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 1x66_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPPN MTTNERRVIV PADPTLWTQE HVRQWLEWAI KEYSLMEIDT DATA SEQUENCE SFFQNMDGKE LCKMNKEDFL RATTLYNTEV LLSHLSYLRE SSSGPSSG 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 3.951 3.960 -0.014 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 2 S N 0.438 116.132 115.700 -0.010 0.000 3.625 2 S HA -0.196 4.269 4.470 -0.007 0.000 0.426 2 S C -1.142 173.453 174.600 -0.008 0.000 0.884 2 S CA 0.024 58.219 58.200 -0.008 0.000 1.322 2 S CB -0.102 63.093 63.200 -0.008 0.000 0.905 2 S HN -0.006 8.297 8.310 -0.010 0.000 0.586 3 S N -0.216 115.479 115.700 -0.008 0.000 3.654 3 S HA -0.254 4.211 4.470 -0.007 0.000 0.640 3 S C 0.013 174.608 174.600 -0.008 0.000 2.223 3 S CA 0.807 59.003 58.200 -0.007 0.000 2.391 3 S CB 0.557 63.754 63.200 -0.006 0.000 0.328 3 S HN -0.165 8.141 8.310 -0.008 0.000 1.790 4 G N -0.886 107.910 108.800 -0.007 0.000 2.198 4 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.260 4 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.260 4 G C -0.861 174.033 174.900 -0.009 0.000 1.025 4 G CA 0.608 45.703 45.100 -0.008 0.000 0.769 4 G HN -0.086 8.201 8.290 -0.006 0.000 0.507 5 S N -0.829 114.865 115.700 -0.009 0.000 2.452 5 S HA 0.071 4.533 4.470 -0.013 0.000 0.284 5 S C -0.161 174.433 174.600 -0.010 0.000 1.171 5 S CA 0.258 58.451 58.200 -0.011 0.000 1.064 5 S CB 0.744 63.936 63.200 -0.013 0.000 0.967 5 S HN -0.173 8.105 8.310 -0.009 0.027 0.484 6 S N 6.669 122.363 115.700 -0.011 0.000 2.474 6 S HA 0.160 4.625 4.470 -0.008 0.000 0.224 6 S C 0.379 174.973 174.600 -0.011 0.000 1.209 6 S CA -0.767 57.428 58.200 -0.009 0.000 1.212 6 S CB 0.052 63.248 63.200 -0.007 0.000 1.137 6 S HN 0.416 8.718 8.310 -0.012 0.000 0.446 7 G N 1.375 110.166 108.800 -0.014 0.000 2.744 7 G HA2 0.032 3.981 3.960 -0.018 0.000 0.257 7 G HA3 0.032 3.979 3.960 -0.021 0.000 0.257 7 G C -1.469 173.424 174.900 -0.013 0.000 1.244 7 G CA -0.955 44.135 45.100 -0.017 0.000 0.916 7 G HN -0.287 7.994 8.290 -0.014 0.000 0.564 8 P HA 0.200 4.617 4.420 -0.005 0.000 0.273 8 P C -1.999 175.297 177.300 -0.007 0.000 1.250 8 P CA -1.604 61.490 63.100 -0.008 0.000 0.793 8 P CB -0.432 31.262 31.700 -0.009 0.000 1.011 9 P HA -0.008 4.412 4.420 -0.001 0.000 0.268 9 P C -0.938 176.363 177.300 0.001 0.000 1.282 9 P CA -0.313 62.788 63.100 0.000 0.000 0.880 9 P CB -0.335 31.366 31.700 0.003 0.000 0.971 10 N N 4.395 123.095 118.700 0.000 0.000 2.381 10 N HA -0.017 4.725 4.740 0.003 0.000 0.241 10 N C 0.514 176.029 175.510 0.009 0.000 1.279 10 N CA 0.064 53.117 53.050 0.005 0.000 0.896 10 N CB 0.481 38.972 38.487 0.007 0.000 1.118 10 N HN -0.077 8.302 8.380 -0.001 0.000 0.438 11 M N -1.594 118.015 119.600 0.014 0.000 2.219 11 M HA 0.033 4.517 4.480 0.008 0.000 0.307 11 M C 0.232 176.534 176.300 0.004 0.000 1.116 11 M CA 0.488 55.794 55.300 0.009 0.000 1.181 11 M CB 0.315 32.919 32.600 0.008 0.000 1.410 11 M HN -0.028 8.275 8.290 0.022 0.000 0.454 12 T N 1.389 115.943 114.554 -0.000 0.000 2.913 12 T HA -0.044 4.306 4.350 -0.000 0.000 0.297 12 T C -0.289 174.407 174.700 -0.007 0.000 1.029 12 T CA 1.256 63.355 62.100 -0.002 0.000 1.104 12 T CB 0.792 69.659 68.868 -0.002 0.000 0.964 12 T HN 0.304 8.544 8.240 0.000 0.000 0.532 13 T N 3.820 118.370 114.554 -0.006 0.000 2.722 13 T HA 0.149 4.492 4.350 -0.012 0.000 0.314 13 T C -0.704 173.993 174.700 -0.005 0.000 1.675 13 T CA -0.993 61.101 62.100 -0.010 0.000 1.003 13 T CB 2.075 70.934 68.868 -0.016 0.000 1.602 13 T HN -0.198 8.040 8.240 -0.003 0.000 0.496 14 N N 1.408 120.105 118.700 -0.006 0.000 2.039 14 N HA -0.162 4.577 4.740 -0.001 0.000 0.193 14 N C 0.820 176.330 175.510 0.000 0.000 1.044 14 N CA 2.189 55.237 53.050 -0.002 0.000 0.847 14 N CB 0.406 38.891 38.487 -0.002 0.000 1.030 14 N HN 0.353 8.728 8.380 -0.009 0.000 0.422 15 E N -2.919 117.281 120.200 0.001 0.000 2.329 15 E HA 0.080 4.433 4.350 0.005 0.000 0.189 15 E C -0.637 175.968 176.600 0.008 0.000 0.997 15 E CA 0.452 56.855 56.400 0.005 0.000 1.062 15 E CB 2.133 31.837 29.700 0.007 0.000 1.260 15 E HN 0.173 8.532 8.360 -0.001 0.000 0.490 16 R N -0.854 119.652 120.500 0.011 0.000 3.118 16 R HA 0.086 4.437 4.340 0.018 0.000 0.215 16 R C -2.299 174.016 176.300 0.026 0.000 1.651 16 R CA 0.079 56.191 56.100 0.021 0.000 1.020 16 R CB -0.054 30.263 30.300 0.028 0.000 1.526 16 R HN -0.037 8.238 8.270 0.008 0.000 0.485 17 R N -0.239 120.260 120.500 -0.001 0.000 2.741 17 R HA 0.317 4.651 4.340 -0.009 0.000 0.276 17 R C -3.396 172.827 176.300 -0.128 0.000 1.028 17 R CA -1.258 54.816 56.100 -0.044 0.000 0.865 17 R CB 1.243 31.520 30.300 -0.039 0.000 1.268 17 R HN -0.243 8.022 8.270 -0.009 0.000 0.475 18 V N 0.114 119.855 119.914 -0.288 0.000 2.713 18 V HA 0.234 4.220 4.120 -0.223 0.000 0.307 18 V C -0.106 175.835 176.094 -0.255 0.000 1.052 18 V CA -0.804 61.291 62.300 -0.341 0.000 0.967 18 V CB 1.056 32.482 31.823 -0.662 0.000 1.019 18 V HN 0.137 8.110 8.190 -0.361 0.000 0.459 19 I N 5.986 126.444 120.570 -0.186 0.000 2.555 19 I HA 0.273 4.366 4.170 -0.129 0.000 0.275 19 I C -0.830 175.181 176.117 -0.177 0.000 1.082 19 I CA -0.541 60.680 61.300 -0.130 0.000 1.167 19 I CB -0.904 37.065 38.000 -0.053 0.000 1.312 19 I HN 0.090 8.201 8.210 -0.166 0.000 0.493 20 V N 1.478 121.247 119.914 -0.242 0.000 2.962 20 V HA 0.481 4.247 4.120 -0.590 0.000 0.313 20 V C -2.079 173.969 176.094 -0.077 0.000 1.099 20 V CA -4.320 57.760 62.300 -0.367 0.000 0.971 20 V CB 0.590 32.063 31.823 -0.583 0.000 1.028 20 V HN -0.172 7.897 8.190 -0.202 0.000 0.430 21 P HA 0.155 4.586 4.420 0.018 0.000 0.272 21 P C 0.779 178.123 177.300 0.073 0.000 1.230 21 P CA -0.680 62.458 63.100 0.062 0.000 0.788 21 P CB 0.872 32.612 31.700 0.068 0.000 0.949 22 A N 1.250 124.050 122.820 -0.033 0.000 1.841 22 A HA -0.338 3.945 4.320 -0.062 0.000 0.216 22 A C -0.134 177.295 177.584 -0.258 0.000 1.199 22 A CA 2.185 54.157 52.037 -0.109 0.000 0.621 22 A CB -0.512 18.412 19.000 -0.127 0.000 0.835 22 A HN 0.400 8.529 8.150 -0.035 0.000 0.445 23 D N -0.479 119.750 120.400 -0.285 0.000 2.434 23 D HA 0.202 4.777 4.640 -0.425 -0.190 0.252 23 D C 0.609 176.473 176.300 -0.726 0.000 1.185 23 D CA -1.887 51.869 54.000 -0.407 0.000 0.886 23 D CB 0.071 40.709 40.800 -0.271 0.000 1.148 23 D HN -0.018 8.233 8.370 -0.199 0.000 0.483 24 P HA -0.021 2.094 4.420 -3.842 0.000 0.223 24 P C 1.001 177.726 177.300 -0.959 0.000 1.151 24 P CA 1.461 63.409 63.100 -1.920 0.000 0.787 24 P CB 0.446 31.186 31.700 -1.600 0.000 0.788 25 T N -4.630 109.614 114.554 -0.516 0.000 3.007 25 T HA -0.210 4.037 4.350 -0.173 0.000 0.270 25 T C 0.498 175.123 174.700 -0.125 0.000 1.107 25 T CA 2.278 64.238 62.100 -0.234 0.000 1.118 25 T CB -0.410 68.357 68.868 -0.168 0.000 0.889 25 T HN -0.416 7.477 8.240 -0.508 0.042 0.506 26 L N -1.533 119.594 121.223 -0.160 0.000 2.558 26 L HA 0.085 4.442 4.340 0.027 0.000 0.225 26 L C -0.167 176.839 176.870 0.226 0.000 1.128 26 L CA -0.381 54.466 54.840 0.012 0.000 0.868 26 L CB 0.023 42.080 42.059 -0.003 0.000 1.006 26 L HN -0.855 7.022 8.230 -0.327 0.157 0.454 27 W N 0.544 121.881 121.300 0.062 0.000 2.264 27 W HA 0.085 4.969 4.660 0.373 0.000 0.331 27 W C 0.893 177.515 176.519 0.171 0.000 1.364 27 W CA -1.335 56.118 57.345 0.180 0.000 1.253 27 W CB -0.806 28.702 29.460 0.080 0.000 1.215 27 W HN -0.603 7.382 8.180 -0.004 0.193 0.561 28 T N 1.000 115.781 114.554 0.379 0.000 2.771 28 T HA 0.121 4.554 4.350 0.138 0.000 0.290 28 T C 1.022 175.797 174.700 0.126 0.000 1.005 28 T CA -1.575 60.603 62.100 0.130 0.000 0.944 28 T CB 2.007 70.836 68.868 -0.064 0.000 1.147 28 T HN -0.174 8.371 8.240 0.509 0.000 0.534 29 Q N -1.575 118.266 119.800 0.068 0.000 2.364 29 Q HA -0.271 4.142 4.340 0.123 0.000 0.209 29 Q C 0.895 176.936 176.000 0.068 0.000 0.977 29 Q CA 2.785 58.636 55.803 0.080 0.000 0.885 29 Q CB -0.112 28.655 28.738 0.049 0.000 0.941 29 Q HN 0.501 8.794 8.270 0.039 0.000 0.464 30 E N -1.998 118.204 120.200 0.004 0.000 2.162 30 E HA -0.157 4.206 4.350 0.023 0.000 0.193 30 E C 1.467 178.079 176.600 0.019 0.000 0.953 30 E CA 1.685 58.075 56.400 -0.017 0.000 0.849 30 E CB 0.349 29.991 29.700 -0.095 0.000 0.810 30 E HN -0.668 7.609 8.360 -0.045 0.057 0.470 31 H N 1.385 120.439 119.070 -0.026 0.000 2.289 31 H HA -0.414 4.011 4.556 -0.218 0.000 0.296 31 H C 2.319 177.528 175.328 -0.198 0.000 1.091 31 H CA 3.304 59.240 56.048 -0.186 0.000 1.274 31 H CB 0.428 30.043 29.762 -0.245 0.000 1.364 31 H HN -0.713 7.499 8.280 -0.113 0.000 0.490 32 V N -2.008 118.004 119.914 0.163 0.000 2.453 32 V HA -0.511 3.784 4.120 0.292 0.000 0.252 32 V C 1.878 178.122 176.094 0.250 0.000 1.068 32 V CA 4.321 66.785 62.300 0.272 0.000 1.070 32 V CB -0.360 31.688 31.823 0.375 0.000 0.664 32 V HN -0.265 8.073 8.190 0.247 0.000 0.461 33 R N -2.039 118.564 120.500 0.172 0.000 2.080 33 R HA -0.246 4.201 4.340 0.179 0.000 0.222 33 R C 2.373 178.723 176.300 0.083 0.000 1.107 33 R CA 3.273 59.459 56.100 0.142 0.000 0.980 33 R CB -0.158 30.212 30.300 0.118 0.000 0.879 33 R HN -0.525 7.685 8.270 0.146 0.148 0.439 34 Q N -0.277 119.555 119.800 0.054 0.000 2.020 34 Q HA -0.223 4.132 4.340 0.025 0.000 0.202 34 Q C 2.220 178.239 176.000 0.032 0.000 0.982 34 Q CA 2.680 58.497 55.803 0.023 0.000 0.838 34 Q CB -0.528 28.211 28.738 0.002 0.000 0.899 34 Q HN 0.070 8.298 8.270 0.055 0.075 0.423 35 W N 0.501 121.662 121.300 -0.231 0.000 2.350 35 W HA -0.323 4.277 4.660 -0.101 0.000 0.289 35 W C 1.444 177.990 176.519 0.045 0.000 1.215 35 W CA 3.988 61.224 57.345 -0.181 0.000 1.236 35 W CB -0.291 28.796 29.460 -0.623 0.000 1.130 35 W HN 0.540 8.713 8.180 -0.012 0.000 0.541 36 L N -0.414 120.730 121.223 -0.132 0.000 1.961 36 L HA -0.497 3.368 4.340 -0.792 0.000 0.210 36 L C 1.875 178.565 176.870 -0.301 0.000 1.072 36 L CA 3.654 58.275 54.840 -0.364 0.000 0.749 36 L CB -0.349 41.637 42.059 -0.120 0.000 0.889 36 L HN -0.739 7.442 8.230 0.103 0.111 0.432 37 E N -2.269 117.859 120.200 -0.120 0.000 2.267 37 E HA -0.460 3.828 4.350 -0.103 0.000 0.197 37 E C 2.468 179.002 176.600 -0.111 0.000 0.998 37 E CA 3.021 59.368 56.400 -0.089 0.000 0.830 37 E CB -0.407 29.281 29.700 -0.020 0.000 0.751 37 E HN -0.476 7.853 8.360 -0.053 0.000 0.491 38 W N 1.774 122.881 121.300 -0.321 0.000 2.418 38 W HA -0.345 4.162 4.660 -0.256 0.000 0.319 38 W C 0.966 177.191 176.519 -0.491 0.000 1.183 38 W CA 4.072 61.209 57.345 -0.347 0.000 1.327 38 W CB -0.341 28.930 29.460 -0.316 0.000 1.163 38 W HN -0.230 7.802 8.180 -0.009 0.143 0.479 39 A N -1.255 120.960 122.820 -1.007 0.000 2.032 39 A HA -0.413 2.545 4.320 -2.271 0.000 0.221 39 A C 2.271 179.334 177.584 -0.868 0.000 1.165 39 A CA 3.069 54.266 52.037 -1.399 0.000 0.645 39 A CB -0.817 17.517 19.000 -1.111 0.000 0.807 39 A HN -0.030 7.706 8.150 -0.690 0.000 0.453 40 I N -2.286 117.960 120.570 -0.540 0.000 2.233 40 I HA -0.535 3.493 4.170 -0.236 0.000 0.243 40 I C 1.999 177.940 176.117 -0.293 0.000 1.093 40 I CA 3.954 65.069 61.300 -0.310 0.000 1.380 40 I CB -0.009 37.871 38.000 -0.200 0.000 1.067 40 I HN -0.347 7.522 8.210 -0.514 0.032 0.413 41 K N -1.810 118.400 120.400 -0.317 0.000 2.365 41 K HA -0.185 4.031 4.320 -0.173 0.000 0.199 41 K C 1.320 177.726 176.600 -0.325 0.000 1.045 41 K CA 2.734 58.876 56.287 -0.243 0.000 0.962 41 K CB -0.292 32.113 32.500 -0.159 0.000 0.759 41 K HN -0.461 7.517 8.250 -0.333 0.072 0.469 42 E N -0.878 118.958 120.200 -0.606 0.000 2.057 42 E HA -0.169 3.917 4.350 -0.440 0.000 0.190 42 E C 1.080 177.391 176.600 -0.481 0.000 0.969 42 E CA 1.965 57.939 56.400 -0.709 0.000 0.812 42 E CB 0.881 29.733 29.700 -1.414 0.000 0.777 42 E HN -0.027 7.726 8.360 -0.773 0.142 0.455 43 Y N -3.258 116.831 120.300 -0.351 0.000 2.471 43 Y HA -0.087 4.363 4.550 -0.167 0.000 0.286 43 Y C -0.318 175.495 175.900 -0.144 0.000 1.188 43 Y CA -0.896 57.076 58.100 -0.213 0.000 1.286 43 Y CB -0.513 37.821 38.460 -0.210 0.000 1.072 43 Y HN -0.163 7.465 8.280 -0.887 0.121 0.517 44 S N -3.917 111.739 115.700 -0.074 0.000 3.628 44 S HA -0.396 4.080 4.470 -0.100 -0.065 0.373 44 S C -0.689 173.877 174.600 -0.057 0.000 0.968 44 S CA 0.625 58.781 58.200 -0.072 0.000 1.215 44 S CB -1.981 61.186 63.200 -0.055 0.000 0.912 44 S HN -0.629 7.480 8.310 -0.176 0.095 0.495 45 L N -1.882 119.308 121.223 -0.057 0.000 2.418 45 L HA -0.032 4.297 4.340 -0.018 0.000 0.265 45 L C -0.007 176.833 176.870 -0.050 0.000 1.143 45 L CA -0.076 54.744 54.840 -0.033 0.000 0.809 45 L CB 1.038 43.083 42.059 -0.022 0.000 1.124 45 L HN -0.183 7.869 8.230 -0.097 0.121 0.456 46 M N 0.210 119.787 119.600 -0.039 0.000 2.664 46 M HA 0.186 4.650 4.480 -0.027 0.000 0.279 46 M C -1.130 175.166 176.300 -0.008 0.000 1.275 46 M CA -0.728 54.553 55.300 -0.032 0.000 0.829 46 M CB 4.243 36.813 32.600 -0.050 0.000 1.727 46 M HN -0.204 8.065 8.290 -0.035 0.000 0.459 47 E N -4.190 116.012 120.200 0.002 0.000 2.791 47 E HA -0.351 4.011 4.350 0.019 0.000 0.271 47 E C -1.328 175.299 176.600 0.044 0.000 1.044 47 E CA 0.902 57.313 56.400 0.019 0.000 0.814 47 E CB -1.659 28.048 29.700 0.011 0.000 1.400 47 E HN 0.259 8.618 8.360 -0.003 0.000 0.423 48 I N -0.981 119.621 120.570 0.053 0.000 2.392 48 I HA 0.137 4.374 4.170 0.112 0.000 0.295 48 I C -1.306 174.887 176.117 0.127 0.000 0.985 48 I CA -1.439 59.919 61.300 0.096 0.000 1.221 48 I CB 2.478 40.525 38.000 0.079 0.000 1.366 48 I HN -0.753 7.444 8.210 0.035 0.034 0.467 49 D N 9.318 129.829 120.400 0.185 0.000 2.500 49 D HA 0.226 4.960 4.640 0.157 0.000 0.219 49 D C 0.977 177.480 176.300 0.339 0.000 1.137 49 D CA -1.480 52.645 54.000 0.208 0.000 0.946 49 D CB -0.158 40.748 40.800 0.176 0.000 1.022 49 D HN 0.315 8.698 8.370 0.199 0.107 0.518 50 T N 4.934 119.656 114.554 0.280 0.000 2.929 50 T HA -0.280 4.364 4.350 0.491 0.000 0.271 50 T C 1.240 176.147 174.700 0.345 0.000 1.085 50 T CA 2.851 65.156 62.100 0.342 0.000 1.125 50 T CB -0.338 68.638 68.868 0.181 0.000 0.874 50 T HN -0.067 8.287 8.240 0.190 0.000 0.494 51 S N 2.704 118.541 115.700 0.228 0.000 2.382 51 S HA -0.271 4.274 4.470 0.124 0.000 0.228 51 S C 1.987 176.650 174.600 0.104 0.000 1.027 51 S CA 2.389 60.675 58.200 0.144 0.000 0.991 51 S CB -0.657 62.598 63.200 0.093 0.000 0.823 51 S HN -0.358 8.034 8.310 0.201 0.039 0.469 52 F N 3.022 122.935 119.950 -0.063 0.000 2.236 52 F HA -0.288 4.091 4.527 -0.247 0.000 0.302 52 F C 0.071 175.573 175.800 -0.498 0.000 1.073 52 F CA 2.838 60.627 58.000 -0.351 0.000 1.336 52 F CB 0.467 39.113 39.000 -0.590 0.000 1.040 52 F HN -0.670 7.793 8.300 0.294 0.013 0.507 53 F N -5.658 114.428 119.950 0.225 0.000 2.772 53 F HA 0.205 4.818 4.527 0.144 0.000 0.302 53 F C 0.774 176.641 175.800 0.113 0.000 1.136 53 F CA -1.177 56.929 58.000 0.177 0.000 1.322 53 F CB -0.896 38.257 39.000 0.254 0.000 0.967 53 F HN -0.668 7.720 8.300 0.406 0.155 0.513 54 Q N 1.308 121.207 119.800 0.165 0.000 2.291 54 Q HA -0.273 4.152 4.340 0.142 0.000 0.205 54 Q C -0.512 175.535 176.000 0.079 0.000 0.970 54 Q CA 2.957 58.826 55.803 0.110 0.000 0.876 54 Q CB 0.052 28.821 28.738 0.051 0.000 0.935 54 Q HN 0.019 8.154 8.270 0.084 0.185 0.455 55 N N -4.918 113.816 118.700 0.057 0.000 2.475 55 N HA 0.023 4.906 4.740 0.058 -0.109 0.272 55 N C -1.580 173.964 175.510 0.058 0.000 1.482 55 N CA -1.242 51.833 53.050 0.041 0.000 0.863 55 N CB 0.046 38.529 38.487 -0.006 0.000 1.400 55 N HN -0.162 8.200 8.380 0.037 0.040 0.489 56 M N 3.623 123.303 119.600 0.133 0.000 2.111 56 M HA 0.236 4.931 4.480 0.097 -0.156 0.351 56 M C -1.311 175.115 176.300 0.209 0.000 1.214 56 M CA -0.210 55.193 55.300 0.171 0.000 1.120 56 M CB 0.759 33.532 32.600 0.288 0.000 1.443 56 M HN -0.928 7.376 8.290 0.186 0.098 0.429 57 D N 3.635 124.125 120.400 0.149 0.000 2.419 57 D HA -0.123 4.619 4.640 0.170 0.000 0.236 57 D C 1.367 177.787 176.300 0.200 0.000 1.165 57 D CA 0.089 54.184 54.000 0.158 0.000 0.882 57 D CB 0.649 41.511 40.800 0.104 0.000 1.201 57 D HN -0.436 8.142 8.370 0.107 -0.145 0.443 58 G N -0.217 108.731 108.800 0.246 0.000 2.547 58 G HA2 -0.500 3.673 3.960 0.354 0.000 0.221 58 G HA3 -0.500 3.820 3.960 0.258 -0.205 0.221 58 G C 1.318 176.286 174.900 0.113 0.000 1.140 58 G CA 2.294 47.544 45.100 0.250 0.000 0.760 58 G HN 0.509 8.877 8.290 0.257 0.076 0.583 59 K N 1.482 121.931 120.400 0.082 0.000 2.032 59 K HA -0.366 3.958 4.320 0.007 0.000 0.209 59 K C 2.351 178.989 176.600 0.063 0.000 1.048 59 K CA 3.150 59.463 56.287 0.043 0.000 0.927 59 K CB -0.505 32.016 32.500 0.035 0.000 0.712 59 K HN 0.053 8.349 8.250 0.096 0.012 0.441 60 E N -2.826 117.428 120.200 0.090 0.000 2.418 60 E HA -0.212 4.180 4.350 0.069 0.000 0.197 60 E C 1.982 178.665 176.600 0.139 0.000 1.026 60 E CA 1.771 58.227 56.400 0.093 0.000 0.862 60 E CB -0.241 29.508 29.700 0.082 0.000 0.799 60 E HN -0.342 8.274 8.360 0.098 -0.198 0.518 61 L N -1.531 119.805 121.223 0.188 0.000 2.249 61 L HA -0.071 4.457 4.340 0.312 0.000 0.207 61 L C 0.330 177.351 176.870 0.251 0.000 1.090 61 L CA 1.803 56.812 54.840 0.281 0.000 0.802 61 L CB 0.310 42.586 42.059 0.360 0.000 0.947 61 L HN -0.736 7.388 8.230 0.168 0.206 0.453 62 C N -4.083 115.290 119.300 0.121 0.000 2.514 62 C HA -0.098 4.414 4.460 0.087 0.000 0.271 62 C C 1.002 176.049 174.990 0.096 0.000 1.399 62 C CA 0.998 60.056 59.018 0.066 0.000 1.765 62 C CB 0.610 28.320 27.740 -0.050 0.000 1.893 62 C HN -0.358 7.826 8.230 0.088 0.099 0.531 63 K N -2.414 118.045 120.400 0.099 0.000 2.262 63 K HA -0.064 4.297 4.320 0.069 0.000 0.200 63 K C 0.540 177.209 176.600 0.114 0.000 1.049 63 K CA 0.594 56.932 56.287 0.084 0.000 0.979 63 K CB 0.038 32.572 32.500 0.057 0.000 0.773 63 K HN -0.836 7.432 8.250 0.100 0.041 0.474 64 M N 0.912 120.596 119.600 0.140 0.000 2.252 64 M HA -0.298 4.354 4.480 0.053 -0.140 0.329 64 M C -0.679 175.790 176.300 0.283 0.000 1.101 64 M CA 1.233 56.598 55.300 0.109 0.000 1.117 64 M CB 0.120 32.601 32.600 -0.199 0.000 1.563 64 M HN -0.617 7.763 8.290 0.150 0.000 0.445 65 N N 0.971 119.816 118.700 0.242 0.000 2.619 65 N HA 0.306 5.212 4.740 0.277 0.000 0.294 65 N C 0.077 175.793 175.510 0.344 0.000 1.279 65 N CA -1.309 51.900 53.050 0.264 0.000 0.867 65 N CB 1.756 40.329 38.487 0.144 0.000 1.329 65 N HN -0.287 8.415 8.380 0.144 -0.235 0.557 66 K N 1.142 121.678 120.400 0.227 0.000 2.074 66 K HA -0.390 4.061 4.320 0.218 0.000 0.209 66 K C 1.977 178.684 176.600 0.177 0.000 1.048 66 K CA 4.030 60.430 56.287 0.189 0.000 0.926 66 K CB -0.088 32.470 32.500 0.097 0.000 0.713 66 K HN 0.511 8.861 8.250 0.166 0.000 0.444 67 E N -2.794 117.481 120.200 0.125 0.000 2.015 67 E HA -0.350 4.040 4.350 0.067 0.000 0.191 67 E C 1.722 178.357 176.600 0.060 0.000 0.991 67 E CA 3.544 59.992 56.400 0.079 0.000 0.802 67 E CB -0.344 29.390 29.700 0.057 0.000 0.759 67 E HN 0.075 8.497 8.360 0.118 0.009 0.447 68 D N -1.767 118.666 120.400 0.055 0.000 2.190 68 D HA -0.269 4.345 4.640 -0.043 0.000 0.200 68 D C 1.514 177.733 176.300 -0.135 0.000 0.992 68 D CA 2.465 56.446 54.000 -0.033 0.000 0.854 68 D CB -0.520 40.266 40.800 -0.024 0.000 0.936 68 D HN -0.202 8.217 8.370 0.082 0.000 0.462 69 F N -1.434 118.535 119.950 0.032 0.000 2.293 69 F HA -0.168 4.445 4.527 0.142 0.000 0.297 69 F C 1.250 177.043 175.800 -0.012 0.000 1.089 69 F CA 3.172 61.220 58.000 0.080 0.000 1.377 69 F CB 0.559 39.653 39.000 0.156 0.000 1.051 69 F HN 0.031 8.385 8.300 0.274 0.110 0.511 70 L N -1.253 120.060 121.223 0.150 0.000 2.362 70 L HA -0.103 4.499 4.340 0.097 -0.204 0.219 70 L C 1.315 178.163 176.870 -0.035 0.000 1.134 70 L CA 1.813 56.693 54.840 0.066 0.000 0.807 70 L CB -0.275 41.818 42.059 0.058 0.000 0.927 70 L HN -0.255 7.865 8.230 0.160 0.206 0.447 71 R N -4.791 115.616 120.500 -0.155 0.000 2.313 71 R HA -0.124 4.135 4.340 -0.135 0.000 0.199 71 R C -0.190 175.811 176.300 -0.499 0.000 0.958 71 R CA 1.388 57.328 56.100 -0.267 0.000 1.047 71 R CB -0.083 30.055 30.300 -0.269 0.000 0.955 71 R HN -0.517 7.511 8.270 -0.155 0.150 0.481 72 A N -1.827 120.730 122.820 -0.439 0.000 1.937 72 A HA 0.168 4.282 4.320 -0.343 0.000 0.198 72 A C -1.900 175.701 177.584 0.027 0.000 1.635 72 A CA 0.398 52.218 52.037 -0.362 0.000 1.111 72 A CB 2.828 21.428 19.000 -0.667 0.000 1.165 72 A HN -0.091 7.715 8.150 -0.241 0.199 0.460 73 T N -1.179 113.445 114.554 0.118 0.000 2.916 73 T HA 0.478 4.904 4.350 0.126 0.000 0.292 73 T C -0.717 174.046 174.700 0.104 0.000 1.055 73 T CA -1.854 60.337 62.100 0.151 0.000 1.009 73 T CB 2.144 71.145 68.868 0.222 0.000 1.118 73 T HN 0.191 8.391 8.240 0.112 0.107 0.497 74 T N 4.714 119.321 114.554 0.089 0.000 2.795 74 T HA -0.124 4.263 4.350 0.062 0.000 0.314 74 T C 1.486 176.241 174.700 0.093 0.000 1.069 74 T CA -0.068 62.079 62.100 0.079 0.000 1.071 74 T CB 1.114 70.027 68.868 0.074 0.000 0.988 74 T HN 0.157 8.449 8.240 0.087 0.000 0.543 75 L N 6.247 127.520 121.223 0.084 0.000 1.989 75 L HA -0.288 4.086 4.340 0.056 0.000 0.211 75 L C 0.812 177.726 176.870 0.073 0.000 1.071 75 L CA 3.445 58.327 54.840 0.070 0.000 0.749 75 L CB -0.094 42.000 42.059 0.059 0.000 0.890 75 L HN 0.360 8.635 8.230 0.074 0.000 0.431 76 Y N -0.686 119.605 120.300 -0.016 0.000 2.069 76 Y HA -0.568 3.960 4.550 -0.036 0.000 0.278 76 Y C 1.152 177.023 175.900 -0.048 0.000 1.175 76 Y CA 4.513 62.593 58.100 -0.033 0.000 1.134 76 Y CB -0.544 37.896 38.460 -0.033 0.000 0.965 76 Y HN -0.479 7.932 8.280 0.217 0.000 0.498 77 N N -3.295 115.538 118.700 0.223 0.000 2.244 77 N HA -0.283 4.526 4.740 0.116 0.000 0.183 77 N C 2.299 177.789 175.510 -0.034 0.000 1.016 77 N CA 3.058 56.169 53.050 0.101 0.000 0.866 77 N CB -1.085 37.464 38.487 0.105 0.000 0.980 77 N HN 0.029 8.566 8.380 0.262 0.000 0.430 78 T N 2.813 117.358 114.554 -0.015 0.000 2.833 78 T HA -0.365 3.910 4.350 -0.124 0.000 0.269 78 T C 2.077 176.695 174.700 -0.137 0.000 1.054 78 T CA 5.195 67.256 62.100 -0.065 0.000 1.135 78 T CB -0.441 68.446 68.868 0.032 0.000 0.869 78 T HN 0.299 8.450 8.240 0.039 0.113 0.466 79 E N 0.923 121.035 120.200 -0.146 0.000 2.112 79 E HA -0.151 4.122 4.350 -0.129 0.000 0.190 79 E C 2.527 179.009 176.600 -0.198 0.000 0.979 79 E CA 3.258 59.552 56.400 -0.177 0.000 0.814 79 E CB -0.075 29.486 29.700 -0.232 0.000 0.762 79 E HN -0.465 7.678 8.360 -0.140 0.133 0.460 80 V N 0.849 120.619 119.914 -0.240 0.000 2.283 80 V HA -0.400 3.561 4.120 -0.265 0.000 0.243 80 V C 1.964 178.014 176.094 -0.073 0.000 1.039 80 V CA 4.421 66.582 62.300 -0.231 0.000 1.016 80 V CB -0.250 31.397 31.823 -0.294 0.000 0.650 80 V HN -0.683 7.263 8.190 -0.253 0.092 0.449 81 L N -1.253 119.925 121.223 -0.075 0.000 1.989 81 L HA -0.455 4.047 4.340 0.269 0.000 0.211 81 L C 2.515 179.417 176.870 0.053 0.000 1.071 81 L CA 3.397 58.264 54.840 0.044 0.000 0.749 81 L CB -0.846 41.090 42.059 -0.205 0.000 0.890 81 L HN 0.116 8.266 8.230 -0.134 0.000 0.431 82 L N -2.818 118.305 121.223 -0.167 0.000 2.013 82 L HA -0.434 3.839 4.340 -0.111 0.000 0.212 82 L C 2.555 179.430 176.870 0.009 0.000 1.073 82 L CA 3.238 58.016 54.840 -0.104 0.000 0.753 82 L CB -1.678 40.312 42.059 -0.114 0.000 0.890 82 L HN -0.505 7.565 8.230 -0.266 0.000 0.432 83 S N -1.330 114.373 115.700 0.005 0.000 2.368 83 S HA -0.392 4.084 4.470 0.010 0.000 0.225 83 S C 2.250 176.917 174.600 0.112 0.000 1.030 83 S CA 3.677 61.892 58.200 0.024 0.000 0.999 83 S CB -0.192 62.987 63.200 -0.035 0.000 0.844 83 S HN -0.436 7.850 8.310 -0.040 0.000 0.459 84 H N 2.932 122.071 119.070 0.115 0.000 2.270 84 H HA -0.268 4.434 4.556 0.243 0.000 0.299 84 H C 2.403 177.879 175.328 0.248 0.000 1.077 84 H CA 4.089 60.297 56.048 0.267 0.000 1.294 84 H CB 0.593 30.645 29.762 0.484 0.000 1.371 84 H HN 0.127 8.459 8.280 0.265 0.107 0.491 85 L N -1.738 119.674 121.223 0.315 0.000 2.187 85 L HA -0.403 3.907 4.340 -0.049 0.000 0.213 85 L C 1.910 178.760 176.870 -0.033 0.000 1.100 85 L CA 3.310 58.175 54.840 0.042 0.000 0.765 85 L CB -0.253 41.802 42.059 -0.008 0.000 0.904 85 L HN 0.552 9.040 8.230 0.431 0.000 0.437 86 S N -0.828 114.889 115.700 0.029 0.000 2.370 86 S HA -0.374 4.090 4.470 -0.010 0.000 0.226 86 S C 2.243 176.853 174.600 0.016 0.000 1.033 86 S CA 3.726 61.934 58.200 0.014 0.000 1.011 86 S CB -0.434 62.787 63.200 0.034 0.000 0.852 86 S HN -0.219 8.003 8.310 0.075 0.133 0.457 87 Y N 2.264 122.507 120.300 -0.096 0.000 2.153 87 Y HA -0.249 4.251 4.550 -0.084 0.000 0.289 87 Y C 2.034 177.854 175.900 -0.134 0.000 1.127 87 Y CA 2.986 61.021 58.100 -0.108 0.000 1.131 87 Y CB -0.104 38.284 38.460 -0.119 0.000 0.995 87 Y HN -0.711 7.648 8.280 0.131 0.000 0.505 88 L N -1.179 119.850 121.223 -0.322 0.000 2.129 88 L HA -0.466 3.528 4.340 -0.575 0.000 0.212 88 L C 2.241 178.853 176.870 -0.431 0.000 1.087 88 L CA 3.843 58.421 54.840 -0.437 0.000 0.757 88 L CB -0.784 41.084 42.059 -0.317 0.000 0.896 88 L HN -0.467 7.697 8.230 -0.111 0.000 0.434 89 R N -2.682 117.620 120.500 -0.331 0.000 2.092 89 R HA -0.189 3.953 4.340 -0.331 0.000 0.231 89 R C 1.328 177.486 176.300 -0.237 0.000 1.119 89 R CA 2.220 58.153 56.100 -0.279 0.000 0.970 89 R CB 0.248 30.434 30.300 -0.190 0.000 0.864 89 R HN -0.040 7.952 8.270 -0.261 0.121 0.440 90 E N -1.689 118.373 120.200 -0.231 0.000 2.336 90 E HA 0.122 4.382 4.350 -0.149 0.000 0.214 90 E C -1.538 174.904 176.600 -0.263 0.000 1.144 90 E CA -0.474 55.815 56.400 -0.185 0.000 1.294 90 E CB -0.459 29.183 29.700 -0.097 0.000 1.263 90 E HN -0.585 7.532 8.360 -0.236 0.102 0.439 91 S N -2.082 113.416 115.700 -0.336 0.000 2.626 91 S HA 0.233 4.552 4.470 -0.252 0.000 0.275 91 S C -2.202 172.240 174.600 -0.264 0.000 1.175 91 S CA -0.180 57.809 58.200 -0.351 0.000 0.982 91 S CB 2.104 64.913 63.200 -0.651 0.000 1.093 91 S HN -0.830 7.184 8.310 -0.324 0.102 0.472 92 S N 4.946 120.540 115.700 -0.176 0.000 2.474 92 S HA 0.253 4.630 4.470 -0.155 0.000 0.224 92 S C -0.030 174.514 174.600 -0.094 0.000 1.209 92 S CA -0.473 57.645 58.200 -0.136 0.000 1.212 92 S CB 0.274 63.405 63.200 -0.115 0.000 1.137 92 S HN 0.303 8.523 8.310 -0.150 0.000 0.446 93 S N -0.324 115.322 115.700 -0.090 0.000 3.521 93 S HA -0.245 4.199 4.470 -0.044 0.000 0.328 93 S C -0.073 174.502 174.600 -0.040 0.000 1.165 93 S CA 1.025 59.194 58.200 -0.052 0.000 0.941 93 S CB -0.662 62.514 63.200 -0.040 0.000 0.951 93 S HN 0.192 8.431 8.310 -0.118 0.000 0.539 94 G N 1.183 109.953 108.800 -0.049 0.000 2.820 94 G HA2 0.483 4.427 3.960 -0.026 0.000 0.291 94 G HA3 0.483 4.418 3.960 -0.040 0.000 0.291 94 G C -2.669 172.218 174.900 -0.021 0.000 1.323 94 G CA -1.384 43.695 45.100 -0.034 0.000 1.055 94 G HN -0.251 7.962 8.290 -0.069 0.035 0.520 95 P HA 0.129 4.551 4.420 0.004 0.000 0.273 95 P C -1.192 176.109 177.300 0.001 0.000 1.250 95 P CA -0.527 62.571 63.100 -0.003 0.000 0.793 95 P CB 0.794 32.492 31.700 -0.003 0.000 1.011 96 S N 0.073 115.781 115.700 0.013 0.000 2.554 96 S HA 0.132 4.617 4.470 0.024 0.000 0.278 96 S C 0.175 174.782 174.600 0.012 0.000 1.242 96 S CA -0.516 57.697 58.200 0.021 0.000 1.051 96 S CB 0.400 63.621 63.200 0.035 0.000 0.986 96 S HN -0.034 8.285 8.310 0.014 0.000 0.502 97 S N 3.385 119.091 115.700 0.011 0.000 2.634 97 S HA -0.009 4.461 4.470 0.001 0.000 0.254 97 S C 0.554 175.158 174.600 0.006 0.000 1.299 97 S CA -0.064 58.139 58.200 0.005 0.000 0.974 97 S CB 0.238 63.440 63.200 0.003 0.000 1.001 97 S HN 0.293 8.613 8.310 0.016 0.000 0.584 98 G N 0.000 108.802 108.800 0.003 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 98 G CA 0.000 45.102 45.100 0.003 0.000 0.502 98 G HN 0.000 8.291 8.290 0.001 0.000 0.925