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 2dbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSA LSRNGSFITK EKKDTVLRQV RLDPCDLQPI FDDMLHFLNP DATA SEQUENCE EELRVIEEIP QAEDKLDRLF EIIGVKSQEA SQTLLDSVYS HLPDLLSGPS 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 2 S N 0.638 116.335 115.700 -0.005 0.000 2.536 2 S HA 0.226 4.694 4.470 -0.003 0.000 0.287 2 S C -0.416 174.180 174.600 -0.006 0.000 1.101 2 S CA -0.007 58.190 58.200 -0.005 0.000 0.950 2 S CB 1.632 64.828 63.200 -0.007 0.000 1.056 2 S HN 0.124 8.430 8.310 -0.007 0.000 0.481 3 S N 3.374 119.072 115.700 -0.005 0.000 2.695 3 S HA 0.068 4.535 4.470 -0.006 0.000 0.275 3 S C -0.038 174.559 174.600 -0.005 0.000 1.203 3 S CA 0.039 58.236 58.200 -0.005 0.000 1.061 3 S CB -0.451 62.747 63.200 -0.004 0.000 1.152 3 S HN 0.419 8.727 8.310 -0.004 0.000 0.495 4 G N 5.216 114.011 108.800 -0.007 0.000 2.596 4 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.233 4 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.233 4 G C -1.059 173.835 174.900 -0.010 0.000 2.234 4 G CA -0.265 44.830 45.100 -0.007 0.000 0.878 4 G HN -0.113 8.172 8.290 -0.008 0.000 0.491 5 S N 1.154 116.847 115.700 -0.012 0.000 2.414 5 S HA 0.077 4.536 4.470 -0.018 0.000 0.290 5 S C -0.242 174.348 174.600 -0.016 0.000 1.160 5 S CA 0.798 58.988 58.200 -0.016 0.000 1.069 5 S CB -0.391 62.798 63.200 -0.019 0.000 1.012 5 S HN -0.083 8.220 8.310 -0.011 0.000 0.510 6 S N 4.770 120.460 115.700 -0.016 0.000 2.571 6 S HA 0.070 4.531 4.470 -0.016 0.000 0.205 6 S C 0.745 175.337 174.600 -0.014 0.000 0.865 6 S CA 0.496 58.688 58.200 -0.014 0.000 1.315 6 S CB 0.615 63.808 63.200 -0.011 0.000 0.952 6 S HN 0.609 8.909 8.310 -0.017 0.000 0.363 7 G N 3.558 112.351 108.800 -0.012 0.000 2.586 7 G HA2 0.030 3.985 3.960 -0.009 0.000 0.199 7 G HA3 0.030 3.986 3.960 -0.007 0.000 0.199 7 G C -1.196 173.697 174.900 -0.013 0.000 1.614 7 G CA 0.129 45.223 45.100 -0.010 0.000 0.921 7 G HN 0.087 8.371 8.290 -0.011 0.000 0.428 8 S N 1.437 117.130 115.700 -0.011 0.000 2.707 8 S HA 0.113 4.571 4.470 -0.020 0.000 0.303 8 S C -1.119 173.472 174.600 -0.015 0.000 1.132 8 S CA -0.363 57.830 58.200 -0.012 0.000 1.046 8 S CB 0.188 63.387 63.200 -0.002 0.000 1.004 8 S HN -0.056 8.249 8.310 -0.008 0.000 0.483 9 S N 5.138 120.822 115.700 -0.028 0.000 2.548 9 S HA 0.139 4.600 4.470 -0.015 0.000 0.276 9 S C -1.214 173.358 174.600 -0.048 0.000 1.129 9 S CA -0.019 58.164 58.200 -0.028 0.000 0.931 9 S CB 2.286 65.469 63.200 -0.027 0.000 1.068 9 S HN 0.182 8.468 8.310 -0.039 0.000 0.480 10 A N 4.313 127.114 122.820 -0.031 0.000 2.331 10 A HA 0.059 4.324 4.320 -0.093 0.000 0.283 10 A C -0.470 177.085 177.584 -0.048 0.000 1.142 10 A CA -0.063 51.949 52.037 -0.041 0.000 0.812 10 A CB 0.533 19.545 19.000 0.020 0.000 1.074 10 A HN 0.037 8.179 8.150 -0.012 0.000 0.497 11 L N 0.471 121.641 121.223 -0.089 0.000 3.040 11 L HA -0.359 4.038 4.340 -0.087 -0.109 0.594 11 L C 0.651 177.488 176.870 -0.055 0.000 1.002 11 L CA 0.564 55.366 54.840 -0.063 0.000 1.305 11 L CB -1.350 40.700 42.059 -0.015 0.000 1.539 11 L HN 0.341 8.475 8.230 -0.159 0.000 0.746 12 S N 3.512 119.171 115.700 -0.068 0.000 2.355 12 S HA -0.298 4.143 4.470 -0.048 0.000 0.222 12 S C 0.459 175.041 174.600 -0.031 0.000 1.031 12 S CA 2.654 60.824 58.200 -0.050 0.000 0.993 12 S CB 0.508 63.674 63.200 -0.055 0.000 0.859 12 S HN 0.404 8.660 8.310 -0.090 0.000 0.453 13 R N -3.701 116.784 120.500 -0.026 0.000 4.109 13 R HA 0.149 4.482 4.340 -0.012 0.000 0.101 13 R C -1.048 175.247 176.300 -0.007 0.000 0.690 13 R CA 0.870 56.962 56.100 -0.014 0.000 1.473 13 R CB 1.721 32.014 30.300 -0.012 0.000 1.608 13 R HN -0.445 7.806 8.270 -0.031 0.000 0.431 14 N N -0.139 118.557 118.700 -0.006 0.000 2.451 14 N HA 0.183 4.927 4.740 0.007 0.000 0.271 14 N C -2.135 173.380 175.510 0.008 0.000 1.410 14 N CA -0.576 52.477 53.050 0.004 0.000 0.884 14 N CB 1.327 39.818 38.487 0.007 0.000 1.332 14 N HN -0.008 8.365 8.380 -0.012 0.000 0.498 15 G N -2.573 106.225 108.800 -0.003 0.000 2.340 15 G HA2 -0.154 3.818 3.960 0.021 0.000 0.282 15 G HA3 -0.154 3.817 3.960 0.019 0.000 0.282 15 G C -2.182 172.680 174.900 -0.064 0.000 1.312 15 G CA -0.082 45.017 45.100 -0.001 0.000 0.942 15 G HN -0.716 7.565 8.290 -0.014 0.000 0.495 16 S N -0.274 115.363 115.700 -0.106 0.000 5.096 16 S HA 0.282 4.623 4.470 -0.216 0.000 0.162 16 S C 1.414 175.841 174.600 -0.289 0.000 1.106 16 S CA 0.601 58.623 58.200 -0.296 0.000 1.330 16 S CB 0.967 63.812 63.200 -0.591 0.000 1.881 16 S HN 0.190 8.488 8.310 -0.020 0.000 0.584 17 F N 0.826 120.769 119.950 -0.011 0.000 2.113 17 F HA -0.176 4.335 4.527 -0.026 0.000 0.297 17 F C 0.079 175.866 175.800 -0.022 0.000 1.103 17 F CA 2.177 60.161 58.000 -0.026 0.000 1.248 17 F CB 0.360 39.334 39.000 -0.043 0.000 0.999 17 F HN -0.126 7.979 8.300 -0.325 0.000 0.475 18 I N -4.503 116.184 120.570 0.195 0.000 2.692 18 I HA 0.184 4.427 4.170 0.122 0.000 0.293 18 I C -1.485 174.705 176.117 0.122 0.000 1.200 18 I CA -1.076 60.307 61.300 0.139 0.000 1.036 18 I CB 3.086 41.160 38.000 0.124 0.000 1.258 18 I HN -0.614 7.742 8.210 0.244 0.000 0.421 19 T N 0.797 115.416 114.554 0.108 0.000 2.926 19 T HA 0.488 4.882 4.350 0.074 0.000 0.289 19 T C 0.592 175.336 174.700 0.074 0.000 1.054 19 T CA -2.196 59.950 62.100 0.077 0.000 1.015 19 T CB 3.218 72.114 68.868 0.047 0.000 1.167 19 T HN -0.100 8.210 8.240 0.117 0.000 0.526 20 K N 0.739 121.166 120.400 0.046 0.000 2.147 20 K HA -0.298 4.035 4.320 0.022 0.000 0.205 20 K C 1.646 178.250 176.600 0.007 0.000 1.049 20 K CA 3.451 59.752 56.287 0.023 0.000 0.936 20 K CB -0.621 31.888 32.500 0.015 0.000 0.722 20 K HN 0.623 8.897 8.250 0.041 0.000 0.446 21 E N 0.221 120.431 120.200 0.017 0.000 2.038 21 E HA -0.303 4.048 4.350 0.003 0.000 0.195 21 E C 1.975 178.582 176.600 0.012 0.000 1.000 21 E CA 3.051 59.459 56.400 0.012 0.000 0.803 21 E CB -0.368 29.343 29.700 0.018 0.000 0.750 21 E HN -0.109 8.243 8.360 0.025 0.024 0.448 22 K N -1.892 118.531 120.400 0.038 0.000 2.097 22 K HA -0.257 4.096 4.320 0.054 0.000 0.206 22 K C 2.569 179.160 176.600 -0.014 0.000 1.049 22 K CA 2.918 59.239 56.287 0.057 0.000 0.933 22 K CB -0.106 32.469 32.500 0.125 0.000 0.717 22 K HN -0.651 7.630 8.250 0.051 0.000 0.442 23 K N -2.826 117.535 120.400 -0.066 0.000 2.152 23 K HA -0.342 3.598 4.320 -0.632 0.000 0.206 23 K C 1.545 177.999 176.600 -0.244 0.000 1.048 23 K CA 3.616 59.725 56.287 -0.295 0.000 0.933 23 K CB -0.248 32.127 32.500 -0.207 0.000 0.721 23 K HN -0.594 7.561 8.250 0.002 0.096 0.447 24 D N -1.296 119.034 120.400 -0.116 0.000 2.137 24 D HA -0.120 4.462 4.640 -0.096 0.000 0.202 24 D C 1.668 177.930 176.300 -0.064 0.000 0.970 24 D CA 3.030 56.981 54.000 -0.082 0.000 0.837 24 D CB 0.198 40.973 40.800 -0.042 0.000 0.981 24 D HN -0.623 7.568 8.370 -0.074 0.135 0.475 25 T N 2.401 116.932 114.554 -0.039 0.000 2.849 25 T HA -0.343 4.012 4.350 0.007 0.000 0.270 25 T C 2.396 177.091 174.700 -0.008 0.000 1.066 25 T CA 4.706 66.806 62.100 0.000 0.000 1.130 25 T CB -0.147 68.746 68.868 0.042 0.000 0.864 25 T HN -0.590 7.550 8.240 -0.033 0.080 0.481 26 V N 1.185 121.050 119.914 -0.081 0.000 2.283 26 V HA -0.355 3.733 4.120 -0.054 0.000 0.243 26 V C 2.416 178.455 176.094 -0.091 0.000 1.039 26 V CA 3.531 65.762 62.300 -0.116 0.000 1.016 26 V CB -0.097 31.555 31.823 -0.286 0.000 0.650 26 V HN -0.629 7.459 8.190 -0.127 0.026 0.449 27 L N -1.513 119.637 121.223 -0.121 0.000 2.191 27 L HA -0.352 3.951 4.340 -0.062 0.000 0.212 27 L C 1.721 178.570 176.870 -0.035 0.000 1.103 27 L CA 2.747 57.542 54.840 -0.075 0.000 0.769 27 L CB -0.962 41.046 42.059 -0.086 0.000 0.908 27 L HN -0.793 7.334 8.230 -0.172 0.000 0.438 28 R N -1.326 119.157 120.500 -0.028 0.000 2.159 28 R HA -0.404 3.930 4.340 -0.009 0.000 0.237 28 R C 2.537 178.842 176.300 0.009 0.000 1.131 28 R CA 3.658 59.754 56.100 -0.007 0.000 0.982 28 R CB -0.306 29.994 30.300 -0.000 0.000 0.868 28 R HN 0.098 8.318 8.270 -0.041 0.026 0.453 29 Q N -2.235 117.575 119.800 0.018 0.000 2.212 29 Q HA -0.206 4.156 4.340 0.037 0.000 0.199 29 Q C 1.924 177.941 176.000 0.028 0.000 0.950 29 Q CA 2.956 58.781 55.803 0.036 0.000 0.863 29 Q CB 0.240 29.020 28.738 0.069 0.000 0.944 29 Q HN -0.599 7.540 8.270 0.010 0.137 0.465 30 V N -1.260 118.664 119.914 0.016 0.000 2.535 30 V HA -0.255 3.879 4.120 0.023 0.000 0.246 30 V C 1.696 177.795 176.094 0.008 0.000 1.045 30 V CA 2.512 64.821 62.300 0.015 0.000 1.058 30 V CB -0.514 31.316 31.823 0.012 0.000 0.689 30 V HN -0.908 7.178 8.190 0.005 0.107 0.461 31 R N -1.798 118.703 120.500 0.001 0.000 2.159 31 R HA -0.226 4.243 4.340 -0.002 -0.130 0.237 31 R C 1.554 177.856 176.300 0.003 0.000 1.131 31 R CA 2.732 58.831 56.100 -0.001 0.000 0.982 31 R CB 0.031 30.328 30.300 -0.005 0.000 0.868 31 R HN 0.267 8.424 8.270 -0.002 0.112 0.453 32 L N -1.903 119.325 121.223 0.008 0.000 2.034 32 L HA -0.116 4.228 4.340 0.007 0.000 0.203 32 L C 0.683 177.559 176.870 0.010 0.000 1.074 32 L CA 1.887 56.733 54.840 0.009 0.000 0.748 32 L CB 0.893 42.959 42.059 0.013 0.000 0.905 32 L HN -0.568 7.641 8.230 0.010 0.027 0.439 33 D N -3.299 117.109 120.400 0.015 0.000 2.404 33 D HA 0.415 5.061 4.640 0.011 0.000 0.267 33 D C -1.811 174.499 176.300 0.017 0.000 1.194 33 D CA -2.875 51.134 54.000 0.015 0.000 0.910 33 D CB 1.685 42.496 40.800 0.019 0.000 1.090 33 D HN -0.664 7.717 8.370 0.018 0.000 0.511 34 P HA 0.127 4.555 4.420 0.014 0.000 0.274 34 P C -1.413 175.893 177.300 0.011 0.000 1.256 34 P CA -0.432 62.674 63.100 0.010 0.000 0.795 34 P CB 1.332 33.034 31.700 0.003 0.000 1.038 35 C N 0.153 119.459 119.300 0.010 0.000 3.607 35 C HA 0.068 4.531 4.460 0.005 0.000 0.351 35 C C -1.552 173.439 174.990 0.002 0.000 1.835 35 C CA 0.551 59.574 59.018 0.009 0.000 1.804 35 C CB 0.625 28.376 27.740 0.018 0.000 2.078 35 C HN 0.282 8.518 8.230 0.009 0.000 0.528 36 D N -1.380 119.025 120.400 0.008 0.000 2.706 36 D HA 0.115 4.743 4.640 -0.020 0.000 0.227 36 D C -1.819 174.491 176.300 0.016 0.000 1.233 36 D CA 0.559 54.557 54.000 -0.004 0.000 0.768 36 D CB 1.486 42.280 40.800 -0.009 0.000 1.490 36 D HN -0.501 7.881 8.370 0.020 0.000 0.458 37 L N 2.515 123.737 121.223 -0.002 0.000 3.313 37 L HA 0.257 4.672 4.340 0.125 0.000 0.320 37 L C -0.720 176.176 176.870 0.042 0.000 1.304 37 L CA -0.029 54.852 54.840 0.069 0.000 0.920 37 L CB 0.593 42.709 42.059 0.096 0.000 1.357 37 L HN 0.014 8.215 8.230 -0.048 0.000 0.602 38 Q N 1.450 121.249 119.800 -0.001 0.000 2.107 38 Q HA 0.138 4.434 4.340 -0.075 0.000 0.195 38 Q C -0.861 175.178 176.000 0.065 0.000 0.964 38 Q CA 3.788 59.585 55.803 -0.011 0.000 0.833 38 Q CB -1.409 27.299 28.738 -0.050 0.000 0.910 38 Q HN -0.044 8.220 8.270 -0.011 0.000 0.465 39 P HA -0.145 4.127 4.420 -0.246 0.000 0.218 39 P C 1.490 178.722 177.300 -0.115 0.000 1.146 39 P CA 2.978 65.918 63.100 -0.265 0.000 0.813 39 P CB -0.550 30.822 31.700 -0.547 0.000 0.778 40 I N -5.276 115.395 120.570 0.169 0.000 2.439 40 I HA -0.238 4.156 4.170 0.372 0.000 0.251 40 I C 1.786 178.018 176.117 0.191 0.000 1.139 40 I CA 2.790 64.257 61.300 0.278 0.000 1.438 40 I CB 0.012 38.181 38.000 0.281 0.000 1.085 40 I HN -0.300 7.982 8.210 0.182 0.037 0.427 41 F N -0.033 119.953 119.950 0.059 0.000 2.374 41 F HA -0.121 4.453 4.527 0.078 0.000 0.291 41 F C 1.573 177.417 175.800 0.073 0.000 1.084 41 F CA 2.510 60.549 58.000 0.066 0.000 1.413 41 F CB -0.270 38.760 39.000 0.050 0.000 1.099 41 F HN -0.266 8.278 8.300 0.632 0.136 0.534 42 D N -1.047 119.494 120.400 0.236 0.000 2.182 42 D HA -0.288 4.443 4.640 0.151 0.000 0.201 42 D C 1.618 177.998 176.300 0.134 0.000 0.986 42 D CA 3.997 58.081 54.000 0.140 0.000 0.847 42 D CB -0.281 40.552 40.800 0.056 0.000 0.942 42 D HN 0.323 8.725 8.370 0.233 0.108 0.467 43 D N -2.665 117.836 120.400 0.168 0.000 2.240 43 D HA -0.001 4.730 4.640 0.152 0.000 0.206 43 D C 1.190 177.686 176.300 0.327 0.000 0.963 43 D CA 2.184 56.317 54.000 0.222 0.000 0.863 43 D CB 0.834 41.821 40.800 0.311 0.000 0.973 43 D HN -0.675 7.771 8.370 0.172 0.026 0.501 44 M N -0.478 119.254 119.600 0.220 0.000 2.447 44 M HA -0.075 4.635 4.480 0.383 0.000 0.264 44 M C 2.187 178.642 176.300 0.258 0.000 1.095 44 M CA 1.517 56.946 55.300 0.214 0.000 1.125 44 M CB 0.185 32.745 32.600 -0.067 0.000 1.389 44 M HN -0.775 7.505 8.290 0.153 0.102 0.459 45 L N -1.953 119.406 121.223 0.226 0.000 2.189 45 L HA -0.472 3.964 4.340 0.161 0.000 0.214 45 L C 0.734 177.728 176.870 0.208 0.000 1.097 45 L CA 2.627 57.589 54.840 0.203 0.000 0.764 45 L CB -0.371 41.810 42.059 0.204 0.000 0.900 45 L HN 0.318 8.553 8.230 0.217 0.125 0.436 46 H N -3.992 115.114 119.070 0.061 0.000 2.343 46 H HA -0.169 4.348 4.556 -0.064 0.000 0.303 46 H C 1.691 176.948 175.328 -0.118 0.000 1.068 46 H CA 2.146 58.145 56.048 -0.081 0.000 1.359 46 H CB 0.949 30.579 29.762 -0.219 0.000 1.402 46 H HN -0.784 7.689 8.280 0.373 0.032 0.515 47 F N -3.569 116.435 119.950 0.089 0.000 2.202 47 F HA -0.267 4.263 4.527 0.004 0.000 0.301 47 F C 0.140 175.924 175.800 -0.026 0.000 1.082 47 F CA 3.321 61.324 58.000 0.005 0.000 1.313 47 F CB 0.084 39.064 39.000 -0.033 0.000 1.024 47 F HN -0.624 7.929 8.300 0.422 0.000 0.495 48 L N -5.280 116.040 121.223 0.161 0.000 2.468 48 L HA -0.037 4.457 4.340 0.057 -0.120 0.254 48 L C -0.479 176.407 176.870 0.026 0.000 1.171 48 L CA -0.264 54.619 54.840 0.072 0.000 0.809 48 L CB 0.928 43.026 42.059 0.065 0.000 1.155 48 L HN -0.305 8.024 8.230 0.206 0.024 0.473 49 N N -1.495 117.212 118.700 0.012 0.000 2.483 49 N HA 0.369 5.094 4.740 -0.024 0.000 0.285 49 N C -1.050 174.460 175.510 0.000 0.000 1.210 49 N CA -1.804 51.242 53.050 -0.007 0.000 0.931 49 N CB 1.708 40.190 38.487 -0.009 0.000 1.220 49 N HN -0.588 8.038 8.380 0.017 -0.236 0.542 50 P HA -0.124 4.298 4.420 0.004 0.000 0.217 50 P C 1.335 178.639 177.300 0.007 0.000 1.150 50 P CA 2.708 65.806 63.100 -0.002 0.000 0.832 50 P CB 0.392 32.085 31.700 -0.011 0.000 0.787 51 E N -1.742 118.461 120.200 0.004 0.000 2.152 51 E HA -0.172 4.183 4.350 0.008 0.000 0.192 51 E C 2.278 178.886 176.600 0.014 0.000 0.983 51 E CA 2.543 58.947 56.400 0.007 0.000 0.818 51 E CB -0.557 29.145 29.700 0.003 0.000 0.758 51 E HN 0.388 8.733 8.360 -0.002 0.014 0.467 52 E N -1.123 119.086 120.200 0.015 0.000 2.107 52 E HA -0.255 4.107 4.350 0.019 0.000 0.191 52 E C 2.315 178.935 176.600 0.034 0.000 0.982 52 E CA 2.452 58.865 56.400 0.021 0.000 0.809 52 E CB -0.310 29.401 29.700 0.018 0.000 0.756 52 E HN 0.059 8.308 8.360 0.011 0.118 0.459 53 L N -1.659 119.588 121.223 0.039 0.000 2.131 53 L HA -0.350 4.034 4.340 0.074 0.000 0.210 53 L C 1.819 178.720 176.870 0.051 0.000 1.092 53 L CA 3.104 57.978 54.840 0.056 0.000 0.759 53 L CB -0.501 41.591 42.059 0.055 0.000 0.903 53 L HN -0.265 7.984 8.230 0.031 0.000 0.435 54 R N -1.525 118.997 120.500 0.036 0.000 2.091 54 R HA -0.325 4.033 4.340 0.030 0.000 0.238 54 R C 2.100 178.420 176.300 0.034 0.000 1.136 54 R CA 3.348 59.467 56.100 0.031 0.000 0.959 54 R CB -0.449 29.864 30.300 0.021 0.000 0.856 54 R HN -0.537 7.626 8.270 0.030 0.125 0.437 55 V N -2.091 117.844 119.914 0.036 0.000 2.490 55 V HA -0.274 4.065 4.120 0.032 -0.200 0.250 55 V C 1.630 177.755 176.094 0.051 0.000 1.061 55 V CA 3.304 65.627 62.300 0.038 0.000 1.064 55 V CB -0.301 31.543 31.823 0.035 0.000 0.670 55 V HN -0.636 7.475 8.190 0.034 0.099 0.461 56 I N -3.336 117.274 120.570 0.067 0.000 2.703 56 I HA -0.247 3.980 4.170 0.096 0.000 0.259 56 I C 2.262 178.431 176.117 0.086 0.000 1.151 56 I CA 2.229 63.588 61.300 0.097 0.000 1.470 56 I CB -0.099 37.987 38.000 0.144 0.000 1.112 56 I HN -1.060 7.065 8.210 0.065 0.124 0.437 57 E N 0.598 120.837 120.200 0.066 0.000 2.153 57 E HA -0.367 4.011 4.350 0.047 0.000 0.194 57 E C 1.239 177.859 176.600 0.033 0.000 0.988 57 E CA 3.149 59.577 56.400 0.046 0.000 0.811 57 E CB -0.229 29.493 29.700 0.036 0.000 0.746 57 E HN 0.198 8.405 8.360 0.063 0.191 0.466 58 E N -3.235 116.985 120.200 0.033 0.000 2.153 58 E HA -0.227 4.134 4.350 0.019 0.000 0.194 58 E C 0.722 177.336 176.600 0.023 0.000 0.988 58 E CA 1.322 57.737 56.400 0.025 0.000 0.811 58 E CB 0.210 29.924 29.700 0.025 0.000 0.746 58 E HN -0.796 7.562 8.360 0.039 0.025 0.466 59 I N 0.523 121.113 120.570 0.033 0.000 2.363 59 I HA 0.019 4.203 4.170 0.023 0.000 0.292 59 I C -1.163 174.963 176.117 0.016 0.000 1.075 59 I CA -2.030 59.288 61.300 0.030 0.000 1.333 59 I CB 0.022 38.051 38.000 0.049 0.000 1.415 59 I HN -0.713 7.385 8.210 0.045 0.139 0.502 60 P HA -0.077 4.334 4.420 -0.015 0.000 0.217 60 P C -0.043 177.244 177.300 -0.022 0.000 1.154 60 P CA 0.637 63.731 63.100 -0.011 0.000 0.841 60 P CB 0.427 32.122 31.700 -0.009 0.000 0.788 61 Q N -1.060 118.732 119.800 -0.013 0.000 2.428 61 Q HA -0.099 4.225 4.340 -0.025 0.000 0.276 61 Q C 0.659 176.641 176.000 -0.030 0.000 1.059 61 Q CA 0.442 56.234 55.803 -0.019 0.000 0.923 61 Q CB 0.407 29.141 28.738 -0.006 0.000 1.283 61 Q HN -0.389 7.879 8.270 -0.004 0.000 0.447 62 A N 2.932 125.725 122.820 -0.046 0.000 1.911 62 A HA -0.172 4.066 4.320 -0.136 0.000 0.212 62 A C 1.951 179.533 177.584 -0.004 0.000 1.189 62 A CA 2.832 54.822 52.037 -0.077 0.000 0.639 62 A CB -0.189 18.752 19.000 -0.099 0.000 0.839 62 A HN 0.496 8.622 8.150 -0.039 0.000 0.449 63 E N -1.435 118.767 120.200 0.003 0.000 2.051 63 E HA -0.278 4.088 4.350 0.028 0.000 0.192 63 E C 1.889 178.506 176.600 0.029 0.000 0.991 63 E CA 3.298 59.708 56.400 0.016 0.000 0.799 63 E CB -0.470 29.229 29.700 -0.003 0.000 0.748 63 E HN 0.304 8.657 8.360 -0.011 0.000 0.449 64 D N -3.806 116.608 120.400 0.024 0.000 2.178 64 D HA -0.228 4.419 4.640 0.012 0.000 0.201 64 D C 1.969 178.315 176.300 0.077 0.000 0.980 64 D CA 2.638 56.656 54.000 0.030 0.000 0.842 64 D CB -0.215 40.597 40.800 0.021 0.000 0.948 64 D HN 0.163 8.541 8.370 0.014 0.000 0.472 65 K N -0.479 119.994 120.400 0.122 0.000 2.063 65 K HA -0.340 4.099 4.320 0.198 0.000 0.208 65 K C 1.994 178.828 176.600 0.390 0.000 1.048 65 K CA 3.134 59.571 56.287 0.250 0.000 0.928 65 K CB -0.178 32.445 32.500 0.205 0.000 0.713 65 K HN -0.773 7.406 8.250 0.081 0.119 0.442 66 L N -1.606 119.851 121.223 0.391 0.000 2.131 66 L HA -0.356 4.116 4.340 0.219 0.000 0.210 66 L C 1.069 177.951 176.870 0.020 0.000 1.092 66 L CA 3.126 58.107 54.840 0.236 0.000 0.759 66 L CB -0.342 41.803 42.059 0.144 0.000 0.903 66 L HN -0.576 7.831 8.230 0.307 0.008 0.435 67 D N -3.321 117.068 120.400 -0.018 0.000 2.178 67 D HA -0.267 4.243 4.640 -0.216 0.000 0.202 67 D C 2.523 178.851 176.300 0.047 0.000 0.974 67 D CA 3.494 57.454 54.000 -0.067 0.000 0.841 67 D CB -0.099 40.672 40.800 -0.047 0.000 0.953 67 D HN -0.591 7.668 8.370 0.028 0.127 0.478 68 R N -0.447 120.105 120.500 0.087 0.000 2.093 68 R HA -0.145 4.240 4.340 0.076 0.000 0.224 68 R C 2.120 178.478 176.300 0.097 0.000 1.101 68 R CA 2.113 58.268 56.100 0.092 0.000 0.979 68 R CB -0.199 30.158 30.300 0.096 0.000 0.877 68 R HN -0.770 7.432 8.270 0.101 0.129 0.441 69 L N -0.371 120.909 121.223 0.096 0.000 2.127 69 L HA -0.337 3.978 4.340 -0.042 0.000 0.211 69 L C 1.631 178.535 176.870 0.056 0.000 1.089 69 L CA 3.297 58.137 54.840 -0.001 0.000 0.757 69 L CB -0.214 41.699 42.059 -0.243 0.000 0.899 69 L HN -0.392 7.905 8.230 0.111 0.000 0.434 70 F N -2.421 117.463 119.950 -0.110 0.000 2.416 70 F HA -0.233 4.230 4.527 -0.106 0.000 0.296 70 F C 2.131 177.903 175.800 -0.047 0.000 1.099 70 F CA 2.488 60.438 58.000 -0.084 0.000 1.427 70 F CB -0.616 38.345 39.000 -0.065 0.000 1.079 70 F HN -0.675 7.887 8.300 0.477 0.024 0.536 71 E N -0.343 119.949 120.200 0.153 0.000 2.150 71 E HA -0.279 4.128 4.350 0.094 0.000 0.193 71 E C 1.766 178.390 176.600 0.040 0.000 0.985 71 E CA 3.396 59.847 56.400 0.086 0.000 0.814 71 E CB -0.270 29.471 29.700 0.069 0.000 0.752 71 E HN -0.556 7.795 8.360 0.169 0.110 0.466 72 I N -1.522 119.058 120.570 0.017 0.000 2.235 72 I HA -0.304 3.864 4.170 -0.004 0.000 0.241 72 I C 2.128 178.210 176.117 -0.058 0.000 1.085 72 I CA 3.498 64.790 61.300 -0.014 0.000 1.378 72 I CB 0.420 38.413 38.000 -0.012 0.000 1.076 72 I HN -0.534 7.677 8.210 0.028 0.016 0.415 73 I N -1.887 118.620 120.570 -0.105 0.000 2.394 73 I HA -0.345 3.725 4.170 -0.166 0.000 0.251 73 I C 1.886 177.894 176.117 -0.180 0.000 1.136 73 I CA 1.089 62.280 61.300 -0.181 0.000 1.425 73 I CB -1.664 36.162 38.000 -0.290 0.000 1.079 73 I HN -0.514 7.635 8.210 -0.102 0.000 0.425 74 G N -2.033 106.711 108.800 -0.094 0.000 2.462 74 G HA2 -0.215 3.754 3.960 0.015 0.000 0.220 74 G HA3 -0.215 3.865 3.960 0.064 -0.082 0.220 74 G C 1.102 176.032 174.900 0.050 0.000 1.121 74 G CA 2.048 47.153 45.100 0.008 0.000 0.758 74 G HN 0.212 8.333 8.290 -0.069 0.127 0.559 75 V N -0.964 118.935 119.914 -0.024 0.000 3.431 75 V HA -0.066 4.121 4.120 0.111 0.000 0.253 75 V C 0.652 176.645 176.094 -0.169 0.000 1.184 75 V CA 0.794 63.087 62.300 -0.012 0.000 1.104 75 V CB -0.402 31.433 31.823 0.019 0.000 0.799 75 V HN -0.757 7.264 8.190 -0.043 0.143 0.462 76 K N 0.053 120.317 120.400 -0.226 0.000 1.977 76 K HA -0.312 3.912 4.320 -0.160 0.000 0.218 76 K C 0.559 176.892 176.600 -0.444 0.000 1.051 76 K CA 3.110 59.248 56.287 -0.249 0.000 0.953 76 K CB 0.469 32.855 32.500 -0.190 0.000 0.727 76 K HN -0.518 7.509 8.250 -0.183 0.113 0.445 77 S N -8.526 106.732 115.700 -0.735 0.000 2.655 77 S HA 0.112 3.554 4.470 -1.713 0.000 0.273 77 S C -1.188 172.816 174.600 -0.993 0.000 1.177 77 S CA 0.002 57.571 58.200 -1.052 0.000 0.918 77 S CB 0.514 63.471 63.200 -0.406 0.000 1.217 77 S HN -0.740 7.192 8.310 -0.630 0.000 0.492 78 Q N -0.849 118.713 119.800 -0.397 0.000 2.250 78 Q HA -0.065 4.388 4.340 0.189 0.000 0.200 78 Q C 1.264 177.243 176.000 -0.036 0.000 0.941 78 Q CA 2.928 58.771 55.803 0.067 0.000 0.872 78 Q CB 0.124 29.051 28.738 0.314 0.000 0.965 78 Q HN 0.514 8.644 8.270 -0.233 0.000 0.480 79 E N 0.664 120.829 120.200 -0.059 0.000 2.153 79 E HA -0.400 3.946 4.350 -0.007 0.000 0.194 79 E C 1.230 177.779 176.600 -0.085 0.000 0.988 79 E CA 2.902 59.284 56.400 -0.029 0.000 0.811 79 E CB -0.548 29.160 29.700 0.013 0.000 0.746 79 E HN 0.268 8.583 8.360 -0.074 0.000 0.466 80 A N -2.914 119.805 122.820 -0.169 0.000 2.014 80 A HA 0.046 4.052 4.320 -0.523 0.000 0.210 80 A C 1.550 178.896 177.584 -0.397 0.000 1.188 80 A CA 1.692 53.522 52.037 -0.344 0.000 0.731 80 A CB -0.728 18.131 19.000 -0.234 0.000 0.858 80 A HN -0.097 7.924 8.150 -0.180 0.022 0.464 81 S N 0.215 115.746 115.700 -0.282 0.000 2.356 81 S HA -0.382 3.898 4.470 -0.317 0.000 0.223 81 S C 1.818 176.291 174.600 -0.210 0.000 1.032 81 S CA 3.317 61.377 58.200 -0.234 0.000 1.005 81 S CB -0.270 62.893 63.200 -0.062 0.000 0.867 81 S HN -0.512 7.572 8.310 -0.259 0.071 0.449 82 Q N 0.021 119.739 119.800 -0.136 0.000 2.170 82 Q HA -0.314 3.985 4.340 -0.068 0.000 0.203 82 Q C 2.524 178.425 176.000 -0.165 0.000 0.976 82 Q CA 3.054 58.796 55.803 -0.102 0.000 0.858 82 Q CB -0.354 28.355 28.738 -0.049 0.000 0.907 82 Q HN -0.001 8.206 8.270 -0.105 0.000 0.433 83 T N 2.040 116.435 114.554 -0.265 0.000 2.857 83 T HA -0.321 3.894 4.350 -0.224 0.000 0.266 83 T C 1.763 176.243 174.700 -0.366 0.000 1.048 83 T CA 4.197 66.097 62.100 -0.333 0.000 1.139 83 T CB -0.209 68.324 68.868 -0.559 0.000 0.874 83 T HN -0.366 7.573 8.240 -0.294 0.124 0.455 84 L N 3.353 124.309 121.223 -0.444 0.000 1.988 84 L HA -0.227 3.842 4.340 -0.451 0.000 0.207 84 L C 0.857 177.484 176.870 -0.406 0.000 1.071 84 L CA 3.111 57.647 54.840 -0.506 0.000 0.744 84 L CB -0.489 41.121 42.059 -0.749 0.000 0.893 84 L HN -0.307 7.552 8.230 -0.458 0.095 0.433 85 L N -3.566 117.456 121.223 -0.334 0.000 2.131 85 L HA -0.423 3.821 4.340 -0.160 0.000 0.210 85 L C 2.435 179.234 176.870 -0.117 0.000 1.092 85 L CA 3.195 57.932 54.840 -0.172 0.000 0.759 85 L CB -0.713 41.316 42.059 -0.049 0.000 0.903 85 L HN -0.146 7.879 8.230 -0.341 0.000 0.435 86 D N -1.961 118.381 120.400 -0.097 0.000 2.240 86 D HA -0.125 4.590 4.640 0.126 0.000 0.206 86 D C 2.076 178.320 176.300 -0.094 0.000 0.963 86 D CA 2.712 56.700 54.000 -0.020 0.000 0.863 86 D CB 0.449 41.225 40.800 -0.041 0.000 0.973 86 D HN -0.618 7.637 8.370 -0.150 0.025 0.501 87 S N 1.132 116.717 115.700 -0.191 0.000 2.368 87 S HA -0.237 3.992 4.470 -0.402 0.000 0.225 87 S C 2.453 176.964 174.600 -0.149 0.000 1.030 87 S CA 3.599 61.643 58.200 -0.260 0.000 0.999 87 S CB -0.175 62.899 63.200 -0.210 0.000 0.844 87 S HN 0.056 8.037 8.310 -0.213 0.201 0.459 88 V N 0.425 120.253 119.914 -0.142 0.000 2.469 88 V HA -0.442 3.683 4.120 0.009 0.000 0.251 88 V C 2.229 178.245 176.094 -0.129 0.000 1.064 88 V CA 4.536 66.753 62.300 -0.137 0.000 1.066 88 V CB -0.284 31.382 31.823 -0.260 0.000 0.667 88 V HN -0.156 7.920 8.190 -0.190 0.000 0.461 89 Y N -2.680 117.635 120.300 0.024 0.000 2.436 89 Y HA 0.099 4.672 4.550 0.037 0.000 0.288 89 Y C 1.991 177.889 175.900 -0.003 0.000 1.112 89 Y CA 0.458 58.569 58.100 0.017 0.000 1.220 89 Y CB -0.413 38.050 38.460 0.006 0.000 1.073 89 Y HN -0.918 7.153 8.280 -0.145 0.122 0.552 90 S N -2.265 113.478 115.700 0.072 0.000 2.414 90 S HA -0.212 4.277 4.470 0.031 0.000 0.227 90 S C 1.733 176.333 174.600 0.000 0.000 1.022 90 S CA 2.321 60.507 58.200 -0.024 0.000 0.958 90 S CB 0.159 63.262 63.200 -0.162 0.000 0.797 90 S HN 0.315 8.438 8.310 0.015 0.196 0.493 91 H N -1.464 117.642 119.070 0.059 0.000 2.451 91 H HA 0.045 4.629 4.556 0.047 0.000 0.294 91 H C -0.011 175.353 175.328 0.060 0.000 1.028 91 H CA 1.053 57.132 56.048 0.052 0.000 1.349 91 H CB 1.350 31.139 29.762 0.046 0.000 1.444 91 H HN 0.057 8.214 8.280 0.005 0.127 0.538 92 L N -0.365 120.976 121.223 0.196 0.000 2.506 92 L HA 0.488 4.905 4.340 0.128 0.000 0.247 92 L C -1.370 175.592 176.870 0.153 0.000 1.141 92 L CA -2.606 52.323 54.840 0.148 0.000 0.973 92 L CB 0.117 42.252 42.059 0.127 0.000 1.319 92 L HN -0.826 7.514 8.230 0.183 0.000 0.455 93 P HA -0.011 4.573 4.420 0.122 -0.090 0.222 93 P C 1.052 178.403 177.300 0.085 0.000 1.153 93 P CA 1.431 64.593 63.100 0.104 0.000 0.798 93 P CB 0.305 32.050 31.700 0.075 0.000 0.796 94 D N -2.842 117.605 120.400 0.078 0.000 2.182 94 D HA -0.251 4.417 4.640 0.048 0.000 0.201 94 D C 1.136 177.477 176.300 0.068 0.000 0.986 94 D CA 2.331 56.367 54.000 0.061 0.000 0.847 94 D CB -1.203 39.628 40.800 0.053 0.000 0.942 94 D HN 0.283 8.672 8.370 0.082 0.030 0.467 95 L N -4.190 117.093 121.223 0.100 0.000 2.131 95 L HA -0.300 4.093 4.340 0.090 0.000 0.210 95 L C 0.619 177.549 176.870 0.100 0.000 1.092 95 L CA 1.507 56.417 54.840 0.118 0.000 0.759 95 L CB 0.056 42.224 42.059 0.183 0.000 0.903 95 L HN -0.715 7.560 8.230 0.116 0.025 0.435 96 L N -2.698 118.573 121.223 0.080 0.000 2.352 96 L HA 0.097 4.434 4.340 -0.004 0.000 0.269 96 L C -0.442 176.428 176.870 0.000 0.000 1.034 96 L CA -0.728 54.115 54.840 0.005 0.000 0.806 96 L CB 2.234 44.246 42.059 -0.078 0.000 1.244 96 L HN -0.697 7.463 8.230 0.101 0.131 0.447 97 S N 0.453 116.142 115.700 -0.018 0.000 2.526 97 S HA 0.127 4.596 4.470 -0.001 0.000 0.245 97 S C -0.400 174.188 174.600 -0.021 0.000 1.103 97 S CA -0.186 58.007 58.200 -0.011 0.000 1.095 97 S CB -0.190 63.005 63.200 -0.008 0.000 0.826 97 S HN 0.249 8.538 8.310 -0.035 0.000 0.468 98 G N 1.694 110.476 108.800 -0.031 0.000 2.949 98 G HA2 -0.120 3.824 3.960 -0.026 0.000 0.658 98 G HA3 -0.120 3.823 3.960 -0.027 0.000 0.658 98 G C -2.313 172.554 174.900 -0.056 0.000 1.194 98 G CA -0.387 44.693 45.100 -0.034 0.000 1.204 98 G HN -0.376 7.818 8.290 -0.034 0.076 0.524 99 P HA -0.116 4.220 4.420 -0.140 0.000 0.218 99 P C -0.205 177.054 177.300 -0.068 0.000 1.146 99 P CA 0.282 63.326 63.100 -0.092 0.000 0.813 99 P CB 0.423 32.078 31.700 -0.075 0.000 0.778 100 S N -3.657 112.015 115.700 -0.045 0.000 3.465 100 S HA -0.097 4.357 4.470 -0.027 0.000 0.849 100 S C -0.317 174.264 174.600 -0.031 0.000 1.200 100 S CA 0.287 58.466 58.200 -0.034 0.000 0.947 100 S CB 0.649 63.827 63.200 -0.036 0.000 0.609 100 S HN -0.337 7.904 8.310 -0.040 0.045 0.300 101 S N 2.931 118.618 115.700 -0.022 0.000 2.527 101 S HA 0.225 4.683 4.470 -0.020 0.000 0.227 101 S C -0.110 174.480 174.600 -0.017 0.000 1.059 101 S CA 0.437 58.627 58.200 -0.018 0.000 0.919 101 S CB 0.872 64.064 63.200 -0.013 0.000 0.805 101 S HN 0.267 8.565 8.310 -0.020 0.000 0.500 102 G N 0.000 108.790 108.800 -0.016 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 102 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 102 G HN 0.000 8.280 8.290 -0.017 0.000 0.925