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 3fq6_1_A DATA FIRST_RESID 111 DATA SEQUENCE NATAFVPALV ASGLPNEKFC FEGFLPQKKG RQTRLKALAE EHRTXVFYES DATA SEQUENCE PHRLLKTLTQ FAEYFGTERQ ATVSREISKL HEETVRGSLA ELIEHFTATE DATA SEQUENCE PRGEIVIVLA GIDD 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 111 N HA 0.000 nan 4.740 nan 0.000 0.220 111 N C 0.000 175.523 175.510 0.022 0.000 1.280 111 N CA 0.000 53.118 53.050 0.113 0.000 0.885 111 N CB 0.000 38.547 38.487 0.100 0.000 1.341 112 A N 1.161 123.881 122.820 -0.167 0.000 3.118 112 A HA 0.330 4.653 4.320 0.005 0.000 0.256 112 A C -0.145 177.459 177.584 0.032 0.000 1.667 112 A CA 0.131 52.037 52.037 -0.219 0.000 1.338 112 A CB -1.198 17.485 19.000 -0.528 0.000 1.127 112 A HN 0.244 nan 8.150 nan 0.000 0.634 113 T N 1.264 115.914 114.554 0.159 0.000 4.729 113 T HA 0.261 4.614 4.350 0.005 0.000 0.219 113 T C 1.164 175.905 174.700 0.067 0.000 0.849 113 T CA 0.707 62.950 62.100 0.238 0.000 0.968 113 T CB -0.166 68.775 68.868 0.123 0.000 1.436 113 T HN 0.642 nan 8.240 nan 0.000 1.056 114 A N 1.018 123.927 122.820 0.148 0.000 2.390 114 A HA 0.362 4.685 4.320 0.005 0.000 0.232 114 A C 1.433 179.064 177.584 0.078 0.000 1.233 114 A CA -0.484 51.588 52.037 0.059 0.000 0.907 114 A CB -0.377 18.657 19.000 0.057 0.000 0.967 114 A HN 0.706 nan 8.150 nan 0.000 0.512 115 F N -0.750 119.267 119.950 0.112 0.000 2.187 115 F HA -0.009 4.520 4.527 0.003 0.000 0.295 115 F C 1.667 177.452 175.800 -0.026 0.000 1.091 115 F CA 1.202 59.261 58.000 0.099 0.000 1.308 115 F CB -1.009 38.123 39.000 0.220 0.000 1.030 115 F HN -0.069 nan 8.300 nan 0.000 0.487 116 V N 1.864 121.309 119.914 -0.781 0.000 2.252 116 V HA -0.241 3.881 4.120 0.005 0.000 0.249 116 V C 0.004 175.955 176.094 -0.238 0.000 1.056 116 V CA 2.536 64.526 62.300 -0.516 0.000 1.022 116 V CB -2.164 29.327 31.823 -0.553 0.000 0.641 116 V HN 0.226 nan 8.190 nan 0.000 0.445 117 P HA -0.195 nan 4.420 nan 0.000 0.216 117 P C 1.693 178.956 177.300 -0.062 0.000 1.153 117 P CA 2.246 65.288 63.100 -0.097 0.000 0.858 117 P CB -0.200 31.458 31.700 -0.070 0.000 0.789 118 A N -0.771 122.029 122.820 -0.033 0.000 1.933 118 A HA -0.158 4.165 4.320 0.005 0.000 0.218 118 A C 2.247 179.811 177.584 -0.033 0.000 1.175 118 A CA 1.149 53.184 52.037 -0.003 0.000 0.628 118 A CB -1.584 17.448 19.000 0.054 0.000 0.814 118 A HN 0.126 nan 8.150 nan 0.000 0.444 119 L N -0.055 121.122 121.223 -0.076 0.000 1.994 119 L HA -0.172 4.171 4.340 0.005 0.000 0.208 119 L C 2.529 179.333 176.870 -0.110 0.000 1.071 119 L CA 1.916 56.669 54.840 -0.146 0.000 0.745 119 L CB -0.417 41.462 42.059 -0.300 0.000 0.892 119 L HN 0.299 nan 8.230 nan 0.000 0.431 120 V N 0.192 120.048 119.914 -0.098 0.000 2.332 120 V HA -0.298 3.825 4.120 0.005 0.000 0.248 120 V C 2.732 178.801 176.094 -0.042 0.000 1.055 120 V CA 1.817 64.079 62.300 -0.064 0.000 1.038 120 V CB -1.140 30.648 31.823 -0.060 0.000 0.651 120 V HN 0.570 nan 8.190 nan 0.000 0.450 121 A N 0.712 123.509 122.820 -0.038 0.000 2.066 121 A HA -0.134 4.189 4.320 0.005 0.000 0.218 121 A C 2.470 180.045 177.584 -0.016 0.000 1.157 121 A CA 1.655 53.679 52.037 -0.022 0.000 0.670 121 A CB -0.616 18.374 19.000 -0.016 0.000 0.804 121 A HN 0.695 nan 8.150 nan 0.000 0.453 122 S N -1.487 114.201 115.700 -0.021 0.000 2.442 122 S HA 0.212 4.685 4.470 0.005 0.000 0.236 122 S C 1.723 176.317 174.600 -0.010 0.000 1.007 122 S CA 1.380 59.572 58.200 -0.013 0.000 0.965 122 S CB -0.653 62.535 63.200 -0.020 0.000 0.773 122 S HN 1.890 nan 8.310 nan 0.000 0.504 123 G N 0.680 109.472 108.800 -0.013 0.000 2.205 123 G HA2 -0.249 3.713 3.960 0.005 0.000 0.261 123 G HA3 -0.249 3.713 3.960 0.005 0.000 0.261 123 G C 0.014 174.911 174.900 -0.006 0.000 0.980 123 G CA 0.414 45.509 45.100 -0.007 0.000 0.632 123 G HN 0.571 nan 8.290 nan 0.000 0.533 124 L N 1.627 122.843 121.223 -0.011 0.000 2.395 124 L HA 0.415 4.758 4.340 0.005 0.000 0.269 124 L C -1.533 175.336 176.870 -0.002 0.000 1.133 124 L CA -2.098 52.737 54.840 -0.008 0.000 0.812 124 L CB 0.366 42.415 42.059 -0.017 0.000 1.125 124 L HN -0.121 nan 8.230 nan 0.000 0.452 125 P HA -0.042 nan 4.420 nan 0.000 0.261 125 P C -0.421 176.911 177.300 0.053 0.000 1.173 125 P CA 0.419 63.538 63.100 0.032 0.000 0.760 125 P CB 0.185 31.908 31.700 0.039 0.000 0.783 126 N N 0.952 119.694 118.700 0.072 0.000 2.116 126 N HA 0.020 4.763 4.740 0.005 0.000 0.230 126 N C 0.522 176.152 175.510 0.199 0.000 1.326 126 N CA -0.387 52.740 53.050 0.128 0.000 0.867 126 N CB 0.451 38.953 38.487 0.025 0.000 1.174 126 N HN 0.201 nan 8.380 nan 0.000 0.506 127 E N 1.377 121.652 120.200 0.125 0.000 2.153 127 E HA -0.071 4.281 4.350 0.005 0.000 0.194 127 E C -0.177 176.484 176.600 0.102 0.000 0.988 127 E CA 1.160 57.618 56.400 0.097 0.000 0.811 127 E CB 0.102 29.834 29.700 0.054 0.000 0.746 127 E HN 0.539 nan 8.360 nan 0.000 0.466 128 K N -0.350 120.125 120.400 0.125 0.000 2.482 128 K HA 0.570 4.893 4.320 0.005 0.000 0.257 128 K C -0.616 176.098 176.600 0.189 0.000 0.969 128 K CA -0.753 55.566 56.287 0.053 0.000 0.842 128 K CB 2.086 34.582 32.500 -0.006 0.000 1.359 128 K HN -0.055 nan 8.250 nan 0.000 0.441 129 F N -2.578 117.366 119.950 -0.010 0.000 2.807 129 F HA 0.615 5.141 4.527 -0.003 0.000 0.316 129 F C -1.691 174.083 175.800 -0.044 0.000 1.162 129 F CA -1.295 56.688 58.000 -0.029 0.000 0.910 129 F CB 0.749 39.740 39.000 -0.015 0.000 1.314 129 F HN 0.450 nan 8.300 nan 0.000 0.454 130 C N 1.985 121.349 119.300 0.106 0.000 2.351 130 C HA 0.634 5.097 4.460 0.005 0.000 0.326 130 C C -0.709 174.318 174.990 0.062 0.000 1.272 130 C CA -0.604 58.398 59.018 -0.026 0.000 1.650 130 C CB 0.560 28.235 27.740 -0.107 0.000 2.257 130 C HN 0.698 nan 8.230 nan 0.000 0.505 131 F N 2.695 122.570 119.950 -0.126 0.000 2.391 131 F HA 0.408 4.937 4.527 0.003 0.000 0.359 131 F C 1.063 176.648 175.800 -0.359 0.000 1.122 131 F CA -0.118 57.719 58.000 -0.272 0.000 1.120 131 F CB 0.799 39.633 39.000 -0.277 0.000 1.142 131 F HN 0.721 nan 8.300 nan 0.000 0.483 132 E N 4.413 123.974 120.200 -1.065 0.000 2.216 132 E HA 0.285 4.638 4.350 0.005 0.000 0.192 132 E C 1.328 177.430 176.600 -0.830 0.000 0.973 132 E CA 1.053 56.976 56.400 -0.794 0.000 0.851 132 E CB -0.059 29.189 29.700 -0.754 0.000 0.804 132 E HN 0.969 nan 8.360 nan 0.000 0.477 133 G N -0.194 107.698 108.800 -1.513 0.000 2.539 133 G HA2 -0.317 3.646 3.960 0.005 0.000 0.256 133 G HA3 -0.317 3.646 3.960 0.005 0.000 0.256 133 G C -0.340 174.297 174.900 -0.438 0.000 1.233 133 G CA -0.110 44.373 45.100 -1.027 0.000 0.936 133 G HN 0.183 nan 8.290 nan 0.000 0.571 134 F N 1.101 121.037 119.950 -0.023 0.000 2.504 134 F HA 0.509 5.040 4.527 0.007 0.000 0.369 134 F C 1.407 177.242 175.800 0.059 0.000 1.082 134 F CA -0.265 57.779 58.000 0.073 0.000 1.216 134 F CB 0.582 39.638 39.000 0.094 0.000 1.108 134 F HN 0.406 nan 8.300 nan 0.000 0.554 135 L N 5.720 127.104 121.223 0.268 0.000 2.483 135 L HA 0.152 4.495 4.340 0.005 0.000 0.276 135 L C -1.817 175.142 176.870 0.149 0.000 1.213 135 L CA -1.699 53.254 54.840 0.188 0.000 0.843 135 L CB -0.068 42.088 42.059 0.162 0.000 1.107 135 L HN 0.428 nan 8.230 nan 0.000 0.487 136 P HA 0.046 nan 4.420 nan 0.000 0.272 136 P C -0.146 177.177 177.300 0.040 0.000 1.230 136 P CA -0.464 62.672 63.100 0.060 0.000 0.788 136 P CB 0.521 32.245 31.700 0.041 0.000 0.949 137 Q N 0.707 120.519 119.800 0.020 0.000 2.020 137 Q HA -0.084 4.259 4.340 0.005 0.000 0.198 137 Q C 1.144 177.146 176.000 0.003 0.000 0.974 137 Q CA 1.553 57.361 55.803 0.007 0.000 0.829 137 Q CB -0.107 28.628 28.738 -0.005 0.000 0.894 137 Q HN 0.484 nan 8.270 nan 0.000 0.433 138 K N 0.578 120.981 120.400 0.004 0.000 3.959 138 K HA 0.150 4.473 4.320 0.005 0.000 0.251 138 K C 0.111 176.715 176.600 0.007 0.000 1.293 138 K CA -0.217 56.072 56.287 0.004 0.000 1.563 138 K CB -0.020 32.481 32.500 0.002 0.000 2.393 138 K HN 0.064 nan 8.250 nan 0.000 0.488 139 K N 1.210 121.614 120.400 0.007 0.000 2.569 139 K HA -0.064 4.259 4.320 0.005 0.000 0.280 139 K C 0.781 177.387 176.600 0.011 0.000 0.984 139 K CA 1.118 57.410 56.287 0.009 0.000 1.064 139 K CB -0.349 32.156 32.500 0.009 0.000 0.866 139 K HN 0.685 nan 8.250 nan 0.000 0.492 140 G N 2.064 110.871 108.800 0.011 0.000 2.196 140 G HA2 -0.402 3.561 3.960 0.005 0.000 0.268 140 G HA3 -0.402 3.561 3.960 0.005 0.000 0.268 140 G C 1.010 175.916 174.900 0.009 0.000 0.975 140 G CA 0.836 45.944 45.100 0.012 0.000 0.648 140 G HN 0.816 nan 8.290 nan 0.000 0.538 141 R N 0.102 120.604 120.500 0.003 0.000 2.066 141 R HA -0.049 4.294 4.340 0.005 0.000 0.232 141 R C 2.479 178.748 176.300 -0.051 0.000 1.131 141 R CA 1.928 58.022 56.100 -0.010 0.000 0.955 141 R CB -0.365 29.928 30.300 -0.012 0.000 0.851 141 R HN 0.591 nan 8.270 nan 0.000 0.432 142 Q N -0.438 119.335 119.800 -0.045 0.000 2.123 142 Q HA -0.107 4.236 4.340 0.005 0.000 0.199 142 Q C 1.583 177.559 176.000 -0.041 0.000 0.966 142 Q CA 1.819 57.583 55.803 -0.065 0.000 0.845 142 Q CB 0.097 28.854 28.738 0.031 0.000 0.907 142 Q HN 0.328 nan 8.270 nan 0.000 0.439 143 T N 1.080 115.630 114.554 -0.006 0.000 2.665 143 T HA -0.172 4.180 4.350 0.005 0.000 0.268 143 T C 1.744 176.445 174.700 0.002 0.000 1.035 143 T CA 1.353 63.458 62.100 0.009 0.000 1.151 143 T CB -0.089 68.787 68.868 0.013 0.000 0.862 143 T HN 0.265 nan 8.240 nan 0.000 0.438 144 R N 0.768 121.264 120.500 -0.006 0.000 2.066 144 R HA 0.089 4.432 4.340 0.005 0.000 0.232 144 R C 2.549 178.847 176.300 -0.004 0.000 1.131 144 R CA 0.966 57.073 56.100 0.012 0.000 0.955 144 R CB -1.168 29.154 30.300 0.037 0.000 0.851 144 R HN 0.411 nan 8.270 nan 0.000 0.432 145 L N 0.996 122.149 121.223 -0.117 0.000 2.046 145 L HA -0.179 4.163 4.340 0.005 0.000 0.208 145 L C 2.543 179.321 176.870 -0.152 0.000 1.077 145 L CA 1.507 56.167 54.840 -0.300 0.000 0.747 145 L CB -0.378 41.116 42.059 -0.941 0.000 0.896 145 L HN 0.137 nan 8.230 nan 0.000 0.432 146 K N -0.058 120.324 120.400 -0.030 0.000 2.026 146 K HA -0.132 4.191 4.320 0.005 0.000 0.208 146 K C 2.261 178.912 176.600 0.085 0.000 1.048 146 K CA 1.385 57.731 56.287 0.097 0.000 0.929 146 K CB -0.288 32.275 32.500 0.105 0.000 0.713 146 K HN 0.292 nan 8.250 nan 0.000 0.439 147 A N 1.505 124.362 122.820 0.062 0.000 1.902 147 A HA -0.123 4.200 4.320 0.005 0.000 0.217 147 A C 2.104 179.744 177.584 0.093 0.000 1.181 147 A CA 1.271 53.347 52.037 0.065 0.000 0.623 147 A CB -0.583 18.443 19.000 0.044 0.000 0.818 147 A HN 0.170 nan 8.150 nan 0.000 0.443 148 L N -0.898 120.401 121.223 0.127 0.000 2.291 148 L HA -0.066 4.277 4.340 0.005 0.000 0.214 148 L C 2.881 179.965 176.870 0.357 0.000 1.120 148 L CA 0.598 55.559 54.840 0.202 0.000 0.799 148 L CB -0.402 41.819 42.059 0.269 0.000 0.925 148 L HN 0.414 nan 8.230 nan 0.000 0.446 149 A N -0.299 122.720 122.820 0.331 0.000 2.019 149 A HA -0.152 4.171 4.320 0.005 0.000 0.219 149 A C 2.104 179.800 177.584 0.186 0.000 1.164 149 A CA 1.334 53.557 52.037 0.310 0.000 0.644 149 A CB -0.167 18.926 19.000 0.155 0.000 0.805 149 A HN 0.301 nan 8.150 nan 0.000 0.449 150 E N -0.153 120.125 120.200 0.130 0.000 2.447 150 E HA 0.028 4.381 4.350 0.005 0.000 0.195 150 E C 0.197 176.844 176.600 0.078 0.000 1.028 150 E CA 0.034 56.487 56.400 0.089 0.000 0.876 150 E CB -0.044 29.715 29.700 0.098 0.000 0.885 150 E HN 0.628 nan 8.360 nan 0.000 0.500 151 E N 0.513 120.754 120.200 0.067 0.000 2.366 151 E HA -0.044 4.309 4.350 0.005 0.000 0.266 151 E C 0.177 176.779 176.600 0.002 0.000 1.015 151 E CA 0.325 56.760 56.400 0.058 0.000 0.906 151 E CB 0.420 30.126 29.700 0.010 0.000 0.979 151 E HN 0.022 nan 8.360 nan 0.000 0.443 152 H N 2.742 121.808 119.070 -0.006 0.000 2.525 152 H HA 0.232 4.790 4.556 0.004 0.000 0.275 152 H C 0.149 175.468 175.328 -0.016 0.000 0.984 152 H CA 0.462 56.506 56.048 -0.007 0.000 1.264 152 H CB 0.346 30.108 29.762 -0.001 0.000 1.432 152 H HN 0.253 nan 8.280 nan 0.000 0.549 153 R N 0.688 121.240 120.500 0.085 0.000 2.490 153 R HA 0.173 4.516 4.340 0.005 0.000 0.278 153 R C 0.327 176.633 176.300 0.009 0.000 1.069 153 R CA -0.194 55.936 56.100 0.050 0.000 1.080 153 R CB 0.820 31.142 30.300 0.037 0.000 1.030 153 R HN 0.124 nan 8.270 nan 0.000 0.491 157 F N 3.577 123.309 119.950 -0.362 0.000 2.561 157 F HA 0.806 5.337 4.527 0.006 0.000 0.321 157 F C -0.562 175.028 175.800 -0.351 0.000 1.065 157 F CA -0.970 56.772 58.000 -0.431 0.000 0.934 157 F CB 1.627 40.545 39.000 -0.138 0.000 1.215 157 F HN 0.322 nan 8.300 nan 0.000 0.471 158 Y N 0.883 120.951 120.300 -0.387 0.000 2.361 158 Y HA 0.598 5.151 4.550 0.005 0.000 0.332 158 Y C -0.122 175.409 175.900 -0.616 0.000 1.101 158 Y CA -1.385 56.330 58.100 -0.643 0.000 1.137 158 Y CB 1.544 39.235 38.460 -1.281 0.000 1.207 158 Y HN 0.483 nan 8.280 nan 0.000 0.463 159 E N 0.561 120.672 120.200 -0.147 0.000 2.356 159 E HA 0.424 4.777 4.350 0.005 0.000 0.275 159 E C -0.954 175.759 176.600 0.189 0.000 0.904 159 E CA -0.729 55.714 56.400 0.072 0.000 0.757 159 E CB 1.664 31.337 29.700 -0.045 0.000 1.232 159 E HN 0.482 nan 8.360 nan 0.000 0.442 160 S N 3.925 119.802 115.700 0.295 0.000 2.585 160 S HA 0.289 4.761 4.470 0.005 0.000 0.273 160 S C -1.571 172.982 174.600 -0.079 0.000 1.339 160 S CA -0.581 57.680 58.200 0.101 0.000 1.028 160 S CB 0.877 64.115 63.200 0.063 0.000 0.906 160 S HN 0.505 nan 8.310 nan 0.000 0.528 161 P HA -0.124 nan 4.420 nan 0.000 0.216 161 P C 1.046 178.200 177.300 -0.244 0.000 1.153 161 P CA 1.397 64.330 63.100 -0.279 0.000 0.844 161 P CB -0.295 31.202 31.700 -0.339 0.000 0.787 162 H N -0.295 118.768 119.070 -0.011 0.000 2.456 162 H HA 0.032 4.591 4.556 0.005 0.000 0.296 162 H C 1.890 177.202 175.328 -0.026 0.000 1.079 162 H CA 0.978 57.019 56.048 -0.013 0.000 1.322 162 H CB -0.452 29.305 29.762 -0.009 0.000 1.388 162 H HN 0.200 nan 8.280 nan 0.000 0.538 163 R N 0.137 120.657 120.500 0.033 0.000 2.334 163 R HA 0.029 4.372 4.340 0.005 0.000 0.216 163 R C 1.895 178.146 176.300 -0.081 0.000 0.905 163 R CA -0.223 55.872 56.100 -0.007 0.000 1.064 163 R CB 0.171 30.474 30.300 0.005 0.000 1.046 163 R HN 0.055 nan 8.270 nan 0.000 0.508 164 L N 0.902 122.056 121.223 -0.115 0.000 2.012 164 L HA -0.172 4.171 4.340 0.005 0.000 0.210 164 L C 1.734 178.482 176.870 -0.204 0.000 1.073 164 L CA 1.805 56.522 54.840 -0.206 0.000 0.748 164 L CB -0.499 41.384 42.059 -0.294 0.000 0.891 164 L HN 0.217 nan 8.230 nan 0.000 0.431 165 L N -0.533 120.622 121.223 -0.113 0.000 2.056 165 L HA -0.240 4.103 4.340 0.005 0.000 0.207 165 L C 2.629 179.453 176.870 -0.077 0.000 1.078 165 L CA 1.846 56.654 54.840 -0.054 0.000 0.749 165 L CB -0.349 41.723 42.059 0.023 0.000 0.901 165 L HN 0.431 nan 8.230 nan 0.000 0.433 166 K N -0.853 119.498 120.400 -0.081 0.000 2.103 166 K HA -0.185 4.138 4.320 0.005 0.000 0.207 166 K C 1.813 178.313 176.600 -0.167 0.000 1.048 166 K CA 2.022 58.257 56.287 -0.087 0.000 0.930 166 K CB -0.012 32.449 32.500 -0.065 0.000 0.716 166 K HN 0.213 nan 8.250 nan 0.000 0.444 167 T N 1.303 115.690 114.554 -0.278 0.000 2.770 167 T HA -0.040 4.312 4.350 0.005 0.000 0.263 167 T C 1.654 175.917 174.700 -0.729 0.000 1.039 167 T CA 1.287 63.053 62.100 -0.557 0.000 1.142 167 T CB -0.107 68.380 68.868 -0.635 0.000 0.868 167 T HN 0.152 nan 8.240 nan 0.000 0.435 168 L N 0.837 121.783 121.223 -0.461 0.000 2.131 168 L HA -0.119 4.224 4.340 0.005 0.000 0.210 168 L C 2.806 179.648 176.870 -0.046 0.000 1.092 168 L CA 1.106 55.809 54.840 -0.228 0.000 0.759 168 L CB -1.077 40.937 42.059 -0.076 0.000 0.903 168 L HN 0.309 nan 8.230 nan 0.000 0.435 169 T N -1.307 113.212 114.554 -0.058 0.000 2.732 169 T HA -0.244 4.109 4.350 0.005 0.000 0.261 169 T C 1.868 176.594 174.700 0.043 0.000 1.040 169 T CA 1.175 63.281 62.100 0.010 0.000 1.145 169 T CB -0.154 68.713 68.868 -0.001 0.000 0.866 169 T HN 0.289 nan 8.240 nan 0.000 0.427 170 Q N -0.411 119.394 119.800 0.009 0.000 2.135 170 Q HA -0.129 4.214 4.340 0.005 0.000 0.204 170 Q C 1.924 178.078 176.000 0.257 0.000 0.981 170 Q CA 1.392 57.258 55.803 0.105 0.000 0.856 170 Q CB -0.184 28.571 28.738 0.027 0.000 0.902 170 Q HN 0.390 nan 8.270 nan 0.000 0.425 171 F N -0.106 119.861 119.950 0.029 0.000 2.171 171 F HA -0.117 4.413 4.527 0.006 0.000 0.300 171 F C 2.343 178.232 175.800 0.148 0.000 1.090 171 F CA 0.921 59.001 58.000 0.133 0.000 1.293 171 F CB -1.267 37.888 39.000 0.259 0.000 1.013 171 F HN 0.168 nan 8.300 nan 0.000 0.486 172 A N -0.472 122.522 122.820 0.290 0.000 1.933 172 A HA -0.200 4.123 4.320 0.005 0.000 0.218 172 A C 2.228 179.868 177.584 0.094 0.000 1.175 172 A CA 1.585 53.731 52.037 0.183 0.000 0.628 172 A CB -0.803 18.273 19.000 0.127 0.000 0.814 172 A HN 0.388 nan 8.150 nan 0.000 0.444 173 E N -1.453 118.789 120.200 0.069 0.000 2.038 173 E HA -0.220 4.133 4.350 0.005 0.000 0.195 173 E C 1.712 178.212 176.600 -0.167 0.000 1.000 173 E CA 1.743 58.116 56.400 -0.046 0.000 0.803 173 E CB -0.213 29.479 29.700 -0.012 0.000 0.750 173 E HN 0.776 nan 8.360 nan 0.000 0.448 174 Y N -1.785 118.355 120.300 -0.266 0.000 2.365 174 Y HA -0.046 4.506 4.550 0.004 0.000 0.293 174 Y C 1.539 177.128 175.900 -0.519 0.000 1.119 174 Y CA 0.699 58.501 58.100 -0.496 0.000 1.203 174 Y CB 0.286 38.257 38.460 -0.815 0.000 1.026 174 Y HN 0.084 nan 8.280 nan 0.000 0.549 175 F N -1.053 118.975 119.950 0.130 0.000 2.717 175 F HA 0.498 5.030 4.527 0.008 0.000 0.297 175 F C 1.110 176.926 175.800 0.027 0.000 1.113 175 F CA 0.182 58.205 58.000 0.039 0.000 1.319 175 F CB 0.108 39.096 39.000 -0.021 0.000 1.097 175 F HN -0.105 nan 8.300 nan 0.000 0.595 176 G N 0.335 109.231 108.800 0.160 0.000 2.784 176 G HA2 -0.103 3.860 3.960 0.005 0.000 0.686 176 G HA3 -0.103 3.860 3.960 0.005 0.000 0.686 176 G C 0.636 175.606 174.900 0.117 0.000 1.156 176 G CA -0.292 44.870 45.100 0.103 0.000 0.757 176 G HN 0.275 nan 8.290 nan 0.000 0.642 177 T N -1.776 112.826 114.554 0.081 0.000 2.962 177 T HA 0.014 4.367 4.350 0.005 0.000 0.270 177 T C 1.408 176.153 174.700 0.076 0.000 1.088 177 T CA 1.955 64.103 62.100 0.080 0.000 1.127 177 T CB 0.068 68.970 68.868 0.057 0.000 0.883 177 T HN 0.484 nan 8.240 nan 0.000 0.493 178 E N 0.635 120.874 120.200 0.064 0.000 2.489 178 E HA 0.202 4.555 4.350 0.005 0.000 0.193 178 E C 0.762 177.395 176.600 0.056 0.000 1.057 178 E CA -0.086 56.346 56.400 0.054 0.000 0.866 178 E CB -0.040 29.684 29.700 0.039 0.000 0.916 178 E HN 0.414 nan 8.360 nan 0.000 0.500 179 R N 2.106 122.651 120.500 0.075 0.000 2.570 179 R HA -0.028 4.315 4.340 0.005 0.000 0.277 179 R C 0.218 176.548 176.300 0.050 0.000 1.039 179 R CA 0.276 56.412 56.100 0.060 0.000 1.065 179 R CB 0.266 30.617 30.300 0.086 0.000 0.964 179 R HN -0.167 nan 8.270 nan 0.000 0.428 180 Q N 1.845 121.660 119.800 0.025 0.000 2.293 180 Q HA 0.535 4.878 4.340 0.005 0.000 0.251 180 Q C -0.820 175.194 176.000 0.023 0.000 0.930 180 Q CA 0.049 55.868 55.803 0.026 0.000 0.893 180 Q CB 1.865 30.611 28.738 0.015 0.000 1.215 180 Q HN 0.741 nan 8.270 nan 0.000 0.425 181 A N 1.354 124.199 122.820 0.043 0.000 2.602 181 A HA 0.775 5.098 4.320 0.005 0.000 0.290 181 A C -0.755 176.861 177.584 0.053 0.000 1.114 181 A CA -0.448 51.620 52.037 0.051 0.000 0.683 181 A CB 1.743 20.797 19.000 0.090 0.000 1.281 181 A HN 0.688 nan 8.150 nan 0.000 0.416 182 T N -1.916 112.670 114.554 0.053 0.000 2.907 182 T HA 0.726 5.079 4.350 0.005 0.000 0.292 182 T C -1.101 173.635 174.700 0.060 0.000 1.043 182 T CA -0.651 61.479 62.100 0.050 0.000 1.003 182 T CB 1.387 70.273 68.868 0.029 0.000 1.084 182 T HN 1.119 nan 8.240 nan 0.000 0.483 183 V N 2.217 122.168 119.914 0.062 0.000 2.487 183 V HA 0.624 4.747 4.120 0.005 0.000 0.298 183 V C -0.216 175.904 176.094 0.044 0.000 1.028 183 V CA -0.744 61.577 62.300 0.035 0.000 0.860 183 V CB 1.889 33.710 31.823 -0.003 0.000 0.991 183 V HN 1.100 nan 8.190 nan 0.000 0.427 184 S N 4.956 120.672 115.700 0.026 0.000 2.454 184 S HA 0.659 5.132 4.470 0.005 0.000 0.306 184 S C -0.387 174.215 174.600 0.002 0.000 1.100 184 S CA -0.793 57.421 58.200 0.024 0.000 1.087 184 S CB 1.239 64.458 63.200 0.032 0.000 1.019 184 S HN 0.661 nan 8.310 nan 0.000 0.480 185 R N 2.025 122.524 120.500 -0.003 0.000 2.451 185 R HA 0.243 4.586 4.340 0.005 0.000 0.307 185 R C -0.845 175.422 176.300 -0.056 0.000 0.965 185 R CA -0.611 55.471 56.100 -0.029 0.000 0.865 185 R CB 1.374 31.671 30.300 -0.005 0.000 1.174 185 R HN 0.575 nan 8.270 nan 0.000 0.455 186 E N 4.397 124.566 120.200 -0.052 0.000 2.159 186 E HA 0.001 4.354 4.350 0.005 0.000 0.272 186 E C 0.735 177.290 176.600 -0.075 0.000 1.138 186 E CA 0.222 56.589 56.400 -0.056 0.000 0.915 186 E CB 0.801 30.479 29.700 -0.036 0.000 1.028 186 E HN 0.576 nan 8.360 nan 0.000 0.423 187 I N 1.400 121.889 120.570 -0.134 0.000 3.030 187 I HA -0.121 4.052 4.170 0.005 0.000 0.270 187 I C 1.130 177.229 176.117 -0.031 0.000 1.211 187 I CA 0.407 61.631 61.300 -0.128 0.000 1.479 187 I CB 0.209 38.017 38.000 -0.319 0.000 1.105 187 I HN 0.380 nan 8.210 nan 0.000 0.447 188 S N -0.882 114.816 115.700 -0.003 0.000 2.669 188 S HA 0.210 4.683 4.470 0.005 0.000 0.266 188 S C 0.231 174.853 174.600 0.036 0.000 1.149 188 S CA -0.745 57.476 58.200 0.036 0.000 0.842 188 S CB 1.371 64.618 63.200 0.079 0.000 1.160 188 S HN -0.105 nan 8.310 nan 0.000 0.487 189 K N -0.168 120.254 120.400 0.037 0.000 2.148 189 K HA 0.259 4.582 4.320 0.005 0.000 0.204 189 K C 1.445 178.073 176.600 0.046 0.000 1.050 189 K CA 1.638 57.944 56.287 0.032 0.000 0.942 189 K CB -0.759 31.756 32.500 0.024 0.000 0.724 189 K HN 0.496 nan 8.250 nan 0.000 0.446 190 L N -0.152 121.111 121.223 0.068 0.000 2.509 190 L HA 0.170 4.513 4.340 0.005 0.000 0.222 190 L C 0.261 177.216 176.870 0.142 0.000 1.123 190 L CA 0.766 55.652 54.840 0.077 0.000 0.856 190 L CB -0.306 41.789 42.059 0.059 0.000 0.985 190 L HN 0.286 nan 8.230 nan 0.000 0.456 191 H N 0.323 119.400 119.070 0.012 0.000 2.877 191 H HA 0.436 4.995 4.556 0.005 0.000 0.347 191 H C -1.123 174.217 175.328 0.020 0.000 1.042 191 H CA -0.606 55.452 56.048 0.017 0.000 1.276 191 H CB 1.479 31.253 29.762 0.019 0.000 1.681 191 H HN 0.212 nan 8.280 nan 0.000 0.521 192 E N 4.319 124.551 120.200 0.053 0.000 2.413 192 E HA 0.348 4.701 4.350 0.005 0.000 0.277 192 E C -1.522 175.059 176.600 -0.031 0.000 0.958 192 E CA -1.038 55.311 56.400 -0.086 0.000 0.779 192 E CB 3.144 32.834 29.700 -0.016 0.000 1.278 192 E HN 0.724 nan 8.360 nan 0.000 0.456 193 E N 0.616 120.787 120.200 -0.048 0.000 2.408 193 E HA 0.576 4.929 4.350 0.005 0.000 0.275 193 E C -1.294 175.319 176.600 0.021 0.000 0.935 193 E CA -0.955 55.451 56.400 0.009 0.000 0.775 193 E CB 2.172 31.884 29.700 0.019 0.000 1.277 193 E HN 0.412 nan 8.360 nan 0.000 0.455 194 T N 0.983 115.551 114.554 0.022 0.000 2.824 194 T HA 0.499 4.852 4.350 0.005 0.000 0.282 194 T C -0.821 173.876 174.700 -0.006 0.000 0.993 194 T CA -0.687 61.424 62.100 0.018 0.000 0.967 194 T CB 1.449 70.324 68.868 0.012 0.000 0.960 194 T HN 0.351 nan 8.240 nan 0.000 0.441 195 V N 3.546 123.459 119.914 -0.001 0.000 2.487 195 V HA 0.586 4.709 4.120 0.005 0.000 0.298 195 V C -0.029 176.054 176.094 -0.017 0.000 1.028 195 V CA -0.902 61.351 62.300 -0.079 0.000 0.860 195 V CB 1.820 33.520 31.823 -0.206 0.000 0.991 195 V HN 0.718 nan 8.190 nan 0.000 0.427 196 R N 1.945 122.426 120.500 -0.032 0.000 2.740 196 R HA 0.872 5.215 4.340 0.005 0.000 0.282 196 R C 0.111 176.415 176.300 0.008 0.000 0.969 196 R CA -0.073 56.028 56.100 0.001 0.000 0.918 196 R CB 2.356 32.656 30.300 0.000 0.000 1.175 196 R HN 1.064 nan 8.270 nan 0.000 0.464 197 G N 0.234 109.051 108.800 0.027 0.000 2.350 197 G HA2 -0.063 3.900 3.960 0.005 0.000 0.282 197 G HA3 -0.063 3.900 3.960 0.005 0.000 0.282 197 G C -1.077 173.852 174.900 0.048 0.000 1.314 197 G CA -0.510 44.610 45.100 0.033 0.000 0.915 197 G HN 0.622 nan 8.290 nan 0.000 0.499 198 S N -0.459 115.272 115.700 0.052 0.000 2.593 198 S HA 0.415 4.888 4.470 0.005 0.000 0.269 198 S C 1.493 176.146 174.600 0.088 0.000 1.334 198 S CA -0.144 58.095 58.200 0.064 0.000 1.015 198 S CB 1.176 64.410 63.200 0.057 0.000 0.912 198 S HN 0.934 nan 8.310 nan 0.000 0.541 199 L N 1.647 122.934 121.223 0.108 0.000 2.081 199 L HA -0.076 4.267 4.340 0.005 0.000 0.212 199 L C 2.880 179.822 176.870 0.120 0.000 1.080 199 L CA 2.173 57.095 54.840 0.137 0.000 0.754 199 L CB -2.147 40.018 42.059 0.177 0.000 0.893 199 L HN 0.996 nan 8.230 nan 0.000 0.433 200 A N -0.987 121.891 122.820 0.096 0.000 1.933 200 A HA -0.214 4.109 4.320 0.005 0.000 0.218 200 A C 2.208 179.841 177.584 0.082 0.000 1.175 200 A CA 1.642 53.727 52.037 0.080 0.000 0.628 200 A CB -0.433 18.603 19.000 0.061 0.000 0.814 200 A HN 0.525 nan 8.150 nan 0.000 0.444 201 E N -0.792 119.456 120.200 0.080 0.000 2.208 201 E HA -0.087 4.265 4.350 0.005 0.000 0.193 201 E C 1.630 178.298 176.600 0.114 0.000 0.988 201 E CA 0.534 56.981 56.400 0.079 0.000 0.828 201 E CB -0.087 29.650 29.700 0.061 0.000 0.763 201 E HN 0.389 nan 8.360 nan 0.000 0.478 202 L N 0.403 121.712 121.223 0.143 0.000 2.095 202 L HA -0.062 4.281 4.340 0.005 0.000 0.204 202 L C 2.054 179.108 176.870 0.306 0.000 1.080 202 L CA 1.337 56.316 54.840 0.232 0.000 0.759 202 L CB -0.477 41.715 42.059 0.223 0.000 0.914 202 L HN 0.158 nan 8.230 nan 0.000 0.439 203 I N -0.878 119.814 120.570 0.203 0.000 2.226 203 I HA -0.240 3.933 4.170 0.005 0.000 0.245 203 I C 2.421 178.621 176.117 0.139 0.000 1.100 203 I CA 0.847 62.250 61.300 0.171 0.000 1.374 203 I CB -0.235 37.829 38.000 0.108 0.000 1.057 203 I HN 0.237 nan 8.210 nan 0.000 0.413 204 E N 0.098 120.359 120.200 0.101 0.000 2.118 204 E HA -0.296 4.057 4.350 0.005 0.000 0.195 204 E C 2.032 178.641 176.600 0.016 0.000 0.992 204 E CA 1.562 57.993 56.400 0.051 0.000 0.804 204 E CB -0.391 29.331 29.700 0.037 0.000 0.741 204 E HN 0.602 nan 8.360 nan 0.000 0.458 205 H N -1.138 117.893 119.070 -0.065 0.000 2.357 205 H HA -0.082 4.478 4.556 0.006 0.000 0.301 205 H C 1.285 176.395 175.328 -0.363 0.000 1.082 205 H CA 1.597 57.488 56.048 -0.262 0.000 1.342 205 H CB -0.088 29.422 29.762 -0.419 0.000 1.389 205 H HN 0.041 nan 8.280 nan 0.000 0.511 206 F N -0.713 119.313 119.950 0.126 0.000 2.765 206 F HA 0.123 4.653 4.527 0.004 0.000 0.302 206 F C 2.053 177.861 175.800 0.012 0.000 1.111 206 F CA 0.337 58.383 58.000 0.076 0.000 1.359 206 F CB 0.250 39.314 39.000 0.107 0.000 1.097 206 F HN 0.121 nan 8.300 nan 0.000 0.577 207 T N -0.415 114.201 114.554 0.103 0.000 2.851 207 T HA -0.030 4.323 4.350 0.005 0.000 0.262 207 T C 2.366 177.066 174.700 -0.000 0.000 1.043 207 T CA 1.064 63.196 62.100 0.054 0.000 1.140 207 T CB -0.307 68.582 68.868 0.036 0.000 0.872 207 T HN 0.250 nan 8.240 nan 0.000 0.446 208 A N 1.993 124.769 122.820 -0.073 0.000 1.836 208 A HA -0.051 4.272 4.320 0.005 0.000 0.215 208 A C 1.656 179.187 177.584 -0.088 0.000 1.214 208 A CA 1.810 53.777 52.037 -0.117 0.000 0.636 208 A CB -1.350 17.515 19.000 -0.226 0.000 0.847 208 A HN 0.565 nan 8.150 nan 0.000 0.451 209 T N -1.293 113.181 114.554 -0.134 0.000 2.882 209 T HA 0.496 4.848 4.350 0.005 0.000 0.287 209 T C -0.472 174.275 174.700 0.078 0.000 0.992 209 T CA -0.751 61.321 62.100 -0.047 0.000 1.076 209 T CB 1.306 70.118 68.868 -0.093 0.000 0.961 209 T HN 0.239 nan 8.240 nan 0.000 0.490 210 E N 3.483 123.734 120.200 0.084 0.000 2.328 210 E HA 0.224 4.577 4.350 0.005 0.000 0.265 210 E C -2.173 174.516 176.600 0.148 0.000 1.057 210 E CA -2.056 54.414 56.400 0.117 0.000 0.916 210 E CB 0.220 29.974 29.700 0.090 0.000 0.993 210 E HN 0.522 nan 8.360 nan 0.000 0.446 211 P HA 0.221 nan 4.420 nan 0.000 0.276 211 P C -0.240 177.073 177.300 0.021 0.000 1.243 211 P CA -0.005 63.159 63.100 0.107 0.000 0.768 211 P CB 0.761 32.447 31.700 -0.024 0.000 0.856 212 R N 1.663 122.176 120.500 0.022 0.000 2.892 212 R HA 0.733 5.076 4.340 0.005 0.000 0.265 212 R C 0.124 176.400 176.300 -0.040 0.000 1.025 212 R CA -0.075 56.017 56.100 -0.013 0.000 0.982 212 R CB 1.753 32.071 30.300 0.029 0.000 1.185 212 R HN 0.746 nan 8.270 nan 0.000 0.484 213 G N 1.084 109.850 108.800 -0.057 0.000 2.610 213 G HA2 -0.185 3.778 3.960 0.005 0.000 0.304 213 G HA3 -0.185 3.778 3.960 0.005 0.000 0.304 213 G C -1.284 173.576 174.900 -0.067 0.000 1.309 213 G CA -0.807 44.261 45.100 -0.053 0.000 0.906 213 G HN 0.529 nan 8.290 nan 0.000 0.521 214 E N -0.029 120.137 120.200 -0.057 0.000 2.175 214 E HA 0.531 4.884 4.350 0.005 0.000 0.278 214 E C 0.066 176.627 176.600 -0.066 0.000 0.969 214 E CA -0.653 55.711 56.400 -0.060 0.000 0.796 214 E CB 1.504 31.165 29.700 -0.065 0.000 1.104 214 E HN 0.430 nan 8.360 nan 0.000 0.395 215 I N 2.552 123.080 120.570 -0.069 0.000 2.441 215 I HA 0.383 4.556 4.170 0.005 0.000 0.295 215 I C -0.263 175.852 176.117 -0.003 0.000 0.994 215 I CA -0.987 60.277 61.300 -0.060 0.000 1.144 215 I CB 1.565 39.505 38.000 -0.100 0.000 1.314 215 I HN 0.227 nan 8.210 nan 0.000 0.445 216 V N 6.727 126.670 119.914 0.048 0.000 2.487 216 V HA 0.488 4.610 4.120 0.005 0.000 0.298 216 V C -0.062 176.089 176.094 0.096 0.000 1.028 216 V CA -0.508 61.879 62.300 0.145 0.000 0.860 216 V CB 2.395 34.355 31.823 0.229 0.000 0.991 216 V HN 0.475 nan 8.190 nan 0.000 0.427 217 I N 4.717 125.366 120.570 0.133 0.000 2.377 217 I HA 0.526 4.699 4.170 0.005 0.000 0.293 217 I C -0.536 175.693 176.117 0.187 0.000 0.987 217 I CA -0.808 60.590 61.300 0.162 0.000 1.185 217 I CB 1.902 40.033 38.000 0.219 0.000 1.341 217 I HN 0.248 nan 8.210 nan 0.000 0.455 218 V N 7.020 127.002 119.914 0.113 0.000 2.378 218 V HA 0.392 4.515 4.120 0.005 0.000 0.288 218 V C -0.493 175.631 176.094 0.050 0.000 1.016 218 V CA -0.594 61.733 62.300 0.046 0.000 0.840 218 V CB 1.758 33.579 31.823 -0.003 0.000 0.994 218 V HN 0.433 nan 8.190 nan 0.000 0.431 219 L N 5.287 126.525 121.223 0.025 0.000 2.325 219 L HA 0.871 5.213 4.340 0.005 0.000 0.281 219 L C 0.576 177.381 176.870 -0.108 0.000 1.004 219 L CA -0.122 54.695 54.840 -0.040 0.000 0.823 219 L CB 1.364 43.375 42.059 -0.079 0.000 1.236 219 L HN 0.755 nan 8.230 nan 0.000 0.415 220 A N 3.674 126.442 122.820 -0.088 0.000 2.561 220 A HA 0.450 4.773 4.320 0.005 0.000 0.234 220 A C 0.797 178.299 177.584 -0.135 0.000 1.055 220 A CA 0.546 52.535 52.037 -0.082 0.000 0.756 220 A CB -0.504 18.467 19.000 -0.048 0.000 0.986 220 A HN 1.005 nan 8.150 nan 0.000 0.505 221 G N 0.432 109.174 108.800 -0.097 0.000 2.621 221 G HA2 0.440 4.403 3.960 0.005 0.000 0.271 221 G HA3 0.440 4.403 3.960 0.005 0.000 0.271 221 G C 0.383 175.205 174.900 -0.131 0.000 1.236 221 G CA -0.890 44.141 45.100 -0.115 0.000 0.958 221 G HN 0.694 nan 8.290 nan 0.000 0.512 222 I N 0.482 120.927 120.570 -0.209 0.000 2.919 222 I HA -0.085 4.088 4.170 0.005 0.000 0.303 222 I C -0.048 175.939 176.117 -0.218 0.000 1.221 222 I CA 0.501 61.628 61.300 -0.289 0.000 1.444 222 I CB 0.809 38.443 38.000 -0.609 0.000 1.331 222 I HN 0.368 nan 8.210 nan 0.000 0.572 223 D N 7.073 127.405 120.400 -0.114 0.000 2.443 223 D HA 0.341 4.984 4.640 0.005 0.000 0.221 223 D C -0.602 175.698 176.300 -0.000 0.000 1.097 223 D CA -0.009 53.970 54.000 -0.034 0.000 0.865 223 D CB 0.297 41.090 40.800 -0.013 0.000 1.034 223 D HN 0.618 nan 8.370 nan 0.000 0.511 224 D N 0.000 120.435 120.400 0.058 0.000 6.856 224 D HA 0.000 4.643 4.640 0.005 0.000 0.175 224 D CA 0.000 54.057 54.000 0.094 0.000 0.868 224 D CB 0.000 40.849 40.800 0.081 0.000 0.688 224 D HN 0.000 nan 8.370 nan 0.000 0.683