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 1x4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNTK QLRFEDVVNQ SSPKNCTVYC GGIASGLTDQ LMRQTFSPFG DATA SEQUENCE QIMEIRVFPE KGYSFVRFST HESAAHAIVS VNGTTIEGHV VKCYWGKESP DATA SEQUENCE DMTSGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.386 115.314 115.700 -0.000 0.000 2.704 2 S HA 0.731 5.201 4.470 -0.000 0.000 0.305 2 S C -0.900 173.700 174.600 0.001 0.000 1.107 2 S CA -0.278 57.922 58.200 -0.000 0.000 0.993 2 S CB 1.958 65.158 63.200 -0.000 0.000 1.110 2 S HN 0.540 8.850 8.310 -0.000 0.000 0.534 3 S N -0.725 114.976 115.700 0.001 0.000 2.570 3 S HA 0.609 5.080 4.470 0.002 0.000 0.270 3 S C -2.037 172.564 174.600 0.002 0.000 1.149 3 S CA -0.475 57.726 58.200 0.002 0.000 0.837 3 S CB 1.673 64.874 63.200 0.002 0.000 1.124 3 S HN 0.406 8.717 8.310 0.001 0.000 0.465 4 G N 2.455 111.257 108.800 0.003 0.000 3.163 4 G HA2 -0.033 3.929 3.960 0.003 0.000 0.266 4 G HA3 -0.033 3.928 3.960 0.003 0.000 0.266 4 G C -1.734 173.168 174.900 0.004 0.000 3.692 4 G CA 0.377 45.479 45.100 0.003 0.000 0.490 4 G HN 0.054 8.345 8.290 0.003 0.000 0.318 5 S N 1.821 117.524 115.700 0.004 0.000 2.647 5 S HA 0.270 4.744 4.470 0.006 0.000 0.300 5 S C -0.439 174.165 174.600 0.006 0.000 1.129 5 S CA 0.357 58.560 58.200 0.006 0.000 1.029 5 S CB 0.861 64.064 63.200 0.006 0.000 1.007 5 S HN -0.003 8.309 8.310 0.004 0.000 0.484 6 S N 5.384 121.088 115.700 0.007 0.000 2.586 6 S HA 0.116 4.590 4.470 0.007 0.000 0.218 6 S C -1.491 173.114 174.600 0.008 0.000 0.761 6 S CA 0.834 59.038 58.200 0.007 0.000 0.999 6 S CB 0.243 63.447 63.200 0.006 0.000 1.634 6 S HN 0.326 8.641 8.310 0.007 0.000 0.482 7 G N 0.251 109.056 108.800 0.010 0.000 2.563 7 G HA2 0.267 4.234 3.960 0.011 0.000 0.302 7 G HA3 0.267 4.234 3.960 0.012 0.000 0.302 7 G C -1.763 173.144 174.900 0.012 0.000 1.301 7 G CA 0.002 45.109 45.100 0.011 0.000 0.965 7 G HN -0.177 8.119 8.290 0.009 0.000 0.480 8 N N -0.635 118.074 118.700 0.014 0.000 2.554 8 N HA -0.005 4.744 4.740 0.015 0.000 0.271 8 N C -1.651 173.869 175.510 0.017 0.000 1.081 8 N CA 0.634 53.693 53.050 0.015 0.000 0.994 8 N CB 2.971 41.465 38.487 0.013 0.000 1.641 8 N HN 0.018 8.407 8.380 0.014 0.000 0.511 9 T N 2.265 116.830 114.554 0.020 0.000 1.803 9 T HA -0.232 4.133 4.350 0.025 0.000 0.613 9 T C -1.724 172.990 174.700 0.024 0.000 0.923 9 T CA 0.826 62.939 62.100 0.022 0.000 3.257 9 T CB 0.118 68.998 68.868 0.020 0.000 1.901 9 T HN 0.180 8.432 8.240 0.020 0.000 0.423 10 K N 2.951 123.367 120.400 0.028 0.000 2.318 10 K HA 0.266 4.604 4.320 0.029 0.000 0.265 10 K C -0.382 176.239 176.600 0.036 0.000 1.055 10 K CA -0.954 55.351 56.287 0.030 0.000 0.896 10 K CB 1.572 34.089 32.500 0.027 0.000 1.479 10 K HN -0.244 8.023 8.250 0.029 0.000 0.449 11 Q N -3.859 115.964 119.800 0.037 0.000 0.767 11 Q HA -0.374 3.990 4.340 0.040 0.000 0.402 11 Q C -1.397 174.631 176.000 0.046 0.000 1.061 11 Q CA 0.575 56.402 55.803 0.041 0.000 0.363 11 Q CB -0.483 28.279 28.738 0.040 0.000 5.425 11 Q HN 0.075 8.366 8.270 0.035 0.000 0.406 12 L N 0.533 121.785 121.223 0.048 0.000 2.356 12 L HA 0.212 4.584 4.340 0.054 0.000 0.277 12 L C -0.272 176.637 176.870 0.065 0.000 0.996 12 L CA -1.188 53.685 54.840 0.054 0.000 0.822 12 L CB 1.200 43.291 42.059 0.054 0.000 1.256 12 L HN 0.191 8.447 8.230 0.043 0.000 0.413 13 R N 2.848 123.390 120.500 0.069 0.000 2.570 13 R HA -0.101 4.306 4.340 0.111 0.000 0.277 13 R C 1.407 177.773 176.300 0.110 0.000 1.039 13 R CA -0.092 56.065 56.100 0.095 0.000 1.065 13 R CB 0.844 31.192 30.300 0.080 0.000 0.964 13 R HN 0.393 8.698 8.270 0.059 0.000 0.428 14 F N 6.835 126.788 119.950 0.005 0.000 2.154 14 F HA -0.374 4.122 4.527 -0.052 0.000 0.301 14 F C 0.901 176.702 175.800 0.002 0.000 1.087 14 F CA 4.530 62.513 58.000 -0.028 0.000 1.274 14 F CB 0.171 39.139 39.000 -0.054 0.000 1.009 14 F HN 0.661 9.130 8.300 0.281 0.000 0.485 15 E N -2.275 117.950 120.200 0.042 0.000 2.204 15 E HA -0.329 3.934 4.350 -0.145 0.000 0.194 15 E C 0.709 177.262 176.600 -0.078 0.000 0.989 15 E CA 2.646 59.021 56.400 -0.042 0.000 0.824 15 E CB -0.571 29.174 29.700 0.075 0.000 0.756 15 E HN 0.421 8.886 8.360 0.200 0.014 0.477 16 D N -1.121 119.262 120.400 -0.028 0.000 2.162 16 D HA -0.095 4.541 4.640 -0.006 0.000 0.205 16 D C 1.958 178.272 176.300 0.023 0.000 0.964 16 D CA 3.065 57.065 54.000 0.001 0.000 0.847 16 D CB 0.909 41.728 40.800 0.031 0.000 0.988 16 D HN -0.502 7.722 8.370 0.005 0.149 0.480 17 V N -0.155 119.774 119.914 0.025 0.000 2.358 17 V HA -0.202 4.125 4.120 0.346 0.000 0.246 17 V C 2.183 178.404 176.094 0.212 0.000 1.047 17 V CA 3.184 65.595 62.300 0.184 0.000 1.035 17 V CB -0.058 31.809 31.823 0.073 0.000 0.658 17 V HN 0.295 8.472 8.190 -0.021 0.000 0.452 18 V N -0.631 119.203 119.914 -0.132 0.000 2.670 18 V HA -0.113 4.092 4.120 0.142 0.000 0.344 18 V C -1.182 174.897 176.094 -0.025 0.000 1.648 18 V CA -0.131 62.114 62.300 -0.092 0.000 1.673 18 V CB -2.812 28.675 31.823 -0.561 0.000 1.382 18 V HN -0.082 7.902 8.190 -0.345 0.000 0.503 19 N N 0.085 118.780 118.700 -0.008 0.000 2.351 19 N HA -0.029 4.568 4.740 -0.239 0.000 0.327 19 N C 0.329 175.729 175.510 -0.183 0.000 0.832 19 N CA 0.412 53.375 53.050 -0.145 0.000 0.596 19 N CB 0.429 38.854 38.487 -0.103 0.000 2.321 19 N HN -0.135 8.192 8.380 0.083 0.103 1.009 20 Q N 0.260 119.993 119.800 -0.112 0.000 2.142 20 Q HA -0.382 3.922 4.340 -0.060 0.000 0.213 20 Q C 0.096 175.946 176.000 -0.250 0.000 1.004 20 Q CA 3.082 58.818 55.803 -0.112 0.000 0.883 20 Q CB 0.493 29.269 28.738 0.063 0.000 0.939 20 Q HN -0.272 7.991 8.270 -0.012 0.000 0.413 21 S N -3.107 112.284 115.700 -0.515 0.000 2.536 21 S HA 0.095 4.384 4.470 -0.301 0.000 0.298 21 S C -0.826 173.448 174.600 -0.543 0.000 1.083 21 S CA -1.418 56.493 58.200 -0.482 0.000 0.995 21 S CB 2.149 65.029 63.200 -0.534 0.000 1.058 21 S HN -0.366 7.506 8.310 -0.727 0.002 0.488 22 S N 3.358 118.833 115.700 -0.375 0.000 2.553 22 S HA -0.078 4.187 4.470 -0.343 0.000 0.293 22 S C -0.461 173.818 174.600 -0.534 0.000 1.296 22 S CA -0.034 57.948 58.200 -0.363 0.000 1.046 22 S CB 0.068 63.136 63.200 -0.220 0.000 0.810 22 S HN 0.302 8.448 8.310 -0.275 0.000 0.505 23 P HA 0.034 3.824 4.420 -1.049 0.000 0.223 23 P C -0.285 176.875 177.300 -0.233 0.000 1.151 23 P CA 1.471 64.240 63.100 -0.552 0.000 0.787 23 P CB 0.473 31.965 31.700 -0.347 0.000 0.788 24 K N -4.152 116.146 120.400 -0.169 0.000 2.057 24 K HA -0.250 4.043 4.320 -0.045 0.000 0.206 24 K C 0.786 177.367 176.600 -0.031 0.000 1.050 24 K CA 2.029 58.271 56.287 -0.075 0.000 0.935 24 K CB -0.264 32.194 32.500 -0.069 0.000 0.715 24 K HN -0.157 7.927 8.250 -0.202 0.044 0.439 25 N N -0.871 117.795 118.700 -0.056 0.000 2.500 25 N HA -0.043 4.721 4.740 0.039 0.000 0.236 25 N C -1.422 174.139 175.510 0.085 0.000 1.022 25 N CA -0.347 52.709 53.050 0.010 0.000 0.935 25 N CB -0.198 38.282 38.487 -0.012 0.000 1.147 25 N HN -0.517 7.791 8.380 -0.120 0.000 0.512 26 C N 6.644 126.073 119.300 0.215 0.000 2.258 26 C HA 0.270 5.046 4.460 0.526 0.000 0.321 26 C C -1.401 173.876 174.990 0.478 0.000 1.168 26 C CA -0.991 58.298 59.018 0.451 0.000 1.531 26 C CB 0.230 28.239 27.740 0.449 0.000 2.095 26 C HN 0.114 8.448 8.230 0.173 0.000 0.449 27 T N 6.221 121.147 114.554 0.619 0.000 2.906 27 T HA 0.141 4.690 4.350 0.331 0.000 0.295 27 T C -1.883 173.000 174.700 0.304 0.000 1.061 27 T CA -0.850 61.500 62.100 0.418 0.000 1.000 27 T CB 2.927 71.997 68.868 0.337 0.000 1.103 27 T HN 0.304 9.099 8.240 0.926 0.000 0.486 28 V N 3.292 123.315 119.914 0.182 0.000 2.380 28 V HA 0.560 4.794 4.120 -0.175 -0.219 0.286 28 V C -1.629 174.515 176.094 0.084 0.000 1.015 28 V CA -2.105 60.171 62.300 -0.039 0.000 0.834 28 V CB 1.290 32.971 31.823 -0.238 0.000 1.009 28 V HN 0.566 8.799 8.190 0.239 0.100 0.428 29 Y N 8.933 129.231 120.300 -0.002 0.000 2.504 29 Y HA 0.190 4.787 4.550 -0.131 -0.125 0.351 29 Y C -1.264 174.543 175.900 -0.155 0.000 0.988 29 Y CA -1.109 56.946 58.100 -0.076 0.000 1.239 29 Y CB 0.287 38.735 38.460 -0.021 0.000 1.128 29 Y HN 0.934 9.215 8.280 0.215 0.128 0.525 30 C N 9.669 128.652 119.300 -0.529 0.000 2.223 30 C HA 0.555 5.038 4.460 -0.352 -0.234 0.324 30 C C -1.304 173.326 174.990 -0.599 0.000 1.196 30 C CA -1.351 57.427 59.018 -0.400 0.000 1.628 30 C CB 0.774 28.514 27.740 0.001 0.000 2.229 30 C HN -0.069 7.897 8.230 -0.440 0.000 0.486 31 G N 6.079 114.525 108.800 -0.590 0.000 2.530 31 G HA2 0.557 4.341 3.960 -0.294 0.000 0.316 31 G HA3 0.557 4.340 3.960 -0.294 0.000 0.316 31 G C -1.928 172.902 174.900 -0.117 0.000 1.298 31 G CA -1.056 43.839 45.100 -0.341 0.000 0.948 31 G HN 0.563 8.437 8.290 -0.513 0.109 0.486 32 G N 2.491 111.258 108.800 -0.055 0.000 4.203 32 G HA2 -0.137 3.821 3.960 0.024 0.000 0.197 32 G HA3 -0.137 3.980 3.960 -0.008 -0.162 0.197 32 G C -1.394 173.495 174.900 -0.019 0.000 1.112 32 G CA 0.573 45.669 45.100 -0.007 0.000 0.856 32 G HN -0.373 7.884 8.290 -0.056 0.000 0.317 33 I N 0.642 121.173 120.570 -0.065 0.000 2.872 33 I HA -0.241 3.769 4.170 -0.267 0.000 0.291 33 I C -0.276 175.732 176.117 -0.182 0.000 1.216 33 I CA 0.445 61.645 61.300 -0.167 0.000 1.424 33 I CB 0.347 38.269 38.000 -0.130 0.000 1.351 33 I HN -0.406 7.767 8.210 -0.062 0.000 0.592 34 A N 6.181 128.814 122.820 -0.313 0.000 1.780 34 A HA 0.154 4.413 4.320 -0.102 0.000 0.208 34 A C 0.478 177.959 177.584 -0.172 0.000 1.761 34 A CA 1.109 53.035 52.037 -0.185 0.000 1.183 34 A CB 0.906 19.826 19.000 -0.133 0.000 1.162 34 A HN 0.449 8.263 8.150 -0.560 0.000 0.472 35 S N -2.438 113.107 115.700 -0.259 0.000 2.601 35 S HA 0.073 4.490 4.470 -0.088 0.000 0.244 35 S C 0.051 174.581 174.600 -0.117 0.000 1.001 35 S CA 0.020 58.138 58.200 -0.136 0.000 0.984 35 S CB 0.239 63.399 63.200 -0.066 0.000 0.842 35 S HN -0.116 7.903 8.310 -0.486 0.000 0.474 36 G N 0.037 108.747 108.800 -0.150 0.000 5.414 36 G HA2 0.051 3.979 3.960 -0.054 0.000 0.202 36 G HA3 0.051 3.968 3.960 -0.072 0.000 0.202 36 G C -2.187 172.667 174.900 -0.076 0.000 0.727 36 G CA 0.339 45.388 45.100 -0.086 0.000 0.670 36 G HN -0.324 7.770 8.290 -0.194 0.080 0.442 37 L N 1.376 122.552 121.223 -0.078 0.000 2.257 37 L HA 0.174 4.480 4.340 -0.057 0.000 0.290 37 L C -1.314 175.527 176.870 -0.049 0.000 1.044 37 L CA -0.069 54.733 54.840 -0.064 0.000 0.810 37 L CB 0.435 42.450 42.059 -0.073 0.000 1.193 37 L HN -0.284 7.897 8.230 -0.082 0.000 0.425 38 T N 1.542 116.077 114.554 -0.033 0.000 2.956 38 T HA 0.252 4.580 4.350 -0.036 0.000 0.312 38 T C -0.661 174.033 174.700 -0.009 0.000 1.151 38 T CA -1.338 60.746 62.100 -0.026 0.000 1.024 38 T CB 3.140 71.995 68.868 -0.022 0.000 1.140 38 T HN -0.187 8.037 8.240 -0.026 0.000 0.473 39 D N 3.207 123.600 120.400 -0.010 0.000 2.149 39 D HA -0.462 4.188 4.640 0.016 0.000 0.194 39 D C 1.646 177.956 176.300 0.017 0.000 1.001 39 D CA 5.091 59.094 54.000 0.005 0.000 0.849 39 D CB 0.165 40.962 40.800 -0.004 0.000 0.939 39 D HN 0.468 8.825 8.370 -0.023 0.000 0.449 40 Q N -1.538 118.266 119.800 0.007 0.000 2.181 40 Q HA -0.223 4.125 4.340 0.013 0.000 0.205 40 Q C 2.163 178.173 176.000 0.017 0.000 0.980 40 Q CA 2.863 58.672 55.803 0.010 0.000 0.862 40 Q CB -0.397 28.341 28.738 0.001 0.000 0.905 40 Q HN 0.243 8.508 8.270 -0.002 0.004 0.429 41 L N 0.293 121.525 121.223 0.014 0.000 1.973 41 L HA -0.279 4.063 4.340 0.004 0.000 0.208 41 L C 1.666 178.558 176.870 0.037 0.000 1.073 41 L CA 3.332 58.180 54.840 0.012 0.000 0.746 41 L CB -0.166 41.893 42.059 0.000 0.000 0.891 41 L HN -0.183 7.902 8.230 0.008 0.150 0.433 42 M N -2.697 116.948 119.600 0.076 0.000 2.108 42 M HA -0.424 4.165 4.480 0.181 0.000 0.261 42 M C 2.359 178.811 176.300 0.254 0.000 1.066 42 M CA 2.310 57.728 55.300 0.196 0.000 1.107 42 M CB -1.667 31.063 32.600 0.216 0.000 1.356 42 M HN -0.428 7.896 8.290 0.056 0.000 0.406 43 R N -0.466 120.117 120.500 0.139 0.000 2.073 43 R HA -0.396 4.019 4.340 0.126 0.000 0.234 43 R C 2.251 178.615 176.300 0.106 0.000 1.134 43 R CA 3.851 60.017 56.100 0.110 0.000 0.952 43 R CB -0.210 30.120 30.300 0.050 0.000 0.850 43 R HN 0.269 8.586 8.270 0.093 0.009 0.433 44 Q N -2.894 116.944 119.800 0.064 0.000 2.167 44 Q HA -0.217 4.144 4.340 0.036 0.000 0.202 44 Q C 1.885 177.901 176.000 0.026 0.000 0.970 44 Q CA 2.653 58.477 55.803 0.035 0.000 0.855 44 Q CB -0.127 28.616 28.738 0.009 0.000 0.911 44 Q HN -0.251 8.051 8.270 0.052 0.000 0.438 45 T N 0.319 114.878 114.554 0.009 0.000 2.737 45 T HA -0.241 4.060 4.350 -0.081 0.000 0.265 45 T C 1.973 176.659 174.700 -0.024 0.000 1.038 45 T CA 4.855 66.901 62.100 -0.090 0.000 1.144 45 T CB 0.454 69.174 68.868 -0.247 0.000 0.866 45 T HN 0.047 8.107 8.240 0.029 0.197 0.434 46 F N -0.762 119.337 119.950 0.247 0.000 2.743 46 F HA 0.091 5.027 4.527 0.682 0.000 0.297 46 F C 0.968 176.935 175.800 0.278 0.000 1.131 46 F CA 1.195 59.429 58.000 0.391 0.000 1.426 46 F CB -0.221 38.961 39.000 0.302 0.000 1.116 46 F HN 0.171 8.623 8.300 0.252 0.000 0.583 47 S N 1.552 117.413 115.700 0.270 0.000 2.401 47 S HA -0.323 4.188 4.470 0.131 0.037 0.236 47 S C 0.091 174.788 174.600 0.160 0.000 1.058 47 S CA 4.706 62.999 58.200 0.155 0.000 1.151 47 S CB -1.670 61.576 63.200 0.077 0.000 1.049 47 S HN 0.175 8.387 8.310 0.221 0.231 0.432 48 P HA -0.093 4.346 4.420 0.032 0.000 0.215 48 P C 0.987 178.354 177.300 0.112 0.000 1.157 48 P CA 1.645 64.762 63.100 0.029 0.000 0.859 48 P CB -0.239 31.392 31.700 -0.116 0.000 0.786 49 F N -1.147 118.901 119.950 0.164 0.000 2.214 49 F HA -0.443 4.147 4.527 0.106 0.000 0.302 49 F C -0.211 175.756 175.800 0.277 0.000 1.063 49 F CA 3.141 61.266 58.000 0.208 0.000 1.319 49 F CB 0.055 39.248 39.000 0.321 0.000 1.046 49 F HN -0.499 7.881 8.300 0.133 0.000 0.505 50 G N -7.333 101.809 108.800 0.569 0.000 2.333 50 G HA2 -0.078 4.080 3.960 0.329 0.000 0.288 50 G HA3 -0.078 4.281 3.960 0.664 0.000 0.288 50 G C -3.486 171.667 174.900 0.421 0.000 1.286 50 G CA -0.474 44.940 45.100 0.524 0.000 0.865 50 G HN -0.825 7.725 8.290 0.515 0.049 0.506 51 Q N 0.089 120.100 119.800 0.353 0.000 2.267 51 Q HA 0.064 4.450 4.340 0.076 0.000 0.255 51 Q C -0.786 175.118 176.000 -0.160 0.000 0.923 51 Q CA -0.273 55.600 55.803 0.117 0.000 0.925 51 Q CB 1.026 29.837 28.738 0.122 0.000 1.195 51 Q HN 0.150 8.685 8.270 0.442 0.000 0.417 52 I N 5.226 125.644 120.570 -0.254 0.000 2.412 52 I HA 0.037 3.715 4.170 -0.820 0.000 0.296 52 I C -0.215 175.776 176.117 -0.210 0.000 0.987 52 I CA -0.301 60.737 61.300 -0.437 0.000 1.180 52 I CB 1.285 39.078 38.000 -0.345 0.000 1.340 52 I HN 0.367 8.506 8.210 -0.119 0.000 0.455 53 M N 5.222 124.705 119.600 -0.195 0.000 2.544 53 M HA 0.235 4.680 4.480 -0.060 0.000 0.251 53 M C 0.522 176.779 176.300 -0.071 0.000 1.189 53 M CA 0.399 55.648 55.300 -0.086 0.000 1.218 53 M CB 0.790 33.365 32.600 -0.041 0.000 1.259 53 M HN 0.588 8.709 8.290 -0.282 0.000 0.495 54 E N -1.262 118.891 120.200 -0.078 0.000 2.266 54 E HA 0.269 4.599 4.350 -0.033 0.000 0.268 54 E C -2.251 174.329 176.600 -0.034 0.000 0.879 54 E CA -0.882 55.492 56.400 -0.043 0.000 0.762 54 E CB 2.850 32.533 29.700 -0.029 0.000 1.199 54 E HN -0.503 7.797 8.360 -0.100 0.000 0.422 55 I N 2.481 123.052 120.570 0.000 0.000 2.498 55 I HA 0.418 4.814 4.170 0.044 -0.200 0.290 55 I C -1.020 175.147 176.117 0.084 0.000 1.032 55 I CA -1.379 59.941 61.300 0.034 0.000 1.073 55 I CB 2.570 40.578 38.000 0.013 0.000 1.251 55 I HN 0.294 8.505 8.210 0.001 0.000 0.426 56 R N 6.894 127.491 120.500 0.163 0.000 2.473 56 R HA 0.382 4.806 4.340 0.139 0.000 0.303 56 R C -1.669 174.748 176.300 0.194 0.000 1.002 56 R CA -2.234 54.002 56.100 0.227 0.000 0.884 56 R CB 2.242 32.806 30.300 0.440 0.000 1.173 56 R HN 0.027 8.411 8.270 0.189 0.000 0.464 57 V N 0.738 120.692 119.914 0.066 0.000 2.407 57 V HA 0.291 4.401 4.120 -0.017 0.000 0.278 57 V C -1.769 174.274 176.094 -0.085 0.000 1.037 57 V CA -1.722 60.572 62.300 -0.009 0.000 0.900 57 V CB 0.891 32.685 31.823 -0.049 0.000 0.983 57 V HN 0.471 8.668 8.190 0.013 0.000 0.459 58 F N 7.408 127.135 119.950 -0.372 0.000 2.366 58 F HA 0.630 5.032 4.527 -0.208 0.000 0.357 58 F C -1.612 174.069 175.800 -0.200 0.000 1.107 58 F CA -3.386 54.412 58.000 -0.337 0.000 1.208 58 F CB 1.082 39.688 39.000 -0.656 0.000 1.464 58 F HN 0.643 8.892 8.300 -0.085 0.000 0.501 59 P HA -0.085 4.312 4.420 -0.038 0.000 0.234 59 P C -0.598 176.703 177.300 0.001 0.000 1.167 59 P CA 1.140 64.216 63.100 -0.039 0.000 0.763 59 P CB -0.096 31.564 31.700 -0.066 0.000 0.835 60 E N -5.933 114.290 120.200 0.037 0.000 2.364 60 E HA -0.076 4.300 4.350 0.043 0.000 0.196 60 E C 0.105 176.791 176.600 0.143 0.000 0.990 60 E CA 0.866 57.309 56.400 0.071 0.000 0.886 60 E CB -0.445 29.290 29.700 0.058 0.000 0.866 60 E HN 0.243 8.536 8.360 0.031 0.086 0.493 61 K N -1.603 118.939 120.400 0.237 0.000 2.313 61 K HA 0.070 4.529 4.320 0.232 0.000 0.197 61 K C 0.803 177.559 176.600 0.260 0.000 1.061 61 K CA -0.664 55.808 56.287 0.309 0.000 0.980 61 K CB 1.136 33.978 32.500 0.569 0.000 0.888 61 K HN -0.679 7.613 8.250 0.252 0.110 0.502 62 G N 0.111 109.028 108.800 0.194 0.000 2.164 62 G HA2 -0.335 3.763 3.960 0.040 0.000 0.212 62 G HA3 -0.335 3.689 3.960 0.106 0.000 0.212 62 G C -1.813 173.171 174.900 0.141 0.000 1.031 62 G CA 0.209 45.377 45.100 0.114 0.000 0.730 62 G HN 0.276 8.664 8.290 0.163 0.000 0.501 63 Y N -5.237 115.031 120.300 -0.053 0.000 2.670 63 Y HA 0.692 5.157 4.550 -0.298 -0.095 0.334 63 Y C -3.245 172.541 175.900 -0.190 0.000 1.185 63 Y CA -2.492 55.467 58.100 -0.234 0.000 1.053 63 Y CB 2.408 40.682 38.460 -0.309 0.000 1.298 63 Y HN -0.608 7.694 8.280 0.037 0.000 0.459 64 S N -2.216 113.211 115.700 -0.454 0.000 2.638 64 S HA 0.764 5.138 4.470 -0.420 -0.156 0.274 64 S C -1.980 172.441 174.600 -0.299 0.000 1.157 64 S CA -1.967 56.020 58.200 -0.354 0.000 0.826 64 S CB 2.828 65.949 63.200 -0.131 0.000 1.139 64 S HN 0.199 8.244 8.310 -0.442 0.000 0.474 65 F N 0.020 119.956 119.950 -0.023 0.000 2.538 65 F HA 0.401 4.956 4.527 0.048 0.000 0.325 65 F C -0.920 174.841 175.800 -0.065 0.000 1.066 65 F CA -1.445 56.568 58.000 0.022 0.000 0.946 65 F CB 4.558 43.614 39.000 0.094 0.000 1.199 65 F HN 0.598 8.855 8.300 0.128 0.120 0.473 66 V N 1.661 121.677 119.914 0.171 0.000 2.674 66 V HA 0.313 4.548 4.120 -0.120 -0.187 0.279 66 V C -1.603 174.466 176.094 -0.043 0.000 1.051 66 V CA -0.674 61.550 62.300 -0.127 0.000 0.912 66 V CB 1.934 33.410 31.823 -0.577 0.000 1.044 66 V HN 0.149 8.559 8.190 0.367 0.000 0.464 67 R N 5.560 126.033 120.500 -0.045 0.000 2.346 67 R HA 0.366 4.936 4.340 0.244 -0.084 0.311 67 R C -1.387 174.908 176.300 -0.007 0.000 0.983 67 R CA -1.185 54.965 56.100 0.082 0.000 0.880 67 R CB 2.405 32.737 30.300 0.053 0.000 1.100 67 R HN -0.146 8.073 8.270 -0.085 0.000 0.453 68 F N 1.305 121.277 119.950 0.037 0.000 2.450 68 F HA 0.492 5.197 4.527 0.045 -0.151 0.328 68 F C 0.874 176.725 175.800 0.086 0.000 1.068 68 F CA -1.552 56.484 58.000 0.060 0.000 1.007 68 F CB 2.611 41.659 39.000 0.079 0.000 1.251 68 F HN -0.537 8.112 8.300 0.582 0.000 0.492 69 S N -0.639 115.217 115.700 0.260 0.000 2.481 69 S HA -0.113 4.439 4.470 0.136 0.000 0.231 69 S C 0.138 174.856 174.600 0.198 0.000 0.996 69 S CA 1.461 59.767 58.200 0.177 0.000 0.942 69 S CB 0.568 63.847 63.200 0.132 0.000 0.768 69 S HN 0.613 9.086 8.310 0.271 0.000 0.520 70 T N -3.524 111.188 114.554 0.263 0.000 2.887 70 T HA 0.236 4.707 4.350 0.202 0.000 0.292 70 T C -0.669 174.199 174.700 0.281 0.000 1.087 70 T CA -1.547 60.696 62.100 0.238 0.000 1.009 70 T CB 2.993 71.989 68.868 0.214 0.000 1.203 70 T HN -0.645 7.756 8.240 0.344 0.045 0.518 71 H N 2.344 121.504 119.070 0.150 0.000 2.415 71 H HA -0.222 4.489 4.556 0.259 0.000 0.297 71 H C 1.240 176.682 175.328 0.190 0.000 1.048 71 H CA 3.349 59.495 56.048 0.163 0.000 1.365 71 H CB 0.793 30.561 29.762 0.011 0.000 1.421 71 H HN 0.455 8.911 8.280 0.294 0.000 0.533 72 E N 0.286 120.622 120.200 0.226 0.000 2.013 72 E HA -0.487 3.973 4.350 0.183 0.000 0.202 72 E C 1.614 178.379 176.600 0.274 0.000 1.018 72 E CA 3.753 60.310 56.400 0.262 0.000 0.834 72 E CB -0.491 29.441 29.700 0.386 0.000 0.770 72 E HN 0.272 8.793 8.360 0.269 0.000 0.459 73 S N -0.814 115.047 115.700 0.268 0.000 2.381 73 S HA -0.421 4.246 4.470 0.328 0.000 0.230 73 S C 1.726 176.100 174.600 -0.376 0.000 1.052 73 S CA 3.667 61.942 58.200 0.126 0.000 1.068 73 S CB -0.560 62.746 63.200 0.177 0.000 0.918 73 S HN -0.603 7.867 8.310 0.266 0.000 0.448 74 A N 0.723 123.186 122.820 -0.594 0.000 1.883 74 A HA -0.431 2.831 4.320 -1.764 0.000 0.217 74 A C 1.497 178.691 177.584 -0.650 0.000 1.186 74 A CA 2.911 54.406 52.037 -0.903 0.000 0.624 74 A CB -0.833 17.959 19.000 -0.346 0.000 0.822 74 A HN -0.730 7.266 8.150 -0.254 0.002 0.444 75 A N -1.604 120.996 122.820 -0.366 0.000 1.908 75 A HA -0.476 3.585 4.320 -0.431 0.000 0.218 75 A C 1.549 179.012 177.584 -0.203 0.000 1.181 75 A CA 3.098 54.951 52.037 -0.308 0.000 0.627 75 A CB -0.732 18.098 19.000 -0.285 0.000 0.818 75 A HN 0.230 8.170 8.150 -0.221 0.078 0.445 76 H N -1.050 118.029 119.070 0.014 0.000 2.267 76 H HA -0.371 4.305 4.556 0.200 0.000 0.297 76 H C 2.384 177.608 175.328 -0.172 0.000 1.080 76 H CA 4.058 60.148 56.048 0.069 0.000 1.278 76 H CB 0.042 29.886 29.762 0.137 0.000 1.365 76 H HN 0.106 8.373 8.280 -0.022 0.000 0.489 77 A N -1.809 120.820 122.820 -0.318 0.000 1.978 77 A HA -0.349 2.568 4.320 -2.339 0.000 0.220 77 A C 1.986 179.201 177.584 -0.614 0.000 1.170 77 A CA 3.035 54.456 52.037 -1.026 0.000 0.636 77 A CB -0.665 17.962 19.000 -0.621 0.000 0.810 77 A HN -0.263 7.756 8.150 -0.218 0.000 0.448 78 I N -1.141 119.170 120.570 -0.431 0.000 2.110 78 I HA -0.487 3.489 4.170 -0.323 0.000 0.236 78 I C 1.654 177.633 176.117 -0.230 0.000 1.068 78 I CA 4.153 65.232 61.300 -0.369 0.000 1.333 78 I CB 0.096 37.759 38.000 -0.562 0.000 1.054 78 I HN -0.326 7.500 8.210 -0.456 0.110 0.402 79 V N -2.265 117.557 119.914 -0.152 0.000 2.439 79 V HA -0.485 3.616 4.120 -0.031 0.000 0.253 79 V C 1.486 177.568 176.094 -0.020 0.000 1.074 79 V CA 3.727 66.005 62.300 -0.037 0.000 1.076 79 V CB -0.939 30.918 31.823 0.057 0.000 0.664 79 V HN 0.250 8.337 8.190 -0.172 0.000 0.461 80 S N -0.386 115.286 115.700 -0.047 0.000 2.303 80 S HA -0.118 4.387 4.470 0.058 0.000 0.207 80 S C 1.586 176.160 174.600 -0.043 0.000 1.025 80 S CA 2.821 61.031 58.200 0.015 0.000 0.953 80 S CB 0.576 63.878 63.200 0.171 0.000 0.932 80 S HN -0.654 7.564 8.310 -0.113 0.023 0.472 81 V N 0.427 120.240 119.914 -0.168 0.000 2.511 81 V HA -0.376 3.693 4.120 -0.084 0.000 0.257 81 V C 0.603 176.632 176.094 -0.109 0.000 1.088 81 V CA 2.463 64.674 62.300 -0.148 0.000 1.098 81 V CB -0.354 31.335 31.823 -0.223 0.000 0.674 81 V HN -0.147 7.738 8.190 -0.358 0.091 0.470 82 N N 0.164 118.796 118.700 -0.114 0.000 2.484 82 N HA -0.345 4.316 4.740 -0.132 0.000 0.295 82 N C -0.299 175.189 175.510 -0.037 0.000 1.240 82 N CA 1.368 54.365 53.050 -0.089 0.000 1.085 82 N CB -1.391 37.059 38.487 -0.062 0.000 1.465 82 N HN 0.085 8.249 8.380 -0.132 0.137 0.496 83 G N 3.662 112.440 108.800 -0.038 0.000 2.147 83 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.128 83 G HA3 -0.243 3.718 3.960 0.002 0.000 0.128 83 G C -0.879 174.015 174.900 -0.008 0.000 1.026 83 G CA -0.350 44.745 45.100 -0.010 0.000 0.693 83 G HN 0.083 8.321 8.290 -0.063 0.015 0.499 84 T N -1.168 113.373 114.554 -0.020 0.000 2.943 84 T HA 0.269 4.618 4.350 -0.002 0.000 0.284 84 T C -0.999 173.694 174.700 -0.012 0.000 1.015 84 T CA -1.828 60.266 62.100 -0.012 0.000 1.042 84 T CB 2.272 71.134 68.868 -0.011 0.000 1.055 84 T HN -0.211 8.006 8.240 -0.039 0.000 0.500 85 T N 3.665 118.215 114.554 -0.007 0.000 2.809 85 T HA 0.345 4.858 4.350 0.006 -0.159 0.296 85 T C -0.338 174.362 174.700 0.001 0.000 1.015 85 T CA -0.658 61.440 62.100 -0.004 0.000 0.954 85 T CB 0.973 69.831 68.868 -0.017 0.000 0.950 85 T HN 0.213 8.449 8.240 -0.007 0.000 0.450 86 I N 7.802 128.385 120.570 0.022 0.000 2.312 86 I HA 0.046 4.221 4.170 0.007 0.000 0.290 86 I C 0.031 176.200 176.117 0.087 0.000 1.008 86 I CA -0.176 61.141 61.300 0.029 0.000 1.226 86 I CB 0.618 38.623 38.000 0.008 0.000 1.371 86 I HN 0.519 8.751 8.210 0.037 0.000 0.468 87 E N 6.996 127.231 120.200 0.057 0.000 3.170 87 E HA -0.355 4.019 4.350 0.040 0.000 0.284 87 E C -0.285 176.328 176.600 0.023 0.000 0.967 87 E CA 0.911 57.362 56.400 0.086 0.000 0.919 87 E CB -2.411 27.389 29.700 0.166 0.000 1.469 87 E HN 1.106 9.480 8.360 0.023 0.000 0.444 88 G N -3.661 105.098 108.800 -0.069 0.000 2.141 88 G HA2 -0.399 3.473 3.960 -0.146 0.000 0.231 88 G HA3 -0.399 3.381 3.960 -0.299 0.000 0.231 88 G C -0.887 173.762 174.900 -0.419 0.000 0.984 88 G CA -0.036 44.923 45.100 -0.234 0.000 0.660 88 G HN 0.088 8.314 8.290 -0.022 0.051 0.525 89 H N 0.016 119.078 119.070 -0.013 0.000 2.589 89 H HA 0.389 4.941 4.556 -0.007 0.000 0.335 89 H C -1.542 173.775 175.328 -0.018 0.000 1.019 89 H CA -1.416 54.625 56.048 -0.012 0.000 1.213 89 H CB 1.979 31.734 29.762 -0.012 0.000 1.472 89 H HN -0.185 7.951 8.280 0.058 0.178 0.508 90 V N 6.550 126.509 119.914 0.074 0.000 2.585 90 V HA 0.137 4.459 4.120 0.018 -0.192 0.296 90 V C -0.934 175.176 176.094 0.026 0.000 1.035 90 V CA 0.243 62.564 62.300 0.035 0.000 1.084 90 V CB 0.918 32.756 31.823 0.025 0.000 0.953 90 V HN 0.590 8.818 8.190 0.063 0.000 0.483 91 V N 2.946 122.852 119.914 -0.013 0.000 2.881 91 V HA 0.865 5.068 4.120 -0.050 -0.114 0.316 91 V C -2.023 174.005 176.094 -0.110 0.000 1.070 91 V CA -3.061 59.203 62.300 -0.059 0.000 0.976 91 V CB 3.513 35.292 31.823 -0.072 0.000 1.038 91 V HN 0.738 8.918 8.190 -0.016 0.000 0.446 92 K N -0.393 119.886 120.400 -0.203 0.000 2.413 92 K HA 0.444 4.581 4.320 -0.305 0.000 0.257 92 K C -1.446 174.771 176.600 -0.637 0.000 0.946 92 K CA -1.733 54.309 56.287 -0.409 0.000 0.823 92 K CB 2.161 34.420 32.500 -0.402 0.000 1.109 92 K HN 0.653 8.739 8.250 -0.202 0.042 0.427 93 C N 5.308 124.268 119.300 -0.567 0.000 2.255 93 C HA 0.500 4.991 4.460 -0.331 -0.230 0.326 93 C C -0.932 173.810 174.990 -0.414 0.000 1.258 93 C CA -0.749 58.021 59.018 -0.414 0.000 1.676 93 C CB 0.053 27.648 27.740 -0.243 0.000 2.314 93 C HN 0.602 8.575 8.230 -0.428 0.000 0.509 94 Y N 3.601 123.909 120.300 0.012 0.000 2.773 94 Y HA 0.266 4.736 4.550 -0.132 0.000 0.323 94 Y C -0.499 175.336 175.900 -0.108 0.000 1.183 94 Y CA -2.425 55.651 58.100 -0.039 0.000 1.144 94 Y CB 2.050 40.542 38.460 0.054 0.000 1.340 94 Y HN 0.305 8.510 8.280 -0.034 0.055 0.531 95 W N 0.421 121.872 121.300 0.253 0.000 2.226 95 W HA 0.338 5.307 4.660 0.151 -0.219 0.379 95 W C 0.943 177.576 176.519 0.189 0.000 0.923 95 W CA -1.481 55.964 57.345 0.166 0.000 1.524 95 W CB -0.008 29.514 29.460 0.103 0.000 1.552 95 W HN 0.344 8.766 8.180 0.404 0.000 0.337 96 G N 3.451 112.556 108.800 0.507 0.000 2.118 96 G HA2 -0.285 3.998 3.960 0.539 0.000 0.268 96 G HA3 -0.285 4.123 3.960 0.747 0.000 0.268 96 G C -1.315 173.793 174.900 0.346 0.000 1.006 96 G CA 0.265 45.697 45.100 0.552 0.000 1.066 96 G HN -0.125 8.442 8.290 0.462 0.000 0.388 97 K N 4.181 124.724 120.400 0.239 0.000 2.185 97 K HA 0.107 4.498 4.320 0.118 0.000 0.269 97 K C 0.137 176.785 176.600 0.079 0.000 0.987 97 K CA -0.942 55.421 56.287 0.126 0.000 0.865 97 K CB 1.226 33.772 32.500 0.076 0.000 1.090 97 K HN -0.205 8.180 8.250 0.225 0.000 0.450 98 E N 3.565 123.785 120.200 0.033 0.000 2.415 98 E HA -0.073 4.274 4.350 -0.006 0.000 0.263 98 E C -0.325 176.280 176.600 0.010 0.000 0.995 98 E CA 0.383 56.785 56.400 0.005 0.000 0.915 98 E CB 0.363 30.055 29.700 -0.014 0.000 0.951 98 E HN 0.208 8.585 8.360 0.029 0.000 0.449 99 S N 4.001 119.710 115.700 0.014 0.000 2.568 99 S HA 0.008 4.481 4.470 0.003 0.000 0.282 99 S C -1.499 173.101 174.600 0.000 0.000 1.338 99 S CA -0.739 57.466 58.200 0.008 0.000 1.045 99 S CB 0.644 63.853 63.200 0.015 0.000 0.873 99 S HN -0.035 8.286 8.310 0.018 0.000 0.516 100 P HA 0.143 4.558 4.420 -0.009 0.000 0.269 100 P C -1.163 176.135 177.300 -0.004 0.000 1.263 100 P CA 0.010 63.105 63.100 -0.007 0.000 0.813 100 P CB 0.108 31.802 31.700 -0.011 0.000 0.868 101 D N 3.868 124.266 120.400 -0.003 0.000 2.110 101 D HA -0.209 4.433 4.640 0.003 0.000 0.202 101 D C -0.259 176.040 176.300 -0.001 0.000 0.975 101 D CA 1.499 55.499 54.000 0.000 0.000 0.839 101 D CB 0.016 40.816 40.800 0.000 0.000 0.996 101 D HN 0.393 8.760 8.370 -0.005 0.000 0.464 102 M N -0.318 119.279 119.600 -0.004 0.000 2.393 102 M HA 0.174 4.652 4.480 -0.004 0.000 0.299 102 M C -1.130 175.166 176.300 -0.007 0.000 1.103 102 M CA -0.075 55.222 55.300 -0.005 0.000 0.910 102 M CB 1.550 34.147 32.600 -0.005 0.000 1.659 102 M HN -0.360 7.926 8.290 -0.006 0.000 0.445 103 T N 2.123 116.672 114.554 -0.008 0.000 3.792 103 T HA 0.033 4.377 4.350 -0.010 0.000 0.290 103 T C -0.588 174.107 174.700 -0.009 0.000 0.946 103 T CA 0.009 62.103 62.100 -0.009 0.000 1.172 103 T CB 1.306 70.167 68.868 -0.011 0.000 1.095 103 T HN 0.228 8.464 8.240 -0.006 0.000 0.453 104 S N 1.899 117.594 115.700 -0.008 0.000 3.209 104 S HA -0.147 4.320 4.470 -0.006 0.000 0.787 104 S C -1.015 173.581 174.600 -0.008 0.000 0.904 104 S CA 0.107 58.303 58.200 -0.007 0.000 1.341 104 S CB 0.477 63.673 63.200 -0.006 0.000 1.100 104 S HN -0.242 8.064 8.310 -0.007 0.000 0.534 105 G N 3.038 111.833 108.800 -0.008 0.000 2.798 105 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.658 105 G HA3 -0.121 3.833 3.960 -0.009 0.000 0.658 105 G C -1.909 172.985 174.900 -0.010 0.000 1.148 105 G CA -0.716 44.379 45.100 -0.009 0.000 1.200 105 G HN 0.237 8.522 8.290 -0.007 0.000 0.519 106 P HA 0.726 5.138 4.420 -0.013 0.000 0.275 106 P C -0.743 176.549 177.300 -0.013 0.000 1.270 106 P CA -0.107 62.986 63.100 -0.012 0.000 0.791 106 P CB 1.547 33.240 31.700 -0.011 0.000 1.089 107 S N -2.234 113.458 115.700 -0.014 0.000 2.636 107 S HA 0.552 5.014 4.470 -0.013 0.000 0.268 107 S C -1.758 172.833 174.600 -0.015 0.000 1.159 107 S CA -0.256 57.935 58.200 -0.014 0.000 0.815 107 S CB 1.407 64.598 63.200 -0.016 0.000 1.130 107 S HN 0.396 8.698 8.310 -0.015 0.000 0.471 108 S N -0.436 115.255 115.700 -0.015 0.000 2.567 108 S HA 0.741 5.200 4.470 -0.017 0.000 0.270 108 S C -1.490 173.101 174.600 -0.015 0.000 1.152 108 S CA -0.451 57.739 58.200 -0.016 0.000 0.835 108 S CB 1.262 64.454 63.200 -0.014 0.000 1.115 108 S HN 0.548 8.849 8.310 -0.015 0.000 0.459 109 G N 0.000 108.790 108.800 -0.016 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 109 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 109 G HN 0.000 8.280 8.290 -0.017 0.000 0.925