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 1wfm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSWN QAPKLHYCLD YDCQKAELFV TRLEAVTSNH DGGCDCYVQG DATA SEQUENCE SVANRTGSVE AQTALKKRQL HTTWEEGLVL PLAEEELPTA TLTLTLRTCD DATA SEQUENCE RFSRHSVAGE LRLGLDGTSV PLGAAQWGEL KTSGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -0.376 115.325 115.700 0.001 0.000 2.643 2 S HA 0.113 4.584 4.470 0.002 0.000 0.266 2 S C -0.783 173.819 174.600 0.003 0.000 1.130 2 S CA -0.189 58.012 58.200 0.002 0.000 0.817 2 S CB 1.467 64.668 63.200 0.002 0.000 1.107 2 S HN 0.172 8.482 8.310 0.001 0.000 0.471 3 S N -0.213 115.489 115.700 0.004 0.000 3.423 3 S HA -0.106 4.367 4.470 0.005 0.000 0.847 3 S C -1.465 173.138 174.600 0.004 0.000 1.172 3 S CA 0.144 58.346 58.200 0.005 0.000 0.998 3 S CB 0.439 63.643 63.200 0.006 0.000 0.656 3 S HN -0.072 8.240 8.310 0.003 0.000 0.293 4 G N 1.175 109.978 108.800 0.005 0.000 2.846 4 G HA2 0.724 4.686 3.960 0.003 0.000 0.299 4 G HA3 0.724 4.685 3.960 0.003 0.000 0.299 4 G C -2.155 172.748 174.900 0.005 0.000 1.242 4 G CA -0.148 44.955 45.100 0.004 0.000 0.800 4 G HN 0.326 8.620 8.290 0.006 0.000 0.538 5 S N -1.309 114.393 115.700 0.003 0.000 2.636 5 S HA 0.248 4.722 4.470 0.007 0.000 0.266 5 S C -1.560 173.040 174.600 -0.000 0.000 1.147 5 S CA -0.330 57.872 58.200 0.003 0.000 0.815 5 S CB 0.879 64.080 63.200 0.001 0.000 1.119 5 S HN 0.063 8.374 8.310 0.001 0.000 0.470 6 S N -0.582 115.118 115.700 0.001 0.000 2.645 6 S HA 0.246 4.709 4.470 -0.011 0.000 0.268 6 S C -2.003 172.603 174.600 0.009 0.000 1.110 6 S CA 0.078 58.278 58.200 0.000 0.000 0.823 6 S CB 1.250 64.454 63.200 0.007 0.000 1.091 6 S HN -0.026 8.287 8.310 0.005 0.000 0.466 7 G N -0.063 108.745 108.800 0.013 0.000 2.619 7 G HA2 0.265 4.263 3.960 0.063 0.000 0.305 7 G HA3 0.265 4.242 3.960 0.028 0.000 0.305 7 G C -1.499 173.440 174.900 0.065 0.000 1.330 7 G CA 0.764 45.890 45.100 0.043 0.000 0.789 7 G HN -0.148 8.146 8.290 0.007 0.000 0.487 8 S N -0.516 115.262 115.700 0.130 0.000 3.984 8 S HA 0.158 4.687 4.470 0.099 0.000 0.221 8 S C -1.037 173.724 174.600 0.268 0.000 1.149 8 S CA 0.013 58.299 58.200 0.143 0.000 0.950 8 S CB 1.358 64.623 63.200 0.107 0.000 1.216 8 S HN 0.187 8.614 8.310 0.194 0.000 0.547 9 W N -0.990 120.311 121.300 0.002 0.000 3.078 9 W HA -0.196 4.466 4.660 0.003 0.000 0.408 9 W C -0.476 176.044 176.519 0.001 0.000 1.029 9 W CA -0.109 57.238 57.345 0.002 0.000 0.459 9 W CB -0.452 29.009 29.460 0.003 0.000 2.859 9 W HN -0.187 8.186 8.180 0.321 0.000 0.416 10 N N -0.230 118.467 118.700 -0.005 0.000 2.124 10 N HA -0.228 4.510 4.740 -0.004 0.000 0.188 10 N C -0.219 175.324 175.510 0.055 0.000 1.045 10 N CA 1.165 54.199 53.050 -0.027 0.000 0.846 10 N CB -0.218 38.186 38.487 -0.138 0.000 1.020 10 N HN 0.258 8.471 8.380 -0.278 0.000 0.432 11 Q N -0.669 119.178 119.800 0.078 0.000 2.396 11 Q HA 0.027 4.408 4.340 0.070 0.000 0.221 11 Q C -1.424 174.713 176.000 0.227 0.000 1.025 11 Q CA 0.550 56.433 55.803 0.133 0.000 0.946 11 Q CB 0.981 29.794 28.738 0.126 0.000 1.224 11 Q HN -0.307 7.958 8.270 -0.008 0.000 0.539 12 A N 0.206 123.118 122.820 0.154 0.000 2.539 12 A HA 0.300 4.712 4.320 0.155 0.000 0.296 12 A C -2.747 174.904 177.584 0.111 0.000 1.073 12 A CA -2.336 49.780 52.037 0.132 0.000 0.700 12 A CB 1.548 20.606 19.000 0.097 0.000 1.296 12 A HN -0.102 8.113 8.150 0.108 0.000 0.405 13 P HA 0.095 4.738 4.420 0.113 -0.156 0.276 13 P C -1.616 175.769 177.300 0.142 0.000 1.243 13 P CA -1.001 62.160 63.100 0.100 0.000 0.768 13 P CB 0.609 32.341 31.700 0.053 0.000 0.856 14 K N 3.151 123.671 120.400 0.199 0.000 2.203 14 K HA 0.510 5.129 4.320 0.289 -0.126 0.251 14 K C -1.763 175.095 176.600 0.430 0.000 0.944 14 K CA -1.144 55.334 56.287 0.319 0.000 0.829 14 K CB 4.202 36.875 32.500 0.289 0.000 1.125 14 K HN 0.632 8.871 8.250 0.193 0.127 0.430 15 L N 2.827 124.327 121.223 0.462 0.000 2.439 15 L HA 0.326 4.987 4.340 0.352 -0.109 0.270 15 L C -2.708 174.322 176.870 0.267 0.000 0.972 15 L CA -0.979 54.075 54.840 0.357 0.000 0.836 15 L CB 3.291 45.495 42.059 0.241 0.000 1.255 15 L HN 0.889 9.298 8.230 0.484 0.111 0.404 16 H N 7.659 126.540 119.070 -0.314 0.000 2.487 16 H HA 0.249 4.171 4.556 -1.057 0.000 0.333 16 H C -1.491 173.659 175.328 -0.297 0.000 1.114 16 H CA -1.425 54.098 56.048 -0.875 0.000 1.310 16 H CB 2.539 31.241 29.762 -1.767 0.000 1.462 16 H HN 0.074 8.191 8.280 -0.052 0.131 0.516 17 Y N 0.528 120.401 120.300 -0.711 0.000 2.521 17 Y HA 0.790 5.400 4.550 -0.407 -0.305 0.332 17 Y C -2.685 172.937 175.900 -0.462 0.000 1.121 17 Y CA -2.080 55.742 58.100 -0.464 0.000 1.037 17 Y CB 1.688 39.999 38.460 -0.248 0.000 1.330 17 Y HN -0.285 7.010 8.280 -1.641 0.000 0.452 18 C N 3.253 122.438 119.300 -0.192 0.000 2.271 18 C HA 0.308 4.654 4.460 -0.190 0.000 0.323 18 C C -1.729 173.276 174.990 0.026 0.000 1.245 18 C CA -2.649 56.289 59.018 -0.133 0.000 1.548 18 C CB 2.236 29.890 27.740 -0.143 0.000 2.214 18 C HN 0.862 8.905 8.230 -0.118 0.116 0.477 19 L N 7.083 128.348 121.223 0.070 0.000 2.326 19 L HA 0.763 5.443 4.340 0.126 -0.264 0.278 19 L C -0.769 176.168 176.870 0.112 0.000 1.092 19 L CA -1.110 53.796 54.840 0.111 0.000 0.810 19 L CB 0.572 42.701 42.059 0.117 0.000 1.153 19 L HN 0.464 8.727 8.230 0.055 0.000 0.439 20 D N 2.697 123.203 120.400 0.176 0.000 2.548 20 D HA 0.072 4.801 4.640 0.147 0.000 0.214 20 D C -1.946 174.545 176.300 0.319 0.000 1.345 20 D CA 0.245 54.354 54.000 0.181 0.000 0.945 20 D CB 3.880 44.727 40.800 0.078 0.000 1.499 20 D HN -0.080 8.425 8.370 0.225 0.000 0.579 21 Y N 5.513 125.897 120.300 0.140 0.000 2.404 21 Y HA 0.065 4.886 4.550 0.213 -0.143 0.344 21 Y C -1.020 174.965 175.900 0.140 0.000 0.970 21 Y CA -0.260 57.930 58.100 0.150 0.000 1.180 21 Y CB 1.318 39.821 38.460 0.072 0.000 1.138 21 Y HN 0.224 8.699 8.280 0.324 0.000 0.510 22 D N 7.995 128.337 120.400 -0.097 0.000 2.483 22 D HA 0.166 4.797 4.640 -0.015 0.000 0.220 22 D C 0.246 176.391 176.300 -0.258 0.000 1.173 22 D CA -1.527 52.423 54.000 -0.083 0.000 0.964 22 D CB -0.498 40.327 40.800 0.041 0.000 1.046 22 D HN -0.187 8.189 8.370 0.009 0.000 0.517 23 C N 4.602 123.815 119.300 -0.145 0.000 2.396 23 C HA -0.433 3.957 4.460 -0.116 0.000 0.279 23 C C 1.212 176.163 174.990 -0.065 0.000 1.229 23 C CA 1.745 60.733 59.018 -0.050 0.000 1.801 23 C CB 0.269 28.088 27.740 0.133 0.000 2.050 23 C HN -0.030 8.217 8.230 0.028 0.000 0.491 24 Q N -0.251 119.521 119.800 -0.046 0.000 2.061 24 Q HA -0.208 4.124 4.340 -0.012 0.000 0.204 24 Q C 1.267 177.242 176.000 -0.040 0.000 0.984 24 Q CA 2.368 58.155 55.803 -0.028 0.000 0.846 24 Q CB -0.041 28.687 28.738 -0.017 0.000 0.902 24 Q HN -0.206 8.161 8.270 -0.036 -0.119 0.421 25 K N -4.281 116.087 120.400 -0.054 0.000 2.404 25 K HA 0.104 4.408 4.320 -0.027 0.000 0.194 25 K C -0.197 176.325 176.600 -0.130 0.000 1.023 25 K CA -0.573 55.689 56.287 -0.042 0.000 1.094 25 K CB 0.465 33.000 32.500 0.059 0.000 0.841 25 K HN -0.136 7.985 8.250 -0.058 0.094 0.523 26 A N -0.839 121.836 122.820 -0.240 0.000 2.665 26 A HA -0.348 3.614 4.320 -0.598 0.000 0.301 26 A C -1.595 175.772 177.584 -0.362 0.000 1.509 26 A CA 1.147 52.984 52.037 -0.333 0.000 0.789 26 A CB -1.378 17.574 19.000 -0.081 0.000 1.024 26 A HN 0.414 8.217 8.150 -0.235 0.206 0.460 27 E N -3.427 116.484 120.200 -0.482 0.000 2.256 27 E HA 0.414 4.673 4.350 -0.278 -0.076 0.268 27 E C -1.703 174.599 176.600 -0.497 0.000 0.877 27 E CA -1.590 54.557 56.400 -0.421 0.000 0.757 27 E CB 3.990 33.429 29.700 -0.435 0.000 1.183 27 E HN -0.763 7.301 8.360 -0.489 0.002 0.418 28 L N 3.331 124.395 121.223 -0.265 0.000 2.417 28 L HA 0.089 4.534 4.340 0.175 0.000 0.268 28 L C -1.981 174.678 176.870 -0.351 0.000 1.158 28 L CA -0.294 54.516 54.840 -0.050 0.000 0.819 28 L CB 1.057 43.186 42.059 0.117 0.000 1.112 28 L HN 1.044 9.080 8.230 -0.163 0.096 0.458 29 F N 3.092 123.055 119.950 0.022 0.000 2.551 29 F HA 0.260 4.950 4.527 -0.021 -0.176 0.316 29 F C -1.041 174.755 175.800 -0.006 0.000 1.089 29 F CA -1.056 56.939 58.000 -0.008 0.000 0.915 29 F CB 4.220 43.210 39.000 -0.018 0.000 1.186 29 F HN -0.156 8.321 8.300 0.295 0.000 0.456 30 V N 2.153 122.153 119.914 0.142 0.000 2.384 30 V HA 0.508 4.907 4.120 0.083 -0.229 0.257 30 V C 0.127 176.241 176.094 0.034 0.000 0.969 30 V CA -1.783 60.555 62.300 0.063 0.000 0.910 30 V CB -0.275 31.542 31.823 -0.010 0.000 1.150 30 V HN -0.000 8.271 8.190 0.134 0.000 0.481 31 T N 0.425 115.007 114.554 0.046 0.000 2.900 31 T HA 0.241 4.603 4.350 0.021 0.000 0.326 31 T C -0.479 174.187 174.700 -0.057 0.000 1.145 31 T CA -1.763 60.345 62.100 0.012 0.000 0.963 31 T CB 1.752 70.633 68.868 0.022 0.000 1.512 31 T HN -0.016 8.266 8.240 0.070 0.000 0.552 32 R N -2.590 117.892 120.500 -0.030 0.000 3.146 32 R HA -0.349 4.027 4.340 0.061 0.000 0.250 32 R C -1.835 174.422 176.300 -0.073 0.000 0.912 32 R CA 0.579 56.647 56.100 -0.054 0.000 0.633 32 R CB -2.322 27.830 30.300 -0.246 0.000 1.180 32 R HN 0.424 8.705 8.270 0.017 0.000 0.464 33 L N 0.506 121.782 121.223 0.089 0.000 2.265 33 L HA 0.253 4.879 4.340 0.001 -0.285 0.288 33 L C -0.556 176.566 176.870 0.419 0.000 1.058 33 L CA -1.569 53.358 54.840 0.146 0.000 0.809 33 L CB -0.467 41.562 42.059 -0.050 0.000 1.179 33 L HN 0.134 8.456 8.230 0.152 0.000 0.429 34 E N 3.188 123.560 120.200 0.286 0.000 2.649 34 E HA 0.502 5.378 4.350 0.477 -0.240 0.310 34 E C -1.258 175.629 176.600 0.479 0.000 1.036 34 E CA -1.327 55.299 56.400 0.377 0.000 0.772 34 E CB 2.361 32.226 29.700 0.275 0.000 1.513 34 E HN -0.324 8.175 8.360 0.111 -0.072 0.384 35 A N 5.452 128.636 122.820 0.606 0.000 2.401 35 A HA 0.294 5.065 4.320 0.468 -0.171 0.259 35 A C -1.648 176.258 177.584 0.537 0.000 1.103 35 A CA -0.580 51.768 52.037 0.518 0.000 0.789 35 A CB 1.427 20.704 19.000 0.463 0.000 1.035 35 A HN 0.369 8.967 8.150 0.747 0.000 0.491 36 V N 5.038 125.222 119.914 0.451 0.000 2.276 36 V HA 0.288 4.564 4.120 0.259 0.000 0.268 36 V C -1.029 175.167 176.094 0.170 0.000 1.032 36 V CA -0.769 61.689 62.300 0.263 0.000 0.810 36 V CB 0.378 32.258 31.823 0.095 0.000 1.060 36 V HN 1.081 9.391 8.190 0.440 0.144 0.446 37 T N 3.130 117.778 114.554 0.157 0.000 2.864 37 T HA 0.337 4.759 4.350 0.120 0.000 0.299 37 T C -0.632 174.133 174.700 0.108 0.000 1.011 37 T CA -1.803 60.370 62.100 0.121 0.000 0.975 37 T CB 1.416 70.346 68.868 0.105 0.000 0.962 37 T HN -0.052 8.293 8.240 0.175 0.000 0.448 38 S N 8.525 124.298 115.700 0.122 0.000 2.404 38 S HA 0.311 4.840 4.470 0.098 0.000 0.309 38 S C -0.985 173.723 174.600 0.180 0.000 1.076 38 S CA -0.434 57.839 58.200 0.122 0.000 1.095 38 S CB 0.028 63.285 63.200 0.094 0.000 0.972 38 S HN 0.451 8.841 8.310 0.134 0.000 0.484 39 N N 2.697 121.485 118.700 0.146 0.000 3.322 39 N HA 0.056 4.947 4.740 0.251 0.000 0.233 39 N C -2.706 172.877 175.510 0.123 0.000 1.399 39 N CA 0.406 53.571 53.050 0.191 0.000 0.894 39 N CB 1.250 39.852 38.487 0.192 0.000 1.440 39 N HN -0.215 8.219 8.380 0.091 0.000 0.503 40 H N -1.462 117.677 119.070 0.115 0.000 2.954 40 H HA 0.367 4.967 4.556 0.074 0.000 0.361 40 H C -2.136 173.241 175.328 0.081 0.000 1.122 40 H CA -0.176 55.922 56.048 0.083 0.000 1.217 40 H CB 2.189 31.991 29.762 0.066 0.000 1.776 40 H HN 0.130 8.569 8.280 0.264 0.000 0.533 41 D N 3.871 124.418 120.400 0.245 0.000 2.676 41 D HA -0.061 4.688 4.640 0.182 0.000 0.170 41 D C -0.431 175.945 176.300 0.127 0.000 1.202 41 D CA 0.285 54.388 54.000 0.171 0.000 1.364 41 D CB 0.128 41.004 40.800 0.126 0.000 1.411 41 D HN 0.430 8.924 8.370 0.206 0.000 0.664 42 G N 2.429 111.317 108.800 0.146 0.000 2.498 42 G HA2 -0.271 3.745 3.960 0.093 0.000 0.245 42 G HA3 -0.271 3.734 3.960 0.075 0.000 0.245 42 G C -1.263 173.690 174.900 0.087 0.000 1.204 42 G CA -0.274 44.885 45.100 0.099 0.000 0.933 42 G HN 0.219 8.622 8.290 0.187 0.000 0.574 43 G N -1.366 107.468 108.800 0.056 0.000 2.742 43 G HA2 0.427 4.399 3.960 0.020 0.000 0.296 43 G HA3 0.427 4.414 3.960 0.044 0.000 0.296 43 G C -1.705 173.218 174.900 0.038 0.000 1.436 43 G CA 0.035 45.159 45.100 0.039 0.000 0.928 43 G HN -0.047 8.273 8.290 0.051 0.000 0.520 44 C N -0.519 118.804 119.300 0.039 0.000 3.302 44 C HA 0.235 4.728 4.460 0.055 0.000 0.347 44 C C -1.941 173.096 174.990 0.078 0.000 1.218 44 C CA -1.641 57.412 59.018 0.058 0.000 1.234 44 C CB 2.868 30.647 27.740 0.065 0.000 1.551 44 C HN -0.170 8.077 8.230 0.028 0.000 0.501 45 D N 3.568 124.035 120.400 0.113 0.000 2.441 45 D HA 0.582 5.480 4.640 0.124 -0.185 0.221 45 D C 0.465 176.931 176.300 0.276 0.000 1.156 45 D CA -0.523 53.574 54.000 0.160 0.000 0.896 45 D CB -0.302 40.585 40.800 0.145 0.000 1.028 45 D HN 0.321 8.757 8.370 0.111 0.000 0.509 46 C N 2.253 121.692 119.300 0.233 0.000 2.534 46 C HA 0.423 5.098 4.460 0.125 -0.140 0.385 46 C C -1.238 174.019 174.990 0.446 0.000 1.264 46 C CA -1.567 57.585 59.018 0.222 0.000 2.342 46 C CB 1.723 29.547 27.740 0.141 0.000 2.564 46 C HN -0.044 8.287 8.230 0.168 0.000 0.603 47 Y N -3.869 116.569 120.300 0.230 0.000 2.609 47 Y HA 0.269 5.101 4.550 0.471 0.000 0.336 47 Y C -2.571 173.276 175.900 -0.088 0.000 1.129 47 Y CA -1.910 56.297 58.100 0.179 0.000 1.040 47 Y CB 1.374 39.900 38.460 0.111 0.000 1.310 47 Y HN -0.265 7.769 8.280 -0.410 0.000 0.460 48 V N -1.432 118.309 119.914 -0.288 0.000 2.644 48 V HA 0.126 4.171 4.120 -0.298 -0.104 0.295 48 V C -1.122 174.902 176.094 -0.115 0.000 1.053 48 V CA -0.594 61.495 62.300 -0.352 0.000 0.987 48 V CB 1.304 32.747 31.823 -0.634 0.000 1.006 48 V HN -0.272 7.590 8.190 -0.547 0.000 0.472 49 Q N 4.407 124.141 119.800 -0.111 0.000 2.263 49 Q HA 0.590 5.121 4.340 -0.016 -0.200 0.266 49 Q C -1.647 174.302 176.000 -0.086 0.000 1.002 49 Q CA -1.595 54.187 55.803 -0.035 0.000 0.790 49 Q CB 4.663 33.435 28.738 0.057 0.000 1.272 49 Q HN 0.359 8.533 8.270 -0.160 0.000 0.435 50 G N 4.328 113.076 108.800 -0.086 0.000 2.370 50 G HA2 0.545 4.553 3.960 -0.120 0.000 0.317 50 G HA3 0.545 4.441 3.960 -0.107 0.000 0.317 50 G C -2.214 172.640 174.900 -0.077 0.000 1.162 50 G CA -1.350 43.690 45.100 -0.100 0.000 0.922 50 G HN 0.844 8.969 8.290 -0.075 0.120 0.454 51 S N 5.268 120.922 115.700 -0.076 0.000 2.454 51 S HA 0.583 5.168 4.470 -0.053 -0.147 0.306 51 S C -1.156 173.407 174.600 -0.061 0.000 1.100 51 S CA -1.884 56.280 58.200 -0.060 0.000 1.087 51 S CB 2.431 65.601 63.200 -0.049 0.000 1.019 51 S HN 0.628 8.770 8.310 -0.090 0.114 0.480 52 V N 4.909 124.791 119.914 -0.052 0.000 2.680 52 V HA 0.904 5.259 4.120 -0.050 -0.264 0.309 52 V C -1.644 174.428 176.094 -0.037 0.000 1.052 52 V CA -1.688 60.585 62.300 -0.046 0.000 0.908 52 V CB 4.960 36.758 31.823 -0.042 0.000 1.001 52 V HN 0.077 8.123 8.190 -0.049 0.115 0.431 53 A N 6.315 129.114 122.820 -0.035 0.000 2.310 53 A HA 0.684 5.107 4.320 -0.027 -0.120 0.304 53 A C -2.604 174.964 177.584 -0.026 0.000 1.231 53 A CA -1.911 50.108 52.037 -0.029 0.000 0.799 53 A CB 1.966 20.948 19.000 -0.030 0.000 1.162 53 A HN 0.300 8.427 8.150 -0.038 0.000 0.486 54 N N 3.412 122.100 118.700 -0.021 0.000 2.404 54 N HA 0.473 5.200 4.740 -0.021 0.000 0.297 54 N C 1.209 176.710 175.510 -0.016 0.000 1.163 54 N CA -1.951 51.089 53.050 -0.017 0.000 0.864 54 N CB 2.084 40.566 38.487 -0.008 0.000 1.247 54 N HN 0.241 8.490 8.380 -0.020 0.119 0.510 55 R N -0.513 119.979 120.500 -0.015 0.000 2.226 55 R HA -0.319 4.013 4.340 -0.015 0.000 0.246 55 R C 0.961 177.255 176.300 -0.011 0.000 1.161 55 R CA 3.206 59.298 56.100 -0.013 0.000 0.997 55 R CB -0.203 30.090 30.300 -0.012 0.000 0.870 55 R HN 0.511 8.910 8.270 -0.016 -0.139 0.465 56 T N -5.488 109.061 114.554 -0.009 0.000 2.978 56 T HA -0.039 4.306 4.350 -0.008 0.000 0.262 56 T C 0.504 175.197 174.700 -0.011 0.000 1.063 56 T CA 0.723 62.818 62.100 -0.008 0.000 1.140 56 T CB 0.917 69.781 68.868 -0.006 0.000 0.886 56 T HN -0.573 7.772 8.240 -0.008 -0.110 0.470 57 G N -0.043 108.749 108.800 -0.013 0.000 2.563 57 G HA2 -0.096 3.856 3.960 -0.014 0.000 0.068 57 G HA3 -0.096 3.856 3.960 -0.015 0.000 0.068 57 G C -2.559 172.331 174.900 -0.018 0.000 1.001 57 G CA 0.146 45.237 45.100 -0.015 0.000 1.188 57 G HN -0.252 8.010 8.290 -0.013 0.020 0.512 58 S N -0.068 115.620 115.700 -0.020 0.000 2.615 58 S HA 0.604 5.152 4.470 -0.025 -0.093 0.269 58 S C -1.699 172.885 174.600 -0.027 0.000 1.161 58 S CA -0.770 57.416 58.200 -0.024 0.000 0.817 58 S CB 3.599 66.785 63.200 -0.024 0.000 1.131 58 S HN -0.030 8.269 8.310 -0.019 0.000 0.467 59 V N -4.776 115.119 119.914 -0.033 0.000 3.156 59 V HA 0.503 4.603 4.120 -0.034 0.000 0.310 59 V C -2.051 174.019 176.094 -0.041 0.000 1.234 59 V CA -2.501 59.776 62.300 -0.038 0.000 1.065 59 V CB 3.078 34.872 31.823 -0.048 0.000 1.088 59 V HN 1.006 9.059 8.190 -0.035 0.116 0.451 60 E N -1.244 118.930 120.200 -0.044 0.000 2.388 60 E HA 0.723 5.277 4.350 -0.046 -0.232 0.289 60 E C -1.711 174.862 176.600 -0.046 0.000 0.944 60 E CA -0.424 55.952 56.400 -0.040 0.000 0.792 60 E CB 4.029 33.715 29.700 -0.024 0.000 1.239 60 E HN -0.002 8.330 8.360 -0.046 0.000 0.412 61 A N 3.287 126.075 122.820 -0.052 0.000 2.485 61 A HA 0.451 4.739 4.320 -0.053 0.000 0.292 61 A C -2.648 174.907 177.584 -0.048 0.000 1.147 61 A CA -1.343 50.659 52.037 -0.058 0.000 0.750 61 A CB 3.201 22.153 19.000 -0.080 0.000 1.331 61 A HN 0.804 8.807 8.150 -0.055 0.114 0.419 62 Q N -3.506 116.262 119.800 -0.053 0.000 2.738 62 Q HA 0.582 4.984 4.340 -0.074 -0.107 0.301 62 Q C -1.237 174.715 176.000 -0.080 0.000 0.901 62 Q CA -0.949 54.824 55.803 -0.050 0.000 0.756 62 Q CB 3.396 32.144 28.738 0.017 0.000 1.463 62 Q HN -0.095 8.142 8.270 -0.056 0.000 0.432 63 T N -4.356 110.126 114.554 -0.120 0.000 2.919 63 T HA 0.237 4.566 4.350 -0.036 0.000 0.282 63 T C -0.744 173.996 174.700 0.067 0.000 1.020 63 T CA -2.870 59.175 62.100 -0.093 0.000 0.994 63 T CB 2.414 71.036 68.868 -0.411 0.000 1.180 63 T HN -0.267 7.896 8.240 -0.129 0.000 0.566 64 A N 0.348 123.293 122.820 0.208 0.000 2.440 64 A HA 0.056 4.438 4.320 0.103 0.000 0.251 64 A C 0.139 177.941 177.584 0.362 0.000 1.089 64 A CA -0.242 51.923 52.037 0.213 0.000 0.779 64 A CB 0.546 19.652 19.000 0.176 0.000 1.022 64 A HN 0.264 8.570 8.150 0.259 0.000 0.492 65 L N 1.302 122.656 121.223 0.218 0.000 2.536 65 L HA -0.264 4.318 4.340 0.403 0.000 0.294 65 L C 0.323 177.330 176.870 0.227 0.000 1.257 65 L CA 1.319 56.315 54.840 0.260 0.000 0.850 65 L CB -0.590 41.546 42.059 0.128 0.000 1.105 65 L HN 0.287 8.578 8.230 0.100 0.000 0.517 66 K N -0.083 120.438 120.400 0.201 0.000 2.213 66 K HA 0.321 4.617 4.320 -0.039 0.000 0.254 66 K C -2.345 174.257 176.600 0.003 0.000 1.062 66 K CA -2.500 53.782 56.287 -0.007 0.000 0.884 66 K CB 3.873 36.188 32.500 -0.308 0.000 1.437 66 K HN -0.259 8.160 8.250 0.281 0.000 0.464 67 K N 1.479 121.837 120.400 -0.069 0.000 2.334 67 K HA 0.032 4.352 4.320 -0.001 0.000 0.265 67 K C -0.265 176.305 176.600 -0.050 0.000 1.039 67 K CA -0.760 55.504 56.287 -0.037 0.000 0.920 67 K CB 0.345 32.822 32.500 -0.039 0.000 1.160 67 K HN 0.202 8.368 8.250 -0.140 0.000 0.451 68 R N 9.434 129.925 120.500 -0.015 0.000 2.526 68 R HA -0.354 3.988 4.340 0.004 0.000 0.319 68 R C -0.448 175.818 176.300 -0.057 0.000 0.888 68 R CA 1.678 57.764 56.100 -0.022 0.000 1.127 68 R CB -0.453 29.832 30.300 -0.025 0.000 0.888 68 R HN -0.242 8.035 8.270 0.012 0.000 0.410 69 Q N 4.472 124.250 119.800 -0.036 0.000 2.882 69 Q HA 0.276 4.588 4.340 -0.046 0.000 0.315 69 Q C 0.433 176.452 176.000 0.031 0.000 1.004 69 Q CA -1.475 54.316 55.803 -0.021 0.000 0.777 69 Q CB 3.202 31.924 28.738 -0.026 0.000 1.506 69 Q HN -0.255 8.007 8.270 -0.014 0.000 0.489 70 L N -2.718 118.542 121.223 0.062 0.000 2.551 70 L HA -0.009 4.542 4.340 0.085 -0.160 0.228 70 L C -0.525 176.457 176.870 0.186 0.000 1.153 70 L CA 0.521 55.421 54.840 0.099 0.000 0.851 70 L CB 0.230 42.342 42.059 0.087 0.000 0.959 70 L HN 0.203 8.466 8.230 0.055 0.000 0.451 71 H N -1.905 117.188 119.070 0.038 0.000 3.402 71 H HA 0.316 5.156 4.556 0.125 -0.209 0.377 71 H C -1.446 173.896 175.328 0.024 0.000 1.563 71 H CA -1.453 54.639 56.048 0.072 0.000 1.661 71 H CB 0.905 30.709 29.762 0.071 0.000 2.223 71 H HN -0.556 7.739 8.280 0.130 0.063 0.569 72 T N 7.436 121.995 114.554 0.008 0.000 2.889 72 T HA 0.213 4.364 4.350 -0.331 0.000 0.291 72 T C -1.025 173.459 174.700 -0.360 0.000 0.995 72 T CA 0.483 62.409 62.100 -0.290 0.000 1.092 72 T CB 1.176 69.823 68.868 -0.367 0.000 0.954 72 T HN -0.290 8.049 8.240 0.166 0.000 0.506 73 T N 0.989 115.230 114.554 -0.522 0.000 2.912 73 T HA 0.684 5.285 4.350 0.063 -0.213 0.299 73 T C -1.287 173.220 174.700 -0.322 0.000 1.052 73 T CA -1.796 60.155 62.100 -0.248 0.000 0.996 73 T CB 2.589 71.343 68.868 -0.190 0.000 1.070 73 T HN -0.007 7.891 8.240 -0.570 0.000 0.465 74 W N 2.948 124.252 121.300 0.006 0.000 2.630 74 W HA 0.219 4.887 4.660 0.014 0.000 0.365 74 W C -0.410 176.116 176.519 0.012 0.000 1.270 74 W CA -1.337 56.017 57.345 0.015 0.000 1.291 74 W CB 1.583 31.061 29.460 0.029 0.000 1.440 74 W HN 0.019 8.549 8.180 0.584 0.000 0.652 75 E N -0.246 120.105 120.200 0.251 0.000 2.332 75 E HA 0.037 4.456 4.350 0.115 0.000 0.202 75 E C 0.194 176.872 176.600 0.129 0.000 0.877 75 E CA 0.477 56.960 56.400 0.140 0.000 0.979 75 E CB 0.747 30.500 29.700 0.088 0.000 0.969 75 E HN 0.091 8.635 8.360 0.307 0.000 0.495 76 E N -1.151 119.141 120.200 0.154 0.000 2.284 76 E HA 0.197 4.597 4.350 0.083 0.000 0.255 76 E C -0.954 175.700 176.600 0.090 0.000 1.052 76 E CA -1.180 55.284 56.400 0.106 0.000 0.904 76 E CB 1.621 31.378 29.700 0.094 0.000 1.217 76 E HN -0.411 8.074 8.360 0.209 0.000 0.438 77 G N -3.566 105.278 108.800 0.075 0.000 2.730 77 G HA2 0.419 4.380 3.960 0.002 0.000 0.289 77 G HA3 0.419 4.431 3.960 0.087 0.000 0.289 77 G C -0.846 174.084 174.900 0.049 0.000 1.341 77 G CA -1.069 44.064 45.100 0.055 0.000 0.932 77 G HN -0.128 8.217 8.290 0.092 0.000 0.481 78 L N -1.376 119.853 121.223 0.010 0.000 2.479 78 L HA 0.175 4.489 4.340 -0.045 0.000 0.248 78 L C -0.306 176.528 176.870 -0.059 0.000 1.205 78 L CA -0.278 54.540 54.840 -0.037 0.000 0.817 78 L CB 1.147 43.159 42.059 -0.078 0.000 1.162 78 L HN -0.395 7.726 8.230 -0.003 0.107 0.486 79 V N -1.032 118.780 119.914 -0.170 0.000 2.707 79 V HA 0.323 4.301 4.120 -0.653 -0.250 0.271 79 V C -1.568 174.347 176.094 -0.298 0.000 1.013 79 V CA -0.843 61.219 62.300 -0.396 0.000 0.908 79 V CB 1.690 33.288 31.823 -0.375 0.000 1.051 79 V HN 0.058 8.168 8.190 -0.135 0.000 0.476 80 L N 6.345 127.400 121.223 -0.281 0.000 2.282 80 L HA 0.549 4.802 4.340 -0.144 0.000 0.288 80 L C -2.486 174.285 176.870 -0.164 0.000 1.033 80 L CA -4.794 49.944 54.840 -0.169 0.000 0.807 80 L CB 1.003 42.999 42.059 -0.105 0.000 1.209 80 L HN 0.634 8.573 8.230 -0.314 0.102 0.423 81 P HA 0.018 4.438 4.420 -0.119 -0.071 0.276 81 P C -1.704 175.588 177.300 -0.012 0.000 1.235 81 P CA -0.880 62.169 63.100 -0.085 0.000 0.772 81 P CB 0.342 31.999 31.700 -0.072 0.000 0.871 82 L N 2.058 123.312 121.223 0.052 0.000 2.622 82 L HA 0.398 4.779 4.340 0.069 0.000 0.258 82 L C -2.202 174.802 176.870 0.224 0.000 0.996 82 L CA -1.298 53.625 54.840 0.139 0.000 0.858 82 L CB 3.747 45.916 42.059 0.184 0.000 1.449 82 L HN 0.047 8.291 8.230 0.024 0.000 0.411 83 A N 0.852 123.770 122.820 0.163 0.000 2.317 83 A HA 0.454 4.901 4.320 0.212 0.000 0.327 83 A C 0.170 177.847 177.584 0.155 0.000 1.178 83 A CA -1.933 50.205 52.037 0.169 0.000 0.817 83 A CB 1.313 20.357 19.000 0.074 0.000 1.189 83 A HN 0.237 8.442 8.150 0.092 0.000 0.489 84 E N 3.722 124.059 120.200 0.228 0.000 2.333 84 E HA -0.357 3.901 4.350 -0.153 0.000 0.200 84 E C 0.671 177.260 176.600 -0.019 0.000 1.010 84 E CA 3.030 59.475 56.400 0.075 0.000 0.841 84 E CB -0.227 29.584 29.700 0.184 0.000 0.757 84 E HN 0.796 9.326 8.360 0.284 0.000 0.508 85 E N -3.132 117.076 120.200 0.012 0.000 2.478 85 E HA -0.068 4.274 4.350 -0.014 0.000 0.194 85 E C 0.474 177.059 176.600 -0.025 0.000 1.045 85 E CA 1.603 57.999 56.400 -0.007 0.000 0.868 85 E CB -0.460 29.245 29.700 0.008 0.000 0.885 85 E HN 0.320 8.658 8.360 0.045 0.049 0.505 86 E N -2.755 117.425 120.200 -0.034 0.000 2.603 86 E HA 0.249 4.576 4.350 -0.038 0.000 0.211 86 E C -0.268 176.279 176.600 -0.088 0.000 0.995 86 E CA -0.871 55.504 56.400 -0.043 0.000 0.990 86 E CB 0.786 30.475 29.700 -0.018 0.000 1.036 86 E HN 0.316 8.449 8.360 -0.025 0.212 0.475 87 L N -0.496 120.636 121.223 -0.152 0.000 2.017 87 L HA -0.176 3.999 4.340 -0.275 0.000 0.208 87 L C -0.043 176.739 176.870 -0.146 0.000 1.073 87 L CA 5.121 59.817 54.840 -0.240 0.000 0.745 87 L CB -1.693 40.137 42.059 -0.381 0.000 0.894 87 L HN -1.017 6.961 8.230 -0.144 0.165 0.432 88 P HA 0.045 4.422 4.420 -0.072 0.000 0.236 88 P C -0.225 177.042 177.300 -0.056 0.000 1.177 88 P CA 1.645 64.702 63.100 -0.072 0.000 0.773 88 P CB -0.179 31.487 31.700 -0.056 0.000 0.878 89 T N -6.051 108.469 114.554 -0.057 0.000 3.293 89 T HA 0.094 4.422 4.350 -0.038 0.000 0.276 89 T C -1.851 172.823 174.700 -0.044 0.000 1.003 89 T CA -1.694 60.380 62.100 -0.042 0.000 0.916 89 T CB -0.611 68.237 68.868 -0.033 0.000 1.134 89 T HN -0.250 7.826 8.240 -0.067 0.123 0.530 90 A N 0.096 122.883 122.820 -0.055 0.000 2.572 90 A HA 0.865 5.363 4.320 -0.041 -0.203 0.295 90 A C -2.150 175.401 177.584 -0.055 0.000 1.072 90 A CA -0.832 51.174 52.037 -0.052 0.000 0.691 90 A CB 3.200 22.168 19.000 -0.054 0.000 1.291 90 A HN -0.777 7.272 8.150 -0.065 0.062 0.404 91 T N 1.253 115.778 114.554 -0.049 0.000 2.903 91 T HA 0.373 4.691 4.350 -0.054 0.000 0.299 91 T C -2.188 172.479 174.700 -0.056 0.000 1.093 91 T CA -0.807 61.262 62.100 -0.052 0.000 1.002 91 T CB 3.816 72.656 68.868 -0.047 0.000 1.127 91 T HN -0.180 8.034 8.240 -0.044 0.000 0.488 92 L N 5.178 126.360 121.223 -0.068 0.000 2.316 92 L HA 0.790 5.305 4.340 -0.075 -0.220 0.280 92 L C -1.910 174.890 176.870 -0.117 0.000 1.006 92 L CA -1.621 53.168 54.840 -0.086 0.000 0.836 92 L CB 1.755 43.765 42.059 -0.082 0.000 1.221 92 L HN 0.124 8.312 8.230 -0.069 0.000 0.418 93 T N 9.557 124.046 114.554 -0.108 0.000 2.756 93 T HA 0.450 4.884 4.350 -0.139 -0.167 0.290 93 T C -0.569 174.048 174.700 -0.139 0.000 0.985 93 T CA -0.302 61.726 62.100 -0.119 0.000 0.955 93 T CB 1.122 69.940 68.868 -0.083 0.000 0.930 93 T HN 0.907 8.985 8.240 -0.090 0.109 0.451 94 L N 7.998 129.108 121.223 -0.189 0.000 2.375 94 L HA 0.625 5.040 4.340 -0.172 -0.178 0.271 94 L C -0.078 176.708 176.870 -0.141 0.000 1.107 94 L CA -0.650 54.074 54.840 -0.194 0.000 0.806 94 L CB 0.985 42.866 42.059 -0.296 0.000 1.146 94 L HN 0.889 8.887 8.230 -0.225 0.098 0.447 95 T N -1.279 113.197 114.554 -0.129 0.000 2.956 95 T HA 0.690 5.196 4.350 -0.107 -0.220 0.312 95 T C -1.672 172.931 174.700 -0.162 0.000 1.151 95 T CA -1.361 60.669 62.100 -0.117 0.000 1.024 95 T CB 3.042 71.858 68.868 -0.087 0.000 1.140 95 T HN 0.892 8.954 8.240 -0.135 0.097 0.473 96 L N 3.799 124.918 121.223 -0.173 0.000 2.324 96 L HA 0.629 4.946 4.340 -0.340 -0.181 0.274 96 L C -1.525 175.154 176.870 -0.318 0.000 1.012 96 L CA -1.084 53.605 54.840 -0.251 0.000 0.859 96 L CB 2.158 44.137 42.059 -0.134 0.000 1.224 96 L HN 0.533 8.586 8.230 -0.136 0.095 0.429 97 R N 4.813 124.949 120.500 -0.607 0.000 2.540 97 R HA 0.370 4.577 4.340 -0.222 0.000 0.287 97 R C -1.647 174.320 176.300 -0.555 0.000 0.980 97 R CA -1.320 54.489 56.100 -0.485 0.000 0.966 97 R CB 2.535 32.688 30.300 -0.245 0.000 1.106 97 R HN -0.292 7.413 8.270 -0.941 0.000 0.480 98 T N -0.319 114.174 114.554 -0.101 0.000 2.767 98 T HA 0.108 4.481 4.350 0.039 0.000 0.284 98 T C -0.496 174.331 174.700 0.213 0.000 0.973 98 T CA -1.728 60.406 62.100 0.055 0.000 0.996 98 T CB 1.086 69.991 68.868 0.060 0.000 0.927 98 T HN 0.153 8.381 8.240 -0.020 0.000 0.456 99 C N 6.779 126.265 119.300 0.310 0.000 2.638 99 C HA -0.311 4.314 4.460 0.276 0.000 0.400 99 C C -0.806 174.252 174.990 0.114 0.000 1.421 99 C CA 2.618 61.775 59.018 0.233 0.000 1.492 99 C CB -0.336 27.506 27.740 0.171 0.000 2.372 99 C HN 0.063 8.389 8.230 0.336 0.107 0.618 100 D N 6.594 127.045 120.400 0.085 0.000 2.592 100 D HA 0.212 4.857 4.640 0.008 0.000 0.263 100 D C 0.479 176.750 176.300 -0.048 0.000 1.132 100 D CA -1.228 52.784 54.000 0.020 0.000 0.996 100 D CB 3.995 44.814 40.800 0.032 0.000 1.442 100 D HN -0.317 8.119 8.370 0.111 0.000 0.486 101 R N 0.290 120.709 120.500 -0.135 0.000 2.154 101 R HA -0.287 3.836 4.340 -0.361 0.000 0.236 101 R C 0.104 176.123 176.300 -0.468 0.000 1.121 101 R CA 2.573 58.450 56.100 -0.371 0.000 0.915 101 R CB 0.074 30.117 30.300 -0.427 0.000 0.856 101 R HN 0.348 8.555 8.270 -0.105 0.000 0.431 102 F N -3.599 116.358 119.950 0.012 0.000 2.791 102 F HA 0.122 4.661 4.527 0.019 0.000 0.316 102 F C -1.212 174.603 175.800 0.024 0.000 1.134 102 F CA -1.222 56.787 58.000 0.015 0.000 1.222 102 F CB 0.686 39.689 39.000 0.004 0.000 1.034 102 F HN -0.264 8.044 8.300 0.014 0.000 0.516 103 S N -0.790 115.006 115.700 0.161 0.000 3.791 103 S HA -0.424 4.117 4.470 0.118 0.000 0.393 103 S C -0.493 174.173 174.600 0.110 0.000 0.936 103 S CA 0.332 58.612 58.200 0.135 0.000 1.234 103 S CB -1.246 62.044 63.200 0.150 0.000 0.891 103 S HN 0.066 8.310 8.310 0.099 0.126 0.519 104 R N 0.345 120.877 120.500 0.054 0.000 2.606 104 R HA -0.221 4.133 4.340 0.024 0.000 0.276 104 R C -0.485 175.748 176.300 -0.111 0.000 1.416 104 R CA 0.616 56.695 56.100 -0.035 0.000 1.064 104 R CB -2.563 27.669 30.300 -0.112 0.000 1.117 104 R HN 0.217 8.511 8.270 0.040 0.000 0.543 105 H N -0.484 118.604 119.070 0.028 0.000 1.798 105 H HA -0.096 4.460 4.556 -0.000 0.000 0.115 105 H C -0.025 175.303 175.328 -0.001 0.000 0.926 105 H CA 0.505 56.556 56.048 0.005 0.000 0.414 105 H CB 2.019 31.777 29.762 -0.007 0.000 0.315 105 H HN 0.456 8.794 8.280 0.109 0.007 0.209 106 S N -1.124 114.658 115.700 0.136 0.000 1.764 106 S HA -0.328 4.185 4.470 0.070 0.000 0.248 106 S C -1.519 173.107 174.600 0.043 0.000 0.823 106 S CA 2.773 61.017 58.200 0.072 0.000 1.642 106 S CB -0.473 62.755 63.200 0.047 0.000 1.142 106 S HN 0.311 8.703 8.310 0.137 0.000 0.495 107 V N -0.876 119.046 119.914 0.015 0.000 2.851 107 V HA 0.063 4.157 4.120 -0.044 0.000 0.307 107 V C -1.068 174.977 176.094 -0.081 0.000 1.129 107 V CA -0.355 61.922 62.300 -0.038 0.000 0.932 107 V CB 3.098 34.893 31.823 -0.046 0.000 1.024 107 V HN -0.573 7.574 8.190 0.018 0.054 0.426 108 A N 5.791 128.548 122.820 -0.106 0.000 1.975 108 A HA 0.182 4.387 4.320 -0.192 0.000 0.215 108 A C -0.285 177.224 177.584 -0.125 0.000 1.170 108 A CA 0.689 52.644 52.037 -0.137 0.000 0.656 108 A CB 1.167 20.098 19.000 -0.115 0.000 0.821 108 A HN 0.871 8.839 8.150 -0.115 0.113 0.449 109 G N -3.141 105.599 108.800 -0.100 0.000 2.635 109 G HA2 -0.020 3.895 3.960 -0.075 0.000 0.295 109 G HA3 -0.020 3.907 3.960 -0.055 0.000 0.295 109 G C -3.387 171.471 174.900 -0.070 0.000 1.359 109 G CA 0.048 45.103 45.100 -0.074 0.000 1.232 109 G HN -0.756 7.471 8.290 -0.105 0.000 0.597 110 E N 5.769 125.931 120.200 -0.062 0.000 2.191 110 E HA 0.749 5.220 4.350 -0.082 -0.171 0.274 110 E C -2.119 174.443 176.600 -0.063 0.000 0.948 110 E CA -2.059 54.300 56.400 -0.068 0.000 0.802 110 E CB 3.417 33.080 29.700 -0.062 0.000 1.137 110 E HN 0.139 8.465 8.360 -0.057 0.000 0.397 111 L N 2.925 124.091 121.223 -0.095 0.000 2.381 111 L HA 0.355 4.659 4.340 -0.060 0.000 0.268 111 L C -2.296 174.491 176.870 -0.138 0.000 0.997 111 L CA -0.757 54.017 54.840 -0.110 0.000 0.818 111 L CB 4.263 46.229 42.059 -0.154 0.000 1.310 111 L HN 1.075 9.098 8.230 -0.118 0.137 0.416 112 R N 3.545 123.984 120.500 -0.103 0.000 2.460 112 R HA 0.275 4.551 4.340 -0.106 0.000 0.303 112 R C -1.614 174.624 176.300 -0.103 0.000 0.968 112 R CA -1.097 54.947 56.100 -0.093 0.000 0.889 112 R CB 1.062 31.332 30.300 -0.050 0.000 1.123 112 R HN 0.255 8.485 8.270 -0.067 0.000 0.455 113 L N 3.016 124.175 121.223 -0.107 0.000 2.397 113 L HA 0.367 4.684 4.340 -0.038 0.000 0.251 113 L C -1.896 174.943 176.870 -0.050 0.000 1.064 113 L CA -1.718 53.073 54.840 -0.081 0.000 0.859 113 L CB 3.635 45.604 42.059 -0.150 0.000 1.468 113 L HN -0.322 7.847 8.230 -0.103 0.000 0.411 114 G N -3.030 105.755 108.800 -0.026 0.000 2.524 114 G HA2 0.448 4.385 3.960 -0.039 0.000 0.310 114 G HA3 0.448 4.396 3.960 -0.020 0.000 0.310 114 G C -1.014 173.868 174.900 -0.030 0.000 1.279 114 G CA -0.393 44.690 45.100 -0.028 0.000 0.974 114 G HN -0.075 8.213 8.290 -0.004 0.000 0.484 115 L N -0.349 120.841 121.223 -0.055 0.000 2.425 115 L HA 0.193 4.502 4.340 -0.052 0.000 0.215 115 L C 0.616 177.421 176.870 -0.109 0.000 1.065 115 L CA 0.420 55.209 54.840 -0.084 0.000 0.842 115 L CB 0.774 42.762 42.059 -0.120 0.000 1.033 115 L HN -0.107 8.086 8.230 -0.061 0.000 0.474 116 D N -1.528 118.817 120.400 -0.093 0.000 2.191 116 D HA -0.309 4.262 4.640 -0.114 0.000 0.195 116 D C 1.043 177.305 176.300 -0.064 0.000 1.003 116 D CA 1.758 55.707 54.000 -0.085 0.000 0.867 116 D CB -0.056 40.710 40.800 -0.056 0.000 0.926 116 D HN -0.319 8.004 8.370 -0.078 0.000 0.450 117 G N -3.587 105.189 108.800 -0.040 0.000 2.245 117 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.130 117 G HA3 -0.296 3.652 3.960 -0.019 0.000 0.130 117 G C -0.880 174.018 174.900 -0.004 0.000 1.040 117 G CA -0.138 44.952 45.100 -0.017 0.000 0.713 117 G HN 0.116 8.374 8.290 -0.036 0.010 0.488 118 T N -0.435 114.117 114.554 -0.003 0.000 3.571 118 T HA 0.093 4.446 4.350 0.006 0.000 0.217 118 T C 1.286 175.996 174.700 0.017 0.000 0.925 118 T CA -0.785 61.318 62.100 0.004 0.000 1.376 118 T CB 0.968 69.834 68.868 -0.002 0.000 1.375 118 T HN -0.352 7.884 8.240 -0.007 -0.001 0.404 119 S N 1.007 116.718 115.700 0.017 0.000 2.414 119 S HA -0.272 4.217 4.470 0.031 0.000 0.238 119 S C -0.478 174.153 174.600 0.052 0.000 1.055 119 S CA 2.591 60.810 58.200 0.032 0.000 1.174 119 S CB 0.120 63.337 63.200 0.028 0.000 1.087 119 S HN 0.057 8.372 8.310 0.008 0.000 0.428 120 V N 0.863 120.813 119.914 0.059 0.000 2.495 120 V HA 0.492 4.753 4.120 0.078 -0.095 0.298 120 V C -2.519 173.609 176.094 0.058 0.000 1.031 120 V CA -3.888 58.461 62.300 0.082 0.000 0.871 120 V CB 2.630 34.544 31.823 0.152 0.000 0.988 120 V HN -0.334 7.884 8.190 0.046 0.000 0.432 121 P HA 0.196 4.635 4.420 0.033 0.000 0.275 121 P C -1.032 176.296 177.300 0.047 0.000 1.266 121 P CA -1.122 62.001 63.100 0.039 0.000 0.793 121 P CB 0.515 32.235 31.700 0.033 0.000 1.074 122 L N -2.595 118.655 121.223 0.046 0.000 2.360 122 L HA -0.216 4.290 4.340 0.071 -0.124 0.271 122 L C 1.466 178.364 176.870 0.046 0.000 1.057 122 L CA 0.419 55.296 54.840 0.061 0.000 0.803 122 L CB 1.188 43.296 42.059 0.081 0.000 1.207 122 L HN -0.130 8.124 8.230 0.040 0.000 0.445 123 G N 0.111 108.938 108.800 0.044 0.000 2.180 123 G HA2 -0.427 3.936 3.960 0.012 0.000 0.263 123 G HA3 -0.427 3.546 3.960 0.021 0.000 0.263 123 G C -1.355 173.553 174.900 0.013 0.000 0.989 123 G CA 0.636 45.749 45.100 0.022 0.000 0.692 123 G HN 0.713 9.020 8.290 0.058 0.018 0.526 124 A N -0.345 122.484 122.820 0.014 0.000 2.360 124 A HA 0.181 4.507 4.320 0.011 0.000 0.309 124 A C -1.771 175.798 177.584 -0.025 0.000 1.311 124 A CA -1.506 50.536 52.037 0.008 0.000 0.805 124 A CB 1.161 20.174 19.000 0.021 0.000 1.144 124 A HN -0.708 7.396 8.150 0.023 0.060 0.486 125 A N 4.110 126.902 122.820 -0.047 0.000 2.451 125 A HA -0.034 4.258 4.320 -0.254 -0.124 0.266 125 A C -0.390 177.137 177.584 -0.095 0.000 1.119 125 A CA 0.080 52.020 52.037 -0.161 0.000 0.786 125 A CB 0.422 19.330 19.000 -0.155 0.000 1.061 125 A HN 0.290 8.430 8.150 -0.017 0.000 0.503 126 Q N 3.041 122.671 119.800 -0.283 0.000 2.389 126 Q HA 0.269 4.670 4.340 0.101 0.000 0.277 126 Q C -1.429 174.355 176.000 -0.360 0.000 1.082 126 Q CA -2.161 53.563 55.803 -0.132 0.000 0.810 126 Q CB 2.854 31.560 28.738 -0.054 0.000 1.374 126 Q HN -0.071 7.881 8.270 -0.530 0.000 0.422 127 W N 0.103 121.368 121.300 -0.058 0.000 2.086 127 W HA -0.081 4.588 4.660 0.015 0.000 0.355 127 W C 0.978 177.460 176.519 -0.062 0.000 1.313 127 W CA 0.788 58.115 57.345 -0.030 0.000 1.358 127 W CB 1.039 30.513 29.460 0.023 0.000 1.166 127 W HN 0.363 8.795 8.180 0.420 0.000 0.630 128 G N -1.315 107.723 108.800 0.396 0.000 2.752 128 G HA2 0.104 4.250 3.960 0.311 0.000 0.298 128 G HA3 0.104 4.419 3.960 0.592 0.000 0.298 128 G C -3.167 171.952 174.900 0.365 0.000 1.434 128 G CA -0.091 45.260 45.100 0.418 0.000 1.004 128 G HN -0.419 8.192 8.290 0.535 0.000 0.560 129 E N 2.838 123.182 120.200 0.240 0.000 2.331 129 E HA 0.275 4.886 4.350 0.201 -0.141 0.272 129 E C -0.271 176.408 176.600 0.132 0.000 1.036 129 E CA 0.213 56.718 56.400 0.175 0.000 0.864 129 E CB 1.397 31.169 29.700 0.120 0.000 1.035 129 E HN 0.088 8.570 8.360 0.204 0.000 0.408 130 L N 2.997 124.283 121.223 0.105 0.000 2.367 130 L HA -0.139 4.226 4.340 0.041 0.000 0.275 130 L C 0.838 177.721 176.870 0.021 0.000 1.129 130 L CA 0.498 55.368 54.840 0.050 0.000 0.839 130 L CB 0.245 42.324 42.059 0.034 0.000 1.133 130 L HN 0.869 9.046 8.230 0.117 0.124 0.453 131 K N 6.771 127.171 120.400 0.000 0.000 3.001 131 K HA 0.082 4.402 4.320 0.001 0.000 0.257 131 K C 0.344 176.925 176.600 -0.031 0.000 1.290 131 K CA -1.377 54.905 56.287 -0.009 0.000 1.252 131 K CB -2.468 30.027 32.500 -0.009 0.000 1.656 131 K HN 0.973 9.100 8.250 -0.009 0.117 0.351 132 T N -2.753 111.775 114.554 -0.043 0.000 2.718 132 T HA -0.381 3.921 4.350 -0.080 0.000 0.266 132 T C 0.358 175.017 174.700 -0.068 0.000 1.033 132 T CA 2.257 64.313 62.100 -0.074 0.000 1.151 132 T CB -0.008 68.797 68.868 -0.105 0.000 0.853 132 T HN -0.316 7.838 8.240 -0.033 0.066 0.466 133 S N 1.532 117.202 115.700 -0.050 0.000 3.454 133 S HA -0.303 4.149 4.470 -0.030 0.000 0.508 133 S C -0.871 173.699 174.600 -0.051 0.000 0.738 133 S CA 0.731 58.907 58.200 -0.040 0.000 1.383 133 S CB -0.403 62.778 63.200 -0.032 0.000 0.945 133 S HN 0.054 8.331 8.310 -0.040 0.009 0.768 134 G N 1.731 110.500 108.800 -0.053 0.000 2.423 134 G HA2 -0.082 3.854 3.960 -0.040 0.000 0.684 134 G HA3 -0.082 3.844 3.960 -0.056 0.000 0.684 134 G C -2.801 172.041 174.900 -0.096 0.000 1.309 134 G CA -0.880 44.185 45.100 -0.058 0.000 0.950 134 G HN -0.138 8.125 8.290 -0.046 0.000 0.587 135 P HA -0.009 4.308 4.420 -0.173 0.000 0.215 135 P C 0.451 177.635 177.300 -0.193 0.000 1.160 135 P CA 0.599 63.617 63.100 -0.136 0.000 0.869 135 P CB 0.408 32.062 31.700 -0.076 0.000 0.782 136 S N -5.048 110.561 115.700 -0.151 0.000 1.552 136 S HA -0.304 4.071 4.470 -0.158 0.000 0.237 136 S C 0.010 174.513 174.600 -0.162 0.000 0.756 136 S CA 2.106 60.163 58.200 -0.239 0.000 1.349 136 S CB -1.233 61.720 63.200 -0.413 0.000 1.675 136 S HN 0.041 8.296 8.310 -0.092 0.000 0.517 137 S N 1.903 117.492 115.700 -0.186 0.000 2.593 137 S HA -0.076 4.408 4.470 0.024 0.000 0.269 137 S C 0.693 175.297 174.600 0.007 0.000 1.334 137 S CA 1.274 59.432 58.200 -0.070 0.000 1.015 137 S CB 0.324 63.430 63.200 -0.155 0.000 0.912 137 S HN -0.189 7.889 8.310 -0.260 0.076 0.541 138 G N 0.000 108.833 108.800 0.055 0.000 5.446 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.986 3.960 0.044 0.000 0.244 138 G CA 0.000 45.133 45.100 0.054 0.000 0.502 138 G HN 0.000 8.334 8.290 0.073 0.000 0.925