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 2kok_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSMSVTIY GIKNCDTMKK ARIWLEDHGI DYTFHDYKKE GLDAETLDRF DATA SEQUENCE LKTVPWEQLL NRAGTTFRKL PEDVRSNVDA ASARELMLAQ PSMVKRPVLE DATA SEQUENCE RDGKLMVGFK PAQYEAYFKL 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 3.979 3.960 0.031 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 P HA 0.273 4.710 4.420 0.029 0.000 0.282 2 P C -0.963 176.358 177.300 0.035 0.000 1.286 2 P CA -0.747 62.370 63.100 0.029 0.000 0.777 2 P CB 1.203 32.917 31.700 0.023 0.000 1.184 3 G N -1.011 107.810 108.800 0.035 0.000 2.378 3 G HA2 0.071 4.054 3.960 0.039 0.000 0.291 3 G HA3 0.071 4.060 3.960 0.048 0.000 0.291 3 G C -0.299 174.621 174.900 0.034 0.000 1.421 3 G CA -0.067 45.056 45.100 0.039 0.000 1.154 3 G HN 0.332 8.641 8.290 0.031 0.000 0.590 4 S N 2.514 118.231 115.700 0.028 0.000 2.357 4 S HA 0.036 4.519 4.470 0.021 0.000 0.221 4 S C 1.127 175.741 174.600 0.023 0.000 1.031 4 S CA 1.229 59.443 58.200 0.023 0.000 0.982 4 S CB 0.078 63.290 63.200 0.019 0.000 0.853 4 S HN 0.226 8.553 8.310 0.028 0.000 0.458 5 M N 0.991 120.606 119.600 0.025 0.000 2.113 5 M HA -0.043 4.448 4.480 0.017 0.000 0.288 5 M C -0.879 175.436 176.300 0.026 0.000 1.225 5 M CA 0.375 55.688 55.300 0.023 0.000 1.148 5 M CB 0.649 33.264 32.600 0.025 0.000 1.388 5 M HN -0.457 7.850 8.290 0.028 0.000 0.469 6 S N -2.004 113.705 115.700 0.015 0.000 2.550 6 S HA 0.147 4.638 4.470 0.034 0.000 0.270 6 S C -1.201 173.378 174.600 -0.035 0.000 1.145 6 S CA -0.518 57.687 58.200 0.009 0.000 0.852 6 S CB 2.029 65.232 63.200 0.005 0.000 1.119 6 S HN -0.118 8.198 8.310 0.009 0.000 0.465 7 V N 5.022 124.883 119.914 -0.088 0.000 2.481 7 V HA 0.157 4.165 4.120 -0.186 0.000 0.286 7 V C -0.806 175.061 176.094 -0.379 0.000 1.042 7 V CA -0.565 61.564 62.300 -0.284 0.000 0.928 7 V CB 0.908 32.404 31.823 -0.544 0.000 0.986 7 V HN 0.062 8.237 8.190 -0.025 0.000 0.462 8 T N 8.522 122.907 114.554 -0.281 0.000 2.797 8 T HA 0.302 4.590 4.350 -0.231 -0.076 0.279 8 T C -2.255 172.335 174.700 -0.184 0.000 0.991 8 T CA -0.429 61.546 62.100 -0.209 0.000 0.979 8 T CB 0.906 69.737 68.868 -0.061 0.000 0.943 8 T HN 0.056 8.179 8.240 -0.196 0.000 0.444 9 I N 5.864 126.327 120.570 -0.179 0.000 2.441 9 I HA 0.854 5.278 4.170 0.115 -0.185 0.295 9 I C -2.790 173.311 176.117 -0.027 0.000 0.994 9 I CA -2.620 58.696 61.300 0.026 0.000 1.144 9 I CB 3.317 41.444 38.000 0.212 0.000 1.314 9 I HN 0.747 8.733 8.210 -0.179 0.117 0.445 10 Y N 5.069 125.440 120.300 0.118 0.000 2.528 10 Y HA 0.983 5.819 4.550 0.141 -0.201 0.335 10 Y C -0.140 175.828 175.900 0.112 0.000 1.093 10 Y CA -2.315 55.849 58.100 0.107 0.000 1.134 10 Y CB 3.593 42.075 38.460 0.036 0.000 1.253 10 Y HN 0.872 9.281 8.280 0.408 0.116 0.478 11 G N -2.028 106.941 108.800 0.283 0.000 2.564 11 G HA2 0.021 4.078 3.960 0.161 0.000 0.139 11 G HA3 0.021 4.133 3.960 0.253 0.000 0.139 11 G C -3.319 171.786 174.900 0.341 0.000 1.147 11 G CA 0.640 45.891 45.100 0.252 0.000 1.031 11 G HN 0.374 8.820 8.290 0.260 0.000 0.482 12 I N -5.780 115.012 120.570 0.369 0.000 3.322 12 I HA 0.836 5.498 4.170 0.491 -0.198 0.313 12 I C -1.688 174.705 176.117 0.460 0.000 1.129 12 I CA -2.330 59.226 61.300 0.426 0.000 0.963 12 I CB 3.766 41.947 38.000 0.303 0.000 1.273 12 I HN -0.196 8.194 8.210 0.299 0.000 0.473 13 K N -0.863 119.776 120.400 0.399 0.000 2.335 13 K HA -0.088 4.379 4.320 0.244 0.000 0.195 13 K C 0.610 177.293 176.600 0.138 0.000 1.058 13 K CA 1.186 57.651 56.287 0.298 0.000 0.988 13 K CB 1.196 33.890 32.500 0.324 0.000 0.880 13 K HN 0.112 8.623 8.250 0.366 -0.042 0.513 14 N N 1.489 120.274 118.700 0.143 0.000 3.331 14 N HA -0.022 4.758 4.740 0.066 0.000 0.303 14 N C -1.423 174.122 175.510 0.059 0.000 1.326 14 N CA -0.453 52.648 53.050 0.086 0.000 1.207 14 N CB -2.287 36.253 38.487 0.089 0.000 1.477 14 N HN 0.051 8.547 8.380 0.194 0.000 0.541 15 C N -0.017 119.308 119.300 0.041 0.000 3.090 15 C HA 0.269 4.739 4.460 0.016 0.000 0.347 15 C C -0.555 174.434 174.990 -0.002 0.000 1.147 15 C CA -1.327 57.703 59.018 0.020 0.000 1.305 15 C CB 3.643 31.399 27.740 0.027 0.000 1.692 15 C HN -0.621 7.564 8.230 0.035 0.066 0.506 16 D N 7.057 127.455 120.400 -0.004 0.000 2.137 16 D HA -0.248 4.383 4.640 -0.014 0.000 0.202 16 D C 1.216 177.506 176.300 -0.017 0.000 0.970 16 D CA 2.174 56.168 54.000 -0.010 0.000 0.837 16 D CB -0.033 40.766 40.800 -0.003 0.000 0.981 16 D HN 0.296 8.666 8.370 -0.000 0.000 0.475 17 T N 1.705 116.249 114.554 -0.016 0.000 2.665 17 T HA -0.449 3.888 4.350 -0.022 0.000 0.268 17 T C 1.618 176.298 174.700 -0.034 0.000 1.035 17 T CA 3.409 65.494 62.100 -0.025 0.000 1.151 17 T CB -0.099 68.750 68.868 -0.031 0.000 0.862 17 T HN -0.536 7.697 8.240 -0.012 0.000 0.438 18 M N -0.418 119.164 119.600 -0.030 0.000 2.082 18 M HA -0.416 4.051 4.480 -0.022 0.000 0.258 18 M C 1.895 178.141 176.300 -0.089 0.000 1.069 18 M CA 3.090 58.363 55.300 -0.044 0.000 1.102 18 M CB -1.019 31.562 32.600 -0.032 0.000 1.336 18 M HN -0.584 7.695 8.290 -0.018 0.000 0.404 19 K N -1.042 119.303 120.400 -0.091 0.000 2.057 19 K HA -0.442 3.792 4.320 -0.145 0.000 0.207 19 K C 2.530 179.105 176.600 -0.041 0.000 1.049 19 K CA 3.683 59.915 56.287 -0.092 0.000 0.931 19 K CB -0.422 32.037 32.500 -0.069 0.000 0.714 19 K HN -0.327 7.880 8.250 -0.072 0.000 0.440 20 K N -2.169 118.222 120.400 -0.015 0.000 2.147 20 K HA -0.250 4.101 4.320 0.052 0.000 0.205 20 K C 2.426 179.054 176.600 0.046 0.000 1.049 20 K CA 2.558 58.864 56.287 0.031 0.000 0.936 20 K CB -0.447 32.071 32.500 0.029 0.000 0.722 20 K HN -0.373 7.784 8.250 -0.023 0.080 0.446 21 A N 0.496 123.305 122.820 -0.018 0.000 1.854 21 A HA -0.303 3.963 4.320 -0.091 0.000 0.214 21 A C 1.535 179.099 177.584 -0.033 0.000 1.192 21 A CA 3.331 55.335 52.037 -0.056 0.000 0.611 21 A CB -0.377 18.577 19.000 -0.077 0.000 0.832 21 A HN 0.344 8.354 8.150 -0.035 0.119 0.442 22 R N -1.996 118.485 120.500 -0.032 0.000 2.091 22 R HA -0.330 4.002 4.340 -0.014 0.000 0.238 22 R C 2.514 178.810 176.300 -0.008 0.000 1.136 22 R CA 2.982 59.066 56.100 -0.027 0.000 0.959 22 R CB -0.454 29.802 30.300 -0.075 0.000 0.856 22 R HN -0.095 8.146 8.270 -0.048 0.000 0.437 23 I N 0.314 120.891 120.570 0.011 0.000 2.163 23 I HA -0.415 3.754 4.170 -0.001 0.000 0.240 23 I C 1.773 177.928 176.117 0.063 0.000 1.081 23 I CA 3.975 65.290 61.300 0.024 0.000 1.353 23 I CB -0.162 37.852 38.000 0.024 0.000 1.054 23 I HN -0.145 8.058 8.210 0.003 0.009 0.407 24 W N -0.097 121.167 121.300 -0.060 0.000 2.317 24 W HA -0.431 4.238 4.660 0.016 0.000 0.318 24 W C 1.807 178.300 176.519 -0.043 0.000 1.227 24 W CA 4.374 61.702 57.345 -0.030 0.000 1.269 24 W CB 0.131 29.566 29.460 -0.042 0.000 1.155 24 W HN -0.238 8.087 8.180 0.243 0.000 0.484 25 L N -3.360 118.035 121.223 0.287 0.000 2.046 25 L HA -0.481 4.020 4.340 0.268 0.000 0.208 25 L C 2.493 179.375 176.870 0.020 0.000 1.077 25 L CA 3.483 58.351 54.840 0.046 0.000 0.747 25 L CB -1.197 40.523 42.059 -0.565 0.000 0.896 25 L HN 0.274 8.615 8.230 0.185 0.000 0.432 26 E N -0.550 119.650 120.200 0.001 0.000 2.077 26 E HA -0.335 4.199 4.350 0.031 -0.166 0.193 26 E C 2.508 179.101 176.600 -0.011 0.000 0.989 26 E CA 2.832 59.238 56.400 0.010 0.000 0.800 26 E CB -0.224 29.479 29.700 0.005 0.000 0.746 26 E HN -0.195 8.060 8.360 -0.003 0.104 0.452 27 D N -1.854 118.510 120.400 -0.060 0.000 2.117 27 D HA -0.231 4.352 4.640 -0.095 0.000 0.198 27 D C 1.390 177.605 176.300 -0.143 0.000 0.982 27 D CA 2.264 56.187 54.000 -0.128 0.000 0.828 27 D CB 0.121 40.788 40.800 -0.222 0.000 0.967 27 D HN -0.103 8.051 8.370 -0.056 0.182 0.464 28 H N -2.123 116.797 119.070 -0.250 0.000 2.518 28 H HA -0.175 4.238 4.556 -0.239 0.000 0.289 28 H C 0.774 176.068 175.328 -0.057 0.000 1.051 28 H CA 1.005 56.939 56.048 -0.190 0.000 1.280 28 H CB 1.016 30.711 29.762 -0.111 0.000 1.380 28 H HN -0.301 7.857 8.280 -0.077 0.076 0.566 29 G N -1.255 107.579 108.800 0.057 0.000 2.134 29 G HA2 -0.402 3.574 3.960 0.026 0.000 0.209 29 G HA3 -0.402 3.567 3.960 0.015 0.000 0.209 29 G C -1.002 173.977 174.900 0.131 0.000 0.993 29 G CA -0.146 44.987 45.100 0.056 0.000 0.669 29 G HN -0.555 7.581 8.290 0.048 0.182 0.519 30 I N 0.336 121.006 120.570 0.167 0.000 2.460 30 I HA 0.036 4.322 4.170 0.193 0.000 0.298 30 I C -1.386 174.847 176.117 0.193 0.000 0.989 30 I CA -0.851 60.563 61.300 0.190 0.000 1.173 30 I CB 1.643 39.759 38.000 0.193 0.000 1.338 30 I HN -0.247 8.056 8.210 0.155 0.000 0.456 31 D N 6.426 126.968 120.400 0.236 0.000 2.313 31 D HA 0.200 4.951 4.640 0.184 0.000 0.239 31 D C -1.822 174.701 176.300 0.373 0.000 1.142 31 D CA -0.002 54.133 54.000 0.225 0.000 0.847 31 D CB 1.137 42.016 40.800 0.132 0.000 1.082 31 D HN 0.330 8.831 8.370 0.219 0.000 0.480 32 Y N 4.091 124.421 120.300 0.050 0.000 2.341 32 Y HA 0.519 5.323 4.550 0.043 -0.229 0.338 32 Y C 0.340 176.264 175.900 0.039 0.000 0.965 32 Y CA -2.190 55.938 58.100 0.047 0.000 1.108 32 Y CB 2.478 40.971 38.460 0.056 0.000 1.180 32 Y HN 0.139 8.614 8.280 0.324 0.000 0.458 33 T N 8.031 122.604 114.554 0.032 0.000 2.727 33 T HA -0.010 4.355 4.350 0.024 0.000 0.295 33 T C -1.058 173.646 174.700 0.007 0.000 0.915 33 T CA 0.402 62.489 62.100 -0.021 0.000 1.066 33 T CB 0.198 68.981 68.868 -0.141 0.000 0.891 33 T HN 0.455 8.639 8.240 -0.093 0.000 0.516 34 F N 10.249 130.150 119.950 -0.081 0.000 2.471 34 F HA -0.009 4.590 4.527 -0.031 -0.091 0.365 34 F C -2.290 173.453 175.800 -0.096 0.000 1.095 34 F CA -1.049 56.917 58.000 -0.056 0.000 1.174 34 F CB 0.170 39.164 39.000 -0.009 0.000 1.105 34 F HN 0.643 9.064 8.300 0.202 0.000 0.535 35 H N 9.136 127.865 119.070 -0.568 0.000 2.589 35 H HA 0.306 4.461 4.556 -0.668 0.000 0.335 35 H C -2.041 172.957 175.328 -0.550 0.000 1.019 35 H CA -2.124 53.524 56.048 -0.668 0.000 1.213 35 H CB 3.848 33.129 29.762 -0.801 0.000 1.472 35 H HN 0.399 8.613 8.280 -0.110 0.000 0.508 36 D N 6.481 126.650 120.400 -0.384 0.000 2.264 36 D HA 0.233 5.020 4.640 -0.103 -0.209 0.249 36 D C 1.744 177.954 176.300 -0.150 0.000 1.070 36 D CA -0.729 53.119 54.000 -0.253 0.000 0.912 36 D CB 2.504 43.104 40.800 -0.333 0.000 1.193 36 D HN 0.418 8.593 8.370 -0.324 0.000 0.427 37 Y N 3.535 123.816 120.300 -0.032 0.000 2.193 37 Y HA -0.213 4.534 4.550 -0.019 -0.208 0.285 37 Y C 1.645 177.526 175.900 -0.032 0.000 1.166 37 Y CA 1.758 59.842 58.100 -0.026 0.000 1.181 37 Y CB -0.570 37.877 38.460 -0.022 0.000 0.976 37 Y HN 0.494 9.002 8.280 0.380 0.000 0.520 38 K N -2.212 117.667 120.400 -0.868 0.000 2.186 38 K HA -0.155 3.994 4.320 -0.285 0.000 0.202 38 K C 1.979 178.412 176.600 -0.278 0.000 1.052 38 K CA 1.489 57.453 56.287 -0.538 0.000 0.965 38 K CB -0.183 31.900 32.500 -0.695 0.000 0.746 38 K HN -0.531 7.036 8.250 -1.532 -0.236 0.457 39 K N -0.323 119.916 120.400 -0.268 0.000 2.026 39 K HA -0.238 4.023 4.320 -0.099 0.000 0.208 39 K C 1.860 178.438 176.600 -0.038 0.000 1.048 39 K CA 2.529 58.750 56.287 -0.110 0.000 0.929 39 K CB -0.046 32.420 32.500 -0.057 0.000 0.713 39 K HN -0.479 7.449 8.250 -0.365 0.103 0.439 40 E N -3.112 116.956 120.200 -0.219 0.000 2.274 40 E HA -0.162 4.140 4.350 -0.080 0.000 0.194 40 E C 0.530 177.084 176.600 -0.075 0.000 0.996 40 E CA 0.259 56.485 56.400 -0.291 0.000 0.840 40 E CB 0.594 29.932 29.700 -0.603 0.000 0.772 40 E HN -0.233 7.951 8.360 -0.294 0.000 0.491 41 G N 0.441 109.203 108.800 -0.063 0.000 3.110 41 G HA2 -0.393 3.551 3.960 -0.027 0.000 0.506 41 G HA3 -0.393 3.561 3.960 -0.011 0.000 0.506 41 G C -1.334 173.577 174.900 0.018 0.000 1.077 41 G CA -0.335 44.754 45.100 -0.019 0.000 0.960 41 G HN -0.590 7.503 8.290 -0.101 0.137 0.434 42 L N 2.267 123.518 121.223 0.048 0.000 2.313 42 L HA 0.128 4.535 4.340 0.112 0.000 0.282 42 L C -0.906 176.001 176.870 0.062 0.000 1.092 42 L CA 0.130 55.024 54.840 0.090 0.000 0.831 42 L CB 0.226 42.365 42.059 0.133 0.000 1.159 42 L HN -0.055 8.199 8.230 0.039 0.000 0.442 43 D N 5.164 125.596 120.400 0.053 0.000 2.652 43 D HA 0.211 4.870 4.640 0.032 0.000 0.285 43 D C 0.136 176.453 176.300 0.028 0.000 1.173 43 D CA -0.949 53.069 54.000 0.031 0.000 0.981 43 D CB 3.882 44.689 40.800 0.011 0.000 1.440 43 D HN -0.452 7.957 8.370 0.064 0.000 0.485 44 A N -0.246 122.583 122.820 0.015 0.000 1.917 44 A HA -0.237 4.094 4.320 0.019 0.000 0.219 44 A C 1.761 179.343 177.584 -0.003 0.000 1.182 44 A CA 3.518 55.561 52.037 0.010 0.000 0.633 44 A CB -0.111 18.890 19.000 0.002 0.000 0.819 44 A HN 0.527 8.683 8.150 0.011 0.000 0.448 45 E N -1.033 119.155 120.200 -0.020 0.000 2.031 45 E HA -0.450 3.873 4.350 -0.045 0.000 0.193 45 E C 1.927 178.474 176.600 -0.089 0.000 0.994 45 E CA 3.451 59.821 56.400 -0.049 0.000 0.800 45 E CB -0.481 29.188 29.700 -0.052 0.000 0.752 45 E HN 0.090 8.435 8.360 -0.015 0.006 0.447 46 T N 0.820 115.323 114.554 -0.084 0.000 2.684 46 T HA -0.393 3.746 4.350 -0.352 0.000 0.267 46 T C 1.593 176.250 174.700 -0.071 0.000 1.036 46 T CA 3.986 65.987 62.100 -0.166 0.000 1.148 46 T CB -0.200 68.657 68.868 -0.019 0.000 0.863 46 T HN -0.227 7.986 8.240 -0.045 0.000 0.436 47 L N 1.481 122.762 121.223 0.096 0.000 1.989 47 L HA -0.391 4.151 4.340 0.337 0.000 0.211 47 L C 1.560 178.494 176.870 0.107 0.000 1.071 47 L CA 3.329 58.273 54.840 0.173 0.000 0.749 47 L CB -1.013 41.109 42.059 0.105 0.000 0.890 47 L HN 0.377 8.648 8.230 0.068 0.000 0.431 48 D N -1.086 119.330 120.400 0.026 0.000 2.104 48 D HA -0.357 4.305 4.640 0.036 0.000 0.194 48 D C 2.591 178.876 176.300 -0.025 0.000 0.994 48 D CA 3.505 57.510 54.000 0.008 0.000 0.830 48 D CB -0.084 40.708 40.800 -0.013 0.000 0.959 48 D HN -0.158 8.218 8.370 0.010 0.000 0.452 49 R N -1.105 119.321 120.500 -0.123 0.000 2.091 49 R HA -0.343 3.914 4.340 -0.138 0.000 0.238 49 R C 2.851 179.042 176.300 -0.182 0.000 1.136 49 R CA 3.480 59.453 56.100 -0.213 0.000 0.959 49 R CB -0.106 29.963 30.300 -0.385 0.000 0.856 49 R HN -0.270 7.915 8.270 -0.143 0.000 0.437 50 F N -0.193 119.727 119.950 -0.050 0.000 2.084 50 F HA -0.257 4.226 4.527 -0.073 0.000 0.296 50 F C 1.947 177.734 175.800 -0.022 0.000 1.111 50 F CA 3.203 61.170 58.000 -0.054 0.000 1.224 50 F CB -0.528 38.435 39.000 -0.063 0.000 0.991 50 F HN 0.131 8.240 8.300 -0.176 0.085 0.471 51 L N -1.385 119.959 121.223 0.202 0.000 2.187 51 L HA -0.279 4.248 4.340 0.159 -0.091 0.213 51 L C 1.602 178.534 176.870 0.102 0.000 1.100 51 L CA 2.492 57.422 54.840 0.150 0.000 0.765 51 L CB -0.808 41.339 42.059 0.146 0.000 0.904 51 L HN 0.242 8.598 8.230 0.209 0.000 0.437 52 K N -3.728 116.710 120.400 0.064 0.000 2.305 52 K HA -0.156 4.190 4.320 0.043 0.000 0.199 52 K C 1.526 178.139 176.600 0.022 0.000 1.047 52 K CA 2.095 58.402 56.287 0.033 0.000 0.976 52 K CB 0.067 32.569 32.500 0.004 0.000 0.765 52 K HN -0.107 8.043 8.250 0.055 0.133 0.474 53 T N -0.638 113.936 114.554 0.032 0.000 2.978 53 T HA -0.082 4.273 4.350 0.008 0.000 0.262 53 T C -0.036 174.680 174.700 0.026 0.000 1.063 53 T CA 1.928 64.044 62.100 0.027 0.000 1.140 53 T CB 1.073 69.966 68.868 0.042 0.000 0.886 53 T HN -0.384 7.728 8.240 0.053 0.159 0.470 54 V N -3.763 116.173 119.914 0.037 0.000 3.114 54 V HA 0.575 4.683 4.120 -0.019 0.000 0.308 54 V C -3.138 172.946 176.094 -0.017 0.000 1.168 54 V CA -4.137 58.163 62.300 -0.001 0.000 1.015 54 V CB 1.776 33.595 31.823 -0.007 0.000 1.050 54 V HN -0.212 8.018 8.190 0.067 0.000 0.433 55 P HA 0.163 4.465 4.420 -0.197 0.000 0.271 55 P C 0.988 178.167 177.300 -0.201 0.000 1.216 55 P CA -0.278 62.684 63.100 -0.230 0.000 0.776 55 P CB 0.858 32.344 31.700 -0.357 0.000 0.881 56 W N 2.549 123.855 121.300 0.010 0.000 2.387 56 W HA -0.348 4.315 4.660 0.006 0.000 0.272 56 W C 0.706 177.231 176.519 0.010 0.000 1.224 56 W CA 2.473 59.824 57.345 0.010 0.000 1.210 56 W CB -1.002 28.468 29.460 0.016 0.000 1.125 56 W HN 0.192 8.225 8.180 -0.246 0.000 0.572 57 E N -0.826 119.063 120.200 -0.519 0.000 2.152 57 E HA -0.324 4.056 4.350 0.051 0.000 0.192 57 E C 0.010 176.519 176.600 -0.152 0.000 0.983 57 E CA 2.027 58.202 56.400 -0.375 0.000 0.818 57 E CB -0.778 28.448 29.700 -0.790 0.000 0.758 57 E HN 0.127 7.728 8.360 -1.195 0.042 0.467 58 Q N -3.123 116.575 119.800 -0.170 0.000 2.186 58 Q HA 0.199 4.482 4.340 -0.095 0.000 0.241 58 Q C -0.780 175.177 176.000 -0.071 0.000 0.849 58 Q CA -1.092 54.645 55.803 -0.110 0.000 1.053 58 Q CB 0.195 28.859 28.738 -0.124 0.000 1.146 58 Q HN -0.273 7.713 8.270 -0.237 0.141 0.475 59 L N -1.350 119.859 121.223 -0.024 0.000 2.575 59 L HA 0.067 4.370 4.340 -0.061 0.000 0.228 59 L C -2.071 174.785 176.870 -0.023 0.000 1.075 59 L CA 0.882 55.709 54.840 -0.021 0.000 0.867 59 L CB 2.473 44.552 42.059 0.035 0.000 1.097 59 L HN -0.622 7.443 8.230 0.011 0.171 0.485 60 L N -6.668 114.567 121.223 0.020 0.000 2.410 60 L HA 0.504 4.832 4.340 -0.020 0.000 0.270 60 L C -1.618 175.264 176.870 0.021 0.000 0.983 60 L CA -1.758 53.095 54.840 0.021 0.000 0.822 60 L CB 2.713 44.812 42.059 0.068 0.000 1.285 60 L HN -0.945 7.315 8.230 0.049 0.000 0.409 61 N N 3.677 122.374 118.700 -0.006 0.000 2.353 61 N HA -0.277 4.436 4.740 -0.045 0.000 0.248 61 N C -0.389 175.122 175.510 0.001 0.000 1.240 61 N CA 0.819 53.857 53.050 -0.019 0.000 0.862 61 N CB 0.768 39.242 38.487 -0.022 0.000 1.086 61 N HN -0.296 8.072 8.380 -0.020 0.000 0.453 62 R N -0.421 120.023 120.500 -0.094 0.000 2.394 62 R HA 0.014 4.280 4.340 -0.123 0.000 0.220 62 R C -0.379 175.772 176.300 -0.248 0.000 0.887 62 R CA 0.365 56.297 56.100 -0.280 0.000 1.034 62 R CB 0.940 30.905 30.300 -0.558 0.000 1.179 62 R HN 0.210 8.416 8.270 -0.108 0.000 0.561 63 A N -0.733 122.011 122.820 -0.127 0.000 2.532 63 A HA 0.148 4.416 4.320 -0.087 0.000 0.273 63 A C -0.530 177.047 177.584 -0.012 0.000 1.342 63 A CA -0.066 51.927 52.037 -0.073 0.000 0.929 63 A CB -0.669 18.289 19.000 -0.069 0.000 1.051 63 A HN -0.430 7.656 8.150 -0.107 0.000 0.521 64 G N -1.077 107.738 108.800 0.026 0.000 3.209 64 G HA2 0.202 4.176 3.960 0.024 0.000 0.236 64 G HA3 0.202 4.394 3.960 0.031 -0.213 0.236 64 G C -0.008 174.936 174.900 0.074 0.000 1.329 64 G CA -0.921 44.203 45.100 0.040 0.000 1.015 64 G HN -0.638 7.571 8.290 0.041 0.105 0.571 65 T N 0.196 114.782 114.554 0.053 0.000 2.978 65 T HA -0.096 4.288 4.350 0.057 0.000 0.262 65 T C 1.556 176.289 174.700 0.056 0.000 1.063 65 T CA 2.418 64.548 62.100 0.050 0.000 1.140 65 T CB -0.048 68.835 68.868 0.025 0.000 0.886 65 T HN 0.399 8.660 8.240 0.035 0.000 0.470 66 T N 2.134 116.723 114.554 0.059 0.000 2.635 66 T HA -0.354 4.007 4.350 0.018 0.000 0.267 66 T C 1.270 176.017 174.700 0.078 0.000 1.040 66 T CA 3.440 65.570 62.100 0.051 0.000 1.156 66 T CB -0.961 67.936 68.868 0.049 0.000 0.863 66 T HN 0.086 8.357 8.240 0.051 0.000 0.430 67 F N 1.571 121.518 119.950 -0.005 0.000 2.186 67 F HA -0.284 4.245 4.527 0.005 0.000 0.299 67 F C 1.358 177.159 175.800 0.001 0.000 1.090 67 F CA 2.589 60.591 58.000 0.003 0.000 1.307 67 F CB 0.150 39.157 39.000 0.012 0.000 1.019 67 F HN -0.222 8.236 8.300 0.262 0.000 0.489 68 R N -2.814 117.788 120.500 0.170 0.000 2.280 68 R HA -0.240 4.160 4.340 0.101 0.000 0.207 68 R C 0.828 177.115 176.300 -0.021 0.000 1.043 68 R CA 1.717 57.866 56.100 0.082 0.000 1.006 68 R CB -0.213 30.146 30.300 0.099 0.000 0.885 68 R HN -0.743 7.578 8.270 0.215 0.078 0.467 69 K N -2.213 118.163 120.400 -0.041 0.000 2.002 69 K HA -0.278 4.022 4.320 -0.034 0.000 0.209 69 K C 0.777 177.320 176.600 -0.094 0.000 1.048 69 K CA 1.921 58.175 56.287 -0.055 0.000 0.930 69 K CB 0.251 32.722 32.500 -0.048 0.000 0.714 69 K HN -0.413 7.644 8.250 -0.018 0.182 0.438 70 L N -1.336 119.789 121.223 -0.164 0.000 2.464 70 L HA 0.055 4.317 4.340 -0.130 0.000 0.264 70 L C -1.637 175.131 176.870 -0.171 0.000 1.199 70 L CA -1.948 52.782 54.840 -0.182 0.000 0.818 70 L CB -1.588 40.315 42.059 -0.259 0.000 1.102 70 L HN -0.543 7.565 8.230 -0.203 0.000 0.473 71 P HA 0.130 4.508 4.420 -0.070 0.000 0.282 71 P C 0.460 177.700 177.300 -0.100 0.000 1.286 71 P CA -0.920 62.126 63.100 -0.091 0.000 0.777 71 P CB 1.023 32.683 31.700 -0.067 0.000 1.184 72 E N -1.467 118.701 120.200 -0.052 0.000 2.107 72 E HA -0.377 3.961 4.350 -0.020 0.000 0.191 72 E C 2.143 178.726 176.600 -0.029 0.000 0.982 72 E CA 3.852 60.236 56.400 -0.026 0.000 0.809 72 E CB -0.380 29.320 29.700 -0.000 0.000 0.756 72 E HN 0.388 8.725 8.360 -0.039 0.000 0.459 73 D N -0.839 119.539 120.400 -0.036 0.000 2.084 73 D HA -0.171 4.460 4.640 -0.015 0.000 0.196 73 D C 2.155 178.425 176.300 -0.050 0.000 0.985 73 D CA 3.055 57.036 54.000 -0.032 0.000 0.826 73 D CB -0.408 40.373 40.800 -0.031 0.000 0.978 73 D HN -0.150 8.197 8.370 -0.038 0.000 0.456 74 V N -1.647 118.217 119.914 -0.083 0.000 2.358 74 V HA -0.362 3.703 4.120 -0.092 0.000 0.246 74 V C 0.985 176.988 176.094 -0.152 0.000 1.047 74 V CA 2.500 64.731 62.300 -0.114 0.000 1.035 74 V CB -0.271 31.471 31.823 -0.135 0.000 0.658 74 V HN -0.380 7.759 8.190 -0.084 0.000 0.452 75 R N -3.945 116.420 120.500 -0.226 0.000 2.139 75 R HA -0.323 3.606 4.340 -0.685 0.000 0.243 75 R C 2.070 178.371 176.300 0.002 0.000 1.145 75 R CA 2.906 58.783 56.100 -0.372 0.000 0.976 75 R CB -0.138 29.907 30.300 -0.426 0.000 0.866 75 R HN -0.353 7.795 8.270 -0.204 0.000 0.449 76 S N -3.638 112.082 115.700 0.032 0.000 2.492 76 S HA 0.007 4.579 4.470 0.171 0.000 0.218 76 S C 0.497 175.134 174.600 0.061 0.000 1.016 76 S CA 1.074 59.331 58.200 0.095 0.000 0.916 76 S CB 0.687 63.931 63.200 0.073 0.000 0.791 76 S HN -0.590 7.574 8.310 -0.019 0.135 0.513 77 N N 1.322 120.024 118.700 0.003 0.000 2.558 77 N HA 0.139 4.880 4.740 0.002 0.000 0.281 77 N C -1.639 173.830 175.510 -0.069 0.000 1.219 77 N CA -0.549 52.489 53.050 -0.021 0.000 0.942 77 N CB -0.246 38.219 38.487 -0.036 0.000 1.241 77 N HN -0.413 7.823 8.380 -0.023 0.130 0.511 78 V N -0.756 119.123 119.914 -0.059 0.000 2.637 78 V HA -0.097 3.905 4.120 -0.197 0.000 0.296 78 V C -1.155 174.701 176.094 -0.397 0.000 1.046 78 V CA 0.503 62.689 62.300 -0.189 0.000 1.066 78 V CB 1.054 32.828 31.823 -0.081 0.000 0.968 78 V HN -0.464 7.653 8.190 0.025 0.088 0.483 79 D N 7.740 127.831 120.400 -0.514 0.000 2.523 79 D HA 0.132 4.407 4.640 -0.607 0.000 0.236 79 D C -0.229 175.590 176.300 -0.801 0.000 1.094 79 D CA -1.037 52.616 54.000 -0.578 0.000 0.942 79 D CB 2.007 42.634 40.800 -0.289 0.000 1.447 79 D HN -0.400 7.719 8.370 -0.419 0.000 0.479 80 A N 0.560 122.952 122.820 -0.713 0.000 1.883 80 A HA -0.226 3.542 4.320 -0.920 0.000 0.217 80 A C 1.876 179.284 177.584 -0.293 0.000 1.186 80 A CA 3.450 55.149 52.037 -0.562 0.000 0.624 80 A CB -0.335 18.545 19.000 -0.200 0.000 0.822 80 A HN 0.416 8.264 8.150 -0.503 0.000 0.444 81 A N -1.007 121.688 122.820 -0.207 0.000 1.859 81 A HA -0.227 4.038 4.320 -0.092 0.000 0.217 81 A C 2.172 179.675 177.584 -0.135 0.000 1.198 81 A CA 3.190 55.149 52.037 -0.131 0.000 0.629 81 A CB -1.326 17.611 19.000 -0.104 0.000 0.830 81 A HN 0.510 8.535 8.150 -0.208 0.000 0.446 82 S N -0.324 115.272 115.700 -0.173 0.000 2.359 82 S HA -0.355 4.049 4.470 -0.109 0.000 0.223 82 S C 2.448 176.968 174.600 -0.133 0.000 1.039 82 S CA 3.359 61.470 58.200 -0.148 0.000 1.042 82 S CB -0.535 62.562 63.200 -0.171 0.000 0.915 82 S HN -0.130 8.059 8.310 -0.203 0.000 0.439 83 A N 2.557 125.263 122.820 -0.191 0.000 1.859 83 A HA -0.505 3.784 4.320 -0.053 0.000 0.217 83 A C 1.712 179.278 177.584 -0.030 0.000 1.198 83 A CA 3.040 55.018 52.037 -0.098 0.000 0.629 83 A CB -0.626 18.305 19.000 -0.115 0.000 0.830 83 A HN 0.092 8.058 8.150 -0.307 0.000 0.446 84 R N -2.521 117.957 120.500 -0.036 0.000 2.103 84 R HA -0.467 3.896 4.340 0.039 0.000 0.242 84 R C 2.756 179.054 176.300 -0.004 0.000 1.142 84 R CA 3.833 59.935 56.100 0.004 0.000 0.960 84 R CB -0.193 30.107 30.300 -0.000 0.000 0.858 84 R HN 0.217 8.435 8.270 -0.086 0.000 0.439 85 E N -0.808 119.376 120.200 -0.028 0.000 2.153 85 E HA -0.273 4.069 4.350 -0.013 0.000 0.194 85 E C 2.696 179.284 176.600 -0.020 0.000 0.988 85 E CA 2.912 59.298 56.400 -0.024 0.000 0.811 85 E CB -0.405 29.273 29.700 -0.038 0.000 0.746 85 E HN -0.181 8.071 8.360 -0.048 0.079 0.466 86 L N -0.147 121.061 121.223 -0.025 0.000 2.109 86 L HA -0.200 4.125 4.340 -0.026 0.000 0.207 86 L C 2.540 179.401 176.870 -0.015 0.000 1.086 86 L CA 2.832 57.659 54.840 -0.022 0.000 0.760 86 L CB -0.870 41.176 42.059 -0.021 0.000 0.910 86 L HN 0.186 8.271 8.230 -0.034 0.125 0.437 87 M N -2.535 117.063 119.600 -0.003 0.000 2.156 87 M HA -0.237 4.227 4.480 -0.028 0.000 0.264 87 M C 2.155 178.459 176.300 0.007 0.000 1.067 87 M CA 1.614 56.911 55.300 -0.005 0.000 1.131 87 M CB -0.969 31.641 32.600 0.016 0.000 1.368 87 M HN -0.043 8.162 8.290 0.003 0.087 0.416 88 L N -3.125 118.110 121.223 0.020 0.000 2.093 88 L HA -0.165 4.204 4.340 0.049 0.000 0.208 88 L C 1.166 178.051 176.870 0.025 0.000 1.085 88 L CA 1.686 56.545 54.840 0.032 0.000 0.755 88 L CB -0.099 41.976 42.059 0.027 0.000 0.904 88 L HN -0.096 8.144 8.230 0.017 0.000 0.435 89 A N -3.078 119.747 122.820 0.009 0.000 1.874 89 A HA -0.044 4.284 4.320 0.014 0.000 0.214 89 A C 0.186 177.773 177.584 0.004 0.000 1.189 89 A CA 1.556 53.597 52.037 0.006 0.000 0.615 89 A CB 1.117 20.114 19.000 -0.006 0.000 0.830 89 A HN -0.314 7.736 8.150 0.002 0.101 0.443 90 Q N -3.289 116.500 119.800 -0.018 0.000 3.244 90 Q HA 0.531 4.847 4.340 -0.040 0.000 0.249 90 Q C -1.902 174.038 176.000 -0.100 0.000 0.951 90 Q CA -3.310 52.463 55.803 -0.050 0.000 0.740 90 Q CB -0.146 28.563 28.738 -0.049 0.000 1.334 90 Q HN -0.152 7.987 8.270 -0.020 0.119 0.448 91 P HA -0.041 4.324 4.420 -0.120 -0.017 0.234 91 P C 0.812 177.891 177.300 -0.369 0.000 1.167 91 P CA 1.077 64.076 63.100 -0.169 0.000 0.763 91 P CB -0.146 31.524 31.700 -0.051 0.000 0.835 92 S N -1.281 114.100 115.700 -0.532 0.000 2.469 92 S HA -0.217 3.678 4.470 -0.957 0.000 0.238 92 S C 0.586 175.009 174.600 -0.294 0.000 0.998 92 S CA 2.639 60.462 58.200 -0.628 0.000 0.957 92 S CB -1.043 61.850 63.200 -0.511 0.000 0.764 92 S HN 0.100 8.085 8.310 -0.416 0.075 0.514 93 M N -2.423 117.060 119.600 -0.196 0.000 2.509 93 M HA 0.154 4.576 4.480 -0.096 0.000 0.250 93 M C -0.482 175.759 176.300 -0.099 0.000 1.132 93 M CA 0.913 56.148 55.300 -0.109 0.000 1.080 93 M CB 1.180 33.744 32.600 -0.060 0.000 1.408 93 M HN -0.694 7.419 8.290 -0.198 0.059 0.484 94 V N 2.300 122.133 119.914 -0.134 0.000 2.814 94 V HA -0.378 3.823 4.120 -0.100 -0.141 0.307 94 V C 0.735 176.757 176.094 -0.120 0.000 1.089 94 V CA 1.797 64.018 62.300 -0.132 0.000 1.212 94 V CB 0.196 31.903 31.823 -0.194 0.000 0.912 94 V HN -0.541 7.363 8.190 -0.174 0.182 0.497 95 K N 6.958 127.290 120.400 -0.112 0.000 2.494 95 K HA -0.252 4.015 4.320 -0.088 0.000 0.273 95 K C -1.086 175.449 176.600 -0.108 0.000 0.970 95 K CA 1.361 57.584 56.287 -0.106 0.000 0.963 95 K CB 0.520 32.952 32.500 -0.115 0.000 0.913 95 K HN 0.424 8.494 8.250 -0.109 0.115 0.502 96 R N -0.840 119.604 120.500 -0.093 0.000 2.753 96 R HA 0.297 4.665 4.340 -0.070 -0.070 0.272 96 R C -2.807 173.444 176.300 -0.080 0.000 1.034 96 R CA -2.168 53.891 56.100 -0.068 0.000 0.869 96 R CB -0.363 29.925 30.300 -0.020 0.000 1.264 96 R HN -0.157 8.055 8.270 -0.095 0.000 0.481 97 P HA 0.058 4.494 4.420 0.027 0.000 0.273 97 P C -2.587 174.682 177.300 -0.051 0.000 1.250 97 P CA -0.346 62.740 63.100 -0.023 0.000 0.793 97 P CB 1.468 33.163 31.700 -0.008 0.000 1.011 98 V N -1.617 118.314 119.914 0.028 0.000 2.588 98 V HA 0.501 4.749 4.120 -0.066 -0.167 0.304 98 V C -1.023 175.135 176.094 0.107 0.000 1.042 98 V CA -1.160 61.150 62.300 0.017 0.000 0.877 98 V CB 3.385 35.204 31.823 -0.007 0.000 0.996 98 V HN 0.077 8.327 8.190 0.100 0.000 0.425 99 L N 7.008 128.262 121.223 0.051 0.000 2.296 99 L HA 0.434 4.951 4.340 0.079 -0.129 0.286 99 L C -1.621 175.297 176.870 0.080 0.000 1.023 99 L CA -0.843 54.036 54.840 0.066 0.000 0.812 99 L CB 1.859 43.943 42.059 0.042 0.000 1.223 99 L HN 0.747 8.968 8.230 -0.016 0.000 0.421 100 E N 4.677 124.955 120.200 0.130 0.000 2.145 100 E HA 0.498 5.035 4.350 0.077 -0.140 0.270 100 E C -1.675 174.966 176.600 0.067 0.000 0.906 100 E CA -1.212 55.262 56.400 0.124 0.000 0.761 100 E CB 2.559 32.403 29.700 0.239 0.000 1.116 100 E HN 0.413 8.858 8.360 0.141 0.000 0.408 101 R N 5.218 125.743 120.500 0.040 0.000 2.531 101 R HA 0.345 4.698 4.340 0.023 0.000 0.293 101 R C -1.325 174.988 176.300 0.023 0.000 1.124 101 R CA -0.573 55.542 56.100 0.026 0.000 0.945 101 R CB 2.420 32.734 30.300 0.022 0.000 1.195 101 R HN 0.039 8.332 8.270 0.039 0.000 0.433 102 D N 2.609 123.020 120.400 0.019 0.000 2.837 102 D HA -0.288 4.358 4.640 0.010 0.000 0.230 102 D C 0.743 177.044 176.300 0.002 0.000 1.152 102 D CA 0.677 54.684 54.000 0.012 0.000 0.736 102 D CB -0.275 40.533 40.800 0.014 0.000 1.084 102 D HN 0.742 9.126 8.370 0.022 0.000 0.429 103 G N -2.978 105.821 108.800 -0.002 0.000 2.579 103 G HA2 -0.408 3.524 3.960 -0.046 0.000 0.222 103 G HA3 -0.408 3.534 3.960 -0.029 0.000 0.222 103 G C -0.599 174.293 174.900 -0.013 0.000 1.201 103 G CA -0.207 44.879 45.100 -0.024 0.000 0.710 103 G HN 0.293 8.565 8.290 0.008 0.023 0.516 104 K N 2.474 122.876 120.400 0.003 0.000 2.453 104 K HA -0.136 4.189 4.320 0.009 0.000 0.280 104 K C -1.112 175.502 176.600 0.023 0.000 1.045 104 K CA 0.013 56.308 56.287 0.013 0.000 1.059 104 K CB 0.423 32.935 32.500 0.020 0.000 0.901 104 K HN -0.485 7.675 8.250 0.005 0.094 0.475 105 L N 6.295 127.535 121.223 0.028 0.000 2.325 105 L HA 0.793 5.343 4.340 0.038 -0.186 0.279 105 L C -0.816 176.057 176.870 0.006 0.000 1.054 105 L CA -1.039 53.821 54.840 0.034 0.000 0.804 105 L CB 2.119 44.221 42.059 0.073 0.000 1.200 105 L HN 0.152 8.397 8.230 0.026 0.000 0.436 106 M N 5.569 125.158 119.600 -0.018 0.000 2.518 106 M HA 0.359 4.806 4.480 -0.055 0.000 0.300 106 M C -1.929 174.266 176.300 -0.174 0.000 1.175 106 M CA -0.704 54.555 55.300 -0.069 0.000 0.890 106 M CB 4.323 36.907 32.600 -0.027 0.000 1.710 106 M HN 0.593 8.879 8.290 -0.007 0.000 0.453 107 V N 2.257 121.985 119.914 -0.311 0.000 2.567 107 V HA 0.278 4.227 4.120 -0.285 0.000 0.289 107 V C 0.732 176.364 176.094 -0.770 0.000 1.049 107 V CA -1.784 60.262 62.300 -0.423 0.000 0.969 107 V CB 0.446 32.058 31.823 -0.352 0.000 0.995 107 V HN 0.104 8.123 8.190 -0.285 0.000 0.471 108 G N 4.480 112.968 108.800 -0.520 0.000 2.491 108 G HA2 -0.155 3.490 3.960 -0.526 0.000 0.238 108 G HA3 -0.155 3.642 3.960 -0.319 -0.028 0.238 108 G C -1.390 173.124 174.900 -0.644 0.000 1.277 108 G CA 0.497 45.284 45.100 -0.521 0.000 0.851 108 G HN -0.088 7.998 8.290 -0.339 0.000 0.573 109 F N 0.516 120.332 119.950 -0.223 0.000 2.556 109 F HA 0.171 4.619 4.527 -0.132 0.000 0.327 109 F C -0.302 175.368 175.800 -0.216 0.000 1.059 109 F CA -1.369 56.518 58.000 -0.189 0.000 0.953 109 F CB 2.533 41.447 39.000 -0.145 0.000 1.227 109 F HN -0.149 7.916 8.300 -0.392 0.000 0.478 110 K N 2.301 122.753 120.400 0.087 0.000 2.286 110 K HA 0.110 4.412 4.320 -0.030 0.000 0.256 110 K C -0.100 176.477 176.600 -0.038 0.000 0.999 110 K CA -0.794 55.496 56.287 0.005 0.000 0.908 110 K CB -0.260 32.258 32.500 0.031 0.000 0.981 110 K HN 0.288 8.639 8.250 0.169 0.000 0.500 111 P HA -0.082 4.186 4.420 -0.253 0.000 0.215 111 P C 0.804 178.160 177.300 0.094 0.000 1.157 111 P CA 2.581 65.663 63.100 -0.031 0.000 0.859 111 P CB 0.029 31.785 31.700 0.094 0.000 0.786 112 A N -1.776 121.103 122.820 0.098 0.000 1.940 112 A HA -0.203 4.202 4.320 0.142 0.000 0.219 112 A C 2.419 180.064 177.584 0.101 0.000 1.176 112 A CA 3.278 55.380 52.037 0.109 0.000 0.631 112 A CB -1.257 17.789 19.000 0.076 0.000 0.814 112 A HN 0.279 8.473 8.150 0.074 0.000 0.446 113 Q N -2.368 117.477 119.800 0.075 0.000 2.049 113 Q HA -0.215 4.158 4.340 0.053 0.000 0.198 113 Q C 2.282 178.341 176.000 0.098 0.000 0.971 113 Q CA 2.723 58.560 55.803 0.057 0.000 0.833 113 Q CB -0.565 28.176 28.738 0.004 0.000 0.896 113 Q HN 0.150 8.446 8.270 0.062 0.011 0.434 114 Y N 1.162 121.410 120.300 -0.086 0.000 2.151 114 Y HA -0.503 3.986 4.550 -0.102 0.000 0.284 114 Y C 2.186 178.137 175.900 0.084 0.000 1.166 114 Y CA 3.549 61.572 58.100 -0.128 0.000 1.163 114 Y CB -0.030 38.142 38.460 -0.480 0.000 0.974 114 Y HN -0.025 8.338 8.280 0.139 0.000 0.511 115 E N -1.629 118.715 120.200 0.240 0.000 2.028 115 E HA -0.470 4.182 4.350 0.502 0.000 0.190 115 E C 2.279 178.997 176.600 0.197 0.000 0.984 115 E CA 3.310 59.918 56.400 0.346 0.000 0.800 115 E CB -0.325 29.612 29.700 0.395 0.000 0.758 115 E HN 0.063 8.550 8.360 0.223 0.007 0.448 116 A N -1.225 121.683 122.820 0.147 0.000 2.024 116 A HA -0.213 4.145 4.320 0.063 0.000 0.220 116 A C 1.040 178.675 177.584 0.085 0.000 1.164 116 A CA 2.409 54.501 52.037 0.091 0.000 0.643 116 A CB -0.541 18.506 19.000 0.078 0.000 0.806 116 A HN -0.102 8.140 8.150 0.153 0.000 0.451 117 Y N -1.509 118.776 120.300 -0.025 0.000 2.177 117 Y HA -0.283 4.233 4.550 -0.057 0.000 0.291 117 Y C 0.982 176.875 175.900 -0.013 0.000 1.117 117 Y CA 2.995 61.060 58.100 -0.058 0.000 1.114 117 Y CB 1.002 39.383 38.460 -0.131 0.000 1.017 117 Y HN -0.421 7.846 8.280 0.204 0.136 0.505 118 F N -1.171 118.698 119.950 -0.135 0.000 2.250 118 F HA -0.298 4.063 4.527 -0.278 0.000 0.301 118 F C 0.269 176.005 175.800 -0.106 0.000 1.077 118 F CA 1.070 58.965 58.000 -0.176 0.000 1.348 118 F CB 0.470 39.400 39.000 -0.117 0.000 1.040 118 F HN -0.431 8.000 8.300 0.219 0.000 0.509 119 K N 0.185 120.458 120.400 -0.211 0.000 2.469 119 K HA -0.247 3.825 4.320 -0.413 0.000 0.274 119 K C -0.755 175.674 176.600 -0.284 0.000 0.983 119 K CA 0.470 56.590 56.287 -0.279 0.000 0.974 119 K CB 0.771 33.209 32.500 -0.104 0.000 0.913 119 K HN -0.209 7.992 8.250 -0.023 0.035 0.493 120 L N 0.000 121.063 121.223 -0.267 0.000 2.949 120 L HA 0.000 4.216 4.340 -0.206 0.000 0.249 120 L CA 0.000 54.720 54.840 -0.199 0.000 0.813 120 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 120 L HN 0.000 8.065 8.230 -0.275 0.000 0.502