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 3luq_1_C DATA FIRST_RESID 87 DATA SEQUENCE SDERLRLFTE HAPAALAXFD REXRYLAVSR RWREDYGLGD GDILGXSHYD DATA SEQUENCE IFPEIGEEWK SVHRRGLAGE VIRVEEDCFV RADGRTQWLR WEVRPWYEGE DATA SEQUENCE GRVGGVVIFT EDIT 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 87 S HA 0.000 nan 4.470 nan 0.000 0.327 87 S C 0.000 174.514 174.600 -0.144 0.000 1.055 87 S CA 0.000 58.140 58.200 -0.099 0.000 1.107 87 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 88 D N 1.007 121.334 120.400 -0.123 0.000 2.097 88 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 88 D C 1.602 177.757 176.300 -0.241 0.000 0.989 88 D CA 1.409 55.293 54.000 -0.193 0.000 0.827 88 D CB 0.042 40.761 40.800 -0.133 0.000 0.966 88 D HN 0.637 nan 8.370 nan 0.000 0.456 89 E N 0.159 120.246 120.200 -0.188 0.000 2.077 89 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 89 E C 2.269 178.727 176.600 -0.237 0.000 0.989 89 E CA 0.583 56.872 56.400 -0.185 0.000 0.800 89 E CB 0.074 29.691 29.700 -0.138 0.000 0.746 89 E HN 0.040 nan 8.360 nan 0.000 0.452 90 R N 0.441 120.764 120.500 -0.295 0.000 2.096 90 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 90 R C 2.405 178.363 176.300 -0.570 0.000 1.127 90 R CA 0.775 56.579 56.100 -0.493 0.000 0.968 90 R CB -0.182 29.786 30.300 -0.553 0.000 0.861 90 R HN 0.173 nan 8.270 nan 0.000 0.440 91 L N -0.130 120.870 121.223 -0.372 0.000 2.017 91 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 91 L C 2.650 179.404 176.870 -0.193 0.000 1.073 91 L CA 1.640 56.329 54.840 -0.252 0.000 0.745 91 L CB -0.515 41.387 42.059 -0.260 0.000 0.894 91 L HN 0.314 nan 8.230 nan 0.000 0.432 92 R N 0.171 120.523 120.500 -0.247 0.000 2.081 92 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 92 R C 2.353 178.600 176.300 -0.088 0.000 1.131 92 R CA 1.233 57.209 56.100 -0.207 0.000 0.960 92 R CB -0.131 30.037 30.300 -0.220 0.000 0.856 92 R HN 0.312 nan 8.270 nan 0.000 0.436 93 L N -0.648 120.533 121.223 -0.071 0.000 2.093 93 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 93 L C 2.283 179.294 176.870 0.235 0.000 1.085 93 L CA 1.280 56.154 54.840 0.058 0.000 0.755 93 L CB -0.443 41.587 42.059 -0.047 0.000 0.904 93 L HN 0.243 nan 8.230 nan 0.000 0.435 94 F N -0.006 119.925 119.950 -0.032 0.000 2.171 94 F HA -0.277 4.249 4.527 -0.001 0.000 0.300 94 F C 2.967 178.775 175.800 0.014 0.000 1.090 94 F CA 1.331 59.322 58.000 -0.016 0.000 1.293 94 F CB -0.212 38.761 39.000 -0.046 0.000 1.013 94 F HN 0.230 nan 8.300 nan 0.000 0.486 95 T N -1.132 113.520 114.554 0.165 0.000 2.821 95 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 95 T C 1.665 176.394 174.700 0.048 0.000 1.046 95 T CA 1.330 63.463 62.100 0.056 0.000 1.139 95 T CB -0.253 68.582 68.868 -0.054 0.000 0.871 95 T HN 0.203 nan 8.240 nan 0.000 0.454 96 E N 0.231 120.465 120.200 0.057 0.000 2.110 96 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 96 E C 1.824 178.424 176.600 -0.001 0.000 0.988 96 E CA 1.244 57.650 56.400 0.010 0.000 0.804 96 E CB -0.286 29.416 29.700 0.004 0.000 0.745 96 E HN 0.722 nan 8.360 nan 0.000 0.458 97 H N -0.260 118.834 119.070 0.040 0.000 2.539 97 H HA 0.260 4.815 4.556 -0.002 0.000 0.269 97 H C 0.239 175.579 175.328 0.019 0.000 0.980 97 H CA 0.272 56.342 56.048 0.037 0.000 1.152 97 H CB 0.290 30.088 29.762 0.060 0.000 1.407 97 H HN 0.049 nan 8.280 nan 0.000 0.564 98 A N 1.462 124.351 122.820 0.114 0.000 2.498 98 A HA 0.100 4.419 4.320 -0.001 0.000 0.239 98 A C -0.922 176.705 177.584 0.072 0.000 1.068 98 A CA -0.989 51.090 52.037 0.070 0.000 0.766 98 A CB 0.318 19.363 19.000 0.074 0.000 1.003 98 A HN 0.193 nan 8.150 nan 0.000 0.497 99 P HA -0.021 nan 4.420 nan 0.000 0.218 99 P C 0.714 178.073 177.300 0.099 0.000 1.149 99 P CA 1.827 64.961 63.100 0.057 0.000 0.817 99 P CB 0.105 31.820 31.700 0.026 0.000 0.785 100 A N -0.175 122.729 122.820 0.140 0.000 2.580 100 A HA 0.702 5.021 4.320 -0.001 0.000 0.275 100 A C -0.276 177.492 177.584 0.307 0.000 1.321 100 A CA -0.227 51.957 52.037 0.246 0.000 0.924 100 A CB 0.042 19.256 19.000 0.356 0.000 1.512 100 A HN 0.072 nan 8.150 nan 0.000 0.492 101 A N 0.099 123.171 122.820 0.419 0.000 2.279 101 A HA 0.613 4.932 4.320 -0.001 0.000 0.306 101 A C -0.611 177.391 177.584 0.698 0.000 1.300 101 A CA -0.108 52.222 52.037 0.489 0.000 0.925 101 A CB -0.410 18.808 19.000 0.364 0.000 1.152 101 A HN 0.631 nan 8.150 nan 0.000 0.544 102 L N 1.775 123.330 121.223 0.554 0.000 2.401 102 L HA 0.825 5.164 4.340 -0.001 0.000 0.266 102 L C 0.131 176.880 176.870 -0.201 0.000 0.991 102 L CA -0.449 54.572 54.840 0.301 0.000 0.818 102 L CB 2.219 44.375 42.059 0.162 0.000 1.321 102 L HN 0.837 nan 8.230 nan 0.000 0.413 106 D N 0.112 120.666 120.400 0.258 0.000 2.507 106 D HA 0.354 4.993 4.640 -0.001 0.000 0.280 106 D C 0.863 177.175 176.300 0.021 0.000 1.219 106 D CA -0.355 53.752 54.000 0.177 0.000 1.085 106 D CB 0.544 41.427 40.800 0.139 0.000 1.134 106 D HN 0.512 nan 8.370 nan 0.000 0.583 107 R N -0.910 119.565 120.500 -0.042 0.000 2.189 107 R HA 0.019 4.359 4.340 -0.001 0.000 0.223 107 R C 0.395 176.664 176.300 -0.052 0.000 1.092 107 R CA 0.754 56.808 56.100 -0.077 0.000 0.989 107 R CB 0.001 30.251 30.300 -0.082 0.000 0.876 107 R HN 0.489 nan 8.270 nan 0.000 0.457 111 Y N 3.923 124.257 120.300 0.058 0.000 2.637 111 Y HA 0.004 4.553 4.550 -0.001 0.000 0.350 111 Y C 1.210 176.980 175.900 -0.217 0.000 1.069 111 Y CA -0.059 57.896 58.100 -0.242 0.000 1.397 111 Y CB 0.559 38.888 38.460 -0.220 0.000 1.163 111 Y HN 0.496 nan 8.280 nan 0.000 0.527 112 L N 3.139 124.255 121.223 -0.178 0.000 2.056 112 L HA 0.060 4.400 4.340 -0.001 0.000 0.207 112 L C 1.024 177.772 176.870 -0.202 0.000 1.078 112 L CA 1.068 55.808 54.840 -0.167 0.000 0.749 112 L CB -0.783 41.159 42.059 -0.195 0.000 0.901 112 L HN 0.673 nan 8.230 nan 0.000 0.433 113 A N -1.865 120.781 122.820 -0.290 0.000 2.605 113 A HA 0.674 4.994 4.320 -0.001 0.000 0.294 113 A C -1.479 175.921 177.584 -0.306 0.000 1.062 113 A CA -0.401 51.489 52.037 -0.246 0.000 0.682 113 A CB 1.374 20.239 19.000 -0.225 0.000 1.278 113 A HN -0.105 nan 8.150 nan 0.000 0.410 114 V N -0.120 119.656 119.914 -0.229 0.000 2.841 114 V HA 0.827 4.946 4.120 -0.001 0.000 0.310 114 V C 0.336 176.370 176.094 -0.099 0.000 1.090 114 V CA -0.310 61.846 62.300 -0.239 0.000 0.930 114 V CB 1.212 32.912 31.823 -0.204 0.000 1.014 114 V HN 1.510 nan 8.190 nan 0.000 0.425 115 S N 2.673 118.366 115.700 -0.011 0.000 2.617 115 S HA 0.600 5.069 4.470 -0.001 0.000 0.269 115 S C 1.404 176.074 174.600 0.117 0.000 1.292 115 S CA 0.276 58.520 58.200 0.074 0.000 1.010 115 S CB 1.550 64.846 63.200 0.160 0.000 0.944 115 S HN 1.511 nan 8.310 nan 0.000 0.536 116 R N 1.010 121.555 120.500 0.076 0.000 2.096 116 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 116 R C 2.776 179.156 176.300 0.133 0.000 1.127 116 R CA 2.276 58.422 56.100 0.077 0.000 0.968 116 R CB -2.253 28.065 30.300 0.029 0.000 0.861 116 R HN 0.980 nan 8.270 nan 0.000 0.440 117 R N -0.340 120.255 120.500 0.160 0.000 2.120 117 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 117 R C 2.182 178.632 176.300 0.250 0.000 1.123 117 R CA 1.601 57.806 56.100 0.174 0.000 0.975 117 R CB -1.578 28.823 30.300 0.169 0.000 0.866 117 R HN 0.853 nan 8.270 nan 0.000 0.446 118 W N 1.664 123.047 121.300 0.139 0.000 2.358 118 W HA -0.161 4.498 4.660 -0.001 0.000 0.303 118 W C 1.917 178.575 176.519 0.232 0.000 1.208 118 W CA 1.769 59.238 57.345 0.207 0.000 1.274 118 W CB -0.204 29.314 29.460 0.097 0.000 1.138 118 W HN 0.366 nan 8.180 nan 0.000 0.515 119 R N 0.195 120.946 120.500 0.418 0.000 2.081 119 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 119 R C 2.105 178.523 176.300 0.196 0.000 1.131 119 R CA 1.881 58.151 56.100 0.282 0.000 0.960 119 R CB -0.684 29.704 30.300 0.147 0.000 0.856 119 R HN 0.257 nan 8.270 nan 0.000 0.436 120 E N 0.732 121.019 120.200 0.145 0.000 2.051 120 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 120 E C 1.533 178.164 176.600 0.051 0.000 0.991 120 E CA 1.274 57.724 56.400 0.084 0.000 0.799 120 E CB -0.061 29.677 29.700 0.063 0.000 0.748 120 E HN 0.256 nan 8.360 nan 0.000 0.449 121 D N -0.387 120.038 120.400 0.042 0.000 2.178 121 D HA -0.127 4.512 4.640 -0.001 0.000 0.201 121 D C 0.786 176.934 176.300 -0.254 0.000 0.980 121 D CA 1.048 54.979 54.000 -0.115 0.000 0.842 121 D CB 0.018 40.724 40.800 -0.157 0.000 0.948 121 D HN 0.236 nan 8.370 nan 0.000 0.472 122 Y N -0.653 119.570 120.300 -0.130 0.000 2.524 122 Y HA 0.336 4.885 4.550 -0.001 0.000 0.266 122 Y C 1.473 177.453 175.900 0.133 0.000 1.180 122 Y CA -0.120 57.964 58.100 -0.026 0.000 1.244 122 Y CB 0.499 38.960 38.460 0.002 0.000 1.125 122 Y HN -0.078 nan 8.280 nan 0.000 0.524 123 G N 0.874 109.771 108.800 0.161 0.000 2.323 123 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.292 123 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.292 123 G C 0.559 175.540 174.900 0.135 0.000 1.040 123 G CA 0.382 45.555 45.100 0.122 0.000 0.942 123 G HN 0.336 nan 8.290 nan 0.000 0.506 124 L N -0.071 121.245 121.223 0.155 0.000 2.567 124 L HA 0.498 4.837 4.340 -0.001 0.000 0.225 124 L C 1.874 178.766 176.870 0.036 0.000 1.119 124 L CA 1.736 56.639 54.840 0.106 0.000 0.871 124 L CB -0.611 41.535 42.059 0.146 0.000 1.036 124 L HN 1.570 nan 8.230 nan 0.000 0.459 125 G N -0.488 108.335 108.800 0.037 0.000 2.760 125 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.246 125 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.246 125 G C 0.056 174.958 174.900 0.004 0.000 1.359 125 G CA -0.073 45.035 45.100 0.013 0.000 0.861 125 G HN 0.157 nan 8.290 nan 0.000 0.541 126 D N 0.559 120.955 120.400 -0.006 0.000 2.440 126 D HA 0.292 4.931 4.640 -0.001 0.000 0.216 126 D C 1.478 177.763 176.300 -0.025 0.000 1.150 126 D CA 0.703 54.695 54.000 -0.014 0.000 0.832 126 D CB 0.504 41.299 40.800 -0.009 0.000 0.992 126 D HN 0.712 nan 8.370 nan 0.000 0.502 127 G N 0.401 109.185 108.800 -0.028 0.000 2.621 127 G HA2 0.053 4.013 3.960 -0.001 0.000 0.271 127 G HA3 0.053 4.013 3.960 -0.001 0.000 0.271 127 G C -0.307 174.565 174.900 -0.045 0.000 1.236 127 G CA -0.231 44.850 45.100 -0.032 0.000 0.958 127 G HN -0.096 nan 8.290 nan 0.000 0.512 128 D N -0.574 119.801 120.400 -0.042 0.000 2.339 128 D HA 0.235 4.874 4.640 -0.001 0.000 0.241 128 D C 1.266 177.532 176.300 -0.057 0.000 1.183 128 D CA -0.367 53.604 54.000 -0.049 0.000 0.859 128 D CB 0.646 41.425 40.800 -0.035 0.000 1.067 128 D HN 0.287 nan 8.370 nan 0.000 0.484 129 I N 0.673 121.188 120.570 -0.091 0.000 4.018 129 I HA 0.298 4.467 4.170 -0.001 0.000 0.337 129 I C -0.281 175.798 176.117 -0.064 0.000 1.327 129 I CA -0.436 60.799 61.300 -0.109 0.000 1.100 129 I CB 0.149 38.008 38.000 -0.235 0.000 1.025 129 I HN 0.073 nan 8.210 nan 0.000 0.396 130 L N 3.417 124.612 121.223 -0.046 0.000 2.455 130 L HA 0.577 4.916 4.340 -0.001 0.000 0.272 130 L C 1.019 177.909 176.870 0.034 0.000 1.174 130 L CA 1.448 56.286 54.840 -0.004 0.000 0.869 130 L CB -0.138 41.903 42.059 -0.031 0.000 1.130 130 L HN 0.581 nan 8.230 nan 0.000 0.474 134 H N 3.913 123.022 119.070 0.064 0.000 2.387 134 H HA 0.043 4.599 4.556 -0.001 0.000 0.299 134 H C 1.308 176.836 175.328 0.332 0.000 1.090 134 H CA 2.621 58.794 56.048 0.209 0.000 1.332 134 H CB -0.170 29.496 29.762 -0.160 0.000 1.386 134 H HN 0.768 nan 8.280 nan 0.000 0.516 135 Y N -0.209 120.187 120.300 0.159 0.000 2.242 135 Y HA -0.181 4.369 4.550 -0.001 0.000 0.291 135 Y C 2.097 178.028 175.900 0.051 0.000 1.137 135 Y CA 0.165 58.321 58.100 0.093 0.000 1.181 135 Y CB 0.169 38.687 38.460 0.097 0.000 0.989 135 Y HN 0.299 nan 8.280 nan 0.000 0.527 136 D N 0.608 121.122 120.400 0.190 0.000 2.117 136 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 136 D C 2.058 178.365 176.300 0.011 0.000 0.982 136 D CA 1.211 55.265 54.000 0.090 0.000 0.828 136 D CB -0.312 40.530 40.800 0.070 0.000 0.967 136 D HN 0.370 nan 8.370 nan 0.000 0.464 137 I N -0.475 120.071 120.570 -0.041 0.000 2.252 137 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 137 I C 0.253 176.045 176.117 -0.542 0.000 1.102 137 I CA 0.809 61.934 61.300 -0.292 0.000 1.385 137 I CB -0.067 37.724 38.000 -0.349 0.000 1.064 137 I HN -0.168 nan 8.210 nan 0.000 0.414 138 F N 1.619 121.551 119.950 -0.030 0.000 2.403 138 F HA 0.346 4.873 4.527 -0.001 0.000 0.355 138 F C -2.027 173.771 175.800 -0.002 0.000 1.119 138 F CA -2.219 55.755 58.000 -0.044 0.000 1.007 138 F CB 0.911 39.834 39.000 -0.128 0.000 1.194 138 F HN -0.160 nan 8.300 nan 0.000 0.443 139 P HA 0.156 nan 4.420 nan 0.000 0.280 139 P C -0.258 177.068 177.300 0.043 0.000 1.431 139 P CA 0.134 63.277 63.100 0.072 0.000 1.058 139 P CB 0.499 32.226 31.700 0.046 0.000 1.521 140 E N -0.896 119.344 120.200 0.068 0.000 2.685 140 E HA 0.219 4.568 4.350 -0.001 0.000 0.208 140 E C 1.446 178.066 176.600 0.034 0.000 0.996 140 E CA -0.337 56.086 56.400 0.039 0.000 1.054 140 E CB -0.606 29.123 29.700 0.048 0.000 1.075 140 E HN 0.088 nan 8.360 nan 0.000 0.460 141 I N 1.328 121.914 120.570 0.025 0.000 2.179 141 I HA -0.020 4.149 4.170 -0.001 0.000 0.242 141 I C 1.083 177.275 176.117 0.125 0.000 1.088 141 I CA 1.510 62.842 61.300 0.052 0.000 1.357 141 I CB -0.846 37.167 38.000 0.021 0.000 1.051 141 I HN 0.373 nan 8.210 nan 0.000 0.409 142 G N 1.305 110.121 108.800 0.027 0.000 2.911 142 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 142 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 142 G C 0.165 175.022 174.900 -0.072 0.000 1.136 142 G CA -0.559 44.534 45.100 -0.012 0.000 0.764 142 G HN 0.275 nan 8.290 nan 0.000 0.626 143 E N 0.730 120.860 120.200 -0.118 0.000 2.478 143 E HA -0.069 4.280 4.350 -0.001 0.000 0.198 143 E C 2.039 178.525 176.600 -0.190 0.000 1.046 143 E CA 1.319 57.636 56.400 -0.139 0.000 0.870 143 E CB 0.214 29.848 29.700 -0.110 0.000 0.818 143 E HN 0.739 nan 8.360 nan 0.000 0.527 144 E N -0.147 119.886 120.200 -0.279 0.000 2.077 144 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 144 E C 1.632 177.897 176.600 -0.558 0.000 0.989 144 E CA 1.272 57.405 56.400 -0.445 0.000 0.800 144 E CB -0.438 28.890 29.700 -0.620 0.000 0.746 144 E HN 0.378 nan 8.360 nan 0.000 0.452 145 W N 1.564 122.696 121.300 -0.281 0.000 2.388 145 W HA -0.034 4.625 4.660 -0.001 0.000 0.294 145 W C 2.042 178.180 176.519 -0.636 0.000 1.212 145 W CA 0.526 57.583 57.345 -0.480 0.000 1.271 145 W CB -0.074 29.100 29.460 -0.476 0.000 1.126 145 W HN -0.041 nan 8.180 nan 0.000 0.535 146 K N 0.332 120.603 120.400 -0.214 0.000 2.097 146 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 146 K C 2.533 179.099 176.600 -0.058 0.000 1.049 146 K CA 1.606 57.814 56.287 -0.132 0.000 0.933 146 K CB -0.696 31.726 32.500 -0.129 0.000 0.717 146 K HN 0.251 nan 8.250 nan 0.000 0.442 147 S N 1.190 116.834 115.700 -0.094 0.000 2.368 147 S HA -0.097 4.372 4.470 -0.001 0.000 0.225 147 S C 2.248 176.852 174.600 0.006 0.000 1.030 147 S CA 1.517 59.691 58.200 -0.045 0.000 0.999 147 S CB -0.550 62.604 63.200 -0.077 0.000 0.844 147 S HN -0.009 nan 8.310 nan 0.000 0.459 148 V N 1.584 121.491 119.914 -0.012 0.000 2.343 148 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 148 V C 2.149 178.382 176.094 0.231 0.000 1.051 148 V CA 1.943 64.313 62.300 0.117 0.000 1.036 148 V CB -1.155 30.759 31.823 0.152 0.000 0.654 148 V HN 0.733 nan 8.190 nan 0.000 0.451 149 H N -0.318 118.833 119.070 0.135 0.000 2.387 149 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 149 H C 2.643 178.007 175.328 0.060 0.000 1.090 149 H CA 1.291 57.395 56.048 0.094 0.000 1.332 149 H CB 0.024 29.850 29.762 0.106 0.000 1.386 149 H HN 0.306 nan 8.280 nan 0.000 0.516 150 R N 0.713 121.322 120.500 0.182 0.000 2.081 150 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 150 R C 2.445 178.791 176.300 0.076 0.000 1.131 150 R CA 0.950 57.110 56.100 0.100 0.000 0.960 150 R CB -0.088 30.253 30.300 0.069 0.000 0.856 150 R HN 0.305 nan 8.270 nan 0.000 0.436 151 R N -0.409 120.145 120.500 0.090 0.000 2.096 151 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 151 R C 2.369 178.718 176.300 0.081 0.000 1.127 151 R CA 1.337 57.485 56.100 0.080 0.000 0.968 151 R CB -0.438 29.918 30.300 0.093 0.000 0.861 151 R HN 0.321 nan 8.270 nan 0.000 0.440 152 G N 0.735 109.600 108.800 0.108 0.000 2.422 152 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 152 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 152 G C 1.327 176.228 174.900 0.001 0.000 1.146 152 G CA 0.363 45.514 45.100 0.084 0.000 0.769 152 G HN 0.170 nan 8.290 nan 0.000 0.547 153 L N 0.588 121.804 121.223 -0.013 0.000 2.456 153 L HA 0.112 4.451 4.340 -0.001 0.000 0.224 153 L C 2.598 179.418 176.870 -0.084 0.000 1.148 153 L CA 0.530 55.319 54.840 -0.084 0.000 0.825 153 L CB 0.061 42.087 42.059 -0.055 0.000 0.937 153 L HN 0.303 nan 8.230 nan 0.000 0.450 154 A N -0.919 121.883 122.820 -0.030 0.000 2.460 154 A HA 0.474 4.793 4.320 -0.001 0.000 0.258 154 A C 1.486 179.076 177.584 0.010 0.000 1.300 154 A CA 0.445 52.475 52.037 -0.011 0.000 0.913 154 A CB -0.145 18.862 19.000 0.011 0.000 1.031 154 A HN 0.418 nan 8.150 nan 0.000 0.512 155 G N -0.534 108.260 108.800 -0.010 0.000 2.157 155 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 155 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 155 G C 0.013 174.965 174.900 0.087 0.000 0.979 155 G CA 0.334 45.469 45.100 0.058 0.000 0.650 155 G HN 0.695 nan 8.290 nan 0.000 0.529 156 E N 0.199 120.441 120.200 0.069 0.000 2.313 156 E HA 0.489 4.838 4.350 -0.001 0.000 0.276 156 E C 0.056 176.718 176.600 0.103 0.000 1.031 156 E CA -0.592 55.859 56.400 0.085 0.000 0.857 156 E CB 1.098 30.847 29.700 0.082 0.000 1.040 156 E HN 0.091 nan 8.360 nan 0.000 0.408 157 V N 6.414 126.391 119.914 0.106 0.000 2.383 157 V HA 0.296 4.415 4.120 -0.001 0.000 0.275 157 V C -0.055 176.107 176.094 0.114 0.000 1.036 157 V CA -0.363 62.008 62.300 0.118 0.000 0.889 157 V CB 0.846 32.731 31.823 0.104 0.000 0.985 157 V HN 0.537 nan 8.190 nan 0.000 0.459 158 I N 5.780 126.441 120.570 0.152 0.000 2.410 158 I HA 0.584 4.754 4.170 -0.001 0.000 0.286 158 I C -0.033 176.109 176.117 0.042 0.000 1.009 158 I CA -0.368 61.012 61.300 0.132 0.000 1.111 158 I CB 1.493 39.644 38.000 0.252 0.000 1.262 158 I HN 0.484 nan 8.210 nan 0.000 0.443 159 R N 5.436 125.878 120.500 -0.097 0.000 2.513 159 R HA 0.783 5.123 4.340 -0.001 0.000 0.301 159 R C -1.851 174.209 176.300 -0.401 0.000 0.968 159 R CA -0.569 55.400 56.100 -0.218 0.000 0.872 159 R CB 2.070 32.330 30.300 -0.067 0.000 1.177 159 R HN 0.453 nan 8.270 nan 0.000 0.444 160 V N 3.679 123.150 119.914 -0.738 0.000 2.443 160 V HA 0.277 4.397 4.120 -0.001 0.000 0.293 160 V C 1.097 176.977 176.094 -0.356 0.000 1.021 160 V CA -0.059 61.891 62.300 -0.583 0.000 0.848 160 V CB 1.156 32.502 31.823 -0.796 0.000 0.998 160 V HN 1.048 nan 8.190 nan 0.000 0.424 161 E N 3.511 123.625 120.200 -0.144 0.000 2.047 161 E HA 0.065 4.415 4.350 -0.001 0.000 0.191 161 E C 0.915 177.530 176.600 0.025 0.000 0.987 161 E CA 1.537 57.913 56.400 -0.040 0.000 0.799 161 E CB -0.070 29.623 29.700 -0.011 0.000 0.752 161 E HN 1.034 nan 8.360 nan 0.000 0.449 162 E N 0.824 121.059 120.200 0.059 0.000 2.244 162 E HA 0.542 4.891 4.350 -0.001 0.000 0.260 162 E C -1.447 175.277 176.600 0.208 0.000 0.884 162 E CA -0.309 56.190 56.400 0.165 0.000 0.777 162 E CB 1.336 31.136 29.700 0.168 0.000 1.197 162 E HN 0.280 nan 8.360 nan 0.000 0.416 163 D N 0.339 120.902 120.400 0.272 0.000 2.419 163 D HA 0.636 5.276 4.640 -0.001 0.000 0.234 163 D C -1.287 175.120 176.300 0.177 0.000 1.014 163 D CA -0.745 53.413 54.000 0.264 0.000 0.919 163 D CB 2.036 43.110 40.800 0.456 0.000 1.366 163 D HN 0.550 nan 8.370 nan 0.000 0.490 164 C N 2.180 121.495 119.300 0.025 0.000 2.441 164 C HA 0.916 5.375 4.460 -0.001 0.000 0.318 164 C C -0.202 174.681 174.990 -0.179 0.000 1.222 164 C CA -0.242 58.612 59.018 -0.272 0.000 1.474 164 C CB -0.474 26.987 27.740 -0.466 0.000 2.125 164 C HN 0.431 nan 8.230 nan 0.000 0.479 165 F N 3.934 123.748 119.950 -0.225 0.000 2.577 165 F HA 0.871 5.397 4.527 -0.001 0.000 0.318 165 F C -0.814 174.868 175.800 -0.198 0.000 1.065 165 F CA -0.838 57.082 58.000 -0.134 0.000 0.929 165 F CB 0.968 39.941 39.000 -0.044 0.000 1.237 165 F HN 0.492 nan 8.300 nan 0.000 0.468 166 V N 2.789 122.620 119.914 -0.138 0.000 2.384 166 V HA 0.677 4.796 4.120 -0.001 0.000 0.287 166 V C 0.456 176.498 176.094 -0.086 0.000 1.020 166 V CA -0.861 61.361 62.300 -0.130 0.000 0.850 166 V CB 0.691 32.449 31.823 -0.108 0.000 0.987 166 V HN 1.432 nan 8.190 nan 0.000 0.436 167 R N 2.984 123.434 120.500 -0.083 0.000 2.707 167 R HA 0.641 4.981 4.340 -0.001 0.000 0.270 167 R C 1.469 177.740 176.300 -0.047 0.000 1.083 167 R CA 0.295 56.358 56.100 -0.063 0.000 1.182 167 R CB -0.099 30.164 30.300 -0.062 0.000 1.084 167 R HN 1.193 nan 8.270 nan 0.000 0.528 168 A N -0.026 122.770 122.820 -0.040 0.000 2.125 168 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 168 A C 1.850 179.418 177.584 -0.027 0.000 1.156 168 A CA 1.665 53.685 52.037 -0.029 0.000 0.671 168 A CB -0.317 18.669 19.000 -0.024 0.000 0.794 168 A HN 0.913 nan 8.150 nan 0.000 0.459 169 D N -0.668 119.714 120.400 -0.031 0.000 2.144 169 D HA -0.046 4.593 4.640 -0.001 0.000 0.199 169 D C 1.586 177.872 176.300 -0.022 0.000 0.984 169 D CA 1.943 55.928 54.000 -0.025 0.000 0.834 169 D CB -0.216 40.567 40.800 -0.028 0.000 0.955 169 D HN 0.626 nan 8.370 nan 0.000 0.465 170 G N -1.234 107.549 108.800 -0.029 0.000 2.175 170 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.244 170 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.244 170 G C 0.536 175.419 174.900 -0.028 0.000 0.982 170 G CA 0.753 45.837 45.100 -0.027 0.000 0.641 170 G HN 0.742 nan 8.290 nan 0.000 0.527 171 R N 0.153 120.635 120.500 -0.031 0.000 2.514 171 R HA 0.890 5.229 4.340 -0.001 0.000 0.301 171 R C 0.375 176.638 176.300 -0.062 0.000 0.962 171 R CA 0.638 56.723 56.100 -0.024 0.000 0.882 171 R CB 0.875 31.174 30.300 -0.002 0.000 1.143 171 R HN 1.411 nan 8.270 nan 0.000 0.452 172 T N 0.154 114.652 114.554 -0.092 0.000 2.832 172 T HA 0.314 4.663 4.350 -0.001 0.000 0.296 172 T C -0.050 174.509 174.700 -0.234 0.000 0.968 172 T CA -0.187 61.763 62.100 -0.250 0.000 1.107 172 T CB 0.598 69.220 68.868 -0.410 0.000 0.916 172 T HN 0.669 nan 8.240 nan 0.000 0.517 173 Q N 4.120 123.755 119.800 -0.274 0.000 2.342 173 Q HA 0.374 4.713 4.340 -0.001 0.000 0.267 173 Q C -1.381 174.529 176.000 -0.150 0.000 1.038 173 Q CA -0.955 54.793 55.803 -0.093 0.000 0.832 173 Q CB 1.280 29.983 28.738 -0.057 0.000 1.323 173 Q HN 0.742 nan 8.270 nan 0.000 0.448 174 W N 4.521 125.837 121.300 0.026 0.000 2.573 174 W HA 0.512 5.171 4.660 -0.002 0.000 0.326 174 W C -0.870 175.685 176.519 0.060 0.000 1.049 174 W CA -0.636 56.739 57.345 0.050 0.000 1.220 174 W CB 1.758 31.243 29.460 0.041 0.000 1.373 174 W HN 0.463 nan 8.180 nan 0.000 0.507 175 L N 3.236 124.648 121.223 0.315 0.000 2.401 175 L HA 0.516 4.855 4.340 -0.001 0.000 0.266 175 L C -0.414 176.626 176.870 0.284 0.000 0.991 175 L CA -0.912 54.088 54.840 0.266 0.000 0.818 175 L CB 2.731 44.974 42.059 0.307 0.000 1.321 175 L HN 0.457 nan 8.230 nan 0.000 0.413 176 R N 4.342 124.965 120.500 0.204 0.000 2.445 176 R HA 0.600 4.939 4.340 -0.001 0.000 0.308 176 R C -1.435 174.964 176.300 0.166 0.000 0.961 176 R CA -0.475 55.713 56.100 0.147 0.000 0.862 176 R CB 1.338 31.740 30.300 0.170 0.000 1.144 176 R HN 0.641 nan 8.270 nan 0.000 0.447 177 W N 2.244 123.600 121.300 0.093 0.000 3.137 177 W HA 0.537 5.196 4.660 -0.002 0.000 0.324 177 W C -1.704 174.964 176.519 0.248 0.000 1.253 177 W CA -0.916 56.477 57.345 0.080 0.000 1.183 177 W CB 1.073 30.573 29.460 0.067 0.000 1.424 177 W HN 0.594 nan 8.180 nan 0.000 0.566 178 E N 1.227 121.798 120.200 0.618 0.000 2.308 178 E HA 0.531 4.881 4.350 -0.001 0.000 0.275 178 E C -2.073 174.855 176.600 0.547 0.000 0.890 178 E CA -0.639 56.038 56.400 0.461 0.000 0.754 178 E CB 2.949 32.892 29.700 0.406 0.000 1.207 178 E HN 0.316 nan 8.360 nan 0.000 0.426 179 V N 4.816 125.023 119.914 0.488 0.000 2.487 179 V HA 0.635 4.754 4.120 -0.001 0.000 0.298 179 V C -0.549 175.706 176.094 0.268 0.000 1.028 179 V CA -0.633 61.901 62.300 0.391 0.000 0.860 179 V CB 1.555 33.639 31.823 0.433 0.000 0.991 179 V HN 0.699 nan 8.190 nan 0.000 0.427 180 R N 4.444 125.070 120.500 0.211 0.000 2.740 180 R HA 0.676 5.015 4.340 -0.001 0.000 0.273 180 R C -3.251 173.114 176.300 0.107 0.000 0.998 180 R CA -1.978 54.216 56.100 0.157 0.000 0.900 180 R CB 2.377 32.776 30.300 0.165 0.000 1.223 180 R HN 0.369 nan 8.270 nan 0.000 0.466 181 P HA 0.115 nan 4.420 nan 0.000 0.274 181 P C -0.676 176.569 177.300 -0.091 0.000 1.231 181 P CA -0.291 62.704 63.100 -0.175 0.000 0.790 181 P CB 0.570 32.052 31.700 -0.363 0.000 0.951 182 W N 2.062 123.213 121.300 -0.249 0.000 2.719 182 W HA 0.545 5.205 4.660 -0.001 0.000 0.352 182 W C -2.067 174.265 176.519 -0.313 0.000 1.085 182 W CA -1.127 56.129 57.345 -0.149 0.000 1.187 182 W CB 0.320 29.752 29.460 -0.047 0.000 1.417 182 W HN 0.274 nan 8.180 nan 0.000 0.557 183 Y N 1.658 122.138 120.300 0.300 0.000 2.364 183 Y HA 0.208 4.757 4.550 -0.002 0.000 0.340 183 Y C 0.752 176.789 175.900 0.228 0.000 0.975 183 Y CA -0.879 57.280 58.100 0.097 0.000 1.089 183 Y CB 1.748 40.248 38.460 0.066 0.000 1.192 183 Y HN 0.320 nan 8.280 nan 0.000 0.454 184 E N 1.067 121.390 120.200 0.205 0.000 2.392 184 E HA 0.078 4.427 4.350 -0.001 0.000 0.256 184 E C 0.857 177.557 176.600 0.166 0.000 1.145 184 E CA 0.275 56.796 56.400 0.201 0.000 0.929 184 E CB 0.909 30.657 29.700 0.081 0.000 0.998 184 E HN 1.012 nan 8.360 nan 0.000 0.442 185 G N 0.881 109.757 108.800 0.125 0.000 2.448 185 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.219 185 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.219 185 G C 1.440 176.379 174.900 0.064 0.000 1.127 185 G CA 1.208 46.359 45.100 0.086 0.000 0.766 185 G HN 0.663 nan 8.290 nan 0.000 0.552 186 E N -0.610 119.628 120.200 0.063 0.000 2.230 186 E HA 0.339 4.688 4.350 -0.001 0.000 0.192 186 E C 1.936 178.561 176.600 0.041 0.000 0.987 186 E CA 1.271 57.697 56.400 0.043 0.000 0.841 186 E CB -0.667 29.053 29.700 0.034 0.000 0.783 186 E HN 1.406 nan 8.360 nan 0.000 0.481 187 G N -2.292 106.553 108.800 0.074 0.000 2.184 187 G HA2 0.163 4.123 3.960 -0.001 0.000 0.206 187 G HA3 0.163 4.123 3.960 -0.001 0.000 0.206 187 G C 0.759 175.747 174.900 0.146 0.000 0.995 187 G CA 0.778 45.923 45.100 0.074 0.000 0.651 187 G HN 1.203 nan 8.290 nan 0.000 0.511 188 R N 0.426 120.989 120.500 0.105 0.000 2.438 188 R HA 0.749 5.089 4.340 -0.001 0.000 0.287 188 R C 0.610 176.912 176.300 0.003 0.000 1.077 188 R CA 0.347 56.478 56.100 0.052 0.000 1.034 188 R CB 0.566 30.866 30.300 -0.000 0.000 0.993 188 R HN 1.008 nan 8.270 nan 0.000 0.459 189 V N 3.162 122.992 119.914 -0.139 0.000 2.485 189 V HA 0.189 4.308 4.120 -0.001 0.000 0.287 189 V C 1.953 177.690 176.094 -0.594 0.000 1.022 189 V CA 0.943 62.947 62.300 -0.493 0.000 1.067 189 V CB 0.940 32.470 31.823 -0.488 0.000 0.967 189 V HN 1.068 nan 8.190 nan 0.000 0.479 190 G N 3.378 111.552 108.800 -1.044 0.000 2.408 190 G HA2 0.370 4.329 3.960 -0.001 0.000 0.217 190 G HA3 0.370 4.329 3.960 -0.001 0.000 0.217 190 G C 0.656 174.762 174.900 -1.324 0.000 1.150 190 G CA 0.886 45.044 45.100 -1.570 0.000 0.776 190 G HN 1.228 nan 8.290 nan 0.000 0.542 191 G N -1.779 106.147 108.800 -1.457 0.000 2.399 191 G HA2 0.492 4.451 3.960 -0.001 0.000 0.256 191 G HA3 0.492 4.451 3.960 -0.001 0.000 0.256 191 G C -1.406 173.202 174.900 -0.486 0.000 1.236 191 G CA 0.222 44.940 45.100 -0.637 0.000 0.914 191 G HN 1.130 nan 8.290 nan 0.000 0.482 192 V N -2.523 117.402 119.914 0.018 0.000 3.040 192 V HA 0.929 5.049 4.120 -0.001 0.000 0.312 192 V C -0.611 175.677 176.094 0.324 0.000 1.115 192 V CA -1.086 61.297 62.300 0.139 0.000 0.998 192 V CB 1.552 33.400 31.823 0.041 0.000 1.042 192 V HN 1.042 nan 8.190 nan 0.000 0.433 193 V N 3.174 123.242 119.914 0.258 0.000 2.555 193 V HA 0.620 4.739 4.120 -0.001 0.000 0.302 193 V C -0.334 175.879 176.094 0.198 0.000 1.038 193 V CA -0.328 62.078 62.300 0.176 0.000 0.887 193 V CB 1.605 33.520 31.823 0.153 0.000 0.991 193 V HN 0.810 nan 8.190 nan 0.000 0.434 194 I N 4.580 125.262 120.570 0.187 0.000 2.608 194 I HA 0.590 4.759 4.170 -0.001 0.000 0.295 194 I C -1.078 175.332 176.117 0.489 0.000 1.049 194 I CA -0.591 60.905 61.300 0.327 0.000 1.063 194 I CB 2.133 40.322 38.000 0.316 0.000 1.248 194 I HN 0.646 nan 8.210 nan 0.000 0.424 195 F N 4.314 124.504 119.950 0.401 0.000 2.576 195 F HA 0.779 5.305 4.527 -0.001 0.000 0.313 195 F C -0.809 175.241 175.800 0.416 0.000 1.078 195 F CA -0.111 58.135 58.000 0.410 0.000 0.921 195 F CB 2.160 41.325 39.000 0.275 0.000 1.232 195 F HN 0.535 nan 8.300 nan 0.000 0.459 196 T N 1.356 115.455 114.554 -0.759 0.000 2.894 196 T HA 0.587 4.936 4.350 -0.001 0.000 0.309 196 T C -1.523 172.696 174.700 -0.802 0.000 1.208 196 T CA -0.783 60.866 62.100 -0.752 0.000 1.016 196 T CB 2.001 70.728 68.868 -0.235 0.000 1.192 196 T HN 0.872 nan 8.240 nan 0.000 0.491 197 E N 0.187 120.124 120.200 -0.439 0.000 2.343 197 E HA 0.363 4.712 4.350 -0.001 0.000 0.278 197 E C -1.710 174.881 176.600 -0.015 0.000 0.910 197 E CA -0.677 55.650 56.400 -0.122 0.000 0.757 197 E CB 1.982 31.730 29.700 0.080 0.000 1.218 197 E HN 0.723 nan 8.360 nan 0.000 0.435 198 D N 3.136 123.536 120.400 0.001 0.000 2.382 198 D HA 0.121 4.760 4.640 -0.001 0.000 0.259 198 D C 0.795 177.142 176.300 0.078 0.000 1.224 198 D CA 0.488 54.512 54.000 0.040 0.000 0.894 198 D CB 0.657 41.468 40.800 0.018 0.000 1.127 198 D HN 0.396 nan 8.370 nan 0.000 0.487 199 I N 1.370 122.013 120.570 0.121 0.000 2.703 199 I HA -0.078 4.091 4.170 -0.001 0.000 0.259 199 I C 1.664 177.830 176.117 0.082 0.000 1.151 199 I CA 0.281 61.643 61.300 0.103 0.000 1.470 199 I CB -0.108 37.970 38.000 0.130 0.000 1.112 199 I HN 0.407 nan 8.210 nan 0.000 0.437 200 T N 0.000 114.654 114.554 0.166 0.000 3.816 200 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 200 T CA 0.000 62.205 62.100 0.175 0.000 1.349 200 T CB 0.000 69.082 68.868 0.357 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658