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 2fkd_1_M DATA FIRST_RESID 83 DATA SEQUENCE SDAKRIEGFT LSEEILKSDK QLSVDAQFFT KPLTDGMAIR SEGKIYFVDK DATA SEQUENCE QASLSDGLWL VDIEGAISIR ELTKLPGRKL HVAGGKVPFE CGIDDIKTLG DATA SEQUENCE RVVGVYSEVN 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.596 174.600 -0.007 0.000 1.055 83 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 83 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 84 D N 2.452 122.849 120.400 -0.006 0.000 2.411 84 D HA 0.574 5.214 4.640 0.000 0.000 0.225 84 D C -0.170 176.120 176.300 -0.017 0.000 1.156 84 D CA 0.180 54.177 54.000 -0.005 0.000 0.874 84 D CB 1.011 41.813 40.800 0.004 0.000 1.034 84 D HN 0.641 nan 8.370 nan 0.000 0.502 85 A N 4.289 127.097 122.820 -0.019 0.000 2.363 85 A HA 0.436 4.757 4.320 0.000 0.000 0.270 85 A C 0.116 177.688 177.584 -0.019 0.000 1.121 85 A CA -0.450 51.569 52.037 -0.031 0.000 0.800 85 A CB 0.584 19.568 19.000 -0.027 0.000 1.052 85 A HN 0.595 nan 8.150 nan 0.000 0.493 86 K N 2.033 122.417 120.400 -0.027 0.000 2.427 86 K HA 0.525 4.845 4.320 0.000 0.000 0.252 86 K C -0.843 175.757 176.600 -0.000 0.000 0.931 86 K CA -0.553 55.736 56.287 0.003 0.000 0.793 86 K CB 1.529 34.054 32.500 0.043 0.000 1.211 86 K HN 0.758 nan 8.250 nan 0.000 0.426 87 R N 4.216 124.722 120.500 0.010 0.000 2.393 87 R HA 0.537 4.877 4.340 0.000 0.000 0.310 87 R C -0.773 175.545 176.300 0.030 0.000 0.968 87 R CA -0.493 55.614 56.100 0.011 0.000 0.867 87 R CB 0.967 31.267 30.300 -0.001 0.000 1.124 87 R HN 0.562 nan 8.270 nan 0.000 0.450 88 I N 1.826 122.425 120.570 0.048 0.000 2.608 88 I HA 0.265 4.436 4.170 0.000 0.000 0.295 88 I C -0.177 175.973 176.117 0.055 0.000 1.049 88 I CA -0.986 60.359 61.300 0.075 0.000 1.063 88 I CB 2.381 40.470 38.000 0.149 0.000 1.248 88 I HN 0.458 nan 8.210 nan 0.000 0.424 89 E N 2.892 123.139 120.200 0.078 0.000 2.376 89 E HA 0.286 4.636 4.350 0.000 0.000 0.266 89 E C 0.161 176.731 176.600 -0.050 0.000 1.009 89 E CA -0.071 56.322 56.400 -0.012 0.000 0.902 89 E CB 0.973 30.718 29.700 0.075 0.000 0.972 89 E HN 0.772 nan 8.360 nan 0.000 0.439 90 G N 2.217 110.815 108.800 -0.338 0.000 2.410 90 G HA2 0.584 4.545 3.960 0.000 0.000 0.330 90 G HA3 0.584 4.545 3.960 0.000 0.000 0.330 90 G C -1.093 173.407 174.900 -0.667 0.000 1.142 90 G CA -0.343 44.601 45.100 -0.261 0.000 0.902 90 G HN 0.331 nan 8.290 nan 0.000 0.491 91 F N -1.070 118.861 119.950 -0.032 0.000 2.686 91 F HA 0.655 5.182 4.527 0.001 0.000 0.311 91 F C 0.254 176.043 175.800 -0.018 0.000 1.128 91 F CA -0.853 57.134 58.000 -0.022 0.000 0.946 91 F CB 2.359 41.344 39.000 -0.025 0.000 1.336 91 F HN 0.647 nan 8.300 nan 0.000 0.457 92 T N -0.110 114.551 114.554 0.179 0.000 2.893 92 T HA 0.754 5.104 4.350 0.000 0.000 0.291 92 T C -1.801 172.955 174.700 0.092 0.000 1.028 92 T CA -0.712 61.451 62.100 0.106 0.000 0.995 92 T CB 1.833 70.739 68.868 0.063 0.000 1.051 92 T HN 0.644 nan 8.240 nan 0.000 0.470 93 L N 2.124 123.382 121.223 0.059 0.000 2.319 93 L HA 0.826 5.166 4.340 0.000 0.000 0.281 93 L C -0.603 176.280 176.870 0.022 0.000 1.005 93 L CA 0.029 54.884 54.840 0.024 0.000 0.828 93 L CB 1.373 43.420 42.059 -0.021 0.000 1.227 93 L HN 0.934 nan 8.230 nan 0.000 0.415 94 S N 3.238 118.950 115.700 0.020 0.000 2.533 94 S HA 0.467 4.937 4.470 0.000 0.000 0.271 94 S C -0.446 174.161 174.600 0.013 0.000 1.143 94 S CA -0.397 57.814 58.200 0.019 0.000 0.891 94 S CB 0.998 64.213 63.200 0.025 0.000 1.105 94 S HN 0.740 nan 8.310 nan 0.000 0.468 95 E N 1.959 122.165 120.200 0.010 0.000 2.586 95 E HA -0.206 4.145 4.350 0.000 0.000 0.259 95 E C -0.383 176.219 176.600 0.003 0.000 1.107 95 E CA 0.984 57.388 56.400 0.007 0.000 0.754 95 E CB -1.221 28.484 29.700 0.008 0.000 1.335 95 E HN 0.823 nan 8.360 nan 0.000 0.411 96 E N -2.479 117.721 120.200 -0.000 0.000 3.070 96 E HA -0.252 4.098 4.350 0.000 0.000 0.285 96 E C -0.485 176.114 176.600 -0.003 0.000 0.972 96 E CA 1.171 57.568 56.400 -0.005 0.000 0.915 96 E CB -1.090 28.608 29.700 -0.005 0.000 1.466 96 E HN 0.371 nan 8.360 nan 0.000 0.432 97 I N 0.826 121.398 120.570 0.003 0.000 2.465 97 I HA 0.329 4.499 4.170 0.000 0.000 0.291 97 I C -0.193 175.936 176.117 0.019 0.000 1.014 97 I CA -0.839 60.467 61.300 0.010 0.000 1.093 97 I CB 1.377 39.386 38.000 0.014 0.000 1.267 97 I HN -0.064 nan 8.210 nan 0.000 0.431 98 L N 6.644 127.880 121.223 0.022 0.000 2.312 98 L HA 0.560 4.901 4.340 0.000 0.000 0.281 98 L C -0.337 176.591 176.870 0.096 0.000 1.070 98 L CA 0.072 54.939 54.840 0.046 0.000 0.805 98 L CB 0.693 42.752 42.059 0.001 0.000 1.174 98 L HN 0.681 nan 8.230 nan 0.000 0.434 99 K N 3.308 123.797 120.400 0.148 0.000 2.535 99 K HA 0.449 4.769 4.320 0.000 0.000 0.250 99 K C -0.700 175.991 176.600 0.151 0.000 0.948 99 K CA -0.462 55.903 56.287 0.131 0.000 0.796 99 K CB 1.520 34.060 32.500 0.068 0.000 1.216 99 K HN 0.738 nan 8.250 nan 0.000 0.432 100 S N 2.745 118.501 115.700 0.094 0.000 2.569 100 S HA 0.096 4.566 4.470 0.000 0.000 0.274 100 S C -0.145 174.344 174.600 -0.186 0.000 1.353 100 S CA 0.342 58.442 58.200 -0.167 0.000 1.023 100 S CB 0.665 63.763 63.200 -0.170 0.000 0.876 100 S HN 0.812 nan 8.310 nan 0.000 0.540 101 D N -0.006 120.199 120.400 -0.325 0.000 2.970 101 D HA 0.233 4.874 4.640 0.000 0.000 0.344 101 D C -1.197 174.980 176.300 -0.206 0.000 1.365 101 D CA -0.667 53.219 54.000 -0.190 0.000 0.910 101 D CB 0.994 41.727 40.800 -0.113 0.000 1.445 101 D HN 0.695 nan 8.370 nan 0.000 0.532 102 K N 1.000 121.325 120.400 -0.126 0.000 2.485 102 K HA -0.000 4.320 4.320 0.000 0.000 0.277 102 K C 0.407 176.936 176.600 -0.118 0.000 0.990 102 K CA 0.277 56.502 56.287 -0.103 0.000 0.994 102 K CB 0.459 32.922 32.500 -0.061 0.000 0.906 102 K HN 0.261 nan 8.250 nan 0.000 0.488 103 Q N 1.464 121.203 119.800 -0.101 0.000 2.421 103 Q HA 0.151 4.491 4.340 0.000 0.000 0.255 103 Q C -0.995 174.977 176.000 -0.047 0.000 1.013 103 Q CA -0.215 55.539 55.803 -0.082 0.000 0.895 103 Q CB 0.576 29.278 28.738 -0.059 0.000 1.271 103 Q HN 0.304 nan 8.270 nan 0.000 0.460 104 L N 1.200 122.412 121.223 -0.018 0.000 2.362 104 L HA 0.468 4.808 4.340 0.000 0.000 0.271 104 L C -1.056 175.817 176.870 0.006 0.000 1.002 104 L CA 0.069 54.910 54.840 0.002 0.000 0.818 104 L CB 2.294 44.375 42.059 0.037 0.000 1.298 104 L HN 0.506 nan 8.230 nan 0.000 0.420 105 S N 2.708 118.393 115.700 -0.025 0.000 2.429 105 S HA 0.812 5.282 4.470 0.000 0.000 0.302 105 S C -0.733 173.794 174.600 -0.122 0.000 1.115 105 S CA -0.388 57.781 58.200 -0.053 0.000 1.095 105 S CB 0.544 63.711 63.200 -0.055 0.000 0.987 105 S HN 0.450 nan 8.310 nan 0.000 0.474 106 V N 3.632 123.450 119.914 -0.161 0.000 3.102 106 V HA 0.497 4.617 4.120 0.000 0.000 0.312 106 V C -0.399 175.475 176.094 -0.366 0.000 1.135 106 V CA -1.018 61.026 62.300 -0.427 0.000 1.022 106 V CB 2.287 33.877 31.823 -0.388 0.000 1.056 106 V HN 0.736 nan 8.190 nan 0.000 0.436 107 D N 0.898 120.955 120.400 -0.572 0.000 2.229 107 D HA 0.496 5.136 4.640 0.000 0.000 0.249 107 D C 0.778 176.997 176.300 -0.135 0.000 1.027 107 D CA 0.134 54.005 54.000 -0.215 0.000 0.923 107 D CB 2.383 43.149 40.800 -0.057 0.000 1.174 107 D HN 0.604 nan 8.370 nan 0.000 0.443 108 A N 2.889 125.710 122.820 0.001 0.000 2.121 108 A HA -0.154 4.167 4.320 0.000 0.000 0.218 108 A C 1.777 179.364 177.584 0.005 0.000 1.154 108 A CA 1.165 53.256 52.037 0.089 0.000 0.679 108 A CB -0.338 18.720 19.000 0.097 0.000 0.795 108 A HN 0.700 nan 8.150 nan 0.000 0.458 109 Q N -1.566 118.228 119.800 -0.009 0.000 2.500 109 Q HA -0.020 4.320 4.340 0.000 0.000 0.213 109 Q C 1.149 177.050 176.000 -0.164 0.000 0.974 109 Q CA 0.703 56.480 55.803 -0.044 0.000 0.918 109 Q CB -0.292 28.436 28.738 -0.016 0.000 0.980 109 Q HN 0.836 nan 8.270 nan 0.000 0.505 110 F N -0.631 118.910 119.950 -0.682 0.000 2.259 110 F HA -0.073 4.455 4.527 0.000 0.000 0.298 110 F C 0.279 175.435 175.800 -1.073 0.000 1.088 110 F CA 0.210 57.581 58.000 -1.048 0.000 1.358 110 F CB 0.407 38.403 39.000 -1.674 0.000 1.040 110 F HN -0.051 nan 8.300 nan 0.000 0.505 111 F N -0.486 119.495 119.950 0.052 0.000 2.444 111 F HA 0.244 4.771 4.527 0.000 0.000 0.342 111 F C 1.299 177.098 175.800 -0.002 0.000 1.121 111 F CA -0.898 57.104 58.000 0.004 0.000 0.997 111 F CB 0.926 39.928 39.000 0.004 0.000 1.130 111 F HN -0.237 nan 8.300 nan 0.000 0.454 112 T N -0.799 113.821 114.554 0.110 0.000 2.737 112 T HA -0.030 4.320 4.350 0.000 0.000 0.265 112 T C 0.616 175.369 174.700 0.088 0.000 1.038 112 T CA 0.718 62.855 62.100 0.062 0.000 1.144 112 T CB -0.227 68.662 68.868 0.035 0.000 0.866 112 T HN 0.279 nan 8.240 nan 0.000 0.434 113 K N 2.572 123.037 120.400 0.108 0.000 2.118 113 K HA 0.535 4.855 4.320 0.000 0.000 0.267 113 K C -2.916 173.747 176.600 0.105 0.000 0.991 113 K CA -2.611 53.725 56.287 0.081 0.000 0.916 113 K CB 0.089 32.621 32.500 0.053 0.000 1.041 113 K HN 0.140 nan 8.250 nan 0.000 0.455 114 P HA 0.012 nan 4.420 nan 0.000 0.267 114 P C -1.016 176.276 177.300 -0.012 0.000 1.205 114 P CA -0.443 62.692 63.100 0.058 0.000 0.765 114 P CB 0.375 32.097 31.700 0.037 0.000 0.828 115 L N 4.522 125.688 121.223 -0.095 0.000 2.314 115 L HA 0.235 4.575 4.340 0.000 0.000 0.275 115 L C 1.223 177.992 176.870 -0.169 0.000 1.068 115 L CA 0.374 55.053 54.840 -0.269 0.000 0.894 115 L CB -0.375 41.206 42.059 -0.797 0.000 1.275 115 L HN 0.455 nan 8.230 nan 0.000 0.432 116 T N -0.070 114.430 114.554 -0.090 0.000 2.755 116 T HA 0.006 4.356 4.350 0.000 0.000 0.251 116 T C 0.671 175.343 174.700 -0.047 0.000 1.044 116 T CA 0.608 62.678 62.100 -0.050 0.000 1.154 116 T CB -0.212 68.642 68.868 -0.023 0.000 0.866 116 T HN 0.462 nan 8.240 nan 0.000 0.416 117 D N 2.336 122.710 120.400 -0.043 0.000 2.500 117 D HA 0.467 5.108 4.640 0.000 0.000 0.219 117 D C 0.035 176.310 176.300 -0.042 0.000 1.137 117 D CA -0.478 53.507 54.000 -0.025 0.000 0.946 117 D CB 0.214 41.008 40.800 -0.011 0.000 1.022 117 D HN 0.571 nan 8.370 nan 0.000 0.518 118 G N 2.023 110.799 108.800 -0.039 0.000 2.568 118 G HA2 0.685 4.646 3.960 0.000 0.000 0.313 118 G HA3 0.685 4.646 3.960 0.000 0.000 0.313 118 G C -0.657 174.268 174.900 0.042 0.000 1.227 118 G CA -0.761 44.314 45.100 -0.042 0.000 0.979 118 G HN 0.417 nan 8.290 nan 0.000 0.486 119 M N 0.218 119.841 119.600 0.038 0.000 2.457 119 M HA 0.589 5.069 4.480 0.000 0.000 0.300 119 M C -0.500 175.846 176.300 0.076 0.000 1.141 119 M CA -0.740 54.624 55.300 0.107 0.000 0.901 119 M CB 2.834 35.344 32.600 -0.151 0.000 1.687 119 M HN 0.605 nan 8.290 nan 0.000 0.449 120 A N 3.347 126.245 122.820 0.131 0.000 2.291 120 A HA 0.765 5.086 4.320 0.000 0.000 0.311 120 A C -1.157 176.442 177.584 0.024 0.000 1.224 120 A CA -0.535 51.413 52.037 -0.148 0.000 0.821 120 A CB 0.161 19.053 19.000 -0.181 0.000 1.172 120 A HN 0.624 nan 8.150 nan 0.000 0.494 121 I N 2.030 122.583 120.570 -0.029 0.000 2.328 121 I HA 0.357 4.528 4.170 0.000 0.000 0.287 121 I C 0.509 176.691 176.117 0.109 0.000 1.012 121 I CA -0.464 60.882 61.300 0.077 0.000 1.195 121 I CB 1.402 39.417 38.000 0.024 0.000 1.350 121 I HN 0.675 nan 8.210 nan 0.000 0.464 122 R N 4.228 124.787 120.500 0.099 0.000 2.242 122 R HA 0.541 4.881 4.340 0.000 0.000 0.334 122 R C -0.473 175.905 176.300 0.129 0.000 1.071 122 R CA 0.244 56.407 56.100 0.105 0.000 0.922 122 R CB 0.400 30.742 30.300 0.070 0.000 1.023 122 R HN 0.646 nan 8.270 nan 0.000 0.458 123 S N 3.953 119.770 115.700 0.196 0.000 2.750 123 S HA 0.163 4.633 4.470 0.000 0.000 0.276 123 S C -1.294 173.425 174.600 0.200 0.000 1.165 123 S CA -0.660 57.642 58.200 0.169 0.000 1.047 123 S CB 0.392 63.656 63.200 0.106 0.000 1.056 123 S HN 0.834 nan 8.310 nan 0.000 0.481 124 E N 3.031 123.301 120.200 0.118 0.000 2.230 124 E HA -0.216 4.134 4.350 0.000 0.000 0.206 124 E C 0.871 177.522 176.600 0.085 0.000 1.309 124 E CA 0.492 56.949 56.400 0.095 0.000 0.697 124 E CB -2.175 27.584 29.700 0.098 0.000 1.146 124 E HN 1.669 nan 8.360 nan 0.000 0.363 125 G N 0.105 108.947 108.800 0.071 0.000 2.166 125 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 125 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 125 G C 0.169 175.085 174.900 0.027 0.000 0.986 125 G CA 1.200 46.329 45.100 0.047 0.000 0.683 125 G HN 0.419 nan 8.290 nan 0.000 0.527 126 K N -1.005 119.422 120.400 0.045 0.000 2.444 126 K HA 0.790 5.110 4.320 0.000 0.000 0.252 126 K C -0.536 176.065 176.600 0.001 0.000 0.993 126 K CA -1.021 55.236 56.287 -0.050 0.000 0.847 126 K CB 1.830 34.205 32.500 -0.208 0.000 1.340 126 K HN 0.091 nan 8.250 nan 0.000 0.446 127 I N 2.463 123.002 120.570 -0.053 0.000 2.439 127 I HA 0.279 4.450 4.170 0.000 0.000 0.285 127 I C -1.257 174.736 176.117 -0.208 0.000 1.021 127 I CA -0.737 60.533 61.300 -0.051 0.000 1.091 127 I CB 1.082 39.074 38.000 -0.014 0.000 1.242 127 I HN 0.471 nan 8.210 nan 0.000 0.439 128 Y N 5.542 125.745 120.300 -0.161 0.000 2.326 128 Y HA 0.432 4.982 4.550 0.000 0.000 0.337 128 Y C -0.336 175.409 175.900 -0.259 0.000 1.023 128 Y CA -0.478 57.570 58.100 -0.085 0.000 1.143 128 Y CB 1.010 39.447 38.460 -0.038 0.000 1.183 128 Y HN 0.323 nan 8.280 nan 0.000 0.485 129 F N 2.738 122.820 119.950 0.220 0.000 2.404 129 F HA 0.510 5.037 4.527 0.000 0.000 0.354 129 F C -0.266 175.565 175.800 0.051 0.000 1.122 129 F CA -0.931 57.161 58.000 0.153 0.000 1.080 129 F CB 0.854 40.007 39.000 0.254 0.000 1.131 129 F HN 0.087 nan 8.300 nan 0.000 0.471 130 V N 2.428 122.394 119.914 0.086 0.000 2.581 130 V HA 0.309 4.429 4.120 0.000 0.000 0.303 130 V C -0.639 175.401 176.094 -0.091 0.000 1.041 130 V CA -0.828 61.445 62.300 -0.044 0.000 0.907 130 V CB 1.978 33.742 31.823 -0.098 0.000 0.994 130 V HN 0.548 nan 8.190 nan 0.000 0.442 131 D N 2.884 123.192 120.400 -0.154 0.000 2.473 131 D HA 0.280 4.920 4.640 0.000 0.000 0.226 131 D C 0.910 177.134 176.300 -0.127 0.000 1.089 131 D CA -0.351 53.562 54.000 -0.146 0.000 0.883 131 D CB 1.249 41.953 40.800 -0.160 0.000 1.029 131 D HN 0.465 nan 8.370 nan 0.000 0.517 132 K N 1.357 121.711 120.400 -0.078 0.000 2.211 132 K HA -0.134 4.186 4.320 0.000 0.000 0.204 132 K C 1.344 177.950 176.600 0.011 0.000 1.047 132 K CA 0.881 57.150 56.287 -0.031 0.000 0.935 132 K CB 0.380 32.862 32.500 -0.029 0.000 0.728 132 K HN 0.357 nan 8.250 nan 0.000 0.452 133 Q N -0.122 119.675 119.800 -0.004 0.000 2.432 133 Q HA 0.107 4.447 4.340 0.000 0.000 0.205 133 Q C 0.427 176.460 176.000 0.055 0.000 0.945 133 Q CA 0.230 56.047 55.803 0.023 0.000 0.924 133 Q CB -0.112 28.630 28.738 0.007 0.000 1.016 133 Q HN 0.218 nan 8.270 nan 0.000 0.503 134 A N 1.900 124.745 122.820 0.043 0.000 2.561 134 A HA 0.186 4.506 4.320 0.000 0.000 0.234 134 A C 0.392 178.150 177.584 0.289 0.000 1.055 134 A CA 0.183 52.283 52.037 0.105 0.000 0.756 134 A CB 0.100 19.061 19.000 -0.065 0.000 0.986 134 A HN 0.294 nan 8.150 nan 0.000 0.505 135 S N 2.937 118.789 115.700 0.252 0.000 2.554 135 S HA 0.533 5.004 4.470 0.000 0.000 0.278 135 S C 0.140 174.907 174.600 0.279 0.000 1.242 135 S CA -0.896 57.428 58.200 0.207 0.000 1.051 135 S CB 0.905 64.174 63.200 0.115 0.000 0.986 135 S HN 0.719 nan 8.310 nan 0.000 0.502 136 L N 2.977 124.243 121.223 0.071 0.000 2.593 136 L HA 0.180 4.520 4.340 0.000 0.000 0.287 136 L C 0.182 177.072 176.870 0.034 0.000 1.243 136 L CA 0.747 55.501 54.840 -0.143 0.000 0.890 136 L CB 0.292 42.200 42.059 -0.250 0.000 1.134 136 L HN 1.173 nan 8.230 nan 0.000 0.502 137 S N 1.910 117.666 115.700 0.094 0.000 2.578 137 S HA 0.204 4.674 4.470 0.000 0.000 0.285 137 S C -1.285 173.431 174.600 0.194 0.000 1.126 137 S CA -1.234 57.048 58.200 0.137 0.000 0.878 137 S CB 1.197 64.506 63.200 0.183 0.000 1.091 137 S HN 0.543 nan 8.310 nan 0.000 0.450 138 D N 1.251 121.721 120.400 0.117 0.000 2.583 138 D HA 0.504 5.144 4.640 0.000 0.000 0.232 138 D C 0.824 177.265 176.300 0.235 0.000 1.128 138 D CA 2.209 56.288 54.000 0.131 0.000 0.859 138 D CB 0.616 41.460 40.800 0.073 0.000 1.169 138 D HN 1.137 nan 8.370 nan 0.000 0.481 139 G N 0.250 109.229 108.800 0.298 0.000 2.333 139 G HA2 0.275 4.235 3.960 0.000 0.000 0.288 139 G HA3 0.275 4.235 3.960 0.000 0.000 0.288 139 G C -1.844 173.275 174.900 0.365 0.000 1.286 139 G CA -0.985 44.294 45.100 0.298 0.000 0.865 139 G HN 0.413 nan 8.290 nan 0.000 0.506 140 L N 0.246 121.582 121.223 0.188 0.000 2.265 140 L HA 0.842 5.182 4.340 0.000 0.000 0.288 140 L C -1.207 175.676 176.870 0.021 0.000 1.058 140 L CA -0.804 54.127 54.840 0.153 0.000 0.809 140 L CB 0.317 42.429 42.059 0.090 0.000 1.179 140 L HN 0.521 nan 8.230 nan 0.000 0.429 141 W N 4.580 125.881 121.300 0.001 0.000 2.799 141 W HA 0.541 5.201 4.660 0.000 0.000 0.349 141 W C -1.002 175.486 176.519 -0.052 0.000 1.100 141 W CA -0.769 56.566 57.345 -0.017 0.000 1.174 141 W CB 1.443 30.890 29.460 -0.021 0.000 1.427 141 W HN 0.271 nan 8.180 nan 0.000 0.547 142 L N 4.046 125.356 121.223 0.146 0.000 2.265 142 L HA 0.691 5.031 4.340 0.000 0.000 0.288 142 L C -0.303 176.638 176.870 0.119 0.000 1.058 142 L CA -0.620 54.242 54.840 0.036 0.000 0.809 142 L CB 0.053 42.083 42.059 -0.048 0.000 1.179 142 L HN 0.288 nan 8.230 nan 0.000 0.429 143 V N 1.284 121.237 119.914 0.066 0.000 3.126 143 V HA 0.760 4.880 4.120 0.000 0.000 0.314 143 V C -1.301 174.806 176.094 0.021 0.000 1.138 143 V CA -0.761 61.575 62.300 0.060 0.000 1.034 143 V CB 2.098 33.957 31.823 0.059 0.000 1.075 143 V HN 0.733 nan 8.190 nan 0.000 0.442 144 D N 1.044 121.454 120.400 0.018 0.000 2.542 144 D HA 0.554 5.195 4.640 0.000 0.000 0.252 144 D C -1.154 175.154 176.300 0.012 0.000 1.222 144 D CA -0.209 53.796 54.000 0.007 0.000 0.895 144 D CB 1.267 42.066 40.800 -0.001 0.000 1.207 144 D HN 0.669 nan 8.370 nan 0.000 0.558 145 I N 3.123 123.703 120.570 0.018 0.000 2.390 145 I HA 0.211 4.382 4.170 0.000 0.000 0.283 145 I C 0.540 176.658 176.117 0.001 0.000 1.016 145 I CA -0.488 60.825 61.300 0.022 0.000 1.151 145 I CB 1.244 39.275 38.000 0.052 0.000 1.293 145 I HN 0.408 nan 8.210 nan 0.000 0.458 146 E N 4.698 124.896 120.200 -0.005 0.000 2.269 146 E HA -0.293 4.057 4.350 0.000 0.000 0.223 146 E C 1.211 177.804 176.600 -0.012 0.000 1.244 146 E CA 0.795 57.187 56.400 -0.013 0.000 0.713 146 E CB -0.928 28.758 29.700 -0.023 0.000 1.178 146 E HN 1.178 nan 8.360 nan 0.000 0.370 147 G N -1.562 107.234 108.800 -0.007 0.000 2.299 147 G HA2 -0.342 3.618 3.960 0.000 0.000 0.237 147 G HA3 -0.342 3.618 3.960 0.000 0.000 0.237 147 G C 0.401 175.297 174.900 -0.006 0.000 1.027 147 G CA 0.016 45.112 45.100 -0.007 0.000 0.619 147 G HN 1.053 nan 8.290 nan 0.000 0.513 148 A N 0.400 123.216 122.820 -0.007 0.000 2.409 148 A HA 0.686 5.006 4.320 0.000 0.000 0.262 148 A C -0.062 177.520 177.584 -0.003 0.000 1.113 148 A CA 0.090 52.124 52.037 -0.005 0.000 0.790 148 A CB 0.313 19.309 19.000 -0.007 0.000 1.046 148 A HN 0.714 nan 8.150 nan 0.000 0.496 149 I N 2.455 123.020 120.570 -0.009 0.000 2.359 149 I HA 0.504 4.674 4.170 0.000 0.000 0.294 149 I C 0.621 176.723 176.117 -0.025 0.000 0.987 149 I CA 0.674 61.963 61.300 -0.018 0.000 1.225 149 I CB 1.585 39.567 38.000 -0.029 0.000 1.366 149 I HN 0.770 nan 8.210 nan 0.000 0.466 150 S N 5.083 120.767 115.700 -0.028 0.000 2.643 150 S HA 0.745 5.215 4.470 0.000 0.000 0.270 150 S C -1.107 173.455 174.600 -0.062 0.000 1.166 150 S CA -0.839 57.334 58.200 -0.045 0.000 0.815 150 S CB 1.135 64.329 63.200 -0.010 0.000 1.139 150 S HN 0.185 nan 8.310 nan 0.000 0.472 151 I N 1.605 122.112 120.570 -0.106 0.000 2.339 151 I HA 0.653 4.823 4.170 0.000 0.000 0.290 151 I C -0.038 176.063 176.117 -0.027 0.000 0.994 151 I CA -0.202 61.026 61.300 -0.120 0.000 1.191 151 I CB 1.175 38.966 38.000 -0.348 0.000 1.343 151 I HN 0.516 nan 8.210 nan 0.000 0.458 152 R N 3.690 124.213 120.500 0.038 0.000 2.774 152 R HA 0.442 4.782 4.340 0.000 0.000 0.272 152 R C -0.991 175.366 176.300 0.095 0.000 1.000 152 R CA -1.183 54.944 56.100 0.045 0.000 0.906 152 R CB 1.670 31.976 30.300 0.010 0.000 1.227 152 R HN 0.370 nan 8.270 nan 0.000 0.468 153 E N 1.744 121.985 120.200 0.069 0.000 2.089 153 E HA 0.320 4.670 4.350 0.000 0.000 0.284 153 E C -0.676 175.966 176.600 0.070 0.000 1.023 153 E CA -0.177 56.286 56.400 0.106 0.000 0.819 153 E CB 0.479 30.234 29.700 0.092 0.000 1.076 153 E HN 0.318 nan 8.360 nan 0.000 0.396 154 L N 3.468 124.748 121.223 0.096 0.000 2.325 154 L HA 0.556 4.896 4.340 0.000 0.000 0.279 154 L C -0.128 176.754 176.870 0.021 0.000 1.054 154 L CA -0.644 54.192 54.840 -0.008 0.000 0.804 154 L CB 1.909 43.878 42.059 -0.150 0.000 1.200 154 L HN 0.465 nan 8.230 nan 0.000 0.436 155 T N 1.874 116.434 114.554 0.009 0.000 2.937 155 T HA 0.261 4.611 4.350 0.000 0.000 0.297 155 T C -0.493 174.201 174.700 -0.011 0.000 0.991 155 T CA -0.815 61.294 62.100 0.015 0.000 0.990 155 T CB 1.453 70.337 68.868 0.027 0.000 0.991 155 T HN 0.385 nan 8.240 nan 0.000 0.440 156 K N 3.039 123.422 120.400 -0.029 0.000 2.350 156 K HA 0.478 4.799 4.320 0.000 0.000 0.279 156 K C -0.580 176.008 176.600 -0.021 0.000 1.027 156 K CA -0.208 56.057 56.287 -0.037 0.000 0.969 156 K CB 0.677 33.151 32.500 -0.043 0.000 0.954 156 K HN 0.431 nan 8.250 nan 0.000 0.474 157 L N 4.417 125.629 121.223 -0.018 0.000 2.370 157 L HA 0.404 4.745 4.340 0.000 0.000 0.266 157 L C -2.309 174.554 176.870 -0.012 0.000 1.002 157 L CA -2.580 52.254 54.840 -0.010 0.000 0.818 157 L CB 1.896 43.957 42.059 0.002 0.000 1.325 157 L HN 0.350 nan 8.230 nan 0.000 0.418 158 P HA 0.086 nan 4.420 nan 0.000 0.264 158 P C 0.412 177.707 177.300 -0.008 0.000 1.183 158 P CA 0.746 63.840 63.100 -0.009 0.000 0.763 158 P CB 0.551 32.246 31.700 -0.007 0.000 0.807 159 G N 2.941 111.735 108.800 -0.010 0.000 2.167 159 G HA2 -0.213 3.747 3.960 0.000 0.000 0.194 159 G HA3 -0.213 3.747 3.960 0.000 0.000 0.194 159 G C 0.262 175.154 174.900 -0.012 0.000 1.027 159 G CA -0.528 44.567 45.100 -0.009 0.000 0.717 159 G HN 0.502 nan 8.290 nan 0.000 0.501 160 R N -2.009 118.480 120.500 -0.018 0.000 3.516 160 R HA -0.184 4.156 4.340 0.000 0.000 0.271 160 R C 0.736 177.019 176.300 -0.027 0.000 1.098 160 R CA 1.893 57.977 56.100 -0.026 0.000 0.732 160 R CB -1.555 28.731 30.300 -0.024 0.000 1.152 160 R HN 0.707 nan 8.270 nan 0.000 0.455 161 K N 0.021 120.408 120.400 -0.023 0.000 2.168 161 K HA 0.746 5.066 4.320 0.000 0.000 0.239 161 K C -0.057 176.524 176.600 -0.032 0.000 0.999 161 K CA -0.560 55.716 56.287 -0.018 0.000 0.900 161 K CB 1.016 33.514 32.500 -0.003 0.000 1.111 161 K HN 0.107 nan 8.250 nan 0.000 0.452 162 L N 1.340 122.541 121.223 -0.036 0.000 2.455 162 L HA 0.327 4.667 4.340 0.000 0.000 0.264 162 L C -0.930 175.897 176.870 -0.072 0.000 0.968 162 L CA -0.966 53.837 54.840 -0.062 0.000 0.827 162 L CB 1.953 43.945 42.059 -0.111 0.000 1.317 162 L HN 0.666 nan 8.230 nan 0.000 0.407 163 H N 3.065 122.047 119.070 -0.146 0.000 2.517 163 H HA 0.499 5.055 4.556 0.000 0.000 0.317 163 H C -1.560 173.602 175.328 -0.275 0.000 1.080 163 H CA -0.418 55.520 56.048 -0.184 0.000 1.301 163 H CB 1.782 31.475 29.762 -0.115 0.000 1.425 163 H HN 0.274 nan 8.280 nan 0.000 0.471 164 V N 5.134 124.512 119.914 -0.893 0.000 2.350 164 V HA 0.523 4.643 4.120 0.000 0.000 0.285 164 V C 0.146 175.805 176.094 -0.724 0.000 1.014 164 V CA -0.546 61.274 62.300 -0.799 0.000 0.831 164 V CB 0.668 31.747 31.823 -1.240 0.000 1.000 164 V HN 0.904 nan 8.190 nan 0.000 0.433 165 A N 3.189 125.826 122.820 -0.305 0.000 2.346 165 A HA 0.988 5.308 4.320 0.000 0.000 0.313 165 A C 0.977 178.541 177.584 -0.034 0.000 1.140 165 A CA 0.113 52.074 52.037 -0.125 0.000 0.826 165 A CB 1.716 20.744 19.000 0.047 0.000 1.332 165 A HN 1.715 nan 8.150 nan 0.000 0.457 166 G N -1.130 107.678 108.800 0.013 0.000 2.541 166 G HA2 0.158 4.119 3.960 0.000 0.000 0.201 166 G HA3 0.158 4.119 3.960 0.000 0.000 0.201 166 G C 0.871 175.797 174.900 0.043 0.000 1.026 166 G CA 0.353 45.474 45.100 0.035 0.000 0.687 166 G HN 1.852 nan 8.290 nan 0.000 0.492 167 G N -0.080 108.753 108.800 0.055 0.000 2.621 167 G HA2 0.472 4.432 3.960 0.000 0.000 0.271 167 G HA3 0.472 4.432 3.960 0.000 0.000 0.271 167 G C 0.931 175.869 174.900 0.064 0.000 1.236 167 G CA 0.408 45.551 45.100 0.072 0.000 0.958 167 G HN 0.152 nan 8.290 nan 0.000 0.512 168 K N -1.521 118.913 120.400 0.057 0.000 2.211 168 K HA -0.025 4.296 4.320 0.000 0.000 0.204 168 K C 0.332 176.965 176.600 0.056 0.000 1.047 168 K CA 0.624 56.940 56.287 0.047 0.000 0.935 168 K CB -0.113 32.408 32.500 0.035 0.000 0.728 168 K HN 0.112 nan 8.250 nan 0.000 0.452 169 V N 2.810 122.770 119.914 0.077 0.000 2.567 169 V HA 0.192 4.312 4.120 0.000 0.000 0.298 169 V C -2.341 173.840 176.094 0.145 0.000 1.047 169 V CA -1.838 60.516 62.300 0.090 0.000 0.880 169 V CB 2.214 34.079 31.823 0.071 0.000 1.009 169 V HN 0.056 nan 8.190 nan 0.000 0.429 170 P HA 0.435 nan 4.420 nan 0.000 0.273 170 P C -1.074 176.259 177.300 0.055 0.000 1.250 170 P CA 0.132 63.209 63.100 -0.038 0.000 0.793 170 P CB 0.729 32.378 31.700 -0.085 0.000 1.011 171 F N -3.196 116.596 119.950 -0.263 0.000 2.773 171 F HA 0.602 5.129 4.527 -0.000 0.000 0.314 171 F C -1.129 174.548 175.800 -0.205 0.000 1.160 171 F CA -1.085 56.813 58.000 -0.171 0.000 0.920 171 F CB 1.038 39.978 39.000 -0.100 0.000 1.323 171 F HN 0.225 nan 8.300 nan 0.000 0.457 172 E N 0.361 120.611 120.200 0.084 0.000 2.299 172 E HA 0.773 5.123 4.350 0.000 0.000 0.260 172 E C -1.173 175.526 176.600 0.165 0.000 0.944 172 E CA -0.837 55.569 56.400 0.011 0.000 0.815 172 E CB 2.545 32.275 29.700 0.050 0.000 1.252 172 E HN 1.018 nan 8.360 nan 0.000 0.418 173 C N -1.859 117.487 119.300 0.076 0.000 3.167 173 C HA 0.676 5.136 4.460 0.000 0.000 0.348 173 C C 0.237 175.246 174.990 0.031 0.000 1.394 173 C CA -0.984 58.089 59.018 0.092 0.000 1.204 173 C CB -0.138 27.710 27.740 0.179 0.000 1.467 173 C HN 0.856 nan 8.230 nan 0.000 0.446 174 G N -0.322 108.491 108.800 0.022 0.000 2.448 174 G HA2 0.520 4.480 3.960 0.000 0.000 0.285 174 G HA3 0.520 4.480 3.960 0.000 0.000 0.285 174 G C 0.594 175.482 174.900 -0.020 0.000 1.176 174 G CA -0.149 44.949 45.100 -0.003 0.000 0.852 174 G HN 1.599 nan 8.290 nan 0.000 0.530 175 I N -0.411 120.135 120.570 -0.041 0.000 2.567 175 I HA -0.098 4.072 4.170 0.000 0.000 0.257 175 I C 0.827 176.910 176.117 -0.056 0.000 1.184 175 I CA 1.221 62.481 61.300 -0.067 0.000 1.451 175 I CB 0.138 38.087 38.000 -0.085 0.000 1.089 175 I HN 0.292 nan 8.210 nan 0.000 0.441 176 D N 0.943 121.322 120.400 -0.036 0.000 2.355 176 D HA -0.063 4.577 4.640 0.000 0.000 0.218 176 D C 0.932 177.222 176.300 -0.018 0.000 1.004 176 D CA 0.609 54.592 54.000 -0.028 0.000 0.880 176 D CB 0.026 40.813 40.800 -0.022 0.000 0.911 176 D HN 0.463 nan 8.370 nan 0.000 0.528 177 D N 0.182 120.577 120.400 -0.009 0.000 2.340 177 D HA 0.140 4.780 4.640 0.000 0.000 0.220 177 D C 0.637 176.943 176.300 0.010 0.000 1.039 177 D CA 0.088 54.091 54.000 0.005 0.000 0.866 177 D CB 0.881 41.694 40.800 0.021 0.000 0.913 177 D HN 0.309 nan 8.370 nan 0.000 0.523 178 I N -1.881 118.684 120.570 -0.007 0.000 2.802 178 I HA 0.414 4.584 4.170 0.000 0.000 0.298 178 I C -1.624 174.474 176.117 -0.032 0.000 1.176 178 I CA -0.949 60.346 61.300 -0.008 0.000 1.025 178 I CB 2.493 40.491 38.000 -0.004 0.000 1.243 178 I HN -0.411 nan 8.210 nan 0.000 0.424 179 K N 3.997 124.385 120.400 -0.020 0.000 2.244 179 K HA 0.463 4.783 4.320 0.000 0.000 0.260 179 K C -0.620 175.972 176.600 -0.012 0.000 0.951 179 K CA -0.530 55.744 56.287 -0.022 0.000 0.826 179 K CB 1.570 34.065 32.500 -0.009 0.000 1.108 179 K HN 0.767 nan 8.250 nan 0.000 0.433 180 T N 2.001 116.541 114.554 -0.023 0.000 2.767 180 T HA 0.265 4.615 4.350 0.000 0.000 0.288 180 T C 1.037 175.822 174.700 0.142 0.000 0.963 180 T CA -0.898 61.233 62.100 0.051 0.000 1.019 180 T CB 0.624 69.415 68.868 -0.127 0.000 0.923 180 T HN 0.402 nan 8.240 nan 0.000 0.468 181 L N 2.227 123.557 121.223 0.179 0.000 2.408 181 L HA 0.442 4.782 4.340 0.000 0.000 0.215 181 L C 1.335 178.278 176.870 0.121 0.000 1.081 181 L CA 0.568 55.464 54.840 0.094 0.000 0.840 181 L CB -0.974 41.086 42.059 0.002 0.000 1.002 181 L HN 1.057 nan 8.230 nan 0.000 0.468 182 G N 0.009 108.945 108.800 0.228 0.000 2.325 182 G HA2 0.256 4.217 3.960 0.000 0.000 0.297 182 G HA3 0.256 4.217 3.960 0.000 0.000 0.297 182 G C -1.560 173.045 174.900 -0.491 0.000 1.448 182 G CA -0.823 44.265 45.100 -0.019 0.000 0.838 182 G HN -0.067 nan 8.290 nan 0.000 0.579 183 R N -0.178 119.692 120.500 -1.050 0.000 2.474 183 R HA 0.634 4.974 4.340 0.000 0.000 0.295 183 R C -0.109 175.844 176.300 -0.579 0.000 0.980 183 R CA -0.599 54.653 56.100 -1.414 0.000 0.934 183 R CB 1.624 30.928 30.300 -1.661 0.000 1.101 183 R HN 0.364 nan 8.270 nan 0.000 0.469 184 V N 5.844 125.518 119.914 -0.400 0.000 2.479 184 V HA -0.002 4.119 4.120 0.000 0.000 0.281 184 V C 1.137 177.199 176.094 -0.053 0.000 1.031 184 V CA 0.075 62.320 62.300 -0.092 0.000 1.038 184 V CB 1.152 33.008 31.823 0.054 0.000 0.981 184 V HN 0.780 nan 8.190 nan 0.000 0.478 185 V N 1.907 121.848 119.914 0.044 0.000 3.643 185 V HA 0.701 4.821 4.120 0.000 0.000 0.280 185 V C 0.730 176.927 176.094 0.173 0.000 1.351 185 V CA 0.703 63.050 62.300 0.079 0.000 1.073 185 V CB -0.009 31.866 31.823 0.086 0.000 0.863 185 V HN 0.916 nan 8.190 nan 0.000 0.436 186 G N -0.680 108.273 108.800 0.255 0.000 2.632 186 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 186 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 186 G C -1.865 173.241 174.900 0.344 0.000 1.465 186 G CA -0.217 45.044 45.100 0.268 0.000 0.824 186 G HN 0.394 nan 8.290 nan 0.000 0.509 187 V N 0.658 120.702 119.914 0.216 0.000 2.686 187 V HA 0.552 4.672 4.120 0.000 0.000 0.306 187 V C -1.359 174.826 176.094 0.152 0.000 1.065 187 V CA -0.845 61.519 62.300 0.107 0.000 0.894 187 V CB 1.670 33.414 31.823 -0.131 0.000 1.004 187 V HN 0.862 nan 8.190 nan 0.000 0.424 188 Y N 2.999 123.370 120.300 0.118 0.000 2.352 188 Y HA 0.768 5.318 4.550 0.000 0.000 0.339 188 Y C 0.061 175.966 175.900 0.009 0.000 0.992 188 Y CA 0.038 58.211 58.100 0.121 0.000 1.100 188 Y CB 1.959 40.604 38.460 0.308 0.000 1.192 188 Y HN 0.694 nan 8.280 nan 0.000 0.458 189 S N 3.577 118.772 115.700 -0.843 0.000 2.569 189 S HA 0.392 4.862 4.470 0.000 0.000 0.280 189 S C -0.235 173.914 174.600 -0.752 0.000 1.111 189 S CA -0.584 57.239 58.200 -0.627 0.000 0.887 189 S CB 1.727 64.739 63.200 -0.315 0.000 1.095 189 S HN 0.924 nan 8.310 nan 0.000 0.476 190 E N 0.539 120.512 120.200 -0.379 0.000 2.399 190 E HA 0.132 4.482 4.350 0.000 0.000 0.205 190 E C 0.024 176.553 176.600 -0.118 0.000 0.906 190 E CA 0.336 56.614 56.400 -0.203 0.000 0.998 190 E CB 0.757 30.434 29.700 -0.039 0.000 1.002 190 E HN 0.573 nan 8.360 nan 0.000 0.501 191 V N 1.890 121.741 119.914 -0.104 0.000 2.339 191 V HA 0.233 4.353 4.120 0.000 0.000 0.261 191 V C -0.005 176.049 176.094 -0.066 0.000 1.058 191 V CA -1.028 61.235 62.300 -0.062 0.000 0.897 191 V CB 0.150 31.953 31.823 -0.034 0.000 1.052 191 V HN 0.034 nan 8.190 nan 0.000 0.480 192 N N 0.000 118.667 118.700 -0.055 0.000 1.763 192 N HA 0.000 4.740 4.740 0.000 0.000 0.220 192 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 192 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667