G HA2 0.172 4.129 3.960 -0.004 0.000 0.465 152 G HA3 0.172 4.129 3.960 -0.004 0.000 0.465 152 G C -1.064 173.754 174.900 -0.137 0.000 1.282 152 G CA -1.216 43.877 45.100 -0.013 0.000 0.996 152 G HN 0.110 nan 8.290 nan 0.000 0.521 153 F N 0.431 120.383 119.950 0.002 0.000 2.379 153 F HA 0.769 5.296 4.527 -0.000 0.000 0.332 153 F C 1.228 177.030 175.800 0.003 0.000 1.096 153 F CA -0.072 57.930 58.000 0.004 0.000 1.105 153 F CB 1.509 40.513 39.000 0.006 0.000 1.189 153 F HN 0.606 nan 8.300 nan 0.000 0.515 154 I N -1.112 119.547 120.570 0.148 0.000 2.934 154 I HA 0.575 4.742 4.170 -0.004 0.000 0.306 154 I C -1.314 174.866 176.117 0.104 0.000 1.110 154 I CA -1.230 60.126 61.300 0.095 0.000 1.019 154 I CB 2.272 40.291 38.000 0.032 0.000 1.227 154 I HN 0.377 nan 8.210 nan 0.000 0.434 155 K N 3.381 123.825 120.400 0.074 0.000 2.174 155 K HA 0.658 4.975 4.320 -0.004 0.000 0.275 155 K C -0.579 176.035 176.600 0.024 0.000 1.015 155 K CA -0.691 55.635 56.287 0.066 0.000 0.933 155 K CB 2.019 34.560 32.500 0.067 0.000 1.025 155 K HN 0.600 nan 8.250 nan 0.000 0.463 156 V N -0.631 119.296 119.914 0.021 0.000 3.160 156 V HA 0.558 4.675 4.120 -0.004 0.000 0.310 156 V C -0.867 175.180 176.094 -0.079 0.000 1.181 156 V CA -1.403 60.874 62.300 -0.038 0.000 1.047 156 V CB 1.887 33.707 31.823 -0.005 0.000 1.068 156 V HN 0.678 nan 8.190 nan 0.000 0.441 157 R N 1.501 121.868 120.500 -0.222 0.000 2.255 157 R HA 0.472 4.810 4.340 -0.004 0.000 0.326 157 R C -0.560 175.685 176.300 -0.090 0.000 0.986 157 R CA -0.364 55.512 56.100 -0.373 0.000 0.847 157 R CB 1.548 31.228 30.300 -1.032 0.000 1.111 157 R HN 0.875 nan 8.270 nan 0.000 0.452 158 Q N 3.564 123.384 119.800 0.034 0.000 2.331 158 Q HA 0.186 4.523 4.340 -0.004 0.000 0.257 158 Q C -1.434 174.554 176.000 -0.021 0.000 0.957 158 Q CA -0.449 55.388 55.803 0.056 0.000 0.923 158 Q CB 0.683 29.470 28.738 0.081 0.000 1.212 158 Q HN 0.514 nan 8.270 nan 0.000 0.443 159 Y N 2.629 122.996 120.300 0.111 0.000 2.328 159 Y HA 0.303 4.851 4.550 -0.003 0.000 0.337 159 Y C -0.230 175.712 175.900 0.071 0.000 0.966 159 Y CA -0.850 57.314 58.100 0.107 0.000 1.136 159 Y CB 1.383 39.890 38.460 0.078 0.000 1.170 159 Y HN 0.593 nan 8.280 nan 0.000 0.470 160 D N 1.864 122.378 120.400 0.191 0.000 2.277 160 D HA 0.144 4.781 4.640 -0.004 0.000 0.250 160 D C -0.121 176.248 176.300 0.115 0.000 1.032 160 D CA -0.367 53.707 54.000 0.124 0.000 0.947 160 D CB 1.288 42.138 40.800 0.083 0.000 1.159 160 D HN 0.615 nan 8.370 nan 0.000 0.460 161 Q N 0.124 119.972 119.800 0.081 0.000 2.463 161 Q HA -0.166 4.171 4.340 -0.004 0.000 0.299 161 Q C -1.052 174.984 176.000 0.059 0.000 1.353 161 Q CA 0.220 56.060 55.803 0.061 0.000 0.828 161 Q CB -0.634 28.137 28.738 0.055 0.000 1.157 161 Q HN 0.328 nan 8.270 nan 0.000 0.436 162 I N 1.646 122.251 120.570 0.058 0.000 2.353 162 I HA 0.293 4.460 4.170 -0.004 0.000 0.293 162 I C 0.911 177.041 176.117 0.022 0.000 0.992 162 I CA -0.549 60.772 61.300 0.036 0.000 1.268 162 I CB 1.140 39.157 38.000 0.028 0.000 1.387 162 I HN 0.229 nan 8.210 nan 0.000 0.478 163 I N 7.185 127.762 120.570 0.012 0.000 2.452 163 I HA 0.253 4.420 4.170 -0.004 0.000 0.287 163 I C 0.107 176.225 176.117 0.003 0.000 1.079 163 I CA 0.270 61.576 61.300 0.009 0.000 1.387 163 I CB 0.603 38.607 38.000 0.006 0.000 1.404 163 I HN 0.428 nan 8.210 nan 0.000 0.522 164 I N 5.974 126.550 120.570 0.009 0.000 2.610 164 I HA 0.313 4.480 4.170 -0.004 0.000 0.289 164 I C -0.910 175.218 176.117 0.018 0.000 1.163 164 I CA -0.508 60.797 61.300 0.008 0.000 1.044 164 I CB 2.060 40.064 38.000 0.006 0.000 1.251 164 I HN 0.517 nan 8.210 nan 0.000 0.424 165 E N 7.068 127.278 120.200 0.017 0.000 2.216 165 E HA 0.584 4.931 4.350 -0.004 0.000 0.279 165 E C -1.451 175.171 176.600 0.038 0.000 0.997 165 E CA -0.277 56.140 56.400 0.030 0.000 0.817 165 E CB 1.284 30.995 29.700 0.018 0.000 1.096 165 E HN 0.523 nan 8.360 nan 0.000 0.393 166 I N 4.006 124.615 120.570 0.065 0.000 2.439 166 I HA 0.393 4.560 4.170 -0.004 0.000 0.283 166 I C -0.062 176.115 176.117 0.099 0.000 1.023 166 I CA -0.690 60.646 61.300 0.059 0.000 1.100 166 I CB 1.729 39.752 38.000 0.039 0.000 1.238 166 I HN 0.792 nan 8.210 nan 0.000 0.445 167 A N 4.707 127.575 122.820 0.080 0.000 2.745 167 A HA -0.084 4.233 4.320 -0.004 0.000 0.296 167 A C 1.470 179.164 177.584 0.183 0.000 1.500 167 A CA 1.036 53.137 52.037 0.107 0.000 0.766 167 A CB -1.857 17.195 19.000 0.086 0.000 1.030 167 A HN 1.919 nan 8.150 nan 0.000 0.489 168 G N -2.316 106.547 108.800 0.104 0.000 2.162 168 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.260 168 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.260 168 G C -0.060 174.797 174.900 -0.071 0.000 0.976 168 G CA 0.716 45.827 45.100 0.017 0.000 0.655 168 G HN 1.552 nan 8.290 nan 0.000 0.533 169 H N -0.100 118.971 119.070 0.002 0.000 2.457 169 H HA 0.470 5.024 4.556 -0.004 0.000 0.335 169 H C 0.156 175.485 175.328 0.002 0.000 1.115 169 H CA -0.509 55.540 56.048 0.002 0.000 1.219 169 H CB 1.879 31.642 29.762 0.003 0.000 1.471 169 H HN 0.194 nan 8.280 nan 0.000 0.491 170 K N 1.746 122.193 120.400 0.079 0.000 2.205 170 K HA 0.531 4.848 4.320 -0.004 0.000 0.279 170 K C -1.095 175.539 176.600 0.058 0.000 1.027 170 K CA -0.425 55.892 56.287 0.050 0.000 0.932 170 K CB 0.762 33.275 32.500 0.021 0.000 1.032 170 K HN 0.705 nan 8.250 nan 0.000 0.466 171 A N 4.579 127.425 122.820 0.044 0.000 2.454 171 A HA 0.752 5.069 4.320 -0.004 0.000 0.302 171 A C -1.193 176.408 177.584 0.028 0.000 1.079 171 A CA -0.878 51.181 52.037 0.036 0.000 0.731 171 A CB 0.892 19.912 19.000 0.034 0.000 1.299 171 A HN 0.704 nan 8.150 nan 0.000 0.413 172 I N 1.390 121.977 120.570 0.027 0.000 2.497 172 I HA 0.626 4.793 4.170 -0.004 0.000 0.284 172 I C 0.353 176.488 176.117 0.031 0.000 1.060 172 I CA -0.157 61.159 61.300 0.027 0.000 1.071 172 I CB 1.935 39.950 38.000 0.025 0.000 1.216 172 I HN 0.958 nan 8.210 nan 0.000 0.442 173 G N 3.255 112.077 108.800 0.035 0.000 2.490 173 G HA2 0.372 4.329 3.960 -0.004 0.000 0.308 173 G HA3 0.372 4.329 3.960 -0.004 0.000 0.308 173 G C -1.277 173.655 174.900 0.053 0.000 1.286 173 G CA -0.433 44.692 45.100 0.040 0.000 0.825 173 G HN 0.263 nan 8.290 nan 0.000 0.479 174 T N 0.473 115.060 114.554 0.056 0.000 2.832 174 T HA 0.514 4.862 4.350 -0.004 0.000 0.296 174 T C -0.260 174.483 174.700 0.073 0.000 0.968 174 T CA 0.033 62.178 62.100 0.074 0.000 1.107 174 T CB 1.237 70.144 68.868 0.065 0.000 0.916 174 T HN 0.516 nan 8.240 nan 0.000 0.517 175 V N 5.328 125.304 119.914 0.103 0.000 2.531 175 V HA 0.415 4.533 4.120 -0.004 0.000 0.301 175 V C -0.192 175.984 176.094 0.136 0.000 1.034 175 V CA -0.905 61.449 62.300 0.089 0.000 0.865 175 V CB 1.598 33.454 31.823 0.054 0.000 0.995 175 V HN 0.725 nan 8.190 nan 0.000 0.424 176 L N 5.110 126.386 121.223 0.089 0.000 2.289 176 L HA 0.651 4.988 4.340 -0.004 0.000 0.285 176 L C -0.546 176.359 176.870 0.060 0.000 1.049 176 L CA -0.720 54.170 54.840 0.084 0.000 0.804 176 L CB 1.670 43.758 42.059 0.048 0.000 1.195 176 L HN 0.333 nan 8.230 nan 0.000 0.428 177 V N 2.243 122.194 119.914 0.060 0.000 2.448 177 V HA 0.917 5.035 4.120 -0.004 0.000 0.295 177 V C 0.390 176.455 176.094 -0.047 0.000 1.025 177 V CA -0.229 62.076 62.300 0.008 0.000 0.859 177 V CB 1.281 33.121 31.823 0.029 0.000 0.988 177 V HN 1.006 nan 8.190 nan 0.000 0.431 178 G N 5.406 114.180 108.800 -0.044 0.000 2.430 178 G HA2 0.527 4.484 3.960 -0.004 0.000 0.300 178 G HA3 0.527 4.484 3.960 -0.004 0.000 0.300 178 G C -3.440 171.437 174.900 -0.037 0.000 1.330 178 G CA -0.791 44.279 45.100 -0.051 0.000 0.813 178 G HN 0.408 nan 8.290 nan 0.000 0.487 179 P HA 0.355 nan 4.420 nan 0.000 0.280 179 P C -0.561 176.725 177.300 -0.022 0.000 1.300 179 P CA 0.368 63.454 63.100 -0.025 0.000 0.785 179 P CB 1.183 32.871 31.700 -0.019 0.000 0.874 180 T N 3.857 118.398 114.554 -0.022 0.000 2.993 180 T HA 0.450 4.797 4.350 -0.004 0.000 0.312 180 T C -2.076 172.612 174.700 -0.020 0.000 1.115 180 T CA -1.999 60.087 62.100 -0.022 0.000 1.027 180 T CB 1.660 70.513 68.868 -0.024 0.000 1.116 180 T HN 0.070 nan 8.240 nan 0.000 0.464 181 P HA 0.191 nan 4.420 nan 0.000 0.233 181 P C -0.084 177.206 177.300 -0.016 0.000 1.167 181 P CA 0.230 63.320 63.100 -0.016 0.000 0.770 181 P CB 0.293 31.983 31.700 -0.015 0.000 0.837 182 V N 0.749 120.653 119.914 -0.017 0.000 2.808 182 V HA 0.236 4.354 4.120 -0.004 0.000 0.308 182 V C -0.336 175.748 176.094 -0.017 0.000 1.099 182 V CA -0.994 61.296 62.300 -0.016 0.000 0.920 182 V CB 2.136 33.950 31.823 -0.016 0.000 1.014 182 V HN -0.082 nan 8.190 nan 0.000 0.425 183 N N 2.350 121.041 118.700 -0.016 0.000 2.497 183 N HA 0.368 5.106 4.740 -0.004 0.000 0.268 183 N C -0.641 174.861 175.510 -0.014 0.000 1.171 183 N CA -0.026 53.015 53.050 -0.015 0.000 0.948 183 N CB 1.888 40.366 38.487 -0.015 0.000 1.069 183 N HN 0.411 nan 8.380 nan 0.000 0.460 184 V N 3.778 123.683 119.914 -0.014 0.000 2.409 184 V HA 0.324 4.441 4.120 -0.004 0.000 0.291 184 V C 0.084 176.172 176.094 -0.010 0.000 1.020 184 V CA -0.824 61.468 62.300 -0.014 0.000 0.848 184 V CB 1.686 33.499 31.823 -0.018 0.000 0.990 184 V HN 0.426 nan 8.190 nan 0.000 0.430 185 I N 4.923 125.487 120.570 -0.010 0.000 2.291 185 I HA 0.447 4.614 4.170 -0.004 0.000 0.290 185 I C 0.949 177.060 176.117 -0.009 0.000 1.050 185 I CA 0.324 61.620 61.300 -0.007 0.000 1.245 185 I CB 0.653 38.649 38.000 -0.007 0.000 1.405 185 I HN 0.681 nan 8.210 nan 0.000 0.478 186 G N 5.805 114.602 108.800 -0.005 0.000 2.568 186 G HA2 0.377 4.334 3.960 -0.004 0.000 0.293 186 G HA3 0.377 4.334 3.960 -0.004 0.000 0.293 186 G C 0.858 175.756 174.900 -0.004 0.000 1.347 186 G CA -0.527 44.569 45.100 -0.006 0.000 1.039 186 G HN 0.552 nan 8.290 nan 0.000 0.523 187 R N 0.158 120.656 120.500 -0.003 0.000 2.148 187 R HA -0.109 4.228 4.340 -0.004 0.000 0.227 187 R C 2.396 178.697 176.300 0.002 0.000 1.103 187 R CA 1.232 57.331 56.100 -0.003 0.000 0.983 187 R CB -0.164 30.135 30.300 -0.001 0.000 0.874 187 R HN 0.693 nan 8.270 nan 0.000 0.451 188 N N 1.396 120.100 118.700 0.007 0.000 2.149 188 N HA -0.204 4.533 4.740 -0.004 0.000 0.188 188 N C 1.503 177.020 175.510 0.011 0.000 1.019 188 N CA 1.548 54.605 53.050 0.011 0.000 0.857 188 N CB -0.266 38.232 38.487 0.018 0.000 0.997 188 N HN 0.301 nan 8.380 nan 0.000 0.426 189 L N -0.287 120.941 121.223 0.008 0.000 2.470 189 L HA 0.228 4.565 4.340 -0.004 0.000 0.219 189 L C 2.424 179.293 176.870 -0.003 0.000 1.071 189 L CA -0.039 54.806 54.840 0.007 0.000 0.850 189 L CB -0.138 41.927 42.059 0.010 0.000 1.040 189 L HN -0.017 nan 8.230 nan 0.000 0.475 190 L N 0.321 121.538 121.223 -0.010 0.000 2.079 190 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 190 L C 2.824 179.681 176.870 -0.022 0.000 1.081 190 L CA 1.988 56.815 54.840 -0.023 0.000 0.752 190 L CB -1.004 41.042 42.059 -0.022 0.000 0.896 190 L HN 0.449 nan 8.230 nan 0.000 0.433 191 T N -3.559 110.989 114.554 -0.010 0.000 2.867 191 T HA -0.213 4.135 4.350 -0.004 0.000 0.268 191 T C 1.749 176.447 174.700 -0.003 0.000 1.057 191 T CA 0.899 62.995 62.100 -0.007 0.000 1.136 191 T CB -0.263 68.605 68.868 -0.000 0.000 0.874 191 T HN 0.382 nan 8.240 nan 0.000 0.466 192 Q N 0.868 120.670 119.800 0.003 0.000 2.291 192 Q HA 0.101 4.438 4.340 -0.004 0.000 0.205 192 Q C 2.286 178.297 176.000 0.017 0.000 0.970 192 Q CA 1.231 57.042 55.803 0.014 0.000 0.876 192 Q CB -0.390 28.360 28.738 0.021 0.000 0.935 192 Q HN 0.857 nan 8.270 nan 0.000 0.455 193 I N -4.377 116.188 120.570 -0.007 0.000 3.883 193 I HA 0.369 4.537 4.170 -0.004 0.000 0.326 193 I C 0.821 176.890 176.117 -0.081 0.000 1.283 193 I CA 0.472 61.749 61.300 -0.037 0.000 1.161 193 I CB 0.168 38.103 38.000 -0.107 0.000 1.012 193 I HN 0.106 nan 8.210 nan 0.000 0.421 194 G N 1.814 110.588 108.800 -0.043 0.000 2.160 194 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.244 194 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.244 194 G C 0.304 175.171 174.900 -0.055 0.000 1.022 194 G CA 0.029 45.107 45.100 -0.037 0.000 0.741 194 G HN 0.938 nan 8.290 nan 0.000 0.508 195 A N 0.068 122.850 122.820 -0.063 0.000 2.388 195 A HA 0.861 5.178 4.320 -0.004 0.000 0.257 195 A C 0.775 178.339 177.584 -0.033 0.000 1.095 195 A CA 1.003 53.005 52.037 -0.059 0.000 0.791 195 A CB 0.618 19.580 19.000 -0.063 0.000 1.029 195 A HN 1.852 nan 8.150 nan 0.000 0.489 196 T N -0.293 114.245 114.554 -0.028 0.000 2.906 196 T HA 0.602 4.949 4.350 -0.004 0.000 0.295 196 T C -0.767 173.930 174.700 -0.005 0.000 1.075 196 T CA -0.703 61.387 62.100 -0.016 0.000 1.005 196 T CB 1.124 69.980 68.868 -0.020 0.000 1.136 196 T HN 0.750 nan 8.240 nan 0.000 0.498 197 L N 1.931 123.160 121.223 0.011 0.000 2.295 197 L HA 0.622 4.959 4.340 -0.004 0.000 0.285 197 L C -0.737 176.164 176.870 0.053 0.000 1.035 197 L CA -0.329 54.538 54.840 0.045 0.000 0.806 197 L CB 0.863 42.961 42.059 0.065 0.000 1.214 197 L HN 0.758 nan 8.230 nan 0.000 0.426 198 N N 5.068 123.815 118.700 0.078 0.000 2.225 198 N HA 0.648 5.385 4.740 -0.004 0.000 0.298 198 N C -1.428 174.170 175.510 0.147 0.000 1.076 198 N CA -0.201 52.860 53.050 0.018 0.000 0.792 198 N CB 2.407 40.890 38.487 -0.007 0.000 1.498 198 N HN 0.534 nan 8.380 nan 0.000 0.474 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 199 F CA 0.000 57.988 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