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 2d9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMGD GAVKQGFLYL QQQQTFGKKW RRFGASLYGG SDCALARLEL DATA SEQUENCE QEGPEKPRRC EAARKVIRLS DCLRVAEAGG EASSPRDTSA FFLETKERLY DATA SEQUENCE LLAAPAAERG DWVQAICLLA FSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 2.048 117.746 115.700 -0.003 0.000 2.448 2 S HA 0.248 4.716 4.470 -0.003 0.000 0.320 2 S C 0.038 174.637 174.600 -0.002 0.000 1.071 2 S CA -0.164 58.035 58.200 -0.002 0.000 1.113 2 S CB 1.127 64.326 63.200 -0.002 0.000 0.972 2 S HN 0.074 8.383 8.310 -0.003 0.000 0.465 3 S N 6.803 122.501 115.700 -0.002 0.000 2.327 3 S HA 0.043 4.512 4.470 -0.002 0.000 0.213 3 S C 1.180 175.779 174.600 -0.001 0.000 1.032 3 S CA 1.230 59.429 58.200 -0.002 0.000 0.960 3 S CB 0.512 63.711 63.200 -0.002 0.000 0.900 3 S HN 0.574 8.882 8.310 -0.002 0.000 0.469 4 G N 2.179 110.979 108.800 -0.001 0.000 2.561 4 G HA2 0.026 3.986 3.960 -0.001 0.000 0.208 4 G HA3 0.026 3.986 3.960 -0.001 0.000 0.208 4 G C -0.744 174.155 174.900 -0.000 0.000 1.510 4 G CA -0.145 44.955 45.100 -0.001 0.000 0.941 4 G HN 0.178 8.467 8.290 -0.001 0.000 0.478 5 S N -0.235 115.464 115.700 -0.000 0.000 2.538 5 S HA 0.237 4.707 4.470 0.000 0.000 0.288 5 S C -0.086 174.514 174.600 0.000 0.000 1.108 5 S CA -0.293 57.907 58.200 0.000 0.000 0.971 5 S CB 2.612 65.812 63.200 0.001 0.000 1.041 5 S HN -0.058 8.252 8.310 -0.000 0.000 0.483 6 S N 4.043 119.743 115.700 0.000 0.000 2.541 6 S HA 0.040 4.510 4.470 -0.000 0.000 0.219 6 S C 0.300 174.901 174.600 0.001 0.000 1.025 6 S CA 0.674 58.874 58.200 0.000 0.000 0.917 6 S CB 0.562 63.762 63.200 -0.000 0.000 0.859 6 S HN 0.192 8.503 8.310 0.000 0.000 0.584 7 G N 1.164 109.965 108.800 0.002 0.000 2.770 7 G HA2 -0.203 3.759 3.960 0.004 0.000 0.686 7 G HA3 -0.203 3.759 3.960 0.004 0.000 0.686 7 G C -1.411 173.492 174.900 0.005 0.000 1.180 7 G CA -0.587 44.515 45.100 0.004 0.000 0.767 7 G HN -0.529 7.762 8.290 0.002 0.000 0.646 8 M N 2.205 121.809 119.600 0.007 0.000 2.198 8 M HA 0.012 4.497 4.480 0.009 0.000 0.315 8 M C 0.770 177.077 176.300 0.012 0.000 1.134 8 M CA 0.609 55.915 55.300 0.009 0.000 1.171 8 M CB 0.392 32.998 32.600 0.010 0.000 1.413 8 M HN 0.039 8.333 8.290 0.006 0.000 0.467 9 G N 1.820 110.630 108.800 0.017 0.000 2.302 9 G HA2 -0.079 3.895 3.960 0.023 0.000 0.108 9 G HA3 -0.079 3.889 3.960 0.013 0.000 0.108 9 G C -1.431 173.483 174.900 0.024 0.000 0.930 9 G CA 0.091 45.203 45.100 0.019 0.000 1.168 9 G HN 0.393 8.695 8.290 0.019 0.000 0.398 10 D N 3.386 123.794 120.400 0.013 0.000 2.359 10 D HA -0.030 4.614 4.640 0.006 0.000 0.273 10 D C 0.206 176.518 176.300 0.021 0.000 1.362 10 D CA 0.169 54.173 54.000 0.007 0.000 1.010 10 D CB -1.511 39.282 40.800 -0.011 0.000 1.090 10 D HN 0.038 8.412 8.370 0.007 0.000 0.521 11 G N 0.722 109.553 108.800 0.052 0.000 2.808 11 G HA2 0.041 4.038 3.960 0.061 0.000 0.210 11 G HA3 0.041 4.078 3.960 0.127 0.000 0.210 11 G C -1.105 173.855 174.900 0.101 0.000 1.177 11 G CA 0.015 45.168 45.100 0.089 0.000 0.853 11 G HN -0.114 8.212 8.290 0.061 0.000 0.625 12 A N 0.323 123.209 122.820 0.110 0.000 2.587 12 A HA -0.232 4.132 4.320 0.001 -0.044 0.233 12 A C 0.929 178.450 177.584 -0.106 0.000 1.049 12 A CA 0.596 52.575 52.037 -0.096 0.000 0.754 12 A CB 0.197 18.925 19.000 -0.452 0.000 0.977 12 A HN -0.327 7.920 8.150 0.161 0.000 0.509 13 V N 2.293 122.142 119.914 -0.108 0.000 2.287 13 V HA -0.356 3.723 4.120 -0.068 0.000 0.248 13 V C 0.499 176.495 176.094 -0.164 0.000 1.053 13 V CA 3.017 65.258 62.300 -0.098 0.000 1.027 13 V CB 0.373 32.155 31.823 -0.068 0.000 0.646 13 V HN 0.143 8.270 8.190 -0.105 0.000 0.447 14 K N -2.251 118.016 120.400 -0.222 0.000 2.525 14 K HA 0.217 4.359 4.320 -0.297 0.000 0.254 14 K C -2.342 174.077 176.600 -0.302 0.000 0.934 14 K CA -0.875 55.214 56.287 -0.331 0.000 0.802 14 K CB 2.432 34.616 32.500 -0.527 0.000 1.295 14 K HN -0.751 7.371 8.250 -0.212 0.000 0.433 15 Q N 1.858 121.482 119.800 -0.294 0.000 2.301 15 Q HA 0.207 4.485 4.340 -0.103 0.000 0.267 15 Q C -0.595 175.299 176.000 -0.176 0.000 1.035 15 Q CA -0.817 54.869 55.803 -0.194 0.000 0.856 15 Q CB 3.224 31.840 28.738 -0.205 0.000 1.337 15 Q HN 0.215 8.296 8.270 -0.314 0.000 0.450 16 G N 0.673 109.441 108.800 -0.054 0.000 2.429 16 G HA2 0.029 3.823 3.960 -0.276 0.000 0.300 16 G HA3 0.029 4.200 3.960 0.352 0.000 0.300 16 G C -2.386 172.468 174.900 -0.077 0.000 1.598 16 G CA 0.597 45.692 45.100 -0.009 0.000 0.863 16 G HN -0.278 7.965 8.290 -0.078 0.000 0.614 17 F N 0.920 120.930 119.950 0.099 0.000 2.424 17 F HA 0.067 4.600 4.527 0.010 0.000 0.356 17 F C -0.433 175.197 175.800 -0.282 0.000 1.110 17 F CA -0.344 57.645 58.000 -0.019 0.000 1.161 17 F CB 0.385 39.407 39.000 0.036 0.000 1.115 17 F HN 0.068 8.318 8.300 -0.083 0.000 0.507 18 L N 0.468 121.602 121.223 -0.147 0.000 2.335 18 L HA 0.330 4.202 4.340 -0.780 0.000 0.268 18 L C -1.129 175.495 176.870 -0.411 0.000 1.016 18 L CA -1.456 53.108 54.840 -0.459 0.000 0.805 18 L CB 3.280 45.190 42.059 -0.248 0.000 1.311 18 L HN -0.368 7.891 8.230 0.048 0.000 0.456 19 Y N -4.127 116.217 120.300 0.073 0.000 2.329 19 Y HA 0.318 5.033 4.550 0.009 -0.159 0.328 19 Y C -1.328 174.758 175.900 0.310 0.000 0.992 19 Y CA -2.284 55.872 58.100 0.093 0.000 1.151 19 Y CB 1.160 39.583 38.460 -0.062 0.000 1.150 19 Y HN -0.216 7.907 8.280 -0.262 0.000 0.450 20 L N 2.889 124.404 121.223 0.488 0.000 2.298 20 L HA 0.435 5.014 4.340 0.400 0.000 0.284 20 L C -1.260 175.814 176.870 0.340 0.000 1.013 20 L CA -1.670 53.441 54.840 0.452 0.000 0.824 20 L CB 2.542 44.879 42.059 0.464 0.000 1.221 20 L HN 0.076 8.519 8.230 0.355 0.000 0.418 21 Q N 7.681 127.494 119.800 0.021 0.000 2.289 21 Q HA -0.066 4.154 4.340 -0.448 -0.149 0.273 21 Q C -0.643 175.280 176.000 -0.128 0.000 1.029 21 Q CA 1.492 57.050 55.803 -0.408 0.000 0.896 21 Q CB 0.657 28.805 28.738 -0.984 0.000 1.182 21 Q HN 0.244 8.547 8.270 0.055 0.000 0.385 22 Q N 4.009 123.756 119.800 -0.088 0.000 2.693 22 Q HA 0.341 4.666 4.340 -0.024 0.000 0.306 22 Q C -2.551 173.417 176.000 -0.052 0.000 0.969 22 Q CA -1.299 54.496 55.803 -0.014 0.000 0.757 22 Q CB 4.930 33.726 28.738 0.097 0.000 1.494 22 Q HN 0.447 8.637 8.270 -0.134 0.000 0.459 23 Q N -2.117 117.664 119.800 -0.032 0.000 2.331 23 Q HA 0.401 4.697 4.340 -0.072 0.000 0.272 23 Q C -1.086 174.888 176.000 -0.044 0.000 1.062 23 Q CA -0.566 55.208 55.803 -0.050 0.000 0.806 23 Q CB 2.246 30.960 28.738 -0.041 0.000 1.312 23 Q HN 0.168 8.432 8.270 -0.011 0.000 0.431 24 Q N 4.430 124.181 119.800 -0.081 0.000 2.589 24 Q HA 0.041 4.354 4.340 -0.045 0.000 0.216 24 Q C 0.378 176.314 176.000 -0.106 0.000 0.774 24 Q CA 1.447 57.203 55.803 -0.078 0.000 0.909 24 Q CB 0.636 29.328 28.738 -0.077 0.000 1.283 24 Q HN 0.582 8.778 8.270 -0.124 0.000 0.597 25 T N -0.024 114.395 114.554 -0.225 0.000 2.988 25 T HA 0.152 4.439 4.350 -0.106 0.000 0.240 25 T C -0.063 174.562 174.700 -0.126 0.000 1.014 25 T CA 0.922 62.868 62.100 -0.258 0.000 1.155 25 T CB 0.653 69.200 68.868 -0.534 0.000 0.872 25 T HN 0.148 8.208 8.240 -0.300 0.000 0.440 26 F N -0.959 118.985 119.950 -0.011 0.000 2.769 26 F HA 0.024 4.541 4.527 -0.017 0.000 0.313 26 F C -0.702 175.084 175.800 -0.025 0.000 1.146 26 F CA -1.257 56.733 58.000 -0.016 0.000 0.934 26 F CB 0.676 39.669 39.000 -0.013 0.000 1.283 26 F HN -0.375 7.538 8.300 -0.645 0.000 0.443 27 G N 0.472 109.438 108.800 0.276 0.000 2.915 27 G HA2 -0.284 3.734 3.960 0.097 0.000 0.337 27 G HA3 -0.284 3.812 3.960 0.227 0.000 0.337 27 G C -1.661 173.256 174.900 0.028 0.000 1.477 27 G CA -0.682 44.511 45.100 0.154 0.000 0.916 27 G HN 0.156 8.589 8.290 0.238 0.000 0.550 28 K N 1.328 121.710 120.400 -0.031 0.000 2.334 28 K HA 0.165 4.543 4.320 -0.122 -0.131 0.265 28 K C -0.974 175.510 176.600 -0.194 0.000 1.039 28 K CA -0.496 55.714 56.287 -0.129 0.000 0.920 28 K CB 0.991 33.389 32.500 -0.170 0.000 1.160 28 K HN 0.064 8.305 8.250 -0.015 0.000 0.451 29 K N 3.221 123.508 120.400 -0.188 0.000 2.238 29 K HA 0.375 4.590 4.320 -0.175 0.000 0.239 29 K C -1.166 175.292 176.600 -0.237 0.000 0.987 29 K CA -2.190 53.994 56.287 -0.171 0.000 0.857 29 K CB 3.774 36.239 32.500 -0.059 0.000 1.154 29 K HN -0.488 7.671 8.250 -0.151 0.000 0.439 30 W N -0.477 120.791 121.300 -0.053 0.000 2.283 30 W HA -0.036 4.610 4.660 -0.024 0.000 0.341 30 W C -0.249 176.193 176.519 -0.128 0.000 1.206 30 W CA 0.037 57.339 57.345 -0.072 0.000 1.294 30 W CB 1.195 30.583 29.460 -0.119 0.000 1.154 30 W HN 0.139 8.412 8.180 0.156 0.000 0.613 31 R N 0.347 120.894 120.500 0.079 0.000 2.510 31 R HA 0.219 4.418 4.340 -0.235 0.000 0.287 31 R C -1.702 174.126 176.300 -0.787 0.000 1.084 31 R CA -0.958 54.937 56.100 -0.341 0.000 0.934 31 R CB 3.482 33.598 30.300 -0.306 0.000 1.201 31 R HN -0.066 8.352 8.270 0.247 0.000 0.431 32 R N 4.821 124.984 120.500 -0.562 0.000 2.438 32 R HA 0.339 4.864 4.340 -0.028 -0.203 0.287 32 R C -0.578 175.338 176.300 -0.639 0.000 1.077 32 R CA 0.519 56.415 56.100 -0.340 0.000 1.034 32 R CB 0.815 31.060 30.300 -0.092 0.000 0.993 32 R HN 0.346 8.385 8.270 -0.385 0.000 0.459 33 F N 5.521 125.572 119.950 0.170 0.000 2.617 33 F HA 0.202 4.895 4.527 0.115 -0.096 0.325 33 F C 0.059 175.970 175.800 0.185 0.000 1.179 33 F CA -1.623 56.458 58.000 0.134 0.000 0.965 33 F CB 2.341 41.394 39.000 0.088 0.000 1.232 33 F HN -0.085 8.252 8.300 0.062 0.000 0.461 34 G N 2.671 111.719 108.800 0.413 0.000 2.101 34 G HA2 -0.263 4.074 3.960 0.628 0.000 0.262 34 G HA3 -0.263 3.915 3.960 0.364 0.000 0.262 34 G C -1.735 173.303 174.900 0.231 0.000 1.041 34 G CA 0.556 45.899 45.100 0.405 0.000 1.002 34 G HN 0.578 9.095 8.290 0.378 0.000 0.403 35 A N 6.322 129.228 122.820 0.143 0.000 2.312 35 A HA 1.035 5.622 4.320 0.062 -0.229 0.328 35 A C -1.259 176.335 177.584 0.018 0.000 1.158 35 A CA -1.693 50.371 52.037 0.046 0.000 0.821 35 A CB 3.004 21.962 19.000 -0.071 0.000 1.170 35 A HN -0.517 7.725 8.150 0.153 0.000 0.490 36 S N -0.090 115.600 115.700 -0.017 0.000 2.677 36 S HA 0.294 4.666 4.470 -0.163 0.000 0.283 36 S C -1.643 172.740 174.600 -0.361 0.000 1.159 36 S CA -0.020 58.056 58.200 -0.207 0.000 1.001 36 S CB 3.076 66.136 63.200 -0.233 0.000 1.032 36 S HN -0.125 8.188 8.310 0.005 0.000 0.487 37 L N 6.508 127.537 121.223 -0.323 0.000 2.260 37 L HA 0.192 4.490 4.340 -0.070 0.000 0.289 37 L C -2.196 174.419 176.870 -0.424 0.000 1.057 37 L CA -0.338 54.383 54.840 -0.198 0.000 0.811 37 L CB 1.320 43.405 42.059 0.044 0.000 1.184 37 L HN 0.176 8.263 8.230 -0.238 0.000 0.429 38 Y N 4.276 124.608 120.300 0.053 0.000 2.562 38 Y HA 0.266 4.829 4.550 0.022 0.000 0.343 38 Y C -0.095 175.820 175.900 0.026 0.000 1.025 38 Y CA -1.239 56.879 58.100 0.029 0.000 1.082 38 Y CB 3.660 42.133 38.460 0.021 0.000 1.264 38 Y HN -0.429 7.889 8.280 0.063 0.000 0.478 39 G N -1.755 107.160 108.800 0.191 0.000 2.332 39 G HA2 -0.220 3.798 3.960 0.097 0.000 0.265 39 G HA3 -0.220 3.794 3.960 0.091 0.000 0.265 39 G C -0.961 173.983 174.900 0.072 0.000 1.329 39 G CA -0.066 45.098 45.100 0.107 0.000 0.949 39 G HN -0.087 8.339 8.290 0.226 0.000 0.476 40 G N -1.036 107.794 108.800 0.050 0.000 2.385 40 G HA2 -0.252 3.725 3.960 0.029 0.000 0.294 40 G HA3 -0.252 3.726 3.960 0.031 0.000 0.294 40 G C -1.068 173.850 174.900 0.030 0.000 1.070 40 G CA 0.526 45.646 45.100 0.034 0.000 1.172 40 G HN 0.072 8.391 8.290 0.049 0.000 0.516 41 S N -0.610 115.106 115.700 0.027 0.000 2.705 41 S HA 0.164 4.645 4.470 0.018 0.000 0.280 41 S C -0.532 174.077 174.600 0.015 0.000 1.174 41 S CA -1.106 57.106 58.200 0.020 0.000 0.823 41 S CB 2.338 65.550 63.200 0.020 0.000 1.162 41 S HN -0.345 7.982 8.310 0.028 0.000 0.487 42 D N 0.723 121.130 120.400 0.011 0.000 2.106 42 D HA 0.084 4.730 4.640 0.009 0.000 0.203 42 D C 0.757 177.061 176.300 0.007 0.000 0.977 42 D CA 2.100 56.105 54.000 0.008 0.000 0.844 42 D CB 0.330 41.134 40.800 0.006 0.000 1.002 42 D HN 0.322 8.698 8.370 0.010 0.000 0.461 43 C N 0.660 119.963 119.300 0.005 0.000 2.543 43 C HA 0.135 4.596 4.460 0.003 0.000 0.289 43 C C -0.338 174.654 174.990 0.004 0.000 1.368 43 C CA 0.455 59.475 59.018 0.003 0.000 1.778 43 C CB -0.003 27.737 27.740 -0.000 0.000 2.155 43 C HN -0.288 7.945 8.230 0.005 0.000 0.529 44 A N 1.961 124.783 122.820 0.004 0.000 2.546 44 A HA -0.039 4.280 4.320 -0.002 0.000 0.243 44 A C -1.934 175.659 177.584 0.015 0.000 1.063 44 A CA 0.744 52.783 52.037 0.005 0.000 0.757 44 A CB 0.192 19.193 19.000 0.003 0.000 0.991 44 A HN -0.044 8.108 8.150 0.003 0.000 0.503 45 L N -1.679 119.553 121.223 0.016 0.000 2.400 45 L HA 0.314 4.669 4.340 0.025 0.000 0.264 45 L C -0.055 176.841 176.870 0.044 0.000 1.061 45 L CA -1.771 53.084 54.840 0.024 0.000 0.799 45 L CB 0.829 42.897 42.059 0.014 0.000 1.240 45 L HN -0.381 7.854 8.230 0.008 0.000 0.461 46 A N 0.055 122.906 122.820 0.051 0.000 2.363 46 A HA 0.188 4.645 4.320 0.109 -0.072 0.270 46 A C -0.880 176.750 177.584 0.077 0.000 1.121 46 A CA -0.661 51.424 52.037 0.079 0.000 0.800 46 A CB 0.747 19.789 19.000 0.071 0.000 1.052 46 A HN 0.216 8.389 8.150 0.039 0.000 0.493 47 R N -1.127 119.445 120.500 0.120 0.000 2.643 47 R HA 0.248 4.714 4.340 0.069 -0.085 0.269 47 R C -2.521 173.871 176.300 0.152 0.000 1.037 47 R CA -0.881 55.282 56.100 0.106 0.000 0.894 47 R CB 2.810 33.157 30.300 0.079 0.000 1.238 47 R HN -0.268 8.106 8.270 0.174 0.000 0.459 48 L N 2.952 124.230 121.223 0.091 0.000 2.272 48 L HA 0.547 5.118 4.340 0.092 -0.175 0.289 48 L C -1.161 175.755 176.870 0.077 0.000 1.032 48 L CA -1.107 53.777 54.840 0.072 0.000 0.810 48 L CB 2.374 44.437 42.059 0.007 0.000 1.205 48 L HN -0.011 8.254 8.230 0.057 0.000 0.422 49 E N 5.220 125.503 120.200 0.137 0.000 2.242 49 E HA 0.351 4.743 4.350 0.071 0.000 0.275 49 E C -1.658 174.989 176.600 0.078 0.000 1.002 49 E CA -1.555 54.918 56.400 0.123 0.000 0.841 49 E CB 2.806 32.644 29.700 0.230 0.000 1.109 49 E HN -0.284 8.180 8.360 0.173 0.000 0.394 50 L N 0.000 121.247 121.223 0.040 0.000 2.393 50 L HA 0.610 5.233 4.340 0.099 -0.224 0.260 50 L C -1.046 175.841 176.870 0.027 0.000 1.002 50 L CA -1.553 53.311 54.840 0.039 0.000 0.818 50 L CB 4.209 46.245 42.059 -0.039 0.000 1.369 50 L HN -0.207 8.034 8.230 0.019 0.000 0.412 51 Q N -0.840 119.014 119.800 0.090 0.000 2.309 51 Q HA 0.384 4.739 4.340 0.025 0.000 0.270 51 Q C -1.431 174.636 176.000 0.112 0.000 1.023 51 Q CA -1.076 54.778 55.803 0.086 0.000 0.758 51 Q CB 2.564 31.386 28.738 0.141 0.000 1.247 51 Q HN 0.257 8.638 8.270 0.184 0.000 0.455 52 E N 5.104 125.286 120.200 -0.030 0.000 2.280 52 E HA 0.142 4.539 4.350 0.078 0.000 0.261 52 E C -0.805 175.865 176.600 0.116 0.000 1.088 52 E CA -0.696 55.690 56.400 -0.023 0.000 0.915 52 E CB 1.612 31.185 29.700 -0.211 0.000 1.141 52 E HN 0.304 8.627 8.360 -0.061 0.000 0.433 53 G N 1.744 110.646 108.800 0.171 0.000 4.662 53 G HA2 0.302 4.317 3.960 0.091 0.000 0.328 53 G HA3 0.302 4.342 3.960 0.132 0.000 0.328 53 G C -1.756 173.187 174.900 0.072 0.000 1.451 53 G CA -0.631 44.539 45.100 0.117 0.000 1.154 53 G HN 0.225 8.663 8.290 0.247 0.000 0.547 54 P HA 0.228 4.660 4.420 0.021 0.000 0.296 54 P C -0.781 176.531 177.300 0.020 0.000 1.295 54 P CA -0.462 62.651 63.100 0.022 0.000 0.754 54 P CB 1.879 33.583 31.700 0.007 0.000 1.311 55 E N -1.541 118.666 120.200 0.011 0.000 2.279 55 E HA 0.086 4.443 4.350 0.012 0.000 0.199 55 E C -0.383 176.222 176.600 0.007 0.000 0.893 55 E CA 1.351 57.757 56.400 0.009 0.000 0.978 55 E CB 0.293 29.996 29.700 0.006 0.000 0.964 55 E HN 0.434 8.799 8.360 0.007 0.000 0.486 56 K N -2.039 118.364 120.400 0.005 0.000 2.587 56 K HA 0.253 4.575 4.320 0.005 0.000 0.276 56 K C -2.806 173.795 176.600 0.001 0.000 0.956 56 K CA -1.856 54.433 56.287 0.004 0.000 0.857 56 K CB 0.517 33.019 32.500 0.003 0.000 1.431 56 K HN -0.669 7.583 8.250 0.003 0.000 0.420 57 P HA 0.156 4.716 4.420 -0.003 -0.142 0.266 57 P C -1.087 176.212 177.300 -0.002 0.000 1.419 57 P CA -0.144 62.955 63.100 -0.002 0.000 1.112 57 P CB -0.110 31.590 31.700 -0.001 0.000 1.438 58 R N 5.074 125.572 120.500 -0.003 0.000 2.125 58 R HA 0.031 4.370 4.340 -0.002 0.000 0.195 58 R C 1.205 177.503 176.300 -0.003 0.000 1.138 58 R CA 0.724 56.823 56.100 -0.002 0.000 1.123 58 R CB 1.149 31.448 30.300 -0.002 0.000 1.049 58 R HN 0.215 8.482 8.270 -0.003 0.000 0.503 59 R N -2.797 117.700 120.500 -0.005 0.000 2.223 59 R HA 0.017 4.354 4.340 -0.004 0.000 0.198 59 R C -0.111 176.185 176.300 -0.007 0.000 0.984 59 R CA 0.888 56.985 56.100 -0.006 0.000 1.018 59 R CB 0.143 30.439 30.300 -0.006 0.000 0.945 59 R HN 0.355 8.621 8.270 -0.005 0.000 0.479 60 C N -0.028 119.267 119.300 -0.008 0.000 2.832 60 C HA 0.126 4.582 4.460 -0.008 0.000 0.383 60 C C 0.318 175.303 174.990 -0.009 0.000 1.046 60 C CA -1.095 57.917 59.018 -0.009 0.000 1.242 60 C CB 2.459 30.191 27.740 -0.013 0.000 1.693 60 C HN -0.458 7.768 8.230 -0.007 0.000 0.497 61 E N 5.934 126.129 120.200 -0.007 0.000 2.070 61 E HA -0.301 4.047 4.350 -0.004 0.000 0.197 61 E C -0.575 176.021 176.600 -0.007 0.000 1.004 61 E CA 2.455 58.851 56.400 -0.006 0.000 0.805 61 E CB 0.207 29.904 29.700 -0.005 0.000 0.744 61 E HN 0.497 8.852 8.360 -0.007 0.000 0.451 62 A N -1.225 121.589 122.820 -0.010 0.000 2.291 62 A HA 0.240 4.555 4.320 -0.009 0.000 0.311 62 A C -1.587 175.986 177.584 -0.018 0.000 1.224 62 A CA -0.654 51.376 52.037 -0.012 0.000 0.821 62 A CB 0.662 19.656 19.000 -0.011 0.000 1.172 62 A HN -0.072 8.072 8.150 -0.010 0.000 0.494 63 A N 5.720 128.527 122.820 -0.021 0.000 2.910 63 A HA 0.219 4.517 4.320 -0.036 0.000 0.316 63 A C -1.315 176.240 177.584 -0.049 0.000 1.493 63 A CA -0.484 51.532 52.037 -0.036 0.000 1.150 63 A CB -0.307 18.672 19.000 -0.036 0.000 1.159 63 A HN 0.518 8.658 8.150 -0.016 0.000 0.526 64 R N 1.294 121.765 120.500 -0.048 0.000 2.668 64 R HA 0.263 4.569 4.340 -0.057 0.000 0.279 64 R C -0.356 175.898 176.300 -0.076 0.000 0.976 64 R CA -0.720 55.347 56.100 -0.053 0.000 0.978 64 R CB 2.216 32.496 30.300 -0.032 0.000 1.133 64 R HN -0.270 7.976 8.270 -0.040 0.000 0.484 65 K N 4.390 124.733 120.400 -0.095 0.000 2.640 65 K HA 0.224 4.481 4.320 -0.105 0.000 0.245 65 K C -2.399 174.144 176.600 -0.095 0.000 0.962 65 K CA -0.409 55.806 56.287 -0.121 0.000 0.896 65 K CB 1.199 33.577 32.500 -0.204 0.000 1.147 65 K HN 0.286 8.486 8.250 -0.083 0.000 0.445 66 V N 5.357 125.226 119.914 -0.074 0.000 2.604 66 V HA 0.485 4.738 4.120 -0.038 -0.156 0.305 66 V C -1.008 175.048 176.094 -0.063 0.000 1.043 66 V CA -1.676 60.596 62.300 -0.047 0.000 0.888 66 V CB 2.736 34.550 31.823 -0.015 0.000 0.995 66 V HN 0.226 8.374 8.190 -0.071 0.000 0.429 67 I N 9.193 129.727 120.570 -0.059 0.000 2.428 67 I HA 0.225 4.360 4.170 -0.060 0.000 0.279 67 I C -0.968 175.142 176.117 -0.011 0.000 1.040 67 I CA -1.611 59.653 61.300 -0.060 0.000 1.171 67 I CB 0.438 38.371 38.000 -0.113 0.000 1.312 67 I HN 0.674 8.859 8.210 -0.041 0.000 0.470 68 R N 7.559 128.057 120.500 -0.003 0.000 2.638 68 R HA -0.157 4.194 4.340 0.017 0.000 0.351 68 R C 1.092 177.394 176.300 0.003 0.000 0.871 68 R CA 0.217 56.320 56.100 0.006 0.000 1.091 68 R CB -1.084 29.215 30.300 -0.001 0.000 0.900 68 R HN 0.655 8.920 8.270 -0.008 0.000 0.405 69 L N 5.533 126.766 121.223 0.016 0.000 2.021 69 L HA -0.383 3.973 4.340 0.027 0.000 0.215 69 L C 2.619 179.458 176.870 -0.051 0.000 1.074 69 L CA 3.381 58.227 54.840 0.011 0.000 0.760 69 L CB -0.407 41.677 42.059 0.042 0.000 0.889 69 L HN 0.322 8.570 8.230 0.031 0.000 0.433 70 S N -2.823 112.847 115.700 -0.050 0.000 2.420 70 S HA -0.363 4.192 4.470 -0.135 -0.166 0.237 70 S C 0.943 175.473 174.600 -0.117 0.000 1.023 70 S CA 2.721 60.865 58.200 -0.093 0.000 0.991 70 S CB -0.221 62.949 63.200 -0.049 0.000 0.792 70 S HN -0.090 8.206 8.310 -0.019 0.003 0.488 71 D N -1.224 119.134 120.400 -0.070 0.000 2.183 71 D HA -0.076 4.533 4.640 -0.052 0.000 0.203 71 D C 0.569 176.828 176.300 -0.069 0.000 0.969 71 D CA 1.465 55.434 54.000 -0.050 0.000 0.842 71 D CB 0.521 41.317 40.800 -0.007 0.000 0.957 71 D HN -0.066 8.101 8.370 -0.044 0.177 0.484 72 C N 1.159 120.407 119.300 -0.086 0.000 2.447 72 C HA -0.306 4.398 4.460 0.039 -0.220 0.402 72 C C 1.035 175.915 174.990 -0.183 0.000 1.473 72 C CA 1.829 60.805 59.018 -0.070 0.000 1.402 72 C CB -1.347 26.371 27.740 -0.037 0.000 2.435 72 C HN -0.031 8.010 8.230 -0.076 0.143 0.626 73 L N 5.738 126.942 121.223 -0.031 0.000 2.141 73 L HA -0.198 4.097 4.340 -0.075 0.000 0.209 73 L C 0.520 177.467 176.870 0.128 0.000 1.094 73 L CA 2.085 56.921 54.840 -0.006 0.000 0.763 73 L CB 0.256 42.336 42.059 0.034 0.000 0.908 73 L HN 0.630 8.782 8.230 0.029 0.095 0.437 74 R N -3.973 116.683 120.500 0.261 0.000 2.664 74 R HA 0.137 4.953 4.340 0.794 0.000 0.260 74 R C -2.932 173.621 176.300 0.422 0.000 1.062 74 R CA -0.809 55.559 56.100 0.446 0.000 0.902 74 R CB 2.925 33.361 30.300 0.227 0.000 1.258 74 R HN -0.810 7.565 8.270 0.206 0.018 0.465 75 V N -0.516 119.633 119.914 0.392 0.000 3.007 75 V HA 0.633 5.091 4.120 0.366 -0.119 0.311 75 V C -2.775 173.438 176.094 0.199 0.000 1.120 75 V CA -2.716 59.778 62.300 0.323 0.000 0.980 75 V CB 3.856 35.906 31.823 0.378 0.000 1.033 75 V HN 0.282 8.649 8.190 0.295 0.000 0.429 76 A N 2.446 125.453 122.820 0.311 0.000 2.564 76 A HA 0.430 4.841 4.320 0.152 0.000 0.288 76 A C -2.541 175.251 177.584 0.346 0.000 1.164 76 A CA -1.003 51.197 52.037 0.272 0.000 0.712 76 A CB 3.241 22.387 19.000 0.243 0.000 1.303 76 A HN -0.131 8.284 8.150 0.442 0.000 0.418 77 E N -1.447 118.913 120.200 0.266 0.000 2.145 77 E HA 0.214 4.729 4.350 0.274 0.000 0.262 77 E C -1.180 175.552 176.600 0.220 0.000 0.883 77 E CA -1.321 55.218 56.400 0.232 0.000 0.748 77 E CB 1.003 30.791 29.700 0.147 0.000 1.140 77 E HN 0.213 8.699 8.360 0.210 0.000 0.417 78 A N 5.176 128.105 122.820 0.183 0.000 2.252 78 A HA 0.260 4.697 4.320 0.195 0.000 0.305 78 A C -0.200 177.435 177.584 0.085 0.000 1.097 78 A CA -0.964 51.148 52.037 0.125 0.000 0.849 78 A CB 1.027 20.004 19.000 -0.038 0.000 1.142 78 A HN 0.604 8.760 8.150 0.167 0.094 0.499 79 G N -4.768 104.074 108.800 0.071 0.000 3.707 79 G HA2 0.075 4.067 3.960 0.054 0.000 0.286 79 G HA3 0.075 4.067 3.960 0.054 0.000 0.286 79 G C -0.143 174.776 174.900 0.030 0.000 1.112 79 G CA -0.513 44.619 45.100 0.052 0.000 0.861 79 G HN -0.064 8.276 8.290 0.082 0.000 0.534 80 G N -0.324 108.483 108.800 0.012 0.000 2.298 80 G HA2 -0.286 3.651 3.960 -0.038 0.000 0.287 80 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.287 80 G C 0.070 174.974 174.900 0.007 0.000 1.075 80 G CA 0.457 45.549 45.100 -0.012 0.000 0.960 80 G HN -0.270 7.942 8.290 0.009 0.083 0.502 81 E N -1.225 118.990 120.200 0.026 0.000 2.250 81 E HA -0.139 4.235 4.350 0.040 0.000 0.192 81 E C 0.649 177.288 176.600 0.065 0.000 0.986 81 E CA 0.662 57.090 56.400 0.046 0.000 0.849 81 E CB 0.305 30.042 29.700 0.062 0.000 0.797 81 E HN 0.115 8.487 8.360 0.020 0.000 0.482 82 A N -0.324 122.545 122.820 0.082 0.000 2.407 82 A HA -0.066 4.328 4.320 0.122 0.000 0.257 82 A C 0.819 178.525 177.584 0.204 0.000 1.131 82 A CA 0.186 52.316 52.037 0.155 0.000 0.803 82 A CB -0.064 19.084 19.000 0.247 0.000 1.083 82 A HN -0.178 8.003 8.150 0.052 0.000 0.512 83 S N -0.890 114.983 115.700 0.288 0.000 2.423 83 S HA -0.337 4.243 4.470 0.183 0.000 0.238 83 S C -0.041 174.779 174.600 0.365 0.000 1.028 83 S CA 1.096 59.483 58.200 0.312 0.000 1.000 83 S CB 0.037 63.416 63.200 0.298 0.000 0.797 83 S HN 0.224 8.689 8.310 0.258 0.000 0.487 84 S N 1.551 117.492 115.700 0.402 0.000 2.536 84 S HA -0.091 3.923 4.470 -0.760 0.000 0.290 84 S C -1.528 172.970 174.600 -0.169 0.000 1.302 84 S CA -0.213 57.804 58.200 -0.305 0.000 1.037 84 S CB -0.357 62.459 63.200 -0.640 0.000 0.804 84 S HN -0.510 8.175 8.310 0.680 0.033 0.506 85 P HA 0.034 4.403 4.420 -0.084 0.000 0.272 85 P C -0.603 176.629 177.300 -0.114 0.000 1.223 85 P CA -0.419 62.592 63.100 -0.148 0.000 0.784 85 P CB 0.748 32.337 31.700 -0.184 0.000 0.923 86 R N 1.495 121.957 120.500 -0.063 0.000 2.840 86 R HA -0.207 4.112 4.340 -0.035 0.000 0.282 86 R C 0.314 176.590 176.300 -0.040 0.000 1.133 86 R CA 1.111 57.187 56.100 -0.040 0.000 1.208 86 R CB 0.299 30.587 30.300 -0.021 0.000 1.160 86 R HN 0.062 8.301 8.270 -0.051 0.000 0.576 87 D N -4.433 115.955 120.400 -0.020 0.000 3.017 87 D HA -0.226 4.413 4.640 -0.002 0.000 0.220 87 D C -1.451 174.847 176.300 -0.003 0.000 1.141 87 D CA 1.322 55.316 54.000 -0.010 0.000 0.848 87 D CB -0.657 40.135 40.800 -0.013 0.000 1.102 87 D HN 0.370 8.732 8.370 -0.013 0.000 0.427 88 T N -8.445 106.105 114.554 -0.006 0.000 2.778 88 T HA 0.575 4.946 4.350 0.035 0.000 0.293 88 T C -1.438 173.274 174.700 0.020 0.000 1.144 88 T CA -2.164 59.944 62.100 0.012 0.000 1.010 88 T CB 3.399 72.262 68.868 -0.007 0.000 1.325 88 T HN -0.857 7.344 8.240 -0.014 0.029 0.515 89 S N 0.620 116.348 115.700 0.047 0.000 2.789 89 S HA 0.365 4.859 4.470 0.041 0.000 0.286 89 S C -1.224 173.433 174.600 0.094 0.000 1.153 89 S CA -0.548 57.690 58.200 0.062 0.000 1.084 89 S CB 1.789 65.036 63.200 0.078 0.000 1.036 89 S HN 0.512 8.762 8.310 0.069 0.101 0.484 90 A N 4.432 127.276 122.820 0.040 0.000 2.304 90 A HA 0.610 5.050 4.320 0.070 -0.078 0.271 90 A C -1.693 175.940 177.584 0.081 0.000 1.091 90 A CA -0.477 51.566 52.037 0.009 0.000 0.812 90 A CB 1.344 20.267 19.000 -0.130 0.000 1.056 90 A HN 0.303 8.555 8.150 0.007 -0.098 0.489 91 F N -4.638 115.250 119.950 -0.103 0.000 2.588 91 F HA 0.456 5.122 4.527 -0.007 -0.143 0.314 91 F C -2.613 173.127 175.800 -0.099 0.000 1.069 91 F CA -2.787 55.183 58.000 -0.050 0.000 0.931 91 F CB 2.581 41.589 39.000 0.012 0.000 1.260 91 F HN -0.249 7.854 8.300 -0.329 0.000 0.465 92 F N -1.414 118.618 119.950 0.137 0.000 2.385 92 F HA 0.162 4.664 4.527 -0.042 0.000 0.336 92 F C -0.685 175.212 175.800 0.163 0.000 1.100 92 F CA -0.192 57.846 58.000 0.064 0.000 1.116 92 F CB 2.413 41.467 39.000 0.090 0.000 1.166 92 F HN 0.463 8.906 8.300 0.457 0.131 0.511 93 L N 3.703 125.117 121.223 0.318 0.000 2.504 93 L HA 0.337 4.895 4.340 0.364 0.000 0.265 93 L C -2.714 174.325 176.870 0.283 0.000 0.975 93 L CA -0.478 54.550 54.840 0.314 0.000 0.864 93 L CB 2.915 45.139 42.059 0.275 0.000 1.212 93 L HN 0.252 8.658 8.230 0.293 0.000 0.416 94 E N 7.179 127.528 120.200 0.248 0.000 2.175 94 E HA 0.365 4.809 4.350 0.156 0.000 0.278 94 E C -1.567 175.126 176.600 0.154 0.000 0.969 94 E CA -1.558 54.946 56.400 0.174 0.000 0.796 94 E CB 3.494 33.271 29.700 0.129 0.000 1.104 94 E HN 0.482 9.005 8.360 0.271 0.000 0.395 95 T N 2.598 117.238 114.554 0.144 0.000 2.893 95 T HA 0.462 4.864 4.350 0.086 0.000 0.293 95 T C 0.544 175.291 174.700 0.078 0.000 1.027 95 T CA -2.759 59.415 62.100 0.124 0.000 0.988 95 T CB 2.809 71.796 68.868 0.199 0.000 1.043 95 T HN 0.345 8.662 8.240 0.128 0.000 0.461 96 K N 2.920 123.349 120.400 0.049 0.000 2.184 96 K HA -0.483 3.850 4.320 0.021 0.000 0.210 96 K C 1.419 178.038 176.600 0.032 0.000 1.048 96 K CA 4.065 60.370 56.287 0.030 0.000 0.931 96 K CB -0.433 32.079 32.500 0.020 0.000 0.718 96 K HN 0.482 9.009 8.250 0.040 -0.253 0.465 97 E N -2.704 117.531 120.200 0.059 0.000 2.001 97 E HA -0.175 4.196 4.350 0.034 0.000 0.193 97 E C 0.371 176.972 176.600 0.001 0.000 0.994 97 E CA 1.730 58.163 56.400 0.054 0.000 0.815 97 E CB 1.087 30.859 29.700 0.121 0.000 0.770 97 E HN -0.058 8.327 8.360 0.084 0.025 0.453 98 R N -7.280 113.201 120.500 -0.032 0.000 2.826 98 R HA 0.172 4.443 4.340 -0.114 0.000 0.269 98 R C -2.701 173.449 176.300 -0.250 0.000 1.031 98 R CA -1.391 54.597 56.100 -0.188 0.000 0.900 98 R CB 1.618 31.718 30.300 -0.332 0.000 1.318 98 R HN -0.576 7.736 8.270 0.070 0.000 0.447 99 L N 0.231 121.278 121.223 -0.292 0.000 2.272 99 L HA 0.409 4.864 4.340 -0.020 -0.127 0.289 99 L C -1.400 175.290 176.870 -0.301 0.000 1.032 99 L CA -0.534 54.211 54.840 -0.158 0.000 0.810 99 L CB 1.446 43.490 42.059 -0.025 0.000 1.205 99 L HN 0.168 8.233 8.230 -0.276 0.000 0.422 100 Y N 6.115 126.441 120.300 0.044 0.000 2.331 100 Y HA 0.106 4.650 4.550 -0.010 0.000 0.338 100 Y C -1.003 174.864 175.900 -0.055 0.000 0.976 100 Y CA -1.292 56.807 58.100 -0.002 0.000 1.137 100 Y CB 1.870 40.330 38.460 0.000 0.000 1.172 100 Y HN 0.782 9.191 8.280 0.216 0.000 0.478 101 L N 6.322 127.567 121.223 0.038 0.000 2.287 101 L HA 0.311 4.511 4.340 -0.233 0.000 0.280 101 L C -1.837 175.023 176.870 -0.017 0.000 1.055 101 L CA -0.995 53.785 54.840 -0.099 0.000 0.863 101 L CB 0.124 42.126 42.059 -0.094 0.000 1.245 101 L HN 0.504 8.760 8.230 0.042 0.000 0.432 102 L N 5.644 126.702 121.223 -0.275 0.000 2.387 102 L HA 0.722 5.402 4.340 0.360 -0.124 0.266 102 L C -1.034 175.672 176.870 -0.274 0.000 1.059 102 L CA -1.220 53.531 54.840 -0.148 0.000 0.801 102 L CB 2.885 44.737 42.059 -0.346 0.000 1.223 102 L HN -0.411 7.461 8.230 -0.597 0.000 0.456 103 A N -1.181 121.591 122.820 -0.080 0.000 2.365 103 A HA 0.747 4.997 4.320 -0.117 0.000 0.318 103 A C -2.572 175.054 177.584 0.070 0.000 1.091 103 A CA -1.779 50.193 52.037 -0.109 0.000 0.763 103 A CB 2.712 21.407 19.000 -0.509 0.000 1.248 103 A HN 0.323 8.531 8.150 0.097 0.000 0.442 104 A N 0.366 123.267 122.820 0.135 0.000 2.498 104 A HA 0.630 4.867 4.320 -0.138 0.000 0.298 104 A C -2.842 174.829 177.584 0.144 0.000 1.075 104 A CA -3.222 48.861 52.037 0.077 0.000 0.714 104 A CB 2.364 21.415 19.000 0.085 0.000 1.299 104 A HN -0.304 7.930 8.150 0.139 0.000 0.407 105 P HA 0.152 4.649 4.420 0.128 0.000 0.271 105 P C 0.366 177.731 177.300 0.108 0.000 1.226 105 P CA -0.049 63.135 63.100 0.139 0.000 0.765 105 P CB 1.239 33.026 31.700 0.145 0.000 0.835 106 A N 5.347 128.214 122.820 0.077 0.000 2.104 106 A HA -0.470 3.891 4.320 0.069 0.000 0.223 106 A C 1.246 178.857 177.584 0.046 0.000 1.164 106 A CA 3.052 55.125 52.037 0.059 0.000 0.659 106 A CB -0.560 18.464 19.000 0.040 0.000 0.808 106 A HN 0.670 8.861 8.150 0.069 0.000 0.465 107 A N -3.003 119.843 122.820 0.043 0.000 1.872 107 A HA -0.204 4.118 4.320 0.003 0.000 0.214 107 A C 2.136 179.716 177.584 -0.006 0.000 1.187 107 A CA 2.628 54.674 52.037 0.015 0.000 0.614 107 A CB -0.698 18.311 19.000 0.015 0.000 0.826 107 A HN 0.092 8.216 8.150 0.056 0.059 0.442 108 E N -2.025 118.192 120.200 0.028 0.000 2.060 108 E HA -0.147 4.097 4.350 -0.177 0.000 0.189 108 E C 2.427 179.064 176.600 0.063 0.000 0.974 108 E CA 2.042 58.423 56.400 -0.030 0.000 0.808 108 E CB -0.127 29.626 29.700 0.088 0.000 0.768 108 E HN -0.381 7.944 8.360 0.074 0.079 0.453 109 R N 0.012 120.639 120.500 0.211 0.000 2.191 109 R HA -0.460 4.031 4.340 0.250 0.000 0.248 109 R C 2.120 178.473 176.300 0.089 0.000 1.127 109 R CA 3.278 59.488 56.100 0.182 0.000 0.943 109 R CB -0.495 29.884 30.300 0.133 0.000 0.891 109 R HN 0.540 8.823 8.270 0.199 0.107 0.439 110 G N -2.909 105.913 108.800 0.037 0.000 2.624 110 G HA2 -0.394 3.576 3.960 0.016 0.000 0.221 110 G HA3 -0.394 3.559 3.960 -0.013 0.000 0.221 110 G C 1.489 176.371 174.900 -0.030 0.000 1.169 110 G CA 2.464 47.565 45.100 0.002 0.000 0.771 110 G HN -0.362 7.952 8.290 0.041 0.000 0.598 111 D N 2.881 123.225 120.400 -0.093 0.000 2.103 111 D HA -0.061 4.509 4.640 -0.118 0.000 0.199 111 D C 2.024 178.244 176.300 -0.134 0.000 0.978 111 D CA 3.957 57.860 54.000 -0.162 0.000 0.829 111 D CB 0.023 40.649 40.800 -0.290 0.000 0.981 111 D HN -0.454 7.855 8.370 -0.109 -0.004 0.464 112 W N -0.098 121.107 121.300 -0.159 0.000 2.274 112 W HA -0.559 3.974 4.660 -0.211 0.000 0.333 112 W C 2.191 178.581 176.519 -0.216 0.000 1.290 112 W CA 3.300 60.505 57.345 -0.232 0.000 1.208 112 W CB -0.013 29.229 29.460 -0.363 0.000 1.155 112 W HN 0.222 8.198 8.180 -0.156 0.111 0.462 113 V N -2.865 117.091 119.914 0.070 0.000 2.277 113 V HA -0.728 3.382 4.120 -0.015 0.000 0.253 113 V C 1.989 178.098 176.094 0.026 0.000 1.067 113 V CA 5.369 67.678 62.300 0.016 0.000 1.047 113 V CB -0.405 31.435 31.823 0.029 0.000 0.649 113 V HN -0.158 8.081 8.190 0.080 0.000 0.447 114 Q N -0.902 118.904 119.800 0.010 0.000 1.985 114 Q HA -0.487 3.846 4.340 -0.013 0.000 0.207 114 Q C 2.170 178.176 176.000 0.010 0.000 0.996 114 Q CA 3.407 59.206 55.803 -0.007 0.000 0.851 114 Q CB -0.107 28.613 28.738 -0.030 0.000 0.921 114 Q HN -0.704 7.569 8.270 0.007 0.001 0.418 115 A N -0.538 122.285 122.820 0.005 0.000 1.851 115 A HA -0.339 3.984 4.320 0.005 0.000 0.216 115 A C 2.128 179.763 177.584 0.086 0.000 1.195 115 A CA 3.103 55.152 52.037 0.020 0.000 0.622 115 A CB -0.830 18.154 19.000 -0.026 0.000 0.831 115 A HN 0.210 8.347 8.150 -0.021 0.000 0.444 116 I N -1.640 119.009 120.570 0.131 0.000 2.113 116 I HA -0.671 3.597 4.170 0.164 0.000 0.242 116 I C 1.788 178.041 176.117 0.226 0.000 1.064 116 I CA 4.701 66.100 61.300 0.165 0.000 1.320 116 I CB -0.054 38.026 38.000 0.133 0.000 1.028 116 I HN 0.235 8.534 8.210 0.148 0.000 0.406 117 C N -1.616 117.785 119.300 0.168 0.000 2.419 117 C HA -0.392 4.266 4.460 0.330 0.000 0.281 117 C C 2.534 177.634 174.990 0.183 0.000 1.336 117 C CA 4.658 63.756 59.018 0.132 0.000 1.770 117 C CB -0.410 27.256 27.740 -0.124 0.000 1.929 117 C HN 0.111 8.290 8.230 0.101 0.112 0.509 118 L N -1.150 120.145 121.223 0.121 0.000 2.179 118 L HA -0.337 4.055 4.340 0.087 0.000 0.208 118 L C 0.953 177.898 176.870 0.125 0.000 1.096 118 L CA 2.734 57.633 54.840 0.097 0.000 0.779 118 L CB 0.098 42.187 42.059 0.049 0.000 0.922 118 L HN -0.310 7.822 8.230 0.097 0.156 0.443 119 L N -2.442 118.865 121.223 0.139 0.000 2.187 119 L HA -0.204 4.189 4.340 0.088 0.000 0.197 119 L C 2.120 179.063 176.870 0.121 0.000 1.090 119 L CA 2.449 57.356 54.840 0.112 0.000 0.781 119 L CB -0.178 41.936 42.059 0.091 0.000 0.956 119 L HN 0.077 8.295 8.230 0.149 0.101 0.463 120 A N -0.742 122.168 122.820 0.152 0.000 1.971 120 A HA -0.294 3.920 4.320 -0.047 0.078 0.222 120 A C 0.766 178.255 177.584 -0.158 0.000 1.182 120 A CA 2.911 54.955 52.037 0.011 0.000 0.649 120 A CB -0.292 18.747 19.000 0.064 0.000 0.818 120 A HN 0.346 8.523 8.150 0.188 0.086 0.458 121 F N -5.755 114.219 119.950 0.041 0.000 2.963 121 F HA 0.161 4.709 4.527 0.035 0.000 0.321 121 F C -0.329 175.488 175.800 0.028 0.000 1.234 121 F CA -1.268 56.754 58.000 0.035 0.000 1.296 121 F CB -1.430 37.592 39.000 0.037 0.000 0.981 121 F HN -0.779 7.860 8.300 0.588 0.014 0.507 122 S N 1.345 117.129 115.700 0.140 0.000 2.327 122 S HA -0.014 4.566 4.470 0.106 -0.047 0.213 122 S C 0.933 175.573 174.600 0.068 0.000 1.032 122 S CA 1.747 60.005 58.200 0.095 0.000 0.960 122 S CB 1.341 64.581 63.200 0.066 0.000 0.900 122 S HN -0.086 8.138 8.310 0.093 0.142 0.469 123 G N 1.103 109.928 108.800 0.041 0.000 3.764 123 G HA2 0.307 4.289 3.960 0.037 0.000 0.333 123 G HA3 0.307 4.281 3.960 0.023 0.000 0.333 123 G C -2.603 172.304 174.900 0.012 0.000 1.551 123 G CA -0.467 44.650 45.100 0.029 0.000 0.995 123 G HN 0.147 8.455 8.290 0.030 0.000 0.485 124 P HA 0.235 4.637 4.420 -0.030 0.000 0.272 124 P C -0.941 176.360 177.300 0.001 0.000 1.230 124 P CA -0.372 62.725 63.100 -0.005 0.000 0.788 124 P CB 1.499 33.205 31.700 0.009 0.000 0.949 125 S N 0.674 116.370 115.700 -0.006 0.000 2.546 125 S HA 0.198 4.671 4.470 0.004 0.000 0.272 125 S C -0.151 174.448 174.600 -0.002 0.000 1.140 125 S CA -0.554 57.646 58.200 -0.001 0.000 0.920 125 S CB 1.690 64.888 63.200 -0.003 0.000 1.083 125 S HN -0.007 8.293 8.310 -0.017 0.000 0.476 126 S N 4.291 119.993 115.700 0.002 0.000 2.516 126 S HA 0.225 4.695 4.470 0.000 0.000 0.268 126 S C 0.547 175.149 174.600 0.002 0.000 1.251 126 S CA -0.238 57.963 58.200 0.002 0.000 1.153 126 S CB -0.279 62.925 63.200 0.006 0.000 1.009 126 S HN 0.292 8.605 8.310 0.004 0.000 0.479 127 G N 0.000 108.800 108.800 0.000 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 127 G CA 0.000 45.100 45.100 0.000 0.000 0.502 127 G HN 0.000 8.289 8.290 -0.002 0.000 0.925