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 2fc8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPNA RSQPSKTLFV KGLSEDTTEE TLKESFDGSV RARIVTDRET DATA SEQUENCE GSSKGFGFVD FNSEEDAKAA KEAMEDGEID GNKVTLDWAK PKGEGGSGPS DATA SEQUENCE 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 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 2.690 118.392 115.700 0.004 0.000 3.184 2 S HA -0.080 4.393 4.470 0.004 0.000 0.376 2 S C -0.997 173.607 174.600 0.005 0.000 1.163 2 S CA 0.458 58.660 58.200 0.004 0.000 1.314 2 S CB 0.314 63.516 63.200 0.004 0.000 0.962 2 S HN -0.126 8.186 8.310 0.003 0.000 0.543 3 S N 5.223 120.926 115.700 0.006 0.000 2.571 3 S HA 0.289 4.763 4.470 0.008 0.000 0.284 3 S C -1.256 173.349 174.600 0.008 0.000 1.128 3 S CA 0.008 58.212 58.200 0.007 0.000 0.970 3 S CB 1.723 64.927 63.200 0.007 0.000 1.039 3 S HN 0.050 8.363 8.310 0.005 0.000 0.485 4 G N 3.190 111.996 108.800 0.010 0.000 2.380 4 G HA2 -0.033 3.934 3.960 0.011 0.000 0.305 4 G HA3 -0.033 3.933 3.960 0.009 0.000 0.305 4 G C -2.298 172.610 174.900 0.012 0.000 1.672 4 G CA 0.134 45.240 45.100 0.010 0.000 0.904 4 G HN -0.032 8.265 8.290 0.011 0.000 0.686 5 S N 1.396 117.105 115.700 0.014 0.000 2.667 5 S HA 0.423 4.902 4.470 0.014 0.000 0.292 5 S C -1.165 173.443 174.600 0.014 0.000 1.126 5 S CA -0.921 57.289 58.200 0.016 0.000 0.881 5 S CB 2.241 65.456 63.200 0.023 0.000 1.132 5 S HN 0.053 8.372 8.310 0.015 0.000 0.492 6 S N -0.090 115.617 115.700 0.012 0.000 2.541 6 S HA 0.219 4.694 4.470 0.007 0.000 0.280 6 S C -0.197 174.406 174.600 0.004 0.000 1.112 6 S CA -0.283 57.921 58.200 0.007 0.000 0.925 6 S CB 1.530 64.732 63.200 0.003 0.000 1.067 6 S HN 0.100 8.418 8.310 0.013 0.000 0.479 7 G N 2.525 111.324 108.800 -0.001 0.000 2.641 7 G HA2 -0.301 3.648 3.960 -0.018 0.000 0.254 7 G HA3 -0.301 3.648 3.960 -0.019 0.000 0.254 7 G C -1.693 173.201 174.900 -0.009 0.000 1.315 7 G CA -0.301 44.791 45.100 -0.013 0.000 0.907 7 G HN 0.107 8.396 8.290 -0.000 0.000 0.572 8 P HA -0.207 4.203 4.420 -0.017 0.000 0.223 8 P C -0.611 176.697 177.300 0.013 0.000 1.151 8 P CA 0.439 63.514 63.100 -0.041 0.000 0.787 8 P CB 0.337 31.951 31.700 -0.143 0.000 0.788 9 N N -3.231 115.473 118.700 0.007 0.000 2.815 9 N HA -0.430 4.319 4.740 0.015 0.000 0.249 9 N C -2.091 173.434 175.510 0.025 0.000 1.114 9 N CA 0.992 54.056 53.050 0.024 0.000 0.717 9 N CB -1.433 37.084 38.487 0.050 0.000 1.074 9 N HN -0.082 8.249 8.380 -0.009 0.044 0.555 10 A N -2.107 120.712 122.820 -0.002 0.000 2.564 10 A HA 0.309 4.639 4.320 0.016 0.000 0.288 10 A C -0.900 176.673 177.584 -0.020 0.000 1.164 10 A CA -0.676 51.359 52.037 -0.004 0.000 0.712 10 A CB 1.146 20.138 19.000 -0.014 0.000 1.303 10 A HN -0.324 7.813 8.150 -0.021 0.000 0.418 11 R N -1.236 119.256 120.500 -0.014 0.000 2.062 11 R HA -0.072 4.259 4.340 -0.015 0.000 0.231 11 R C 0.081 176.361 176.300 -0.033 0.000 1.136 11 R CA 1.443 57.532 56.100 -0.018 0.000 0.948 11 R CB 0.291 30.585 30.300 -0.010 0.000 0.845 11 R HN 0.277 8.544 8.270 -0.004 0.000 0.430 12 S N -0.571 115.102 115.700 -0.045 0.000 2.718 12 S HA 0.105 4.543 4.470 -0.053 0.000 0.300 12 S C -1.282 173.256 174.600 -0.104 0.000 1.117 12 S CA -0.834 57.329 58.200 -0.062 0.000 1.002 12 S CB 1.866 65.035 63.200 -0.052 0.000 1.092 12 S HN -0.600 7.686 8.310 -0.040 0.000 0.542 13 Q N -0.263 119.469 119.800 -0.114 0.000 2.428 13 Q HA 0.076 4.318 4.340 -0.164 0.000 0.276 13 Q C -1.639 174.201 176.000 -0.266 0.000 1.059 13 Q CA -0.746 54.959 55.803 -0.164 0.000 0.923 13 Q CB -0.661 27.999 28.738 -0.130 0.000 1.283 13 Q HN 0.153 8.370 8.270 -0.088 0.000 0.447 14 P HA 0.103 3.953 4.420 -0.950 0.000 0.275 14 P C -1.566 175.364 177.300 -0.617 0.000 1.270 14 P CA -0.628 61.980 63.100 -0.820 0.000 0.791 14 P CB 1.307 32.348 31.700 -1.098 0.000 1.089 15 S N -1.744 113.509 115.700 -0.746 0.000 2.638 15 S HA 0.055 4.456 4.470 -0.115 0.000 0.298 15 S C 0.776 175.385 174.600 0.015 0.000 1.111 15 S CA -1.597 56.517 58.200 -0.145 0.000 1.027 15 S CB 1.626 64.944 63.200 0.197 0.000 1.064 15 S HN 0.063 7.463 8.310 -1.516 0.000 0.525 16 K N 2.679 123.152 120.400 0.121 0.000 2.186 16 K HA -0.036 4.386 4.320 0.171 0.000 0.202 16 K C -0.003 176.819 176.600 0.370 0.000 1.052 16 K CA 1.616 58.025 56.287 0.202 0.000 0.965 16 K CB 0.564 33.149 32.500 0.140 0.000 0.746 16 K HN 0.357 8.662 8.250 0.091 0.000 0.457 17 T N 1.759 116.524 114.554 0.353 0.000 2.767 17 T HA 0.195 4.995 4.350 0.425 -0.196 0.288 17 T C -1.367 173.595 174.700 0.436 0.000 0.963 17 T CA 0.076 62.409 62.100 0.389 0.000 1.019 17 T CB 1.419 70.466 68.868 0.299 0.000 0.923 17 T HN -0.733 7.679 8.240 0.286 0.000 0.468 18 L N 5.504 126.930 121.223 0.338 0.000 2.275 18 L HA 0.130 4.530 4.340 0.100 0.000 0.288 18 L C -1.304 175.634 176.870 0.112 0.000 1.046 18 L CA -0.931 53.974 54.840 0.108 0.000 0.805 18 L CB 1.957 43.929 42.059 -0.145 0.000 1.193 18 L HN 0.081 8.539 8.230 0.381 0.000 0.426 19 F N 6.850 126.752 119.950 -0.081 0.000 2.444 19 F HA 0.250 4.445 4.527 -0.554 0.000 0.360 19 F C -1.657 173.998 175.800 -0.242 0.000 1.106 19 F CA -1.959 55.873 58.000 -0.280 0.000 1.170 19 F CB 1.176 40.059 39.000 -0.195 0.000 1.113 19 F HN 0.900 9.210 8.300 0.187 0.103 0.521 20 V N 10.027 129.453 119.914 -0.813 0.000 2.328 20 V HA 0.194 4.233 4.120 -0.392 -0.155 0.278 20 V C -1.877 173.743 176.094 -0.790 0.000 1.021 20 V CA -0.919 61.044 62.300 -0.561 0.000 0.838 20 V CB 0.893 32.627 31.823 -0.147 0.000 0.999 20 V HN -0.002 7.683 8.190 -0.841 0.000 0.447 21 K N 5.690 125.684 120.400 -0.676 0.000 2.324 21 K HA 0.481 4.598 4.320 -0.339 0.000 0.253 21 K C -0.311 176.179 176.600 -0.185 0.000 0.932 21 K CA -1.959 54.055 56.287 -0.455 0.000 0.799 21 K CB 2.605 34.815 32.500 -0.483 0.000 1.154 21 K HN 0.279 8.212 8.250 -0.528 0.000 0.425 22 G N 3.892 112.652 108.800 -0.067 0.000 2.237 22 G HA2 -0.348 3.607 3.960 -0.007 0.000 0.153 22 G HA3 -0.348 3.696 3.960 -0.055 -0.117 0.153 22 G C -1.368 173.521 174.900 -0.019 0.000 1.039 22 G CA -0.213 44.867 45.100 -0.033 0.000 0.719 22 G HN 0.121 8.414 8.290 0.006 0.000 0.491 23 L N -2.868 118.359 121.223 0.006 0.000 2.440 23 L HA 0.187 4.515 4.340 -0.020 0.000 0.262 23 L C -1.199 175.674 176.870 0.006 0.000 1.072 23 L CA -1.219 53.617 54.840 -0.005 0.000 0.798 23 L CB 1.641 43.691 42.059 -0.015 0.000 1.307 23 L HN 0.058 8.216 8.230 0.044 0.098 0.475 24 S N -1.047 114.649 115.700 -0.007 0.000 2.541 24 S HA 0.093 4.565 4.470 0.004 0.000 0.283 24 S C 1.135 175.729 174.600 -0.009 0.000 1.196 24 S CA -1.555 56.642 58.200 -0.005 0.000 1.062 24 S CB 1.165 64.359 63.200 -0.010 0.000 1.009 24 S HN 0.144 8.446 8.310 -0.014 0.000 0.502 25 E N 6.119 126.317 120.200 -0.004 0.000 2.301 25 E HA -0.371 4.190 4.350 -0.020 -0.223 0.202 25 E C 0.338 176.926 176.600 -0.019 0.000 1.017 25 E CA 3.570 59.962 56.400 -0.012 0.000 0.831 25 E CB -0.202 29.495 29.700 -0.004 0.000 0.742 25 E HN 0.565 8.927 8.360 0.003 0.000 0.491 26 D N -5.223 115.168 120.400 -0.015 0.000 2.277 26 D HA -0.032 4.598 4.640 -0.016 0.000 0.209 26 D C 0.528 176.817 176.300 -0.018 0.000 0.970 26 D CA 0.740 54.731 54.000 -0.016 0.000 0.874 26 D CB 0.386 41.179 40.800 -0.012 0.000 0.982 26 D HN -0.668 7.633 8.370 -0.012 0.062 0.504 27 T N 1.927 116.469 114.554 -0.019 0.000 2.656 27 T HA -0.292 4.192 4.350 -0.017 -0.144 0.258 27 T C -0.059 174.629 174.700 -0.020 0.000 1.020 27 T CA 2.098 64.187 62.100 -0.019 0.000 1.191 27 T CB -0.156 68.700 68.868 -0.021 0.000 1.004 27 T HN -0.241 7.863 8.240 -0.018 0.126 0.498 28 T N 2.417 116.963 114.554 -0.013 0.000 2.943 28 T HA 0.201 4.542 4.350 -0.016 0.000 0.284 28 T C 1.077 175.777 174.700 -0.000 0.000 1.015 28 T CA -2.107 59.987 62.100 -0.010 0.000 1.042 28 T CB 2.596 71.459 68.868 -0.009 0.000 1.055 28 T HN -0.121 8.112 8.240 -0.011 0.000 0.500 29 E N 3.140 123.341 120.200 0.002 0.000 2.219 29 E HA -0.493 3.872 4.350 0.024 0.000 0.198 29 E C 1.287 177.898 176.600 0.018 0.000 0.998 29 E CA 4.404 60.812 56.400 0.014 0.000 0.818 29 E CB -0.460 29.246 29.700 0.010 0.000 0.741 29 E HN 0.586 8.944 8.360 -0.003 0.000 0.477 30 E N -1.949 118.256 120.200 0.009 0.000 2.031 30 E HA -0.311 4.044 4.350 0.009 0.000 0.193 30 E C 1.781 178.390 176.600 0.014 0.000 0.994 30 E CA 3.951 60.356 56.400 0.009 0.000 0.800 30 E CB -0.678 29.023 29.700 0.002 0.000 0.752 30 E HN 0.074 8.393 8.360 0.004 0.042 0.447 31 T N 0.255 114.814 114.554 0.008 0.000 2.962 31 T HA -0.254 4.094 4.350 -0.003 0.000 0.270 31 T C 1.420 176.131 174.700 0.017 0.000 1.088 31 T CA 3.508 65.609 62.100 0.002 0.000 1.127 31 T CB 0.009 68.870 68.868 -0.011 0.000 0.883 31 T HN -0.768 7.475 8.240 0.004 0.000 0.493 32 L N -0.317 120.935 121.223 0.048 0.000 2.131 32 L HA -0.164 4.241 4.340 0.109 0.000 0.206 32 L C 1.116 178.125 176.870 0.230 0.000 1.087 32 L CA 2.363 57.277 54.840 0.123 0.000 0.767 32 L CB -0.168 41.955 42.059 0.106 0.000 0.917 32 L HN -0.478 7.642 8.230 0.036 0.131 0.441 33 K N -0.467 120.013 120.400 0.134 0.000 1.973 33 K HA -0.380 4.021 4.320 0.134 0.000 0.210 33 K C 2.345 179.042 176.600 0.162 0.000 1.045 33 K CA 3.222 59.584 56.287 0.125 0.000 0.937 33 K CB -0.135 32.384 32.500 0.031 0.000 0.721 33 K HN -0.138 8.158 8.250 0.077 0.000 0.438 34 E N -2.060 118.187 120.200 0.080 0.000 2.114 34 E HA -0.279 4.106 4.350 0.058 0.000 0.199 34 E C 1.520 178.138 176.600 0.030 0.000 1.008 34 E CA 2.258 58.689 56.400 0.051 0.000 0.810 34 E CB -0.807 28.902 29.700 0.015 0.000 0.739 34 E HN -0.581 7.811 8.360 0.054 0.000 0.456 35 S N -2.495 113.185 115.700 -0.034 0.000 2.409 35 S HA -0.351 3.988 4.470 -0.219 0.000 0.237 35 S C 0.076 174.444 174.600 -0.388 0.000 1.060 35 S CA 3.209 61.247 58.200 -0.269 0.000 1.052 35 S CB 0.383 63.313 63.200 -0.451 0.000 0.871 35 S HN -0.758 7.548 8.310 0.002 0.005 0.465 36 F N -0.133 119.853 119.950 0.061 0.000 2.308 36 F HA 0.087 4.683 4.527 0.116 0.000 0.370 36 F C -1.323 174.554 175.800 0.128 0.000 1.100 36 F CA -1.530 56.551 58.000 0.136 0.000 1.108 36 F CB 0.279 39.456 39.000 0.294 0.000 1.293 36 F HN -0.461 7.891 8.300 0.312 0.135 0.478 37 D N 5.514 126.041 120.400 0.211 0.000 2.357 37 D HA -0.063 4.655 4.640 0.129 0.000 0.265 37 D C 0.288 176.712 176.300 0.207 0.000 1.334 37 D CA 1.754 55.848 54.000 0.157 0.000 0.984 37 D CB -0.536 40.318 40.800 0.089 0.000 1.077 37 D HN 0.400 8.856 8.370 0.143 0.000 0.514 38 G N 3.469 112.396 108.800 0.212 0.000 3.345 38 G HA2 -0.167 3.888 3.960 0.159 0.000 0.199 38 G HA3 -0.167 3.962 3.960 0.283 0.000 0.199 38 G C -0.273 174.766 174.900 0.232 0.000 1.057 38 G CA -0.339 44.900 45.100 0.231 0.000 0.865 38 G HN -0.348 8.045 8.290 0.172 0.000 0.449 39 S N 1.894 117.715 115.700 0.202 0.000 2.564 39 S HA -0.214 3.906 4.470 -0.583 0.000 0.263 39 S C 0.501 174.989 174.600 -0.186 0.000 1.378 39 S CA 1.427 59.408 58.200 -0.365 0.000 0.996 39 S CB 1.304 64.031 63.200 -0.788 0.000 0.881 39 S HN -0.559 7.965 8.310 0.356 0.000 0.555 40 V N -5.611 114.147 119.914 -0.261 0.000 3.212 40 V HA 0.229 4.310 4.120 -0.064 0.000 0.244 40 V C -0.529 175.494 176.094 -0.119 0.000 1.151 40 V CA 0.036 62.265 62.300 -0.119 0.000 1.119 40 V CB 1.264 33.045 31.823 -0.070 0.000 0.838 40 V HN -0.181 7.738 8.190 -0.451 0.000 0.470 41 R N -3.105 117.286 120.500 -0.182 0.000 2.752 41 R HA 0.253 4.543 4.340 -0.084 0.000 0.271 41 R C -2.442 173.771 176.300 -0.146 0.000 1.026 41 R CA -1.178 54.849 56.100 -0.121 0.000 0.901 41 R CB 4.429 34.682 30.300 -0.079 0.000 1.243 41 R HN -0.838 7.255 8.270 -0.295 0.000 0.463 42 A N -0.560 122.218 122.820 -0.070 0.000 2.515 42 A HA 0.631 5.033 4.320 -0.064 -0.120 0.298 42 A C -1.532 176.059 177.584 0.013 0.000 1.059 42 A CA -1.088 50.927 52.037 -0.035 0.000 0.698 42 A CB 3.346 22.344 19.000 -0.003 0.000 1.289 42 A HN 0.337 8.459 8.150 -0.046 0.000 0.404 43 R N -1.097 119.442 120.500 0.065 0.000 2.725 43 R HA 0.573 5.193 4.340 0.051 -0.250 0.277 43 R C -1.572 174.807 176.300 0.131 0.000 0.987 43 R CA -2.347 53.809 56.100 0.094 0.000 0.901 43 R CB 4.269 34.636 30.300 0.112 0.000 1.207 43 R HN 0.675 8.997 8.270 0.086 0.000 0.463 44 I N 1.453 122.072 120.570 0.081 0.000 2.619 44 I HA 0.085 4.289 4.170 0.056 0.000 0.292 44 I C -0.816 175.300 176.117 -0.003 0.000 1.100 44 I CA -1.024 60.295 61.300 0.033 0.000 1.043 44 I CB 3.412 41.398 38.000 -0.023 0.000 1.239 44 I HN 0.016 8.375 8.210 0.054 -0.117 0.420 45 V N 4.295 124.163 119.914 -0.075 0.000 2.834 45 V HA 0.301 4.409 4.120 -0.020 0.000 0.301 45 V C -1.196 174.774 176.094 -0.206 0.000 1.066 45 V CA -1.606 60.617 62.300 -0.129 0.000 1.052 45 V CB 0.810 32.511 31.823 -0.205 0.000 1.021 45 V HN 0.689 8.806 8.190 -0.121 0.000 0.480 46 T N -0.960 113.522 114.554 -0.119 0.000 2.909 46 T HA 0.149 4.545 4.350 -0.131 -0.124 0.299 46 T C -0.674 173.996 174.700 -0.050 0.000 1.073 46 T CA -2.269 59.775 62.100 -0.093 0.000 0.999 46 T CB 3.360 72.196 68.868 -0.053 0.000 1.098 46 T HN -0.247 7.953 8.240 -0.066 0.000 0.477 47 D N 1.580 121.959 120.400 -0.035 0.000 2.362 47 D HA -0.007 4.644 4.640 0.019 0.000 0.242 47 D C 0.638 176.941 176.300 0.005 0.000 1.132 47 D CA -0.340 53.662 54.000 0.002 0.000 0.907 47 D CB 2.372 43.180 40.800 0.013 0.000 1.195 47 D HN 0.080 8.421 8.370 -0.047 0.000 0.429 48 R N 4.584 125.094 120.500 0.016 0.000 2.254 48 R HA -0.020 4.325 4.340 0.008 0.000 0.195 48 R C 0.903 177.210 176.300 0.012 0.000 0.957 48 R CA 1.583 57.691 56.100 0.013 0.000 1.024 48 R CB 0.130 30.440 30.300 0.017 0.000 0.952 48 R HN 0.437 8.723 8.270 0.026 0.000 0.484 49 E N -1.201 119.009 120.200 0.016 0.000 2.057 49 E HA -0.140 4.217 4.350 0.013 0.000 0.190 49 E C 1.343 177.949 176.600 0.011 0.000 0.969 49 E CA 1.853 58.262 56.400 0.015 0.000 0.812 49 E CB 0.714 30.426 29.700 0.019 0.000 0.777 49 E HN -0.467 8.303 8.360 0.020 -0.397 0.455 50 T N -4.059 110.501 114.554 0.011 0.000 2.976 50 T HA 0.035 4.390 4.350 0.007 0.000 0.257 50 T C 1.033 175.734 174.700 0.002 0.000 1.051 50 T CA 0.806 62.910 62.100 0.007 0.000 1.141 50 T CB 1.737 70.610 68.868 0.009 0.000 0.881 50 T HN -0.121 8.513 8.240 0.014 -0.385 0.461 51 G N 2.126 110.926 108.800 -0.001 0.000 2.171 51 G HA2 -0.244 3.921 3.960 -0.008 0.000 0.238 51 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.238 51 G C -1.390 173.502 174.900 -0.013 0.000 1.039 51 G CA -0.261 44.835 45.100 -0.007 0.000 0.759 51 G HN -0.119 8.172 8.290 0.002 0.000 0.501 52 S N -0.280 115.410 115.700 -0.017 0.000 2.566 52 S HA 0.218 4.674 4.470 -0.024 0.000 0.298 52 S C -0.460 174.112 174.600 -0.047 0.000 1.083 52 S CA -1.198 56.988 58.200 -0.024 0.000 0.978 52 S CB 1.867 65.058 63.200 -0.014 0.000 1.073 52 S HN -0.765 7.537 8.310 -0.013 0.000 0.491 53 S N 5.411 121.077 115.700 -0.058 0.000 2.811 53 S HA -0.240 4.324 4.470 -0.127 -0.170 0.325 53 S C 1.312 175.837 174.600 -0.124 0.000 1.224 53 S CA 1.430 59.570 58.200 -0.100 0.000 1.125 53 S CB 0.084 63.236 63.200 -0.080 0.000 0.867 53 S HN 0.727 9.011 8.310 -0.043 0.000 0.512 54 K N 7.538 127.801 120.400 -0.229 0.000 2.044 54 K HA -0.244 4.048 4.320 -0.046 0.000 0.210 54 K C 0.695 177.243 176.600 -0.087 0.000 1.049 54 K CA 1.879 58.040 56.287 -0.211 0.000 0.927 54 K CB 0.012 32.187 32.500 -0.542 0.000 0.713 54 K HN -0.086 7.995 8.250 -0.281 0.000 0.443 55 G N -3.426 105.238 108.800 -0.227 0.000 2.215 55 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.187 55 G HA3 -0.114 3.956 3.960 0.183 0.000 0.187 55 G C -2.257 172.762 174.900 0.198 0.000 1.039 55 G CA -0.411 44.720 45.100 0.051 0.000 0.771 55 G HN -0.096 7.908 8.290 -0.476 0.000 0.507 56 F N -5.306 114.607 119.950 -0.061 0.000 2.703 56 F HA 0.954 5.436 4.527 -0.252 -0.106 0.308 56 F C -2.382 173.352 175.800 -0.110 0.000 1.126 56 F CA -2.218 55.677 58.000 -0.175 0.000 0.959 56 F CB 1.690 40.564 39.000 -0.210 0.000 1.297 56 F HN -0.711 7.215 8.300 -0.623 0.000 0.441 57 G N -1.277 107.439 108.800 -0.140 0.000 2.933 57 G HA2 0.716 4.838 3.960 0.271 0.000 0.203 57 G HA3 0.716 4.925 3.960 0.066 -0.209 0.203 57 G C -2.877 171.823 174.900 -0.333 0.000 1.170 57 G CA -0.136 44.964 45.100 0.001 0.000 0.880 57 G HN 0.370 8.480 8.290 -0.300 0.000 0.573 58 F N -4.318 115.679 119.950 0.079 0.000 2.668 58 F HA 0.718 5.478 4.527 0.086 -0.182 0.309 58 F C -1.778 173.997 175.800 -0.041 0.000 1.117 58 F CA -0.840 57.204 58.000 0.075 0.000 0.951 58 F CB 5.135 44.221 39.000 0.143 0.000 1.323 58 F HN 0.579 8.962 8.300 0.330 0.115 0.451 59 V N 1.469 121.421 119.914 0.064 0.000 2.409 59 V HA 0.271 4.383 4.120 -0.189 -0.106 0.290 59 V C -1.229 174.748 176.094 -0.194 0.000 1.017 59 V CA -0.894 61.281 62.300 -0.208 0.000 0.841 59 V CB 1.837 33.302 31.823 -0.597 0.000 1.003 59 V HN 0.325 8.599 8.190 0.140 0.000 0.426 60 D N 8.395 128.661 120.400 -0.223 0.000 2.350 60 D HA 0.073 4.752 4.640 0.065 0.000 0.249 60 D C -1.194 174.885 176.300 -0.368 0.000 1.119 60 D CA 0.588 54.512 54.000 -0.127 0.000 0.886 60 D CB 0.861 41.620 40.800 -0.069 0.000 1.195 60 D HN -0.222 8.030 8.370 -0.195 0.000 0.437 61 F N -0.122 119.846 119.950 0.030 0.000 2.593 61 F HA 0.251 4.795 4.527 0.028 0.000 0.320 61 F C 0.224 176.046 175.800 0.038 0.000 1.060 61 F CA -0.719 57.303 58.000 0.036 0.000 0.940 61 F CB 4.079 43.112 39.000 0.055 0.000 1.268 61 F HN -0.678 7.786 8.300 0.273 0.000 0.475 62 N N 0.170 119.007 118.700 0.228 0.000 2.149 62 N HA -0.274 4.521 4.740 0.093 0.000 0.188 62 N C -0.377 175.206 175.510 0.123 0.000 1.019 62 N CA 2.009 55.139 53.050 0.133 0.000 0.857 62 N CB 0.428 38.981 38.487 0.110 0.000 0.997 62 N HN 0.453 8.995 8.380 0.270 0.000 0.426 63 S N -3.441 112.349 115.700 0.151 0.000 2.565 63 S HA 0.051 4.567 4.470 0.077 0.000 0.269 63 S C -0.273 174.373 174.600 0.078 0.000 1.153 63 S CA -0.997 57.258 58.200 0.090 0.000 0.835 63 S CB 2.872 66.104 63.200 0.052 0.000 1.122 63 S HN -0.838 7.585 8.310 0.214 0.016 0.462 64 E N 3.618 123.828 120.200 0.017 0.000 2.114 64 E HA -0.443 4.043 4.350 -0.004 -0.138 0.199 64 E C 1.713 178.292 176.600 -0.036 0.000 1.008 64 E CA 4.050 60.420 56.400 -0.050 0.000 0.810 64 E CB -0.035 29.561 29.700 -0.174 0.000 0.739 64 E HN 0.571 8.933 8.360 0.003 0.000 0.456 65 E N -1.565 118.621 120.200 -0.022 0.000 2.021 65 E HA -0.403 3.942 4.350 -0.010 0.000 0.200 65 E C 2.276 178.872 176.600 -0.005 0.000 1.015 65 E CA 3.218 59.615 56.400 -0.006 0.000 0.824 65 E CB -0.497 29.206 29.700 0.004 0.000 0.762 65 E HN 0.180 8.517 8.360 -0.019 0.011 0.454 66 D N -0.877 119.527 120.400 0.007 0.000 2.149 66 D HA -0.387 4.267 4.640 0.023 0.000 0.194 66 D C 2.152 178.290 176.300 -0.271 0.000 1.001 66 D CA 3.526 57.525 54.000 -0.002 0.000 0.849 66 D CB -0.533 40.357 40.800 0.150 0.000 0.939 66 D HN 0.065 8.456 8.370 0.036 0.000 0.449 67 A N -0.649 121.888 122.820 -0.471 0.000 1.865 67 A HA -0.432 2.171 4.320 -2.862 0.000 0.217 67 A C 1.533 178.885 177.584 -0.386 0.000 1.191 67 A CA 3.418 54.824 52.037 -1.052 0.000 0.623 67 A CB -0.432 18.368 19.000 -0.333 0.000 0.826 67 A HN -0.304 7.659 8.150 -0.181 0.079 0.444 68 K N -0.841 119.639 120.400 0.133 0.000 2.001 68 K HA -0.401 4.116 4.320 0.328 0.000 0.214 68 K C 1.930 178.553 176.600 0.038 0.000 1.050 68 K CA 3.108 59.549 56.287 0.256 0.000 0.934 68 K CB -0.032 32.654 32.500 0.311 0.000 0.718 68 K HN -0.025 8.327 8.250 0.169 0.000 0.443 69 A N -3.705 119.121 122.820 0.011 0.000 2.042 69 A HA -0.276 4.061 4.320 0.028 0.000 0.222 69 A C 1.739 179.328 177.584 0.008 0.000 1.167 69 A CA 2.827 54.871 52.037 0.012 0.000 0.649 69 A CB -0.626 18.386 19.000 0.019 0.000 0.809 69 A HN -0.106 8.051 8.150 0.012 0.000 0.457 70 A N -3.874 118.922 122.820 -0.041 0.000 2.021 70 A HA -0.196 4.195 4.320 0.119 0.000 0.216 70 A C 1.158 178.808 177.584 0.111 0.000 1.163 70 A CA 2.153 54.232 52.037 0.071 0.000 0.676 70 A CB -0.367 18.701 19.000 0.113 0.000 0.818 70 A HN -0.534 7.375 8.150 -0.147 0.153 0.453 71 K N -0.289 120.095 120.400 -0.027 0.000 2.025 71 K HA -0.331 4.016 4.320 0.044 0.000 0.207 71 K C 2.119 178.705 176.600 -0.025 0.000 1.049 71 K CA 3.205 59.458 56.287 -0.057 0.000 0.933 71 K CB -0.155 32.176 32.500 -0.281 0.000 0.714 71 K HN -0.043 8.010 8.250 -0.108 0.132 0.438 72 E N -3.026 117.166 120.200 -0.013 0.000 2.118 72 E HA -0.304 4.038 4.350 -0.013 0.000 0.195 72 E C 1.725 178.322 176.600 -0.006 0.000 0.992 72 E CA 2.620 59.018 56.400 -0.004 0.000 0.804 72 E CB -0.160 29.547 29.700 0.012 0.000 0.741 72 E HN -0.507 7.849 8.360 -0.007 0.000 0.458 73 A N -1.878 120.944 122.820 0.004 0.000 1.858 73 A HA -0.195 4.119 4.320 -0.010 0.000 0.216 73 A C 1.787 179.345 177.584 -0.043 0.000 1.190 73 A CA 2.453 54.485 52.037 -0.009 0.000 0.617 73 A CB -0.099 18.907 19.000 0.010 0.000 0.827 73 A HN -0.816 7.332 8.150 0.019 0.014 0.443 74 M N -3.431 116.134 119.600 -0.057 0.000 2.563 74 M HA 0.010 4.399 4.480 -0.152 0.000 0.231 74 M C 2.040 178.293 176.300 -0.078 0.000 1.136 74 M CA -0.888 54.333 55.300 -0.131 0.000 1.026 74 M CB -1.076 31.335 32.600 -0.313 0.000 1.597 74 M HN -0.444 7.843 8.290 -0.004 0.000 0.495 75 E N 0.786 120.958 120.200 -0.046 0.000 2.113 75 E HA -0.364 3.968 4.350 -0.049 -0.012 0.210 75 E C 0.427 176.997 176.600 -0.050 0.000 1.040 75 E CA 3.083 59.456 56.400 -0.045 0.000 0.847 75 E CB -0.995 28.685 29.700 -0.034 0.000 0.755 75 E HN -0.307 7.810 8.360 -0.035 0.222 0.459 76 D N -0.437 119.932 120.400 -0.051 0.000 2.559 76 D HA 0.157 4.768 4.640 -0.048 0.000 0.234 76 D C -0.229 176.034 176.300 -0.062 0.000 1.226 76 D CA -1.296 52.675 54.000 -0.049 0.000 0.830 76 D CB 0.220 40.997 40.800 -0.037 0.000 1.028 76 D HN -0.108 8.233 8.370 -0.049 0.000 0.492 77 G N -0.059 108.690 108.800 -0.085 0.000 2.507 77 G HA2 0.079 3.985 3.960 -0.090 0.000 0.271 77 G HA3 0.079 3.952 3.960 -0.146 0.000 0.271 77 G C -2.089 172.748 174.900 -0.104 0.000 1.189 77 G CA -0.558 44.478 45.100 -0.108 0.000 0.859 77 G HN -0.198 7.811 8.290 -0.089 0.227 0.542 78 E N 0.528 120.669 120.200 -0.098 0.000 2.244 78 E HA 0.419 4.793 4.350 -0.082 -0.074 0.260 78 E C -1.111 175.437 176.600 -0.087 0.000 0.884 78 E CA -1.912 54.439 56.400 -0.082 0.000 0.777 78 E CB 2.065 31.729 29.700 -0.059 0.000 1.197 78 E HN -0.116 8.185 8.360 -0.097 0.000 0.416 79 I N 4.080 124.597 120.570 -0.089 0.000 2.474 79 I HA -0.042 4.073 4.170 -0.092 0.000 0.287 79 I C 0.250 176.336 176.117 -0.053 0.000 1.048 79 I CA 0.385 61.637 61.300 -0.080 0.000 1.383 79 I CB 0.932 38.886 38.000 -0.076 0.000 1.412 79 I HN -0.001 8.156 8.210 -0.087 0.000 0.531 80 D N 4.388 124.761 120.400 -0.046 0.000 2.689 80 D HA -0.307 4.314 4.640 -0.031 0.000 0.237 80 D C -0.098 176.183 176.300 -0.031 0.000 1.148 80 D CA 1.356 55.336 54.000 -0.033 0.000 0.656 80 D CB -1.354 39.430 40.800 -0.026 0.000 1.050 80 D HN 0.675 9.014 8.370 -0.051 0.000 0.426 81 G N -4.333 104.446 108.800 -0.035 0.000 2.225 81 G HA2 -0.444 3.496 3.960 -0.033 0.000 0.267 81 G HA3 -0.444 3.501 3.960 -0.026 0.000 0.267 81 G C -1.146 173.736 174.900 -0.030 0.000 1.024 81 G CA 0.685 45.767 45.100 -0.031 0.000 0.784 81 G HN 0.324 8.586 8.290 -0.041 0.003 0.507 82 N N -0.060 118.619 118.700 -0.035 0.000 2.295 82 N HA 0.214 4.937 4.740 -0.028 0.000 0.293 82 N C -1.836 173.649 175.510 -0.042 0.000 1.040 82 N CA -1.091 51.939 53.050 -0.032 0.000 0.840 82 N CB 3.447 41.918 38.487 -0.026 0.000 1.468 82 N HN -0.186 8.012 8.380 -0.042 0.156 0.478 83 K N 1.529 121.906 120.400 -0.040 0.000 2.412 83 K HA -0.199 4.089 4.320 -0.054 0.000 0.281 83 K C -0.881 175.687 176.600 -0.053 0.000 1.027 83 K CA 0.767 57.026 56.287 -0.047 0.000 0.989 83 K CB 0.012 32.488 32.500 -0.039 0.000 0.935 83 K HN 0.307 8.537 8.250 -0.033 0.000 0.475 84 V N -0.710 119.165 119.914 -0.066 0.000 2.769 84 V HA 0.796 5.025 4.120 -0.079 -0.156 0.312 84 V C -0.643 175.403 176.094 -0.079 0.000 1.061 84 V CA -2.710 59.544 62.300 -0.077 0.000 0.931 84 V CB 2.464 34.242 31.823 -0.075 0.000 1.010 84 V HN -0.293 7.855 8.190 -0.070 0.000 0.433 85 T N 7.285 121.777 114.554 -0.103 0.000 2.772 85 T HA 0.281 4.587 4.350 -0.073 0.000 0.288 85 T C -0.952 173.674 174.700 -0.123 0.000 0.994 85 T CA -0.611 61.432 62.100 -0.094 0.000 0.951 85 T CB 1.315 70.138 68.868 -0.075 0.000 0.933 85 T HN 0.662 8.712 8.240 -0.133 0.110 0.447 86 L N 7.381 128.547 121.223 -0.096 0.000 2.276 86 L HA 0.672 5.180 4.340 -0.136 -0.250 0.286 86 L C -0.559 176.199 176.870 -0.186 0.000 1.061 86 L CA -1.094 53.669 54.840 -0.127 0.000 0.807 86 L CB 0.715 42.723 42.059 -0.085 0.000 1.177 86 L HN 0.465 8.647 8.230 -0.080 0.000 0.429 87 D N 3.399 123.715 120.400 -0.141 0.000 2.857 87 D HA 0.292 4.760 4.640 -0.286 0.000 0.227 87 D C -1.667 174.601 176.300 -0.054 0.000 1.192 87 D CA -0.955 52.975 54.000 -0.117 0.000 0.857 87 D CB 4.515 45.370 40.800 0.092 0.000 1.645 87 D HN 0.233 8.557 8.370 -0.078 0.000 0.482 88 W N 1.861 123.225 121.300 0.108 0.000 2.489 88 W HA -0.087 4.638 4.660 0.108 0.000 0.327 88 W C 0.369 176.952 176.519 0.106 0.000 1.436 88 W CA -0.148 57.255 57.345 0.097 0.000 1.315 88 W CB -0.439 29.052 29.460 0.052 0.000 1.373 88 W HN 0.308 8.406 8.180 -0.136 0.000 0.557 89 A N 6.767 129.824 122.820 0.395 0.000 2.594 89 A HA -0.194 4.228 4.320 0.171 0.000 0.291 89 A C -1.096 176.595 177.584 0.178 0.000 1.374 89 A CA 0.758 52.960 52.037 0.275 0.000 1.025 89 A CB -1.354 17.880 19.000 0.390 0.000 1.072 89 A HN 0.033 8.462 8.150 0.464 0.000 0.555 90 K N 4.117 124.585 120.400 0.113 0.000 2.427 90 K HA 0.423 4.782 4.320 0.064 0.000 0.252 90 K C -1.621 174.992 176.600 0.022 0.000 0.931 90 K CA -2.585 53.744 56.287 0.071 0.000 0.793 90 K CB 1.783 34.337 32.500 0.089 0.000 1.211 90 K HN -0.223 8.080 8.250 0.088 0.000 0.426 91 P HA 0.223 4.632 4.420 -0.019 0.000 0.288 91 P C -1.436 175.861 177.300 -0.004 0.000 1.291 91 P CA -0.192 62.904 63.100 -0.006 0.000 0.766 91 P CB 1.126 32.823 31.700 -0.005 0.000 1.242 92 K N -1.687 118.708 120.400 -0.008 0.000 2.625 92 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 92 K C -0.156 176.442 176.600 -0.004 0.000 1.412 92 K CA -0.086 56.198 56.287 -0.005 0.000 0.989 92 K CB 1.242 33.737 32.500 -0.008 0.000 1.682 92 K HN 0.369 8.613 8.250 -0.010 0.000 0.496 93 G N -1.575 107.221 108.800 -0.006 0.000 2.293 93 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.282 93 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.282 93 G C -1.295 173.602 174.900 -0.004 0.000 1.299 93 G CA -0.560 44.537 45.100 -0.005 0.000 1.018 93 G HN -0.746 7.539 8.290 -0.008 0.000 0.478 94 E N -1.606 118.592 120.200 -0.003 0.000 2.511 94 E HA 0.035 4.384 4.350 -0.003 0.000 0.196 94 E C -0.014 176.584 176.600 -0.002 0.000 1.066 94 E CA 0.302 56.700 56.400 -0.003 0.000 0.871 94 E CB -0.098 29.601 29.700 -0.002 0.000 0.863 94 E HN 0.124 8.482 8.360 -0.003 0.000 0.520 95 G N 0.454 109.253 108.800 -0.003 0.000 4.314 95 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.131 95 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.131 95 G C -1.110 173.789 174.900 -0.002 0.000 1.870 95 G CA -0.531 44.567 45.100 -0.002 0.000 0.933 95 G HN -0.152 8.036 8.290 -0.003 0.100 0.294 96 G N 1.506 110.306 108.800 -0.001 0.000 4.341 96 G HA2 0.087 4.047 3.960 0.000 0.000 0.252 96 G HA3 0.087 4.047 3.960 0.000 0.000 0.252 96 G C -1.572 173.328 174.900 0.000 0.000 2.181 96 G CA 0.603 45.703 45.100 -0.000 0.000 0.602 96 G HN -0.260 8.030 8.290 -0.001 0.000 0.346 97 S N 2.753 118.453 115.700 -0.000 0.000 2.519 97 S HA 0.357 4.826 4.470 -0.000 0.000 0.309 97 S C -0.419 174.181 174.600 -0.001 0.000 1.100 97 S CA -0.360 57.840 58.200 -0.001 0.000 1.059 97 S CB 1.213 64.412 63.200 -0.001 0.000 1.008 97 S HN -0.035 8.274 8.310 -0.001 0.000 0.478 98 G N 3.319 112.119 108.800 -0.001 0.000 2.067 98 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.080 98 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.080 98 G C -2.861 172.038 174.900 -0.000 0.000 2.159 98 G CA 0.197 45.296 45.100 -0.001 0.000 1.192 98 G HN 0.275 8.564 8.290 -0.000 0.000 0.351 99 P HA 0.147 4.568 4.420 0.001 0.000 0.270 99 P C -1.099 176.202 177.300 0.002 0.000 1.242 99 P CA 0.110 63.211 63.100 0.002 0.000 0.768 99 P CB -0.047 31.655 31.700 0.004 0.000 0.820 100 S N 2.085 117.786 115.700 0.001 0.000 2.672 100 S HA 0.168 4.639 4.470 0.002 0.000 0.271 100 S C -0.846 173.754 174.600 0.001 0.000 1.171 100 S CA -0.233 57.968 58.200 0.001 0.000 0.817 100 S CB 2.333 65.533 63.200 0.000 0.000 1.150 100 S HN 0.034 8.344 8.310 0.000 0.000 0.478 101 S N -0.235 115.465 115.700 0.001 0.000 2.527 101 S HA 0.164 4.635 4.470 0.000 0.000 0.225 101 S C 0.278 174.878 174.600 -0.000 0.000 1.046 101 S CA -0.071 58.130 58.200 0.001 0.000 0.929 101 S CB 0.644 63.844 63.200 0.001 0.000 0.851 101 S HN 0.078 8.388 8.310 0.001 0.000 0.565 102 G N 0.000 108.800 108.800 0.000 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 102 G HN 0.000 8.290 8.290 0.000 0.000 0.925