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 1fu0_1_B DATA FIRST_RESID 101 DATA SEQUENCE MEKKEFHIVA ETGIHARPAT LLVQTASKFN SDINLEYKGK SVNLKXIMGV DATA SEQUENCE MSLGVGQGSD VTITVDGADE AEGMAAIVET LQKEGLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.292 176.300 -0.014 0.000 1.140 101 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 101 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 102 E N 3.481 123.671 120.200 -0.017 0.000 2.212 102 E HA 0.585 4.924 4.350 -0.019 0.000 0.268 102 E C -1.525 175.065 176.600 -0.016 0.000 0.902 102 E CA -0.827 55.560 56.400 -0.021 0.000 0.779 102 E CB 3.038 32.722 29.700 -0.026 0.000 1.172 102 E HN 0.486 nan 8.360 nan 0.000 0.409 103 K N 2.075 122.458 120.400 -0.028 0.000 2.535 103 K HA 0.382 4.690 4.320 -0.019 0.000 0.251 103 K C -1.389 175.162 176.600 -0.081 0.000 0.942 103 K CA -0.470 55.798 56.287 -0.032 0.000 0.798 103 K CB 1.659 34.141 32.500 -0.029 0.000 1.267 103 K HN 0.291 nan 8.250 nan 0.000 0.434 104 K N 1.869 122.199 120.400 -0.117 0.000 2.502 104 K HA 0.216 4.524 4.320 -0.019 0.000 0.257 104 K C -1.508 174.807 176.600 -0.474 0.000 0.938 104 K CA -0.857 55.225 56.287 -0.342 0.000 0.819 104 K CB 2.540 34.744 32.500 -0.492 0.000 1.333 104 K HN 0.553 nan 8.250 nan 0.000 0.434 105 E N 2.426 122.277 120.200 -0.583 0.000 2.204 105 E HA 0.450 4.789 4.350 -0.019 0.000 0.276 105 E C -1.391 174.730 176.600 -0.799 0.000 0.974 105 E CA -0.544 55.574 56.400 -0.470 0.000 0.815 105 E CB 0.773 30.302 29.700 -0.285 0.000 1.119 105 E HN 0.284 nan 8.360 nan 0.000 0.393 106 F N 1.615 121.415 119.950 -0.251 0.000 2.576 106 F HA 0.333 4.848 4.527 -0.020 0.000 0.313 106 F C -0.208 175.381 175.800 -0.351 0.000 1.078 106 F CA -0.974 56.848 58.000 -0.297 0.000 0.921 106 F CB 1.665 40.591 39.000 -0.125 0.000 1.232 106 F HN 0.414 nan 8.300 nan 0.000 0.459 107 H N 3.607 122.793 119.070 0.193 0.000 2.519 107 H HA 0.341 4.900 4.556 0.004 0.000 0.316 107 H C -0.333 175.050 175.328 0.093 0.000 1.065 107 H CA -0.593 55.522 56.048 0.111 0.000 1.264 107 H CB 1.386 31.191 29.762 0.072 0.000 1.413 107 H HN 0.267 nan 8.280 nan 0.000 0.465 108 I N 4.673 125.331 120.570 0.146 0.000 2.436 108 I HA -0.101 4.058 4.170 -0.019 0.000 0.289 108 I C 1.640 177.798 176.117 0.068 0.000 1.083 108 I CA 0.095 61.437 61.300 0.070 0.000 1.372 108 I CB 0.664 38.668 38.000 0.007 0.000 1.408 108 I HN 0.486 nan 8.210 nan 0.000 0.516 109 V N 3.438 123.385 119.914 0.056 0.000 3.605 109 V HA 0.443 4.551 4.120 -0.019 0.000 0.284 109 V C 0.966 177.073 176.094 0.021 0.000 1.386 109 V CA -0.233 62.092 62.300 0.043 0.000 1.053 109 V CB 0.057 31.910 31.823 0.049 0.000 0.857 109 V HN 0.629 nan 8.190 nan 0.000 0.436 110 A N 0.856 123.683 122.820 0.012 0.000 2.450 110 A HA 0.300 4.609 4.320 -0.019 0.000 0.255 110 A C 1.238 178.824 177.584 0.003 0.000 1.096 110 A CA 0.422 52.462 52.037 0.005 0.000 0.778 110 A CB 0.351 19.351 19.000 -0.001 0.000 1.031 110 A HN 0.550 nan 8.150 nan 0.000 0.494 111 E N 1.472 121.675 120.200 0.004 0.000 2.204 111 E HA -0.171 4.168 4.350 -0.019 0.000 0.195 111 E C 1.504 178.102 176.600 -0.003 0.000 0.990 111 E CA 1.676 58.076 56.400 0.001 0.000 0.821 111 E CB 0.019 29.721 29.700 0.002 0.000 0.750 111 E HN 0.889 nan 8.360 nan 0.000 0.477 112 T N -2.330 112.227 114.554 0.006 0.000 3.113 112 T HA 0.288 4.626 4.350 -0.019 0.000 0.256 112 T C 1.090 175.798 174.700 0.014 0.000 1.131 112 T CA 0.280 62.389 62.100 0.016 0.000 1.074 112 T CB 0.094 68.992 68.868 0.050 0.000 0.944 112 T HN 0.361 nan 8.240 nan 0.000 0.516 113 G N 1.967 110.765 108.800 -0.004 0.000 2.645 113 G HA2 -0.215 3.733 3.960 -0.019 0.000 0.246 113 G HA3 -0.215 3.733 3.960 -0.019 0.000 0.246 113 G C -0.292 174.607 174.900 -0.002 0.000 1.322 113 G CA -0.319 44.767 45.100 -0.023 0.000 0.898 113 G HN 0.629 nan 8.290 nan 0.000 0.573 114 I N 2.069 122.624 120.570 -0.025 0.000 2.243 114 I HA 0.429 4.588 4.170 -0.019 0.000 0.297 114 I C 0.391 176.553 176.117 0.075 0.000 1.161 114 I CA 0.061 61.355 61.300 -0.011 0.000 1.298 114 I CB -0.081 37.883 38.000 -0.060 0.000 1.475 114 I HN 0.656 nan 8.210 nan 0.000 0.561 115 H N 4.507 123.549 119.070 -0.047 0.000 3.014 115 H HA 0.729 5.274 4.556 -0.019 0.000 0.337 115 H C -0.020 175.291 175.328 -0.028 0.000 1.320 115 H CA 0.365 56.392 56.048 -0.034 0.000 1.128 115 H CB 1.480 31.224 29.762 -0.031 0.000 1.862 115 H HN 0.607 nan 8.280 nan 0.000 0.536 116 A N 1.539 124.081 122.820 -0.463 0.000 5.953 116 A HA -0.300 4.009 4.320 -0.019 0.000 0.267 116 A C 1.689 179.193 177.584 -0.133 0.000 2.116 116 A CA 1.389 53.275 52.037 -0.252 0.000 0.711 116 A CB -1.543 17.413 19.000 -0.074 0.000 1.100 116 A HN 1.017 nan 8.150 nan 0.000 0.364 117 R N 0.352 120.805 120.500 -0.078 0.000 2.113 117 R HA -0.144 4.184 4.340 -0.019 0.000 0.244 117 R C -0.636 175.636 176.300 -0.047 0.000 1.142 117 R CA 2.377 58.445 56.100 -0.055 0.000 0.953 117 R CB -1.288 28.991 30.300 -0.036 0.000 0.860 117 R HN 0.589 nan 8.270 nan 0.000 0.438 118 P HA -0.094 nan 4.420 nan 0.000 0.216 118 P C 0.734 178.007 177.300 -0.046 0.000 1.150 118 P CA 2.002 65.079 63.100 -0.037 0.000 0.837 118 P CB -0.049 31.634 31.700 -0.028 0.000 0.786 119 A N -1.142 121.646 122.820 -0.052 0.000 1.930 119 A HA -0.136 4.172 4.320 -0.019 0.000 0.217 119 A C 2.195 179.747 177.584 -0.053 0.000 1.175 119 A CA 2.113 54.118 52.037 -0.054 0.000 0.627 119 A CB -1.786 17.180 19.000 -0.057 0.000 0.815 119 A HN 0.136 nan 8.150 nan 0.000 0.443 120 T N 0.467 114.985 114.554 -0.060 0.000 2.821 120 T HA -0.027 4.312 4.350 -0.019 0.000 0.267 120 T C 1.736 176.415 174.700 -0.035 0.000 1.046 120 T CA 1.229 63.299 62.100 -0.049 0.000 1.139 120 T CB -0.299 68.536 68.868 -0.056 0.000 0.871 120 T HN 0.355 nan 8.240 nan 0.000 0.454 121 L N 0.260 121.462 121.223 -0.034 0.000 2.156 121 L HA 0.009 4.338 4.340 -0.019 0.000 0.208 121 L C 2.361 179.219 176.870 -0.020 0.000 1.095 121 L CA 0.563 55.388 54.840 -0.025 0.000 0.770 121 L CB -0.434 41.610 42.059 -0.025 0.000 0.914 121 L HN 0.235 nan 8.230 nan 0.000 0.439 122 L N -0.506 120.698 121.223 -0.032 0.000 2.027 122 L HA -0.134 4.194 4.340 -0.019 0.000 0.206 122 L C 2.369 179.231 176.870 -0.012 0.000 1.074 122 L CA 1.566 56.385 54.840 -0.035 0.000 0.745 122 L CB -0.325 41.698 42.059 -0.060 0.000 0.898 122 L HN -0.101 nan 8.230 nan 0.000 0.433 123 V N -0.409 119.497 119.914 -0.014 0.000 2.343 123 V HA -0.325 3.783 4.120 -0.019 0.000 0.247 123 V C 2.531 178.631 176.094 0.010 0.000 1.051 123 V CA 1.975 64.274 62.300 -0.001 0.000 1.036 123 V CB -0.689 31.128 31.823 -0.010 0.000 0.654 123 V HN 0.560 nan 8.190 nan 0.000 0.451 124 Q N -0.532 119.269 119.800 0.002 0.000 2.124 124 Q HA -0.175 4.154 4.340 -0.019 0.000 0.202 124 Q C 2.342 178.355 176.000 0.022 0.000 0.977 124 Q CA 1.985 57.789 55.803 0.001 0.000 0.850 124 Q CB -0.369 28.363 28.738 -0.010 0.000 0.901 124 Q HN 0.630 nan 8.270 nan 0.000 0.429 125 T N 0.916 115.498 114.554 0.048 0.000 2.737 125 T HA -0.129 4.210 4.350 -0.019 0.000 0.265 125 T C 1.950 176.786 174.700 0.226 0.000 1.038 125 T CA 1.223 63.396 62.100 0.121 0.000 1.144 125 T CB -0.280 68.651 68.868 0.104 0.000 0.866 125 T HN 0.393 nan 8.240 nan 0.000 0.434 126 A N 1.437 124.349 122.820 0.153 0.000 1.933 126 A HA -0.088 4.220 4.320 -0.019 0.000 0.218 126 A C 2.526 180.219 177.584 0.180 0.000 1.175 126 A CA 1.827 53.972 52.037 0.180 0.000 0.628 126 A CB -0.787 18.262 19.000 0.081 0.000 0.814 126 A HN 0.447 nan 8.150 nan 0.000 0.444 127 S N -0.263 115.488 115.700 0.086 0.000 2.474 127 S HA -0.083 4.376 4.470 -0.019 0.000 0.235 127 S C 1.602 176.187 174.600 -0.025 0.000 0.997 127 S CA 1.232 59.452 58.200 0.033 0.000 0.949 127 S CB -0.143 63.060 63.200 0.005 0.000 0.766 127 S HN 0.635 nan 8.310 nan 0.000 0.517 128 K N 0.054 120.400 120.400 -0.090 0.000 2.432 128 K HA 0.116 4.425 4.320 -0.019 0.000 0.196 128 K C -0.446 175.783 176.600 -0.619 0.000 1.038 128 K CA 0.481 56.542 56.287 -0.376 0.000 0.986 128 K CB 0.096 32.258 32.500 -0.564 0.000 0.782 128 K HN 0.290 nan 8.250 nan 0.000 0.485 129 F N -0.237 119.711 119.950 -0.003 0.000 2.507 129 F HA 0.241 4.757 4.527 -0.018 0.000 0.327 129 F C 1.054 176.854 175.800 0.001 0.000 1.068 129 F CA -1.056 56.944 58.000 -0.000 0.000 0.965 129 F CB 1.268 40.268 39.000 0.001 0.000 1.192 129 F HN -0.197 nan 8.300 nan 0.000 0.476 130 N N -0.399 118.410 118.700 0.183 0.000 2.354 130 N HA -0.043 4.686 4.740 -0.019 0.000 0.179 130 N C 0.093 175.662 175.510 0.098 0.000 1.021 130 N CA 0.285 53.396 53.050 0.102 0.000 0.887 130 N CB 0.082 38.611 38.487 0.071 0.000 0.974 130 N HN 0.354 nan 8.380 nan 0.000 0.437 131 S N 1.085 116.857 115.700 0.120 0.000 2.569 131 S HA -0.011 4.447 4.470 -0.019 0.000 0.274 131 S C -0.242 174.395 174.600 0.061 0.000 1.353 131 S CA -0.055 58.187 58.200 0.070 0.000 1.023 131 S CB 0.386 63.611 63.200 0.042 0.000 0.876 131 S HN 0.141 nan 8.310 nan 0.000 0.540 132 D N 1.539 121.962 120.400 0.038 0.000 2.312 132 D HA 0.346 4.975 4.640 -0.019 0.000 0.252 132 D C -0.305 176.012 176.300 0.028 0.000 1.150 132 D CA 0.227 54.247 54.000 0.033 0.000 0.870 132 D CB 0.578 41.393 40.800 0.025 0.000 1.153 132 D HN 0.288 nan 8.370 nan 0.000 0.457 133 I N 2.247 122.837 120.570 0.033 0.000 2.447 133 I HA 0.239 4.397 4.170 -0.019 0.000 0.287 133 I C -0.189 175.944 176.117 0.028 0.000 1.023 133 I CA -0.652 60.664 61.300 0.026 0.000 1.083 133 I CB 1.467 39.485 38.000 0.030 0.000 1.245 133 I HN 0.057 nan 8.210 nan 0.000 0.434 134 N N 5.221 123.938 118.700 0.029 0.000 2.292 134 N HA 0.690 5.419 4.740 -0.019 0.000 0.303 134 N C -1.532 174.004 175.510 0.042 0.000 1.140 134 N CA -0.747 52.323 53.050 0.033 0.000 0.788 134 N CB 2.585 41.091 38.487 0.031 0.000 1.361 134 N HN 0.322 nan 8.380 nan 0.000 0.489 135 L N 0.859 122.110 121.223 0.047 0.000 2.333 135 L HA 0.482 4.811 4.340 -0.019 0.000 0.280 135 L C -0.801 176.117 176.870 0.079 0.000 1.004 135 L CA -0.343 54.533 54.840 0.060 0.000 0.820 135 L CB 1.376 43.461 42.059 0.042 0.000 1.247 135 L HN 0.590 nan 8.230 nan 0.000 0.416 136 E N 3.784 124.043 120.200 0.098 0.000 2.199 136 E HA 0.382 4.721 4.350 -0.019 0.000 0.269 136 E C -2.137 174.576 176.600 0.188 0.000 0.899 136 E CA -0.725 55.741 56.400 0.110 0.000 0.772 136 E CB 1.540 31.282 29.700 0.070 0.000 1.155 136 E HN 0.592 nan 8.360 nan 0.000 0.408 137 Y N 4.456 124.770 120.300 0.022 0.000 2.361 137 Y HA 0.257 4.794 4.550 -0.022 0.000 0.328 137 Y C -0.825 175.086 175.900 0.018 0.000 1.044 137 Y CA -1.270 56.844 58.100 0.023 0.000 1.085 137 Y CB 0.972 39.447 38.460 0.025 0.000 1.194 137 Y HN 0.595 nan 8.280 nan 0.000 0.438 138 K N 4.554 124.715 120.400 -0.397 0.000 3.071 138 K HA -0.197 4.112 4.320 -0.019 0.000 0.265 138 K C 0.859 177.346 176.600 -0.188 0.000 1.060 138 K CA 1.235 57.286 56.287 -0.394 0.000 0.767 138 K CB -1.709 30.393 32.500 -0.664 0.000 1.241 138 K HN 1.674 nan 8.250 nan 0.000 0.486 139 G N -0.343 108.401 108.800 -0.093 0.000 2.179 139 G HA2 -0.364 3.585 3.960 -0.019 0.000 0.260 139 G HA3 -0.364 3.585 3.960 -0.019 0.000 0.260 139 G C -0.011 174.872 174.900 -0.028 0.000 0.977 139 G CA 0.805 45.876 45.100 -0.049 0.000 0.641 139 G HN 0.402 nan 8.290 nan 0.000 0.533 140 K N 0.779 121.166 120.400 -0.022 0.000 2.244 140 K HA 0.632 4.941 4.320 -0.019 0.000 0.260 140 K C -0.526 176.102 176.600 0.047 0.000 0.951 140 K CA -0.386 55.908 56.287 0.012 0.000 0.826 140 K CB 1.008 33.517 32.500 0.015 0.000 1.108 140 K HN 0.067 nan 8.250 nan 0.000 0.433 141 S N 2.505 118.229 115.700 0.039 0.000 2.454 141 S HA 0.447 4.906 4.470 -0.019 0.000 0.306 141 S C -0.840 173.787 174.600 0.044 0.000 1.100 141 S CA -0.864 57.363 58.200 0.046 0.000 1.087 141 S CB 1.406 64.626 63.200 0.034 0.000 1.019 141 S HN 0.482 nan 8.310 nan 0.000 0.480 142 V N 1.156 121.099 119.914 0.049 0.000 2.864 142 V HA 0.583 4.692 4.120 -0.019 0.000 0.314 142 V C -0.162 175.952 176.094 0.034 0.000 1.073 142 V CA -1.281 61.044 62.300 0.040 0.000 0.956 142 V CB 1.680 33.530 31.823 0.045 0.000 1.023 142 V HN 0.907 nan 8.190 nan 0.000 0.435 143 N N 1.637 120.354 118.700 0.028 0.000 2.438 143 N HA 0.086 4.815 4.740 -0.019 0.000 0.267 143 N C 0.691 176.215 175.510 0.024 0.000 1.222 143 N CA -0.597 52.468 53.050 0.025 0.000 0.930 143 N CB 0.897 39.397 38.487 0.022 0.000 1.083 143 N HN 0.819 nan 8.380 nan 0.000 0.476 144 L N 4.078 125.316 121.223 0.025 0.000 2.456 144 L HA 0.014 4.342 4.340 -0.019 0.000 0.224 144 L C 0.476 177.358 176.870 0.020 0.000 1.148 144 L CA 1.312 56.164 54.840 0.020 0.000 0.825 144 L CB -0.443 41.627 42.059 0.018 0.000 0.937 144 L HN 0.545 nan 8.230 nan 0.000 0.450 148 M N 0.868 120.468 119.600 0.001 0.000 2.117 148 M HA 0.033 4.502 4.480 -0.019 0.000 0.262 148 M C 2.142 178.453 176.300 0.017 0.000 1.065 148 M CA 2.141 57.445 55.300 0.008 0.000 1.114 148 M CB -1.776 30.830 32.600 0.009 0.000 1.361 148 M HN 0.492 nan 8.290 nan 0.000 0.408 149 G N -0.449 108.362 108.800 0.018 0.000 2.422 149 G HA2 -0.068 3.881 3.960 -0.019 0.000 0.218 149 G HA3 -0.068 3.881 3.960 -0.019 0.000 0.218 149 G C 1.679 176.596 174.900 0.030 0.000 1.146 149 G CA 0.761 45.877 45.100 0.025 0.000 0.769 149 G HN 0.345 nan 8.290 nan 0.000 0.547 150 V N 1.243 121.169 119.914 0.020 0.000 2.307 150 V HA -0.139 3.969 4.120 -0.019 0.000 0.245 150 V C 2.956 179.062 176.094 0.020 0.000 1.045 150 V CA 1.645 63.954 62.300 0.015 0.000 1.024 150 V CB -0.322 31.501 31.823 0.000 0.000 0.651 150 V HN 0.258 nan 8.190 nan 0.000 0.449 151 M N -0.109 119.504 119.600 0.022 0.000 2.117 151 M HA -0.127 4.342 4.480 -0.019 0.000 0.262 151 M C 2.399 178.742 176.300 0.071 0.000 1.065 151 M CA 1.687 57.018 55.300 0.052 0.000 1.114 151 M CB -1.463 31.156 32.600 0.031 0.000 1.361 151 M HN 0.351 nan 8.290 nan 0.000 0.408 152 S N 0.952 116.684 115.700 0.053 0.000 2.419 152 S HA -0.046 4.413 4.470 -0.019 0.000 0.233 152 S C 2.019 176.657 174.600 0.063 0.000 1.016 152 S CA 0.740 58.973 58.200 0.054 0.000 0.974 152 S CB -0.369 62.857 63.200 0.044 0.000 0.786 152 S HN 0.419 nan 8.310 nan 0.000 0.492 153 L N 0.890 122.152 121.223 0.066 0.000 2.081 153 L HA -0.119 4.209 4.340 -0.019 0.000 0.212 153 L C 1.649 178.575 176.870 0.094 0.000 1.080 153 L CA 1.003 55.904 54.840 0.101 0.000 0.754 153 L CB -1.008 41.104 42.059 0.087 0.000 0.893 153 L HN 0.561 nan 8.230 nan 0.000 0.433 154 G N 0.107 108.925 108.800 0.031 0.000 2.272 154 G HA2 -0.239 3.710 3.960 -0.019 0.000 0.280 154 G HA3 -0.239 3.710 3.960 -0.019 0.000 0.280 154 G C 0.002 174.842 174.900 -0.101 0.000 1.067 154 G CA 0.193 45.293 45.100 -0.001 0.000 0.902 154 G HN 0.150 nan 8.290 nan 0.000 0.500 155 V N 0.695 120.461 119.914 -0.247 0.000 2.415 155 V HA 0.565 4.673 4.120 -0.019 0.000 0.267 155 V C 1.391 177.333 176.094 -0.252 0.000 1.042 155 V CA 0.449 62.442 62.300 -0.513 0.000 1.000 155 V CB 0.812 32.296 31.823 -0.565 0.000 1.015 155 V HN 0.738 nan 8.190 nan 0.000 0.478 156 G N 3.410 112.096 108.800 -0.190 0.000 2.511 156 G HA2 0.409 4.358 3.960 -0.019 0.000 0.316 156 G HA3 0.409 4.358 3.960 -0.019 0.000 0.316 156 G C -0.406 174.458 174.900 -0.059 0.000 1.210 156 G CA -0.610 44.438 45.100 -0.087 0.000 0.969 156 G HN 0.644 nan 8.290 nan 0.000 0.492 157 Q N -0.720 119.065 119.800 -0.026 0.000 2.315 157 Q HA 0.364 4.693 4.340 -0.019 0.000 0.289 157 Q C 1.237 177.248 176.000 0.018 0.000 1.044 157 Q CA 1.339 57.140 55.803 -0.003 0.000 0.920 157 Q CB 0.277 29.015 28.738 0.001 0.000 1.214 157 Q HN 1.296 nan 8.270 nan 0.000 0.392 158 G N 2.453 111.276 108.800 0.038 0.000 2.195 158 G HA2 -0.217 3.731 3.960 -0.019 0.000 0.224 158 G HA3 -0.217 3.731 3.960 -0.019 0.000 0.224 158 G C -0.099 174.857 174.900 0.093 0.000 0.990 158 G CA 0.097 45.233 45.100 0.060 0.000 0.639 158 G HN 0.619 nan 8.290 nan 0.000 0.514 159 S N 1.102 116.852 115.700 0.084 0.000 2.601 159 S HA 0.567 5.025 4.470 -0.019 0.000 0.271 159 S C -0.512 174.178 174.600 0.149 0.000 1.305 159 S CA -0.411 57.871 58.200 0.137 0.000 1.022 159 S CB 1.465 64.687 63.200 0.037 0.000 0.940 159 S HN 0.305 nan 8.310 nan 0.000 0.525 160 D N 1.653 122.172 120.400 0.199 0.000 2.217 160 D HA 0.526 5.154 4.640 -0.019 0.000 0.243 160 D C -0.299 176.104 176.300 0.172 0.000 1.054 160 D CA -0.292 53.800 54.000 0.153 0.000 0.838 160 D CB 1.704 42.589 40.800 0.142 0.000 1.162 160 D HN 0.343 nan 8.370 nan 0.000 0.472 161 V N -0.631 119.360 119.914 0.129 0.000 3.001 161 V HA 0.810 4.918 4.120 -0.019 0.000 0.314 161 V C -0.212 175.965 176.094 0.138 0.000 1.099 161 V CA -0.618 61.777 62.300 0.157 0.000 0.989 161 V CB 2.130 34.029 31.823 0.127 0.000 1.040 161 V HN 0.412 nan 8.190 nan 0.000 0.434 162 T N 4.108 118.736 114.554 0.124 0.000 2.807 162 T HA 0.713 5.052 4.350 -0.019 0.000 0.279 162 T C -0.441 174.334 174.700 0.126 0.000 0.993 162 T CA -0.117 62.035 62.100 0.087 0.000 0.970 162 T CB 1.131 70.021 68.868 0.036 0.000 0.950 162 T HN 0.662 nan 8.240 nan 0.000 0.441 163 I N 2.565 123.237 120.570 0.170 0.000 2.433 163 I HA 0.388 4.547 4.170 -0.019 0.000 0.292 163 I C 0.009 176.181 176.117 0.091 0.000 1.001 163 I CA -0.660 60.732 61.300 0.154 0.000 1.119 163 I CB 2.026 40.163 38.000 0.228 0.000 1.289 163 I HN 0.495 nan 8.210 nan 0.000 0.438 164 T N 5.587 120.173 114.554 0.054 0.000 2.792 164 T HA 0.510 4.848 4.350 -0.019 0.000 0.280 164 T C -0.420 174.290 174.700 0.016 0.000 0.990 164 T CA -0.463 61.653 62.100 0.027 0.000 0.960 164 T CB 1.800 70.680 68.868 0.020 0.000 0.939 164 T HN 0.181 nan 8.240 nan 0.000 0.439 165 V N 3.306 123.221 119.914 0.001 0.000 2.444 165 V HA 0.529 4.638 4.120 -0.019 0.000 0.294 165 V C -0.751 175.335 176.094 -0.013 0.000 1.022 165 V CA -0.789 61.501 62.300 -0.016 0.000 0.850 165 V CB 1.729 33.518 31.823 -0.055 0.000 0.992 165 V HN 0.890 nan 8.190 nan 0.000 0.426 166 D N 3.157 123.556 120.400 -0.002 0.000 2.542 166 D HA 0.740 5.368 4.640 -0.019 0.000 0.252 166 D C -0.020 176.287 176.300 0.011 0.000 1.222 166 D CA 0.569 54.571 54.000 0.003 0.000 0.895 166 D CB 1.611 42.415 40.800 0.006 0.000 1.207 166 D HN 0.938 nan 8.370 nan 0.000 0.558 167 G N 1.257 110.063 108.800 0.010 0.000 2.341 167 G HA2 0.425 4.374 3.960 -0.019 0.000 0.293 167 G HA3 0.425 4.374 3.960 -0.019 0.000 0.293 167 G C 0.488 175.401 174.900 0.021 0.000 1.298 167 G CA -0.037 45.075 45.100 0.020 0.000 0.868 167 G HN 0.546 nan 8.290 nan 0.000 0.540 168 A N -0.289 122.549 122.820 0.030 0.000 1.892 168 A HA 0.028 4.337 4.320 -0.019 0.000 0.218 168 A C 1.713 179.320 177.584 0.039 0.000 1.188 168 A CA 2.756 54.812 52.037 0.032 0.000 0.631 168 A CB -0.574 18.447 19.000 0.035 0.000 0.822 168 A HN 1.239 nan 8.150 nan 0.000 0.447 169 D N -0.139 120.300 120.400 0.063 0.000 2.460 169 D HA 0.008 4.637 4.640 -0.019 0.000 0.229 169 D C 1.097 177.402 176.300 0.009 0.000 1.170 169 D CA 0.513 54.563 54.000 0.083 0.000 0.827 169 D CB -0.688 40.234 40.800 0.203 0.000 0.973 169 D HN 0.771 nan 8.370 nan 0.000 0.496 170 E N 0.403 120.591 120.200 -0.020 0.000 2.160 170 E HA -0.247 4.092 4.350 -0.019 0.000 0.195 170 E C 1.804 178.341 176.600 -0.106 0.000 0.991 170 E CA 1.168 57.526 56.400 -0.071 0.000 0.810 170 E CB -0.239 29.439 29.700 -0.037 0.000 0.742 170 E HN 0.247 nan 8.360 nan 0.000 0.466 171 A N 1.770 124.550 122.820 -0.066 0.000 1.873 171 A HA -0.176 4.133 4.320 -0.019 0.000 0.215 171 A C 2.138 179.663 177.584 -0.098 0.000 1.186 171 A CA 1.436 53.436 52.037 -0.062 0.000 0.616 171 A CB -0.292 18.693 19.000 -0.026 0.000 0.823 171 A HN 0.168 nan 8.150 nan 0.000 0.442 172 E N -0.361 119.780 120.200 -0.098 0.000 2.152 172 E HA -0.078 4.260 4.350 -0.019 0.000 0.192 172 E C 2.157 178.475 176.600 -0.470 0.000 0.983 172 E CA 0.950 57.286 56.400 -0.107 0.000 0.818 172 E CB -0.618 29.137 29.700 0.090 0.000 0.758 172 E HN 0.570 nan 8.360 nan 0.000 0.467 173 G N 1.354 109.684 108.800 -0.785 0.000 2.433 173 G HA2 -0.290 3.659 3.960 -0.019 0.000 0.216 173 G HA3 -0.290 3.659 3.960 -0.019 0.000 0.216 173 G C 1.627 176.135 174.900 -0.654 0.000 1.186 173 G CA 1.180 45.447 45.100 -1.388 0.000 0.779 173 G HN 0.187 nan 8.290 nan 0.000 0.543 174 M N 1.589 120.994 119.600 -0.326 0.000 2.117 174 M HA 0.198 4.667 4.480 -0.019 0.000 0.262 174 M C 2.634 178.877 176.300 -0.096 0.000 1.065 174 M CA 1.556 56.769 55.300 -0.145 0.000 1.114 174 M CB -0.488 32.074 32.600 -0.064 0.000 1.361 174 M HN 0.230 nan 8.290 nan 0.000 0.408 175 A N -0.350 122.406 122.820 -0.108 0.000 1.933 175 A HA 0.043 4.352 4.320 -0.019 0.000 0.218 175 A C 2.353 179.912 177.584 -0.042 0.000 1.175 175 A CA 1.985 53.995 52.037 -0.046 0.000 0.628 175 A CB -1.361 17.620 19.000 -0.031 0.000 0.814 175 A HN 0.635 nan 8.150 nan 0.000 0.444 176 A N -0.094 122.674 122.820 -0.088 0.000 1.898 176 A HA -0.008 4.300 4.320 -0.019 0.000 0.216 176 A C 2.008 179.576 177.584 -0.027 0.000 1.181 176 A CA 1.456 53.488 52.037 -0.008 0.000 0.620 176 A CB -0.435 18.625 19.000 0.100 0.000 0.819 176 A HN 0.396 nan 8.150 nan 0.000 0.442 177 I N 0.024 120.541 120.570 -0.088 0.000 2.179 177 I HA -0.184 3.974 4.170 -0.019 0.000 0.242 177 I C 2.534 178.567 176.117 -0.139 0.000 1.088 177 I CA 1.221 62.459 61.300 -0.103 0.000 1.357 177 I CB -1.344 36.590 38.000 -0.112 0.000 1.051 177 I HN 0.136 nan 8.210 nan 0.000 0.409 178 V N 0.921 120.792 119.914 -0.072 0.000 2.287 178 V HA -0.292 3.816 4.120 -0.019 0.000 0.248 178 V C 2.607 178.677 176.094 -0.040 0.000 1.053 178 V CA 2.127 64.408 62.300 -0.032 0.000 1.027 178 V CB -0.707 31.180 31.823 0.107 0.000 0.646 178 V HN 0.479 nan 8.190 nan 0.000 0.447 179 E N -0.105 120.084 120.200 -0.018 0.000 2.077 179 E HA -0.231 4.108 4.350 -0.019 0.000 0.193 179 E C 2.203 178.788 176.600 -0.025 0.000 0.989 179 E CA 1.917 58.312 56.400 -0.008 0.000 0.800 179 E CB -0.150 29.555 29.700 0.009 0.000 0.746 179 E HN 0.617 nan 8.360 nan 0.000 0.452 180 T N 1.440 115.971 114.554 -0.038 0.000 2.746 180 T HA -0.111 4.228 4.350 -0.019 0.000 0.267 180 T C 1.895 176.548 174.700 -0.077 0.000 1.039 180 T CA 1.093 63.166 62.100 -0.045 0.000 1.142 180 T CB -0.170 68.676 68.868 -0.037 0.000 0.866 180 T HN 0.154 nan 8.240 nan 0.000 0.444 181 L N 0.640 121.782 121.223 -0.135 0.000 2.083 181 L HA -0.162 4.167 4.340 -0.019 0.000 0.209 181 L C 2.894 179.709 176.870 -0.093 0.000 1.083 181 L CA 1.438 56.175 54.840 -0.173 0.000 0.752 181 L CB -0.517 41.324 42.059 -0.363 0.000 0.899 181 L HN 0.336 nan 8.230 nan 0.000 0.433 182 Q N 0.176 119.942 119.800 -0.058 0.000 2.049 182 Q HA -0.199 4.129 4.340 -0.019 0.000 0.198 182 Q C 2.226 178.219 176.000 -0.011 0.000 0.971 182 Q CA 1.568 57.361 55.803 -0.015 0.000 0.833 182 Q CB -0.078 28.664 28.738 0.008 0.000 0.896 182 Q HN 0.537 nan 8.270 nan 0.000 0.434 183 K N 0.347 120.739 120.400 -0.014 0.000 2.211 183 K HA -0.108 4.200 4.320 -0.019 0.000 0.203 183 K C 1.313 177.906 176.600 -0.013 0.000 1.050 183 K CA 1.136 57.417 56.287 -0.009 0.000 0.945 183 K CB 0.090 32.586 32.500 -0.007 0.000 0.732 183 K HN -0.014 nan 8.250 nan 0.000 0.451 184 E N 0.473 120.659 120.200 -0.023 0.000 2.502 184 E HA 0.018 4.356 4.350 -0.019 0.000 0.194 184 E C 0.925 177.514 176.600 -0.019 0.000 1.062 184 E CA 0.772 57.158 56.400 -0.023 0.000 0.867 184 E CB 0.366 30.046 29.700 -0.035 0.000 0.888 184 E HN 0.648 nan 8.360 nan 0.000 0.510 185 G N 1.448 110.239 108.800 -0.015 0.000 2.160 185 G HA2 -0.306 3.643 3.960 -0.019 0.000 0.251 185 G HA3 -0.306 3.643 3.960 -0.019 0.000 0.251 185 G C 0.905 175.800 174.900 -0.009 0.000 1.008 185 G CA 0.631 45.728 45.100 -0.006 0.000 0.724 185 G HN 0.355 nan 8.290 nan 0.000 0.514 186 L N -0.964 120.243 121.223 -0.026 0.000 2.162 186 L HA 0.476 4.805 4.340 -0.019 0.000 0.205 186 L C 1.771 178.631 176.870 -0.017 0.000 1.086 186 L CA 1.517 56.336 54.840 -0.035 0.000 0.778 186 L CB -0.213 41.801 42.059 -0.075 0.000 0.928 186 L HN 0.633 nan 8.230 nan 0.000 0.446 187 A N 0.000 122.814 122.820 -0.011 0.000 2.254 187 A HA 0.000 4.309 4.320 -0.019 0.000 0.244 187 A CA 0.000 52.070 52.037 0.055 0.000 0.836 187 A CB 0.000 19.034 19.000 0.056 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486