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 2diq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSL QLDKLVNEMT QHYENSVPED LTVHVGDIVA APLPTNGSWY DATA SEQUENCE RARVLGTLEN GNLDLYFVDF GDNGDCPLKD LRALRSDFLS LPFQAIECSL DATA SEQUENCE ARIASGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N 1.276 116.982 115.700 0.010 0.000 2.528 2 S HA 0.118 4.594 4.470 0.011 0.000 0.277 2 S C 0.420 175.024 174.600 0.007 0.000 1.297 2 S CA 0.517 58.722 58.200 0.010 0.000 1.052 2 S CB 0.563 63.769 63.200 0.010 0.000 0.917 2 S HN 0.038 8.353 8.310 0.009 0.000 0.492 3 S N 2.570 118.274 115.700 0.007 0.000 3.749 3 S HA -0.240 4.233 4.470 0.005 0.000 0.348 3 S C -0.809 173.794 174.600 0.005 0.000 1.045 3 S CA 0.352 58.555 58.200 0.005 0.000 1.051 3 S CB -0.477 62.725 63.200 0.005 0.000 0.898 3 S HN 0.465 8.779 8.310 0.007 0.000 0.472 4 G N -1.049 107.754 108.800 0.006 0.000 3.153 4 G HA2 -0.297 3.667 3.960 0.006 0.000 0.686 4 G HA3 -0.297 3.666 3.960 0.005 0.000 0.686 4 G C -0.906 173.998 174.900 0.006 0.000 0.995 4 G CA -0.248 44.855 45.100 0.006 0.000 0.783 4 G HN -0.379 7.915 8.290 0.006 0.000 0.551 5 S N 2.344 118.049 115.700 0.008 0.000 3.106 5 S HA -0.182 4.291 4.470 0.006 0.000 0.363 5 S C 1.415 176.019 174.600 0.006 0.000 1.191 5 S CA 0.974 59.178 58.200 0.008 0.000 1.191 5 S CB 0.341 63.550 63.200 0.015 0.000 0.884 5 S HN 0.135 8.450 8.310 0.008 0.000 0.526 6 S N 7.054 122.754 115.700 0.001 0.000 2.345 6 S HA -0.088 4.384 4.470 0.003 0.000 0.220 6 S C 0.805 175.406 174.600 0.001 0.000 1.031 6 S CA 1.649 59.849 58.200 0.000 0.000 0.996 6 S CB 0.452 63.650 63.200 -0.003 0.000 0.882 6 S HN 0.359 8.668 8.310 -0.002 0.000 0.445 7 G N -0.178 108.618 108.800 -0.006 0.000 2.392 7 G HA2 -0.046 3.920 3.960 0.011 0.000 0.260 7 G HA3 -0.046 3.915 3.960 0.002 0.000 0.260 7 G C -2.129 172.754 174.900 -0.028 0.000 1.226 7 G CA -0.500 44.599 45.100 -0.003 0.000 0.913 7 G HN -0.669 7.612 8.290 -0.015 0.000 0.483 8 R N 0.881 121.369 120.500 -0.021 0.000 2.740 8 R HA 0.331 4.592 4.340 -0.130 0.000 0.282 8 R C -0.889 175.388 176.300 -0.040 0.000 0.969 8 R CA -0.800 55.266 56.100 -0.058 0.000 0.918 8 R CB 1.853 32.150 30.300 -0.005 0.000 1.175 8 R HN 0.134 8.405 8.270 0.001 0.000 0.464 9 S N 1.785 117.447 115.700 -0.064 0.000 2.646 9 S HA 0.189 4.647 4.470 -0.019 0.000 0.276 9 S C 0.934 175.533 174.600 -0.002 0.000 1.222 9 S CA -0.782 57.399 58.200 -0.031 0.000 1.014 9 S CB 1.396 64.572 63.200 -0.040 0.000 0.991 9 S HN 0.277 8.514 8.310 -0.121 0.000 0.533 10 L N 2.787 124.016 121.223 0.010 0.000 2.005 10 L HA -0.352 4.007 4.340 0.032 0.000 0.207 10 L C 1.606 178.496 176.870 0.033 0.000 1.072 10 L CA 3.465 58.319 54.840 0.025 0.000 0.744 10 L CB -0.003 42.069 42.059 0.021 0.000 0.895 10 L HN 0.448 8.681 8.230 0.005 0.000 0.433 11 Q N -2.818 116.997 119.800 0.026 0.000 2.173 11 Q HA -0.391 3.974 4.340 0.042 0.000 0.208 11 Q C 2.010 178.042 176.000 0.053 0.000 0.989 11 Q CA 2.597 58.422 55.803 0.037 0.000 0.872 11 Q CB -0.846 27.909 28.738 0.028 0.000 0.909 11 Q HN 0.256 8.537 8.270 0.017 0.000 0.420 12 L N -1.614 119.634 121.223 0.041 0.000 2.013 12 L HA -0.244 4.148 4.340 0.086 0.000 0.204 12 L C 1.142 178.079 176.870 0.112 0.000 1.081 12 L CA 2.550 57.429 54.840 0.064 0.000 0.751 12 L CB -0.436 41.611 42.059 -0.020 0.000 0.901 12 L HN -0.740 7.482 8.230 0.018 0.019 0.440 13 D N -0.809 119.655 120.400 0.107 0.000 2.170 13 D HA -0.489 4.283 4.640 0.220 0.000 0.193 13 D C 2.254 178.617 176.300 0.105 0.000 1.004 13 D CA 3.966 58.050 54.000 0.141 0.000 0.860 13 D CB -0.068 40.797 40.800 0.108 0.000 0.931 13 D HN -0.244 8.163 8.370 0.063 0.000 0.448 14 K N -1.456 118.993 120.400 0.080 0.000 2.097 14 K HA -0.261 4.098 4.320 0.064 0.000 0.206 14 K C 2.104 178.751 176.600 0.078 0.000 1.049 14 K CA 3.017 59.346 56.287 0.070 0.000 0.933 14 K CB -0.283 32.254 32.500 0.062 0.000 0.717 14 K HN 0.047 8.331 8.250 0.073 0.010 0.442 15 L N 0.230 121.506 121.223 0.088 0.000 2.072 15 L HA -0.251 4.169 4.340 0.133 0.000 0.205 15 L C 1.251 178.120 176.870 -0.001 0.000 1.079 15 L CA 2.876 57.769 54.840 0.089 0.000 0.752 15 L CB -0.131 41.995 42.059 0.113 0.000 0.906 15 L HN -0.048 8.111 8.230 0.092 0.126 0.436 16 V N 0.346 120.265 119.914 0.010 0.000 2.287 16 V HA -0.590 3.387 4.120 -0.239 0.000 0.248 16 V C 2.474 178.499 176.094 -0.116 0.000 1.053 16 V CA 4.634 66.859 62.300 -0.125 0.000 1.027 16 V CB -0.658 31.125 31.823 -0.065 0.000 0.646 16 V HN 0.375 8.615 8.190 0.084 0.000 0.447 17 N N -1.366 117.322 118.700 -0.019 0.000 2.069 17 N HA -0.346 4.394 4.740 -0.001 0.000 0.191 17 N C 2.006 177.519 175.510 0.005 0.000 1.031 17 N CA 3.099 56.151 53.050 0.005 0.000 0.852 17 N CB -0.346 38.163 38.487 0.036 0.000 1.018 17 N HN -0.372 8.022 8.380 0.023 0.000 0.423 18 E N -0.032 120.182 120.200 0.023 0.000 2.012 18 E HA -0.350 4.044 4.350 0.073 0.000 0.197 18 E C 2.523 179.123 176.600 0.001 0.000 1.007 18 E CA 2.662 59.105 56.400 0.070 0.000 0.816 18 E CB -0.327 29.497 29.700 0.208 0.000 0.762 18 E HN -0.688 7.691 8.360 0.033 0.000 0.451 19 M N -1.223 118.240 119.600 -0.228 0.000 2.163 19 M HA -0.492 3.651 4.480 -0.562 0.000 0.258 19 M C 2.524 178.788 176.300 -0.061 0.000 1.071 19 M CA 4.470 59.560 55.300 -0.350 0.000 1.093 19 M CB -0.075 32.248 32.600 -0.461 0.000 1.285 19 M HN -0.068 8.068 8.290 -0.257 0.000 0.420 20 T N 0.910 115.448 114.554 -0.028 0.000 2.536 20 T HA -0.531 3.930 4.350 0.184 0.000 0.263 20 T C 2.284 177.005 174.700 0.035 0.000 1.115 20 T CA 5.180 67.334 62.100 0.089 0.000 1.180 20 T CB -0.539 68.397 68.868 0.113 0.000 0.864 20 T HN -0.282 7.909 8.240 -0.080 0.000 0.419 21 Q N -1.423 118.398 119.800 0.036 0.000 2.315 21 Q HA -0.406 4.234 4.340 0.049 -0.271 0.213 21 Q C 1.308 177.330 176.000 0.038 0.000 0.994 21 Q CA 3.077 58.903 55.803 0.038 0.000 0.906 21 Q CB -0.085 28.671 28.738 0.030 0.000 0.918 21 Q HN -0.268 8.018 8.270 0.028 0.000 0.427 22 H N -1.574 117.399 119.070 -0.161 0.000 2.272 22 H HA -0.076 4.366 4.556 -0.190 0.000 0.320 22 H C 2.360 177.471 175.328 -0.362 0.000 1.072 22 H CA 2.103 57.985 56.048 -0.278 0.000 1.458 22 H CB 1.170 30.695 29.762 -0.394 0.000 1.456 22 H HN -0.413 7.705 8.280 0.011 0.169 0.551 23 Y N -0.674 119.225 120.300 -0.669 0.000 2.102 23 Y HA -0.503 3.463 4.550 -0.973 0.000 0.280 23 Y C 1.996 177.585 175.900 -0.518 0.000 1.178 23 Y CA 4.275 61.757 58.100 -1.030 0.000 1.146 23 Y CB -0.684 36.480 38.460 -2.159 0.000 0.968 23 Y HN 0.371 8.124 8.280 -0.878 0.000 0.504 24 E N -2.552 117.600 120.200 -0.080 0.000 2.169 24 E HA -0.403 4.290 4.350 0.572 0.000 0.202 24 E C -0.065 176.610 176.600 0.124 0.000 1.016 24 E CA 2.429 58.981 56.400 0.252 0.000 0.817 24 E CB -0.128 29.703 29.700 0.219 0.000 0.736 24 E HN 0.289 8.425 8.360 -0.195 0.108 0.462 25 N N -0.803 117.912 118.700 0.026 0.000 2.699 25 N HA 0.136 4.904 4.740 0.048 0.000 0.317 25 N C -0.918 174.583 175.510 -0.016 0.000 1.661 25 N CA -0.617 52.448 53.050 0.025 0.000 0.979 25 N CB 0.224 38.731 38.487 0.033 0.000 1.329 25 N HN -0.384 7.836 8.380 -0.026 0.144 0.497 26 S N -0.374 115.297 115.700 -0.048 0.000 2.564 26 S HA 0.243 4.682 4.470 -0.051 0.000 0.274 26 S C -1.028 173.560 174.600 -0.020 0.000 1.124 26 S CA -0.463 57.685 58.200 -0.086 0.000 0.869 26 S CB 3.260 66.291 63.200 -0.282 0.000 1.105 26 S HN 0.094 8.337 8.310 -0.009 0.062 0.472 27 V N -1.170 118.738 119.914 -0.010 0.000 2.924 27 V HA 0.349 4.491 4.120 0.037 0.000 0.305 27 V C -2.049 174.064 176.094 0.033 0.000 1.073 27 V CA -3.214 59.099 62.300 0.020 0.000 1.098 27 V CB 0.031 31.863 31.823 0.016 0.000 1.000 27 V HN 0.265 8.442 8.190 -0.022 0.000 0.484 28 P HA -0.002 4.482 4.420 0.108 0.000 0.270 28 P C -1.363 175.968 177.300 0.051 0.000 1.242 28 P CA -0.231 62.915 63.100 0.077 0.000 0.768 28 P CB 0.261 32.008 31.700 0.079 0.000 0.820 29 E N 2.700 122.930 120.200 0.050 0.000 2.283 29 E HA 0.013 4.380 4.350 0.028 0.000 0.278 29 E C -0.522 176.100 176.600 0.036 0.000 1.027 29 E CA -1.502 54.920 56.400 0.036 0.000 0.843 29 E CB 0.983 30.703 29.700 0.033 0.000 1.062 29 E HN 0.144 8.541 8.360 0.062 0.000 0.401 30 D N 3.891 124.307 120.400 0.026 0.000 2.441 30 D HA 0.153 4.808 4.640 0.024 0.000 0.221 30 D C -0.707 175.601 176.300 0.012 0.000 1.156 30 D CA 0.091 54.103 54.000 0.020 0.000 0.896 30 D CB -0.468 40.343 40.800 0.017 0.000 1.028 30 D HN 0.159 8.542 8.370 0.022 0.000 0.509 31 L N -1.383 119.846 121.223 0.010 0.000 2.341 31 L HA 0.554 4.890 4.340 -0.007 0.000 0.267 31 L C -0.713 176.142 176.870 -0.025 0.000 1.009 31 L CA -1.563 53.275 54.840 -0.004 0.000 0.819 31 L CB 2.611 44.672 42.059 0.003 0.000 1.323 31 L HN -0.599 7.641 8.230 0.016 0.000 0.425 32 T N 3.071 117.591 114.554 -0.058 0.000 2.747 32 T HA 0.103 4.398 4.350 -0.091 0.000 0.301 32 T C -1.137 173.446 174.700 -0.196 0.000 0.952 32 T CA 0.406 62.432 62.100 -0.123 0.000 0.983 32 T CB 0.137 68.915 68.868 -0.150 0.000 0.930 32 T HN 0.026 8.235 8.240 -0.051 0.000 0.494 33 V N 7.039 126.856 119.914 -0.162 0.000 2.815 33 V HA 0.206 4.241 4.120 -0.142 0.000 0.314 33 V C -1.718 174.326 176.094 -0.084 0.000 1.064 33 V CA -2.162 60.065 62.300 -0.122 0.000 0.952 33 V CB 2.705 34.520 31.823 -0.015 0.000 1.020 33 V HN 0.229 8.361 8.190 -0.097 0.000 0.439 34 H N 4.966 124.051 119.070 0.025 0.000 2.928 34 H HA 0.237 4.805 4.556 0.020 0.000 0.371 34 H C -1.427 173.915 175.328 0.024 0.000 1.186 34 H CA -2.250 53.812 56.048 0.022 0.000 1.134 34 H CB 4.204 33.979 29.762 0.021 0.000 1.824 34 H HN -0.122 8.379 8.280 0.051 -0.190 0.554 35 V N 1.165 121.169 119.914 0.150 0.000 2.486 35 V HA -0.682 3.529 4.120 0.077 -0.045 0.290 35 V C -0.083 176.057 176.094 0.077 0.000 0.991 35 V CA 1.923 64.271 62.300 0.080 0.000 1.142 35 V CB -0.839 31.005 31.823 0.035 0.000 0.926 35 V HN 0.300 8.567 8.190 0.128 0.000 0.472 36 G N 7.294 116.138 108.800 0.072 0.000 2.260 36 G HA2 -0.257 3.737 3.960 0.057 0.000 0.179 36 G HA3 -0.257 3.743 3.960 0.066 0.000 0.179 36 G C -1.016 173.924 174.900 0.067 0.000 1.002 36 G CA -0.523 44.616 45.100 0.065 0.000 0.677 36 G HN 0.824 9.053 8.290 0.072 0.105 0.486 37 D N 1.664 122.105 120.400 0.069 0.000 2.283 37 D HA 0.325 5.004 4.640 0.064 0.000 0.248 37 D C -1.208 175.113 176.300 0.035 0.000 1.072 37 D CA 0.305 54.340 54.000 0.057 0.000 0.929 37 D CB 1.896 42.726 40.800 0.050 0.000 1.182 37 D HN 0.065 8.483 8.370 0.079 0.000 0.433 38 I N -0.061 120.531 120.570 0.036 0.000 2.392 38 I HA 0.533 4.828 4.170 -0.028 -0.142 0.295 38 I C 0.011 176.141 176.117 0.021 0.000 0.985 38 I CA -2.655 58.652 61.300 0.011 0.000 1.221 38 I CB -0.238 37.785 38.000 0.038 0.000 1.366 38 I HN 0.182 8.426 8.210 0.057 0.000 0.467 39 V N 1.844 121.752 119.914 -0.011 0.000 3.230 39 V HA 0.398 4.522 4.120 0.006 0.000 0.302 39 V C -2.825 173.224 176.094 -0.075 0.000 1.421 39 V CA -2.065 60.224 62.300 -0.018 0.000 1.065 39 V CB 2.974 34.796 31.823 -0.002 0.000 1.097 39 V HN 0.228 8.395 8.190 -0.039 0.000 0.460 40 A N -2.140 120.605 122.820 -0.124 0.000 2.317 40 A HA 0.483 4.702 4.320 -0.168 0.000 0.327 40 A C -2.204 175.459 177.584 0.131 0.000 1.178 40 A CA -2.115 49.823 52.037 -0.164 0.000 0.817 40 A CB 1.987 20.569 19.000 -0.698 0.000 1.189 40 A HN 0.600 8.677 8.150 -0.122 0.000 0.489 41 A N 1.823 124.674 122.820 0.052 0.000 2.520 41 A HA 0.747 4.822 4.320 -0.409 0.000 0.298 41 A C -2.919 174.273 177.584 -0.654 0.000 1.051 41 A CA -3.094 48.774 52.037 -0.282 0.000 0.690 41 A CB 2.370 21.275 19.000 -0.158 0.000 1.281 41 A HN -0.146 7.967 8.150 -0.062 0.000 0.402 42 P HA -0.016 3.685 4.420 -1.258 -0.036 0.274 42 P C -1.740 175.325 177.300 -0.391 0.000 1.260 42 P CA -0.517 61.889 63.100 -1.157 0.000 0.793 42 P CB 1.093 32.038 31.700 -1.259 0.000 1.048 43 L N -1.655 119.444 121.223 -0.207 0.000 2.372 43 L HA 0.509 4.827 4.340 -0.037 0.000 0.274 43 L C -1.345 175.477 176.870 -0.079 0.000 0.988 43 L CA -3.942 50.874 54.840 -0.040 0.000 0.833 43 L CB 2.591 44.724 42.059 0.124 0.000 1.236 43 L HN -0.065 8.009 8.230 -0.261 0.000 0.410 44 P HA -0.097 4.277 4.420 -0.077 0.000 0.226 44 P C -0.404 176.859 177.300 -0.062 0.000 1.153 44 P CA 1.995 65.047 63.100 -0.079 0.000 0.777 44 P CB -0.085 31.566 31.700 -0.082 0.000 0.794 45 T N -4.241 110.271 114.554 -0.070 0.000 2.901 45 T HA -0.241 4.075 4.350 -0.056 0.000 0.252 45 T C 0.771 175.448 174.700 -0.037 0.000 1.035 45 T CA 1.316 63.377 62.100 -0.065 0.000 1.142 45 T CB -0.471 68.337 68.868 -0.101 0.000 0.869 45 T HN -0.322 7.820 8.240 -0.083 0.048 0.442 46 N N 0.457 119.145 118.700 -0.021 0.000 2.368 46 N HA -0.001 4.751 4.740 0.020 0.000 0.178 46 N C 0.503 176.042 175.510 0.048 0.000 1.021 46 N CA 0.080 53.149 53.050 0.031 0.000 0.875 46 N CB 1.183 39.717 38.487 0.079 0.000 1.020 46 N HN -0.516 7.845 8.380 -0.032 0.000 0.433 47 G N -1.734 107.087 108.800 0.036 0.000 2.215 47 G HA2 -0.269 3.777 3.960 -0.034 0.000 0.198 47 G HA3 -0.269 3.702 3.960 0.018 0.000 0.198 47 G C -1.413 173.499 174.900 0.021 0.000 1.047 47 G CA 0.064 45.169 45.100 0.009 0.000 0.747 47 G HN -0.011 8.201 8.290 0.033 0.098 0.495 48 S N -1.463 114.253 115.700 0.027 0.000 2.618 48 S HA 0.085 4.574 4.470 0.032 0.000 0.277 48 S C -1.604 172.861 174.600 -0.225 0.000 1.138 48 S CA -1.542 56.629 58.200 -0.050 0.000 0.844 48 S CB 2.598 65.736 63.200 -0.104 0.000 1.127 48 S HN -0.845 7.517 8.310 0.087 0.000 0.474 49 W N 0.330 121.387 121.300 -0.407 0.000 2.315 49 W HA -0.058 4.569 4.660 -0.271 -0.130 0.316 49 W C -0.683 175.369 176.519 -0.778 0.000 1.211 49 W CA -0.217 56.864 57.345 -0.439 0.000 1.201 49 W CB 0.735 29.964 29.460 -0.385 0.000 1.184 49 W HN 0.529 8.790 8.180 0.136 0.000 0.544 50 Y N -0.530 119.605 120.300 -0.275 0.000 2.421 50 Y HA 0.196 4.577 4.550 -0.281 0.000 0.339 50 Y C 0.144 175.655 175.900 -0.648 0.000 0.996 50 Y CA -0.911 56.872 58.100 -0.528 0.000 1.046 50 Y CB 3.922 41.806 38.460 -0.962 0.000 1.226 50 Y HN 0.805 8.857 8.280 -0.211 0.102 0.445 51 R N 3.559 123.899 120.500 -0.267 0.000 2.483 51 R HA -0.073 4.331 4.340 -0.205 -0.187 0.329 51 R C -0.984 175.094 176.300 -0.371 0.000 0.961 51 R CA 1.151 57.110 56.100 -0.235 0.000 1.041 51 R CB -0.909 29.342 30.300 -0.082 0.000 0.930 51 R HN 0.586 8.778 8.270 -0.130 0.000 0.413 52 A N 4.034 126.668 122.820 -0.309 0.000 2.384 52 A HA 0.438 4.684 4.320 -0.259 -0.082 0.312 52 A C -2.267 175.261 177.584 -0.093 0.000 1.113 52 A CA -2.093 49.818 52.037 -0.211 0.000 0.779 52 A CB 4.364 23.317 19.000 -0.079 0.000 1.307 52 A HN 0.454 8.465 8.150 -0.231 0.000 0.436 53 R N 0.352 120.850 120.500 -0.003 0.000 2.295 53 R HA 0.574 5.075 4.340 0.002 -0.160 0.324 53 R C 0.033 176.401 176.300 0.113 0.000 0.968 53 R CA -1.815 54.322 56.100 0.062 0.000 0.837 53 R CB 2.422 32.816 30.300 0.157 0.000 1.133 53 R HN 0.262 8.459 8.270 0.033 0.092 0.450 54 V N 6.744 126.702 119.914 0.074 0.000 2.599 54 V HA -0.258 4.027 4.120 0.076 -0.119 0.300 54 V C -0.392 175.747 176.094 0.074 0.000 1.034 54 V CA 1.958 64.303 62.300 0.075 0.000 1.115 54 V CB -0.362 31.502 31.823 0.069 0.000 0.934 54 V HN 0.299 8.520 8.190 0.052 0.000 0.485 55 L N 4.530 125.792 121.223 0.064 0.000 2.672 55 L HA 0.219 4.579 4.340 0.034 0.000 0.236 55 L C 0.019 176.905 176.870 0.027 0.000 1.092 55 L CA -0.227 54.637 54.840 0.039 0.000 0.887 55 L CB 0.478 42.554 42.059 0.029 0.000 1.168 55 L HN 0.853 9.026 8.230 0.065 0.096 0.502 56 G N -2.711 106.110 108.800 0.036 0.000 2.480 56 G HA2 -0.062 3.916 3.960 0.031 0.000 0.109 56 G HA3 -0.062 3.905 3.960 0.012 0.000 0.109 56 G C -2.234 172.684 174.900 0.030 0.000 1.172 56 G CA -0.171 44.945 45.100 0.027 0.000 1.091 56 G HN -0.777 7.541 8.290 0.046 0.000 0.464 57 T N 1.312 115.876 114.554 0.017 0.000 2.906 57 T HA 0.560 5.068 4.350 0.021 -0.146 0.295 57 T C -0.886 173.817 174.700 0.006 0.000 1.061 57 T CA -0.811 61.298 62.100 0.016 0.000 1.000 57 T CB 2.796 71.673 68.868 0.016 0.000 1.103 57 T HN -0.227 8.018 8.240 0.009 0.000 0.486 58 L N 2.015 123.240 121.223 0.004 0.000 2.569 58 L HA 0.343 4.681 4.340 -0.004 0.000 0.247 58 L C 0.875 177.743 176.870 -0.003 0.000 1.135 58 L CA -1.796 53.042 54.840 -0.002 0.000 0.812 58 L CB 0.607 42.662 42.059 -0.006 0.000 1.431 58 L HN 0.608 8.842 8.230 0.007 0.000 0.499 59 E N -0.190 120.006 120.200 -0.007 0.000 2.274 59 E HA -0.143 4.203 4.350 -0.005 0.000 0.194 59 E C 0.409 177.005 176.600 -0.006 0.000 0.996 59 E CA 2.291 58.688 56.400 -0.007 0.000 0.840 59 E CB -0.001 29.694 29.700 -0.009 0.000 0.772 59 E HN 0.310 8.665 8.360 -0.009 0.000 0.491 60 N N -3.568 115.128 118.700 -0.007 0.000 2.387 60 N HA -0.076 4.661 4.740 -0.006 0.000 0.176 60 N C 0.602 176.111 175.510 -0.003 0.000 1.022 60 N CA 1.831 54.877 53.050 -0.006 0.000 0.883 60 N CB 1.604 40.085 38.487 -0.010 0.000 1.019 60 N HN -0.158 8.181 8.380 -0.008 0.037 0.435 61 G N -1.379 107.420 108.800 -0.001 0.000 3.211 61 G HA2 -0.242 3.722 3.960 0.007 0.000 0.202 61 G HA3 -0.242 3.720 3.960 0.004 0.000 0.202 61 G C -0.975 173.928 174.900 0.006 0.000 1.035 61 G CA -0.317 44.785 45.100 0.004 0.000 0.846 61 G HN -0.194 8.095 8.290 -0.002 0.000 0.464 62 N N 0.526 119.227 118.700 0.001 0.000 2.237 62 N HA -0.204 4.537 4.740 0.003 0.000 0.222 62 N C -1.210 174.306 175.510 0.009 0.000 1.311 62 N CA 0.909 53.959 53.050 0.001 0.000 0.880 62 N CB 0.218 38.699 38.487 -0.010 0.000 1.106 62 N HN -0.274 8.104 8.380 -0.003 0.000 0.435 63 L N -1.271 119.960 121.223 0.014 0.000 2.296 63 L HA 0.280 4.772 4.340 0.026 -0.137 0.286 63 L C -0.366 176.521 176.870 0.028 0.000 1.023 63 L CA -0.919 53.936 54.840 0.026 0.000 0.812 63 L CB 1.220 43.300 42.059 0.036 0.000 1.223 63 L HN -0.324 7.911 8.230 0.010 0.000 0.421 64 D N 5.055 125.473 120.400 0.030 0.000 2.346 64 D HA -0.035 4.769 4.640 0.027 -0.147 0.267 64 D C -0.537 175.805 176.300 0.070 0.000 1.320 64 D CA 0.126 54.148 54.000 0.037 0.000 0.951 64 D CB -0.373 40.442 40.800 0.025 0.000 1.079 64 D HN 0.351 8.737 8.370 0.026 0.000 0.509 65 L N 3.868 125.146 121.223 0.093 0.000 2.357 65 L HA 0.313 4.829 4.340 0.127 -0.100 0.273 65 L C -1.066 175.947 176.870 0.237 0.000 1.080 65 L CA -1.300 53.627 54.840 0.145 0.000 0.803 65 L CB 1.454 43.597 42.059 0.141 0.000 1.174 65 L HN 0.074 8.250 8.230 0.075 0.098 0.443 66 Y N 2.488 122.858 120.300 0.116 0.000 2.388 66 Y HA 0.349 4.974 4.550 0.125 0.000 0.328 66 Y C -0.846 175.187 175.900 0.221 0.000 0.963 66 Y CA -2.819 55.360 58.100 0.131 0.000 1.240 66 Y CB 1.486 39.973 38.460 0.045 0.000 1.118 66 Y HN 0.527 8.906 8.280 0.242 0.047 0.484 67 F N 10.136 129.829 119.950 -0.428 0.000 2.484 67 F HA -0.040 4.502 4.527 -0.287 -0.187 0.355 67 F C 0.951 176.289 175.800 -0.771 0.000 1.170 67 F CA -0.523 57.221 58.000 -0.428 0.000 1.025 67 F CB -1.633 37.230 39.000 -0.229 0.000 1.107 67 F HN 0.262 8.783 8.300 0.369 0.000 0.589 68 V N 0.830 120.373 119.914 -0.619 0.000 2.809 68 V HA -0.269 3.341 4.120 -0.850 0.000 0.256 68 V C 0.945 176.958 176.094 -0.137 0.000 1.080 68 V CA 2.481 64.451 62.300 -0.549 0.000 1.102 68 V CB -0.451 31.045 31.823 -0.545 0.000 0.705 68 V HN -0.053 7.851 8.190 -0.478 0.000 0.475 69 D N 0.662 121.064 120.400 0.004 0.000 2.162 69 D HA -0.146 4.551 4.640 0.094 0.000 0.205 69 D C 0.878 177.237 176.300 0.099 0.000 0.964 69 D CA 3.127 57.207 54.000 0.134 0.000 0.847 69 D CB 0.146 41.112 40.800 0.277 0.000 0.988 69 D HN -0.670 7.639 8.370 -0.037 0.039 0.480 70 F N -4.914 115.045 119.950 0.015 0.000 2.399 70 F HA -0.122 4.420 4.527 0.026 0.000 0.282 70 F C 0.528 176.336 175.800 0.013 0.000 1.027 70 F CA 0.606 58.623 58.000 0.030 0.000 1.333 70 F CB 1.255 40.283 39.000 0.048 0.000 1.132 70 F HN -0.270 8.355 8.300 0.542 0.000 0.590 71 G N -2.746 106.168 108.800 0.191 0.000 2.428 71 G HA2 -0.243 3.830 3.960 0.103 0.000 0.199 71 G HA3 -0.243 3.830 3.960 0.189 0.000 0.199 71 G C -0.868 174.137 174.900 0.175 0.000 1.005 71 G CA -0.415 44.779 45.100 0.157 0.000 0.671 71 G HN -0.199 8.141 8.290 0.234 0.090 0.485 72 D N 1.047 121.471 120.400 0.041 0.000 2.278 72 D HA -0.058 4.552 4.640 -0.050 0.000 0.240 72 D C -0.901 175.300 176.300 -0.165 0.000 1.347 72 D CA 0.425 54.344 54.000 -0.135 0.000 0.945 72 D CB 0.487 41.064 40.800 -0.371 0.000 1.175 72 D HN 0.055 8.416 8.370 0.089 0.063 0.519 73 N N -3.662 114.882 118.700 -0.260 0.000 2.272 73 N HA 0.184 5.022 4.740 -0.020 -0.110 0.305 73 N C -0.919 174.395 175.510 -0.327 0.000 1.103 73 N CA -0.570 52.382 53.050 -0.163 0.000 0.791 73 N CB 3.114 41.572 38.487 -0.048 0.000 1.356 73 N HN -0.078 8.130 8.380 -0.287 0.000 0.486 74 G N -0.306 108.399 108.800 -0.158 0.000 2.798 74 G HA2 0.346 4.182 3.960 -0.208 0.000 0.286 74 G HA3 0.346 4.296 3.960 -0.017 0.000 0.286 74 G C -3.077 171.816 174.900 -0.013 0.000 1.389 74 G CA -1.255 43.776 45.100 -0.115 0.000 0.894 74 G HN 0.715 9.004 8.290 -0.001 0.000 0.488 75 D N -3.004 117.384 120.400 -0.020 0.000 2.937 75 D HA 0.499 5.356 4.640 0.005 -0.214 0.215 75 D C -1.684 174.597 176.300 -0.032 0.000 1.274 75 D CA -0.835 53.156 54.000 -0.016 0.000 0.869 75 D CB 2.758 43.541 40.800 -0.028 0.000 1.675 75 D HN 0.080 8.426 8.370 -0.039 0.000 0.538 76 C N -0.259 119.025 119.300 -0.026 0.000 3.302 76 C HA 0.255 4.685 4.460 -0.049 0.000 0.347 76 C C -2.421 172.555 174.990 -0.024 0.000 1.218 76 C CA -1.980 57.011 59.018 -0.045 0.000 1.234 76 C CB 3.589 31.274 27.740 -0.092 0.000 1.551 76 C HN 0.023 8.248 8.230 -0.009 0.000 0.501 77 P HA 0.175 4.597 4.420 0.004 0.000 0.271 77 P C 0.446 177.752 177.300 0.010 0.000 1.216 77 P CA -0.316 62.783 63.100 -0.002 0.000 0.776 77 P CB 0.781 32.481 31.700 -0.001 0.000 0.881 78 L N 2.813 124.048 121.223 0.020 0.000 2.064 78 L HA -0.453 3.906 4.340 0.031 0.000 0.216 78 L C 1.794 178.690 176.870 0.043 0.000 1.077 78 L CA 4.123 58.981 54.840 0.030 0.000 0.766 78 L CB -0.052 42.023 42.059 0.027 0.000 0.890 78 L HN 0.372 8.614 8.230 0.019 0.000 0.435 79 K N -3.142 117.281 120.400 0.039 0.000 2.103 79 K HA -0.335 4.017 4.320 0.053 0.000 0.207 79 K C 1.305 177.953 176.600 0.080 0.000 1.048 79 K CA 2.431 58.748 56.287 0.051 0.000 0.930 79 K CB -1.329 31.194 32.500 0.038 0.000 0.716 79 K HN 0.039 8.297 8.250 0.029 0.009 0.444 80 D N -1.706 118.729 120.400 0.058 0.000 2.363 80 D HA 0.007 4.712 4.640 0.108 0.000 0.220 80 D C -0.512 175.861 176.300 0.121 0.000 0.994 80 D CA 1.018 55.053 54.000 0.058 0.000 0.890 80 D CB 0.561 41.333 40.800 -0.047 0.000 0.906 80 D HN -0.088 8.167 8.370 0.031 0.133 0.530 81 L N -2.129 119.176 121.223 0.138 0.000 2.375 81 L HA 0.308 4.924 4.340 0.282 -0.107 0.268 81 L C -0.990 176.015 176.870 0.226 0.000 1.058 81 L CA -0.606 54.355 54.840 0.201 0.000 0.803 81 L CB 2.029 44.136 42.059 0.080 0.000 1.212 81 L HN -0.360 7.704 8.230 0.093 0.221 0.451 82 R N -2.396 118.197 120.500 0.156 0.000 2.725 82 R HA 0.410 4.778 4.340 0.046 0.000 0.277 82 R C -1.435 174.839 176.300 -0.045 0.000 0.987 82 R CA -2.807 53.276 56.100 -0.028 0.000 0.901 82 R CB 4.156 34.284 30.300 -0.286 0.000 1.207 82 R HN 0.634 9.028 8.270 0.207 0.000 0.463 83 A N 2.015 124.871 122.820 0.060 0.000 2.488 83 A HA -0.067 4.285 4.320 0.054 0.000 0.249 83 A C -0.792 176.897 177.584 0.175 0.000 1.083 83 A CA -0.052 52.038 52.037 0.088 0.000 0.768 83 A CB 0.538 19.591 19.000 0.088 0.000 1.017 83 A HN 0.425 8.623 8.150 0.079 0.000 0.496 84 L N 4.190 125.504 121.223 0.151 0.000 2.325 84 L HA 0.307 4.898 4.340 0.418 0.000 0.284 84 L C 0.224 177.280 176.870 0.310 0.000 1.089 84 L CA -0.398 54.608 54.840 0.277 0.000 0.836 84 L CB 0.206 42.373 42.059 0.179 0.000 1.184 84 L HN 0.211 8.499 8.230 0.096 0.000 0.444 85 R N 6.179 126.932 120.500 0.422 0.000 2.679 85 R HA -0.161 4.242 4.340 0.105 0.000 0.268 85 R C 1.483 177.822 176.300 0.067 0.000 1.044 85 R CA 0.855 57.041 56.100 0.142 0.000 1.105 85 R CB 0.642 30.904 30.300 -0.063 0.000 0.989 85 R HN -0.394 8.308 8.270 0.719 0.000 0.447 86 S N 1.943 117.645 115.700 0.005 0.000 2.380 86 S HA -0.368 4.133 4.470 0.051 0.000 0.229 86 S C 1.428 176.003 174.600 -0.042 0.000 1.043 86 S CA 3.812 62.013 58.200 0.002 0.000 1.038 86 S CB -0.205 62.985 63.200 -0.017 0.000 0.872 86 S HN 0.506 8.814 8.310 -0.004 0.000 0.456 87 D N -1.248 119.045 120.400 -0.178 0.000 2.190 87 D HA -0.211 4.340 4.640 -0.148 0.000 0.200 87 D C 1.052 177.248 176.300 -0.174 0.000 0.992 87 D CA 2.633 56.480 54.000 -0.254 0.000 0.854 87 D CB -0.134 40.394 40.800 -0.454 0.000 0.936 87 D HN 0.176 8.409 8.370 -0.213 0.009 0.462 88 F N -4.341 115.641 119.950 0.054 0.000 2.664 88 F HA -0.023 4.542 4.527 0.064 0.000 0.296 88 F C 0.684 176.533 175.800 0.082 0.000 1.125 88 F CA 0.850 58.895 58.000 0.075 0.000 1.444 88 F CB 0.393 39.460 39.000 0.112 0.000 1.114 88 F HN -0.177 7.864 8.300 -0.164 0.160 0.576 89 L N -1.833 119.522 121.223 0.221 0.000 2.375 89 L HA -0.125 4.351 4.340 0.227 0.000 0.215 89 L C 2.350 179.273 176.870 0.088 0.000 1.108 89 L CA 1.043 55.986 54.840 0.172 0.000 0.830 89 L CB -0.220 41.926 42.059 0.146 0.000 0.959 89 L HN -0.138 7.998 8.230 0.160 0.190 0.457 90 S N -0.286 115.450 115.700 0.059 0.000 2.428 90 S HA -0.260 4.209 4.470 -0.001 0.000 0.240 90 S C -0.029 174.579 174.600 0.013 0.000 1.036 90 S CA 2.204 60.415 58.200 0.018 0.000 1.009 90 S CB 0.155 63.360 63.200 0.007 0.000 0.803 90 S HN -0.454 7.861 8.310 0.062 0.032 0.486 91 L N 2.273 123.526 121.223 0.051 0.000 2.312 91 L HA 0.434 4.782 4.340 0.014 0.000 0.281 91 L C -1.863 175.006 176.870 -0.001 0.000 1.070 91 L CA -2.738 52.125 54.840 0.040 0.000 0.805 91 L CB 1.183 43.295 42.059 0.088 0.000 1.174 91 L HN -0.802 7.443 8.230 0.095 0.043 0.434 92 P HA 0.082 4.249 4.420 -0.421 0.000 0.272 92 P C -1.278 176.010 177.300 -0.019 0.000 1.230 92 P CA -1.037 61.951 63.100 -0.187 0.000 0.788 92 P CB 0.864 32.486 31.700 -0.131 0.000 0.949 93 F N -0.920 119.054 119.950 0.040 0.000 2.519 93 F HA 0.010 4.557 4.527 0.034 0.000 0.375 93 F C 0.884 176.701 175.800 0.028 0.000 1.084 93 F CA -1.390 56.633 58.000 0.038 0.000 1.147 93 F CB -0.828 38.206 39.000 0.057 0.000 1.088 93 F HN 0.074 7.979 8.300 -0.658 0.000 0.555 94 Q N 4.837 124.751 119.800 0.190 0.000 2.046 94 Q HA -0.210 4.170 4.340 0.067 0.000 0.200 94 Q C 0.207 176.258 176.000 0.085 0.000 0.975 94 Q CA 1.456 57.309 55.803 0.084 0.000 0.836 94 Q CB -0.242 28.499 28.738 0.005 0.000 0.896 94 Q HN 0.469 9.013 8.270 0.201 -0.154 0.428 95 A N 0.121 122.997 122.820 0.093 0.000 2.343 95 A HA 0.036 4.409 4.320 0.088 0.000 0.305 95 A C -1.978 175.715 177.584 0.181 0.000 1.308 95 A CA -0.341 51.758 52.037 0.103 0.000 0.949 95 A CB -0.109 18.933 19.000 0.071 0.000 1.148 95 A HN 0.109 8.225 8.150 0.091 0.088 0.545 96 I N 2.598 123.275 120.570 0.179 0.000 2.498 96 I HA 0.074 4.397 4.170 0.255 0.000 0.301 96 I C 0.471 176.697 176.117 0.182 0.000 0.984 96 I CA -1.437 59.983 61.300 0.201 0.000 1.204 96 I CB 1.044 39.136 38.000 0.153 0.000 1.362 96 I HN 0.117 8.408 8.210 0.136 0.000 0.471 97 E N 4.289 124.588 120.200 0.166 0.000 2.605 97 E HA -0.049 4.354 4.350 0.087 0.000 0.255 97 E C -0.333 176.301 176.600 0.056 0.000 1.369 97 E CA -0.098 56.351 56.400 0.082 0.000 1.017 97 E CB 0.705 30.407 29.700 0.004 0.000 1.086 97 E HN 0.066 8.537 8.360 0.185 0.000 0.605 98 C N 0.100 119.413 119.300 0.023 0.000 2.812 98 C HA -0.260 4.215 4.460 0.026 0.000 0.395 98 C C 0.256 175.262 174.990 0.027 0.000 1.256 98 C CA 0.401 59.432 59.018 0.020 0.000 1.962 98 C CB 0.759 28.501 27.740 0.004 0.000 2.701 98 C HN 0.116 8.346 8.230 -0.001 0.000 0.702 99 S N 1.273 116.988 115.700 0.024 0.000 2.586 99 S HA -0.144 4.345 4.470 0.032 0.000 0.256 99 S C -0.448 174.166 174.600 0.023 0.000 1.392 99 S CA 0.834 59.050 58.200 0.025 0.000 0.983 99 S CB 0.325 63.537 63.200 0.019 0.000 0.897 99 S HN -0.098 8.225 8.310 0.021 0.000 0.566 100 L N -2.500 118.738 121.223 0.024 0.000 2.469 100 L HA 0.048 4.401 4.340 0.023 0.000 0.253 100 L C -0.020 176.859 176.870 0.016 0.000 1.143 100 L CA 0.158 55.011 54.840 0.022 0.000 0.804 100 L CB 0.583 42.657 42.059 0.025 0.000 1.214 100 L HN -0.329 7.915 8.230 0.024 0.000 0.476 101 A N -4.042 118.787 122.820 0.014 0.000 2.791 101 A HA -0.278 4.048 4.320 0.010 0.000 0.292 101 A C -0.069 177.520 177.584 0.008 0.000 1.487 101 A CA 1.116 53.159 52.037 0.010 0.000 0.760 101 A CB -0.974 18.032 19.000 0.010 0.000 1.031 101 A HN 0.213 8.372 8.150 0.016 0.000 0.503 102 R N -1.407 119.097 120.500 0.007 0.000 2.254 102 R HA 0.018 4.360 4.340 0.003 0.000 0.193 102 R C 0.330 176.630 176.300 0.000 0.000 0.929 102 R CA 0.138 56.240 56.100 0.003 0.000 1.038 102 R CB 0.327 30.628 30.300 0.002 0.000 1.009 102 R HN 0.051 8.318 8.270 0.008 0.008 0.512 103 I N -1.662 118.909 120.570 0.001 0.000 3.023 103 I HA 0.373 4.542 4.170 -0.002 0.000 0.312 103 I C -1.599 174.519 176.117 0.002 0.000 1.056 103 I CA -2.253 59.046 61.300 -0.000 0.000 1.033 103 I CB 1.747 39.746 38.000 -0.002 0.000 1.233 103 I HN -0.537 7.675 8.210 0.004 0.000 0.462 104 A N 2.436 125.256 122.820 0.001 0.000 2.312 104 A HA 0.433 4.755 4.320 0.003 0.000 0.328 104 A C -0.621 176.964 177.584 0.002 0.000 1.158 104 A CA -0.156 51.882 52.037 0.002 0.000 0.821 104 A CB 0.462 19.462 19.000 0.001 0.000 1.170 104 A HN 0.129 8.279 8.150 -0.001 0.000 0.490 105 S N -0.168 115.535 115.700 0.004 0.000 2.671 105 S HA 0.172 4.644 4.470 0.003 0.000 0.277 105 S C 0.175 174.777 174.600 0.005 0.000 1.165 105 S CA -0.517 57.685 58.200 0.004 0.000 0.822 105 S CB 1.748 64.952 63.200 0.007 0.000 1.150 105 S HN 0.243 8.556 8.310 0.004 0.000 0.479 106 G N 0.797 109.600 108.800 0.005 0.000 2.661 106 G HA2 0.039 4.001 3.960 0.004 0.000 0.272 106 G HA3 0.039 4.002 3.960 0.005 0.000 0.272 106 G C -1.991 172.912 174.900 0.005 0.000 1.296 106 G CA -0.778 44.325 45.100 0.005 0.000 0.998 106 G HN -0.042 8.251 8.290 0.005 0.000 0.553 107 P HA 0.008 4.431 4.420 0.005 0.000 0.271 107 P C -0.427 176.877 177.300 0.006 0.000 1.220 107 P CA -0.350 62.753 63.100 0.005 0.000 0.768 107 P CB 0.583 32.286 31.700 0.005 0.000 0.848 108 S N 3.299 119.003 115.700 0.007 0.000 2.546 108 S HA 0.020 4.495 4.470 0.008 0.000 0.290 108 S C 0.442 175.047 174.600 0.007 0.000 1.290 108 S CA 0.052 58.257 58.200 0.007 0.000 1.069 108 S CB 0.928 64.132 63.200 0.007 0.000 0.846 108 S HN 0.006 8.320 8.310 0.006 0.000 0.495 109 S N 3.524 119.229 115.700 0.008 0.000 2.573 109 S HA -0.073 4.402 4.470 0.007 0.000 0.277 109 S C 0.152 174.756 174.600 0.007 0.000 1.346 109 S CA 0.432 58.636 58.200 0.007 0.000 1.034 109 S CB 0.775 63.980 63.200 0.008 0.000 0.879 109 S HN 0.083 8.399 8.310 0.009 0.000 0.528 110 G N 0.000 108.804 108.800 0.006 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 110 G CA 0.000 45.103 45.100 0.005 0.000 0.502 110 G HN 0.000 8.294 8.290 0.006 0.000 0.925