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 3k0m_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 4.140 4.120 0.034 0.000 0.244 2 V C 0.000 176.124 176.094 0.050 0.000 1.182 2 V CA 0.000 62.323 62.300 0.038 0.000 1.235 2 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 N N 2.072 120.812 118.700 0.066 0.000 2.458 3 N HA 0.196 4.986 4.740 0.084 0.000 0.258 3 N C -1.621 173.929 175.510 0.066 0.000 1.219 3 N CA -1.235 51.864 53.050 0.083 0.000 0.902 3 N CB 0.089 38.653 38.487 0.129 0.000 1.076 3 N HN -0.017 8.404 8.380 0.069 0.000 0.455 4 P HA 0.116 4.571 4.420 0.058 0.000 0.272 4 P C -1.358 175.979 177.300 0.061 0.000 1.223 4 P CA -0.089 63.047 63.100 0.061 0.000 0.784 4 P CB 0.859 32.599 31.700 0.066 0.000 0.923 5 T N 2.236 116.835 114.554 0.074 0.000 2.807 5 T HA 0.920 5.768 4.350 0.076 -0.453 0.279 5 T C -0.571 174.211 174.700 0.136 0.000 0.993 5 T CA -0.669 61.484 62.100 0.088 0.000 0.970 5 T CB 2.232 71.144 68.868 0.074 0.000 0.950 5 T HN 0.282 8.567 8.240 0.075 0.000 0.441 6 V N 0.801 120.821 119.914 0.176 0.000 2.960 6 V HA 0.961 5.302 4.120 0.192 -0.106 0.315 6 V C -2.457 173.788 176.094 0.253 0.000 1.087 6 V CA -3.405 59.013 62.300 0.197 0.000 0.982 6 V CB 3.427 35.353 31.823 0.171 0.000 1.039 6 V HN 0.206 8.507 8.190 0.185 0.000 0.437 7 F N -2.798 117.247 119.950 0.159 0.000 2.561 7 F HA 0.999 5.881 4.527 0.040 -0.331 0.321 7 F C -2.297 173.737 175.800 0.390 0.000 1.065 7 F CA -3.509 54.577 58.000 0.143 0.000 0.934 7 F CB 3.805 42.860 39.000 0.091 0.000 1.215 7 F HN 0.275 8.564 8.300 -0.019 0.000 0.471 8 F N -0.539 119.594 119.950 0.305 0.000 2.467 8 F HA 0.595 5.332 4.527 0.105 -0.148 0.336 8 F C -0.917 175.093 175.800 0.351 0.000 1.123 8 F CA -4.019 54.136 58.000 0.259 0.000 0.964 8 F CB 2.333 41.547 39.000 0.357 0.000 1.136 8 F HN 0.620 9.191 8.300 0.451 0.000 0.447 9 D N 3.921 124.634 120.400 0.521 0.000 2.359 9 D HA 0.366 5.327 4.640 0.301 -0.141 0.230 9 D C -0.908 175.537 176.300 0.242 0.000 1.118 9 D CA -0.176 54.029 54.000 0.341 0.000 0.844 9 D CB 1.096 42.080 40.800 0.307 0.000 1.059 9 D HN 0.476 9.134 8.370 0.480 0.000 0.493 10 I N 3.412 124.103 120.570 0.202 0.000 2.385 10 I HA 0.682 5.162 4.170 0.170 -0.207 0.294 10 I C -1.127 175.044 176.117 0.091 0.000 0.988 10 I CA -2.513 58.879 61.300 0.153 0.000 1.265 10 I CB 0.560 38.637 38.000 0.128 0.000 1.388 10 I HN 0.464 8.788 8.210 0.190 0.000 0.480 11 A N 6.155 129.013 122.820 0.063 0.000 2.413 11 A HA 0.970 5.594 4.320 0.017 -0.294 0.307 11 A C -1.954 175.609 177.584 -0.035 0.000 1.087 11 A CA -2.355 49.694 52.037 0.019 0.000 0.750 11 A CB 4.154 23.167 19.000 0.022 0.000 1.296 11 A HN 0.629 8.825 8.150 0.075 0.000 0.423 12 V N 0.751 120.611 119.914 -0.090 0.000 2.376 12 V HA 0.443 4.589 4.120 -0.248 -0.175 0.287 12 V C -0.229 175.765 176.094 -0.166 0.000 1.015 12 V CA -1.485 60.682 62.300 -0.222 0.000 0.834 12 V CB 2.254 33.849 31.823 -0.379 0.000 1.001 12 V HN 0.431 8.580 8.190 -0.068 0.000 0.428 13 D N 10.381 130.695 120.400 -0.143 0.000 2.701 13 D HA -0.386 4.212 4.640 -0.070 0.000 0.235 13 D C 0.086 176.355 176.300 -0.051 0.000 1.155 13 D CA 1.519 55.468 54.000 -0.085 0.000 0.649 13 D CB -1.767 38.982 40.800 -0.086 0.000 1.050 13 D HN 0.867 9.144 8.370 -0.154 0.000 0.425 14 G N -6.378 102.398 108.800 -0.040 0.000 2.162 14 G HA2 -0.509 3.445 3.960 -0.010 0.000 0.260 14 G HA3 -0.509 3.441 3.960 -0.016 0.000 0.260 14 G C -0.631 174.262 174.900 -0.012 0.000 0.976 14 G CA 0.193 45.282 45.100 -0.018 0.000 0.655 14 G HN 0.319 8.565 8.290 -0.044 0.018 0.533 15 E N 0.594 120.782 120.200 -0.020 0.000 2.158 15 E HA 0.482 4.832 4.350 0.000 0.000 0.271 15 E C -2.249 174.352 176.600 0.001 0.000 0.911 15 E CA -3.455 52.941 56.400 -0.007 0.000 0.767 15 E CB 0.403 30.098 29.700 -0.009 0.000 1.120 15 E HN -0.376 7.799 8.360 -0.036 0.164 0.405 16 P HA -0.167 4.274 4.420 0.035 0.000 0.264 16 P C -1.363 175.955 177.300 0.030 0.000 1.179 16 P CA 0.941 64.058 63.100 0.028 0.000 0.763 16 P CB 0.540 32.258 31.700 0.030 0.000 0.806 17 L N 2.974 124.222 121.223 0.042 0.000 2.614 17 L HA 0.164 4.535 4.340 0.052 0.000 0.185 17 L C -0.216 176.684 176.870 0.050 0.000 1.098 17 L CA -0.400 54.470 54.840 0.051 0.000 0.852 17 L CB 1.899 43.994 42.059 0.059 0.000 1.213 17 L HN 0.432 8.691 8.230 0.049 0.000 0.491 18 G N -3.724 105.111 108.800 0.058 0.000 2.317 18 G HA2 -0.075 3.909 3.960 0.041 0.000 0.293 18 G HA3 -0.075 3.908 3.960 0.038 0.000 0.293 18 G C -3.546 171.400 174.900 0.077 0.000 1.287 18 G CA -0.039 45.091 45.100 0.050 0.000 0.850 18 G HN -0.968 7.364 8.290 0.070 0.000 0.515 19 R N 0.626 121.160 120.500 0.056 0.000 2.445 19 R HA 0.865 5.504 4.340 0.164 -0.200 0.308 19 R C -1.222 175.091 176.300 0.022 0.000 0.961 19 R CA -1.242 54.910 56.100 0.086 0.000 0.862 19 R CB 2.652 32.978 30.300 0.043 0.000 1.144 19 R HN 0.099 8.386 8.270 0.028 0.000 0.447 20 V N 7.841 127.769 119.914 0.023 0.000 2.409 20 V HA 0.474 4.601 4.120 -0.234 -0.147 0.291 20 V C -1.504 174.339 176.094 -0.419 0.000 1.020 20 V CA -1.088 61.079 62.300 -0.222 0.000 0.848 20 V CB 2.271 33.949 31.823 -0.241 0.000 0.990 20 V HN 0.506 8.778 8.190 0.137 0.000 0.430 21 S N 6.628 122.029 115.700 -0.498 0.000 2.638 21 S HA 0.971 5.422 4.470 -0.300 -0.161 0.298 21 S C -1.019 173.130 174.600 -0.752 0.000 1.111 21 S CA -1.320 56.623 58.200 -0.428 0.000 1.027 21 S CB 2.604 65.724 63.200 -0.132 0.000 1.064 21 S HN 0.472 8.531 8.310 -0.419 0.000 0.525 22 F N -0.380 119.484 119.950 -0.143 0.000 2.565 22 F HA 0.606 5.158 4.527 -0.244 -0.170 0.313 22 F C -1.416 174.265 175.800 -0.198 0.000 1.091 22 F CA -1.428 56.430 58.000 -0.237 0.000 0.915 22 F CB 4.513 43.291 39.000 -0.370 0.000 1.208 22 F HN 0.709 9.004 8.300 -0.007 0.000 0.453 23 E N 2.173 122.329 120.200 -0.073 0.000 2.200 23 E HA 0.430 4.892 4.350 -0.046 -0.139 0.283 23 E C -1.369 175.000 176.600 -0.385 0.000 1.015 23 E CA -1.498 54.827 56.400 -0.125 0.000 0.819 23 E CB 2.314 31.987 29.700 -0.045 0.000 1.081 23 E HN 0.240 8.536 8.360 -0.106 0.000 0.397 24 L N 5.014 126.094 121.223 -0.239 0.000 2.282 24 L HA 0.277 4.421 4.340 -0.533 -0.124 0.288 24 L C 0.163 176.973 176.870 -0.099 0.000 1.033 24 L CA -1.418 53.256 54.840 -0.277 0.000 0.807 24 L CB 1.149 43.191 42.059 -0.029 0.000 1.209 24 L HN 0.337 8.510 8.230 -0.094 0.000 0.423 25 F N 2.969 122.933 119.950 0.022 0.000 2.666 25 F HA 0.229 4.761 4.527 0.008 0.000 0.362 25 F C 0.095 175.922 175.800 0.043 0.000 1.190 25 F CA -2.687 55.324 58.000 0.018 0.000 1.328 25 F CB -2.889 36.107 39.000 -0.006 0.000 1.682 25 F HN 0.829 8.846 8.300 -0.294 0.106 0.623 26 A N 3.399 126.334 122.820 0.191 0.000 2.019 26 A HA -0.302 4.091 4.320 0.123 0.000 0.219 26 A C 0.904 178.551 177.584 0.104 0.000 1.164 26 A CA 2.424 54.537 52.037 0.126 0.000 0.644 26 A CB -0.377 18.678 19.000 0.091 0.000 0.805 26 A HN -0.018 8.241 8.150 0.168 -0.009 0.449 27 D N -2.855 117.610 120.400 0.109 0.000 2.264 27 D HA -0.176 4.495 4.640 0.051 0.000 0.208 27 D C 1.239 177.568 176.300 0.049 0.000 0.966 27 D CA 1.731 55.769 54.000 0.064 0.000 0.864 27 D CB -0.166 40.662 40.800 0.046 0.000 0.933 27 D HN -0.355 8.291 8.370 0.135 -0.195 0.499 28 K N -2.772 117.673 120.400 0.074 0.000 2.436 28 K HA 0.201 4.536 4.320 0.025 0.000 0.198 28 K C 0.242 176.881 176.600 0.065 0.000 1.174 28 K CA 0.660 56.975 56.287 0.048 0.000 0.951 28 K CB 3.066 35.573 32.500 0.012 0.000 1.040 28 K HN -0.568 7.619 8.250 0.121 0.136 0.536 29 V N -5.179 114.801 119.914 0.110 0.000 2.464 29 V HA 0.610 4.766 4.120 0.060 0.000 0.255 29 V C -2.629 173.523 176.094 0.096 0.000 0.946 29 V CA -3.448 58.911 62.300 0.098 0.000 0.988 29 V CB 0.587 32.492 31.823 0.137 0.000 1.210 29 V HN -0.152 8.125 8.190 0.145 0.000 0.523 30 P HA -0.194 4.324 4.420 0.070 -0.056 0.216 30 P C 1.211 178.538 177.300 0.045 0.000 1.153 30 P CA 3.074 66.207 63.100 0.055 0.000 0.848 30 P CB 0.050 31.769 31.700 0.032 0.000 0.787 31 K N -1.978 118.433 120.400 0.017 0.000 2.057 31 K HA -0.254 4.061 4.320 -0.007 0.000 0.206 31 K C 2.801 179.426 176.600 0.043 0.000 1.050 31 K CA 3.024 59.298 56.287 -0.023 0.000 0.935 31 K CB -0.167 32.242 32.500 -0.152 0.000 0.715 31 K HN -0.278 8.378 8.250 0.010 -0.400 0.439 32 T N 1.828 116.437 114.554 0.093 0.000 2.812 32 T HA -0.384 4.103 4.350 0.227 0.000 0.264 32 T C 1.332 175.978 174.700 -0.090 0.000 1.042 32 T CA 4.572 66.721 62.100 0.082 0.000 1.140 32 T CB -0.036 68.862 68.868 0.050 0.000 0.870 32 T HN -0.182 8.422 8.240 0.093 -0.309 0.445 33 A N 1.084 123.923 122.820 0.030 0.000 1.902 33 A HA -0.320 4.094 4.320 0.157 0.000 0.217 33 A C 1.556 179.194 177.584 0.090 0.000 1.181 33 A CA 3.329 55.429 52.037 0.105 0.000 0.623 33 A CB -0.774 18.309 19.000 0.138 0.000 0.818 33 A HN 0.029 8.225 8.150 0.076 0.000 0.443 34 E N -1.571 118.664 120.200 0.058 0.000 2.106 34 E HA -0.347 4.019 4.350 0.027 0.000 0.192 34 E C 1.977 178.548 176.600 -0.048 0.000 0.984 34 E CA 2.478 58.894 56.400 0.026 0.000 0.806 34 E CB -0.232 29.496 29.700 0.047 0.000 0.750 34 E HN -0.266 8.130 8.360 0.061 0.000 0.458 35 N N -0.032 118.621 118.700 -0.079 0.000 2.043 35 N HA -0.317 4.195 4.740 -0.381 0.000 0.193 35 N C 1.829 177.297 175.510 -0.070 0.000 1.037 35 N CA 3.268 56.198 53.050 -0.201 0.000 0.851 35 N CB -0.055 38.326 38.487 -0.176 0.000 1.027 35 N HN -0.691 7.674 8.380 -0.025 0.000 0.422 36 F N 1.067 120.953 119.950 -0.108 0.000 2.134 36 F HA -0.302 4.293 4.527 0.114 0.000 0.299 36 F C 1.724 177.530 175.800 0.009 0.000 1.097 36 F CA 3.336 61.352 58.000 0.025 0.000 1.264 36 F CB 0.351 39.396 39.000 0.075 0.000 1.001 36 F HN -0.710 7.676 8.300 0.142 0.000 0.479 37 R N -0.718 119.883 120.500 0.168 0.000 2.080 37 R HA -0.562 3.842 4.340 0.107 0.000 0.236 37 R C 1.779 178.016 176.300 -0.104 0.000 1.137 37 R CA 3.664 59.798 56.100 0.057 0.000 0.943 37 R CB -0.017 30.318 30.300 0.058 0.000 0.846 37 R HN -0.027 8.358 8.270 0.191 0.000 0.431 38 A N -1.060 121.660 122.820 -0.167 0.000 1.930 38 A HA -0.157 4.027 4.320 -0.227 0.000 0.217 38 A C 2.345 179.694 177.584 -0.391 0.000 1.175 38 A CA 2.768 54.647 52.037 -0.264 0.000 0.627 38 A CB -0.421 18.402 19.000 -0.294 0.000 0.815 38 A HN -0.252 7.810 8.150 -0.146 0.000 0.443 39 L N -2.689 118.248 121.223 -0.478 0.000 2.131 39 L HA -0.266 3.630 4.340 -0.740 0.000 0.210 39 L C 2.631 179.102 176.870 -0.665 0.000 1.092 39 L CA 2.517 56.902 54.840 -0.758 0.000 0.759 39 L CB -0.438 40.922 42.059 -1.164 0.000 0.903 39 L HN -0.048 7.934 8.230 -0.414 0.000 0.435 40 S N -1.587 113.872 115.700 -0.401 0.000 2.406 40 S HA -0.125 4.304 4.470 -0.068 0.000 0.228 40 S C 1.807 176.285 174.600 -0.203 0.000 1.020 40 S CA 3.125 61.220 58.200 -0.175 0.000 0.965 40 S CB -0.192 62.956 63.200 -0.087 0.000 0.798 40 S HN -0.235 7.744 8.310 -0.370 0.109 0.488 41 T N -4.505 109.921 114.554 -0.214 0.000 3.054 41 T HA 0.022 4.281 4.350 -0.153 0.000 0.259 41 T C 1.482 176.053 174.700 -0.214 0.000 1.092 41 T CA 1.171 63.164 62.100 -0.179 0.000 1.121 41 T CB 0.551 69.336 68.868 -0.139 0.000 0.912 41 T HN -0.576 7.527 8.240 -0.227 0.000 0.489 42 G N 2.119 110.734 108.800 -0.308 0.000 2.148 42 G HA2 -0.386 3.483 3.960 -0.448 0.000 0.254 42 G HA3 -0.386 3.403 3.960 -0.283 0.000 0.254 42 G C 0.786 175.481 174.900 -0.341 0.000 0.981 42 G CA 0.888 45.779 45.100 -0.350 0.000 0.670 42 G HN -0.203 7.873 8.290 -0.357 0.000 0.528 43 E N -0.415 119.598 120.200 -0.312 0.000 2.338 43 E HA -0.199 4.028 4.350 -0.205 0.000 0.197 43 E C 0.677 177.093 176.600 -0.307 0.000 1.007 43 E CA 1.574 57.822 56.400 -0.254 0.000 0.849 43 E CB -0.461 29.122 29.700 -0.194 0.000 0.774 43 E HN -0.458 7.691 8.360 -0.305 0.027 0.506 44 K N -2.630 117.476 120.400 -0.491 0.000 2.404 44 K HA 0.064 4.159 4.320 -0.374 0.000 0.194 44 K C 0.502 176.779 176.600 -0.538 0.000 1.023 44 K CA -0.771 55.171 56.287 -0.576 0.000 1.094 44 K CB -0.336 31.611 32.500 -0.921 0.000 0.841 44 K HN -0.292 7.568 8.250 -0.593 0.034 0.523 45 G N -0.300 108.240 108.800 -0.432 0.000 2.176 45 G HA2 -0.374 3.493 3.960 -0.155 0.000 0.232 45 G HA3 -0.374 3.530 3.960 -0.093 0.000 0.232 45 G C -1.398 173.441 174.900 -0.102 0.000 0.986 45 G CA 0.319 45.303 45.100 -0.195 0.000 0.643 45 G HN -0.028 7.850 8.290 -0.432 0.153 0.522 46 F N -4.316 115.494 119.950 -0.234 0.000 2.686 46 F HA 0.456 4.794 4.527 -0.316 0.000 0.311 46 F C -1.997 173.415 175.800 -0.645 0.000 1.128 46 F CA -2.344 55.438 58.000 -0.365 0.000 0.946 46 F CB 1.201 40.059 39.000 -0.237 0.000 1.336 46 F HN -0.675 7.032 8.300 -0.901 0.053 0.457 47 G N -1.273 107.016 108.800 -0.852 0.000 2.368 47 G HA2 -0.132 3.051 3.960 -1.294 0.000 0.269 47 G HA3 -0.132 3.508 3.960 -0.786 -0.152 0.269 47 G C -1.503 172.908 174.900 -0.815 0.000 1.291 47 G CA 0.286 44.761 45.100 -1.041 0.000 0.903 47 G HN -0.493 7.227 8.290 -0.951 0.000 0.483 48 Y N -2.109 117.943 120.300 -0.413 0.000 2.519 48 Y HA -0.166 4.291 4.550 -0.155 0.000 0.287 48 Y C 0.552 176.313 175.900 -0.231 0.000 1.128 48 Y CA -0.413 57.525 58.100 -0.270 0.000 1.282 48 Y CB 0.822 39.075 38.460 -0.345 0.000 1.027 48 Y HN -0.154 7.806 8.280 -0.533 0.000 0.551 49 K N 0.283 120.630 120.400 -0.089 0.000 2.447 49 K HA -0.435 3.839 4.320 -0.076 0.000 0.281 49 K C 0.901 177.488 176.600 -0.021 0.000 1.031 49 K CA 2.211 58.456 56.287 -0.069 0.000 1.019 49 K CB -0.363 32.092 32.500 -0.076 0.000 0.918 49 K HN -0.420 7.741 8.250 -0.150 0.000 0.476 50 G N 5.656 114.454 108.800 -0.005 0.000 2.195 50 G HA2 -0.291 3.677 3.960 0.013 0.000 0.246 50 G HA3 -0.291 3.681 3.960 0.020 0.000 0.246 50 G C -0.144 174.783 174.900 0.045 0.000 0.984 50 G CA -0.050 45.061 45.100 0.018 0.000 0.633 50 G HN 0.626 8.906 8.290 -0.016 0.000 0.525 51 S N 0.709 116.451 115.700 0.071 0.000 2.624 51 S HA 0.148 4.727 4.470 0.182 0.000 0.263 51 S C -0.429 174.212 174.600 0.068 0.000 1.287 51 S CA -0.705 57.573 58.200 0.129 0.000 0.990 51 S CB 1.810 65.135 63.200 0.208 0.000 0.950 51 S HN -0.513 7.764 8.310 0.049 0.062 0.561 52 C N -1.747 117.609 119.300 0.093 0.000 2.486 52 C HA 0.849 5.528 4.460 0.141 -0.134 0.348 52 C C -0.891 174.119 174.990 0.034 0.000 1.203 52 C CA -2.812 56.272 59.018 0.110 0.000 1.911 52 C CB 3.814 31.633 27.740 0.133 0.000 2.340 52 C HN 0.156 8.472 8.230 0.143 0.000 0.511 53 F N 1.108 121.097 119.950 0.064 0.000 2.368 53 F HA 0.190 4.927 4.527 -0.038 -0.233 0.362 53 F C -0.022 175.780 175.800 0.002 0.000 1.137 53 F CA -0.266 57.736 58.000 0.004 0.000 1.161 53 F CB -0.258 38.752 39.000 0.017 0.000 1.265 53 F HN 0.006 8.568 8.300 0.437 0.000 0.530 54 H N 0.337 119.447 119.070 0.067 0.000 2.525 54 H HA -0.031 4.572 4.556 0.078 0.000 0.275 54 H C -1.013 174.354 175.328 0.065 0.000 0.984 54 H CA 0.582 56.666 56.048 0.060 0.000 1.264 54 H CB 1.176 30.950 29.762 0.021 0.000 1.432 54 H HN -0.331 7.903 8.280 -0.078 0.000 0.549 55 R N -1.035 119.249 120.500 -0.360 0.000 2.502 55 R HA 0.595 5.114 4.340 -0.066 -0.219 0.298 55 R C -2.750 173.485 176.300 -0.109 0.000 1.018 55 R CA -1.123 54.853 56.100 -0.206 0.000 0.899 55 R CB 2.445 32.564 30.300 -0.302 0.000 1.181 55 R HN -0.961 6.995 8.270 -0.524 0.000 0.444 56 I N 6.918 127.480 120.570 -0.013 0.000 2.468 56 I HA 0.420 4.875 4.170 -0.007 -0.289 0.285 56 I C -2.237 173.899 176.117 0.033 0.000 1.039 56 I CA -0.751 60.559 61.300 0.016 0.000 1.074 56 I CB 3.513 41.551 38.000 0.063 0.000 1.228 56 I HN 0.599 8.710 8.210 0.011 0.105 0.436 57 I N 7.062 127.650 120.570 0.030 0.000 2.390 57 I HA 0.727 5.143 4.170 0.095 -0.189 0.283 57 I C -2.429 173.765 176.117 0.128 0.000 1.016 57 I CA -3.710 57.652 61.300 0.103 0.000 1.151 57 I CB 2.438 40.562 38.000 0.207 0.000 1.293 57 I HN 0.414 8.618 8.210 -0.011 0.000 0.458 58 P HA -0.282 4.337 4.420 0.077 -0.152 0.265 58 P C 0.301 177.676 177.300 0.125 0.000 1.193 58 P CA 0.250 63.402 63.100 0.086 0.000 0.765 58 P CB -0.002 31.726 31.700 0.047 0.000 0.823 59 G N 2.690 111.570 108.800 0.133 0.000 2.176 59 G HA2 -0.363 3.676 3.960 0.131 0.000 0.253 59 G HA3 -0.363 3.675 3.960 0.130 0.000 0.253 59 G C -1.484 173.581 174.900 0.276 0.000 0.979 59 G CA 0.870 46.064 45.100 0.156 0.000 0.641 59 G HN 0.542 9.234 8.290 0.113 -0.334 0.530 60 F N -0.599 119.404 119.950 0.088 0.000 1.885 60 F HA 0.236 4.852 4.527 0.149 0.000 0.228 60 F C -2.837 173.029 175.800 0.110 0.000 1.217 60 F CA 0.264 58.333 58.000 0.115 0.000 1.307 60 F CB 1.818 40.881 39.000 0.104 0.000 1.822 60 F HN -0.461 7.920 8.300 0.299 0.099 0.336 61 M N -7.604 111.933 119.600 -0.106 0.000 2.833 61 M HA 0.596 5.205 4.480 -0.003 -0.131 0.270 61 M C -2.656 173.586 176.300 -0.096 0.000 1.209 61 M CA -0.102 55.086 55.300 -0.187 0.000 0.826 61 M CB 3.572 35.848 32.600 -0.540 0.000 1.657 61 M HN -0.455 7.798 8.290 -0.061 0.000 0.492 62 C N 0.104 119.429 119.300 0.041 0.000 2.319 62 C HA 0.487 4.983 4.460 0.060 0.000 0.323 62 C C -1.493 173.641 174.990 0.240 0.000 1.277 62 C CA -0.923 58.166 59.018 0.118 0.000 1.517 62 C CB 2.442 30.235 27.740 0.089 0.000 2.206 62 C HN 0.468 8.764 8.230 0.110 0.000 0.486 63 Q N 6.594 126.444 119.800 0.083 0.000 2.312 63 Q HA 0.847 5.298 4.340 -0.089 -0.164 0.263 63 Q C -1.443 174.304 176.000 -0.421 0.000 0.995 63 Q CA -1.835 53.879 55.803 -0.149 0.000 0.853 63 Q CB 3.820 32.385 28.738 -0.288 0.000 1.300 63 Q HN 0.751 9.023 8.270 0.004 0.000 0.448 64 G N 1.293 109.535 108.800 -0.929 0.000 2.911 64 G HA2 0.716 4.317 3.960 -0.598 0.000 0.299 64 G HA3 0.716 3.663 3.960 -1.689 0.000 0.299 64 G C -1.912 172.413 174.900 -0.959 0.000 1.283 64 G CA -0.680 43.758 45.100 -1.104 0.000 0.805 64 G HN 0.227 7.802 8.290 -1.191 0.000 0.548 65 G N -2.414 106.063 108.800 -0.537 0.000 2.175 65 G HA2 -0.430 3.734 3.960 0.340 0.000 0.244 65 G HA3 -0.430 3.777 3.960 0.175 -0.142 0.244 65 G C -1.179 173.871 174.900 0.249 0.000 0.982 65 G CA 0.303 45.468 45.100 0.109 0.000 0.641 65 G HN 0.135 8.128 8.290 -0.494 0.000 0.527 66 D N 1.825 122.242 120.400 0.029 0.000 2.517 66 D HA -0.006 4.510 4.640 -0.207 0.000 0.220 66 D C 0.036 176.259 176.300 -0.129 0.000 1.158 66 D CA -1.714 52.199 54.000 -0.146 0.000 0.992 66 D CB -1.838 38.772 40.800 -0.318 0.000 1.058 66 D HN -0.168 8.153 8.370 -0.001 0.048 0.516 67 F N -0.072 119.879 119.950 0.002 0.000 2.780 67 F HA 0.203 4.791 4.527 0.102 0.000 0.299 67 F C -0.386 175.353 175.800 -0.102 0.000 1.146 67 F CA 0.090 58.110 58.000 0.033 0.000 1.428 67 F CB -0.517 38.547 39.000 0.106 0.000 1.115 67 F HN -0.450 7.681 8.300 -0.283 0.000 0.583 68 T N -4.304 109.905 114.554 -0.574 0.000 3.039 68 T HA 0.016 4.223 4.350 -0.239 0.000 0.250 68 T C 1.071 175.367 174.700 -0.673 0.000 1.052 68 T CA 0.963 62.779 62.100 -0.473 0.000 1.125 68 T CB 1.251 69.843 68.868 -0.460 0.000 0.908 68 T HN -0.548 7.353 8.240 -0.741 -0.106 0.473 69 R N -1.786 118.237 120.500 -0.794 0.000 2.521 69 R HA 0.188 4.189 4.340 -0.565 0.000 0.289 69 R C -0.830 175.119 176.300 -0.585 0.000 0.936 69 R CA -0.048 55.671 56.100 -0.636 0.000 1.089 69 R CB 2.273 32.372 30.300 -0.334 0.000 1.348 69 R HN -0.279 7.896 8.270 -0.702 -0.326 0.536 70 H N -5.165 113.807 119.070 -0.163 0.000 2.958 70 H HA -0.323 4.274 4.556 -0.117 -0.111 0.274 70 H C -1.173 174.021 175.328 -0.224 0.000 1.184 70 H CA 1.506 57.473 56.048 -0.136 0.000 1.143 70 H CB -2.962 26.771 29.762 -0.048 0.000 1.297 70 H HN -0.173 7.832 8.280 -0.703 -0.146 0.356 71 N N -4.558 113.899 118.700 -0.404 0.000 1.997 71 N HA -0.013 4.549 4.740 -0.295 0.000 0.225 71 N C -0.209 174.950 175.510 -0.586 0.000 1.383 71 N CA -0.583 52.232 53.050 -0.392 0.000 0.770 71 N CB 2.330 40.741 38.487 -0.127 0.000 1.178 71 N HN -0.572 7.751 8.380 -0.478 -0.231 0.515 72 G N -1.424 106.843 108.800 -0.888 0.000 2.195 72 G HA2 -0.211 3.745 3.960 -0.357 0.000 0.224 72 G HA3 -0.211 3.648 3.960 -0.167 0.000 0.224 72 G C 0.480 175.266 174.900 -0.189 0.000 0.990 72 G CA 0.580 45.439 45.100 -0.401 0.000 0.639 72 G HN -0.052 7.914 8.290 -0.946 -0.243 0.514 73 T N -1.886 112.540 114.554 -0.212 0.000 3.086 73 T HA 0.142 4.429 4.350 -0.105 0.000 0.250 73 T C 0.177 174.774 174.700 -0.171 0.000 1.074 73 T CA -0.716 61.297 62.100 -0.146 0.000 0.988 73 T CB 0.777 69.573 68.868 -0.120 0.000 0.988 73 T HN -0.148 8.231 8.240 -0.260 -0.295 0.530 74 G N 0.267 108.923 108.800 -0.241 0.000 3.212 74 G HA2 0.296 4.112 3.960 -0.239 0.000 0.188 74 G HA3 0.296 4.112 3.960 -0.344 -0.062 0.188 74 G C -1.232 173.479 174.900 -0.316 0.000 1.254 74 G CA -1.534 43.395 45.100 -0.285 0.000 0.957 74 G HN -0.592 7.912 8.290 -0.277 -0.380 0.596 75 G N -0.446 108.055 108.800 -0.499 0.000 2.690 75 G HA2 -0.235 3.005 3.960 -1.200 0.000 0.686 75 G HA3 -0.235 3.477 3.960 -0.415 0.000 0.686 75 G C -2.263 172.394 174.900 -0.405 0.000 1.277 75 G CA -0.489 44.228 45.100 -0.639 0.000 0.799 75 G HN -0.171 7.777 8.290 -0.570 0.000 0.613 76 K N -2.921 117.292 120.400 -0.312 0.000 2.568 76 K HA 0.267 4.716 4.320 -0.031 -0.147 0.273 76 K C -2.119 174.571 176.600 0.150 0.000 0.951 76 K CA -1.628 54.616 56.287 -0.072 0.000 0.854 76 K CB 3.683 36.072 32.500 -0.185 0.000 1.424 76 K HN -0.489 7.538 8.250 -0.370 0.000 0.427 77 S N -0.380 115.432 115.700 0.186 0.000 2.655 77 S HA 0.208 4.893 4.470 0.219 -0.083 0.265 77 S C 2.092 176.745 174.600 0.089 0.000 1.240 77 S CA -0.862 57.456 58.200 0.197 0.000 0.986 77 S CB 2.528 65.940 63.200 0.354 0.000 0.985 77 S HN -0.195 8.221 8.310 0.178 0.000 0.562 78 I N -5.263 115.184 120.570 -0.204 0.000 3.291 78 I HA -0.023 4.225 4.170 0.130 0.000 0.279 78 I C -0.410 175.490 176.117 -0.361 0.000 1.294 78 I CA 1.739 62.878 61.300 -0.269 0.000 1.428 78 I CB -0.151 37.512 38.000 -0.561 0.000 1.070 78 I HN 0.047 8.328 8.210 -0.402 -0.312 0.478 79 Y N -2.453 117.830 120.300 -0.028 0.000 2.458 79 Y HA 0.024 4.549 4.550 -0.043 0.000 0.256 79 Y C 0.112 176.028 175.900 0.026 0.000 1.159 79 Y CA -0.935 57.139 58.100 -0.043 0.000 1.261 79 Y CB 0.607 38.980 38.460 -0.146 0.000 1.119 79 Y HN -0.587 7.464 8.280 -0.278 0.063 0.524 80 G N -1.484 107.407 108.800 0.152 0.000 2.347 80 G HA2 -0.155 3.846 3.960 0.068 0.000 0.341 80 G HA3 -0.155 3.881 3.960 0.128 0.000 0.341 80 G C -0.956 174.009 174.900 0.109 0.000 1.287 80 G CA -0.638 44.530 45.100 0.113 0.000 0.984 80 G HN -0.999 7.358 8.290 0.112 0.000 0.526 81 E N -0.551 119.688 120.200 0.064 0.000 2.110 81 E HA -0.285 4.066 4.350 0.002 0.000 0.193 81 E C 0.333 176.992 176.600 0.099 0.000 0.988 81 E CA 2.188 58.610 56.400 0.037 0.000 0.804 81 E CB 0.197 29.896 29.700 -0.001 0.000 0.745 81 E HN 0.335 8.725 8.360 0.050 0.000 0.458 82 K N -4.770 115.717 120.400 0.144 0.000 2.477 82 K HA 0.823 5.485 4.320 0.177 -0.236 0.255 82 K C -1.189 175.593 176.600 0.303 0.000 0.952 82 K CA -1.751 54.638 56.287 0.170 0.000 0.826 82 K CB 4.281 36.821 32.500 0.067 0.000 1.331 82 K HN -0.794 7.529 8.250 0.136 0.008 0.437 83 F N -1.742 118.258 119.950 0.084 0.000 2.664 83 F HA 0.355 4.902 4.527 0.033 0.000 0.317 83 F C -2.669 173.143 175.800 0.020 0.000 1.108 83 F CA -2.407 55.625 58.000 0.054 0.000 0.957 83 F CB 2.665 41.712 39.000 0.079 0.000 1.365 83 F HN 0.497 8.827 8.300 0.049 0.000 0.475 84 E N -2.113 118.123 120.200 0.061 0.000 2.408 84 E HA -0.171 4.227 4.350 -0.064 -0.087 0.259 84 E C -0.867 175.637 176.600 -0.161 0.000 1.110 84 E CA -0.283 56.089 56.400 -0.047 0.000 0.929 84 E CB 0.499 30.206 29.700 0.012 0.000 0.971 84 E HN -0.002 8.478 8.360 0.201 0.000 0.438 85 D N 1.956 122.268 120.400 -0.145 0.000 2.363 85 D HA -0.047 4.431 4.640 -0.270 0.000 0.263 85 D C -0.264 175.885 176.300 -0.252 0.000 1.258 85 D CA 1.097 54.959 54.000 -0.231 0.000 0.907 85 D CB -0.215 40.489 40.800 -0.159 0.000 1.107 85 D HN -0.139 8.459 8.370 -0.091 -0.282 0.495 86 E N 5.681 125.748 120.200 -0.221 0.000 2.047 86 E HA -0.302 4.003 4.350 -0.075 0.000 0.191 86 E C -1.131 175.346 176.600 -0.203 0.000 0.987 86 E CA 2.501 58.824 56.400 -0.129 0.000 0.799 86 E CB 0.795 30.477 29.700 -0.030 0.000 0.752 86 E HN 0.570 8.805 8.360 -0.209 0.000 0.449 87 N N -7.653 110.832 118.700 -0.359 0.000 3.227 87 N HA -0.059 4.474 4.740 -0.346 0.000 0.241 87 N C -2.161 172.992 175.510 -0.595 0.000 1.480 87 N CA -0.537 52.299 53.050 -0.356 0.000 0.886 87 N CB 0.795 39.214 38.487 -0.113 0.000 1.406 87 N HN -0.727 7.404 8.380 -0.417 0.000 0.514 88 F N -4.038 115.943 119.950 0.052 0.000 2.881 88 F HA 0.407 4.976 4.527 0.070 0.000 0.343 88 F C 0.346 176.171 175.800 0.041 0.000 1.233 88 F CA -1.990 56.045 58.000 0.059 0.000 1.262 88 F CB -0.732 38.309 39.000 0.069 0.000 0.980 88 F HN 0.235 8.565 8.300 0.049 0.000 0.506 89 I N 0.952 121.589 120.570 0.112 0.000 2.179 89 I HA -0.376 3.839 4.170 0.076 0.000 0.242 89 I C 0.161 176.310 176.117 0.053 0.000 1.088 89 I CA 4.300 65.641 61.300 0.068 0.000 1.357 89 I CB 0.116 38.129 38.000 0.021 0.000 1.051 89 I HN -0.508 8.034 8.210 0.055 -0.300 0.409 90 L N -2.508 118.742 121.223 0.045 0.000 2.357 90 L HA 0.060 4.384 4.340 -0.027 0.000 0.273 90 L C -1.150 175.723 176.870 0.005 0.000 1.080 90 L CA -0.487 54.352 54.840 -0.002 0.000 0.803 90 L CB 0.557 42.605 42.059 -0.018 0.000 1.174 90 L HN -0.193 8.073 8.230 0.059 0.000 0.443 91 K N -1.008 119.375 120.400 -0.027 0.000 2.238 91 K HA 0.216 4.627 4.320 0.035 -0.070 0.239 91 K C -0.481 176.060 176.600 -0.098 0.000 0.987 91 K CA -2.476 53.807 56.287 -0.008 0.000 0.857 91 K CB 2.342 34.872 32.500 0.050 0.000 1.154 91 K HN -0.036 8.193 8.250 -0.035 0.000 0.439 92 H N 2.033 121.114 119.070 0.018 0.000 3.014 92 H HA 0.054 4.607 4.556 -0.004 0.000 0.266 92 H C 0.321 175.639 175.328 -0.018 0.000 1.455 92 H CA 0.255 56.297 56.048 -0.011 0.000 1.402 92 H CB -1.437 28.295 29.762 -0.050 0.000 1.626 92 H HN 0.478 9.293 8.280 0.246 -0.388 0.520 93 T N -2.010 112.578 114.554 0.056 0.000 3.065 93 T HA 0.000 4.379 4.350 0.049 0.000 0.252 93 T C -0.508 174.220 174.700 0.047 0.000 1.099 93 T CA -0.283 61.843 62.100 0.043 0.000 1.063 93 T CB 0.901 69.781 68.868 0.019 0.000 0.948 93 T HN -0.489 7.766 8.240 0.025 0.000 0.506 94 G N -0.179 108.655 108.800 0.056 0.000 2.317 94 G HA2 0.032 4.030 3.960 0.064 0.000 0.293 94 G HA3 0.032 4.020 3.960 0.047 0.000 0.293 94 G C -3.393 171.545 174.900 0.063 0.000 1.287 94 G CA -0.707 44.428 45.100 0.057 0.000 0.850 94 G HN -0.680 7.647 8.290 0.063 0.000 0.515 95 P HA -0.400 4.211 4.420 0.078 -0.144 0.265 95 P C -0.047 177.278 177.300 0.040 0.000 1.187 95 P CA 0.370 63.507 63.100 0.061 0.000 0.766 95 P CB -0.106 31.625 31.700 0.051 0.000 0.820 96 G N 2.042 110.866 108.800 0.041 0.000 2.213 96 G HA2 -0.364 3.613 3.960 0.029 0.000 0.236 96 G HA3 -0.364 3.601 3.960 0.008 0.000 0.236 96 G C -0.054 174.839 174.900 -0.011 0.000 0.991 96 G CA -0.146 44.966 45.100 0.019 0.000 0.629 96 G HN 0.645 8.869 8.290 0.057 0.100 0.517 97 I N 2.651 123.207 120.570 -0.023 0.000 2.683 97 I HA -0.151 3.947 4.170 -0.118 0.000 0.286 97 I C -1.372 174.603 176.117 -0.236 0.000 1.175 97 I CA 0.515 61.750 61.300 -0.109 0.000 1.429 97 I CB -1.124 36.830 38.000 -0.076 0.000 1.371 97 I HN -0.705 7.446 8.210 0.008 0.065 0.569 98 L N 8.855 129.804 121.223 -0.456 0.000 2.287 98 L HA 0.710 4.892 4.340 -0.565 -0.182 0.287 98 L C -2.002 174.297 176.870 -0.951 0.000 1.022 98 L CA -1.328 53.060 54.840 -0.753 0.000 0.814 98 L CB 2.886 44.283 42.059 -1.104 0.000 1.217 98 L HN 0.078 8.021 8.230 -0.478 0.000 0.420 99 S N 4.877 120.106 115.700 -0.785 0.000 2.588 99 S HA 0.596 5.103 4.470 -0.181 -0.146 0.275 99 S C -1.665 172.922 174.600 -0.023 0.000 1.130 99 S CA -1.906 56.017 58.200 -0.462 0.000 0.855 99 S CB 2.253 65.044 63.200 -0.681 0.000 1.116 99 S HN 0.381 8.221 8.310 -0.783 0.000 0.472 100 M N 3.126 122.974 119.600 0.413 0.000 2.185 100 M HA 0.088 4.890 4.480 0.537 0.000 0.357 100 M C -0.763 175.949 176.300 0.686 0.000 1.260 100 M CA -2.371 53.225 55.300 0.494 0.000 1.124 100 M CB -0.482 32.297 32.600 0.298 0.000 1.600 100 M HN -0.149 8.403 8.290 0.437 0.000 0.467 101 A N 2.472 125.670 122.820 0.630 0.000 2.366 101 A HA -0.015 4.718 4.320 0.689 0.000 0.249 101 A C -1.784 176.031 177.584 0.385 0.000 1.084 101 A CA 0.501 52.873 52.037 0.558 0.000 0.794 101 A CB 1.115 20.323 19.000 0.346 0.000 1.034 101 A HN -0.048 8.333 8.150 0.554 0.102 0.491 102 N N -3.090 115.807 118.700 0.330 0.000 3.116 102 N HA -0.019 4.790 4.740 0.115 0.000 0.244 102 N C -2.014 173.565 175.510 0.115 0.000 1.485 102 N CA -0.468 52.670 53.050 0.146 0.000 0.884 102 N CB 2.359 40.872 38.487 0.043 0.000 1.415 102 N HN -0.199 8.427 8.380 0.409 0.000 0.524 103 A N -1.221 121.630 122.820 0.053 0.000 2.643 103 A HA 0.253 4.609 4.320 0.060 0.000 0.295 103 A C -0.747 176.850 177.584 0.021 0.000 1.065 103 A CA -0.629 51.434 52.037 0.043 0.000 0.986 103 A CB 1.275 20.293 19.000 0.029 0.000 1.212 103 A HN 0.407 8.576 8.150 0.031 0.000 0.516 104 G N -0.491 108.312 108.800 0.006 0.000 2.351 104 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.353 104 G HA3 -0.118 3.844 3.960 0.004 0.000 0.353 104 G C -3.414 171.480 174.900 -0.010 0.000 1.358 104 G CA -0.225 44.873 45.100 -0.002 0.000 0.995 104 G HN -0.640 7.890 8.290 -0.004 -0.242 0.611 105 P HA -0.192 4.368 4.420 0.036 -0.118 0.265 105 P C -1.165 176.139 177.300 0.006 0.000 1.193 105 P CA -0.026 63.086 63.100 0.020 0.000 0.765 105 P CB 0.107 31.824 31.700 0.029 0.000 0.823 106 N N -1.548 117.149 118.700 -0.005 0.000 2.738 106 N HA -0.402 4.368 4.740 -0.079 -0.077 0.249 106 N C -1.064 174.412 175.510 -0.057 0.000 1.047 106 N CA 1.698 54.724 53.050 -0.041 0.000 0.707 106 N CB -1.690 36.792 38.487 -0.007 0.000 0.937 106 N HN 0.255 8.953 8.380 0.011 -0.311 0.545 107 T N -7.355 107.152 114.554 -0.079 0.000 3.442 107 T HA 0.069 4.393 4.350 -0.043 0.000 0.295 107 T C -0.780 173.861 174.700 -0.098 0.000 1.007 107 T CA -1.807 60.257 62.100 -0.059 0.000 0.962 107 T CB 1.318 70.175 68.868 -0.019 0.000 1.187 107 T HN -0.479 7.710 8.240 -0.085 0.000 0.490 108 N N 2.269 120.810 118.700 -0.266 0.000 2.492 108 N HA -0.032 4.609 4.740 -0.165 0.000 0.262 108 N C -0.426 175.007 175.510 -0.129 0.000 1.202 108 N CA 1.812 54.647 53.050 -0.358 0.000 0.926 108 N CB 1.186 39.057 38.487 -1.026 0.000 1.078 108 N HN -0.742 7.423 8.380 -0.359 0.000 0.454 109 G N 2.076 110.926 108.800 0.084 0.000 2.851 109 G HA2 0.303 4.426 3.960 0.273 0.000 0.208 109 G HA3 0.303 4.344 3.960 0.135 0.000 0.208 109 G C -1.002 174.099 174.900 0.335 0.000 1.894 109 G CA 0.034 45.262 45.100 0.213 0.000 0.732 109 G HN 0.433 8.779 8.290 0.093 0.000 0.802 110 S N -0.966 114.915 115.700 0.302 0.000 2.604 110 S HA 0.036 4.819 4.470 0.522 0.000 0.235 110 S C 0.254 175.220 174.600 0.611 0.000 1.043 110 S CA -0.004 58.490 58.200 0.490 0.000 0.997 110 S CB 1.505 65.040 63.200 0.558 0.000 0.956 110 S HN 0.104 8.538 8.310 0.207 0.000 0.535 111 Q N 1.412 121.434 119.800 0.368 0.000 2.352 111 Q HA 0.257 4.870 4.340 0.193 -0.157 0.260 111 Q C -0.494 175.740 176.000 0.390 0.000 0.976 111 Q CA 0.574 56.536 55.803 0.264 0.000 0.881 111 Q CB 1.413 30.233 28.738 0.137 0.000 1.235 111 Q HN -0.438 7.991 8.270 0.265 0.000 0.419 112 F N -2.034 118.100 119.950 0.307 0.000 2.685 112 F HA 0.826 5.763 4.527 0.379 -0.183 0.315 112 F C -2.642 173.360 175.800 0.337 0.000 1.126 112 F CA -2.451 55.751 58.000 0.337 0.000 0.950 112 F CB 3.616 42.845 39.000 0.382 0.000 1.360 112 F HN 0.169 8.182 8.300 -0.478 0.000 0.469 113 F N -5.488 114.628 119.950 0.275 0.000 2.599 113 F HA 0.900 5.794 4.527 0.086 -0.316 0.311 113 F C -2.220 173.720 175.800 0.233 0.000 1.076 113 F CA -2.799 55.286 58.000 0.141 0.000 0.937 113 F CB 3.499 42.464 39.000 -0.058 0.000 1.282 113 F HN 0.497 8.870 8.300 0.122 0.000 0.460 114 I N -0.052 120.732 120.570 0.357 0.000 2.330 114 I HA 0.522 4.919 4.170 0.082 -0.178 0.289 114 I C 0.075 176.316 176.117 0.207 0.000 1.001 114 I CA -1.554 59.878 61.300 0.220 0.000 1.193 114 I CB 1.949 40.139 38.000 0.317 0.000 1.345 114 I HN 0.512 8.977 8.210 0.426 0.000 0.461 115 C N 7.876 127.274 119.300 0.164 0.000 2.644 115 C HA 0.050 4.890 4.460 0.236 -0.238 0.417 115 C C 1.577 176.649 174.990 0.138 0.000 1.304 115 C CA 0.389 59.524 59.018 0.196 0.000 2.035 115 C CB 0.147 28.004 27.740 0.195 0.000 2.673 115 C HN 0.597 8.879 8.230 0.087 0.000 0.602 116 T N -1.618 113.024 114.554 0.147 0.000 3.132 116 T HA 0.096 4.502 4.350 0.094 0.000 0.274 116 T C -1.131 173.648 174.700 0.132 0.000 1.011 116 T CA -0.874 61.296 62.100 0.118 0.000 0.899 116 T CB 0.457 69.385 68.868 0.100 0.000 1.089 116 T HN 0.576 8.701 8.240 0.173 0.218 0.543 117 A N -0.221 122.698 122.820 0.165 0.000 2.599 117 A HA 0.141 4.535 4.320 0.124 0.000 0.290 117 A C -2.566 175.099 177.584 0.136 0.000 1.101 117 A CA -0.715 51.416 52.037 0.157 0.000 0.674 117 A CB 2.323 21.448 19.000 0.208 0.000 1.277 117 A HN -0.830 7.374 8.150 0.185 0.057 0.419 118 K N -0.036 120.428 120.400 0.105 0.000 2.379 118 K HA -0.128 4.228 4.320 0.060 0.000 0.284 118 K C -0.385 176.192 176.600 -0.039 0.000 1.044 118 K CA 0.998 57.321 56.287 0.061 0.000 0.974 118 K CB 0.114 32.657 32.500 0.071 0.000 0.962 118 K HN 0.121 8.435 8.250 0.108 0.000 0.474 119 T N 2.514 116.932 114.554 -0.225 0.000 3.514 119 T HA 0.318 3.751 4.350 -1.528 0.000 0.259 119 T C 0.419 174.569 174.700 -0.917 0.000 1.466 119 T CA -1.865 59.651 62.100 -0.974 0.000 1.562 119 T CB 0.460 68.859 68.868 -0.782 0.000 0.924 119 T HN 0.055 8.237 8.240 -0.097 0.000 0.678 120 E N 4.148 124.114 120.200 -0.391 0.000 2.204 120 E HA -0.257 4.065 4.350 -0.048 0.000 0.195 120 E C 0.894 177.448 176.600 -0.076 0.000 0.990 120 E CA 3.212 59.552 56.400 -0.099 0.000 0.821 120 E CB -0.215 29.525 29.700 0.067 0.000 0.750 120 E HN 0.416 8.646 8.360 -0.217 0.000 0.477 121 W N -3.736 117.559 121.300 -0.010 0.000 2.611 121 W HA -0.131 4.522 4.660 -0.011 0.000 0.251 121 W C 0.165 176.668 176.519 -0.026 0.000 1.265 121 W CA 0.728 58.058 57.345 -0.025 0.000 1.295 121 W CB -0.728 28.701 29.460 -0.051 0.000 1.129 121 W HN -0.256 7.868 8.180 -0.045 0.029 0.630 122 L N -2.029 118.892 121.223 -0.502 0.000 2.567 122 L HA 0.107 4.430 4.340 -0.028 0.000 0.225 122 L C -0.196 176.644 176.870 -0.051 0.000 1.119 122 L CA -0.074 54.572 54.840 -0.324 0.000 0.871 122 L CB -0.555 41.022 42.059 -0.805 0.000 1.036 122 L HN -0.554 7.073 8.230 -0.835 0.101 0.459 123 D N -0.055 120.369 120.400 0.039 0.000 2.493 123 D HA -0.125 4.748 4.640 0.388 0.000 0.240 123 D C 0.982 177.277 176.300 -0.008 0.000 1.142 123 D CA 2.287 56.401 54.000 0.190 0.000 0.872 123 D CB -0.272 40.613 40.800 0.143 0.000 1.173 123 D HN -0.689 7.404 8.370 -0.025 0.262 0.467 124 G N 2.669 111.379 108.800 -0.150 0.000 2.179 124 G HA2 -0.346 2.954 3.960 -1.101 0.000 0.260 124 G HA3 -0.346 3.328 3.960 -0.477 0.000 0.260 124 G C -0.966 173.191 174.900 -1.238 0.000 0.977 124 G CA 1.048 45.684 45.100 -0.772 0.000 0.641 124 G HN 0.508 8.820 8.290 0.037 0.000 0.533 125 K N -0.044 120.029 120.400 -0.545 0.000 2.462 125 K HA 0.056 4.129 4.320 -0.411 0.000 0.201 125 K C -0.708 175.848 176.600 -0.073 0.000 1.268 125 K CA 0.423 56.532 56.287 -0.297 0.000 0.933 125 K CB 2.281 34.744 32.500 -0.062 0.000 1.162 125 K HN -0.457 7.615 8.250 -0.193 0.062 0.527 126 H N -0.405 118.901 119.070 0.393 0.000 2.538 126 H HA 0.251 5.108 4.556 0.501 0.000 0.353 126 H C -1.071 174.650 175.328 0.656 0.000 1.109 126 H CA -1.152 55.230 56.048 0.558 0.000 1.192 126 H CB 3.043 33.168 29.762 0.604 0.000 1.555 126 H HN -0.484 8.097 8.280 0.500 0.000 0.518 127 V N 5.042 125.270 119.914 0.523 0.000 2.405 127 V HA -0.075 4.208 4.120 0.271 0.000 0.264 127 V C -0.648 175.617 176.094 0.285 0.000 1.048 127 V CA -0.056 62.411 62.300 0.278 0.000 0.966 127 V CB 0.443 32.286 31.823 0.033 0.000 1.015 127 V HN 0.398 8.847 8.190 0.433 0.000 0.477 128 V N 7.452 127.448 119.914 0.137 0.000 2.508 128 V HA -0.177 3.999 4.120 -0.126 -0.131 0.281 128 V C -0.196 175.984 176.094 0.142 0.000 1.041 128 V CA 1.150 63.434 62.300 -0.026 0.000 1.016 128 V CB 0.328 32.027 31.823 -0.207 0.000 0.984 128 V HN 0.347 8.617 8.190 0.134 0.000 0.478 129 F N 1.552 121.448 119.950 -0.091 0.000 2.915 129 F HA 0.450 5.029 4.527 0.088 0.000 0.347 129 F C -2.211 173.339 175.800 -0.417 0.000 1.104 129 F CA -1.773 56.176 58.000 -0.085 0.000 1.126 129 F CB 2.004 40.942 39.000 -0.103 0.000 1.145 129 F HN 0.287 8.275 8.300 -0.520 0.000 0.541 130 G N -1.000 107.129 108.800 -1.118 0.000 2.488 130 G HA2 0.434 2.876 3.960 -2.612 0.000 0.301 130 G HA3 0.434 3.615 3.960 -1.361 -0.038 0.301 130 G C -3.249 171.045 174.900 -1.010 0.000 1.339 130 G CA 0.614 44.757 45.100 -1.595 0.000 0.803 130 G HN -0.763 6.976 8.290 -0.919 0.000 0.482 131 K N -2.592 117.380 120.400 -0.714 0.000 2.556 131 K HA 0.771 5.132 4.320 -0.216 -0.170 0.274 131 K C -1.352 175.197 176.600 -0.086 0.000 0.966 131 K CA -1.602 54.542 56.287 -0.237 0.000 0.865 131 K CB 4.478 36.975 32.500 -0.005 0.000 1.444 131 K HN 0.169 7.963 8.250 -0.760 0.000 0.433 132 V N 2.596 122.495 119.914 -0.024 0.000 2.585 132 V HA -0.255 3.969 4.120 -0.311 -0.290 0.296 132 V C -0.217 175.794 176.094 -0.138 0.000 1.035 132 V CA 1.971 64.178 62.300 -0.156 0.000 1.084 132 V CB 0.039 31.767 31.823 -0.158 0.000 0.953 132 V HN 0.277 8.459 8.190 -0.014 0.000 0.483 133 K N 7.967 128.255 120.400 -0.188 0.000 2.225 133 K HA 0.073 4.352 4.320 -0.067 0.000 0.204 133 K C -0.139 176.394 176.600 -0.112 0.000 1.047 133 K CA 0.400 56.622 56.287 -0.109 0.000 0.970 133 K CB 2.072 34.522 32.500 -0.084 0.000 0.939 133 K HN 0.664 8.527 8.250 -0.283 0.217 0.472 134 E N -2.276 117.827 120.200 -0.161 0.000 2.343 134 E HA 0.186 4.478 4.350 -0.097 0.000 0.270 134 E C -1.164 175.337 176.600 -0.165 0.000 0.895 134 E CA -0.679 55.644 56.400 -0.128 0.000 0.767 134 E CB 3.184 32.824 29.700 -0.100 0.000 1.248 134 E HN -0.734 7.493 8.360 -0.222 0.000 0.440 135 G N 2.959 111.691 108.800 -0.113 0.000 2.137 135 G HA2 -0.354 3.746 3.960 -0.069 0.000 0.237 135 G HA3 -0.354 3.717 3.960 -0.115 -0.181 0.237 135 G C 0.319 175.157 174.900 -0.102 0.000 1.002 135 G CA 0.817 45.856 45.100 -0.101 0.000 0.702 135 G HN 0.708 8.947 8.290 -0.086 0.000 0.515 136 M N 0.774 120.319 119.600 -0.091 0.000 2.202 136 M HA -0.254 4.183 4.480 -0.071 0.000 0.262 136 M C 0.537 176.816 176.300 -0.036 0.000 1.063 136 M CA 2.076 57.339 55.300 -0.062 0.000 1.097 136 M CB -0.890 31.683 32.600 -0.044 0.000 1.382 136 M HN 0.073 8.308 8.290 -0.090 0.000 0.413 137 N N -2.164 116.517 118.700 -0.031 0.000 2.223 137 N HA -0.261 4.695 4.740 -0.014 -0.225 0.185 137 N C 1.987 177.491 175.510 -0.010 0.000 1.016 137 N CA 2.836 55.876 53.050 -0.018 0.000 0.863 137 N CB -1.204 37.274 38.487 -0.015 0.000 0.983 137 N HN 0.433 8.781 8.380 -0.036 0.010 0.429 138 I N 0.285 120.846 120.570 -0.015 0.000 2.353 138 I HA -0.278 3.902 4.170 0.017 0.000 0.248 138 I C 1.665 177.781 176.117 -0.002 0.000 1.119 138 I CA 1.597 62.898 61.300 0.002 0.000 1.417 138 I CB -1.106 36.896 38.000 0.003 0.000 1.078 138 I HN -0.461 7.607 8.210 -0.028 0.125 0.421 139 V N 1.497 121.399 119.914 -0.021 0.000 2.343 139 V HA -0.543 3.550 4.120 -0.044 0.000 0.247 139 V C 2.346 178.435 176.094 -0.008 0.000 1.051 139 V CA 4.612 66.899 62.300 -0.022 0.000 1.036 139 V CB -0.412 31.408 31.823 -0.004 0.000 0.654 139 V HN -0.582 7.589 8.190 -0.032 0.000 0.451 140 E N -0.824 119.373 120.200 -0.004 0.000 2.110 140 E HA -0.336 4.013 4.350 -0.001 0.000 0.193 140 E C 2.337 178.929 176.600 -0.013 0.000 0.988 140 E CA 2.905 59.302 56.400 -0.005 0.000 0.804 140 E CB -0.288 29.408 29.700 -0.007 0.000 0.745 140 E HN -0.263 8.093 8.360 -0.007 0.000 0.458 141 A N -1.274 121.548 122.820 0.003 0.000 1.898 141 A HA -0.203 4.096 4.320 -0.035 0.000 0.216 141 A C 2.534 180.167 177.584 0.081 0.000 1.181 141 A CA 2.681 54.729 52.037 0.018 0.000 0.620 141 A CB -0.629 18.410 19.000 0.065 0.000 0.819 141 A HN -0.378 7.694 8.150 0.009 0.083 0.442 142 M N -1.153 118.514 119.600 0.112 0.000 2.108 142 M HA -0.446 4.245 4.480 0.352 0.000 0.261 142 M C 2.238 178.621 176.300 0.138 0.000 1.066 142 M CA 3.987 59.390 55.300 0.170 0.000 1.107 142 M CB -0.167 32.409 32.600 -0.039 0.000 1.356 142 M HN -0.096 8.231 8.290 0.062 0.000 0.406 143 E N -0.742 119.478 120.200 0.032 0.000 2.160 143 E HA -0.336 4.032 4.350 0.030 0.000 0.195 143 E C 2.350 178.938 176.600 -0.019 0.000 0.991 143 E CA 2.883 59.292 56.400 0.015 0.000 0.810 143 E CB -0.315 29.390 29.700 0.008 0.000 0.742 143 E HN -0.217 8.135 8.360 0.014 0.016 0.466 144 R N -2.781 117.644 120.500 -0.126 0.000 2.237 144 R HA -0.219 4.021 4.340 -0.167 0.000 0.219 144 R C 1.826 177.917 176.300 -0.349 0.000 1.080 144 R CA 2.015 57.954 56.100 -0.270 0.000 0.995 144 R CB 0.032 30.090 30.300 -0.403 0.000 0.875 144 R HN -0.709 7.460 8.270 -0.132 0.022 0.462 145 F N -3.568 116.386 119.950 0.007 0.000 2.765 145 F HA 0.150 4.686 4.527 0.016 0.000 0.302 145 F C 0.140 175.952 175.800 0.020 0.000 1.111 145 F CA 0.870 58.879 58.000 0.014 0.000 1.359 145 F CB -0.243 38.765 39.000 0.013 0.000 1.097 145 F HN -0.608 7.549 8.300 0.006 0.147 0.577 146 G N -1.264 107.615 108.800 0.131 0.000 2.510 146 G HA2 0.377 4.404 3.960 0.111 0.000 0.280 146 G HA3 0.377 4.643 3.960 0.080 -0.258 0.280 146 G C -1.569 173.373 174.900 0.070 0.000 1.386 146 G CA -0.851 44.307 45.100 0.097 0.000 1.047 146 G HN -0.532 7.652 8.290 0.087 0.158 0.527 147 S N -3.296 112.442 115.700 0.064 0.000 2.643 147 S HA 0.213 4.710 4.470 0.045 0.000 0.270 147 S C 1.150 175.784 174.600 0.057 0.000 1.166 147 S CA -1.329 56.903 58.200 0.053 0.000 0.815 147 S CB 1.968 65.200 63.200 0.053 0.000 1.139 147 S HN -0.233 8.117 8.310 0.066 0.000 0.472 148 R N 0.516 121.044 120.500 0.048 0.000 2.091 148 R HA -0.247 4.128 4.340 0.058 0.000 0.238 148 R C 0.675 177.009 176.300 0.057 0.000 1.136 148 R CA 2.965 59.094 56.100 0.050 0.000 0.959 148 R CB -0.597 29.722 30.300 0.031 0.000 0.856 148 R HN 0.488 8.782 8.270 0.040 0.000 0.437 149 N N -4.051 114.679 118.700 0.050 0.000 2.398 149 N HA -0.035 4.735 4.740 0.051 0.000 0.188 149 N C 0.100 175.645 175.510 0.057 0.000 1.122 149 N CA -0.628 52.452 53.050 0.050 0.000 0.866 149 N CB -0.906 37.605 38.487 0.040 0.000 0.970 149 N HN -0.432 7.976 8.380 0.045 0.000 0.462 150 G N -1.067 107.769 108.800 0.060 0.000 2.217 150 G HA2 -0.470 3.921 3.960 0.048 0.000 0.246 150 G HA3 -0.470 3.516 3.960 0.043 0.000 0.246 150 G C -0.146 174.786 174.900 0.054 0.000 0.990 150 G CA 0.058 45.188 45.100 0.050 0.000 0.627 150 G HN -0.276 7.873 8.290 0.062 0.178 0.522 151 K N 1.631 122.068 120.400 0.062 0.000 2.401 151 K HA 0.006 4.372 4.320 0.076 0.000 0.278 151 K C -0.262 176.386 176.600 0.080 0.000 1.018 151 K CA 0.510 56.839 56.287 0.070 0.000 0.981 151 K CB 0.583 33.121 32.500 0.062 0.000 0.933 151 K HN -0.420 8.102 8.250 0.059 -0.236 0.477 152 T N -0.858 113.751 114.554 0.091 0.000 2.909 152 T HA 0.476 5.094 4.350 0.128 -0.191 0.286 152 T C 0.753 175.517 174.700 0.105 0.000 1.002 152 T CA -2.035 60.132 62.100 0.112 0.000 1.074 152 T CB 1.384 70.321 68.868 0.115 0.000 0.984 152 T HN -0.235 8.059 8.240 0.090 0.000 0.495 153 S N 2.004 117.791 115.700 0.146 0.000 2.528 153 S HA -0.034 4.495 4.470 0.097 0.000 0.219 153 S C 0.043 174.703 174.600 0.099 0.000 0.985 153 S CA 0.939 59.218 58.200 0.133 0.000 0.914 153 S CB 0.632 63.935 63.200 0.171 0.000 0.776 153 S HN 0.641 9.071 8.310 0.198 0.000 0.526 154 K N -0.558 119.870 120.400 0.046 0.000 2.480 154 K HA 0.186 4.473 4.320 -0.055 0.000 0.258 154 K C -2.161 174.378 176.600 -0.102 0.000 0.990 154 K CA -1.383 54.844 56.287 -0.099 0.000 0.857 154 K CB 3.188 35.480 32.500 -0.346 0.000 1.384 154 K HN -0.737 7.559 8.250 0.077 0.000 0.446 155 K N 2.670 123.012 120.400 -0.096 0.000 2.316 155 K HA 0.005 4.322 4.320 -0.005 0.000 0.289 155 K C -1.010 175.553 176.600 -0.061 0.000 1.070 155 K CA -0.891 55.369 56.287 -0.044 0.000 0.928 155 K CB 0.120 32.601 32.500 -0.031 0.000 1.039 155 K HN 0.128 8.658 8.250 -0.103 -0.341 0.480 156 I N 7.658 128.234 120.570 0.009 0.000 2.307 156 I HA 0.548 4.889 4.170 -0.024 -0.185 0.289 156 I C -0.527 175.686 176.117 0.161 0.000 1.021 156 I CA -2.509 58.819 61.300 0.047 0.000 1.224 156 I CB -0.683 37.365 38.000 0.080 0.000 1.376 156 I HN 0.459 8.701 8.210 0.053 0.000 0.470 157 T N 3.312 117.940 114.554 0.125 0.000 2.924 157 T HA 0.735 5.324 4.350 0.163 -0.141 0.291 157 T C -0.449 174.341 174.700 0.150 0.000 1.045 157 T CA -2.814 59.366 62.100 0.134 0.000 1.015 157 T CB 3.437 72.341 68.868 0.059 0.000 1.103 157 T HN 0.575 8.861 8.240 0.077 0.000 0.496 158 I N 2.390 123.018 120.570 0.097 0.000 2.256 158 I HA 0.159 4.501 4.170 0.082 -0.123 0.294 158 I C -0.232 175.898 176.117 0.023 0.000 1.127 158 I CA -0.151 61.160 61.300 0.017 0.000 1.247 158 I CB -1.022 36.835 38.000 -0.239 0.000 1.460 158 I HN 0.591 8.842 8.210 0.068 0.000 0.511 159 A N 9.167 132.027 122.820 0.067 0.000 1.969 159 A HA -0.180 4.167 4.320 0.044 0.000 0.218 159 A C -0.461 177.165 177.584 0.070 0.000 1.169 159 A CA 2.191 54.266 52.037 0.062 0.000 0.635 159 A CB 0.253 19.297 19.000 0.073 0.000 0.810 159 A HN 0.479 8.685 8.150 0.093 0.000 0.445 160 D N -5.239 115.226 120.400 0.109 0.000 2.609 160 D HA 0.212 4.890 4.640 0.063 0.000 0.239 160 D C -2.353 173.991 176.300 0.072 0.000 1.229 160 D CA -0.350 53.725 54.000 0.126 0.000 0.808 160 D CB 3.235 44.178 40.800 0.239 0.000 1.448 160 D HN -0.720 7.731 8.370 0.135 0.000 0.433 161 C N -2.182 117.033 119.300 -0.141 0.000 3.312 161 C HA 1.072 5.100 4.460 -0.970 -0.150 0.332 161 C C -1.703 172.840 174.990 -0.744 0.000 1.340 161 C CA -3.141 55.549 59.018 -0.546 0.000 1.265 161 C CB 4.566 32.223 27.740 -0.139 0.000 1.563 161 C HN 0.332 8.503 8.230 -0.098 0.000 0.471 162 G N -1.458 106.693 108.800 -1.081 0.000 2.325 162 G HA2 0.011 3.948 3.960 -0.256 0.000 0.295 162 G HA3 0.011 3.818 3.960 -0.255 0.000 0.295 162 G C -3.821 170.961 174.900 -0.195 0.000 1.274 162 G CA 0.575 45.404 45.100 -0.450 0.000 0.857 162 G HN -0.295 7.236 8.290 -1.267 0.000 0.499 163 Q N 0.129 119.978 119.800 0.082 0.000 2.293 163 Q HA 0.397 4.954 4.340 0.148 -0.128 0.261 163 Q C -0.712 175.434 176.000 0.244 0.000 0.960 163 Q CA -1.338 54.553 55.803 0.148 0.000 0.882 163 Q CB 2.045 30.827 28.738 0.073 0.000 1.275 163 Q HN 0.088 8.415 8.270 0.096 0.000 0.445 164 L N 5.548 126.914 121.223 0.239 0.000 2.387 164 L HA 0.372 4.807 4.340 0.158 0.000 0.266 164 L C -0.697 176.228 176.870 0.093 0.000 1.059 164 L CA 0.290 55.229 54.840 0.165 0.000 0.801 164 L CB 0.735 42.879 42.059 0.143 0.000 1.223 164 L HN 0.207 8.574 8.230 0.228 0.000 0.456 165 E N 0.000 120.234 120.200 0.057 0.000 2.725 165 E HA 0.000 4.366 4.350 0.027 0.000 0.291 165 E CA 0.000 56.423 56.400 0.038 0.000 0.976 165 E CB 0.000 29.724 29.700 0.040 0.000 0.812 165 E HN 0.000 8.388 8.360 0.047 0.000 0.440