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 2e7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVR FQEALKDLEV LEGGAATLRC VLSSVAAPVK WCYGNNVLRP DATA SEQUENCE GDKYSLRQEG AMLELVVRNL RPQDSGRYSC SFGDQTTSAT LTVTALPSGP DATA SEQUENCE SSG 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.026 115.717 115.700 -0.015 0.000 2.726 2 S HA 0.254 4.711 4.470 -0.022 0.000 0.308 2 S C 0.076 174.664 174.600 -0.019 0.000 1.115 2 S CA -0.755 57.433 58.200 -0.020 0.000 0.965 2 S CB 2.199 65.385 63.200 -0.024 0.000 1.145 2 S HN -0.047 8.255 8.310 -0.014 0.000 0.532 3 S N 0.276 115.962 115.700 -0.023 0.000 2.336 3 S HA 0.015 4.476 4.470 -0.015 0.000 0.216 3 S C 0.418 175.006 174.600 -0.019 0.000 1.032 3 S CA 0.820 59.008 58.200 -0.020 0.000 0.973 3 S CB 0.632 63.817 63.200 -0.025 0.000 0.888 3 S HN 0.202 8.494 8.310 -0.030 0.000 0.455 4 G N -1.532 107.253 108.800 -0.024 0.000 5.609 4 G HA2 -0.013 3.936 3.960 -0.019 0.000 0.195 4 G HA3 -0.013 3.935 3.960 -0.020 0.000 0.195 4 G C -1.443 173.442 174.900 -0.026 0.000 0.749 4 G CA -0.236 44.851 45.100 -0.022 0.000 0.662 4 G HN -0.543 7.729 8.290 -0.030 0.000 0.288 5 S N -1.168 114.514 115.700 -0.030 0.000 3.486 5 S HA -0.309 4.139 4.470 -0.036 0.000 0.371 5 S C 0.028 174.605 174.600 -0.038 0.000 1.001 5 S CA 0.166 58.346 58.200 -0.033 0.000 1.164 5 S CB 0.087 63.272 63.200 -0.026 0.000 0.911 5 S HN -0.015 8.277 8.310 -0.029 0.000 0.472 6 S N -0.219 115.454 115.700 -0.046 0.000 2.354 6 S HA -0.132 4.314 4.470 -0.041 0.000 0.219 6 S C 0.877 175.442 174.600 -0.058 0.000 1.035 6 S CA 1.586 59.756 58.200 -0.051 0.000 1.037 6 S CB 0.628 63.792 63.200 -0.061 0.000 0.956 6 S HN -0.155 8.120 8.310 -0.047 0.006 0.428 7 G N -0.302 108.453 108.800 -0.075 0.000 2.307 7 G HA2 -0.084 3.836 3.960 -0.066 0.000 0.348 7 G HA3 -0.084 3.833 3.960 -0.071 0.000 0.348 7 G C -3.152 171.680 174.900 -0.113 0.000 1.603 7 G CA -0.898 44.155 45.100 -0.079 0.000 0.961 7 G HN -0.609 7.632 8.290 -0.082 0.000 0.686 8 P HA 0.114 4.436 4.420 -0.164 0.000 0.272 8 P C -1.019 176.180 177.300 -0.168 0.000 1.230 8 P CA -0.734 62.285 63.100 -0.136 0.000 0.788 8 P CB 0.981 32.627 31.700 -0.090 0.000 0.949 9 V N 2.107 121.876 119.914 -0.241 0.000 2.304 9 V HA 0.062 4.051 4.120 -0.219 0.000 0.269 9 V C -0.219 175.694 176.094 -0.303 0.000 1.036 9 V CA -0.797 61.332 62.300 -0.286 0.000 0.840 9 V CB 0.464 32.036 31.823 -0.420 0.000 1.036 9 V HN 0.087 8.121 8.190 -0.260 0.000 0.466 10 R N 6.621 127.004 120.500 -0.194 0.000 2.774 10 R HA -0.147 4.156 4.340 -0.062 0.000 0.269 10 R C -0.507 175.662 176.300 -0.218 0.000 1.068 10 R CA 0.499 56.525 56.100 -0.123 0.000 1.180 10 R CB 0.815 31.091 30.300 -0.040 0.000 1.077 10 R HN 0.206 8.387 8.270 -0.148 0.000 0.513 11 F N -0.502 119.453 119.950 0.008 0.000 2.310 11 F HA 0.199 4.741 4.527 0.025 0.000 0.365 11 F C 0.373 176.182 175.800 0.015 0.000 1.080 11 F CA -0.791 57.218 58.000 0.015 0.000 1.187 11 F CB 0.316 39.322 39.000 0.009 0.000 1.465 11 F HN 0.243 8.659 8.300 0.194 0.000 0.496 12 Q N 4.946 124.829 119.800 0.139 0.000 2.002 12 Q HA -0.195 4.195 4.340 0.084 0.000 0.204 12 Q C 0.601 176.672 176.000 0.117 0.000 0.988 12 Q CA 2.002 57.864 55.803 0.099 0.000 0.843 12 Q CB 0.488 29.260 28.738 0.058 0.000 0.908 12 Q HN 0.444 8.756 8.270 0.070 0.000 0.420 13 E N -1.417 118.867 120.200 0.141 0.000 3.374 13 E HA 0.227 4.635 4.350 0.097 0.000 0.223 13 E C -1.839 174.852 176.600 0.153 0.000 1.210 13 E CA -1.221 55.251 56.400 0.119 0.000 0.987 13 E CB 0.046 29.797 29.700 0.085 0.000 1.322 13 E HN -0.457 7.997 8.360 0.156 0.000 0.404 14 A N 1.036 123.951 122.820 0.158 0.000 2.307 14 A HA 0.073 4.523 4.320 0.216 0.000 0.271 14 A C -0.231 177.377 177.584 0.040 0.000 1.188 14 A CA -0.101 51.984 52.037 0.080 0.000 0.810 14 A CB 0.525 19.408 19.000 -0.196 0.000 1.123 14 A HN 0.226 8.464 8.150 0.147 0.000 0.509 15 L N -1.737 119.488 121.223 0.004 0.000 2.416 15 L HA -0.053 4.495 4.340 0.077 -0.161 0.272 15 L C 0.393 177.283 176.870 0.033 0.000 1.161 15 L CA 0.374 55.244 54.840 0.051 0.000 0.845 15 L CB 0.128 42.242 42.059 0.092 0.000 1.119 15 L HN 0.092 8.279 8.230 -0.072 0.000 0.464 16 K N 1.410 121.838 120.400 0.047 0.000 2.306 16 K HA 0.247 4.585 4.320 0.030 0.000 0.236 16 K C -0.788 175.842 176.600 0.049 0.000 1.013 16 K CA -2.147 54.163 56.287 0.039 0.000 0.857 16 K CB 1.835 34.355 32.500 0.033 0.000 1.214 16 K HN 0.170 8.454 8.250 0.056 0.000 0.449 17 D N 0.088 120.514 120.400 0.045 0.000 2.533 17 D HA -0.022 4.863 4.640 0.068 -0.204 0.236 17 D C 0.100 176.427 176.300 0.044 0.000 1.137 17 D CA 1.391 55.422 54.000 0.051 0.000 0.867 17 D CB -0.079 40.745 40.800 0.040 0.000 1.170 17 D HN 0.015 8.406 8.370 0.036 0.000 0.474 18 L N 3.259 124.511 121.223 0.049 0.000 2.334 18 L HA 0.324 4.678 4.340 0.025 0.000 0.273 18 L C -1.279 175.609 176.870 0.029 0.000 1.013 18 L CA -0.981 53.878 54.840 0.031 0.000 0.816 18 L CB 3.094 45.164 42.059 0.019 0.000 1.278 18 L HN -0.195 8.076 8.230 0.067 0.000 0.431 19 E N 3.708 123.919 120.200 0.018 0.000 2.182 19 E HA 0.108 4.471 4.350 0.022 0.000 0.258 19 E C -1.829 174.776 176.600 0.008 0.000 0.879 19 E CA -0.562 55.848 56.400 0.016 0.000 0.754 19 E CB 1.761 31.470 29.700 0.014 0.000 1.162 19 E HN 0.167 8.536 8.360 0.014 0.000 0.419 20 V N 4.936 124.854 119.914 0.007 0.000 3.049 20 V HA 0.341 4.459 4.120 -0.003 0.000 0.309 20 V C -2.713 173.382 176.094 0.001 0.000 1.148 20 V CA -2.333 59.967 62.300 -0.001 0.000 0.990 20 V CB 3.922 35.738 31.823 -0.011 0.000 1.039 20 V HN 0.697 8.896 8.190 0.014 0.000 0.430 21 L N 4.447 125.668 121.223 -0.003 0.000 2.334 21 L HA 0.093 4.434 4.340 0.002 0.000 0.275 21 L C -1.625 175.241 176.870 -0.006 0.000 1.036 21 L CA -1.617 53.222 54.840 -0.002 0.000 0.807 21 L CB 2.775 44.832 42.059 -0.003 0.000 1.231 21 L HN 0.145 8.371 8.230 -0.007 0.000 0.438 22 E N 4.218 124.416 120.200 -0.004 0.000 2.493 22 E HA -0.254 4.090 4.350 -0.010 0.000 0.255 22 E C 0.006 176.598 176.600 -0.012 0.000 0.999 22 E CA 1.439 57.834 56.400 -0.007 0.000 0.934 22 E CB 0.408 30.106 29.700 -0.003 0.000 0.940 22 E HN 0.031 8.391 8.360 0.000 0.000 0.473 23 G N 3.699 112.488 108.800 -0.019 0.000 2.157 23 G HA2 -0.095 3.851 3.960 -0.023 0.000 0.114 23 G HA3 -0.095 3.854 3.960 -0.017 0.000 0.114 23 G C -1.728 173.156 174.900 -0.026 0.000 1.041 23 G CA -0.261 44.826 45.100 -0.021 0.000 0.714 23 G HN 0.422 8.699 8.290 -0.022 0.000 0.492 24 G N -2.285 106.495 108.800 -0.032 0.000 2.827 24 G HA2 0.192 4.130 3.960 -0.037 0.000 0.202 24 G HA3 0.192 4.132 3.960 -0.033 0.000 0.202 24 G C -3.013 171.856 174.900 -0.051 0.000 1.185 24 G CA 0.130 45.207 45.100 -0.038 0.000 0.920 24 G HN -0.505 7.765 8.290 -0.033 0.000 0.550 25 A N -1.776 121.011 122.820 -0.055 0.000 2.475 25 A HA 0.807 5.238 4.320 -0.084 -0.162 0.301 25 A C -2.030 175.510 177.584 -0.074 0.000 1.059 25 A CA -0.936 51.057 52.037 -0.074 0.000 0.710 25 A CB 3.006 21.959 19.000 -0.078 0.000 1.288 25 A HN -0.007 8.114 8.150 -0.047 0.000 0.408 26 A N 2.167 124.929 122.820 -0.096 0.000 2.287 26 A HA 0.409 4.684 4.320 -0.075 0.000 0.317 26 A C -1.503 176.005 177.584 -0.126 0.000 1.220 26 A CA -0.912 51.065 52.037 -0.102 0.000 0.835 26 A CB 1.400 20.331 19.000 -0.114 0.000 1.180 26 A HN 0.039 8.120 8.150 -0.114 0.000 0.500 27 T N 6.950 121.446 114.554 -0.096 0.000 2.842 27 T HA 0.376 4.874 4.350 -0.132 -0.227 0.308 27 T C -0.526 174.134 174.700 -0.067 0.000 1.041 27 T CA -0.631 61.412 62.100 -0.096 0.000 0.964 27 T CB 0.507 69.333 68.868 -0.070 0.000 0.972 27 T HN 0.265 8.462 8.240 -0.073 0.000 0.460 28 L N 5.723 126.899 121.223 -0.078 0.000 2.439 28 L HA 0.219 4.561 4.340 0.002 0.000 0.261 28 L C -0.571 176.332 176.870 0.054 0.000 1.153 28 L CA 0.150 54.989 54.840 -0.001 0.000 0.808 28 L CB 0.633 42.712 42.059 0.034 0.000 1.126 28 L HN -0.219 7.929 8.230 -0.137 0.000 0.460 29 R N -1.124 119.429 120.500 0.089 0.000 2.651 29 R HA 0.732 5.331 4.340 0.119 -0.188 0.278 29 R C -1.256 175.118 176.300 0.124 0.000 1.010 29 R CA -1.153 55.008 56.100 0.101 0.000 0.896 29 R CB 3.924 34.260 30.300 0.061 0.000 1.211 29 R HN 0.139 8.459 8.270 0.084 0.000 0.456 30 C N -0.214 119.170 119.300 0.140 0.000 3.046 30 C HA 0.744 5.447 4.460 0.129 -0.165 0.388 30 C C -2.325 172.747 174.990 0.137 0.000 1.041 30 C CA -1.371 57.737 59.018 0.150 0.000 1.241 30 C CB 2.206 30.061 27.740 0.192 0.000 1.638 30 C HN 0.472 8.785 8.230 0.138 0.000 0.539 31 V N 4.697 124.684 119.914 0.123 0.000 2.394 31 V HA 0.561 4.944 4.120 0.075 -0.218 0.282 31 V C -0.477 175.666 176.094 0.082 0.000 1.031 31 V CA -1.504 60.849 62.300 0.088 0.000 0.881 31 V CB 1.534 33.396 31.823 0.065 0.000 0.982 31 V HN 0.026 8.292 8.190 0.126 0.000 0.451 32 L N 5.964 127.209 121.223 0.035 0.000 2.439 32 L HA 0.046 4.327 4.340 -0.099 0.000 0.261 32 L C 0.517 177.369 176.870 -0.030 0.000 1.153 32 L CA -0.082 54.734 54.840 -0.040 0.000 0.808 32 L CB 0.615 42.652 42.059 -0.036 0.000 1.126 32 L HN 0.010 8.157 8.230 0.038 0.107 0.460 33 S N 1.152 116.810 115.700 -0.071 0.000 2.423 33 S HA -0.237 4.223 4.470 -0.016 0.000 0.231 33 S C -0.345 174.235 174.600 -0.033 0.000 1.014 33 S CA 2.183 60.358 58.200 -0.042 0.000 0.965 33 S CB 0.346 63.511 63.200 -0.057 0.000 0.785 33 S HN 0.211 8.434 8.310 -0.144 0.000 0.495 34 S N -1.729 113.948 115.700 -0.039 0.000 2.546 34 S HA 0.134 4.596 4.470 -0.012 0.000 0.274 34 S C -1.784 172.824 174.600 0.013 0.000 1.121 34 S CA -0.814 57.374 58.200 -0.020 0.000 0.887 34 S CB 1.929 65.104 63.200 -0.041 0.000 1.094 34 S HN -0.739 7.504 8.310 -0.056 0.032 0.474 35 V N 4.091 124.018 119.914 0.023 0.000 2.415 35 V HA -0.014 4.141 4.120 0.057 0.000 0.267 35 V C -0.906 175.231 176.094 0.072 0.000 1.042 35 V CA -0.026 62.302 62.300 0.047 0.000 1.000 35 V CB -0.737 31.105 31.823 0.031 0.000 1.015 35 V HN 0.161 8.357 8.190 0.011 0.000 0.478 36 A N 8.491 131.402 122.820 0.151 0.000 2.572 36 A HA 0.362 4.763 4.320 0.135 0.000 0.295 36 A C -2.670 175.110 177.584 0.327 0.000 1.072 36 A CA -0.402 51.772 52.037 0.227 0.000 0.691 36 A CB 2.759 21.873 19.000 0.191 0.000 1.291 36 A HN 0.173 8.424 8.150 0.169 0.000 0.404 37 A N -0.050 122.943 122.820 0.289 0.000 2.544 37 A HA 0.352 4.772 4.320 0.167 0.000 0.291 37 A C -2.754 174.924 177.584 0.155 0.000 1.055 37 A CA -0.303 51.842 52.037 0.180 0.000 0.651 37 A CB 0.564 19.592 19.000 0.046 0.000 1.296 37 A HN -0.069 8.217 8.150 0.227 0.000 0.431 38 P HA 0.174 4.592 4.420 -0.004 0.000 0.274 38 P C -1.542 175.736 177.300 -0.037 0.000 1.260 38 P CA -0.460 62.661 63.100 0.036 0.000 0.793 38 P CB 0.742 32.469 31.700 0.044 0.000 1.048 39 V N -2.015 117.749 119.914 -0.249 0.000 2.994 39 V HA 0.068 3.609 4.120 -0.966 0.000 0.318 39 V C -0.747 175.249 176.094 -0.163 0.000 1.085 39 V CA -1.283 60.649 62.300 -0.613 0.000 0.998 39 V CB 1.921 33.203 31.823 -0.903 0.000 1.063 39 V HN -0.248 7.857 8.190 -0.141 0.000 0.447 40 K N 2.526 122.846 120.400 -0.133 0.000 2.221 40 K HA 0.287 4.658 4.320 0.085 0.000 0.258 40 K C -1.621 174.929 176.600 -0.084 0.000 0.944 40 K CA -0.595 55.700 56.287 0.013 0.000 0.823 40 K CB 2.635 35.187 32.500 0.086 0.000 1.113 40 K HN -0.023 8.099 8.250 -0.214 0.000 0.431 41 W N 2.267 123.572 121.300 0.009 0.000 2.600 41 W HA 0.211 4.894 4.660 0.038 0.000 0.325 41 W C -1.407 175.127 176.519 0.025 0.000 1.034 41 W CA -0.429 56.925 57.345 0.015 0.000 1.226 41 W CB 3.041 32.489 29.460 -0.020 0.000 1.379 41 W HN 0.371 8.709 8.180 0.264 0.000 0.466 42 C N 1.919 121.383 119.300 0.273 0.000 2.712 42 C HA 0.371 5.025 4.460 0.187 -0.082 0.308 42 C C -2.596 172.563 174.990 0.282 0.000 1.201 42 C CA -2.592 56.547 59.018 0.203 0.000 1.554 42 C CB 3.505 31.302 27.740 0.096 0.000 2.117 42 C HN 0.342 8.705 8.230 0.221 0.000 0.480 43 Y N 4.553 124.901 120.300 0.079 0.000 2.317 43 Y HA 0.329 4.918 4.550 0.064 0.000 0.325 43 Y C -0.791 175.103 175.900 -0.010 0.000 1.066 43 Y CA -0.740 57.393 58.100 0.054 0.000 1.203 43 Y CB 1.972 40.487 38.460 0.092 0.000 1.127 43 Y HN -0.291 8.108 8.280 0.197 0.000 0.451 44 G N 10.203 118.699 108.800 -0.507 0.000 3.127 44 G HA2 -0.542 3.154 3.960 -0.440 0.000 0.280 44 G HA3 -0.542 2.952 3.960 -0.776 0.000 0.280 44 G C -1.175 173.576 174.900 -0.249 0.000 1.491 44 G CA 0.879 45.664 45.100 -0.524 0.000 1.029 44 G HN 0.020 8.141 8.290 -0.281 0.000 0.582 45 N N 4.032 122.611 118.700 -0.202 0.000 2.684 45 N HA -0.010 4.678 4.740 -0.086 0.000 0.220 45 N C -0.193 175.288 175.510 -0.049 0.000 1.037 45 N CA 0.417 53.408 53.050 -0.099 0.000 0.975 45 N CB 1.571 40.009 38.487 -0.082 0.000 1.426 45 N HN -0.009 8.218 8.380 -0.255 0.000 0.450 46 N N -0.052 118.629 118.700 -0.032 0.000 2.399 46 N HA 0.049 4.796 4.740 0.011 0.000 0.250 46 N C -1.496 174.036 175.510 0.037 0.000 1.272 46 N CA 0.134 53.191 53.050 0.012 0.000 0.928 46 N CB 1.242 39.748 38.487 0.032 0.000 1.158 46 N HN -0.007 8.340 8.380 -0.054 0.000 0.463 47 V N 0.276 120.218 119.914 0.047 0.000 2.509 47 V HA 0.013 4.183 4.120 0.084 0.000 0.284 47 V C -1.080 175.051 176.094 0.061 0.000 1.047 47 V CA -0.601 61.740 62.300 0.067 0.000 0.952 47 V CB 1.289 33.150 31.823 0.062 0.000 0.988 47 V HN -0.035 8.179 8.190 0.040 0.000 0.469 48 L N 7.579 128.846 121.223 0.074 0.000 2.439 48 L HA 0.044 4.323 4.340 -0.102 0.000 0.269 48 L C -1.162 175.712 176.870 0.007 0.000 1.179 48 L CA 0.534 55.358 54.840 -0.028 0.000 0.828 48 L CB 0.445 42.457 42.059 -0.077 0.000 1.106 48 L HN 0.158 8.373 8.230 0.130 0.093 0.467 49 R N 0.306 120.788 120.500 -0.031 0.000 2.744 49 R HA 0.387 4.750 4.340 0.038 0.000 0.279 49 R C -2.827 173.487 176.300 0.023 0.000 0.977 49 R CA -3.301 52.811 56.100 0.020 0.000 0.906 49 R CB 1.658 31.980 30.300 0.038 0.000 1.197 49 R HN 0.015 8.232 8.270 -0.089 0.000 0.463 50 P HA -0.161 4.264 4.420 0.009 0.000 0.271 50 P C -1.028 176.293 177.300 0.035 0.000 1.220 50 P CA -0.250 62.862 63.100 0.020 0.000 0.768 50 P CB 0.334 32.041 31.700 0.011 0.000 0.848 51 G N 3.316 112.140 108.800 0.040 0.000 2.562 51 G HA2 -0.059 3.912 3.960 0.018 0.000 0.190 51 G HA3 -0.059 3.929 3.960 0.046 0.000 0.190 51 G C -1.512 173.391 174.900 0.005 0.000 1.196 51 G CA 0.814 45.932 45.100 0.030 0.000 0.986 51 G HN -0.256 8.059 8.290 0.041 0.000 0.512 52 D N -0.688 119.708 120.400 -0.007 0.000 2.146 52 D HA 0.002 4.616 4.640 -0.043 0.000 0.209 52 D C 1.699 177.942 176.300 -0.094 0.000 0.973 52 D CA 1.398 55.372 54.000 -0.043 0.000 0.860 52 D CB 0.333 41.109 40.800 -0.040 0.000 1.015 52 D HN -0.121 8.252 8.370 0.006 0.000 0.465 53 K N -0.948 119.380 120.400 -0.121 0.000 2.020 53 K HA -0.202 3.934 4.320 -0.305 0.000 0.212 53 K C -0.088 176.210 176.600 -0.503 0.000 1.050 53 K CA 1.540 57.633 56.287 -0.324 0.000 0.929 53 K CB 0.186 32.478 32.500 -0.347 0.000 0.714 53 K HN -0.197 8.017 8.250 -0.060 0.000 0.443 54 Y N -6.986 113.254 120.300 -0.100 0.000 2.487 54 Y HA 0.477 5.075 4.550 -0.171 -0.150 0.337 54 Y C -0.682 175.129 175.900 -0.148 0.000 1.076 54 Y CA -1.739 56.271 58.100 -0.149 0.000 1.115 54 Y CB 3.174 41.534 38.460 -0.167 0.000 1.235 54 Y HN -0.527 7.794 8.280 0.068 0.000 0.468 55 S N 0.714 116.391 115.700 -0.038 0.000 2.789 55 S HA 0.397 4.835 4.470 -0.053 0.000 0.286 55 S C -1.526 172.982 174.600 -0.152 0.000 1.153 55 S CA -1.216 56.935 58.200 -0.082 0.000 1.084 55 S CB 0.641 63.791 63.200 -0.084 0.000 1.036 55 S HN 0.270 8.543 8.310 -0.061 0.000 0.484 56 L N 6.384 127.517 121.223 -0.150 0.000 2.307 56 L HA 0.644 4.990 4.340 -0.304 -0.188 0.282 56 L C 0.066 176.892 176.870 -0.074 0.000 1.051 56 L CA -0.871 53.854 54.840 -0.191 0.000 0.804 56 L CB 1.109 43.057 42.059 -0.185 0.000 1.197 56 L HN 0.357 8.529 8.230 -0.097 0.000 0.431 57 R N 1.916 122.391 120.500 -0.042 0.000 2.604 57 R HA 0.301 4.639 4.340 -0.004 0.000 0.281 57 R C -2.247 174.071 176.300 0.030 0.000 1.020 57 R CA -1.759 54.338 56.100 -0.005 0.000 0.899 57 R CB 3.257 33.546 30.300 -0.018 0.000 1.205 57 R HN -0.242 7.995 8.270 -0.055 0.000 0.450 58 Q N 3.746 123.560 119.800 0.023 0.000 2.340 58 Q HA 0.868 5.470 4.340 0.035 -0.241 0.268 58 Q C -1.221 174.788 176.000 0.015 0.000 1.031 58 Q CA -1.357 54.458 55.803 0.021 0.000 0.804 58 Q CB 2.588 31.325 28.738 -0.002 0.000 1.286 58 Q HN 0.214 8.492 8.270 0.014 0.000 0.448 59 E N 6.049 126.260 120.200 0.018 0.000 2.349 59 E HA 0.188 4.548 4.350 0.015 0.000 0.290 59 E C -1.053 175.559 176.600 0.020 0.000 0.901 59 E CA -0.307 56.103 56.400 0.017 0.000 0.800 59 E CB 1.829 31.538 29.700 0.015 0.000 1.303 59 E HN 0.195 8.569 8.360 0.023 0.000 0.397 60 G N 3.806 112.618 108.800 0.020 0.000 2.296 60 G HA2 -0.323 3.651 3.960 0.022 0.000 0.263 60 G HA3 -0.323 3.649 3.960 0.020 0.000 0.263 60 G C 0.047 174.963 174.900 0.026 0.000 0.887 60 G CA 0.136 45.249 45.100 0.022 0.000 1.318 60 G HN 0.172 8.474 8.290 0.019 0.000 0.403 61 A N -0.854 121.983 122.820 0.030 0.000 2.596 61 A HA -0.399 3.944 4.320 0.038 0.000 0.300 61 A C -1.439 176.166 177.584 0.035 0.000 1.495 61 A CA 1.238 53.295 52.037 0.033 0.000 0.769 61 A CB -0.647 18.371 19.000 0.030 0.000 1.047 61 A HN 0.116 8.285 8.150 0.032 0.000 0.436 62 M N -1.991 117.629 119.600 0.035 0.000 2.277 62 M HA 0.624 5.333 4.480 0.065 -0.191 0.282 62 M C -2.240 174.100 176.300 0.067 0.000 1.074 62 M CA -1.080 54.251 55.300 0.052 0.000 0.954 62 M CB 4.251 36.878 32.600 0.044 0.000 1.672 62 M HN -0.593 7.712 8.290 0.026 -0.000 0.471 63 L N 3.034 124.326 121.223 0.116 0.000 2.322 63 L HA 1.034 5.661 4.340 0.157 -0.193 0.269 63 L C -0.947 176.025 176.870 0.171 0.000 1.012 63 L CA -2.310 52.648 54.840 0.196 0.000 0.815 63 L CB 2.173 44.447 42.059 0.358 0.000 1.295 63 L HN 0.125 8.429 8.230 0.123 0.000 0.438 64 E N 1.281 121.552 120.200 0.119 0.000 2.334 64 E HA 0.363 4.944 4.350 0.024 -0.217 0.280 64 E C -2.266 174.233 176.600 -0.168 0.000 0.899 64 E CA -1.164 55.235 56.400 -0.002 0.000 0.813 64 E CB 3.115 32.805 29.700 -0.016 0.000 1.318 64 E HN -0.074 8.368 8.360 0.136 0.000 0.399 65 L N 8.347 129.397 121.223 -0.287 0.000 2.316 65 L HA 0.474 4.692 4.340 -0.506 -0.181 0.280 65 L C -2.248 174.435 176.870 -0.311 0.000 1.006 65 L CA -1.223 53.311 54.840 -0.510 0.000 0.836 65 L CB 2.132 43.562 42.059 -1.048 0.000 1.221 65 L HN -0.231 7.894 8.230 -0.175 0.000 0.418 66 V N 8.009 127.785 119.914 -0.230 0.000 2.539 66 V HA 0.474 4.688 4.120 -0.171 -0.198 0.292 66 V C -1.112 174.873 176.094 -0.181 0.000 1.045 66 V CA -1.411 60.783 62.300 -0.177 0.000 0.945 66 V CB 1.605 33.345 31.823 -0.137 0.000 0.993 66 V HN -0.179 7.888 8.190 -0.225 -0.012 0.464 67 V N 4.759 124.560 119.914 -0.188 0.000 2.419 67 V HA 0.233 4.174 4.120 -0.298 0.000 0.287 67 V C -0.907 175.070 176.094 -0.194 0.000 1.017 67 V CA -1.136 61.031 62.300 -0.221 0.000 0.844 67 V CB 1.385 33.089 31.823 -0.198 0.000 1.011 67 V HN -0.023 8.066 8.190 -0.170 0.000 0.429 68 R N 7.163 127.529 120.500 -0.224 0.000 2.543 68 R HA 0.255 4.517 4.340 -0.131 0.000 0.268 68 R C 0.113 176.322 176.300 -0.151 0.000 1.067 68 R CA -1.552 54.449 56.100 -0.165 0.000 1.142 68 R CB 0.935 31.140 30.300 -0.158 0.000 1.110 68 R HN -0.061 8.032 8.270 -0.296 0.000 0.549 69 N N -3.631 115.006 118.700 -0.106 0.000 2.738 69 N HA -0.441 4.260 4.740 -0.065 0.000 0.249 69 N C -0.225 175.244 175.510 -0.069 0.000 1.047 69 N CA 0.569 53.570 53.050 -0.082 0.000 0.707 69 N CB -1.915 36.519 38.487 -0.088 0.000 0.937 69 N HN 0.371 8.694 8.380 -0.094 0.000 0.545 70 L N -1.116 120.069 121.223 -0.063 0.000 2.640 70 L HA -0.245 4.068 4.340 -0.045 0.000 0.280 70 L C -0.807 176.051 176.870 -0.021 0.000 1.229 70 L CA 1.372 56.187 54.840 -0.042 0.000 0.919 70 L CB -0.031 42.006 42.059 -0.037 0.000 1.168 70 L HN -0.958 7.231 8.230 -0.068 0.000 0.496 71 R N 3.964 124.462 120.500 -0.004 0.000 2.795 71 R HA 0.421 4.762 4.340 0.002 0.000 0.275 71 R C -1.387 174.928 176.300 0.025 0.000 0.981 71 R CA -2.557 53.547 56.100 0.008 0.000 0.917 71 R CB 1.953 32.258 30.300 0.008 0.000 1.202 71 R HN -0.029 8.242 8.270 0.002 0.000 0.469 72 P HA -0.029 4.411 4.420 0.034 0.000 0.239 72 P C -0.703 176.620 177.300 0.039 0.000 1.184 72 P CA 0.964 64.083 63.100 0.030 0.000 0.760 72 P CB 0.348 32.061 31.700 0.021 0.000 0.884 73 Q N -3.696 116.130 119.800 0.042 0.000 2.247 73 Q HA 0.141 4.510 4.340 0.048 0.000 0.211 73 Q C -0.537 175.509 176.000 0.076 0.000 0.861 73 Q CA -0.161 55.673 55.803 0.051 0.000 0.949 73 Q CB -0.476 28.288 28.738 0.043 0.000 1.115 73 Q HN -0.059 8.143 8.270 0.037 0.090 0.507 74 D N -0.152 120.297 120.400 0.082 0.000 2.249 74 D HA -0.029 4.685 4.640 0.123 0.000 0.205 74 D C 0.532 176.930 176.300 0.163 0.000 0.962 74 D CA 0.717 54.786 54.000 0.116 0.000 0.860 74 D CB 0.757 41.612 40.800 0.091 0.000 0.955 74 D HN -0.495 7.740 8.370 0.066 0.174 0.505 75 S N 0.218 116.003 115.700 0.142 0.000 2.811 75 S HA -0.260 4.358 4.470 0.246 0.000 0.325 75 S C -0.040 174.606 174.600 0.077 0.000 1.224 75 S CA 2.146 60.435 58.200 0.149 0.000 1.125 75 S CB 0.109 63.371 63.200 0.103 0.000 0.867 75 S HN -0.394 7.981 8.310 0.109 0.000 0.512 76 G N 3.837 112.614 108.800 -0.038 0.000 3.100 76 G HA2 0.229 4.162 3.960 -0.045 0.000 0.174 76 G HA3 0.229 4.169 3.960 -0.033 0.000 0.174 76 G C -2.786 171.953 174.900 -0.268 0.000 1.136 76 G CA 0.071 45.098 45.100 -0.122 0.000 0.881 76 G HN -0.376 7.878 8.290 -0.060 0.000 0.616 77 R N 1.485 121.799 120.500 -0.310 0.000 2.407 77 R HA 0.607 5.053 4.340 -0.123 -0.179 0.298 77 R C -1.029 175.183 176.300 -0.147 0.000 1.166 77 R CA -0.807 55.173 56.100 -0.200 0.000 1.006 77 R CB 1.038 31.268 30.300 -0.116 0.000 1.145 77 R HN 0.042 8.158 8.270 -0.256 0.000 0.538 78 Y N 6.302 126.742 120.300 0.233 0.000 2.477 78 Y HA 0.128 4.910 4.550 0.387 0.000 0.349 78 Y C -0.700 175.303 175.900 0.172 0.000 0.977 78 Y CA -0.949 57.323 58.100 0.288 0.000 1.214 78 Y CB -0.195 38.444 38.460 0.298 0.000 1.124 78 Y HN -0.269 8.054 8.280 0.073 0.000 0.521 79 S N 2.928 118.757 115.700 0.216 0.000 2.478 79 S HA 0.482 5.045 4.470 -0.012 -0.100 0.312 79 S C -1.008 173.557 174.600 -0.057 0.000 1.094 79 S CA -1.414 56.806 58.200 0.033 0.000 1.081 79 S CB 2.055 65.247 63.200 -0.014 0.000 1.007 79 S HN 0.052 8.503 8.310 0.235 0.000 0.475 80 C N 5.457 124.601 119.300 -0.260 0.000 2.285 80 C HA 0.167 4.314 4.460 -0.521 0.000 0.335 80 C C -0.791 174.125 174.990 -0.124 0.000 1.267 80 C CA -0.734 58.006 59.018 -0.463 0.000 1.762 80 C CB 1.447 28.652 27.740 -0.890 0.000 2.365 80 C HN -0.020 8.052 8.230 -0.264 0.000 0.527 81 S N 9.544 125.202 115.700 -0.069 0.000 2.399 81 S HA 0.175 4.710 4.470 0.109 0.000 0.301 81 S C -1.733 172.985 174.600 0.196 0.000 1.093 81 S CA 0.388 58.632 58.200 0.073 0.000 1.077 81 S CB -0.176 63.055 63.200 0.052 0.000 0.980 81 S HN 0.265 8.495 8.310 -0.133 0.000 0.494 82 F N 7.612 127.565 119.950 0.006 0.000 2.630 82 F HA 0.118 4.609 4.527 -0.060 0.000 0.325 82 F C -0.925 174.823 175.800 -0.087 0.000 1.184 82 F CA -0.054 57.908 58.000 -0.063 0.000 1.011 82 F CB 3.551 42.474 39.000 -0.128 0.000 1.268 82 F HN -0.680 7.801 8.300 0.301 0.000 0.480 83 G N 6.251 114.780 108.800 -0.452 0.000 2.498 83 G HA2 -0.476 3.212 3.960 -0.453 0.000 0.251 83 G HA3 -0.476 3.242 3.960 -0.403 0.000 0.251 83 G C -1.125 173.677 174.900 -0.163 0.000 1.170 83 G CA 0.760 45.629 45.100 -0.385 0.000 0.944 83 G HN -0.014 7.967 8.290 -0.515 0.000 0.567 84 D N 2.403 122.735 120.400 -0.114 0.000 2.380 84 D HA 0.048 4.661 4.640 -0.045 0.000 0.212 84 D C -0.158 176.150 176.300 0.012 0.000 1.021 84 D CA 0.380 54.352 54.000 -0.047 0.000 0.884 84 D CB 0.785 41.554 40.800 -0.050 0.000 1.001 84 D HN 0.245 8.528 8.370 -0.145 0.000 0.506 85 Q N -0.805 119.029 119.800 0.056 0.000 2.215 85 Q HA 0.277 4.680 4.340 0.106 0.000 0.256 85 Q C -0.932 175.259 176.000 0.319 0.000 0.972 85 Q CA -0.884 55.019 55.803 0.167 0.000 0.889 85 Q CB 2.667 31.544 28.738 0.231 0.000 1.281 85 Q HN -0.003 8.270 8.270 0.006 0.000 0.456 86 T N 0.714 115.396 114.554 0.213 0.000 2.893 86 T HA 0.511 5.033 4.350 0.287 0.000 0.293 86 T C -0.811 173.747 174.700 -0.237 0.000 1.027 86 T CA -1.033 61.127 62.100 0.100 0.000 0.988 86 T CB 2.783 71.668 68.868 0.028 0.000 1.043 86 T HN -0.060 8.254 8.240 0.123 0.000 0.461 87 T N 4.371 118.583 114.554 -0.569 0.000 2.950 87 T HA 0.305 4.337 4.350 -0.531 0.000 0.288 87 T C -2.361 172.155 174.700 -0.307 0.000 1.035 87 T CA -1.695 60.002 62.100 -0.671 0.000 1.028 87 T CB 1.006 69.136 68.868 -1.229 0.000 1.109 87 T HN 0.030 8.002 8.240 -0.447 0.000 0.514 88 S N 3.179 118.759 115.700 -0.201 0.000 2.543 88 S HA 0.345 4.976 4.470 -0.028 -0.177 0.273 88 S C -1.928 172.663 174.600 -0.015 0.000 1.152 88 S CA -0.690 57.469 58.200 -0.068 0.000 0.910 88 S CB 1.982 65.150 63.200 -0.054 0.000 1.105 88 S HN 0.164 8.339 8.310 -0.226 0.000 0.465 89 A N 5.002 127.868 122.820 0.076 0.000 2.530 89 A HA 0.404 4.759 4.320 0.059 0.000 0.288 89 A C -2.619 175.070 177.584 0.175 0.000 1.172 89 A CA -0.754 51.348 52.037 0.109 0.000 0.733 89 A CB 3.103 22.177 19.000 0.124 0.000 1.320 89 A HN 0.231 8.460 8.150 0.132 0.000 0.419 90 T N 0.139 114.788 114.554 0.160 0.000 2.886 90 T HA 0.347 4.978 4.350 0.211 -0.154 0.292 90 T C -1.674 173.146 174.700 0.200 0.000 1.012 90 T CA -0.825 61.380 62.100 0.175 0.000 0.982 90 T CB 2.193 71.114 68.868 0.089 0.000 1.018 90 T HN -0.151 8.162 8.240 0.121 0.000 0.451 91 L N 5.047 126.438 121.223 0.279 0.000 2.334 91 L HA 0.336 4.757 4.340 0.135 0.000 0.275 91 L C -1.167 175.782 176.870 0.131 0.000 1.036 91 L CA -1.477 53.484 54.840 0.201 0.000 0.807 91 L CB 2.748 44.956 42.059 0.249 0.000 1.231 91 L HN 0.505 8.947 8.230 0.355 0.000 0.438 92 T N 7.606 122.208 114.554 0.081 0.000 2.772 92 T HA 0.194 4.581 4.350 0.062 0.000 0.288 92 T C -1.581 173.145 174.700 0.043 0.000 0.994 92 T CA 0.530 62.664 62.100 0.057 0.000 0.951 92 T CB 1.177 70.070 68.868 0.041 0.000 0.933 92 T HN 0.244 8.525 8.240 0.067 0.000 0.447 93 V N 9.569 129.508 119.914 0.043 0.000 2.376 93 V HA 0.692 5.081 4.120 0.021 -0.256 0.287 93 V C -0.414 175.694 176.094 0.023 0.000 1.015 93 V CA -1.353 60.965 62.300 0.030 0.000 0.834 93 V CB 1.875 33.718 31.823 0.034 0.000 1.001 93 V HN 0.072 8.292 8.190 0.050 0.000 0.428 94 T N 9.307 123.870 114.554 0.015 0.000 2.771 94 T HA 0.195 4.554 4.350 0.015 0.000 0.291 94 T C -1.291 173.414 174.700 0.008 0.000 0.954 94 T CA -0.771 61.336 62.100 0.012 0.000 1.045 94 T CB 0.725 69.599 68.868 0.010 0.000 0.917 94 T HN -0.158 8.090 8.240 0.013 0.000 0.484 95 A N 7.392 130.217 122.820 0.009 0.000 2.484 95 A HA -0.137 4.294 4.320 0.005 -0.108 0.268 95 A C -0.498 177.088 177.584 0.003 0.000 1.114 95 A CA -0.256 51.784 52.037 0.006 0.000 0.780 95 A CB 0.035 19.039 19.000 0.007 0.000 1.061 95 A HN 0.521 8.677 8.150 0.011 0.000 0.505 96 L N 3.478 124.701 121.223 0.001 0.000 2.640 96 L HA -0.190 4.150 4.340 -0.001 0.000 0.300 96 L C -0.104 176.766 176.870 0.000 0.000 1.259 96 L CA 0.181 55.020 54.840 -0.001 0.000 0.879 96 L CB 0.047 42.104 42.059 -0.003 0.000 1.125 96 L HN 0.243 8.820 8.230 -0.000 -0.347 0.507 97 P HA -0.055 4.365 4.420 0.001 0.000 0.239 97 P C -0.532 176.768 177.300 -0.000 0.000 1.184 97 P CA 0.265 63.365 63.100 0.000 0.000 0.760 97 P CB 0.326 32.026 31.700 0.000 0.000 0.884 98 S N -1.725 113.974 115.700 -0.001 0.000 3.706 98 S HA -0.266 4.202 4.470 -0.002 0.000 0.363 98 S C 0.118 174.717 174.600 -0.002 0.000 0.999 98 S CA 0.586 58.785 58.200 -0.002 0.000 1.143 98 S CB -0.768 62.432 63.200 -0.001 0.000 0.902 98 S HN 0.060 8.274 8.310 -0.001 0.095 0.476 99 G N 0.977 109.775 108.800 -0.002 0.000 2.468 99 G HA2 0.121 4.080 3.960 -0.002 0.000 0.264 99 G HA3 0.121 4.080 3.960 -0.002 0.000 0.264 99 G C -1.093 173.806 174.900 -0.003 0.000 1.460 99 G CA -0.519 44.579 45.100 -0.002 0.000 1.060 99 G HN -0.133 8.156 8.290 -0.002 0.000 0.543 100 P HA -0.043 4.375 4.420 -0.003 0.000 0.239 100 P C -0.953 176.345 177.300 -0.004 0.000 1.184 100 P CA 0.212 63.310 63.100 -0.003 0.000 0.760 100 P CB 0.334 32.032 31.700 -0.003 0.000 0.884 101 S N 0.104 115.802 115.700 -0.004 0.000 2.558 101 S HA -0.146 4.321 4.470 -0.005 0.000 0.291 101 S C 0.741 175.338 174.600 -0.005 0.000 1.306 101 S CA 0.301 58.498 58.200 -0.005 0.000 1.056 101 S CB 0.923 64.119 63.200 -0.006 0.000 0.836 101 S HN -0.401 7.794 8.310 -0.004 0.112 0.504 102 S N 4.312 120.009 115.700 -0.006 0.000 2.344 102 S HA -0.167 4.299 4.470 -0.005 0.000 0.217 102 S C 0.801 175.397 174.600 -0.006 0.000 1.033 102 S CA 1.077 59.273 58.200 -0.006 0.000 1.017 102 S CB 0.502 63.698 63.200 -0.006 0.000 0.941 102 S HN 0.238 8.544 8.310 -0.006 0.000 0.430 103 G N 0.000 108.795 108.800 -0.008 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 103 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 103 G HN 0.000 8.285 8.290 -0.008 0.000 0.925