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 1s05_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQDLVDKTQK LMKDNGRNMM VLGAIAKGEK PYDQAAVDAA LKQFDETAKD DATA SEQUENCE LPKLFPDSVK GLKPFDSKYS SSPKIWAERA KFDTEIADFA KAVDGAKGKI DATA SEQUENCE KDVDTLKAAM QPIGKACGNC HENFRDKEG 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 Q HA 0.000 4.330 4.340 -0.017 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 2 Q N 1.368 121.158 119.800 -0.018 0.000 2.047 2 Q HA -0.256 4.072 4.340 -0.020 0.000 0.211 2 Q C 0.092 176.081 176.000 -0.018 0.000 1.005 2 Q CA 2.100 57.892 55.803 -0.018 0.000 0.866 2 Q CB 0.079 28.808 28.738 -0.014 0.000 0.938 2 Q HN 0.171 8.432 8.270 -0.015 0.000 0.414 3 D N -1.590 118.800 120.400 -0.016 0.000 2.432 3 D HA 0.112 4.742 4.640 -0.016 0.000 0.265 3 D C -1.132 175.154 176.300 -0.023 0.000 1.160 3 D CA -0.009 53.981 54.000 -0.016 0.000 0.911 3 D CB -0.491 40.302 40.800 -0.012 0.000 1.052 3 D HN -0.174 8.187 8.370 -0.015 0.000 0.508 4 L N -1.852 119.353 121.223 -0.030 0.000 2.638 4 L HA 0.456 4.769 4.340 -0.045 0.000 0.195 4 L C 0.389 177.222 176.870 -0.061 0.000 1.065 4 L CA 0.930 55.743 54.840 -0.046 0.000 0.859 4 L CB 1.289 43.322 42.059 -0.044 0.000 1.269 4 L HN -0.277 7.935 8.230 -0.029 0.000 0.484 5 V N 0.987 120.872 119.914 -0.048 0.000 2.453 5 V HA -0.531 3.548 4.120 -0.069 0.000 0.252 5 V C 0.799 176.879 176.094 -0.024 0.000 1.068 5 V CA 3.886 66.162 62.300 -0.040 0.000 1.070 5 V CB -0.025 31.790 31.823 -0.013 0.000 0.664 5 V HN 0.363 8.530 8.190 -0.039 0.000 0.461 6 D N -1.360 119.031 120.400 -0.017 0.000 2.144 6 D HA -0.177 4.468 4.640 0.007 0.000 0.207 6 D C 1.361 177.651 176.300 -0.018 0.000 0.970 6 D CA 4.146 58.142 54.000 -0.006 0.000 0.853 6 D CB -0.760 40.040 40.800 -0.001 0.000 1.007 6 D HN 0.066 8.410 8.370 -0.018 0.014 0.469 7 K N -0.227 120.156 120.400 -0.028 0.000 2.144 7 K HA -0.290 4.018 4.320 -0.019 0.000 0.209 7 K C 2.283 178.856 176.600 -0.044 0.000 1.047 7 K CA 2.968 59.236 56.287 -0.031 0.000 0.927 7 K CB -0.623 31.856 32.500 -0.035 0.000 0.716 7 K HN -0.017 8.166 8.250 -0.028 0.051 0.454 8 T N 0.075 114.582 114.554 -0.078 0.000 2.809 8 T HA -0.214 4.076 4.350 -0.100 0.000 0.260 8 T C 1.333 176.005 174.700 -0.047 0.000 1.039 8 T CA 3.814 65.845 62.100 -0.115 0.000 1.141 8 T CB -0.161 68.545 68.868 -0.270 0.000 0.869 8 T HN 0.096 8.277 8.240 -0.086 0.007 0.437 9 Q N 1.335 121.121 119.800 -0.022 0.000 2.077 9 Q HA -0.393 3.969 4.340 0.037 0.000 0.206 9 Q C 2.464 178.480 176.000 0.026 0.000 0.989 9 Q CA 3.958 59.773 55.803 0.021 0.000 0.853 9 Q CB -0.039 28.718 28.738 0.033 0.000 0.907 9 Q HN -0.432 7.750 8.270 -0.031 0.069 0.418 10 K N -0.614 119.794 120.400 0.014 0.000 2.057 10 K HA -0.254 4.081 4.320 0.023 0.000 0.207 10 K C 2.421 179.034 176.600 0.022 0.000 1.049 10 K CA 2.990 59.288 56.287 0.017 0.000 0.931 10 K CB -0.934 31.571 32.500 0.008 0.000 0.714 10 K HN 0.526 8.668 8.250 0.004 0.110 0.440 11 L N -0.288 120.945 121.223 0.015 0.000 2.012 11 L HA -0.334 4.020 4.340 0.023 0.000 0.210 11 L C 2.399 179.300 176.870 0.053 0.000 1.073 11 L CA 3.355 58.210 54.840 0.026 0.000 0.748 11 L CB -0.134 41.933 42.059 0.013 0.000 0.891 11 L HN -0.596 7.552 8.230 0.001 0.083 0.431 12 M N -2.099 117.537 119.600 0.060 0.000 2.288 12 M HA -0.108 4.644 4.480 0.102 -0.211 0.266 12 M C 2.439 178.798 176.300 0.099 0.000 1.072 12 M CA 1.366 56.722 55.300 0.094 0.000 1.132 12 M CB 0.101 32.769 32.600 0.113 0.000 1.386 12 M HN 0.338 8.546 8.290 0.043 0.108 0.432 13 K N -0.292 120.152 120.400 0.073 0.000 2.217 13 K HA -0.289 4.077 4.320 0.077 0.000 0.202 13 K C 1.954 178.593 176.600 0.065 0.000 1.051 13 K CA 3.058 59.385 56.287 0.067 0.000 0.952 13 K CB -0.345 32.184 32.500 0.048 0.000 0.736 13 K HN 0.556 8.631 8.250 0.058 0.209 0.453 14 D N -0.306 120.127 120.400 0.055 0.000 2.178 14 D HA -0.154 4.502 4.640 0.027 0.000 0.202 14 D C 1.541 177.874 176.300 0.054 0.000 0.974 14 D CA 3.148 57.170 54.000 0.037 0.000 0.841 14 D CB -0.570 40.240 40.800 0.017 0.000 0.953 14 D HN 0.277 8.455 8.370 0.052 0.224 0.478 15 N N -0.485 118.282 118.700 0.111 0.000 2.091 15 N HA -0.361 4.496 4.740 0.196 0.000 0.193 15 N C 2.163 177.802 175.510 0.215 0.000 1.021 15 N CA 3.178 56.354 53.050 0.210 0.000 0.862 15 N CB -0.095 38.554 38.487 0.269 0.000 1.018 15 N HN -0.514 7.802 8.380 0.114 0.132 0.429 16 G N -1.897 106.995 108.800 0.154 0.000 2.453 16 G HA2 -0.059 4.003 3.960 0.170 0.000 0.215 16 G HA3 -0.059 3.969 3.960 0.114 0.000 0.215 16 G C 0.614 175.568 174.900 0.091 0.000 1.147 16 G CA 0.940 46.121 45.100 0.134 0.000 0.802 16 G HN -0.446 7.824 8.290 0.130 0.098 0.535 17 R N 1.168 121.704 120.500 0.060 0.000 2.092 17 R HA -0.361 4.000 4.340 0.035 0.000 0.231 17 R C 1.814 178.122 176.300 0.013 0.000 1.119 17 R CA 3.210 59.328 56.100 0.031 0.000 0.970 17 R CB -0.108 30.201 30.300 0.016 0.000 0.864 17 R HN -0.526 7.670 8.270 0.062 0.110 0.440 18 N N -2.757 115.936 118.700 -0.011 0.000 2.333 18 N HA -0.152 4.550 4.740 -0.065 0.000 0.178 18 N C 1.510 177.020 175.510 -0.000 0.000 1.018 18 N CA 2.240 55.246 53.050 -0.074 0.000 0.882 18 N CB -0.021 38.316 38.487 -0.252 0.000 0.984 18 N HN 0.149 8.422 8.380 -0.002 0.106 0.434 19 M N 0.395 120.058 119.600 0.104 0.000 2.557 19 M HA -0.228 4.409 4.480 0.262 0.000 0.259 19 M C 0.967 177.344 176.300 0.128 0.000 1.086 19 M CA 1.490 56.912 55.300 0.203 0.000 1.096 19 M CB -0.151 32.616 32.600 0.279 0.000 1.424 19 M HN -0.591 7.681 8.290 0.117 0.088 0.488 20 M N 0.799 120.450 119.600 0.084 0.000 2.308 20 M HA -0.533 3.988 4.480 0.067 0.000 0.257 20 M C 1.374 177.714 176.300 0.066 0.000 1.070 20 M CA 4.542 59.881 55.300 0.064 0.000 1.080 20 M CB -0.499 32.126 32.600 0.040 0.000 1.274 20 M HN -0.399 7.755 8.290 0.068 0.177 0.434 21 V N -2.320 117.631 119.914 0.060 0.000 2.295 21 V HA -0.457 3.697 4.120 0.056 0.000 0.246 21 V C 1.621 177.774 176.094 0.098 0.000 1.049 21 V CA 3.610 65.948 62.300 0.064 0.000 1.024 21 V CB -0.547 31.301 31.823 0.042 0.000 0.648 21 V HN -0.229 7.990 8.190 0.048 0.000 0.447 22 L N -1.152 120.144 121.223 0.123 0.000 2.189 22 L HA -0.300 4.139 4.340 0.166 0.000 0.214 22 L C 2.163 179.104 176.870 0.118 0.000 1.097 22 L CA 2.720 57.650 54.840 0.150 0.000 0.764 22 L CB -1.058 41.124 42.059 0.204 0.000 0.900 22 L HN -0.350 7.904 8.230 0.120 0.047 0.436 23 G N -1.484 107.378 108.800 0.103 0.000 2.456 23 G HA2 -0.320 3.687 3.960 0.078 0.000 0.213 23 G HA3 -0.320 3.687 3.960 0.078 0.000 0.213 23 G C 0.268 175.209 174.900 0.068 0.000 1.215 23 G CA 1.376 46.525 45.100 0.081 0.000 0.805 23 G HN 0.561 8.667 8.290 0.104 0.245 0.537 24 A N 2.940 125.799 122.820 0.066 0.000 1.896 24 A HA -0.412 3.937 4.320 0.048 0.000 0.220 24 A C 2.019 179.641 177.584 0.063 0.000 1.206 24 A CA 3.211 55.282 52.037 0.058 0.000 0.647 24 A CB -0.776 18.257 19.000 0.054 0.000 0.828 24 A HN -0.081 8.110 8.150 0.067 0.000 0.455 25 I N -4.590 116.032 120.570 0.087 0.000 2.163 25 I HA -0.332 4.048 4.170 0.092 -0.155 0.243 25 I C 1.901 178.052 176.117 0.055 0.000 1.085 25 I CA 2.891 64.249 61.300 0.097 0.000 1.347 25 I CB -0.612 37.495 38.000 0.178 0.000 1.044 25 I HN -0.107 8.163 8.210 0.100 0.000 0.408 26 A N 0.112 122.965 122.820 0.054 0.000 1.892 26 A HA -0.322 4.008 4.320 0.016 0.000 0.218 26 A C 1.890 179.489 177.584 0.026 0.000 1.188 26 A CA 2.679 54.736 52.037 0.033 0.000 0.631 26 A CB -0.534 18.491 19.000 0.042 0.000 0.822 26 A HN -0.437 7.684 8.150 0.072 0.072 0.447 27 K N -2.731 117.689 120.400 0.033 0.000 2.031 27 K HA -0.094 4.239 4.320 0.022 0.000 0.205 27 K C 0.739 177.353 176.600 0.023 0.000 1.049 27 K CA 0.981 57.284 56.287 0.027 0.000 0.939 27 K CB 0.729 33.247 32.500 0.030 0.000 0.717 27 K HN 0.443 8.526 8.250 0.043 0.193 0.438 28 G N -2.521 106.297 108.800 0.029 0.000 2.398 28 G HA2 -0.152 3.890 3.960 0.026 0.000 0.221 28 G HA3 -0.152 3.820 3.960 0.020 0.000 0.221 28 G C -1.535 173.384 174.900 0.033 0.000 1.112 28 G CA -0.433 44.683 45.100 0.027 0.000 0.823 28 G HN 0.205 8.331 8.290 0.038 0.187 0.487 29 E N 1.079 121.305 120.200 0.043 0.000 2.227 29 E HA 0.328 4.700 4.350 0.036 0.000 0.268 29 E C -0.696 175.937 176.600 0.056 0.000 0.907 29 E CA -1.371 55.055 56.400 0.043 0.000 0.786 29 E CB 2.929 32.652 29.700 0.039 0.000 1.191 29 E HN 0.213 8.468 8.360 0.050 0.135 0.411 30 K N -0.393 120.035 120.400 0.047 0.000 7.163 30 K HA -0.208 4.135 4.320 0.038 0.000 0.574 30 K C -2.016 174.629 176.600 0.076 0.000 2.584 30 K CA 0.633 56.950 56.287 0.050 0.000 2.032 30 K CB -1.815 30.710 32.500 0.043 0.000 2.177 30 K HN 0.425 8.698 8.250 0.037 0.000 0.203 31 P HA -0.002 4.479 4.420 0.102 0.000 0.237 31 P C -1.672 175.737 177.300 0.180 0.000 1.723 31 P CA -0.906 62.253 63.100 0.099 0.000 0.882 31 P CB -1.894 29.846 31.700 0.066 0.000 1.810 32 Y N -0.086 120.221 120.300 0.011 0.000 2.503 32 Y HA -0.495 4.064 4.550 0.015 0.000 0.147 32 Y C -1.532 174.374 175.900 0.011 0.000 1.697 32 Y CA 0.971 59.079 58.100 0.013 0.000 1.422 32 Y CB -0.038 38.429 38.460 0.011 0.000 2.066 32 Y HN -0.155 8.143 8.280 0.198 0.101 0.254 33 D N -0.633 119.292 120.400 -0.791 0.000 2.954 33 D HA -0.073 4.328 4.640 -0.397 0.000 0.266 33 D C 0.573 176.299 176.300 -0.956 0.000 1.277 33 D CA 0.972 54.594 54.000 -0.628 0.000 1.130 33 D CB 1.293 41.915 40.800 -0.298 0.000 1.440 33 D HN -0.011 7.683 8.370 -1.127 0.000 0.427 34 Q N -3.604 115.545 119.800 -1.085 0.000 5.469 34 Q HA -0.379 3.820 4.340 -0.235 0.000 0.276 34 Q C -0.195 175.691 176.000 -0.191 0.000 2.266 34 Q CA 2.487 57.957 55.803 -0.555 0.000 0.397 34 Q CB -1.572 26.906 28.738 -0.434 0.000 0.208 34 Q HN 0.291 8.048 8.270 -0.855 0.000 0.671 35 A N -0.394 122.308 122.820 -0.197 0.000 2.014 35 A HA -0.222 4.056 4.320 -0.069 0.000 0.218 35 A C 1.007 178.541 177.584 -0.084 0.000 1.163 35 A CA 2.752 54.727 52.037 -0.104 0.000 0.652 35 A CB -0.412 18.532 19.000 -0.093 0.000 0.808 35 A HN -0.259 7.656 8.150 -0.262 0.077 0.449 36 A N -2.111 120.644 122.820 -0.107 0.000 1.968 36 A HA -0.170 4.115 4.320 -0.059 0.000 0.217 36 A C 1.626 179.187 177.584 -0.038 0.000 1.169 36 A CA 2.470 54.465 52.037 -0.069 0.000 0.638 36 A CB -0.737 18.221 19.000 -0.071 0.000 0.812 36 A HN 0.139 8.174 8.150 -0.165 0.016 0.446 37 V N -0.280 119.623 119.914 -0.019 0.000 2.535 37 V HA -0.352 3.796 4.120 0.048 0.000 0.246 37 V C 1.360 177.476 176.094 0.036 0.000 1.045 37 V CA 2.044 64.373 62.300 0.049 0.000 1.058 37 V CB -0.281 31.624 31.823 0.138 0.000 0.689 37 V HN -0.310 7.745 8.190 -0.058 0.100 0.461 38 D N 0.114 120.524 120.400 0.016 0.000 2.204 38 D HA -0.499 4.164 4.640 0.038 0.000 0.189 38 D C 1.689 177.982 176.300 -0.012 0.000 1.006 38 D CA 4.152 58.159 54.000 0.012 0.000 0.855 38 D CB -0.014 40.782 40.800 -0.008 0.000 0.946 38 D HN 0.247 8.499 8.370 -0.005 0.115 0.448 39 A N -0.980 121.818 122.820 -0.037 0.000 1.835 39 A HA -0.293 3.994 4.320 -0.054 0.000 0.215 39 A C 1.927 179.438 177.584 -0.121 0.000 1.199 39 A CA 2.948 54.947 52.037 -0.064 0.000 0.615 39 A CB -0.711 18.252 19.000 -0.061 0.000 0.838 39 A HN -0.700 7.427 8.150 -0.037 0.000 0.444 40 A N -2.273 120.462 122.820 -0.142 0.000 2.139 40 A HA -0.267 3.846 4.320 -0.345 0.000 0.221 40 A C 1.882 179.150 177.584 -0.526 0.000 1.159 40 A CA 2.503 54.359 52.037 -0.301 0.000 0.662 40 A CB -0.668 18.227 19.000 -0.176 0.000 0.796 40 A HN -0.611 7.485 8.150 -0.091 0.000 0.463 41 L N -0.911 120.232 121.223 -0.133 0.000 2.022 41 L HA -0.229 4.438 4.340 0.545 0.000 0.204 41 L C 2.026 178.934 176.870 0.063 0.000 1.076 41 L CA 2.745 57.669 54.840 0.140 0.000 0.749 41 L CB -0.282 41.874 42.059 0.162 0.000 0.903 41 L HN 0.420 8.422 8.230 -0.055 0.196 0.439 42 K N -1.295 119.096 120.400 -0.015 0.000 2.360 42 K HA -0.398 3.928 4.320 0.010 0.000 0.201 42 K C 1.812 178.375 176.600 -0.061 0.000 1.046 42 K CA 2.789 59.063 56.287 -0.020 0.000 0.940 42 K CB -0.406 32.080 32.500 -0.022 0.000 0.748 42 K HN -0.042 8.195 8.250 -0.021 0.000 0.465 43 Q N -0.664 119.027 119.800 -0.182 0.000 2.230 43 Q HA -0.217 4.054 4.340 -0.114 0.000 0.202 43 Q C 2.268 178.176 176.000 -0.154 0.000 0.963 43 Q CA 2.624 58.297 55.803 -0.217 0.000 0.866 43 Q CB -0.923 27.614 28.738 -0.335 0.000 0.931 43 Q HN 0.040 8.072 8.270 -0.253 0.086 0.452 44 F N -1.113 118.840 119.950 0.005 0.000 2.234 44 F HA -0.309 4.351 4.527 0.222 0.000 0.299 44 F C 1.891 177.699 175.800 0.012 0.000 1.087 44 F CA 3.231 61.244 58.000 0.021 0.000 1.340 44 F CB -0.540 38.293 39.000 -0.278 0.000 1.031 44 F HN 0.297 8.304 8.300 -0.236 0.151 0.500 45 D N -0.785 119.673 120.400 0.098 0.000 2.084 45 D HA -0.279 4.386 4.640 0.041 0.000 0.199 45 D C 2.404 178.758 176.300 0.090 0.000 0.981 45 D CA 2.700 56.734 54.000 0.057 0.000 0.841 45 D CB 0.097 40.903 40.800 0.009 0.000 0.997 45 D HN -0.840 7.457 8.370 0.068 0.114 0.454 46 E N -0.218 120.014 120.200 0.052 0.000 2.068 46 E HA -0.361 4.011 4.350 0.036 0.000 0.207 46 E C 2.408 179.050 176.600 0.070 0.000 1.032 46 E CA 3.048 59.474 56.400 0.042 0.000 0.839 46 E CB -0.231 29.477 29.700 0.013 0.000 0.758 46 E HN -0.512 7.864 8.360 0.028 0.000 0.457 47 T N -0.361 114.248 114.554 0.092 0.000 2.897 47 T HA -0.263 4.132 4.350 0.075 0.000 0.271 47 T C 0.985 175.773 174.700 0.147 0.000 1.084 47 T CA 3.462 65.631 62.100 0.114 0.000 1.123 47 T CB 0.061 69.008 68.868 0.133 0.000 0.865 47 T HN -0.321 7.968 8.240 0.081 0.000 0.496 48 A N -1.137 121.806 122.820 0.205 0.000 2.462 48 A HA 0.263 4.663 4.320 0.134 0.000 0.261 48 A C -0.548 177.101 177.584 0.108 0.000 1.323 48 A CA 0.254 52.413 52.037 0.203 0.000 0.913 48 A CB -0.485 18.790 19.000 0.458 0.000 1.028 48 A HN -0.103 7.990 8.150 0.217 0.187 0.511 49 K N -4.508 115.941 120.400 0.082 0.000 2.477 49 K HA 0.241 4.587 4.320 0.043 0.000 0.208 49 K C -0.692 175.935 176.600 0.046 0.000 1.117 49 K CA -0.262 56.056 56.287 0.052 0.000 1.039 49 K CB 1.139 33.664 32.500 0.042 0.000 0.937 49 K HN 0.025 8.137 8.250 0.086 0.189 0.570 50 D N -1.686 118.747 120.400 0.056 0.000 2.525 50 D HA 0.264 4.930 4.640 0.044 0.000 0.231 50 D C 0.253 176.595 176.300 0.070 0.000 1.216 50 D CA 0.163 54.193 54.000 0.050 0.000 0.813 50 D CB 2.263 43.084 40.800 0.035 0.000 1.108 50 D HN -0.638 7.772 8.370 0.067 0.000 0.524 51 L N -0.131 121.151 121.223 0.098 0.000 2.102 51 L HA 0.116 4.538 4.340 0.137 0.000 0.202 51 L C -1.667 175.408 176.870 0.341 0.000 1.076 51 L CA 3.846 58.797 54.840 0.184 0.000 0.761 51 L CB -1.046 41.107 42.059 0.156 0.000 0.921 51 L HN -0.724 7.555 8.230 0.083 0.000 0.444 52 P HA 0.047 4.582 4.420 0.192 0.000 0.231 52 P C -1.606 175.784 177.300 0.149 0.000 1.756 52 P CA 0.014 63.196 63.100 0.137 0.000 0.990 52 P CB -1.658 30.034 31.700 -0.013 0.000 1.973 53 K N -2.764 117.780 120.400 0.240 0.000 2.803 53 K HA 0.003 4.389 4.320 0.110 0.000 0.166 53 K C 0.024 176.695 176.600 0.119 0.000 1.975 53 K CA 0.648 57.016 56.287 0.134 0.000 1.390 53 K CB 0.536 33.081 32.500 0.075 0.000 2.217 53 K HN 0.179 8.619 8.250 0.412 0.057 0.591 54 L N 4.182 125.444 121.223 0.065 0.000 2.727 54 L HA 0.193 4.507 4.340 -0.043 0.000 0.237 54 L C -2.175 174.492 176.870 -0.338 0.000 1.370 54 L CA -0.255 54.519 54.840 -0.111 0.000 1.248 54 L CB -1.958 39.999 42.059 -0.169 0.000 1.556 54 L HN -0.501 7.784 8.230 0.092 0.000 0.420 55 F N 0.204 120.127 119.950 -0.044 0.000 2.627 55 F HA 0.404 4.906 4.527 -0.042 0.000 0.344 55 F C -2.406 173.435 175.800 0.068 0.000 1.505 55 F CA -2.506 55.420 58.000 -0.122 0.000 1.111 55 F CB 1.272 40.015 39.000 -0.428 0.000 1.585 55 F HN -0.509 7.819 8.300 0.154 0.065 0.582 56 P HA 0.073 4.701 4.420 0.347 0.000 0.277 56 P C -0.369 177.238 177.300 0.513 0.000 1.276 56 P CA -0.797 62.507 63.100 0.339 0.000 0.788 56 P CB 0.878 32.666 31.700 0.147 0.000 1.114 57 D N -3.607 116.938 120.400 0.243 0.000 2.328 57 D HA -0.119 4.342 4.640 -0.299 0.000 0.226 57 D C 0.233 176.462 176.300 -0.117 0.000 1.066 57 D CA 0.998 54.957 54.000 -0.068 0.000 0.861 57 D CB -0.405 40.323 40.800 -0.119 0.000 0.912 57 D HN 0.067 8.543 8.370 0.176 0.000 0.521 58 S N -1.743 113.942 115.700 -0.025 0.000 2.556 58 S HA -0.060 4.342 4.470 -0.112 0.000 0.216 58 S C -0.454 174.084 174.600 -0.104 0.000 0.970 58 S CA 0.805 58.960 58.200 -0.074 0.000 0.912 58 S CB 0.462 63.635 63.200 -0.044 0.000 0.790 58 S HN -0.280 7.972 8.310 0.062 0.095 0.504 59 V N 0.245 120.120 119.914 -0.065 0.000 2.637 59 V HA 0.168 4.300 4.120 -0.231 -0.150 0.296 59 V C -2.048 173.964 176.094 -0.136 0.000 1.118 59 V CA -0.660 61.568 62.300 -0.119 0.000 1.230 59 V CB -0.228 31.573 31.823 -0.037 0.000 1.360 59 V HN -0.879 7.272 8.190 0.028 0.056 0.620 60 K N 2.482 122.655 120.400 -0.379 0.000 2.602 60 K HA 0.231 4.399 4.320 -0.252 0.000 0.245 60 K C -1.313 175.039 176.600 -0.413 0.000 1.288 60 K CA -0.912 55.039 56.287 -0.559 0.000 0.782 60 K CB 2.005 33.733 32.500 -1.286 0.000 1.694 60 K HN -0.305 7.725 8.250 -0.367 0.000 0.384 61 G N -2.169 106.481 108.800 -0.249 0.000 2.377 61 G HA2 0.010 4.096 3.960 0.209 0.000 0.297 61 G HA3 0.010 4.061 3.960 0.152 0.000 0.297 61 G C -1.661 173.271 174.900 0.052 0.000 1.547 61 G CA 0.183 45.315 45.100 0.053 0.000 0.833 61 G HN -0.328 7.767 8.290 -0.325 0.000 0.583 62 L N -5.333 116.027 121.223 0.229 0.000 4.339 62 L HA -0.251 4.194 4.340 0.174 0.000 0.405 62 L C -1.587 175.390 176.870 0.179 0.000 0.854 62 L CA 1.353 56.291 54.840 0.163 0.000 1.908 62 L CB -1.682 40.395 42.059 0.029 0.000 1.652 62 L HN 0.308 8.786 8.230 0.413 0.000 0.560 63 K N -3.129 117.399 120.400 0.214 0.000 1.723 63 K HA -0.023 4.231 4.320 -0.110 0.000 0.129 63 K C -2.216 174.124 176.600 -0.433 0.000 2.520 63 K CA 0.502 56.722 56.287 -0.111 0.000 1.153 63 K CB -1.141 31.313 32.500 -0.077 0.000 2.797 63 K HN -0.074 8.358 8.250 0.374 0.043 0.359 64 P HA 0.090 4.324 4.420 -0.309 0.000 0.241 64 P C -0.691 176.418 177.300 -0.318 0.000 1.191 64 P CA 0.365 63.288 63.100 -0.295 0.000 0.771 64 P CB -0.089 31.470 31.700 -0.235 0.000 0.929 65 F N -2.735 117.143 119.950 -0.121 0.000 2.595 65 F HA -0.156 4.189 4.527 -0.303 0.000 0.359 65 F C -0.721 175.130 175.800 0.086 0.000 1.147 65 F CA -0.499 57.501 58.000 -0.001 0.000 1.341 65 F CB -0.151 38.965 39.000 0.194 0.000 1.104 65 F HN -0.505 7.776 8.300 -0.054 -0.014 0.603 66 D N 2.878 123.586 120.400 0.514 0.000 2.513 66 D HA 0.152 4.920 4.640 0.213 0.000 0.222 66 D C -0.370 176.182 176.300 0.420 0.000 1.210 66 D CA -0.118 54.096 54.000 0.356 0.000 0.825 66 D CB -0.106 40.821 40.800 0.212 0.000 1.037 66 D HN 0.085 8.915 8.370 0.767 0.000 0.506 67 S N -1.013 115.001 115.700 0.523 0.000 3.524 67 S HA -0.397 4.131 4.470 0.097 0.000 0.377 67 S C -0.911 173.759 174.600 0.116 0.000 0.949 67 S CA 1.707 60.033 58.200 0.210 0.000 1.264 67 S CB -0.743 62.550 63.200 0.156 0.000 0.918 67 S HN 0.168 8.896 8.310 0.785 0.054 0.517 68 K N -1.854 118.609 120.400 0.105 0.000 3.074 68 K HA 0.052 4.377 4.320 0.007 0.000 0.199 68 K C -0.409 176.206 176.600 0.026 0.000 2.101 68 K CA 0.526 56.852 56.287 0.065 0.000 1.479 68 K CB 0.977 33.549 32.500 0.121 0.000 2.392 68 K HN 0.003 8.338 8.250 0.142 0.000 0.591 69 Y N 0.008 120.359 120.300 0.086 0.000 2.648 69 Y HA -0.249 4.350 4.550 0.082 0.000 0.353 69 Y C -1.212 174.750 175.900 0.104 0.000 1.271 69 Y CA 0.544 58.703 58.100 0.097 0.000 1.483 69 Y CB 0.034 38.568 38.460 0.124 0.000 1.359 69 Y HN -0.317 8.307 8.280 0.574 0.000 0.669 70 S N 1.279 117.072 115.700 0.155 0.000 2.486 70 S HA 0.240 4.630 4.470 -0.132 0.000 0.144 70 S C -1.471 173.286 174.600 0.262 0.000 1.542 70 S CA -0.437 57.801 58.200 0.063 0.000 1.262 70 S CB 0.722 63.935 63.200 0.023 0.000 1.462 70 S HN -0.016 8.485 8.310 0.319 0.000 0.381 71 S N 1.025 116.995 115.700 0.450 0.000 2.775 71 S HA 0.313 5.022 4.470 0.398 0.000 0.277 71 S C -0.444 174.465 174.600 0.515 0.000 1.156 71 S CA -0.908 57.582 58.200 0.483 0.000 1.081 71 S CB 1.389 64.919 63.200 0.550 0.000 1.054 71 S HN -0.386 8.297 8.310 0.623 0.000 0.482 72 S N 4.571 120.502 115.700 0.384 0.000 2.558 72 S HA -0.049 4.603 4.470 0.302 0.000 0.287 72 S C 0.513 175.384 174.600 0.452 0.000 1.321 72 S CA -1.010 57.394 58.200 0.340 0.000 1.048 72 S CB 0.854 64.204 63.200 0.249 0.000 0.844 72 S HN 0.382 8.894 8.310 0.338 0.000 0.512 73 P HA -0.002 4.728 4.420 0.517 0.000 0.242 73 P C 0.107 177.639 177.300 0.386 0.000 1.197 73 P CA 0.610 63.910 63.100 0.333 0.000 0.765 73 P CB -0.089 31.632 31.700 0.035 0.000 0.936 74 K N -0.707 119.871 120.400 0.296 0.000 2.487 74 K HA -0.092 4.342 4.320 0.189 0.000 0.192 74 K C 0.393 177.094 176.600 0.168 0.000 1.027 74 K CA 0.924 57.347 56.287 0.226 0.000 1.054 74 K CB -0.970 31.645 32.500 0.193 0.000 0.824 74 K HN -0.070 8.268 8.250 0.287 0.084 0.510 75 I N -0.289 120.299 120.570 0.031 0.000 2.761 75 I HA -0.309 3.316 4.170 -0.908 0.000 0.261 75 I C 0.658 176.330 176.117 -0.742 0.000 1.198 75 I CA 2.997 63.816 61.300 -0.802 0.000 1.482 75 I CB -0.063 37.048 38.000 -1.483 0.000 1.100 75 I HN -0.478 7.816 8.210 0.262 0.074 0.445 76 W N -3.043 118.073 121.300 -0.306 0.000 2.576 76 W HA -0.218 4.302 4.660 -0.233 0.000 0.270 76 W C 0.703 177.149 176.519 -0.122 0.000 1.255 76 W CA 1.899 59.128 57.345 -0.193 0.000 1.314 76 W CB 0.381 29.780 29.460 -0.101 0.000 1.101 76 W HN -0.791 7.584 8.180 0.542 0.131 0.595 77 A N -2.513 120.385 122.820 0.129 0.000 1.878 77 A HA 0.021 4.393 4.320 0.087 0.000 0.213 77 A C 1.833 179.446 177.584 0.048 0.000 1.192 77 A CA 1.380 53.469 52.037 0.088 0.000 0.619 77 A CB 0.332 19.392 19.000 0.100 0.000 0.837 77 A HN -0.602 7.524 8.150 0.162 0.122 0.446 78 E N -0.892 119.336 120.200 0.047 0.000 2.463 78 E HA -0.067 4.338 4.350 0.093 0.000 0.191 78 E C 1.482 178.076 176.600 -0.009 0.000 1.083 78 E CA 0.061 56.512 56.400 0.084 0.000 0.872 78 E CB -0.529 29.344 29.700 0.288 0.000 0.966 78 E HN 0.073 8.346 8.360 0.056 0.121 0.491 79 R N -1.177 119.256 120.500 -0.113 0.000 2.178 79 R HA -0.399 3.867 4.340 -0.300 -0.105 0.257 79 R C 2.049 178.336 176.300 -0.021 0.000 1.163 79 R CA 3.633 59.645 56.100 -0.145 0.000 0.981 79 R CB -1.049 29.174 30.300 -0.128 0.000 0.878 79 R HN 0.213 8.210 8.270 -0.100 0.212 0.454 80 A N -2.562 120.260 122.820 0.003 0.000 1.825 80 A HA -0.304 4.018 4.320 0.003 0.000 0.214 80 A C 1.210 178.811 177.584 0.029 0.000 1.206 80 A CA 3.206 55.252 52.037 0.016 0.000 0.609 80 A CB -0.698 18.315 19.000 0.023 0.000 0.851 80 A HN -0.096 8.050 8.150 0.007 0.009 0.445 81 K N -0.514 119.926 120.400 0.067 0.000 2.152 81 K HA -0.271 4.088 4.320 0.066 0.000 0.206 81 K C 2.456 179.109 176.600 0.087 0.000 1.048 81 K CA 2.058 58.405 56.287 0.100 0.000 0.933 81 K CB -0.305 32.292 32.500 0.162 0.000 0.721 81 K HN -0.312 7.984 8.250 0.076 0.000 0.447 82 F N 0.849 120.680 119.950 -0.198 0.000 2.095 82 F HA -0.418 3.703 4.527 -0.677 0.000 0.298 82 F C 1.435 177.030 175.800 -0.343 0.000 1.104 82 F CA 3.594 61.289 58.000 -0.508 0.000 1.232 82 F CB -0.031 38.535 39.000 -0.724 0.000 0.987 82 F HN 0.933 9.069 8.300 0.112 0.232 0.475 83 D N -0.989 119.312 120.400 -0.165 0.000 2.077 83 D HA -0.307 4.160 4.640 -0.288 0.000 0.196 83 D C 2.256 178.473 176.300 -0.138 0.000 0.986 83 D CA 3.848 57.739 54.000 -0.181 0.000 0.829 83 D CB 0.368 41.122 40.800 -0.077 0.000 0.983 83 D HN -0.314 7.953 8.370 -0.036 0.082 0.453 84 T N 1.897 116.410 114.554 -0.068 0.000 2.848 84 T HA -0.448 3.885 4.350 -0.028 0.000 0.269 84 T C 2.309 176.985 174.700 -0.040 0.000 1.081 84 T CA 4.453 66.533 62.100 -0.034 0.000 1.125 84 T CB -0.278 68.587 68.868 -0.004 0.000 0.848 84 T HN -0.155 8.059 8.240 -0.043 0.000 0.503 85 E N 0.403 120.553 120.200 -0.084 0.000 2.051 85 E HA -0.101 4.240 4.350 -0.016 0.000 0.189 85 E C 2.142 178.673 176.600 -0.114 0.000 0.979 85 E CA 2.759 59.113 56.400 -0.078 0.000 0.803 85 E CB -0.008 29.657 29.700 -0.059 0.000 0.761 85 E HN -0.348 7.767 8.360 -0.128 0.169 0.451 86 I N -2.797 117.631 120.570 -0.237 0.000 3.428 86 I HA -0.014 4.071 4.170 -0.141 0.000 0.286 86 I C 0.769 176.893 176.117 0.012 0.000 1.287 86 I CA 1.336 62.529 61.300 -0.178 0.000 1.396 86 I CB -0.310 37.463 38.000 -0.379 0.000 1.062 86 I HN -0.689 7.234 8.210 -0.355 0.074 0.471 87 A N 1.234 124.040 122.820 -0.023 0.000 1.854 87 A HA -0.288 4.040 4.320 0.014 0.000 0.214 87 A C 1.860 179.465 177.584 0.035 0.000 1.192 87 A CA 2.876 54.917 52.037 0.007 0.000 0.611 87 A CB -0.672 18.319 19.000 -0.016 0.000 0.832 87 A HN 0.428 8.367 8.150 -0.068 0.170 0.442 88 D N -0.375 120.045 120.400 0.033 0.000 2.144 88 D HA -0.241 4.403 4.640 0.007 0.000 0.199 88 D C 1.505 177.832 176.300 0.045 0.000 0.984 88 D CA 2.274 56.290 54.000 0.027 0.000 0.834 88 D CB -0.245 40.568 40.800 0.022 0.000 0.955 88 D HN -0.718 7.664 8.370 0.020 0.000 0.465 89 F N -0.057 119.852 119.950 -0.069 0.000 2.192 89 F HA -0.452 4.022 4.527 -0.089 0.000 0.301 89 F C 0.655 176.430 175.800 -0.042 0.000 1.079 89 F CA 3.325 61.280 58.000 -0.075 0.000 1.303 89 F CB -0.140 38.806 39.000 -0.091 0.000 1.024 89 F HN -0.708 7.707 8.300 0.206 0.008 0.494 90 A N -3.636 119.161 122.820 -0.038 0.000 2.067 90 A HA -0.226 3.959 4.320 -0.226 0.000 0.217 90 A C 1.424 178.945 177.584 -0.106 0.000 1.156 90 A CA 2.450 54.427 52.037 -0.100 0.000 0.683 90 A CB -0.516 18.499 19.000 0.025 0.000 0.808 90 A HN -0.279 7.805 8.150 0.101 0.126 0.455 91 K N -0.909 119.446 120.400 -0.074 0.000 2.186 91 K HA -0.119 4.171 4.320 -0.050 0.000 0.202 91 K C 2.040 178.588 176.600 -0.087 0.000 1.052 91 K CA 2.006 58.257 56.287 -0.060 0.000 0.965 91 K CB -0.101 32.380 32.500 -0.032 0.000 0.746 91 K HN 0.016 8.062 8.250 -0.045 0.177 0.457 92 A N -0.246 122.496 122.820 -0.129 0.000 1.933 92 A HA -0.166 4.095 4.320 -0.097 0.000 0.218 92 A C 2.222 179.704 177.584 -0.169 0.000 1.175 92 A CA 3.068 55.017 52.037 -0.146 0.000 0.628 92 A CB -0.848 18.048 19.000 -0.172 0.000 0.814 92 A HN 0.524 8.399 8.150 -0.140 0.191 0.444 93 V N -1.577 118.199 119.914 -0.230 0.000 2.379 93 V HA -0.449 3.584 4.120 -0.144 0.000 0.245 93 V C 0.984 177.036 176.094 -0.070 0.000 1.044 93 V CA 3.373 65.580 62.300 -0.155 0.000 1.036 93 V CB 0.103 31.834 31.823 -0.152 0.000 0.664 93 V HN -0.666 7.341 8.190 -0.305 0.000 0.453 94 D N -1.088 119.270 120.400 -0.070 0.000 2.133 94 D HA -0.339 4.285 4.640 -0.027 0.000 0.195 94 D C 2.070 178.351 176.300 -0.031 0.000 0.997 94 D CA 3.563 57.540 54.000 -0.039 0.000 0.840 94 D CB -0.401 40.377 40.800 -0.036 0.000 0.947 94 D HN -0.446 7.805 8.370 -0.093 0.064 0.452 95 G N -2.906 105.869 108.800 -0.042 0.000 2.453 95 G HA2 -0.102 3.844 3.960 -0.023 0.000 0.215 95 G HA3 -0.102 3.837 3.960 -0.036 0.000 0.215 95 G C 0.751 175.634 174.900 -0.028 0.000 1.147 95 G CA 1.070 46.150 45.100 -0.032 0.000 0.802 95 G HN -0.296 7.872 8.290 -0.058 0.088 0.535 96 A N 2.250 125.047 122.820 -0.038 0.000 1.972 96 A HA -0.428 3.877 4.320 -0.025 0.000 0.219 96 A C 1.801 179.387 177.584 0.004 0.000 1.169 96 A CA 2.553 54.575 52.037 -0.025 0.000 0.635 96 A CB -0.837 18.136 19.000 -0.045 0.000 0.810 96 A HN 0.198 8.109 8.150 -0.058 0.204 0.446 97 K N -2.777 117.626 120.400 0.005 0.000 2.020 97 K HA -0.339 3.999 4.320 0.031 0.000 0.212 97 K C 1.729 178.339 176.600 0.017 0.000 1.050 97 K CA 3.121 59.418 56.287 0.016 0.000 0.929 97 K CB -0.443 32.062 32.500 0.008 0.000 0.714 97 K HN 0.296 8.527 8.250 -0.007 0.014 0.443 98 G N -3.347 105.457 108.800 0.007 0.000 2.408 98 G HA2 -0.116 3.851 3.960 0.011 0.000 0.215 98 G HA3 -0.116 3.846 3.960 0.002 0.000 0.215 98 G C 0.809 175.714 174.900 0.009 0.000 1.156 98 G CA 0.678 45.783 45.100 0.007 0.000 0.793 98 G HN -0.702 7.587 8.290 -0.001 0.000 0.535 99 K N 1.907 122.308 120.400 0.002 0.000 1.973 99 K HA -0.228 4.090 4.320 -0.003 0.000 0.212 99 K C 1.272 177.878 176.600 0.009 0.000 1.047 99 K CA 1.720 58.006 56.287 -0.001 0.000 0.937 99 K CB 0.268 32.761 32.500 -0.013 0.000 0.721 99 K HN -0.035 8.043 8.250 -0.003 0.170 0.440 100 I N -0.811 119.770 120.570 0.019 0.000 3.115 100 I HA -0.422 3.762 4.170 0.022 0.000 0.315 100 I C -1.323 174.833 176.117 0.065 0.000 1.211 100 I CA 2.534 63.861 61.300 0.045 0.000 1.453 100 I CB 0.516 38.563 38.000 0.078 0.000 1.307 100 I HN 0.138 8.226 8.210 0.015 0.131 0.568 101 K N 0.550 121.000 120.400 0.083 0.000 2.639 101 K HA 0.012 4.423 4.320 0.151 0.000 0.155 101 K C -1.678 175.010 176.600 0.146 0.000 2.086 101 K CA 0.045 56.400 56.287 0.114 0.000 1.353 101 K CB 0.888 33.420 32.500 0.053 0.000 2.331 101 K HN 0.093 8.374 8.250 0.052 0.000 0.554 102 D N -2.566 117.779 120.400 -0.091 0.000 2.846 102 D HA 0.177 4.567 4.640 -0.416 0.000 0.273 102 D C 0.254 176.066 176.300 -0.814 0.000 1.145 102 D CA -1.987 51.759 54.000 -0.424 0.000 1.091 102 D CB 2.736 43.410 40.800 -0.211 0.000 1.364 102 D HN -0.764 7.549 8.370 -0.096 0.000 0.613 103 V N -0.241 119.234 119.914 -0.731 0.000 2.426 103 V HA -0.135 3.628 4.120 -0.595 0.000 0.242 103 V C 1.358 177.305 176.094 -0.245 0.000 1.036 103 V CA 3.429 65.419 62.300 -0.516 0.000 1.044 103 V CB 0.315 31.916 31.823 -0.369 0.000 0.688 103 V HN 0.158 8.022 8.190 -0.544 0.000 0.462 104 D N -0.518 119.771 120.400 -0.185 0.000 2.228 104 D HA -0.270 4.316 4.640 -0.090 0.000 0.203 104 D C 1.981 178.224 176.300 -0.096 0.000 0.988 104 D CA 3.575 57.510 54.000 -0.109 0.000 0.864 104 D CB 0.047 40.797 40.800 -0.083 0.000 0.928 104 D HN -0.209 8.043 8.370 -0.197 0.000 0.469 105 T N -0.324 114.160 114.554 -0.117 0.000 2.937 105 T HA -0.134 4.179 4.350 -0.061 0.000 0.260 105 T C 1.572 176.229 174.700 -0.072 0.000 1.051 105 T CA 2.067 64.118 62.100 -0.081 0.000 1.141 105 T CB -0.118 68.707 68.868 -0.071 0.000 0.879 105 T HN -0.341 7.781 8.240 -0.162 0.021 0.459 106 L N 0.247 121.411 121.223 -0.098 0.000 2.021 106 L HA -0.512 3.814 4.340 -0.023 0.000 0.215 106 L C 1.826 178.671 176.870 -0.041 0.000 1.074 106 L CA 3.805 58.613 54.840 -0.054 0.000 0.760 106 L CB -0.399 41.625 42.059 -0.058 0.000 0.889 106 L HN -0.712 7.312 8.230 -0.164 0.107 0.433 107 K N -3.835 116.535 120.400 -0.049 0.000 2.211 107 K HA -0.299 4.005 4.320 -0.028 0.000 0.203 107 K C 0.433 177.010 176.600 -0.037 0.000 1.050 107 K CA 2.169 58.434 56.287 -0.036 0.000 0.945 107 K CB -0.714 31.765 32.500 -0.034 0.000 0.732 107 K HN -0.474 7.740 8.250 -0.066 -0.004 0.451 108 A N -2.898 119.896 122.820 -0.042 0.000 1.898 108 A HA -0.038 4.262 4.320 -0.034 0.000 0.214 108 A C 2.339 179.899 177.584 -0.041 0.000 1.183 108 A CA 2.076 54.090 52.037 -0.038 0.000 0.622 108 A CB -0.113 18.865 19.000 -0.037 0.000 0.824 108 A HN -0.232 7.711 8.150 -0.049 0.177 0.444 109 A N -2.516 120.277 122.820 -0.044 0.000 2.119 109 A HA -0.147 4.141 4.320 -0.054 0.000 0.216 109 A C 0.698 178.236 177.584 -0.077 0.000 1.152 109 A CA 2.099 54.104 52.037 -0.054 0.000 0.708 109 A CB -0.191 18.784 19.000 -0.041 0.000 0.805 109 A HN 0.753 8.686 8.150 -0.042 0.192 0.460 110 M N -4.073 115.488 119.600 -0.064 0.000 2.563 110 M HA -0.070 4.340 4.480 -0.117 0.000 0.231 110 M C 0.663 176.928 176.300 -0.059 0.000 1.136 110 M CA 0.145 55.401 55.300 -0.074 0.000 1.026 110 M CB -1.299 31.274 32.600 -0.045 0.000 1.597 110 M HN 0.090 8.114 8.290 -0.049 0.236 0.495 111 Q N 1.921 121.690 119.800 -0.051 0.000 2.033 111 Q HA -0.115 4.207 4.340 -0.030 0.000 0.196 111 Q C -1.028 174.949 176.000 -0.038 0.000 0.970 111 Q CA 3.207 58.987 55.803 -0.037 0.000 0.828 111 Q CB -1.746 26.973 28.738 -0.031 0.000 0.895 111 Q HN -0.523 7.531 8.270 -0.052 0.185 0.440 112 P HA -0.032 4.372 4.420 -0.027 0.000 0.214 112 P C 1.559 178.833 177.300 -0.043 0.000 1.167 112 P CA 1.427 64.501 63.100 -0.042 0.000 0.882 112 P CB -0.030 31.640 31.700 -0.049 0.000 0.777 113 I N -1.167 119.341 120.570 -0.103 0.000 2.315 113 I HA -0.363 3.733 4.170 -0.123 0.000 0.251 113 I C 0.919 177.018 176.117 -0.030 0.000 1.125 113 I CA 2.302 63.508 61.300 -0.157 0.000 1.392 113 I CB -0.185 37.581 38.000 -0.390 0.000 1.065 113 I HN -0.622 7.512 8.210 -0.126 0.000 0.424 114 G N -4.438 104.324 108.800 -0.062 0.000 2.744 114 G HA2 -0.256 3.683 3.960 -0.035 0.000 0.211 114 G HA3 -0.256 3.858 3.960 -0.039 -0.178 0.211 114 G C 0.501 175.388 174.900 -0.022 0.000 1.143 114 G CA 0.749 45.827 45.100 -0.036 0.000 0.788 114 G HN 0.164 8.301 8.290 -0.080 0.105 0.534 115 K N 3.174 123.568 120.400 -0.009 0.000 1.984 115 K HA -0.234 4.074 4.320 -0.020 0.000 0.209 115 K C 1.004 177.583 176.600 -0.034 0.000 1.046 115 K CA 2.464 58.743 56.287 -0.014 0.000 0.934 115 K CB -0.168 32.330 32.500 -0.004 0.000 0.717 115 K HN 0.379 8.395 8.250 -0.005 0.231 0.438 116 A N -2.043 120.776 122.820 -0.000 0.000 2.225 116 A HA -0.075 4.337 4.320 -0.087 -0.145 0.215 116 A C 2.629 180.039 177.584 -0.290 0.000 1.164 116 A CA 2.339 54.319 52.037 -0.094 0.000 0.710 116 A CB -1.476 17.517 19.000 -0.012 0.000 0.780 116 A HN -0.143 8.055 8.150 0.080 0.000 0.473 117 C N -1.594 117.571 119.300 -0.224 0.000 2.541 117 C HA -0.232 3.915 4.460 -0.522 0.000 0.282 117 C C 1.586 176.199 174.990 -0.628 0.000 1.263 117 C CA 2.950 61.740 59.018 -0.380 0.000 1.709 117 C CB -0.890 26.779 27.740 -0.118 0.000 2.097 117 C HN -0.242 7.814 8.230 -0.088 0.121 0.480 118 G N -2.464 106.213 108.800 -0.205 0.000 2.494 118 G HA2 -0.014 4.055 3.960 0.182 0.000 0.216 118 G HA3 -0.014 3.973 3.960 0.044 0.000 0.216 118 G C 0.397 175.279 174.900 -0.029 0.000 1.140 118 G CA 0.974 46.063 45.100 -0.018 0.000 0.801 118 G HN -0.367 7.858 8.290 -0.108 0.000 0.536 119 N N 1.792 120.445 118.700 -0.079 0.000 2.080 119 N HA -0.206 4.512 4.740 -0.038 0.000 0.189 119 N C 1.126 176.615 175.510 -0.036 0.000 1.036 119 N CA 3.883 56.903 53.050 -0.050 0.000 0.846 119 N CB 0.321 38.786 38.487 -0.038 0.000 1.015 119 N HN 0.734 8.940 8.380 -0.100 0.114 0.423 120 C N -1.985 117.281 119.300 -0.056 0.000 2.449 120 C HA -0.199 4.506 4.460 0.408 0.000 0.283 120 C C 1.660 176.785 174.990 0.225 0.000 1.453 120 C CA 1.847 60.943 59.018 0.129 0.000 1.779 120 C CB -1.853 25.823 27.740 -0.107 0.000 1.779 120 C HN -0.529 7.466 8.230 -0.166 0.136 0.546 121 H N 0.267 119.381 119.070 0.074 0.000 2.284 121 H HA -0.299 4.328 4.556 0.117 0.000 0.314 121 H C 0.909 176.247 175.328 0.017 0.000 1.058 121 H CA 2.072 58.160 56.048 0.066 0.000 1.394 121 H CB 0.572 30.357 29.762 0.037 0.000 1.431 121 H HN -0.348 7.797 8.280 -0.020 0.123 0.537 122 E N -2.826 117.444 120.200 0.116 0.000 2.219 122 E HA -0.318 4.047 4.350 0.025 0.000 0.198 122 E C 1.993 178.529 176.600 -0.107 0.000 0.998 122 E CA 2.172 58.577 56.400 0.007 0.000 0.818 122 E CB -0.331 29.364 29.700 -0.007 0.000 0.741 122 E HN 0.200 8.545 8.360 0.134 0.096 0.477 123 N N -1.479 117.082 118.700 -0.231 0.000 2.220 123 N HA -0.034 4.401 4.740 -0.509 0.000 0.182 123 N C -0.203 174.789 175.510 -0.864 0.000 1.023 123 N CA 2.138 54.773 53.050 -0.691 0.000 0.856 123 N CB 1.049 38.893 38.487 -1.072 0.000 0.997 123 N HN 0.088 8.358 8.380 -0.137 0.027 0.429 124 F N -3.299 116.741 119.950 0.149 0.000 2.646 124 F HA 0.230 4.844 4.527 0.145 0.000 0.336 124 F C -1.080 174.844 175.800 0.207 0.000 1.437 124 F CA -0.708 57.404 58.000 0.187 0.000 1.142 124 F CB 0.769 39.955 39.000 0.310 0.000 1.530 124 F HN -0.627 7.504 8.300 0.045 0.197 0.591 125 R N 1.135 121.779 120.500 0.241 0.000 2.754 125 R HA 0.019 4.643 4.340 0.204 -0.162 0.244 125 R C -2.353 173.996 176.300 0.082 0.000 1.173 125 R CA 0.766 56.977 56.100 0.183 0.000 0.840 125 R CB 1.820 32.242 30.300 0.204 0.000 1.440 125 R HN -0.706 7.652 8.270 0.146 0.000 0.338 126 D N 5.323 125.762 120.400 0.065 0.000 2.558 126 D HA 0.032 4.681 4.640 0.016 0.000 0.221 126 D C -0.740 175.553 176.300 -0.011 0.000 1.143 126 D CA -0.437 53.575 54.000 0.020 0.000 1.010 126 D CB -0.956 39.855 40.800 0.018 0.000 1.068 126 D HN 0.198 8.623 8.370 0.092 0.000 0.511 127 K N 2.802 123.189 120.400 -0.022 0.000 2.472 127 K HA -0.148 4.145 4.320 -0.046 0.000 0.280 127 K C -0.489 176.088 176.600 -0.038 0.000 1.028 127 K CA 1.194 57.456 56.287 -0.041 0.000 1.045 127 K CB 0.409 32.874 32.500 -0.059 0.000 0.902 127 K HN -0.449 7.758 8.250 -0.018 0.032 0.478 128 E N 5.794 125.967 120.200 -0.045 0.000 2.621 128 E HA 0.152 4.482 4.350 -0.034 0.000 0.263 128 E C -0.834 175.742 176.600 -0.040 0.000 1.033 128 E CA 0.036 56.411 56.400 -0.042 0.000 0.778 128 E CB 0.197 29.866 29.700 -0.051 0.000 1.426 128 E HN 0.281 8.610 8.360 -0.052 0.000 0.394 129 G N 0.000 108.781 108.800 -0.031 0.000 5.446 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.945 3.960 -0.026 0.000 0.244 129 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 129 G HN 0.000 8.273 8.290 -0.028 0.000 0.925