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 2d9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKM LRDMTGLPHN RKCFDCDQRG PTYVNMTVGS FVCTSCSGSL DATA SEQUENCE RGLNPPHRVK SISMTTFTQQ EIEFLQKHGN EVCKQIWLGL FDDRSSAIPD DATA SEQUENCE FRDPQKVKEF LQEKYEKKRW YVPPEQAKSG PSSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.538 115.166 115.700 0.006 0.000 2.536 2 S HA 0.761 5.234 4.470 0.006 0.000 0.271 2 S C -1.285 173.319 174.600 0.007 0.000 1.134 2 S CA -0.377 57.827 58.200 0.006 0.000 0.897 2 S CB 1.906 65.110 63.200 0.007 0.000 1.094 2 S HN 0.732 9.046 8.310 0.006 0.000 0.473 3 S N 3.201 118.905 115.700 0.007 0.000 2.579 3 S HA 0.342 4.818 4.470 0.009 0.000 0.272 3 S C -0.724 173.881 174.600 0.009 0.000 1.141 3 S CA -0.010 58.195 58.200 0.008 0.000 0.843 3 S CB 1.037 64.241 63.200 0.007 0.000 1.122 3 S HN 0.225 8.539 8.310 0.007 0.000 0.468 4 G N 1.490 110.297 108.800 0.010 0.000 4.137 4 G HA2 0.041 4.007 3.960 0.009 0.000 0.194 4 G HA3 0.041 4.008 3.960 0.011 0.000 0.194 4 G C -1.682 173.226 174.900 0.013 0.000 0.891 4 G CA 0.230 45.337 45.100 0.011 0.000 0.946 4 G HN 0.113 8.410 8.290 0.011 0.000 0.332 5 S N 0.532 116.242 115.700 0.016 0.000 2.586 5 S HA 0.089 4.571 4.470 0.019 0.000 0.296 5 S C -2.239 172.376 174.600 0.025 0.000 1.120 5 S CA -0.339 57.874 58.200 0.021 0.000 0.927 5 S CB 2.182 65.396 63.200 0.024 0.000 1.114 5 S HN -0.597 7.722 8.310 0.016 0.000 0.453 6 S N 2.790 118.506 115.700 0.027 0.000 2.513 6 S HA 0.165 4.652 4.470 0.029 0.000 0.276 6 S C 1.150 175.776 174.600 0.045 0.000 1.254 6 S CA -0.030 58.188 58.200 0.031 0.000 1.053 6 S CB 0.230 63.446 63.200 0.026 0.000 0.958 6 S HN 0.256 8.581 8.310 0.024 0.000 0.491 7 G N 7.472 116.301 108.800 0.048 0.000 3.078 7 G HA2 -0.438 3.558 3.960 0.060 0.000 0.227 7 G HA3 -0.438 3.570 3.960 0.079 0.000 0.227 7 G C 1.217 176.156 174.900 0.065 0.000 1.306 7 G CA 1.431 46.569 45.100 0.064 0.000 0.841 7 G HN 0.602 8.916 8.290 0.041 0.000 0.530 8 L N 2.518 123.782 121.223 0.068 0.000 2.051 8 L HA -0.390 3.997 4.340 0.079 0.000 0.214 8 L C 1.467 178.365 176.870 0.047 0.000 1.076 8 L CA 2.533 57.411 54.840 0.065 0.000 0.758 8 L CB -1.236 40.858 42.059 0.058 0.000 0.890 8 L HN 0.090 8.265 8.230 0.067 0.095 0.433 9 K N -1.910 118.514 120.400 0.039 0.000 2.113 9 K HA -0.324 4.011 4.320 0.026 0.000 0.208 9 K C 2.577 179.195 176.600 0.030 0.000 1.047 9 K CA 2.612 58.917 56.287 0.030 0.000 0.928 9 K CB -0.465 32.050 32.500 0.025 0.000 0.716 9 K HN -0.610 7.651 8.250 0.039 0.012 0.446 10 M N -2.084 117.537 119.600 0.036 0.000 2.349 10 M HA -0.186 4.312 4.480 0.029 0.000 0.266 10 M C 1.945 178.272 176.300 0.044 0.000 1.076 10 M CA 1.762 57.084 55.300 0.037 0.000 1.126 10 M CB -0.250 32.376 32.600 0.043 0.000 1.392 10 M HN -0.190 8.000 8.290 0.041 0.124 0.440 11 L N -0.202 121.049 121.223 0.047 0.000 1.988 11 L HA -0.335 4.057 4.340 0.086 0.000 0.207 11 L C 2.052 178.968 176.870 0.078 0.000 1.071 11 L CA 3.206 58.082 54.840 0.060 0.000 0.744 11 L CB -0.232 41.836 42.059 0.016 0.000 0.893 11 L HN -0.885 7.233 8.230 0.046 0.140 0.433 12 R N -2.277 118.255 120.500 0.052 0.000 2.226 12 R HA -0.495 3.876 4.340 0.052 0.000 0.246 12 R C 1.690 177.999 176.300 0.014 0.000 1.161 12 R CA 3.047 59.170 56.100 0.039 0.000 0.997 12 R CB -0.997 29.318 30.300 0.026 0.000 0.870 12 R HN 0.061 8.358 8.270 0.046 0.000 0.465 13 D N -1.216 119.190 120.400 0.009 0.000 2.213 13 D HA -0.138 4.484 4.640 -0.030 0.000 0.205 13 D C 1.683 177.948 176.300 -0.059 0.000 0.961 13 D CA 2.266 56.254 54.000 -0.020 0.000 0.853 13 D CB 0.331 41.127 40.800 -0.007 0.000 0.967 13 D HN -0.498 7.721 8.370 0.024 0.165 0.496 14 M N -0.158 119.417 119.600 -0.043 0.000 2.062 14 M HA -0.336 4.046 4.480 -0.163 0.000 0.259 14 M C 2.300 178.351 176.300 -0.415 0.000 1.076 14 M CA 3.917 59.112 55.300 -0.175 0.000 1.122 14 M CB 0.335 32.935 32.600 0.000 0.000 1.312 14 M HN 0.130 8.311 8.290 0.022 0.122 0.412 15 T N -1.235 113.174 114.554 -0.242 0.000 3.025 15 T HA -0.328 3.704 4.350 -0.530 0.000 0.270 15 T C 1.323 175.930 174.700 -0.155 0.000 1.126 15 T CA 3.020 65.003 62.100 -0.194 0.000 1.105 15 T CB -0.208 68.791 68.868 0.217 0.000 0.884 15 T HN -0.482 7.801 8.240 0.070 0.000 0.522 16 G N -0.422 108.292 108.800 -0.145 0.000 2.453 16 G HA2 -0.097 3.807 3.960 -0.093 0.000 0.215 16 G HA3 -0.097 3.805 3.960 -0.097 0.000 0.215 16 G C -0.080 174.697 174.900 -0.204 0.000 1.147 16 G CA -0.234 44.789 45.100 -0.128 0.000 0.802 16 G HN -0.596 7.423 8.290 -0.133 0.191 0.535 17 L N 0.678 121.717 121.223 -0.306 0.000 2.558 17 L HA -0.209 3.904 4.340 -0.378 0.000 0.301 17 L C -0.007 176.551 176.870 -0.520 0.000 1.267 17 L CA -0.129 54.402 54.840 -0.515 0.000 0.854 17 L CB -0.617 40.900 42.059 -0.904 0.000 1.103 17 L HN -0.756 7.206 8.230 -0.285 0.097 0.522 18 P HA -0.117 4.192 4.420 -0.185 0.000 0.226 18 P C -0.674 176.495 177.300 -0.218 0.000 1.153 18 P CA 1.665 64.606 63.100 -0.265 0.000 0.777 18 P CB 0.192 31.805 31.700 -0.144 0.000 0.794 19 H N -7.092 111.937 119.070 -0.069 0.000 2.526 19 H HA 0.248 4.776 4.556 -0.046 0.000 0.274 19 H C -0.851 174.435 175.328 -0.071 0.000 0.999 19 H CA -0.383 55.630 56.048 -0.058 0.000 1.157 19 H CB -1.007 28.728 29.762 -0.045 0.000 1.407 19 H HN 0.157 7.613 8.280 -1.291 0.050 0.568 20 N N -1.314 117.289 118.700 -0.162 0.000 2.168 20 N HA 0.207 4.929 4.740 -0.030 0.000 0.216 20 N C 0.243 175.698 175.510 -0.091 0.000 1.259 20 N CA 0.209 53.177 53.050 -0.138 0.000 0.902 20 N CB 2.232 40.495 38.487 -0.372 0.000 1.079 20 N HN -0.607 7.394 8.380 -0.315 0.190 0.507 21 R N -1.723 118.712 120.500 -0.109 0.000 2.154 21 R HA -0.317 3.985 4.340 -0.064 0.000 0.248 21 R C -0.132 176.149 176.300 -0.032 0.000 1.155 21 R CA 2.624 58.683 56.100 -0.068 0.000 0.979 21 R CB 0.101 30.358 30.300 -0.072 0.000 0.869 21 R HN -0.700 7.478 8.270 -0.153 0.000 0.452 22 K N -4.847 115.533 120.400 -0.033 0.000 2.295 22 K HA 0.331 4.739 4.320 -0.034 -0.109 0.239 22 K C -0.838 175.755 176.600 -0.011 0.000 0.991 22 K CA -1.754 54.509 56.287 -0.040 0.000 0.845 22 K CB 3.100 35.551 32.500 -0.082 0.000 1.197 22 K HN -0.735 7.460 8.250 -0.038 0.032 0.441 23 C N -0.832 118.445 119.300 -0.038 0.000 2.832 23 C HA -0.074 4.580 4.460 0.105 -0.131 0.299 23 C C 2.078 177.086 174.990 0.030 0.000 1.440 23 C CA 1.297 60.325 59.018 0.016 0.000 2.191 23 C CB 0.387 28.099 27.740 -0.046 0.000 2.243 23 C HN 0.118 8.186 8.230 -0.082 0.113 0.720 24 F N 0.097 120.014 119.950 -0.054 0.000 2.582 24 F HA -0.020 4.480 4.527 -0.046 0.000 0.290 24 F C -0.716 175.013 175.800 -0.119 0.000 1.115 24 F CA 2.135 60.109 58.000 -0.044 0.000 1.445 24 F CB 1.542 40.566 39.000 0.040 0.000 1.126 24 F HN 0.541 8.977 8.300 0.227 0.000 0.574 25 D N -1.698 118.660 120.400 -0.070 0.000 3.032 25 D HA 0.112 4.588 4.640 -0.273 0.000 0.280 25 D C 1.153 177.177 176.300 -0.459 0.000 1.381 25 D CA 1.452 55.333 54.000 -0.198 0.000 1.068 25 D CB 1.225 42.018 40.800 -0.012 0.000 1.148 25 D HN -0.642 7.739 8.370 0.017 0.000 0.401 26 C N -1.337 117.727 119.300 -0.394 0.000 2.511 26 C HA -0.030 4.014 4.460 -0.692 0.000 0.277 26 C C -0.236 174.077 174.990 -1.129 0.000 1.451 26 C CA -0.193 58.442 59.018 -0.638 0.000 1.735 26 C CB -0.523 27.101 27.740 -0.194 0.000 1.704 26 C HN -0.263 7.843 8.230 -0.206 0.000 0.571 27 D N -1.810 118.119 120.400 -0.784 0.000 2.792 27 D HA -0.462 4.138 4.640 -0.365 -0.178 0.231 27 D C -1.199 174.893 176.300 -0.347 0.000 1.160 27 D CA 1.435 55.086 54.000 -0.581 0.000 0.697 27 D CB -1.052 39.296 40.800 -0.753 0.000 1.070 27 D HN -0.119 7.906 8.370 -0.561 0.009 0.426 28 Q N -1.802 117.854 119.800 -0.239 0.000 2.297 28 Q HA -0.186 4.107 4.340 -0.077 0.000 0.267 28 Q C 0.031 176.001 176.000 -0.050 0.000 1.006 28 Q CA 0.387 56.131 55.803 -0.099 0.000 0.896 28 Q CB 0.633 29.340 28.738 -0.052 0.000 1.186 28 Q HN -0.839 7.248 8.270 -0.253 0.031 0.392 29 R N 5.205 125.688 120.500 -0.028 0.000 2.605 29 R HA -0.081 4.452 4.340 -0.021 -0.205 0.271 29 R C -0.449 175.854 176.300 0.005 0.000 1.418 29 R CA 0.028 56.120 56.100 -0.014 0.000 1.102 29 R CB -1.779 28.516 30.300 -0.009 0.000 1.131 29 R HN 0.317 8.575 8.270 -0.021 0.000 0.554 30 G N 3.149 111.960 108.800 0.018 0.000 2.599 30 G HA2 -0.149 3.834 3.960 0.037 0.000 0.235 30 G HA3 -0.149 3.832 3.960 0.034 0.000 0.235 30 G C -2.847 172.093 174.900 0.068 0.000 3.235 30 G CA -0.544 44.579 45.100 0.038 0.000 0.824 30 G HN -0.107 8.193 8.290 0.016 0.000 0.510 31 P HA -0.013 4.490 4.420 0.138 0.000 0.271 31 P C -1.244 176.152 177.300 0.160 0.000 1.216 31 P CA -0.390 62.800 63.100 0.150 0.000 0.771 31 P CB 0.774 32.606 31.700 0.220 0.000 0.864 32 T N 1.216 115.889 114.554 0.199 0.000 3.231 32 T HA 0.173 4.576 4.350 0.089 0.000 0.292 32 T C -1.537 173.250 174.700 0.145 0.000 1.001 32 T CA -0.161 62.042 62.100 0.172 0.000 0.920 32 T CB 0.990 69.981 68.868 0.205 0.000 1.140 32 T HN -0.018 8.365 8.240 0.238 0.000 0.525 33 Y N -0.782 119.517 120.300 -0.001 0.000 2.625 33 Y HA 0.238 4.916 4.550 -0.003 -0.130 0.338 33 Y C -1.859 173.940 175.900 -0.169 0.000 1.123 33 Y CA -0.910 57.169 58.100 -0.035 0.000 1.046 33 Y CB 4.856 43.315 38.460 -0.002 0.000 1.299 33 Y HN 0.222 8.582 8.280 0.233 0.060 0.464 34 V N -3.436 116.439 119.914 -0.065 0.000 2.733 34 V HA 0.442 4.507 4.120 -0.330 -0.142 0.306 34 V C -1.786 174.264 176.094 -0.073 0.000 1.084 34 V CA -2.105 60.011 62.300 -0.307 0.000 0.905 34 V CB 3.015 34.352 31.823 -0.809 0.000 1.010 34 V HN 0.208 8.443 8.190 0.074 0.000 0.424 35 N N 6.520 125.182 118.700 -0.063 0.000 2.411 35 N HA 0.267 5.207 4.740 0.025 -0.184 0.259 35 N C 0.161 175.690 175.510 0.032 0.000 1.103 35 N CA -0.729 52.313 53.050 -0.013 0.000 0.954 35 N CB 1.344 39.791 38.487 -0.066 0.000 1.085 35 N HN 0.388 8.600 8.380 -0.097 0.110 0.485 36 M N 5.856 125.487 119.600 0.052 0.000 2.394 36 M HA -0.077 4.527 4.480 0.207 0.000 0.264 36 M C 1.521 177.835 176.300 0.023 0.000 1.073 36 M CA 1.843 57.181 55.300 0.065 0.000 1.111 36 M CB -0.215 32.368 32.600 -0.028 0.000 1.401 36 M HN 0.971 9.180 8.290 0.039 0.105 0.448 37 T N -0.145 114.379 114.554 -0.050 0.000 2.755 37 T HA -0.149 4.132 4.350 -0.114 0.000 0.251 37 T C 1.675 176.339 174.700 -0.060 0.000 1.044 37 T CA 3.148 65.170 62.100 -0.131 0.000 1.154 37 T CB 0.692 69.338 68.868 -0.370 0.000 0.866 37 T HN 0.217 8.675 8.240 -0.061 -0.254 0.416 38 V N -1.671 118.157 119.914 -0.144 0.000 2.667 38 V HA -0.211 3.932 4.120 0.039 0.000 0.252 38 V C 0.559 176.595 176.094 -0.097 0.000 1.065 38 V CA 1.294 63.534 62.300 -0.100 0.000 1.083 38 V CB 0.597 32.232 31.823 -0.314 0.000 0.692 38 V HN -0.438 7.940 8.190 -0.195 -0.305 0.468 39 G N -1.840 106.922 108.800 -0.064 0.000 2.182 39 G HA2 -0.402 3.683 3.960 0.053 0.000 0.248 39 G HA3 -0.402 3.246 3.960 -0.520 0.000 0.248 39 G C -1.459 173.410 174.900 -0.052 0.000 1.042 39 G CA 0.246 45.258 45.100 -0.145 0.000 0.775 39 G HN -0.064 8.102 8.290 0.001 0.124 0.501 40 S N -2.556 113.108 115.700 -0.060 0.000 2.798 40 S HA 0.550 5.231 4.470 0.186 -0.100 0.312 40 S C -1.510 173.219 174.600 0.215 0.000 1.122 40 S CA -2.084 56.133 58.200 0.029 0.000 0.949 40 S CB 3.200 66.127 63.200 -0.454 0.000 1.235 40 S HN -0.892 7.351 8.310 -0.111 0.000 0.552 41 F N 0.614 120.555 119.950 -0.016 0.000 2.325 41 F HA 0.399 5.049 4.527 0.019 -0.111 0.369 41 F C -0.671 175.178 175.800 0.082 0.000 1.095 41 F CA -1.127 56.893 58.000 0.033 0.000 1.082 41 F CB 0.500 39.521 39.000 0.035 0.000 1.289 41 F HN -0.242 8.557 8.300 0.437 -0.237 0.462 42 V N -3.335 116.681 119.914 0.170 0.000 3.345 42 V HA 0.904 5.128 4.120 0.174 0.000 0.308 42 V C -1.283 174.917 176.094 0.177 0.000 1.168 42 V CA -3.270 59.124 62.300 0.157 0.000 1.024 42 V CB 3.144 35.024 31.823 0.095 0.000 1.211 42 V HN -0.257 7.906 8.190 0.085 0.078 0.461 43 C N -3.900 115.457 119.300 0.095 0.000 2.710 43 C HA 0.427 5.123 4.460 0.256 -0.083 0.367 43 C C 0.785 175.662 174.990 -0.188 0.000 1.315 43 C CA -2.531 56.544 59.018 0.095 0.000 1.764 43 C CB 1.960 29.730 27.740 0.051 0.000 2.182 43 C HN -0.003 8.252 8.230 0.042 0.000 0.491 44 T N 0.893 115.329 114.554 -0.197 0.000 2.788 44 T HA -0.389 2.971 4.350 -1.649 0.000 0.268 44 T C 1.884 176.360 174.700 -0.374 0.000 1.044 44 T CA 4.161 65.918 62.100 -0.572 0.000 1.139 44 T CB -0.199 68.619 68.868 -0.084 0.000 0.867 44 T HN 0.502 8.785 8.240 0.070 0.000 0.454 45 S N 1.974 117.570 115.700 -0.175 0.000 2.343 45 S HA -0.231 4.178 4.470 -0.101 0.000 0.219 45 S C 2.221 176.749 174.600 -0.120 0.000 1.033 45 S CA 3.976 62.109 58.200 -0.111 0.000 1.014 45 S CB -0.260 62.910 63.200 -0.050 0.000 0.915 45 S HN -0.221 8.011 8.310 -0.113 0.010 0.435 46 C N 1.224 120.462 119.300 -0.104 0.000 2.436 46 C HA -0.203 4.234 4.460 -0.039 0.000 0.277 46 C C 2.301 177.223 174.990 -0.114 0.000 1.241 46 C CA 2.726 61.703 59.018 -0.068 0.000 1.721 46 C CB -1.585 26.145 27.740 -0.015 0.000 2.043 46 C HN -0.540 7.635 8.230 -0.091 0.000 0.472 47 S N 0.603 116.174 115.700 -0.215 0.000 2.393 47 S HA -0.460 3.939 4.470 -0.119 0.000 0.234 47 S C 2.197 176.688 174.600 -0.183 0.000 1.064 47 S CA 3.741 61.788 58.200 -0.254 0.000 1.088 47 S CB -0.964 61.811 63.200 -0.709 0.000 0.939 47 S HN 0.526 8.580 8.310 -0.254 0.104 0.448 48 G N -1.058 107.620 108.800 -0.203 0.000 2.403 48 G HA2 -0.171 3.730 3.960 -0.098 0.000 0.216 48 G HA3 -0.171 3.720 3.960 -0.115 0.000 0.216 48 G C 1.053 175.909 174.900 -0.073 0.000 1.154 48 G CA 1.471 46.500 45.100 -0.118 0.000 0.784 48 G HN -0.468 7.657 8.290 -0.264 0.006 0.538 49 S N 2.991 118.651 115.700 -0.067 0.000 2.343 49 S HA -0.282 4.170 4.470 -0.029 0.000 0.219 49 S C 2.450 177.022 174.600 -0.047 0.000 1.033 49 S CA 3.395 61.572 58.200 -0.037 0.000 1.014 49 S CB -0.331 62.859 63.200 -0.016 0.000 0.915 49 S HN -0.386 7.772 8.310 -0.083 0.102 0.435 50 L N 0.862 122.046 121.223 -0.066 0.000 2.034 50 L HA -0.498 3.743 4.340 -0.165 0.000 0.217 50 L C 2.136 178.930 176.870 -0.126 0.000 1.077 50 L CA 3.605 58.361 54.840 -0.139 0.000 0.769 50 L CB -0.503 41.464 42.059 -0.153 0.000 0.890 50 L HN 0.162 8.358 8.230 -0.057 0.000 0.435 51 R N -2.379 118.084 120.500 -0.062 0.000 2.096 51 R HA -0.393 3.941 4.340 -0.010 0.000 0.240 51 R C 2.931 179.216 176.300 -0.026 0.000 1.139 51 R CA 3.045 59.128 56.100 -0.029 0.000 0.952 51 R CB -0.635 29.654 30.300 -0.018 0.000 0.854 51 R HN -0.668 7.566 8.270 -0.058 0.001 0.436 52 G N -2.280 106.503 108.800 -0.029 0.000 2.475 52 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.220 52 G HA3 -0.260 3.709 3.960 -0.014 -0.017 0.220 52 G C 0.231 175.122 174.900 -0.014 0.000 1.125 52 G CA 0.828 45.918 45.100 -0.017 0.000 0.755 52 G HN -0.207 7.964 8.290 -0.035 0.098 0.565 53 L N -0.145 121.058 121.223 -0.034 0.000 2.461 53 L HA -0.211 4.125 4.340 -0.006 0.000 0.259 53 L C -1.015 175.857 176.870 0.003 0.000 1.248 53 L CA 0.680 55.505 54.840 -0.026 0.000 0.823 53 L CB 0.300 42.306 42.059 -0.089 0.000 1.111 53 L HN -0.566 7.489 8.230 -0.058 0.140 0.516 54 N N -1.492 117.224 118.700 0.026 0.000 2.454 54 N HA 0.285 5.136 4.740 0.042 -0.086 0.291 54 N C -2.436 173.111 175.510 0.061 0.000 1.079 54 N CA -2.535 50.539 53.050 0.040 0.000 0.893 54 N CB 2.209 40.712 38.487 0.028 0.000 1.512 54 N HN -0.352 8.255 8.380 0.029 -0.210 0.497 55 P HA 0.286 4.733 4.420 0.044 0.000 0.272 55 P C -2.518 174.847 177.300 0.108 0.000 1.223 55 P CA -1.521 61.619 63.100 0.066 0.000 0.784 55 P CB -0.350 31.378 31.700 0.046 0.000 0.923 56 P HA -0.070 4.553 4.420 0.046 -0.176 0.270 56 P C -0.485 176.890 177.300 0.126 0.000 1.242 56 P CA -0.173 62.969 63.100 0.070 0.000 0.768 56 P CB 0.220 31.938 31.700 0.030 0.000 0.820 57 H N 3.121 122.147 119.070 -0.074 0.000 2.503 57 H HA -0.229 4.265 4.556 -0.104 0.000 0.375 57 H C 0.303 175.590 175.328 -0.068 0.000 1.801 57 H CA 0.541 56.529 56.048 -0.101 0.000 1.450 57 H CB 0.941 30.601 29.762 -0.170 0.000 1.601 57 H HN -0.089 8.287 8.280 0.161 0.000 0.581 58 R N 0.336 120.866 120.500 0.050 0.000 2.409 58 R HA 0.238 4.595 4.340 0.029 0.000 0.313 58 R C -1.797 174.532 176.300 0.048 0.000 0.953 58 R CA -0.841 55.272 56.100 0.022 0.000 0.849 58 R CB 1.112 31.397 30.300 -0.025 0.000 1.171 58 R HN -0.012 8.263 8.270 0.009 0.000 0.458 59 V N -0.201 119.759 119.914 0.078 0.000 2.769 59 V HA 0.830 5.206 4.120 0.126 -0.179 0.312 59 V C -0.426 175.783 176.094 0.192 0.000 1.061 59 V CA -3.228 59.159 62.300 0.144 0.000 0.931 59 V CB 2.273 34.189 31.823 0.155 0.000 1.010 59 V HN 0.316 8.547 8.190 0.068 0.000 0.433 60 K N 3.616 124.155 120.400 0.231 0.000 2.553 60 K HA 0.243 4.604 4.320 0.068 0.000 0.250 60 K C -1.007 175.564 176.600 -0.049 0.000 0.953 60 K CA -1.201 55.151 56.287 0.108 0.000 0.800 60 K CB 3.913 36.428 32.500 0.024 0.000 1.243 60 K HN 0.051 8.446 8.250 0.242 0.000 0.435 61 S N 3.572 118.935 115.700 -0.561 0.000 2.560 61 S HA -0.203 3.248 4.470 -1.981 -0.170 0.276 61 S C 0.537 175.002 174.600 -0.226 0.000 1.350 61 S CA 1.647 59.236 58.200 -1.018 0.000 1.024 61 S CB 0.514 63.216 63.200 -0.829 0.000 0.864 61 S HN 0.450 8.526 8.310 -0.390 0.000 0.536 62 I N 1.670 122.121 120.570 -0.199 0.000 2.731 62 I HA -0.114 4.197 4.170 0.235 0.000 0.260 62 I C 0.354 176.505 176.117 0.057 0.000 1.138 62 I CA 2.664 63.980 61.300 0.027 0.000 1.461 62 I CB 0.608 38.578 38.000 -0.050 0.000 1.128 62 I HN -0.081 7.914 8.210 -0.358 0.000 0.438 63 S N -2.833 112.849 115.700 -0.031 0.000 2.499 63 S HA -0.027 4.453 4.470 0.016 0.000 0.225 63 S C 0.805 175.379 174.600 -0.043 0.000 1.050 63 S CA 1.914 60.106 58.200 -0.014 0.000 0.928 63 S CB 0.676 63.872 63.200 -0.007 0.000 0.803 63 S HN -0.441 7.813 8.310 -0.093 0.000 0.506 64 M N 1.351 120.894 119.600 -0.095 0.000 2.419 64 M HA -0.115 4.330 4.480 -0.060 0.000 0.264 64 M C -0.990 175.235 176.300 -0.125 0.000 1.082 64 M CA 1.218 56.460 55.300 -0.096 0.000 1.119 64 M CB 0.635 33.174 32.600 -0.102 0.000 1.398 64 M HN -0.480 7.724 8.290 -0.143 0.000 0.453 65 T N -2.105 112.348 114.554 -0.167 0.000 2.906 65 T HA 0.214 4.429 4.350 -0.226 0.000 0.295 65 T C -1.757 172.753 174.700 -0.317 0.000 1.061 65 T CA -1.548 60.389 62.100 -0.272 0.000 1.000 65 T CB 2.790 71.420 68.868 -0.397 0.000 1.103 65 T HN -0.587 7.529 8.240 -0.144 0.037 0.486 66 T N 1.827 116.137 114.554 -0.407 0.000 2.884 66 T HA 0.169 4.497 4.350 -0.036 0.000 0.277 66 T C -2.039 172.255 174.700 -0.677 0.000 0.976 66 T CA -0.596 61.333 62.100 -0.285 0.000 0.956 66 T CB 1.320 70.108 68.868 -0.133 0.000 1.113 66 T HN -0.029 7.984 8.240 -0.378 0.000 0.554 67 F N -4.099 115.829 119.950 -0.037 0.000 2.662 67 F HA 0.585 5.212 4.527 -0.035 -0.121 0.312 67 F C -0.761 175.033 175.800 -0.010 0.000 1.113 67 F CA -0.936 57.048 58.000 -0.027 0.000 0.951 67 F CB 4.202 43.187 39.000 -0.025 0.000 1.344 67 F HN 0.057 8.444 8.300 0.146 0.000 0.462 68 T N -0.502 114.165 114.554 0.189 0.000 2.949 68 T HA 0.314 4.718 4.350 0.091 0.000 0.287 68 T C 0.430 175.200 174.700 0.117 0.000 1.034 68 T CA -2.689 59.477 62.100 0.109 0.000 1.018 68 T CB 3.522 72.423 68.868 0.056 0.000 1.135 68 T HN -0.035 8.594 8.240 0.222 -0.255 0.532 69 Q N 4.069 123.919 119.800 0.083 0.000 1.985 69 Q HA -0.450 3.941 4.340 0.084 0.000 0.207 69 Q C 1.697 177.754 176.000 0.094 0.000 0.996 69 Q CA 4.664 60.515 55.803 0.080 0.000 0.851 69 Q CB -0.164 28.609 28.738 0.059 0.000 0.921 69 Q HN 0.609 8.919 8.270 0.066 0.000 0.418 70 Q N -2.450 117.397 119.800 0.078 0.000 2.242 70 Q HA -0.383 4.009 4.340 0.087 0.000 0.211 70 Q C 2.640 178.712 176.000 0.121 0.000 0.992 70 Q CA 2.798 58.650 55.803 0.082 0.000 0.889 70 Q CB -0.728 28.036 28.738 0.043 0.000 0.913 70 Q HN 0.147 8.454 8.270 0.061 0.000 0.422 71 E N -0.005 120.273 120.200 0.130 0.000 2.042 71 E HA -0.223 4.219 4.350 0.153 0.000 0.189 71 E C 2.112 178.855 176.600 0.238 0.000 0.974 71 E CA 2.262 58.772 56.400 0.183 0.000 0.806 71 E CB 0.375 30.202 29.700 0.213 0.000 0.769 71 E HN -0.714 7.569 8.360 0.116 0.146 0.451 72 I N 0.553 121.220 120.570 0.161 0.000 2.087 72 I HA -0.515 3.695 4.170 0.066 0.000 0.240 72 I C 2.246 178.447 176.117 0.141 0.000 1.054 72 I CA 3.407 64.775 61.300 0.114 0.000 1.311 72 I CB -1.097 36.956 38.000 0.088 0.000 1.024 72 I HN 0.473 8.670 8.210 0.155 0.107 0.402 73 E N -1.568 118.716 120.200 0.140 0.000 2.097 73 E HA -0.387 4.016 4.350 0.087 0.000 0.196 73 E C 2.600 179.300 176.600 0.167 0.000 1.000 73 E CA 2.905 59.380 56.400 0.125 0.000 0.804 73 E CB -0.333 29.434 29.700 0.111 0.000 0.740 73 E HN -0.168 8.270 8.360 0.130 0.000 0.454 74 F N 0.655 120.663 119.950 0.097 0.000 2.126 74 F HA -0.328 4.308 4.527 0.182 0.000 0.299 74 F C 1.152 177.090 175.800 0.231 0.000 1.096 74 F CA 3.221 61.316 58.000 0.159 0.000 1.255 74 F CB 0.099 39.167 39.000 0.112 0.000 0.997 74 F HN -0.833 7.594 8.300 0.356 0.087 0.479 75 L N -1.219 120.051 121.223 0.079 0.000 2.179 75 L HA -0.460 3.735 4.340 -0.241 0.000 0.208 75 L C 2.377 179.283 176.870 0.061 0.000 1.096 75 L CA 2.713 57.557 54.840 0.006 0.000 0.779 75 L CB -0.260 41.894 42.059 0.158 0.000 0.922 75 L HN 0.208 8.514 8.230 0.290 0.098 0.443 76 Q N -1.454 118.385 119.800 0.065 0.000 2.083 76 Q HA -0.383 3.984 4.340 0.045 0.000 0.198 76 Q C 2.200 178.187 176.000 -0.021 0.000 0.969 76 Q CA 2.872 58.697 55.803 0.036 0.000 0.838 76 Q CB 0.215 28.977 28.738 0.041 0.000 0.900 76 Q HN 0.356 8.489 8.270 0.088 0.190 0.436 77 K N -4.749 115.618 120.400 -0.055 0.000 2.362 77 K HA -0.249 4.002 4.320 -0.115 0.000 0.200 77 K C 1.026 177.456 176.600 -0.284 0.000 1.046 77 K CA 1.782 57.980 56.287 -0.150 0.000 0.952 77 K CB -0.089 32.318 32.500 -0.155 0.000 0.753 77 K HN 0.041 8.172 8.250 -0.020 0.107 0.466 78 H N -1.962 116.991 119.070 -0.195 0.000 2.356 78 H HA 0.131 4.597 4.556 -0.150 0.000 0.306 78 H C 0.023 175.286 175.328 -0.107 0.000 1.142 78 H CA 1.843 57.776 56.048 -0.191 0.000 1.673 78 H CB 2.106 31.654 29.762 -0.357 0.000 1.505 78 H HN -0.820 7.242 8.280 -0.067 0.178 0.638 79 G N -3.321 105.529 108.800 0.083 0.000 2.955 79 G HA2 -0.488 3.526 3.960 0.091 0.000 0.604 79 G HA3 -0.488 3.466 3.960 -0.010 0.000 0.604 79 G C -0.014 174.935 174.900 0.081 0.000 1.572 79 G CA 0.201 45.332 45.100 0.053 0.000 1.016 79 G HN -0.090 8.257 8.290 0.095 0.000 0.569 80 N N 1.449 120.221 118.700 0.119 0.000 2.453 80 N HA -0.275 4.660 4.740 0.325 0.000 0.183 80 N C 1.833 177.423 175.510 0.133 0.000 1.041 80 N CA 2.166 55.361 53.050 0.241 0.000 0.900 80 N CB -0.488 38.197 38.487 0.329 0.000 0.961 80 N HN 0.186 8.615 8.380 0.082 0.000 0.443 81 E N 1.000 121.137 120.200 -0.105 0.000 2.026 81 E HA -0.341 3.836 4.350 -0.288 0.000 0.206 81 E C 1.581 178.133 176.600 -0.081 0.000 1.028 81 E CA 2.806 59.032 56.400 -0.291 0.000 0.845 81 E CB -0.578 28.747 29.700 -0.625 0.000 0.772 81 E HN 0.006 8.226 8.360 -0.143 0.054 0.462 82 V N -4.227 115.659 119.914 -0.046 0.000 2.426 82 V HA -0.094 4.024 4.120 -0.002 0.000 0.242 82 V C 1.775 177.938 176.094 0.114 0.000 1.036 82 V CA 3.598 65.903 62.300 0.009 0.000 1.044 82 V CB -0.038 31.765 31.823 -0.032 0.000 0.688 82 V HN -0.806 7.337 8.190 -0.078 0.000 0.462 83 C N 0.997 120.409 119.300 0.186 0.000 2.303 83 C HA -0.558 4.075 4.460 0.288 0.000 0.273 83 C C 1.861 177.201 174.990 0.584 0.000 1.154 83 C CA 4.892 64.124 59.018 0.356 0.000 1.784 83 C CB -1.735 26.208 27.740 0.338 0.000 1.993 83 C HN -0.330 7.982 8.230 0.136 0.000 0.430 84 K N -1.139 119.660 120.400 0.664 0.000 2.015 84 K HA -0.522 4.400 4.320 1.003 0.000 0.220 84 K C 2.275 179.102 176.600 0.379 0.000 1.055 84 K CA 3.595 60.265 56.287 0.638 0.000 0.951 84 K CB -0.271 32.409 32.500 0.300 0.000 0.725 84 K HN -0.569 8.027 8.250 0.577 0.000 0.449 85 Q N -2.076 117.846 119.800 0.204 0.000 2.118 85 Q HA -0.313 4.086 4.340 0.098 0.000 0.211 85 Q C 3.150 179.234 176.000 0.141 0.000 0.998 85 Q CA 2.828 58.706 55.803 0.125 0.000 0.872 85 Q CB -0.079 28.698 28.738 0.065 0.000 0.925 85 Q HN -0.324 8.051 8.270 0.176 0.000 0.414 86 I N -1.714 118.923 120.570 0.112 0.000 2.423 86 I HA -0.303 3.851 4.170 -0.026 0.000 0.254 86 I C 1.047 177.160 176.117 -0.006 0.000 1.151 86 I CA 3.920 65.205 61.300 -0.024 0.000 1.421 86 I CB 0.270 38.173 38.000 -0.160 0.000 1.079 86 I HN 0.367 8.579 8.210 0.137 0.081 0.431 87 W N -4.086 117.406 121.300 0.321 0.000 3.077 87 W HA -0.059 4.937 4.660 0.478 -0.050 0.266 87 W C 0.361 177.087 176.519 0.345 0.000 1.300 87 W CA 1.007 58.595 57.345 0.405 0.000 1.586 87 W CB 1.152 30.912 29.460 0.499 0.000 1.103 87 W HN -0.188 8.105 8.180 0.458 0.162 0.652 88 L N -3.277 118.181 121.223 0.391 0.000 2.965 88 L HA 0.212 4.741 4.340 0.316 0.000 0.254 88 L C 0.613 177.644 176.870 0.269 0.000 1.220 88 L CA -0.804 54.189 54.840 0.255 0.000 1.023 88 L CB -1.213 40.849 42.059 0.005 0.000 1.355 88 L HN -0.444 7.802 8.230 0.334 0.184 0.545 89 G N -0.320 108.642 108.800 0.271 0.000 2.529 89 G HA2 -0.269 3.771 3.960 0.133 0.000 0.219 89 G HA3 -0.269 3.782 3.960 0.151 0.000 0.219 89 G C 0.743 175.779 174.900 0.226 0.000 1.177 89 G CA 2.120 47.334 45.100 0.190 0.000 0.773 89 G HN -0.508 7.883 8.290 0.300 0.079 0.573 90 L N -3.692 117.742 121.223 0.352 0.000 2.162 90 L HA -0.081 4.398 4.340 0.233 0.000 0.205 90 L C -0.208 176.909 176.870 0.413 0.000 1.086 90 L CA -0.181 54.881 54.840 0.371 0.000 0.778 90 L CB 0.442 42.744 42.059 0.405 0.000 0.928 90 L HN -0.679 7.820 8.230 0.448 0.000 0.446 91 F N -0.499 119.587 119.950 0.227 0.000 2.568 91 F HA -0.328 3.995 4.527 -0.340 0.000 0.394 91 F C -0.292 175.479 175.800 -0.048 0.000 1.032 91 F CA 1.740 59.599 58.000 -0.235 0.000 1.242 91 F CB 0.550 39.208 39.000 -0.570 0.000 0.966 91 F HN -0.648 8.002 8.300 0.584 0.000 0.560 92 D N 6.585 126.994 120.400 0.014 0.000 2.890 92 D HA 0.256 5.003 4.640 0.178 0.000 0.233 92 D C -0.103 176.229 176.300 0.053 0.000 1.306 92 D CA -0.903 53.155 54.000 0.096 0.000 0.929 92 D CB 3.379 44.212 40.800 0.056 0.000 1.512 92 D HN -0.261 7.857 8.370 -0.419 0.000 0.568 93 D N 4.589 125.075 120.400 0.142 0.000 2.218 93 D HA -0.445 4.367 4.640 0.180 -0.064 0.194 93 D C 0.481 176.806 176.300 0.041 0.000 1.007 93 D CA 3.340 57.407 54.000 0.113 0.000 0.879 93 D CB -0.293 40.559 40.800 0.086 0.000 0.918 93 D HN 0.503 8.974 8.370 0.169 0.000 0.449 94 R N -1.959 118.555 120.500 0.025 0.000 2.066 94 R HA -0.126 4.220 4.340 0.011 0.000 0.224 94 R C 1.656 177.948 176.300 -0.013 0.000 1.122 94 R CA 1.696 57.801 56.100 0.009 0.000 0.974 94 R CB 0.087 30.396 30.300 0.015 0.000 0.871 94 R HN 0.022 8.290 8.270 0.036 0.024 0.435 95 S N -2.163 113.522 115.700 -0.026 0.000 2.374 95 S HA -0.198 4.265 4.470 -0.012 0.000 0.227 95 S C 0.484 175.037 174.600 -0.079 0.000 1.037 95 S CA 2.003 60.180 58.200 -0.038 0.000 1.024 95 S CB 0.293 63.480 63.200 -0.023 0.000 0.861 95 S HN -0.147 8.091 8.310 -0.013 0.065 0.456 96 S N -0.977 114.613 115.700 -0.183 0.000 2.671 96 S HA 0.169 4.590 4.470 -0.081 0.000 0.277 96 S C -2.339 172.183 174.600 -0.130 0.000 1.165 96 S CA -1.008 57.071 58.200 -0.201 0.000 0.822 96 S CB 2.733 65.717 63.200 -0.360 0.000 1.150 96 S HN 0.097 8.165 8.310 -0.216 0.112 0.479 97 A N -0.172 122.646 122.820 -0.004 0.000 2.389 97 A HA 0.241 4.638 4.320 0.129 0.000 0.293 97 A C -1.364 176.361 177.584 0.236 0.000 1.186 97 A CA -1.549 50.552 52.037 0.107 0.000 0.828 97 A CB 1.663 20.697 19.000 0.055 0.000 1.369 97 A HN 0.033 8.189 8.150 0.010 0.000 0.446 98 I N 0.603 121.266 120.570 0.155 0.000 2.392 98 I HA 0.234 4.491 4.170 0.146 0.000 0.295 98 I C -0.945 175.132 176.117 -0.066 0.000 0.985 98 I CA -2.021 59.319 61.300 0.066 0.000 1.221 98 I CB -0.468 37.535 38.000 0.005 0.000 1.366 98 I HN 0.063 8.329 8.210 0.093 0.000 0.467 99 P HA 0.092 4.465 4.420 -0.078 0.000 0.296 99 P C -2.044 175.036 177.300 -0.366 0.000 1.295 99 P CA -0.621 62.396 63.100 -0.139 0.000 0.754 99 P CB 0.542 32.206 31.700 -0.060 0.000 1.311 100 D N -2.285 117.932 120.400 -0.306 0.000 2.277 100 D HA -0.055 4.105 4.640 -0.800 0.000 0.250 100 D C -0.975 175.150 176.300 -0.291 0.000 1.032 100 D CA -0.558 53.163 54.000 -0.465 0.000 0.947 100 D CB 0.853 41.514 40.800 -0.230 0.000 1.159 100 D HN -0.135 8.141 8.370 -0.157 0.000 0.460 101 F N -2.471 117.436 119.950 -0.072 0.000 2.963 101 F HA 0.234 4.714 4.527 -0.079 0.000 0.321 101 F C -0.310 175.465 175.800 -0.043 0.000 1.234 101 F CA -2.116 55.843 58.000 -0.068 0.000 1.296 101 F CB -1.485 37.471 39.000 -0.074 0.000 0.981 101 F HN -0.003 7.984 8.300 -0.521 0.000 0.507 102 R N -1.487 119.058 120.500 0.075 0.000 2.444 102 R HA 0.127 4.501 4.340 0.057 0.000 0.201 102 R C -0.109 176.209 176.300 0.030 0.000 0.861 102 R CA 0.212 56.337 56.100 0.042 0.000 1.034 102 R CB 2.198 32.501 30.300 0.006 0.000 1.347 102 R HN -0.515 7.891 8.270 0.031 -0.117 0.659 103 D N 0.978 121.392 120.400 0.024 0.000 2.193 103 D HA 0.468 5.119 4.640 0.019 0.000 0.244 103 D C -1.190 175.131 176.300 0.034 0.000 1.064 103 D CA -2.407 51.606 54.000 0.022 0.000 0.845 103 D CB 2.101 42.909 40.800 0.012 0.000 1.148 103 D HN -0.684 7.916 8.370 0.015 -0.221 0.464 104 P HA -0.144 4.297 4.420 0.036 0.000 0.217 104 P C 1.118 178.442 177.300 0.040 0.000 1.151 104 P CA 2.262 65.380 63.100 0.031 0.000 0.828 104 P CB 0.603 32.314 31.700 0.019 0.000 0.788 105 Q N -0.705 119.116 119.800 0.035 0.000 2.096 105 Q HA -0.381 3.984 4.340 0.041 0.000 0.204 105 Q C 2.009 178.045 176.000 0.061 0.000 0.982 105 Q CA 3.757 59.585 55.803 0.041 0.000 0.850 105 Q CB -0.692 28.065 28.738 0.031 0.000 0.901 105 Q HN 0.510 8.797 8.270 0.028 0.000 0.422 106 K N -1.684 118.751 120.400 0.059 0.000 2.001 106 K HA -0.217 4.319 4.320 0.089 -0.162 0.208 106 K C 2.457 179.127 176.600 0.117 0.000 1.048 106 K CA 3.128 59.461 56.287 0.077 0.000 0.932 106 K CB -0.519 32.006 32.500 0.041 0.000 0.715 106 K HN -0.020 8.249 8.250 0.044 0.008 0.437 107 V N -0.958 119.011 119.914 0.092 0.000 2.490 107 V HA -0.424 3.740 4.120 0.074 0.000 0.250 107 V C 1.904 178.087 176.094 0.148 0.000 1.061 107 V CA 3.620 65.980 62.300 0.100 0.000 1.064 107 V CB -0.904 30.963 31.823 0.072 0.000 0.670 107 V HN -0.548 7.685 8.190 0.072 0.000 0.461 108 K N 0.818 121.287 120.400 0.115 0.000 1.991 108 K HA -0.325 4.055 4.320 0.100 0.000 0.207 108 K C 1.393 178.068 176.600 0.125 0.000 1.045 108 K CA 3.785 60.133 56.287 0.102 0.000 0.937 108 K CB -0.021 32.517 32.500 0.063 0.000 0.720 108 K HN 0.409 8.590 8.250 0.091 0.124 0.438 109 E N -1.008 119.265 120.200 0.121 0.000 2.187 109 E HA -0.344 4.237 4.350 0.077 -0.185 0.199 109 E C 2.563 179.259 176.600 0.160 0.000 1.004 109 E CA 2.482 58.951 56.400 0.115 0.000 0.813 109 E CB -0.735 29.028 29.700 0.105 0.000 0.736 109 E HN -0.106 8.318 8.360 0.107 0.000 0.468 110 F N 1.168 121.161 119.950 0.072 0.000 2.118 110 F HA -0.140 4.489 4.527 0.170 0.000 0.293 110 F C 1.101 176.943 175.800 0.070 0.000 1.102 110 F CA 1.917 59.986 58.000 0.115 0.000 1.247 110 F CB 0.692 39.761 39.000 0.113 0.000 1.017 110 F HN -0.694 7.783 8.300 0.337 0.024 0.475 111 L N -1.339 120.123 121.223 0.399 0.000 2.081 111 L HA -0.609 3.789 4.340 0.096 0.000 0.212 111 L C 2.244 179.026 176.870 -0.146 0.000 1.080 111 L CA 3.180 58.084 54.840 0.107 0.000 0.754 111 L CB -0.522 41.629 42.059 0.152 0.000 0.893 111 L HN -0.022 8.354 8.230 0.426 0.109 0.433 112 Q N -0.885 118.906 119.800 -0.016 0.000 2.020 112 Q HA -0.349 4.212 4.340 0.022 -0.208 0.202 112 Q C 2.762 178.717 176.000 -0.075 0.000 0.982 112 Q CA 3.347 59.140 55.803 -0.017 0.000 0.838 112 Q CB -0.168 28.579 28.738 0.014 0.000 0.899 112 Q HN 0.047 8.331 8.270 0.055 0.019 0.423 113 E N -2.692 117.443 120.200 -0.108 0.000 2.396 113 E HA -0.305 3.950 4.350 -0.160 0.000 0.200 113 E C 1.632 178.129 176.600 -0.172 0.000 1.023 113 E CA 2.530 58.824 56.400 -0.177 0.000 0.857 113 E CB -1.023 28.542 29.700 -0.226 0.000 0.775 113 E HN 0.011 8.322 8.360 -0.081 0.000 0.525 114 K N -2.700 117.601 120.400 -0.165 0.000 2.276 114 K HA -0.034 4.429 4.320 0.238 0.000 0.198 114 K C 1.770 178.278 176.600 -0.152 0.000 1.052 114 K CA 2.182 58.394 56.287 -0.124 0.000 0.984 114 K CB 0.939 33.180 32.500 -0.431 0.000 0.836 114 K HN -0.366 7.522 8.250 -0.252 0.211 0.490 115 Y N -2.371 117.945 120.300 0.027 0.000 2.697 115 Y HA 0.047 4.600 4.550 0.005 0.000 0.268 115 Y C 1.877 177.792 175.900 0.025 0.000 1.092 115 Y CA 1.594 59.689 58.100 -0.008 0.000 1.304 115 Y CB -0.223 38.195 38.460 -0.071 0.000 1.446 115 Y HN -0.357 7.649 8.280 -0.273 0.111 0.491 116 E N -1.150 119.140 120.200 0.150 0.000 2.085 116 E HA -0.241 4.170 4.350 0.100 0.000 0.194 116 E C 1.590 178.220 176.600 0.050 0.000 0.994 116 E CA 2.205 58.655 56.400 0.084 0.000 0.801 116 E CB -0.374 29.353 29.700 0.046 0.000 0.743 116 E HN -0.121 8.245 8.360 0.128 0.071 0.453 117 K N -4.532 115.876 120.400 0.014 0.000 2.335 117 K HA 0.145 4.463 4.320 -0.004 0.000 0.195 117 K C 0.205 176.810 176.600 0.009 0.000 1.058 117 K CA -0.926 55.348 56.287 -0.020 0.000 0.988 117 K CB 1.220 33.661 32.500 -0.098 0.000 0.880 117 K HN -0.068 8.068 8.250 -0.003 0.112 0.513 118 K N -2.688 117.748 120.400 0.060 0.000 3.257 118 K HA -0.403 4.270 4.320 0.310 -0.167 0.270 118 K C 0.747 177.420 176.600 0.122 0.000 0.984 118 K CA 0.986 57.394 56.287 0.201 0.000 0.739 118 K CB -1.945 30.695 32.500 0.233 0.000 1.351 118 K HN -0.497 7.780 8.250 0.046 0.000 0.463 119 R N -0.180 120.220 120.500 -0.165 0.000 2.082 119 R HA -0.238 3.909 4.340 -0.322 0.000 0.228 119 R C 1.783 177.911 176.300 -0.286 0.000 1.140 119 R CA 3.565 59.376 56.100 -0.482 0.000 0.920 119 R CB 0.440 29.980 30.300 -1.266 0.000 0.828 119 R HN 0.320 8.342 8.270 -0.233 0.108 0.430 120 W N -2.197 119.219 121.300 0.192 0.000 3.043 120 W HA 0.020 4.779 4.660 0.165 0.000 0.435 120 W C -1.531 175.185 176.519 0.330 0.000 0.851 120 W CA -1.986 55.500 57.345 0.235 0.000 2.031 120 W CB -1.940 27.699 29.460 0.299 0.000 0.919 120 W HN -0.034 8.039 8.180 -0.179 0.000 0.796 121 Y N 1.976 122.452 120.300 0.294 0.000 2.556 121 Y HA 0.008 4.716 4.550 0.263 0.000 0.352 121 Y C -1.285 174.649 175.900 0.057 0.000 1.006 121 Y CA -1.185 57.043 58.100 0.214 0.000 1.277 121 Y CB -0.023 38.578 38.460 0.236 0.000 1.136 121 Y HN -0.515 7.874 8.280 0.381 0.119 0.523 122 V N 10.076 129.867 119.914 -0.205 0.000 2.385 122 V HA 0.354 4.198 4.120 -0.460 0.000 0.277 122 V C -2.645 173.238 176.094 -0.352 0.000 1.012 122 V CA -3.303 58.804 62.300 -0.320 0.000 0.832 122 V CB 2.903 34.673 31.823 -0.089 0.000 1.028 122 V HN 0.225 8.413 8.190 -0.003 0.000 0.436 123 P HA 0.339 4.610 4.420 -0.249 0.000 0.272 123 P C -0.842 176.356 177.300 -0.170 0.000 1.230 123 P CA -1.466 61.457 63.100 -0.295 0.000 0.788 123 P CB -0.339 31.196 31.700 -0.275 0.000 0.949 124 P HA -0.137 4.241 4.420 -0.071 0.000 0.217 124 P C 1.687 178.950 177.300 -0.063 0.000 1.151 124 P CA 2.602 65.657 63.100 -0.074 0.000 0.828 124 P CB 0.095 31.759 31.700 -0.059 0.000 0.788 125 E N -3.132 117.034 120.200 -0.057 0.000 2.197 125 E HA -0.355 3.976 4.350 -0.032 0.000 0.205 125 E C 1.180 177.752 176.600 -0.047 0.000 1.029 125 E CA 3.097 59.472 56.400 -0.042 0.000 0.828 125 E CB -0.955 28.726 29.700 -0.031 0.000 0.737 125 E HN 0.547 8.874 8.360 -0.056 0.000 0.464 126 Q N -2.802 116.958 119.800 -0.067 0.000 2.304 126 Q HA -0.036 4.276 4.340 -0.047 0.000 0.204 126 Q C 0.895 176.861 176.000 -0.057 0.000 0.936 126 Q CA 1.232 56.998 55.803 -0.062 0.000 0.878 126 Q CB 0.683 29.373 28.738 -0.081 0.000 0.983 126 Q HN -0.808 7.390 8.270 -0.089 0.019 0.516 127 A N 0.188 122.967 122.820 -0.068 0.000 1.909 127 A HA -0.286 4.006 4.320 -0.048 0.000 0.221 127 A C 0.571 178.133 177.584 -0.036 0.000 1.223 127 A CA 2.454 54.460 52.037 -0.052 0.000 0.658 127 A CB -0.230 18.738 19.000 -0.055 0.000 0.831 127 A HN -0.272 7.825 8.150 -0.089 0.000 0.462 128 K N -1.420 118.959 120.400 -0.036 0.000 2.098 128 K HA 0.081 4.387 4.320 -0.024 0.000 0.244 128 K C -1.276 175.309 176.600 -0.025 0.000 1.014 128 K CA -0.917 55.353 56.287 -0.028 0.000 0.917 128 K CB 1.267 33.750 32.500 -0.028 0.000 1.072 128 K HN -0.375 7.852 8.250 -0.042 -0.003 0.477 129 S N -0.408 115.281 115.700 -0.020 0.000 2.616 129 S HA 0.039 4.498 4.470 -0.018 0.000 0.277 129 S C -0.099 174.491 174.600 -0.016 0.000 1.234 129 S CA -0.618 57.572 58.200 -0.017 0.000 1.028 129 S CB 1.073 64.265 63.200 -0.013 0.000 0.988 129 S HN 0.030 8.329 8.310 -0.018 0.000 0.522 130 G N 1.620 110.412 108.800 -0.014 0.000 2.682 130 G HA2 0.237 4.190 3.960 -0.012 0.000 0.303 130 G HA3 0.237 4.190 3.960 -0.013 0.000 0.303 130 G C -2.552 172.342 174.900 -0.010 0.000 1.341 130 G CA 0.242 45.334 45.100 -0.012 0.000 0.784 130 G HN 0.060 8.342 8.290 -0.014 0.000 0.497 131 P HA -0.047 4.370 4.420 -0.006 0.000 0.234 131 P C -0.844 176.453 177.300 -0.006 0.000 1.167 131 P CA 0.629 63.725 63.100 -0.006 0.000 0.763 131 P CB 0.544 32.241 31.700 -0.005 0.000 0.835 132 S N -0.029 115.666 115.700 -0.007 0.000 2.774 132 S HA 0.172 4.639 4.470 -0.006 0.000 0.297 132 S C -0.923 173.671 174.600 -0.009 0.000 1.143 132 S CA -0.447 57.749 58.200 -0.007 0.000 1.090 132 S CB 0.384 63.580 63.200 -0.006 0.000 1.019 132 S HN -0.371 7.863 8.310 -0.008 0.071 0.482 133 S N 7.870 123.564 115.700 -0.009 0.000 2.695 133 S HA 0.199 4.661 4.470 -0.014 0.000 0.275 133 S C 0.906 175.499 174.600 -0.011 0.000 1.203 133 S CA -0.226 57.968 58.200 -0.011 0.000 1.061 133 S CB 0.038 63.231 63.200 -0.010 0.000 1.152 133 S HN 0.286 8.591 8.310 -0.008 0.000 0.495 134 G N 0.000 108.793 108.800 -0.012 0.000 5.446 134 G HA2 0.000 nan 3.960 nan 0.000 0.244 134 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 134 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 134 G HN 0.000 8.282 8.290 -0.013 0.000 0.925