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 1x4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKVK ERRPFLASEC TELPKAEKWR RQIIGEISKK VAQIQNAGLG DATA SEQUENCE EFRIRDLNDE INKLLREKGH WEVRIKELGG PDYGKVSGPS SG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -1.277 114.424 115.700 0.002 0.000 2.618 2 S HA 0.294 4.766 4.470 0.003 0.000 0.277 2 S C -1.172 173.430 174.600 0.003 0.000 1.138 2 S CA -0.288 57.913 58.200 0.003 0.000 0.844 2 S CB 1.570 64.771 63.200 0.003 0.000 1.127 2 S HN -0.092 8.219 8.310 0.002 0.000 0.474 3 S N 1.052 116.754 115.700 0.004 0.000 2.508 3 S HA 0.292 4.764 4.470 0.003 0.000 0.284 3 S C -0.358 174.245 174.600 0.004 0.000 1.192 3 S CA -0.210 57.992 58.200 0.004 0.000 1.070 3 S CB 0.062 63.265 63.200 0.005 0.000 1.004 3 S HN 0.256 8.568 8.310 0.004 0.000 0.493 4 G N 4.108 112.910 108.800 0.003 0.000 2.902 4 G HA2 0.069 4.031 3.960 0.004 0.000 0.293 4 G HA3 0.069 4.030 3.960 0.002 0.000 0.293 4 G C -1.764 173.137 174.900 0.002 0.000 3.296 4 G CA 0.389 45.490 45.100 0.003 0.000 0.614 4 G HN 0.088 8.380 8.290 0.003 0.000 0.354 5 S N 2.257 117.959 115.700 0.003 0.000 2.540 5 S HA 0.384 4.854 4.470 0.000 0.000 0.275 5 S C -0.876 173.726 174.600 0.003 0.000 1.123 5 S CA -0.143 58.059 58.200 0.002 0.000 0.907 5 S CB 1.619 64.820 63.200 0.003 0.000 1.081 5 S HN 0.118 8.431 8.310 0.004 0.000 0.476 6 S N 1.121 116.821 115.700 0.001 0.000 2.638 6 S HA 0.264 4.736 4.470 0.004 0.000 0.274 6 S C -0.497 174.102 174.600 -0.001 0.000 1.157 6 S CA 0.039 58.239 58.200 0.001 0.000 0.826 6 S CB 1.044 64.242 63.200 -0.003 0.000 1.139 6 S HN 0.065 8.375 8.310 -0.001 0.000 0.474 7 G N 0.323 109.122 108.800 -0.001 0.000 2.545 7 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.279 7 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.279 7 G C -0.096 174.805 174.900 0.002 0.000 1.131 7 G CA -0.278 44.821 45.100 -0.002 0.000 1.100 7 G HN 0.095 8.386 8.290 0.002 0.000 0.525 8 K N -1.285 119.120 120.400 0.007 0.000 2.412 8 K HA 0.336 4.660 4.320 0.007 0.000 0.202 8 K C 0.137 176.744 176.600 0.013 0.000 1.102 8 K CA 0.145 56.438 56.287 0.009 0.000 1.027 8 K CB 1.049 33.555 32.500 0.011 0.000 0.931 8 K HN 0.253 8.509 8.250 0.010 0.000 0.557 9 V N -0.581 119.343 119.914 0.017 0.000 3.174 9 V HA 0.080 4.211 4.120 0.019 0.000 0.280 9 V C -1.653 174.460 176.094 0.032 0.000 1.554 9 V CA -0.489 61.825 62.300 0.023 0.000 1.016 9 V CB 1.760 33.598 31.823 0.025 0.000 1.197 9 V HN -0.650 7.550 8.190 0.016 0.000 0.453 10 K N 3.610 124.032 120.400 0.038 0.000 2.230 10 K HA 0.064 4.412 4.320 0.046 0.000 0.253 10 K C -0.954 175.699 176.600 0.088 0.000 1.008 10 K CA -0.309 56.011 56.287 0.056 0.000 0.910 10 K CB 0.477 33.010 32.500 0.056 0.000 0.994 10 K HN -0.112 8.157 8.250 0.032 0.000 0.495 11 E N 0.823 121.111 120.200 0.147 0.000 2.195 11 E HA 0.114 4.550 4.350 0.144 0.000 0.271 11 E C -0.965 175.782 176.600 0.244 0.000 0.923 11 E CA -0.944 55.584 56.400 0.213 0.000 0.790 11 E CB 1.507 31.392 29.700 0.308 0.000 1.155 11 E HN 0.084 8.535 8.360 0.150 0.000 0.402 12 R N 4.024 124.591 120.500 0.112 0.000 2.221 12 R HA 0.063 4.419 4.340 0.027 0.000 0.327 12 R C 0.068 176.235 176.300 -0.222 0.000 1.033 12 R CA -0.782 55.317 56.100 -0.001 0.000 0.887 12 R CB 0.547 30.846 30.300 -0.002 0.000 1.057 12 R HN 0.248 8.575 8.270 0.095 0.000 0.455 13 R N 5.815 126.011 120.500 -0.506 0.000 2.623 13 R HA 0.001 3.166 4.340 -1.958 0.000 0.271 13 R C -1.327 174.714 176.300 -0.432 0.000 1.043 13 R CA -0.974 54.483 56.100 -1.073 0.000 1.083 13 R CB 0.112 29.825 30.300 -0.979 0.000 0.974 13 R HN 0.238 8.335 8.270 -0.288 0.000 0.436 14 P HA 0.005 4.421 4.420 -0.007 0.000 0.296 14 P C -1.695 175.690 177.300 0.142 0.000 1.295 14 P CA -0.200 62.884 63.100 -0.027 0.000 0.754 14 P CB 0.892 32.609 31.700 0.029 0.000 1.311 15 F N -3.218 116.720 119.950 -0.021 0.000 2.784 15 F HA 0.152 4.690 4.527 0.019 0.000 0.316 15 F C -0.596 175.153 175.800 -0.086 0.000 1.026 15 F CA 0.400 58.387 58.000 -0.022 0.000 1.188 15 F CB 1.808 40.791 39.000 -0.030 0.000 0.999 15 F HN -0.240 8.173 8.300 0.189 0.000 0.605 16 L N 0.284 121.507 121.223 -0.000 0.000 2.277 16 L HA 0.215 4.418 4.340 -0.228 0.000 0.284 16 L C 0.029 176.729 176.870 -0.282 0.000 1.028 16 L CA -1.427 53.327 54.840 -0.144 0.000 0.835 16 L CB 0.535 42.568 42.059 -0.043 0.000 1.215 16 L HN -0.390 7.890 8.230 0.083 0.000 0.425 17 A N 5.845 128.330 122.820 -0.558 0.000 2.093 17 A HA -0.384 3.111 4.320 -1.375 0.000 0.222 17 A C 1.299 178.672 177.584 -0.352 0.000 1.162 17 A CA 2.985 54.530 52.037 -0.820 0.000 0.655 17 A CB -0.664 17.814 19.000 -0.870 0.000 0.805 17 A HN 0.832 8.638 8.150 -0.574 0.000 0.461 18 S N -3.588 111.982 115.700 -0.217 0.000 2.377 18 S HA -0.299 4.120 4.470 -0.084 0.000 0.223 18 S C 2.133 176.711 174.600 -0.037 0.000 1.030 18 S CA 3.191 61.330 58.200 -0.101 0.000 0.970 18 S CB -0.446 62.701 63.200 -0.087 0.000 0.830 18 S HN -0.102 8.007 8.310 -0.239 0.057 0.473 19 E N 1.198 121.379 120.200 -0.031 0.000 2.097 19 E HA -0.260 4.101 4.350 0.018 0.000 0.196 19 E C 0.847 177.488 176.600 0.069 0.000 1.000 19 E CA 2.073 58.485 56.400 0.020 0.000 0.804 19 E CB -0.075 29.641 29.700 0.027 0.000 0.740 19 E HN -0.194 8.023 8.360 -0.066 0.102 0.454 20 C N 1.414 120.782 119.300 0.113 0.000 2.551 20 C HA -0.045 4.541 4.460 0.210 0.000 0.369 20 C C 0.347 175.448 174.990 0.185 0.000 1.154 20 C CA 0.213 59.366 59.018 0.225 0.000 1.456 20 C CB -1.114 26.910 27.740 0.473 0.000 2.037 20 C HN -0.700 7.564 8.230 0.068 0.006 0.547 21 T N 3.894 118.530 114.554 0.136 0.000 3.366 21 T HA 0.023 4.431 4.350 0.096 0.000 0.249 21 T C -1.200 173.570 174.700 0.118 0.000 1.028 21 T CA 0.117 62.281 62.100 0.106 0.000 0.938 21 T CB 0.188 69.100 68.868 0.073 0.000 1.046 21 T HN -0.274 8.041 8.240 0.125 0.000 0.587 22 E N 0.912 121.210 120.200 0.163 0.000 2.165 22 E HA 0.179 4.594 4.350 0.107 0.000 0.266 22 E C -1.099 175.596 176.600 0.158 0.000 0.889 22 E CA -0.970 55.516 56.400 0.144 0.000 0.756 22 E CB 1.850 31.640 29.700 0.150 0.000 1.131 22 E HN -0.592 7.770 8.360 0.212 0.126 0.411 23 L N 7.112 128.403 121.223 0.114 0.000 1.994 23 L HA 0.045 4.471 4.340 0.142 0.000 0.208 23 L C -1.244 175.682 176.870 0.094 0.000 1.071 23 L CA 4.259 59.166 54.840 0.111 0.000 0.745 23 L CB -1.795 40.311 42.059 0.078 0.000 0.892 23 L HN 0.673 8.958 8.230 0.091 0.000 0.431 24 P HA -0.044 4.379 4.420 0.004 0.000 0.234 24 P C -0.053 177.218 177.300 -0.047 0.000 1.167 24 P CA 1.304 64.407 63.100 0.005 0.000 0.763 24 P CB -0.626 31.071 31.700 -0.005 0.000 0.835 25 K N -3.205 117.201 120.400 0.010 0.000 2.202 25 K HA 0.017 4.193 4.320 -0.241 0.000 0.201 25 K C 1.384 177.947 176.600 -0.062 0.000 1.051 25 K CA 1.621 57.880 56.287 -0.047 0.000 0.977 25 K CB 0.077 32.692 32.500 0.192 0.000 0.792 25 K HN -0.818 7.278 8.250 0.080 0.202 0.469 26 A N -1.267 121.670 122.820 0.195 0.000 2.168 26 A HA -0.136 4.302 4.320 0.196 0.000 0.215 26 A C 1.666 179.299 177.584 0.082 0.000 1.152 26 A CA 2.403 54.619 52.037 0.300 0.000 0.716 26 A CB -0.743 18.630 19.000 0.622 0.000 0.794 26 A HN -0.367 7.917 8.150 0.222 0.000 0.465 27 E N -3.057 117.140 120.200 -0.004 0.000 2.285 27 E HA -0.222 4.158 4.350 0.051 0.000 0.194 27 E C 1.587 178.077 176.600 -0.184 0.000 0.997 27 E CA 2.447 58.830 56.400 -0.029 0.000 0.845 27 E CB 0.070 29.778 29.700 0.014 0.000 0.782 27 E HN -0.282 8.021 8.360 -0.007 0.054 0.491 28 K N -1.116 119.071 120.400 -0.355 0.000 2.284 28 K HA -0.063 4.053 4.320 -0.341 0.000 0.198 28 K C 1.836 178.111 176.600 -0.542 0.000 1.048 28 K CA 1.967 57.962 56.287 -0.488 0.000 0.987 28 K CB 0.130 32.234 32.500 -0.659 0.000 0.800 28 K HN -0.703 7.174 8.250 -0.396 0.135 0.486 29 W N -1.116 119.905 121.300 -0.465 0.000 2.678 29 W HA -0.198 4.143 4.660 -0.531 0.000 0.256 29 W C 1.679 177.769 176.519 -0.715 0.000 1.280 29 W CA 1.351 58.247 57.345 -0.748 0.000 1.345 29 W CB 0.219 28.793 29.460 -1.477 0.000 1.118 29 W HN -0.541 7.274 8.180 -0.608 0.000 0.629 30 R N -2.310 118.014 120.500 -0.293 0.000 2.100 30 R HA -0.264 4.006 4.340 -0.116 0.000 0.220 30 R C 1.290 177.495 176.300 -0.158 0.000 1.091 30 R CA 3.121 59.126 56.100 -0.158 0.000 0.986 30 R CB -0.471 29.788 30.300 -0.069 0.000 0.888 30 R HN -0.571 7.493 8.270 -0.271 0.043 0.444 31 R N -1.159 119.225 120.500 -0.194 0.000 2.090 31 R HA -0.239 3.996 4.340 -0.174 0.000 0.228 31 R C 1.790 178.020 176.300 -0.116 0.000 1.110 31 R CA 2.889 58.886 56.100 -0.170 0.000 0.973 31 R CB -0.766 29.424 30.300 -0.183 0.000 0.869 31 R HN -0.562 7.575 8.270 -0.222 0.000 0.440 32 Q N -0.402 119.334 119.800 -0.107 0.000 2.170 32 Q HA -0.227 4.083 4.340 -0.051 0.000 0.203 32 Q C 2.466 178.454 176.000 -0.019 0.000 0.976 32 Q CA 2.733 58.509 55.803 -0.045 0.000 0.858 32 Q CB -0.544 28.206 28.738 0.019 0.000 0.907 32 Q HN -0.522 7.662 8.270 -0.143 0.000 0.433 33 I N -1.400 119.152 120.570 -0.029 0.000 2.353 33 I HA -0.364 3.814 4.170 0.013 0.000 0.248 33 I C 1.732 177.840 176.117 -0.015 0.000 1.119 33 I CA 3.338 64.635 61.300 -0.005 0.000 1.417 33 I CB 0.050 38.059 38.000 0.015 0.000 1.078 33 I HN -0.820 7.335 8.210 -0.059 0.020 0.421 34 I N -0.173 120.375 120.570 -0.038 0.000 2.163 34 I HA -0.564 3.588 4.170 -0.030 0.000 0.243 34 I C 1.866 177.965 176.117 -0.030 0.000 1.085 34 I CA 4.562 65.838 61.300 -0.040 0.000 1.347 34 I CB -0.568 37.393 38.000 -0.066 0.000 1.044 34 I HN -0.764 7.324 8.210 -0.057 0.088 0.408 35 G N -2.422 106.359 108.800 -0.032 0.000 2.442 35 G HA2 -0.387 3.558 3.960 -0.025 0.000 0.219 35 G HA3 -0.387 3.558 3.960 -0.025 0.000 0.219 35 G C 0.943 175.837 174.900 -0.011 0.000 1.141 35 G CA 2.077 47.163 45.100 -0.023 0.000 0.763 35 G HN -0.364 7.901 8.290 -0.042 0.000 0.554 36 E N 2.045 122.242 120.200 -0.005 0.000 2.047 36 E HA -0.344 4.009 4.350 0.006 0.000 0.191 36 E C 2.539 179.141 176.600 0.003 0.000 0.987 36 E CA 2.724 59.127 56.400 0.005 0.000 0.799 36 E CB -0.111 29.598 29.700 0.014 0.000 0.752 36 E HN -0.855 7.393 8.360 -0.007 0.108 0.449 37 I N -0.228 120.342 120.570 -0.000 0.000 2.118 37 I HA -0.655 3.516 4.170 0.003 0.000 0.241 37 I C 1.777 177.892 176.117 -0.004 0.000 1.070 37 I CA 4.579 65.878 61.300 -0.001 0.000 1.327 37 I CB -0.296 37.701 38.000 -0.005 0.000 1.034 37 I HN -0.252 7.957 8.210 -0.002 0.000 0.405 38 S N -0.170 115.526 115.700 -0.007 0.000 2.351 38 S HA -0.450 4.016 4.470 -0.008 0.000 0.220 38 S C 2.115 176.712 174.600 -0.005 0.000 1.035 38 S CA 3.690 61.886 58.200 -0.008 0.000 1.031 38 S CB -0.184 63.009 63.200 -0.011 0.000 0.928 38 S HN -0.329 7.975 8.310 -0.010 0.000 0.433 39 K N -0.265 120.133 120.400 -0.004 0.000 2.173 39 K HA -0.349 3.970 4.320 -0.003 0.000 0.207 39 K C 2.797 179.397 176.600 0.001 0.000 1.046 39 K CA 2.967 59.253 56.287 -0.001 0.000 0.929 39 K CB -0.443 32.058 32.500 0.001 0.000 0.720 39 K HN -0.490 7.757 8.250 -0.005 0.000 0.453 40 K N -1.840 118.561 120.400 0.001 0.000 2.137 40 K HA -0.127 4.195 4.320 0.004 0.000 0.202 40 K C 2.167 178.766 176.600 -0.002 0.000 1.052 40 K CA 2.660 58.948 56.287 0.002 0.000 0.961 40 K CB 0.192 32.695 32.500 0.006 0.000 0.741 40 K HN -0.575 7.542 8.250 0.001 0.133 0.452 41 V N 0.720 120.632 119.914 -0.004 0.000 2.380 41 V HA -0.496 3.620 4.120 -0.006 0.000 0.251 41 V C 1.932 178.021 176.094 -0.008 0.000 1.063 41 V CA 4.159 66.456 62.300 -0.006 0.000 1.055 41 V CB -0.880 30.939 31.823 -0.006 0.000 0.657 41 V HN 0.161 8.158 8.190 -0.003 0.192 0.455 42 A N -1.366 121.450 122.820 -0.007 0.000 1.845 42 A HA -0.424 3.891 4.320 -0.008 0.000 0.215 42 A C 1.860 179.438 177.584 -0.009 0.000 1.195 42 A CA 3.451 55.483 52.037 -0.007 0.000 0.616 42 A CB -0.837 18.160 19.000 -0.005 0.000 0.832 42 A HN -0.030 8.103 8.150 -0.005 0.014 0.443 43 Q N -2.075 117.720 119.800 -0.008 0.000 2.217 43 Q HA -0.383 3.951 4.340 -0.010 0.000 0.209 43 Q C 2.634 178.623 176.000 -0.020 0.000 0.988 43 Q CA 2.916 58.713 55.803 -0.011 0.000 0.878 43 Q CB -0.305 28.430 28.738 -0.006 0.000 0.909 43 Q HN -0.564 7.703 8.270 -0.005 0.000 0.424 44 I N -1.401 119.158 120.570 -0.018 0.000 2.333 44 I HA -0.300 3.850 4.170 -0.033 0.000 0.246 44 I C 1.467 177.570 176.117 -0.024 0.000 1.106 44 I CA 1.820 63.105 61.300 -0.025 0.000 1.411 44 I CB -0.793 37.196 38.000 -0.019 0.000 1.082 44 I HN -0.531 7.555 8.210 -0.013 0.116 0.420 45 Q N -2.526 117.264 119.800 -0.018 0.000 2.226 45 Q HA -0.274 4.056 4.340 -0.017 0.000 0.204 45 Q C 2.204 178.193 176.000 -0.018 0.000 0.975 45 Q CA 2.011 57.804 55.803 -0.016 0.000 0.866 45 Q CB -0.056 28.675 28.738 -0.012 0.000 0.915 45 Q HN -0.213 7.967 8.270 -0.015 0.081 0.440 46 N N -0.698 117.990 118.700 -0.020 0.000 2.084 46 N HA -0.170 4.561 4.740 -0.016 0.000 0.190 46 N C -0.138 175.356 175.510 -0.027 0.000 1.030 46 N CA 0.981 54.019 53.050 -0.020 0.000 0.849 46 N CB -0.023 38.453 38.487 -0.018 0.000 1.012 46 N HN -0.199 8.143 8.380 -0.019 0.026 0.423 47 A N -3.249 119.548 122.820 -0.038 0.000 2.869 47 A HA -0.193 4.087 4.320 -0.066 0.000 0.280 47 A C -0.638 176.913 177.584 -0.055 0.000 1.458 47 A CA 1.059 53.065 52.037 -0.052 0.000 0.776 47 A CB -1.950 17.025 19.000 -0.041 0.000 1.028 47 A HN -0.441 7.686 8.150 -0.039 0.000 0.547 48 G N -4.537 104.231 108.800 -0.053 0.000 4.424 48 G HA2 0.145 4.077 3.960 -0.048 0.000 0.287 48 G HA3 0.145 4.089 3.960 -0.027 0.000 0.287 48 G C -0.274 174.598 174.900 -0.046 0.000 1.023 48 G CA 0.142 45.216 45.100 -0.044 0.000 0.790 48 G HN 0.251 8.498 8.290 -0.050 0.013 0.468 49 L N -1.926 119.246 121.223 -0.084 0.000 2.575 49 L HA 0.136 4.468 4.340 -0.014 0.000 0.228 49 L C -0.595 176.145 176.870 -0.217 0.000 1.075 49 L CA -0.831 53.963 54.840 -0.077 0.000 0.867 49 L CB 0.717 42.742 42.059 -0.057 0.000 1.097 49 L HN -0.522 7.643 8.230 -0.108 0.000 0.485 50 G N -3.648 104.906 108.800 -0.410 0.000 3.055 50 G HA2 -0.193 3.411 3.960 -0.594 0.000 0.685 50 G HA3 -0.193 2.807 3.960 -1.601 0.000 0.685 50 G C 0.085 174.320 174.900 -1.109 0.000 1.212 50 G CA -0.846 43.682 45.100 -0.954 0.000 0.822 50 G HN -0.776 7.346 8.290 -0.280 0.000 0.610 51 E N 4.261 124.007 120.200 -0.756 0.000 2.119 51 E HA -0.566 3.627 4.350 -0.262 0.000 0.221 51 E C 1.499 177.882 176.600 -0.362 0.000 1.062 51 E CA 3.201 59.363 56.400 -0.396 0.000 0.894 51 E CB -0.280 29.323 29.700 -0.163 0.000 0.785 51 E HN 0.499 8.514 8.360 -0.574 0.000 0.472 52 F N -3.420 116.533 119.950 0.005 0.000 2.111 52 F HA -0.361 4.169 4.527 0.005 0.000 0.300 52 F C 2.261 178.064 175.800 0.006 0.000 1.088 52 F CA 2.367 60.370 58.000 0.005 0.000 1.243 52 F CB -1.515 37.487 39.000 0.005 0.000 0.996 52 F HN -0.208 7.731 8.300 -0.601 0.000 0.483 53 R N -0.902 119.532 120.500 -0.110 0.000 2.061 53 R HA -0.258 4.146 4.340 0.108 0.000 0.230 53 R C 2.370 178.639 176.300 -0.052 0.000 1.140 53 R CA 2.299 58.392 56.100 -0.012 0.000 0.940 53 R CB -0.667 29.599 30.300 -0.056 0.000 0.839 53 R HN -0.157 7.576 8.270 -0.716 0.108 0.429 54 I N -0.082 120.411 120.570 -0.127 0.000 2.236 54 I HA -0.531 3.603 4.170 -0.061 0.000 0.249 54 I C 1.848 177.941 176.117 -0.040 0.000 1.102 54 I CA 4.249 65.500 61.300 -0.082 0.000 1.365 54 I CB -0.660 37.277 38.000 -0.105 0.000 1.051 54 I HN -0.035 8.036 8.210 -0.231 0.000 0.420 55 R N -1.890 118.591 120.500 -0.031 0.000 2.070 55 R HA -0.367 3.971 4.340 -0.003 0.000 0.233 55 R C 2.535 178.846 176.300 0.018 0.000 1.137 55 R CA 2.770 58.871 56.100 0.002 0.000 0.945 55 R CB -1.146 29.168 30.300 0.022 0.000 0.845 55 R HN 0.424 8.648 8.270 -0.055 0.013 0.430 56 D N -0.722 119.698 120.400 0.033 0.000 2.123 56 D HA -0.236 4.429 4.640 0.041 0.000 0.196 56 D C 2.490 178.806 176.300 0.027 0.000 0.992 56 D CA 3.455 57.478 54.000 0.039 0.000 0.833 56 D CB -0.110 40.724 40.800 0.057 0.000 0.954 56 D HN -0.634 7.694 8.370 0.040 0.066 0.455 57 L N -1.352 119.881 121.223 0.017 0.000 1.961 57 L HA -0.507 3.843 4.340 0.017 0.000 0.209 57 L C 2.000 178.876 176.870 0.009 0.000 1.075 57 L CA 3.907 58.754 54.840 0.011 0.000 0.749 57 L CB -0.182 41.878 42.059 0.001 0.000 0.890 57 L HN 0.038 8.266 8.230 0.011 0.008 0.433 58 N N -1.392 117.310 118.700 0.002 0.000 2.133 58 N HA -0.459 4.282 4.740 0.001 0.000 0.193 58 N C 2.429 177.945 175.510 0.010 0.000 1.012 58 N CA 3.003 56.055 53.050 0.003 0.000 0.871 58 N CB -0.799 37.687 38.487 -0.002 0.000 1.011 58 N HN -0.138 8.240 8.380 -0.004 0.000 0.435 59 D N -0.499 119.911 120.400 0.015 0.000 2.123 59 D HA -0.259 4.394 4.640 0.020 0.000 0.196 59 D C 2.221 178.536 176.300 0.025 0.000 0.992 59 D CA 3.326 57.339 54.000 0.022 0.000 0.833 59 D CB 0.128 40.944 40.800 0.027 0.000 0.954 59 D HN -0.096 8.268 8.370 0.015 0.015 0.455 60 E N -0.728 119.488 120.200 0.026 0.000 2.072 60 E HA -0.241 4.131 4.350 0.036 0.000 0.190 60 E C 2.552 179.166 176.600 0.022 0.000 0.982 60 E CA 2.348 58.766 56.400 0.029 0.000 0.803 60 E CB -0.121 29.597 29.700 0.030 0.000 0.755 60 E HN -0.394 7.885 8.360 0.024 0.095 0.453 61 I N 0.033 120.612 120.570 0.015 0.000 2.121 61 I HA -0.618 3.556 4.170 0.008 0.000 0.243 61 I C 1.712 177.833 176.117 0.006 0.000 1.047 61 I CA 3.172 64.477 61.300 0.009 0.000 1.308 61 I CB -1.491 36.512 38.000 0.004 0.000 1.015 61 I HN 0.369 8.587 8.210 0.014 0.000 0.410 62 N N -0.896 117.809 118.700 0.009 0.000 2.084 62 N HA -0.332 4.408 4.740 -0.001 0.000 0.190 62 N C 2.239 177.753 175.510 0.006 0.000 1.030 62 N CA 3.338 56.391 53.050 0.006 0.000 0.849 62 N CB -0.336 38.158 38.487 0.011 0.000 1.012 62 N HN -0.610 7.780 8.380 0.011 -0.003 0.423 63 K N 0.235 120.647 120.400 0.020 0.000 2.160 63 K HA -0.286 4.053 4.320 0.031 0.000 0.206 63 K C 2.769 179.379 176.600 0.016 0.000 1.047 63 K CA 2.645 58.949 56.287 0.029 0.000 0.930 63 K CB -0.380 32.151 32.500 0.051 0.000 0.720 63 K HN -0.813 7.390 8.250 0.024 0.062 0.450 64 L N -1.971 119.261 121.223 0.015 0.000 2.131 64 L HA -0.237 4.119 4.340 0.027 0.000 0.206 64 L C 1.989 178.853 176.870 -0.009 0.000 1.087 64 L CA 2.797 57.646 54.840 0.014 0.000 0.767 64 L CB 0.028 42.096 42.059 0.017 0.000 0.917 64 L HN 0.267 8.394 8.230 0.016 0.113 0.441 65 L N -0.491 120.718 121.223 -0.023 0.000 1.994 65 L HA -0.383 3.935 4.340 -0.036 0.000 0.208 65 L C 1.566 178.366 176.870 -0.116 0.000 1.071 65 L CA 3.241 58.053 54.840 -0.047 0.000 0.745 65 L CB -0.419 41.620 42.059 -0.033 0.000 0.892 65 L HN -0.174 7.965 8.230 -0.013 0.083 0.431 66 R N -2.219 118.207 120.500 -0.123 0.000 2.119 66 R HA -0.511 3.680 4.340 -0.247 0.000 0.246 66 R C 2.421 178.335 176.300 -0.645 0.000 1.146 66 R CA 3.674 59.630 56.100 -0.241 0.000 0.962 66 R CB -0.410 29.868 30.300 -0.037 0.000 0.863 66 R HN 0.248 8.480 8.270 -0.063 0.000 0.442 67 E N -2.473 117.555 120.200 -0.286 0.000 2.077 67 E HA -0.263 4.019 4.350 -0.114 0.000 0.193 67 E C 1.931 178.468 176.600 -0.105 0.000 0.989 67 E CA 2.507 58.812 56.400 -0.158 0.000 0.800 67 E CB -0.587 29.166 29.700 0.089 0.000 0.746 67 E HN -0.607 7.668 8.360 -0.129 0.008 0.452 68 K N 0.019 120.386 120.400 -0.054 0.000 2.002 68 K HA -0.387 4.068 4.320 0.225 0.000 0.209 68 K C 2.205 178.778 176.600 -0.045 0.000 1.048 68 K CA 3.300 59.614 56.287 0.045 0.000 0.930 68 K CB -0.340 32.165 32.500 0.008 0.000 0.714 68 K HN -0.221 7.873 8.250 -0.080 0.108 0.438 69 G N -4.488 104.176 108.800 -0.227 0.000 2.499 69 G HA2 -0.196 3.738 3.960 -0.043 0.000 0.221 69 G HA3 -0.196 3.635 3.960 -0.215 0.000 0.221 69 G C 0.860 175.711 174.900 -0.081 0.000 1.109 69 G CA 2.133 47.133 45.100 -0.168 0.000 0.749 69 G HN -0.209 7.909 8.290 -0.287 0.000 0.568 70 H N -0.598 118.437 119.070 -0.057 0.000 2.451 70 H HA 0.226 4.699 4.556 -0.138 0.000 0.294 70 H C 1.762 176.990 175.328 -0.167 0.000 1.028 70 H CA 0.723 56.661 56.048 -0.184 0.000 1.349 70 H CB 0.227 29.768 29.762 -0.369 0.000 1.444 70 H HN -0.691 7.058 8.280 -0.600 0.171 0.538 71 W N 0.202 121.557 121.300 0.090 0.000 2.423 71 W HA -0.302 4.425 4.660 0.113 0.000 0.321 71 W C 1.794 178.374 176.519 0.102 0.000 1.180 71 W CA 3.460 60.861 57.345 0.094 0.000 1.322 71 W CB -0.030 29.479 29.460 0.082 0.000 1.174 71 W HN 0.151 8.316 8.180 0.111 0.082 0.470 72 E N -2.178 118.231 120.200 0.349 0.000 2.208 72 E HA -0.476 4.085 4.350 0.353 0.000 0.202 72 E C 2.470 179.220 176.600 0.251 0.000 1.014 72 E CA 3.156 59.734 56.400 0.297 0.000 0.819 72 E CB -0.438 29.399 29.700 0.229 0.000 0.735 72 E HN -0.242 8.321 8.360 0.339 0.000 0.469 73 V N -1.813 118.207 119.914 0.176 0.000 2.500 73 V HA -0.232 3.953 4.120 0.108 0.000 0.243 73 V C 1.513 177.672 176.094 0.107 0.000 1.039 73 V CA 2.898 65.269 62.300 0.117 0.000 1.053 73 V CB -0.234 31.638 31.823 0.082 0.000 0.695 73 V HN -0.626 7.637 8.190 0.167 0.028 0.463 74 R N 0.676 121.243 120.500 0.111 0.000 2.200 74 R HA -0.249 4.115 4.340 0.041 0.000 0.234 74 R C 2.598 178.984 176.300 0.142 0.000 1.127 74 R CA 2.465 58.616 56.100 0.084 0.000 0.989 74 R CB -0.850 29.459 30.300 0.015 0.000 0.869 74 R HN -0.033 8.114 8.270 0.121 0.196 0.459 75 I N -1.716 118.975 120.570 0.203 0.000 2.439 75 I HA -0.425 3.865 4.170 0.200 0.000 0.251 75 I C 0.975 177.163 176.117 0.117 0.000 1.139 75 I CA 3.936 65.353 61.300 0.195 0.000 1.438 75 I CB -0.218 37.936 38.000 0.256 0.000 1.085 75 I HN 0.288 8.600 8.210 0.235 0.039 0.427 76 K N 0.680 121.135 120.400 0.091 0.000 2.116 76 K HA -0.237 4.348 4.320 0.026 -0.249 0.203 76 K C 1.792 178.414 176.600 0.037 0.000 1.052 76 K CA 2.606 58.919 56.287 0.043 0.000 0.952 76 K CB 0.058 32.573 32.500 0.025 0.000 0.729 76 K HN -0.336 7.849 8.250 0.111 0.131 0.446 77 E N -1.839 118.387 120.200 0.043 0.000 2.268 77 E HA -0.249 4.114 4.350 0.022 0.000 0.195 77 E C 1.820 178.440 176.600 0.034 0.000 0.995 77 E CA 2.048 58.466 56.400 0.030 0.000 0.836 77 E CB -0.304 29.410 29.700 0.023 0.000 0.763 77 E HN -0.533 7.861 8.360 0.056 0.000 0.491 78 L N -5.199 116.055 121.223 0.051 0.000 2.341 78 L HA -0.065 4.303 4.340 0.046 0.000 0.214 78 L C 0.645 177.541 176.870 0.044 0.000 1.115 78 L CA 0.433 55.305 54.840 0.054 0.000 0.820 78 L CB 0.724 42.833 42.059 0.083 0.000 0.944 78 L HN -0.618 7.502 8.230 0.064 0.149 0.452 79 G N -3.429 105.394 108.800 0.038 0.000 2.155 79 G HA2 -0.118 3.852 3.960 0.017 0.000 0.130 79 G HA3 -0.118 3.857 3.960 0.025 0.000 0.130 79 G C -0.611 174.303 174.900 0.023 0.000 1.027 79 G CA -0.384 44.731 45.100 0.025 0.000 0.705 79 G HN -0.729 7.433 8.290 0.041 0.152 0.496 80 G N 0.773 109.592 108.800 0.031 0.000 2.857 80 G HA2 0.420 4.389 3.960 0.016 0.000 0.217 80 G HA3 0.420 4.435 3.960 0.048 -0.026 0.217 80 G C -2.364 172.528 174.900 -0.013 0.000 1.357 80 G CA -1.903 43.211 45.100 0.024 0.000 1.033 80 G HN -0.014 8.302 8.290 0.043 0.000 0.571 81 P HA 0.102 4.430 4.420 -0.153 0.000 0.273 81 P C -1.788 175.387 177.300 -0.209 0.000 1.250 81 P CA -0.980 62.014 63.100 -0.177 0.000 0.793 81 P CB 0.861 32.379 31.700 -0.303 0.000 1.011 82 D N -2.729 117.493 120.400 -0.296 0.000 2.381 82 D HA 0.017 4.607 4.640 -0.083 0.000 0.235 82 D C -1.534 174.594 176.300 -0.286 0.000 1.068 82 D CA -0.918 52.968 54.000 -0.190 0.000 0.832 82 D CB 0.906 41.646 40.800 -0.099 0.000 1.101 82 D HN -0.076 8.099 8.370 -0.325 0.000 0.515 83 Y N 3.208 123.529 120.300 0.036 0.000 2.535 83 Y HA 0.174 4.738 4.550 0.024 0.000 0.264 83 Y C 1.181 177.099 175.900 0.030 0.000 1.087 83 Y CA 0.802 58.921 58.100 0.032 0.000 1.285 83 Y CB 1.803 40.288 38.460 0.042 0.000 1.200 83 Y HN -0.355 7.993 8.280 0.113 0.000 0.514 84 G N -2.154 106.750 108.800 0.174 0.000 2.510 84 G HA2 -0.141 3.881 3.960 0.104 0.000 0.212 84 G HA3 -0.141 3.879 3.960 0.100 0.000 0.212 84 G C -0.220 174.718 174.900 0.064 0.000 1.151 84 G CA 0.660 45.825 45.100 0.107 0.000 0.817 84 G HN -0.679 7.714 8.290 0.171 0.000 0.534 85 K N -0.478 119.950 120.400 0.048 0.000 2.044 85 K HA -0.284 4.051 4.320 0.025 0.000 0.210 85 K C 1.881 178.493 176.600 0.020 0.000 1.049 85 K CA 2.142 58.444 56.287 0.025 0.000 0.927 85 K CB -0.565 31.940 32.500 0.009 0.000 0.713 85 K HN -0.119 8.162 8.250 0.052 0.000 0.443 86 V N -7.262 112.663 119.914 0.020 0.000 2.343 86 V HA -0.169 3.957 4.120 0.009 0.000 0.247 86 V C 0.818 176.929 176.094 0.028 0.000 1.051 86 V CA 2.061 64.372 62.300 0.018 0.000 1.036 86 V CB -0.553 31.279 31.823 0.015 0.000 0.654 86 V HN -0.744 7.564 8.190 0.018 -0.107 0.451 87 S N 1.347 117.073 115.700 0.043 0.000 2.503 87 S HA -0.231 4.260 4.470 0.034 0.000 0.317 87 S C 0.163 174.780 174.600 0.028 0.000 1.162 87 S CA 1.238 59.461 58.200 0.039 0.000 1.124 87 S CB -0.727 62.504 63.200 0.051 0.000 1.207 87 S HN -0.578 7.697 8.310 0.057 0.069 0.538 88 G N 6.776 115.588 108.800 0.020 0.000 2.685 88 G HA2 -0.247 3.721 3.960 0.013 0.000 0.387 88 G HA3 -0.247 3.723 3.960 0.016 0.000 0.387 88 G C -3.158 171.750 174.900 0.014 0.000 1.324 88 G CA -0.818 44.292 45.100 0.015 0.000 0.878 88 G HN -0.626 7.676 8.290 0.020 0.000 0.527 89 P HA 0.162 4.587 4.420 0.008 0.000 0.288 89 P C -1.222 176.085 177.300 0.011 0.000 1.291 89 P CA -0.766 62.340 63.100 0.010 0.000 0.766 89 P CB 0.845 32.550 31.700 0.008 0.000 1.242 90 S N -0.834 114.871 115.700 0.009 0.000 2.489 90 S HA 0.093 4.569 4.470 0.010 0.000 0.277 90 S C -0.184 174.422 174.600 0.009 0.000 1.230 90 S CA 0.112 58.318 58.200 0.009 0.000 1.053 90 S CB 0.387 63.591 63.200 0.006 0.000 0.955 90 S HN -0.173 8.142 8.310 0.007 0.000 0.488 91 S N 4.537 120.244 115.700 0.011 0.000 2.547 91 S HA 0.193 4.668 4.470 0.008 0.000 0.281 91 S C -0.411 174.195 174.600 0.010 0.000 1.118 91 S CA 0.325 58.532 58.200 0.011 0.000 0.947 91 S CB 0.650 63.859 63.200 0.015 0.000 1.053 91 S HN 0.104 8.422 8.310 0.013 0.000 0.482 92 G N 0.000 108.803 108.800 0.006 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 92 G CA 0.000 45.101 45.100 0.002 0.000 0.502 92 G HN 0.000 8.293 8.290 0.005 0.000 0.925