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 2vik_1_A DATA FIRST_RESID 1 DATA SEQUENCE VELSKKVTGK LDKTTPGIQI WRIENMEMVP VPTKSYGNFY EGDCYVLLST DATA SEQUENCE RKTGSGFSYN IHYWLGKNSS QDEQGAAAIY TTQMDEYLGS VAVQHREVQG DATA SEQUENCE HESETFRAYF KQGLIYKQGG VASGMK 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 V HA 0.000 4.230 4.120 0.183 0.000 0.244 1 V C 0.000 176.188 176.094 0.156 0.000 1.182 1 V CA 0.000 62.366 62.300 0.110 0.000 1.235 1 V CB 0.000 31.871 31.823 0.079 0.000 1.184 2 E N 2.172 122.540 120.200 0.280 0.000 2.452 2 E HA -0.451 3.963 4.350 0.107 0.000 0.155 2 E C 0.211 176.868 176.600 0.095 0.000 1.746 2 E CA 0.335 56.820 56.400 0.141 0.000 0.636 2 E CB -1.288 28.433 29.700 0.035 0.000 1.069 2 E HN 0.476 9.076 8.360 0.399 0.000 0.335 3 L N -4.914 116.397 121.223 0.147 0.000 2.089 3 L HA -0.258 4.099 4.340 0.028 0.000 0.213 3 L C 1.262 178.096 176.870 -0.060 0.000 1.079 3 L CA 1.439 56.276 54.840 -0.005 0.000 0.758 3 L CB -0.301 41.657 42.059 -0.170 0.000 0.891 3 L HN -0.045 8.435 8.230 0.416 0.000 0.433 4 S N -1.954 113.655 115.700 -0.153 0.000 2.542 4 S HA -0.441 3.837 4.470 -0.320 0.000 0.287 4 S C 0.666 175.218 174.600 -0.079 0.000 1.315 4 S CA 0.929 58.989 58.200 -0.232 0.000 1.037 4 S CB 0.918 63.921 63.200 -0.329 0.000 0.822 4 S HN -0.615 7.585 8.310 -0.157 0.016 0.513 5 K N 2.942 123.320 120.400 -0.036 0.000 10.072 5 K HA -0.487 3.854 4.320 0.035 0.000 0.514 5 K C 0.636 177.257 176.600 0.034 0.000 0.380 5 K CA 3.043 59.340 56.287 0.017 0.000 1.951 5 K CB -1.407 31.101 32.500 0.013 0.000 0.727 5 K HN 0.525 8.747 8.250 -0.045 0.000 1.125 6 K N -0.155 120.269 120.400 0.041 0.000 2.504 6 K HA -0.058 4.298 4.320 0.060 0.000 0.199 6 K C -0.020 176.648 176.600 0.113 0.000 1.028 6 K CA 0.658 56.986 56.287 0.069 0.000 1.164 6 K CB 0.069 32.611 32.500 0.070 0.000 0.877 6 K HN -0.132 8.095 8.250 0.031 0.041 0.508 7 V N -3.760 116.212 119.914 0.097 0.000 5.003 7 V HA 0.148 4.419 4.120 0.252 0.000 0.132 7 V C 0.579 176.726 176.094 0.088 0.000 1.227 7 V CA 1.578 63.975 62.300 0.162 0.000 1.094 7 V CB 0.828 32.739 31.823 0.146 0.000 1.358 7 V HN -0.610 7.500 8.190 0.050 0.110 0.637 8 T N 1.248 115.792 114.554 -0.017 0.000 2.848 8 T HA -0.319 4.037 4.350 0.010 0.000 0.269 8 T C 1.924 176.683 174.700 0.098 0.000 1.081 8 T CA 4.088 66.190 62.100 0.004 0.000 1.125 8 T CB -0.459 68.303 68.868 -0.175 0.000 0.848 8 T HN -0.461 7.729 8.240 -0.085 0.000 0.503 9 G N 2.077 110.925 108.800 0.080 0.000 2.459 9 G HA2 -0.256 3.760 3.960 0.095 0.000 0.217 9 G HA3 -0.256 3.744 3.960 0.066 0.000 0.217 9 G C -0.524 174.415 174.900 0.065 0.000 1.183 9 G CA 1.505 46.653 45.100 0.079 0.000 0.776 9 G HN 0.376 8.650 8.290 0.057 0.050 0.552 10 K N -1.084 119.357 120.400 0.069 0.000 3.262 10 K HA 0.200 4.546 4.320 0.044 0.000 0.166 10 K C -0.627 176.024 176.600 0.086 0.000 1.091 10 K CA -1.188 55.132 56.287 0.056 0.000 0.798 10 K CB -0.374 32.147 32.500 0.036 0.000 0.953 10 K HN -0.615 7.684 8.250 0.082 0.000 0.588 11 L N 0.748 122.041 121.223 0.116 0.000 1.963 11 L HA -0.385 4.141 4.340 0.309 0.000 0.220 11 L C -0.985 175.986 176.870 0.169 0.000 1.076 11 L CA 2.766 57.734 54.840 0.213 0.000 0.772 11 L CB 0.411 42.592 42.059 0.204 0.000 0.892 11 L HN -0.068 8.213 8.230 0.086 0.000 0.435 12 D N -3.887 116.601 120.400 0.147 0.000 2.931 12 D HA 0.097 4.743 4.640 0.010 0.000 0.215 12 D C -1.781 174.518 176.300 -0.001 0.000 1.297 12 D CA -0.390 53.656 54.000 0.075 0.000 0.892 12 D CB 1.899 42.768 40.800 0.116 0.000 1.642 12 D HN -0.186 8.274 8.370 0.150 0.000 0.560 13 K N 3.299 123.608 120.400 -0.152 0.000 2.513 13 K HA 0.378 4.423 4.320 -0.457 0.000 0.251 13 K C -0.963 175.385 176.600 -0.419 0.000 0.939 13 K CA -0.767 55.335 56.287 -0.308 0.000 0.793 13 K CB 3.101 35.525 32.500 -0.127 0.000 1.241 13 K HN 0.203 8.378 8.250 -0.125 0.000 0.431 14 T N -0.867 113.208 114.554 -0.798 0.000 3.626 14 T HA -0.359 3.989 4.350 -0.004 0.000 0.393 14 T C -1.591 173.019 174.700 -0.149 0.000 0.765 14 T CA 1.564 63.487 62.100 -0.294 0.000 2.006 14 T CB -1.410 67.436 68.868 -0.037 0.000 1.739 14 T HN 0.344 7.697 8.240 -1.478 0.000 0.720 15 T N 0.725 115.159 114.554 -0.199 0.000 4.328 15 T HA 0.108 4.454 4.350 -0.008 0.000 0.356 15 T C -2.414 172.272 174.700 -0.024 0.000 0.889 15 T CA -1.694 60.365 62.100 -0.068 0.000 0.998 15 T CB 2.055 70.856 68.868 -0.111 0.000 1.122 15 T HN -0.730 7.227 8.240 -0.472 0.000 0.467 16 P HA 0.306 4.969 4.420 0.079 -0.195 0.281 16 P C -0.795 176.478 177.300 -0.045 0.000 1.286 16 P CA -1.213 61.912 63.100 0.043 0.000 0.772 16 P CB 0.340 32.072 31.700 0.054 0.000 0.862 17 G N 3.774 112.528 108.800 -0.077 0.000 2.498 17 G HA2 0.031 3.900 3.960 -0.151 0.000 0.181 17 G HA3 0.031 3.882 3.960 -0.181 0.000 0.181 17 G C -3.417 171.375 174.900 -0.180 0.000 1.169 17 G CA 0.476 45.486 45.100 -0.151 0.000 0.992 17 G HN -0.148 8.108 8.290 -0.056 0.000 0.490 18 I N -4.243 116.187 120.570 -0.233 0.000 2.787 18 I HA 0.744 5.038 4.170 -0.132 -0.204 0.294 18 I C -2.903 173.095 176.117 -0.198 0.000 1.365 18 I CA -1.295 59.882 61.300 -0.205 0.000 1.029 18 I CB 4.304 42.126 38.000 -0.296 0.000 1.313 18 I HN -0.143 7.899 8.210 -0.280 0.000 0.431 19 Q N 5.706 125.417 119.800 -0.147 0.000 2.339 19 Q HA 0.410 4.551 4.340 -0.330 0.000 0.268 19 Q C -1.253 174.482 176.000 -0.441 0.000 1.027 19 Q CA -1.296 54.298 55.803 -0.348 0.000 0.759 19 Q CB 3.099 31.572 28.738 -0.442 0.000 1.244 19 Q HN 0.132 8.382 8.270 -0.034 0.000 0.464 20 I N 5.591 125.992 120.570 -0.281 0.000 3.244 20 I HA 0.661 5.217 4.170 0.295 -0.209 0.314 20 I C -0.838 175.127 176.117 -0.253 0.000 1.043 20 I CA -1.711 59.595 61.300 0.010 0.000 1.099 20 I CB 2.162 40.288 38.000 0.210 0.000 1.449 20 I HN 0.049 8.143 8.210 -0.193 0.000 0.625 21 W N 0.442 121.834 121.300 0.152 0.000 2.756 21 W HA 0.563 5.478 4.660 0.012 -0.248 0.333 21 W C -1.242 175.192 176.519 -0.141 0.000 1.025 21 W CA -1.332 56.019 57.345 0.010 0.000 1.246 21 W CB 3.511 32.939 29.460 -0.053 0.000 1.358 21 W HN 0.282 8.782 8.180 0.533 0.000 0.444 22 R N 2.148 122.600 120.500 -0.080 0.000 2.389 22 R HA 0.228 3.471 4.340 -1.828 0.000 0.295 22 R C -1.151 174.909 176.300 -0.401 0.000 1.075 22 R CA -0.071 55.665 56.100 -0.607 0.000 1.005 22 R CB 1.033 31.256 30.300 -0.130 0.000 0.987 22 R HN 0.504 8.774 8.270 -0.001 0.000 0.452 23 I N 0.446 120.694 120.570 -0.537 0.000 3.805 23 I HA 0.172 4.395 4.170 -0.135 -0.134 0.337 23 I C 0.181 176.288 176.117 -0.016 0.000 1.539 23 I CA -1.786 59.415 61.300 -0.166 0.000 1.176 23 I CB -1.271 36.687 38.000 -0.070 0.000 1.248 23 I HN 0.374 7.916 8.210 -1.113 0.000 0.437 24 E N 1.140 121.378 120.200 0.064 0.000 2.447 24 E HA -0.198 4.451 4.350 0.209 -0.174 0.259 24 E C 0.239 176.880 176.600 0.068 0.000 1.196 24 E CA 0.867 57.374 56.400 0.179 0.000 0.995 24 E CB 0.097 30.016 29.700 0.365 0.000 0.974 24 E HN -0.374 7.898 8.360 0.008 0.093 0.465 25 N N -2.715 115.997 118.700 0.020 0.000 2.666 25 N HA -0.470 4.266 4.740 -0.007 0.000 0.248 25 N C -0.499 175.026 175.510 0.026 0.000 1.118 25 N CA 1.372 54.429 53.050 0.011 0.000 0.722 25 N CB -0.919 37.579 38.487 0.018 0.000 1.050 25 N HN 0.595 8.960 8.380 -0.026 0.000 0.550 26 M N -9.005 110.616 119.600 0.035 0.000 2.298 26 M HA -0.538 4.172 4.480 0.049 -0.201 0.196 26 M C -1.197 175.130 176.300 0.044 0.000 0.531 26 M CA 1.391 56.716 55.300 0.042 0.000 0.459 26 M CB -3.197 29.424 32.600 0.036 0.000 1.279 26 M HN -0.269 8.001 8.290 0.042 0.045 0.915 27 E N -4.536 115.681 120.200 0.027 0.000 2.347 27 E HA 0.296 4.676 4.350 0.050 0.000 0.285 27 E C -1.510 175.040 176.600 -0.083 0.000 0.925 27 E CA -1.714 54.692 56.400 0.010 0.000 0.779 27 E CB 4.186 33.900 29.700 0.023 0.000 1.233 27 E HN -0.222 8.023 8.360 0.018 0.127 0.414 28 M N 3.882 123.331 119.600 -0.252 0.000 2.248 28 M HA -0.135 4.253 4.480 -0.335 -0.109 0.337 28 M C -1.327 174.862 176.300 -0.184 0.000 1.121 28 M CA 1.435 56.452 55.300 -0.471 0.000 1.155 28 M CB 0.796 32.473 32.600 -1.538 0.000 1.514 28 M HN 0.385 8.546 8.290 -0.216 0.000 0.452 29 V N 3.318 123.223 119.914 -0.015 0.000 3.048 29 V HA 0.418 4.587 4.120 0.081 0.000 0.303 29 V C -2.663 173.529 176.094 0.164 0.000 1.214 29 V CA -3.504 58.845 62.300 0.081 0.000 0.984 29 V CB 4.511 36.353 31.823 0.033 0.000 1.054 29 V HN -0.262 7.937 8.190 0.016 0.000 0.430 30 P HA 0.005 3.950 4.420 -0.792 0.000 0.275 30 P C -1.584 175.544 177.300 -0.287 0.000 1.276 30 P CA -0.872 62.085 63.100 -0.237 0.000 0.782 30 P CB -0.445 31.230 31.700 -0.041 0.000 0.851 31 V N 6.466 126.106 119.914 -0.457 0.000 2.277 31 V HA 0.291 4.356 4.120 -0.091 0.000 0.269 31 V C -1.643 174.297 176.094 -0.257 0.000 1.036 31 V CA -3.156 59.026 62.300 -0.197 0.000 0.821 31 V CB 1.123 32.945 31.823 -0.002 0.000 1.052 31 V HN 0.518 8.113 8.190 -0.853 0.083 0.462 32 P HA 0.325 4.574 4.420 -0.284 0.000 0.329 32 P C 0.032 177.223 177.300 -0.182 0.000 1.319 32 P CA -0.365 62.609 63.100 -0.211 0.000 0.742 32 P CB 1.282 32.885 31.700 -0.161 0.000 1.564 33 T N -5.317 109.054 114.554 -0.306 0.000 3.100 33 T HA -0.140 3.598 4.350 -1.021 0.000 0.253 33 T C 0.559 175.146 174.700 -0.188 0.000 1.118 33 T CA 1.687 63.402 62.100 -0.641 0.000 1.058 33 T CB -0.010 68.386 68.868 -0.786 0.000 0.953 33 T HN -0.032 8.041 8.240 -0.278 0.000 0.515 34 K N -1.017 119.350 120.400 -0.054 0.000 2.365 34 K HA -0.067 4.275 4.320 0.036 0.000 0.199 34 K C 0.157 176.824 176.600 0.111 0.000 1.045 34 K CA 1.210 57.516 56.287 0.031 0.000 0.962 34 K CB 0.101 32.594 32.500 -0.012 0.000 0.759 34 K HN -0.068 8.066 8.250 -0.099 0.057 0.469 35 S N -2.974 112.822 115.700 0.160 0.000 2.728 35 S HA 0.174 4.679 4.470 0.058 0.000 0.257 35 S C -1.238 173.483 174.600 0.202 0.000 1.060 35 S CA -0.340 57.931 58.200 0.119 0.000 1.126 35 S CB 2.161 65.395 63.200 0.057 0.000 1.099 35 S HN -0.670 7.688 8.310 0.145 0.039 0.617 36 Y N 0.729 121.057 120.300 0.047 0.000 2.717 36 Y HA -0.305 4.421 4.550 0.294 0.000 0.330 36 Y C 0.147 176.188 175.900 0.234 0.000 1.217 36 Y CA -0.072 58.163 58.100 0.226 0.000 1.506 36 Y CB -0.285 38.292 38.460 0.196 0.000 1.268 36 Y HN -0.635 7.898 8.280 0.592 0.103 0.561 37 G N 6.401 115.165 108.800 -0.060 0.000 3.102 37 G HA2 -0.297 3.142 3.960 -0.868 0.000 0.200 37 G HA3 -0.297 3.223 3.960 -0.733 0.000 0.200 37 G C -0.709 173.163 174.900 -1.713 0.000 1.685 37 G CA 0.015 44.620 45.100 -0.825 0.000 1.299 37 G HN 0.180 8.754 8.290 0.473 0.000 0.576 38 N N 6.004 124.087 118.700 -1.028 0.000 2.739 38 N HA 0.128 4.195 4.740 -1.178 -0.034 0.266 38 N C -0.931 174.053 175.510 -0.876 0.000 1.168 38 N CA -0.583 51.887 53.050 -0.967 0.000 1.055 38 N CB -1.412 36.770 38.487 -0.508 0.000 1.393 38 N HN -0.345 7.649 8.380 -0.643 0.000 0.514 39 F N -0.137 119.459 119.950 -0.591 0.000 2.458 39 F HA 0.268 4.455 4.527 -0.565 0.000 0.336 39 F C -0.512 175.026 175.800 -0.437 0.000 1.114 39 F CA -2.882 54.682 58.000 -0.727 0.000 0.987 39 F CB 0.855 38.992 39.000 -1.438 0.000 1.130 39 F HN -0.353 6.350 8.300 -2.623 0.023 0.458 40 Y N 2.371 122.844 120.300 0.288 0.000 3.073 40 Y HA -0.366 4.504 4.550 0.268 -0.159 0.344 40 Y C 1.117 177.332 175.900 0.525 0.000 1.277 40 Y CA 0.813 59.143 58.100 0.383 0.000 1.534 40 Y CB -0.537 38.200 38.460 0.463 0.000 1.273 40 Y HN -0.003 7.966 8.280 -0.518 0.000 0.633 41 E N 1.314 121.892 120.200 0.629 0.000 2.127 41 E HA -0.053 4.889 4.350 0.986 0.000 0.191 41 E C 0.864 177.655 176.600 0.319 0.000 0.964 41 E CA 1.135 57.889 56.400 0.589 0.000 0.832 41 E CB 0.819 30.735 29.700 0.361 0.000 0.790 41 E HN -0.055 8.625 8.360 0.535 0.000 0.465 42 G N -0.841 108.116 108.800 0.262 0.000 3.213 42 G HA2 -0.001 4.220 3.960 0.049 0.000 0.263 42 G HA3 -0.001 4.024 3.960 0.104 -0.003 0.263 42 G C -2.047 172.960 174.900 0.179 0.000 0.829 42 G CA -0.298 44.882 45.100 0.133 0.000 1.983 42 G HN 0.306 8.774 8.290 0.296 0.000 0.616 43 D N -0.271 120.260 120.400 0.219 0.000 3.948 43 D HA 0.234 4.972 4.640 0.163 0.000 0.338 43 D C -2.138 174.306 176.300 0.241 0.000 1.541 43 D CA -0.119 54.046 54.000 0.276 0.000 0.973 43 D CB 3.012 44.111 40.800 0.499 0.000 1.449 43 D HN -0.200 8.195 8.370 0.134 0.055 0.624 44 C N -1.034 118.471 119.300 0.343 0.000 2.888 44 C HA 0.457 5.261 4.460 0.318 -0.154 0.308 44 C C -1.958 173.286 174.990 0.423 0.000 1.213 44 C CA -0.868 58.358 59.018 0.347 0.000 1.461 44 C CB 3.884 31.732 27.740 0.181 0.000 1.934 44 C HN 0.082 8.478 8.230 0.278 0.000 0.474 45 Y N 1.135 121.725 120.300 0.484 0.000 2.317 45 Y HA 0.606 5.653 4.550 0.369 -0.276 0.325 45 Y C -0.398 175.761 175.900 0.433 0.000 1.066 45 Y CA -1.165 57.187 58.100 0.419 0.000 1.203 45 Y CB 2.779 41.419 38.460 0.300 0.000 1.127 45 Y HN 0.391 9.007 8.280 0.760 0.121 0.451 46 V N 5.760 125.984 119.914 0.517 0.000 2.470 46 V HA 0.054 4.691 4.120 0.536 -0.195 0.276 46 V C -1.340 175.171 176.094 0.694 0.000 1.040 46 V CA 0.303 62.935 62.300 0.553 0.000 1.008 46 V CB 0.456 32.512 31.823 0.389 0.000 0.990 46 V HN 0.239 8.681 8.190 0.420 0.000 0.477 47 L N 8.193 129.805 121.223 0.648 0.000 2.298 47 L HA 0.379 5.004 4.340 0.475 0.000 0.284 47 L C -2.109 175.085 176.870 0.541 0.000 1.013 47 L CA -1.425 53.733 54.840 0.530 0.000 0.824 47 L CB 2.438 44.754 42.059 0.428 0.000 1.221 47 L HN -0.157 8.364 8.230 0.660 0.105 0.418 48 L N 7.994 129.532 121.223 0.526 0.000 2.264 48 L HA 0.482 5.263 4.340 0.483 -0.152 0.287 48 L C -1.973 175.027 176.870 0.217 0.000 1.039 48 L CA -1.280 53.840 54.840 0.466 0.000 0.829 48 L CB 1.365 43.802 42.059 0.630 0.000 1.211 48 L HN 0.357 8.790 8.230 0.523 0.111 0.427 49 S N 8.297 124.070 115.700 0.121 0.000 2.525 49 S HA 0.492 5.018 4.470 -0.166 -0.156 0.278 49 S C -1.074 173.540 174.600 0.023 0.000 1.234 49 S CA -0.558 57.578 58.200 -0.107 0.000 1.058 49 S CB 1.246 64.166 63.200 -0.467 0.000 0.983 49 S HN 0.391 8.763 8.310 0.267 0.098 0.495 50 T N 7.746 122.284 114.554 -0.027 0.000 2.881 50 T HA 0.521 5.002 4.350 -0.125 -0.206 0.290 50 T C -1.962 172.741 174.700 0.004 0.000 1.000 50 T CA -0.566 61.494 62.100 -0.067 0.000 0.978 50 T CB 2.599 71.400 68.868 -0.111 0.000 0.997 50 T HN 0.308 8.509 8.240 -0.065 0.000 0.443 51 R N 4.210 124.727 120.500 0.030 0.000 2.888 51 R HA 0.371 4.750 4.340 0.066 0.000 0.266 51 R C -2.126 174.166 176.300 -0.013 0.000 1.020 51 R CA -2.016 54.112 56.100 0.045 0.000 0.963 51 R CB 3.662 33.965 30.300 0.004 0.000 1.197 51 R HN 0.209 8.456 8.270 -0.038 0.000 0.481 52 K N 2.376 122.675 120.400 -0.169 0.000 2.118 52 K HA 0.359 3.779 4.320 -1.500 0.000 0.264 52 K C -0.412 175.930 176.600 -0.430 0.000 1.000 52 K CA -0.303 55.605 56.287 -0.632 0.000 0.929 52 K CB 1.096 33.343 32.500 -0.422 0.000 1.021 52 K HN 0.263 8.468 8.250 -0.074 0.000 0.463 53 T N -0.690 113.564 114.554 -0.502 0.000 2.754 53 T HA 0.148 4.386 4.350 -0.188 0.000 0.296 53 T C 0.520 175.090 174.700 -0.217 0.000 1.205 53 T CA -1.573 60.371 62.100 -0.259 0.000 1.009 53 T CB 1.724 70.481 68.868 -0.185 0.000 1.368 53 T HN 0.045 7.825 8.240 -0.767 0.000 0.509 54 G N -1.625 107.098 108.800 -0.128 0.000 2.623 54 G HA2 -0.046 3.854 3.960 -0.100 0.000 0.214 54 G HA3 -0.046 3.875 3.960 -0.065 0.000 0.214 54 G C 0.267 175.123 174.900 -0.074 0.000 1.138 54 G CA 0.530 45.575 45.100 -0.091 0.000 0.794 54 G HN 0.044 8.273 8.290 -0.102 0.000 0.535 55 S N -1.494 114.164 115.700 -0.071 0.000 2.475 55 S HA 0.165 4.624 4.470 -0.019 0.000 0.224 55 S C 0.172 174.757 174.600 -0.025 0.000 1.042 55 S CA -0.001 58.180 58.200 -0.031 0.000 0.935 55 S CB 1.238 64.435 63.200 -0.006 0.000 0.801 55 S HN -0.129 8.089 8.310 -0.086 0.040 0.509 56 G N -0.210 108.539 108.800 -0.086 0.000 2.445 56 G HA2 -0.078 3.857 3.960 -0.042 0.000 0.104 56 G HA3 -0.078 3.950 3.960 0.112 0.000 0.104 56 G C -2.751 171.969 174.900 -0.301 0.000 0.958 56 G CA 0.620 45.694 45.100 -0.043 0.000 1.324 56 G HN -0.764 7.440 8.290 -0.143 0.000 0.549 57 F N -0.465 119.456 119.950 -0.049 0.000 2.613 57 F HA 0.719 5.297 4.527 -0.178 -0.158 0.310 57 F C -0.979 174.655 175.800 -0.277 0.000 1.085 57 F CA -1.057 56.812 58.000 -0.219 0.000 0.945 57 F CB 5.178 43.948 39.000 -0.384 0.000 1.298 57 F HN -0.079 8.355 8.300 0.224 0.000 0.455 58 S N 1.826 117.441 115.700 -0.141 0.000 2.594 58 S HA 0.323 4.829 4.470 0.060 0.000 0.322 58 S C -1.366 173.160 174.600 -0.123 0.000 1.085 58 S CA -0.683 57.483 58.200 -0.057 0.000 1.116 58 S CB 1.241 64.449 63.200 0.014 0.000 0.979 58 S HN 0.385 8.630 8.310 -0.109 0.000 0.465 59 Y N 4.317 124.715 120.300 0.162 0.000 2.316 59 Y HA 0.482 5.319 4.550 0.158 -0.192 0.324 59 Y C 0.809 176.821 175.900 0.186 0.000 1.267 59 Y CA -0.556 57.639 58.100 0.158 0.000 1.311 59 Y CB 1.983 40.524 38.460 0.134 0.000 1.267 59 Y HN -0.202 8.334 8.280 0.426 0.000 0.516 60 N N 0.165 119.096 118.700 0.386 0.000 2.653 60 N HA 0.277 5.386 4.740 0.481 -0.081 0.261 60 N C -1.743 174.047 175.510 0.467 0.000 1.216 60 N CA -0.232 53.121 53.050 0.505 0.000 0.784 60 N CB 1.946 40.731 38.487 0.498 0.000 1.327 60 N HN 0.330 8.937 8.380 0.379 0.000 0.539 61 I N 3.534 124.268 120.570 0.274 0.000 2.529 61 I HA -0.025 4.534 4.170 0.432 -0.130 0.284 61 I C -1.020 175.266 176.117 0.280 0.000 1.082 61 I CA 0.464 61.941 61.300 0.295 0.000 1.406 61 I CB 0.580 38.669 38.000 0.149 0.000 1.405 61 I HN 0.262 8.568 8.210 0.160 0.000 0.548 62 H N 4.847 124.199 119.070 0.469 0.000 2.731 62 H HA 0.440 5.421 4.556 0.485 -0.134 0.368 62 H C -0.773 174.808 175.328 0.423 0.000 1.168 62 H CA -2.014 54.316 56.048 0.469 0.000 1.181 62 H CB 4.233 34.278 29.762 0.472 0.000 1.743 62 H HN 0.297 8.883 8.280 0.677 0.100 0.547 63 Y N -2.319 118.211 120.300 0.384 0.000 2.488 63 Y HA 0.252 5.000 4.550 0.330 0.000 0.330 63 Y C -2.629 173.437 175.900 0.277 0.000 1.013 63 Y CA -2.456 55.816 58.100 0.288 0.000 1.304 63 Y CB -0.052 38.507 38.460 0.165 0.000 1.098 63 Y HN 0.013 8.308 8.280 0.024 0.000 0.498 64 W N 5.858 127.196 121.300 0.063 0.000 2.266 64 W HA 0.142 4.659 4.660 -0.270 -0.018 0.317 64 W C -1.494 175.066 176.519 0.067 0.000 1.310 64 W CA 0.350 57.621 57.345 -0.123 0.000 1.207 64 W CB 1.038 30.310 29.460 -0.314 0.000 1.199 64 W HN 0.414 8.801 8.180 0.510 0.099 0.544 65 L N 8.562 129.528 121.223 -0.430 0.000 2.679 65 L HA 0.377 4.658 4.340 -0.098 0.000 0.238 65 L C 0.018 176.529 176.870 -0.599 0.000 1.330 65 L CA -0.917 53.746 54.840 -0.294 0.000 0.935 65 L CB -0.374 41.635 42.059 -0.083 0.000 1.243 65 L HN -0.131 7.595 8.230 -0.650 0.114 0.484 66 G N 0.855 109.077 108.800 -0.962 0.000 2.401 66 G HA2 -0.327 2.996 3.960 -1.062 0.000 0.288 66 G HA3 -0.327 3.381 3.960 -0.786 -0.220 0.288 66 G C -0.866 173.842 174.900 -0.321 0.000 0.917 66 G CA 0.238 44.818 45.100 -0.866 0.000 1.610 66 G HN -0.471 7.264 8.290 -0.925 0.000 0.439 67 K N 4.780 125.023 120.400 -0.262 0.000 2.196 67 K HA -0.340 3.920 4.320 -0.100 0.000 0.254 67 K C -0.746 175.812 176.600 -0.071 0.000 1.303 67 K CA 1.663 57.876 56.287 -0.123 0.000 1.306 67 K CB -0.321 32.122 32.500 -0.096 0.000 0.803 67 K HN -0.115 7.938 8.250 -0.331 -0.001 0.469 68 N N 2.823 121.499 118.700 -0.041 0.000 2.297 68 N HA 0.104 4.838 4.740 -0.010 0.000 0.311 68 N C -0.274 175.239 175.510 0.005 0.000 0.755 68 N CA 0.509 53.554 53.050 -0.008 0.000 0.725 68 N CB 1.576 40.073 38.487 0.017 0.000 2.195 68 N HN -0.327 8.027 8.380 -0.044 0.000 1.138 69 S N 1.134 116.842 115.700 0.013 0.000 2.592 69 S HA -0.040 4.444 4.470 0.023 0.000 0.247 69 S C -0.348 174.259 174.600 0.010 0.000 1.322 69 S CA 0.644 58.856 58.200 0.021 0.000 0.973 69 S CB 1.026 64.247 63.200 0.036 0.000 0.971 69 S HN -0.438 7.879 8.310 0.012 0.000 0.545 70 S N -1.250 114.458 115.700 0.013 0.000 2.704 70 S HA 0.308 4.780 4.470 0.002 0.000 0.305 70 S C 0.600 175.203 174.600 0.005 0.000 1.107 70 S CA -1.373 56.831 58.200 0.006 0.000 0.993 70 S CB 2.337 65.541 63.200 0.006 0.000 1.110 70 S HN 0.060 8.382 8.310 0.020 0.000 0.534 71 Q N 1.319 121.118 119.800 -0.001 0.000 2.096 71 Q HA -0.425 3.912 4.340 -0.005 0.000 0.208 71 Q C 1.797 177.793 176.000 -0.006 0.000 0.993 71 Q CA 4.609 60.409 55.803 -0.005 0.000 0.862 71 Q CB -0.450 28.282 28.738 -0.009 0.000 0.915 71 Q HN 0.634 8.903 8.270 -0.002 0.000 0.416 72 D N -4.304 116.093 120.400 -0.005 0.000 2.123 72 D HA -0.308 4.321 4.640 -0.017 0.000 0.196 72 D C 2.124 178.428 176.300 0.007 0.000 0.992 72 D CA 3.083 57.079 54.000 -0.006 0.000 0.833 72 D CB -0.956 39.843 40.800 -0.003 0.000 0.954 72 D HN 0.288 8.656 8.370 -0.003 0.000 0.455 73 E N -0.093 120.120 120.200 0.022 0.000 2.085 73 E HA -0.395 3.993 4.350 0.063 0.000 0.194 73 E C 1.950 178.580 176.600 0.049 0.000 0.994 73 E CA 2.749 59.177 56.400 0.046 0.000 0.801 73 E CB -0.540 29.187 29.700 0.046 0.000 0.743 73 E HN -0.284 7.985 8.360 0.017 0.101 0.453 74 Q N -1.305 118.511 119.800 0.026 0.000 2.135 74 Q HA -0.278 4.095 4.340 0.055 0.000 0.204 74 Q C 2.186 178.173 176.000 -0.022 0.000 0.981 74 Q CA 3.203 59.018 55.803 0.019 0.000 0.856 74 Q CB -0.452 28.287 28.738 0.003 0.000 0.902 74 Q HN -0.482 7.698 8.270 0.016 0.100 0.425 75 G N -2.498 106.282 108.800 -0.034 0.000 2.448 75 G HA2 -0.225 3.671 3.960 -0.106 0.000 0.218 75 G HA3 -0.225 3.694 3.960 -0.069 0.000 0.218 75 G C 0.371 175.229 174.900 -0.071 0.000 1.135 75 G CA 0.973 46.029 45.100 -0.072 0.000 0.784 75 G HN -0.571 7.582 8.290 -0.020 0.124 0.543 76 A N 2.330 125.150 122.820 0.000 0.000 1.826 76 A HA -0.108 4.145 4.320 -0.112 0.000 0.214 76 A C 1.558 179.271 177.584 0.215 0.000 1.212 76 A CA 2.656 54.732 52.037 0.065 0.000 0.605 76 A CB -0.746 18.385 19.000 0.219 0.000 0.861 76 A HN -0.156 7.844 8.150 0.024 0.164 0.447 77 A N -2.038 120.939 122.820 0.262 0.000 1.958 77 A HA -0.431 4.126 4.320 0.394 0.000 0.221 77 A C 1.706 179.406 177.584 0.193 0.000 1.178 77 A CA 3.086 55.300 52.037 0.296 0.000 0.642 77 A CB -0.685 18.460 19.000 0.243 0.000 0.816 77 A HN -0.182 8.084 8.150 0.194 0.000 0.453 78 A N -3.283 119.546 122.820 0.015 0.000 1.929 78 A HA -0.310 3.914 4.320 -0.161 0.000 0.216 78 A C 1.760 179.262 177.584 -0.137 0.000 1.176 78 A CA 2.635 54.580 52.037 -0.153 0.000 0.628 78 A CB -0.404 18.408 19.000 -0.313 0.000 0.816 78 A HN -0.443 7.692 8.150 0.001 0.015 0.444 79 I N -0.772 119.689 120.570 -0.181 0.000 2.142 79 I HA -0.625 3.402 4.170 -0.238 0.000 0.240 79 I C 1.774 177.689 176.117 -0.336 0.000 1.078 79 I CA 4.032 65.149 61.300 -0.305 0.000 1.343 79 I CB -0.036 37.693 38.000 -0.452 0.000 1.046 79 I HN -0.709 7.212 8.210 -0.153 0.197 0.405 80 Y N -2.699 117.510 120.300 -0.153 0.000 2.165 80 Y HA -0.489 3.907 4.550 -0.256 0.000 0.286 80 Y C 2.473 178.223 175.900 -0.250 0.000 1.155 80 Y CA 3.913 61.871 58.100 -0.237 0.000 1.164 80 Y CB -0.871 37.424 38.460 -0.274 0.000 0.978 80 Y HN -0.161 7.915 8.280 -0.341 0.000 0.513 81 T N -1.356 113.195 114.554 -0.005 0.000 2.929 81 T HA -0.251 4.064 4.350 -0.059 0.000 0.271 81 T C 1.632 176.296 174.700 -0.060 0.000 1.085 81 T CA 3.942 66.030 62.100 -0.020 0.000 1.125 81 T CB -0.713 68.207 68.868 0.087 0.000 0.874 81 T HN -0.400 7.880 8.240 0.066 0.000 0.494 82 T N 3.054 117.552 114.554 -0.095 0.000 3.043 82 T HA -0.073 4.234 4.350 -0.070 0.000 0.263 82 T C 1.347 175.996 174.700 -0.085 0.000 1.094 82 T CA 3.644 65.688 62.100 -0.093 0.000 1.127 82 T CB -0.151 68.646 68.868 -0.118 0.000 0.905 82 T HN -0.685 7.319 8.240 -0.113 0.168 0.490 83 Q N 0.988 120.706 119.800 -0.136 0.000 2.212 83 Q HA -0.090 4.198 4.340 -0.086 0.000 0.199 83 Q C 1.824 177.749 176.000 -0.126 0.000 0.950 83 Q CA 3.038 58.740 55.803 -0.168 0.000 0.863 83 Q CB 0.338 28.892 28.738 -0.308 0.000 0.944 83 Q HN -0.135 7.868 8.270 -0.163 0.169 0.465 84 M N -3.182 116.335 119.600 -0.139 0.000 2.514 84 M HA -0.029 4.414 4.480 -0.061 0.000 0.258 84 M C 1.568 177.846 176.300 -0.037 0.000 1.119 84 M CA 2.894 58.134 55.300 -0.100 0.000 1.111 84 M CB -0.038 32.444 32.600 -0.196 0.000 1.390 84 M HN -0.180 8.013 8.290 -0.161 0.000 0.475 85 D N 0.725 121.109 120.400 -0.028 0.000 2.117 85 D HA -0.261 4.368 4.640 -0.018 0.000 0.198 85 D C 1.550 177.847 176.300 -0.006 0.000 0.982 85 D CA 3.683 57.673 54.000 -0.017 0.000 0.828 85 D CB 0.136 40.923 40.800 -0.022 0.000 0.967 85 D HN -0.391 7.918 8.370 -0.044 0.035 0.464 86 E N -1.669 118.552 120.200 0.036 0.000 2.140 86 E HA -0.121 4.220 4.350 -0.014 0.000 0.191 86 E C 3.010 179.619 176.600 0.015 0.000 0.973 86 E CA 2.175 58.590 56.400 0.024 0.000 0.829 86 E CB 0.592 30.318 29.700 0.043 0.000 0.781 86 E HN -0.655 7.740 8.360 0.058 0.000 0.466 87 Y N -0.866 119.376 120.300 -0.096 0.000 2.497 87 Y HA -0.254 4.250 4.550 -0.077 0.000 0.292 87 Y C 0.868 176.688 175.900 -0.134 0.000 1.137 87 Y CA 2.836 60.879 58.100 -0.096 0.000 1.285 87 Y CB -0.033 38.374 38.460 -0.089 0.000 0.991 87 Y HN -0.596 7.896 8.280 0.353 0.000 0.556 88 L N -6.708 114.482 121.223 -0.054 0.000 2.341 88 L HA -0.170 3.999 4.340 -0.284 0.000 0.214 88 L C 0.186 176.920 176.870 -0.226 0.000 1.115 88 L CA 0.477 55.156 54.840 -0.267 0.000 0.820 88 L CB 0.672 42.461 42.059 -0.451 0.000 0.944 88 L HN -0.634 7.535 8.230 -0.019 0.050 0.452 89 G N -5.766 102.961 108.800 -0.122 0.000 2.198 89 G HA2 -0.228 3.689 3.960 -0.071 0.000 0.156 89 G HA3 -0.228 3.703 3.960 -0.048 0.000 0.156 89 G C -0.002 174.881 174.900 -0.027 0.000 1.012 89 G CA -0.508 44.552 45.100 -0.067 0.000 0.692 89 G HN -0.675 7.412 8.290 -0.097 0.144 0.492 90 S N -3.272 112.411 115.700 -0.028 0.000 2.857 90 S HA -0.486 4.074 4.470 -0.003 -0.092 0.268 90 S C 0.100 174.726 174.600 0.043 0.000 1.297 90 S CA 1.376 59.577 58.200 0.002 0.000 1.280 90 S CB -0.347 62.852 63.200 -0.002 0.000 1.562 90 S HN -0.181 8.098 8.310 -0.052 0.000 0.661 91 V N -5.849 114.112 119.914 0.077 0.000 3.306 91 V HA 0.004 4.202 4.120 0.131 0.000 0.264 91 V C -0.242 175.995 176.094 0.237 0.000 1.149 91 V CA -0.065 62.338 62.300 0.172 0.000 1.143 91 V CB -0.701 31.284 31.823 0.271 0.000 0.767 91 V HN -0.198 7.925 8.190 0.041 0.092 0.476 92 A N 0.103 123.036 122.820 0.189 0.000 2.280 92 A HA -0.032 4.621 4.320 0.377 -0.107 0.268 92 A C -1.113 176.541 177.584 0.117 0.000 1.111 92 A CA -0.167 52.007 52.037 0.228 0.000 0.814 92 A CB 1.317 20.403 19.000 0.144 0.000 1.093 92 A HN -0.354 7.800 8.150 0.089 0.049 0.498 93 V N -3.137 116.827 119.914 0.083 0.000 3.164 93 V HA 0.183 4.267 4.120 -0.061 0.000 0.313 93 V C -1.357 174.515 176.094 -0.370 0.000 1.188 93 V CA -2.279 59.963 62.300 -0.098 0.000 1.058 93 V CB 3.550 35.356 31.823 -0.028 0.000 1.110 93 V HN -0.031 8.255 8.190 0.161 0.000 0.453 94 Q N -0.651 118.821 119.800 -0.546 0.000 2.340 94 Q HA 0.559 4.851 4.340 -0.391 -0.186 0.268 94 Q C -1.230 174.331 176.000 -0.733 0.000 1.031 94 Q CA -1.502 54.008 55.803 -0.488 0.000 0.804 94 Q CB 3.169 31.822 28.738 -0.142 0.000 1.286 94 Q HN 0.088 8.108 8.270 -0.417 0.000 0.448 95 H N 3.483 122.537 119.070 -0.026 0.000 2.747 95 H HA 0.384 4.942 4.556 0.004 0.000 0.371 95 H C -1.735 173.515 175.328 -0.131 0.000 1.161 95 H CA -1.514 54.498 56.048 -0.061 0.000 1.167 95 H CB 3.616 33.218 29.762 -0.266 0.000 1.732 95 H HN 0.436 8.589 8.280 -0.212 0.000 0.544 96 R N 1.692 122.118 120.500 -0.124 0.000 2.445 96 R HA 0.106 3.053 4.340 -2.322 0.000 0.308 96 R C -1.653 174.375 176.300 -0.452 0.000 0.961 96 R CA -0.682 54.965 56.100 -0.755 0.000 0.862 96 R CB 1.897 32.065 30.300 -0.220 0.000 1.144 96 R HN 0.289 8.591 8.270 0.053 0.000 0.447 97 E N 4.240 124.103 120.200 -0.562 0.000 2.429 97 E HA 0.363 4.719 4.350 0.010 0.000 0.276 97 E C -1.708 174.786 176.600 -0.178 0.000 0.953 97 E CA -2.531 53.798 56.400 -0.117 0.000 0.787 97 E CB 4.155 33.914 29.700 0.098 0.000 1.307 97 E HN -0.238 7.480 8.360 -1.070 0.000 0.458 98 V N -2.407 117.447 119.914 -0.100 0.000 3.087 98 V HA 0.213 4.052 4.120 -0.637 -0.102 0.312 98 V C -0.707 175.129 176.094 -0.430 0.000 1.482 98 V CA -1.886 60.196 62.300 -0.363 0.000 1.015 98 V CB 2.674 34.484 31.823 -0.021 0.000 1.055 98 V HN 0.198 8.556 8.190 0.133 -0.089 0.478 99 Q N -0.213 119.357 119.800 -0.383 0.000 2.482 99 Q HA -0.134 4.144 4.340 -0.104 0.000 0.209 99 Q C 0.197 176.181 176.000 -0.027 0.000 0.961 99 Q CA 1.685 57.372 55.803 -0.193 0.000 0.945 99 Q CB 0.062 28.677 28.738 -0.204 0.000 1.012 99 Q HN 0.429 8.498 8.270 -0.334 0.000 0.515 100 G N -2.693 106.088 108.800 -0.032 0.000 4.750 100 G HA2 0.165 4.102 3.960 -0.038 0.000 0.266 100 G HA3 0.165 4.042 3.960 -0.139 0.000 0.266 100 G C -1.430 173.363 174.900 -0.178 0.000 1.000 100 G CA -0.113 44.935 45.100 -0.086 0.000 0.776 100 G HN -0.367 7.801 8.290 -0.029 0.105 0.357 101 H N -1.528 117.559 119.070 0.030 0.000 3.255 101 H HA 0.224 4.797 4.556 0.030 0.000 0.256 101 H C -0.135 175.240 175.328 0.079 0.000 1.049 101 H CA 0.808 56.875 56.048 0.032 0.000 1.202 101 H CB 2.836 32.589 29.762 -0.015 0.000 1.497 101 H HN -0.587 7.666 8.280 0.142 0.113 0.503 102 E N 0.360 120.712 120.200 0.253 0.000 2.368 102 E HA 0.084 4.716 4.350 0.175 -0.177 0.188 102 E C -0.035 176.679 176.600 0.190 0.000 1.061 102 E CA -0.483 56.030 56.400 0.189 0.000 0.933 102 E CB -0.874 28.801 29.700 -0.041 0.000 1.091 102 E HN -0.916 7.625 8.360 0.301 0.000 0.458 103 S N 2.415 118.201 115.700 0.142 0.000 2.415 103 S HA -0.473 4.066 4.470 0.115 0.000 0.236 103 S C 1.671 176.325 174.600 0.091 0.000 1.295 103 S CA 2.790 61.051 58.200 0.102 0.000 2.080 103 S CB -0.561 62.669 63.200 0.051 0.000 0.831 103 S HN 0.089 8.357 8.310 0.127 0.118 0.368 104 E N -0.898 119.333 120.200 0.051 0.000 2.338 104 E HA -0.243 4.118 4.350 0.017 0.000 0.197 104 E C 1.980 178.561 176.600 -0.030 0.000 1.007 104 E CA 2.211 58.620 56.400 0.014 0.000 0.849 104 E CB -0.217 29.484 29.700 0.001 0.000 0.774 104 E HN 0.392 8.778 8.360 0.045 0.000 0.506 105 T N 2.093 116.647 114.554 -0.001 0.000 2.698 105 T HA -0.265 3.946 4.350 -0.233 0.000 0.260 105 T C 1.327 175.952 174.700 -0.124 0.000 1.044 105 T CA 3.850 65.894 62.100 -0.094 0.000 1.149 105 T CB -0.192 68.714 68.868 0.063 0.000 0.864 105 T HN -0.225 8.003 8.240 0.055 0.045 0.419 106 F N 2.679 122.554 119.950 -0.126 0.000 2.051 106 F HA -0.285 4.254 4.527 0.021 0.000 0.296 106 F C 1.852 177.645 175.800 -0.011 0.000 1.122 106 F CA 2.518 60.460 58.000 -0.097 0.000 1.201 106 F CB -0.044 38.810 39.000 -0.243 0.000 0.978 106 F HN -0.700 7.637 8.300 0.257 0.118 0.472 107 R N -1.575 118.986 120.500 0.102 0.000 2.159 107 R HA -0.470 3.913 4.340 0.072 0.000 0.237 107 R C 1.358 177.688 176.300 0.051 0.000 1.131 107 R CA 2.778 58.921 56.100 0.071 0.000 0.982 107 R CB -0.121 30.215 30.300 0.061 0.000 0.868 107 R HN -0.500 7.868 8.270 0.164 0.000 0.453 108 A N -1.346 121.421 122.820 -0.088 0.000 1.873 108 A HA -0.234 4.022 4.320 -0.106 0.000 0.218 108 A C 1.936 179.425 177.584 -0.159 0.000 1.193 108 A CA 2.479 54.395 52.037 -0.201 0.000 0.629 108 A CB -0.519 18.231 19.000 -0.417 0.000 0.826 108 A HN -0.456 7.411 8.150 -0.102 0.222 0.447 109 Y N -6.477 113.855 120.300 0.054 0.000 2.403 109 Y HA -0.280 4.213 4.550 -0.097 0.000 0.291 109 Y C 0.574 176.366 175.900 -0.178 0.000 1.143 109 Y CA 2.268 60.328 58.100 -0.065 0.000 1.257 109 Y CB -0.028 38.365 38.460 -0.110 0.000 0.984 109 Y HN -0.784 7.177 8.280 -0.532 0.000 0.550 110 F N -1.070 118.855 119.950 -0.040 0.000 2.291 110 F HA 0.092 4.613 4.527 -0.009 0.000 0.368 110 F C -0.752 175.008 175.800 -0.066 0.000 1.085 110 F CA -1.509 56.450 58.000 -0.068 0.000 1.165 110 F CB -0.390 38.510 39.000 -0.166 0.000 1.429 110 F HN -0.652 7.731 8.300 0.426 0.173 0.503 111 K N 5.815 126.244 120.400 0.050 0.000 2.278 111 K HA 0.012 4.349 4.320 0.028 0.000 0.237 111 K C -0.620 175.990 176.600 0.016 0.000 1.229 111 K CA 0.935 57.236 56.287 0.025 0.000 1.155 111 K CB -1.711 30.790 32.500 0.003 0.000 1.590 111 K HN 0.697 8.945 8.250 -0.002 0.000 0.290 112 Q N -0.784 119.027 119.800 0.020 0.000 1.600 112 Q HA 0.084 4.414 4.340 -0.016 0.000 0.145 112 Q C -1.061 174.918 176.000 -0.035 0.000 0.519 112 Q CA 0.053 55.847 55.803 -0.015 0.000 0.846 112 Q CB 2.481 31.200 28.738 -0.032 0.000 0.912 112 Q HN 0.096 8.346 8.270 0.042 0.045 0.200 113 G N -0.182 108.578 108.800 -0.068 0.000 2.617 113 G HA2 0.150 4.067 3.960 -0.072 0.000 0.305 113 G HA3 0.150 4.037 3.960 -0.121 0.000 0.305 113 G C -2.327 172.413 174.900 -0.267 0.000 1.436 113 G CA 0.378 45.406 45.100 -0.120 0.000 1.036 113 G HN -0.411 7.842 8.290 -0.062 0.000 0.589 114 L N 2.557 123.579 121.223 -0.335 0.000 2.257 114 L HA 0.278 4.103 4.340 -0.858 0.000 0.290 114 L C -0.688 175.436 176.870 -1.244 0.000 1.044 114 L CA -0.863 53.528 54.840 -0.748 0.000 0.810 114 L CB 0.777 42.559 42.059 -0.463 0.000 1.193 114 L HN 0.234 8.358 8.230 -0.177 0.000 0.425 115 I N 3.605 123.360 120.570 -1.359 0.000 2.970 115 I HA 0.003 3.648 4.170 -0.874 0.000 0.310 115 I C -1.343 173.789 176.117 -1.641 0.000 1.010 115 I CA -1.041 59.548 61.300 -1.184 0.000 1.228 115 I CB 2.273 39.870 38.000 -0.672 0.000 1.433 115 I HN 0.341 7.675 8.210 -1.284 0.106 0.573 116 Y N -0.258 119.866 120.300 -0.293 0.000 2.344 116 Y HA 0.332 4.947 4.550 -0.219 -0.197 0.328 116 Y C -0.673 175.230 175.900 0.005 0.000 1.067 116 Y CA -2.073 55.951 58.100 -0.126 0.000 1.247 116 Y CB 1.208 39.700 38.460 0.055 0.000 1.113 116 Y HN 0.125 8.291 8.280 -0.190 0.000 0.465 117 K N 1.812 122.297 120.400 0.141 0.000 2.525 117 K HA -0.058 4.378 4.320 0.193 0.000 0.262 117 K C -0.238 176.658 176.600 0.492 0.000 1.049 117 K CA -1.608 54.859 56.287 0.301 0.000 0.961 117 K CB 0.816 33.508 32.500 0.319 0.000 1.258 117 K HN 0.076 8.267 8.250 -0.027 0.043 0.501 118 Q N -1.279 118.770 119.800 0.414 0.000 2.256 118 Q HA -0.011 4.445 4.340 0.192 0.000 0.254 118 Q C 0.101 176.029 176.000 -0.119 0.000 0.916 118 Q CA -0.236 55.670 55.803 0.172 0.000 0.932 118 Q CB 1.017 29.792 28.738 0.062 0.000 1.207 118 Q HN 0.077 8.577 8.270 0.382 0.000 0.426 119 G N 0.821 109.591 108.800 -0.051 0.000 2.447 119 G HA2 -0.032 3.729 3.960 -0.431 0.000 0.269 119 G HA3 -0.032 4.211 3.960 0.010 -0.276 0.269 119 G C -0.128 174.565 174.900 -0.346 0.000 1.455 119 G CA -0.364 44.603 45.100 -0.222 0.000 1.061 119 G HN 0.041 8.384 8.290 0.089 0.000 0.545 120 G N -0.594 108.084 108.800 -0.202 0.000 2.352 120 G HA2 -0.308 3.599 3.960 -0.089 0.000 0.283 120 G HA3 -0.308 3.592 3.960 -0.100 0.000 0.283 120 G C 0.498 175.271 174.900 -0.211 0.000 0.946 120 G CA 0.672 45.685 45.100 -0.145 0.000 1.317 120 G HN -0.322 8.034 8.290 -0.109 -0.132 0.478 121 V N -2.009 117.752 119.914 -0.255 0.000 3.649 121 V HA -0.119 3.882 4.120 -0.198 0.000 0.275 121 V C -0.485 175.584 176.094 -0.042 0.000 1.281 121 V CA 0.242 62.433 62.300 -0.181 0.000 1.143 121 V CB -0.415 31.338 31.823 -0.117 0.000 0.892 121 V HN 0.207 8.344 8.190 -0.227 -0.082 0.441 122 A N -2.875 119.925 122.820 -0.034 0.000 2.275 122 A HA 0.053 4.380 4.320 0.012 0.000 0.212 122 A C 0.201 177.781 177.584 -0.007 0.000 1.201 122 A CA 0.260 52.295 52.037 -0.003 0.000 0.843 122 A CB -0.562 18.440 19.000 0.004 0.000 0.873 122 A HN 0.026 8.070 8.150 -0.055 0.074 0.492 123 S N 0.597 116.285 115.700 -0.019 0.000 2.343 123 S HA -0.160 4.304 4.470 -0.009 0.000 0.212 123 S C 1.783 176.381 174.600 -0.002 0.000 1.033 123 S CA 1.116 59.308 58.200 -0.013 0.000 1.004 123 S CB 0.450 63.638 63.200 -0.021 0.000 0.977 123 S HN -0.811 7.396 8.310 -0.038 0.080 0.427 124 G N 0.692 109.492 108.800 0.000 0.000 2.380 124 G HA2 -0.307 3.660 3.960 0.011 0.000 0.298 124 G HA3 -0.307 3.661 3.960 0.013 0.000 0.298 124 G C -0.824 174.080 174.900 0.008 0.000 0.989 124 G CA 1.704 46.809 45.100 0.009 0.000 0.836 124 G HN 0.518 8.805 8.290 -0.005 0.000 0.511 125 M N -4.174 115.429 119.600 0.004 0.000 1.598 125 M HA 0.061 4.545 4.480 0.006 0.000 0.170 125 M C -0.216 176.086 176.300 0.003 0.000 1.428 125 M CA 0.061 55.364 55.300 0.005 0.000 0.761 125 M CB 0.882 33.484 32.600 0.004 0.000 1.611 125 M HN -0.691 7.555 8.290 0.001 0.045 0.618 126 K N 0.000 120.401 120.400 0.001 0.000 2.780 126 K HA 0.000 4.321 4.320 0.001 0.000 0.191 126 K CA 0.000 56.287 56.287 0.000 0.000 0.838 126 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 126 K HN 0.000 8.250 8.250 -0.000 0.000 0.543