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 2k7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMDNVCQPT EFISRHNIEG IFTFVDHRCV ATVGYQPQEL LGKNIVEFCH DATA SEQUENCE PEDQQLLRDS FQQVVKLKGQ VLSVMFRFRS KNQEWLWMRT SSQTAQNPYS DATA SEQUENCE DEIETIICTN TNVKNSSQE 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 3.913 3.960 -0.078 0.000 0.244 1 G C 0.000 174.866 174.900 -0.057 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 2 A N 5.394 128.185 122.820 -0.048 0.000 2.893 2 A HA 0.492 4.783 4.320 -0.049 0.000 0.333 2 A C -0.604 176.955 177.584 -0.042 0.000 1.152 2 A CA 0.125 52.136 52.037 -0.043 0.000 0.782 2 A CB 0.491 19.472 19.000 -0.032 0.000 1.108 2 A HN 0.210 8.334 8.150 -0.043 0.000 0.469 3 M N 1.490 121.058 119.600 -0.053 0.000 1.921 3 M HA 0.008 4.464 4.480 -0.040 0.000 0.243 3 M C -0.732 175.543 176.300 -0.040 0.000 1.280 3 M CA 0.085 55.356 55.300 -0.048 0.000 0.988 3 M CB 0.782 33.343 32.600 -0.064 0.000 1.336 3 M HN -0.430 7.821 8.290 -0.065 0.000 0.496 4 D N -3.623 116.757 120.400 -0.033 0.000 2.822 4 D HA 0.168 4.792 4.640 -0.028 0.000 0.327 4 D C -1.006 175.284 176.300 -0.017 0.000 1.577 4 D CA -0.278 53.707 54.000 -0.025 0.000 0.785 4 D CB 0.053 40.843 40.800 -0.017 0.000 1.199 4 D HN -0.073 8.278 8.370 -0.033 0.000 0.443 5 N N 1.142 119.828 118.700 -0.024 0.000 2.083 5 N HA -0.182 4.563 4.740 0.009 0.000 0.190 5 N C -0.106 175.411 175.510 0.012 0.000 1.047 5 N CA 1.627 54.675 53.050 -0.003 0.000 0.845 5 N CB 0.113 38.592 38.487 -0.014 0.000 1.025 5 N HN 0.013 8.369 8.380 -0.039 0.000 0.428 6 V N -6.081 113.817 119.914 -0.027 0.000 3.145 6 V HA 0.366 4.492 4.120 0.010 0.000 0.311 6 V C 0.051 176.120 176.094 -0.042 0.000 1.238 6 V CA -2.402 59.879 62.300 -0.032 0.000 1.066 6 V CB 2.136 33.891 31.823 -0.113 0.000 1.144 6 V HN -0.726 7.431 8.190 -0.056 0.000 0.465 7 C N -1.418 117.860 119.300 -0.036 0.000 3.688 7 C HA -0.053 4.392 4.460 -0.025 0.000 0.294 7 C C 0.093 175.057 174.990 -0.044 0.000 1.278 7 C CA 1.062 60.062 59.018 -0.031 0.000 1.778 7 C CB -0.213 27.516 27.740 -0.018 0.000 2.148 7 C HN -0.014 8.198 8.230 -0.030 0.000 0.473 8 Q N -1.775 117.997 119.800 -0.047 0.000 2.421 8 Q HA 0.313 4.620 4.340 -0.055 0.000 0.280 8 Q C -2.621 173.344 176.000 -0.058 0.000 1.085 8 Q CA -2.255 53.519 55.803 -0.048 0.000 0.807 8 Q CB 2.192 30.911 28.738 -0.031 0.000 1.405 8 Q HN -0.326 7.918 8.270 -0.043 0.000 0.419 9 P HA 0.139 4.520 4.420 -0.064 0.000 0.328 9 P C -1.382 175.908 177.300 -0.017 0.000 1.305 9 P CA -0.666 62.406 63.100 -0.047 0.000 0.745 9 P CB 1.581 33.252 31.700 -0.048 0.000 1.462 10 T N -5.055 109.502 114.554 0.004 0.000 3.700 10 T HA -0.025 4.332 4.350 0.011 0.000 0.316 10 T C -2.257 172.457 174.700 0.024 0.000 0.876 10 T CA 0.927 63.034 62.100 0.013 0.000 1.047 10 T CB 0.114 68.987 68.868 0.008 0.000 1.080 10 T HN 0.103 8.353 8.240 0.017 0.000 0.646 11 E N -1.386 118.835 120.200 0.035 0.000 2.422 11 E HA 0.573 5.143 4.350 0.006 -0.216 0.289 11 E C -2.560 174.083 176.600 0.072 0.000 0.985 11 E CA -1.331 55.082 56.400 0.022 0.000 0.812 11 E CB 2.984 32.683 29.700 -0.002 0.000 1.226 11 E HN -0.628 7.753 8.360 0.035 0.000 0.419 12 F N -0.534 119.384 119.950 -0.053 0.000 2.493 12 F HA 0.657 5.280 4.527 -0.057 -0.130 0.329 12 F C -1.921 173.865 175.800 -0.024 0.000 1.126 12 F CA -2.489 55.466 58.000 -0.075 0.000 0.937 12 F CB 2.870 41.769 39.000 -0.168 0.000 1.146 12 F HN 0.659 8.714 8.300 -0.239 0.102 0.442 13 I N 4.727 125.372 120.570 0.124 0.000 2.347 13 I HA -0.113 4.058 4.170 0.002 0.000 0.294 13 I C -0.700 175.550 176.117 0.221 0.000 1.090 13 I CA 0.571 61.947 61.300 0.127 0.000 1.314 13 I CB -0.557 37.574 38.000 0.217 0.000 1.423 13 I HN 0.013 8.491 8.210 0.202 -0.147 0.503 14 S N 8.218 123.955 115.700 0.062 0.000 2.478 14 S HA 0.366 4.966 4.470 0.044 -0.103 0.312 14 S C -1.334 173.377 174.600 0.185 0.000 1.094 14 S CA -1.709 56.516 58.200 0.042 0.000 1.081 14 S CB 1.767 64.766 63.200 -0.336 0.000 1.007 14 S HN 0.270 8.543 8.310 -0.062 0.000 0.475 15 R N 5.571 126.232 120.500 0.268 0.000 2.532 15 R HA 0.449 4.860 4.340 -0.146 -0.159 0.272 15 R C -0.632 175.753 176.300 0.142 0.000 1.032 15 R CA -0.671 55.464 56.100 0.057 0.000 1.089 15 R CB 2.650 32.957 30.300 0.012 0.000 1.098 15 R HN 0.343 8.757 8.270 0.436 0.117 0.526 16 H N -3.937 115.181 119.070 0.080 0.000 2.876 16 H HA 0.441 5.245 4.556 0.061 -0.212 0.284 16 H C -1.915 173.355 175.328 -0.097 0.000 1.445 16 H CA -1.377 54.673 56.048 0.005 0.000 1.141 16 H CB 1.297 31.013 29.762 -0.077 0.000 1.816 16 H HN 0.098 8.096 8.280 -0.470 0.000 0.511 17 N N -2.508 116.292 118.700 0.166 0.000 2.405 17 N HA 0.161 5.080 4.740 0.074 -0.135 0.269 17 N C 1.665 177.217 175.510 0.070 0.000 1.249 17 N CA -2.158 50.945 53.050 0.087 0.000 0.974 17 N CB 0.728 39.236 38.487 0.035 0.000 1.204 17 N HN -0.073 8.380 8.380 0.121 0.000 0.565 18 I N -0.382 120.212 120.570 0.040 0.000 2.248 18 I HA -0.471 3.751 4.170 0.087 0.000 0.248 18 I C 0.688 176.800 176.117 -0.009 0.000 1.107 18 I CA 2.536 63.864 61.300 0.048 0.000 1.373 18 I CB 0.126 38.169 38.000 0.071 0.000 1.055 18 I HN 0.529 8.766 8.210 0.044 0.000 0.418 19 E N -3.281 116.889 120.200 -0.050 0.000 2.160 19 E HA -0.317 4.016 4.350 -0.028 0.000 0.195 19 E C 1.039 177.518 176.600 -0.202 0.000 0.991 19 E CA 1.845 58.197 56.400 -0.079 0.000 0.810 19 E CB -0.420 29.234 29.700 -0.076 0.000 0.742 19 E HN 0.095 8.471 8.360 -0.030 -0.034 0.466 20 G N -4.144 104.394 108.800 -0.437 0.000 2.229 20 G HA2 -0.282 2.471 3.960 -2.062 0.000 0.189 20 G HA3 -0.282 3.279 3.960 -0.665 0.000 0.189 20 G C -0.025 174.470 174.900 -0.676 0.000 1.000 20 G CA -0.525 44.016 45.100 -0.933 0.000 0.663 20 G HN -0.176 7.989 8.290 -0.308 -0.060 0.493 21 I N 3.825 124.205 120.570 -0.316 0.000 2.752 21 I HA -0.265 3.858 4.170 -0.244 -0.099 0.286 21 I C 0.111 176.223 176.117 -0.008 0.000 1.180 21 I CA -0.938 60.256 61.300 -0.176 0.000 1.404 21 I CB -2.549 35.413 38.000 -0.063 0.000 1.389 21 I HN -0.119 8.082 8.210 -0.238 -0.134 0.549 22 F N 9.885 129.893 119.950 0.097 0.000 2.538 22 F HA 0.049 4.915 4.527 0.190 -0.225 0.382 22 F C 1.540 177.376 175.800 0.059 0.000 1.069 22 F CA -0.826 57.245 58.000 0.119 0.000 1.138 22 F CB -1.359 37.705 39.000 0.106 0.000 1.068 22 F HN 0.654 8.755 8.300 -0.156 0.105 0.556 23 T N 2.651 117.350 114.554 0.242 0.000 3.129 23 T HA -0.082 4.315 4.350 0.078 0.000 0.251 23 T C -0.466 174.259 174.700 0.042 0.000 1.117 23 T CA 0.043 62.188 62.100 0.075 0.000 1.034 23 T CB 0.779 69.636 68.868 -0.019 0.000 0.968 23 T HN 0.453 8.831 8.240 0.289 0.035 0.526 24 F N -0.205 119.704 119.950 -0.069 0.000 2.725 24 F HA 0.156 4.616 4.527 -0.112 0.000 0.311 24 F C -2.977 172.759 175.800 -0.106 0.000 1.121 24 F CA -0.128 57.793 58.000 -0.132 0.000 0.978 24 F CB 2.950 41.788 39.000 -0.271 0.000 1.274 24 F HN -0.717 7.645 8.300 0.230 0.075 0.440 25 V N 4.169 123.314 119.914 -1.281 0.000 2.668 25 V HA 0.088 3.808 4.120 -0.667 0.000 0.304 25 V C -2.146 173.277 176.094 -1.118 0.000 1.071 25 V CA -1.134 60.583 62.300 -0.971 0.000 0.894 25 V CB 3.427 34.854 31.823 -0.660 0.000 1.008 25 V HN 0.142 7.435 8.190 -1.495 0.000 0.425 26 D N 5.669 125.730 120.400 -0.565 0.000 2.390 26 D HA 0.078 4.629 4.640 -0.148 0.000 0.249 26 D C 1.470 177.718 176.300 -0.088 0.000 1.144 26 D CA -0.463 53.460 54.000 -0.127 0.000 0.880 26 D CB 2.255 43.193 40.800 0.230 0.000 1.182 26 D HN 0.082 8.219 8.370 -0.223 0.099 0.451 27 H N 5.451 124.421 119.070 -0.166 0.000 2.538 27 H HA -0.312 4.114 4.556 -0.217 0.000 0.294 27 H C 1.402 176.636 175.328 -0.158 0.000 1.083 27 H CA 1.692 57.644 56.048 -0.161 0.000 1.233 27 H CB -0.324 29.385 29.762 -0.088 0.000 1.360 27 H HN 0.458 8.936 8.280 0.329 0.000 0.571 28 R N -0.158 120.092 120.500 -0.418 0.000 2.148 28 R HA -0.316 3.742 4.340 -0.470 0.000 0.227 28 R C 1.561 177.652 176.300 -0.348 0.000 1.103 28 R CA 2.668 58.547 56.100 -0.367 0.000 0.983 28 R CB -0.310 29.890 30.300 -0.166 0.000 0.874 28 R HN -0.646 7.612 8.270 -0.226 -0.123 0.451 29 C N -3.152 115.800 119.300 -0.579 0.000 2.398 29 C HA -0.386 3.057 4.460 -1.695 0.000 0.282 29 C C 1.624 176.211 174.990 -0.671 0.000 1.275 29 C CA 3.546 61.842 59.018 -1.203 0.000 1.797 29 C CB -0.330 26.441 27.740 -1.615 0.000 1.991 29 C HN 0.564 8.366 8.230 -0.468 0.147 0.505 30 V N 0.473 120.139 119.914 -0.413 0.000 2.591 30 V HA -0.168 3.950 4.120 -0.289 -0.172 0.249 30 V C 0.502 176.451 176.094 -0.242 0.000 1.053 30 V CA 2.410 64.542 62.300 -0.280 0.000 1.068 30 V CB -0.309 31.405 31.823 -0.182 0.000 0.689 30 V HN -0.639 7.288 8.190 -0.375 0.038 0.462 31 A N -0.325 122.358 122.820 -0.228 0.000 2.021 31 A HA -0.143 4.090 4.320 -0.144 0.000 0.216 31 A C 1.459 178.949 177.584 -0.156 0.000 1.163 31 A CA 2.906 54.843 52.037 -0.167 0.000 0.676 31 A CB -0.175 18.738 19.000 -0.144 0.000 0.818 31 A HN -0.136 7.761 8.150 -0.258 0.099 0.453 32 T N -0.466 113.972 114.554 -0.194 0.000 2.781 32 T HA -0.189 4.117 4.350 -0.072 0.000 0.252 32 T C 0.869 175.459 174.700 -0.183 0.000 1.039 32 T CA 5.472 67.492 62.100 -0.133 0.000 1.147 32 T CB 0.694 69.550 68.868 -0.019 0.000 0.865 32 T HN -0.154 7.802 8.240 -0.264 0.126 0.423 33 V N -6.218 113.497 119.914 -0.331 0.000 3.276 33 V HA 0.488 4.491 4.120 -0.196 0.000 0.319 33 V C 0.370 176.211 176.094 -0.421 0.000 1.427 33 V CA -2.145 59.963 62.300 -0.319 0.000 1.102 33 V CB -0.188 31.348 31.823 -0.477 0.000 1.020 33 V HN 0.009 7.803 8.190 -0.460 0.121 0.456 34 G N 0.414 108.993 108.800 -0.370 0.000 2.412 34 G HA2 -0.478 3.503 3.960 -0.265 0.000 0.252 34 G HA3 -0.478 3.221 3.960 -0.434 0.000 0.252 34 G C -0.939 173.751 174.900 -0.351 0.000 1.038 34 G CA 1.226 46.103 45.100 -0.372 0.000 0.628 34 G HN -0.304 7.666 8.290 -0.317 0.130 0.531 35 Y N 2.454 122.649 120.300 -0.175 0.000 2.537 35 Y HA 0.008 4.800 4.550 -0.075 -0.287 0.339 35 Y C 0.488 176.238 175.900 -0.249 0.000 1.066 35 Y CA -0.804 57.201 58.100 -0.159 0.000 1.357 35 Y CB -0.869 37.506 38.460 -0.142 0.000 1.175 35 Y HN -0.539 7.308 8.280 -0.472 0.149 0.525 36 Q N 4.255 124.049 119.800 -0.010 0.000 2.479 36 Q HA -0.123 4.135 4.340 -0.136 0.000 0.267 36 Q C -0.577 175.338 176.000 -0.142 0.000 1.071 36 Q CA -0.466 55.284 55.803 -0.088 0.000 0.935 36 Q CB -0.400 28.316 28.738 -0.037 0.000 1.295 36 Q HN -0.427 8.158 8.270 0.061 -0.279 0.476 37 P HA -0.266 3.925 4.420 -0.382 0.000 0.217 37 P C 0.953 178.151 177.300 -0.170 0.000 1.151 37 P CA 2.843 65.784 63.100 -0.265 0.000 0.849 37 P CB 0.196 31.737 31.700 -0.265 0.000 0.787 38 Q N -5.493 114.254 119.800 -0.089 0.000 2.230 38 Q HA -0.308 4.014 4.340 -0.029 0.000 0.202 38 Q C 1.021 177.028 176.000 0.012 0.000 0.963 38 Q CA 2.699 58.484 55.803 -0.029 0.000 0.866 38 Q CB -1.345 27.385 28.738 -0.012 0.000 0.931 38 Q HN 0.490 8.700 8.270 -0.083 0.010 0.452 39 E N -2.277 117.932 120.200 0.015 0.000 2.472 39 E HA -0.198 4.199 4.350 0.078 0.000 0.200 39 E C 0.323 176.957 176.600 0.057 0.000 1.046 39 E CA 1.604 58.045 56.400 0.068 0.000 0.871 39 E CB -0.256 29.537 29.700 0.156 0.000 0.806 39 E HN -0.699 7.497 8.360 -0.013 0.156 0.533 40 L N -2.892 118.356 121.223 0.041 0.000 2.624 40 L HA 0.099 4.578 4.340 0.232 0.000 0.222 40 L C -0.266 176.837 176.870 0.389 0.000 1.046 40 L CA -0.025 54.926 54.840 0.185 0.000 0.872 40 L CB 1.527 43.522 42.059 -0.106 0.000 1.190 40 L HN -0.643 7.368 8.230 -0.016 0.210 0.487 41 L N -1.166 120.153 121.223 0.160 0.000 2.578 41 L HA -0.507 4.126 4.340 0.264 -0.134 0.279 41 L C 1.115 178.089 176.870 0.175 0.000 1.227 41 L CA 1.879 56.821 54.840 0.169 0.000 0.900 41 L CB -0.513 41.571 42.059 0.041 0.000 1.144 41 L HN 0.137 8.274 8.230 0.027 0.109 0.496 42 G N 2.245 111.153 108.800 0.179 0.000 2.179 42 G HA2 -0.478 3.532 3.960 0.083 0.000 0.260 42 G HA3 -0.478 3.531 3.960 0.082 0.000 0.260 42 G C -0.903 174.047 174.900 0.085 0.000 0.977 42 G CA 0.216 45.379 45.100 0.104 0.000 0.641 42 G HN 0.812 9.117 8.290 0.227 0.121 0.533 43 K N 0.116 120.605 120.400 0.149 0.000 2.138 43 K HA 0.138 4.479 4.320 0.036 0.000 0.263 43 K C -1.211 175.345 176.600 -0.073 0.000 0.965 43 K CA -1.690 54.666 56.287 0.114 0.000 0.868 43 K CB 1.623 34.347 32.500 0.374 0.000 1.083 43 K HN -0.155 8.073 8.250 0.263 0.180 0.443 44 N N 3.818 122.442 118.700 -0.127 0.000 2.431 44 N HA -0.097 4.540 4.740 -0.344 -0.104 0.265 44 N C 1.001 176.361 175.510 -0.251 0.000 1.184 44 N CA 0.608 53.509 53.050 -0.248 0.000 0.943 44 N CB 0.586 38.962 38.487 -0.185 0.000 1.080 44 N HN -0.159 8.366 8.380 -0.101 -0.206 0.477 45 I N 6.853 127.059 120.570 -0.606 0.000 2.185 45 I HA -0.446 3.525 4.170 -0.331 0.000 0.246 45 I C 0.658 176.735 176.117 -0.068 0.000 1.088 45 I CA 3.190 64.233 61.300 -0.429 0.000 1.347 45 I CB 0.362 38.053 38.000 -0.516 0.000 1.041 45 I HN 0.253 7.809 8.210 -0.855 0.141 0.415 46 V N -2.187 117.636 119.914 -0.151 0.000 2.667 46 V HA -0.340 3.661 4.120 -0.199 0.000 0.252 46 V C 0.472 176.502 176.094 -0.106 0.000 1.065 46 V CA 3.216 65.431 62.300 -0.141 0.000 1.083 46 V CB -0.306 31.437 31.823 -0.133 0.000 0.692 46 V HN -0.623 7.584 8.190 -0.201 -0.138 0.468 47 E N -1.892 118.218 120.200 -0.151 0.000 2.219 47 E HA -0.293 3.933 4.350 -0.207 0.000 0.198 47 E C 0.925 177.313 176.600 -0.354 0.000 0.998 47 E CA 2.308 58.545 56.400 -0.272 0.000 0.818 47 E CB -0.163 29.298 29.700 -0.399 0.000 0.741 47 E HN -0.445 7.816 8.360 -0.148 0.011 0.477 48 F N -5.364 114.433 119.950 -0.255 0.000 2.317 48 F HA -0.028 4.360 4.527 -0.231 0.000 0.293 48 F C 0.722 176.458 175.800 -0.106 0.000 1.085 48 F CA 1.455 59.239 58.000 -0.359 0.000 1.390 48 F CB 0.798 39.177 39.000 -1.035 0.000 1.077 48 F HN -0.833 7.366 8.300 0.051 0.132 0.517 49 C N 1.388 120.767 119.300 0.132 0.000 2.665 49 C HA -0.258 4.789 4.460 0.670 -0.185 0.416 49 C C -0.121 174.981 174.990 0.186 0.000 1.305 49 C CA 0.816 60.016 59.018 0.303 0.000 1.903 49 C CB 0.263 27.991 27.740 -0.020 0.000 2.704 49 C HN -0.675 7.475 8.230 0.033 0.100 0.629 50 H N 8.836 127.821 119.070 -0.142 0.000 3.034 50 H HA -0.039 4.107 4.556 -0.683 0.000 0.324 50 H C -0.933 174.232 175.328 -0.271 0.000 1.015 50 H CA 0.913 56.586 56.048 -0.624 0.000 1.429 50 H CB 0.819 29.875 29.762 -1.177 0.000 1.429 50 H HN -0.048 8.293 8.280 0.102 0.000 0.585 51 P HA -0.304 4.286 4.420 -0.023 -0.183 0.216 51 P C 1.464 178.805 177.300 0.068 0.000 1.167 51 P CA 3.037 66.144 63.100 0.013 0.000 0.914 51 P CB 0.290 31.973 31.700 -0.028 0.000 0.793 52 E N -3.840 116.462 120.200 0.170 0.000 2.331 52 E HA -0.265 4.089 4.350 0.007 0.000 0.199 52 E C 0.884 177.454 176.600 -0.051 0.000 1.008 52 E CA 2.131 58.539 56.400 0.014 0.000 0.843 52 E CB -0.571 29.091 29.700 -0.064 0.000 0.761 52 E HN -0.298 8.316 8.360 0.422 0.000 0.507 53 D N -3.170 117.196 120.400 -0.056 0.000 2.392 53 D HA 0.115 4.722 4.640 -0.054 0.000 0.206 53 D C 1.003 177.265 176.300 -0.064 0.000 1.046 53 D CA 1.711 55.672 54.000 -0.065 0.000 0.865 53 D CB 0.896 41.636 40.800 -0.100 0.000 0.969 53 D HN -0.161 8.016 8.370 0.008 0.198 0.509 54 Q N 0.390 120.151 119.800 -0.066 0.000 2.181 54 Q HA -0.364 3.876 4.340 -0.165 0.000 0.205 54 Q C 2.057 177.986 176.000 -0.119 0.000 0.980 54 Q CA 3.001 58.738 55.803 -0.110 0.000 0.862 54 Q CB -0.250 28.439 28.738 -0.083 0.000 0.905 54 Q HN -0.273 7.846 8.270 -0.036 0.130 0.429 55 Q N -0.611 119.140 119.800 -0.082 0.000 2.170 55 Q HA -0.259 4.037 4.340 -0.073 0.000 0.203 55 Q C 2.335 178.276 176.000 -0.098 0.000 0.976 55 Q CA 2.659 58.417 55.803 -0.075 0.000 0.858 55 Q CB -0.451 28.257 28.738 -0.049 0.000 0.907 55 Q HN -0.233 7.981 8.270 -0.062 0.019 0.433 56 L N -1.028 120.135 121.223 -0.101 0.000 2.131 56 L HA -0.119 4.167 4.340 -0.089 0.000 0.206 56 L C 1.316 178.059 176.870 -0.211 0.000 1.087 56 L CA 2.718 57.495 54.840 -0.105 0.000 0.767 56 L CB -0.183 41.852 42.059 -0.040 0.000 0.917 56 L HN -0.569 7.468 8.230 -0.086 0.141 0.441 57 L N 0.229 121.277 121.223 -0.292 0.000 1.976 57 L HA -0.308 3.688 4.340 -0.574 0.000 0.209 57 L C 1.537 177.891 176.870 -0.861 0.000 1.071 57 L CA 3.120 57.615 54.840 -0.575 0.000 0.746 57 L CB -0.408 41.303 42.059 -0.580 0.000 0.890 57 L HN -0.081 7.931 8.230 -0.221 0.085 0.432 58 R N -2.478 117.749 120.500 -0.456 0.000 2.105 58 R HA -0.411 3.897 4.340 -0.054 0.000 0.239 58 R C 2.406 178.582 176.300 -0.207 0.000 1.135 58 R CA 3.602 59.567 56.100 -0.224 0.000 0.967 58 R CB -0.599 29.666 30.300 -0.058 0.000 0.861 58 R HN 0.277 8.363 8.270 -0.306 0.000 0.442 59 D N -1.453 118.826 120.400 -0.202 0.000 2.116 59 D HA -0.331 4.270 4.640 -0.065 0.000 0.193 59 D C 1.846 178.066 176.300 -0.132 0.000 0.998 59 D CA 3.492 57.419 54.000 -0.122 0.000 0.836 59 D CB 0.010 40.752 40.800 -0.098 0.000 0.951 59 D HN -0.493 7.662 8.370 -0.212 0.088 0.449 60 S N 0.707 116.251 115.700 -0.260 0.000 2.359 60 S HA -0.385 4.031 4.470 -0.090 0.000 0.222 60 S C 2.131 176.703 174.600 -0.046 0.000 1.038 60 S CA 3.696 61.774 58.200 -0.203 0.000 1.051 60 S CB -0.096 62.906 63.200 -0.330 0.000 0.944 60 S HN -0.427 7.599 8.310 -0.351 0.074 0.433 61 F N 0.724 120.701 119.950 0.045 0.000 2.192 61 F HA -0.304 4.292 4.527 0.115 0.000 0.301 61 F C 2.792 178.623 175.800 0.051 0.000 1.079 61 F CA 1.851 59.898 58.000 0.078 0.000 1.303 61 F CB -1.573 37.475 39.000 0.081 0.000 1.024 61 F HN -0.537 7.262 8.300 -0.835 0.000 0.494 62 Q N -3.353 116.548 119.800 0.167 0.000 2.167 62 Q HA -0.280 4.129 4.340 0.117 0.000 0.202 62 Q C 2.834 178.881 176.000 0.078 0.000 0.970 62 Q CA 3.298 59.161 55.803 0.101 0.000 0.855 62 Q CB -0.567 28.200 28.738 0.049 0.000 0.911 62 Q HN 0.192 8.391 8.270 0.091 0.126 0.438 63 Q N -1.129 118.711 119.800 0.066 0.000 2.123 63 Q HA -0.098 4.267 4.340 0.042 0.000 0.196 63 Q C 2.562 178.604 176.000 0.071 0.000 0.958 63 Q CA 2.297 58.131 55.803 0.052 0.000 0.841 63 Q CB -0.109 28.648 28.738 0.031 0.000 0.915 63 Q HN -0.200 7.961 8.270 0.058 0.143 0.455 64 V N 0.949 120.927 119.914 0.105 0.000 2.427 64 V HA -0.108 4.227 4.120 0.082 -0.166 0.248 64 V C 1.763 177.912 176.094 0.092 0.000 1.051 64 V CA 3.062 65.426 62.300 0.107 0.000 1.048 64 V CB -0.774 31.141 31.823 0.153 0.000 0.666 64 V HN 0.208 8.476 8.190 0.130 0.000 0.456 65 V N -0.258 119.719 119.914 0.106 0.000 2.591 65 V HA -0.308 3.855 4.120 0.073 0.000 0.249 65 V C 1.275 177.405 176.094 0.060 0.000 1.053 65 V CA 2.683 65.033 62.300 0.083 0.000 1.068 65 V CB -0.409 31.472 31.823 0.097 0.000 0.689 65 V HN -0.301 7.950 8.190 0.133 0.019 0.462 66 K N -0.985 119.450 120.400 0.057 0.000 2.062 66 K HA -0.222 4.121 4.320 0.038 0.000 0.205 66 K C 1.777 178.398 176.600 0.035 0.000 1.051 66 K CA 3.007 59.319 56.287 0.041 0.000 0.941 66 K CB 0.064 32.586 32.500 0.037 0.000 0.719 66 K HN -0.737 7.461 8.250 0.068 0.093 0.440 67 L N -3.863 117.383 121.223 0.038 0.000 2.592 67 L HA 0.005 4.360 4.340 0.027 0.000 0.227 67 L C -0.379 176.510 176.870 0.032 0.000 1.127 67 L CA -0.602 54.258 54.840 0.032 0.000 0.884 67 L CB 0.132 42.211 42.059 0.032 0.000 1.065 67 L HN -0.251 8.007 8.230 0.046 0.000 0.457 68 K N -1.403 119.020 120.400 0.037 0.000 5.275 68 K HA -0.461 3.954 4.320 0.041 -0.070 0.346 68 K C 0.350 176.968 176.600 0.030 0.000 0.796 68 K CA 1.267 57.575 56.287 0.034 0.000 1.003 68 K CB -2.668 29.847 32.500 0.027 0.000 1.951 68 K HN -0.227 7.909 8.250 0.042 0.139 0.372 69 G N -0.450 108.372 108.800 0.037 0.000 2.541 69 G HA2 -0.367 3.611 3.960 0.030 0.000 0.201 69 G HA3 -0.367 3.608 3.960 0.025 0.000 0.201 69 G C -0.754 174.168 174.900 0.037 0.000 1.026 69 G CA -0.258 44.861 45.100 0.032 0.000 0.687 69 G HN 0.046 8.364 8.290 0.046 0.000 0.492 70 Q N 3.711 123.534 119.800 0.038 0.000 2.269 70 Q HA -0.113 4.247 4.340 0.034 0.000 0.300 70 Q C -0.704 175.327 176.000 0.052 0.000 1.070 70 Q CA 0.901 56.728 55.803 0.039 0.000 0.957 70 Q CB 0.618 29.377 28.738 0.036 0.000 1.131 70 Q HN -0.501 7.729 8.270 0.036 0.062 0.377 71 V N 5.635 125.579 119.914 0.049 0.000 2.732 71 V HA 0.346 4.724 4.120 0.076 -0.213 0.297 71 V C -0.122 176.010 176.094 0.062 0.000 1.060 71 V CA -0.202 62.135 62.300 0.062 0.000 1.038 71 V CB 0.882 32.737 31.823 0.054 0.000 1.003 71 V HN 0.131 8.346 8.190 0.041 0.000 0.481 72 L N 5.578 126.848 121.223 0.078 0.000 2.333 72 L HA 0.348 4.715 4.340 0.046 0.000 0.269 72 L C -1.156 175.754 176.870 0.067 0.000 1.010 72 L CA -1.469 53.408 54.840 0.062 0.000 0.818 72 L CB 3.366 45.459 42.059 0.057 0.000 1.306 72 L HN 0.715 8.893 8.230 0.100 0.112 0.430 73 S N 0.850 116.581 115.700 0.051 0.000 2.756 73 S HA 0.892 5.755 4.470 0.087 -0.341 0.303 73 S C -0.899 173.740 174.600 0.065 0.000 1.135 73 S CA -1.689 56.550 58.200 0.066 0.000 1.066 73 S CB 0.755 63.989 63.200 0.058 0.000 1.008 73 S HN 0.102 8.434 8.310 0.037 0.000 0.482 74 V N 2.350 122.322 119.914 0.097 0.000 2.760 74 V HA 0.464 4.644 4.120 0.101 0.000 0.309 74 V C -1.694 174.552 176.094 0.253 0.000 1.077 74 V CA -1.896 60.476 62.300 0.119 0.000 0.910 74 V CB 3.711 35.551 31.823 0.030 0.000 1.008 74 V HN -0.132 8.132 8.190 0.123 0.000 0.424 75 M N 5.144 124.919 119.600 0.291 0.000 2.157 75 M HA 0.906 5.897 4.480 0.407 -0.267 0.354 75 M C -0.608 176.033 176.300 0.569 0.000 1.170 75 M CA -0.209 55.358 55.300 0.445 0.000 1.060 75 M CB 1.371 34.222 32.600 0.418 0.000 1.615 75 M HN 0.197 8.623 8.290 0.228 0.000 0.460 76 F N -1.526 118.539 119.950 0.193 0.000 2.664 76 F HA 0.617 4.917 4.527 -0.378 0.000 0.317 76 F C -2.691 172.813 175.800 -0.493 0.000 1.108 76 F CA -3.322 54.556 58.000 -0.204 0.000 0.957 76 F CB 2.592 41.552 39.000 -0.067 0.000 1.365 76 F HN 0.453 8.892 8.300 0.232 0.000 0.475 77 R N -0.698 119.345 120.500 -0.762 0.000 2.204 77 R HA 0.109 4.059 4.340 -0.841 -0.115 0.341 77 R C -1.552 174.830 176.300 0.137 0.000 1.035 77 R CA -0.870 54.835 56.100 -0.658 0.000 0.887 77 R CB 0.296 30.065 30.300 -0.885 0.000 1.114 77 R HN 0.622 8.598 8.270 -0.490 0.000 0.473 78 F N 6.100 126.015 119.950 -0.058 0.000 2.404 78 F HA 0.052 4.993 4.527 0.689 0.000 0.359 78 F C -0.927 175.118 175.800 0.409 0.000 1.134 78 F CA -1.243 56.964 58.000 0.345 0.000 1.160 78 F CB 1.507 40.617 39.000 0.185 0.000 1.186 78 F HN 0.830 8.956 8.300 -0.100 0.114 0.526 79 R N 10.227 130.992 120.500 0.442 0.000 2.413 79 R HA -0.057 4.468 4.340 -0.062 -0.223 0.333 79 R C -0.737 175.870 176.300 0.512 0.000 1.074 79 R CA -0.223 55.943 56.100 0.111 0.000 0.982 79 R CB -1.120 28.976 30.300 -0.339 0.000 0.981 79 R HN 0.035 8.487 8.270 0.471 0.102 0.452 80 S N 6.143 122.105 115.700 0.436 0.000 2.652 80 S HA -0.011 4.925 4.470 0.777 0.000 0.267 80 S C 0.817 175.341 174.600 -0.127 0.000 1.201 80 S CA 0.482 58.873 58.200 0.317 0.000 0.996 80 S CB 1.163 64.404 63.200 0.069 0.000 1.054 80 S HN -0.042 8.422 8.310 0.256 0.000 0.561 81 K N 2.705 122.582 120.400 -0.871 0.000 2.281 81 K HA -0.272 3.638 4.320 -0.684 0.000 0.203 81 K C 0.709 177.162 176.600 -0.245 0.000 1.046 81 K CA 2.657 58.496 56.287 -0.746 0.000 0.938 81 K CB 0.057 32.096 32.500 -0.768 0.000 0.737 81 K HN 0.730 8.260 8.250 -0.995 0.123 0.458 82 N N -2.856 115.733 118.700 -0.185 0.000 2.461 82 N HA -0.078 4.604 4.740 -0.098 0.000 0.188 82 N C -1.197 174.262 175.510 -0.084 0.000 1.134 82 N CA 0.410 53.397 53.050 -0.106 0.000 0.878 82 N CB -0.301 38.136 38.487 -0.084 0.000 0.972 82 N HN -0.096 8.114 8.380 -0.210 0.043 0.456 83 Q N -6.392 113.359 119.800 -0.082 0.000 2.487 83 Q HA -0.425 3.894 4.340 -0.121 -0.051 0.279 83 Q C -2.199 173.672 176.000 -0.215 0.000 1.228 83 Q CA 1.319 57.045 55.803 -0.127 0.000 0.873 83 Q CB -2.586 26.090 28.738 -0.105 0.000 1.260 83 Q HN 0.055 8.065 8.270 -0.068 0.219 0.471 84 E N -3.062 117.034 120.200 -0.172 0.000 2.266 84 E HA 0.177 4.382 4.350 -0.242 0.000 0.268 84 E C -1.266 175.278 176.600 -0.092 0.000 0.879 84 E CA -2.535 53.773 56.400 -0.155 0.000 0.762 84 E CB 2.730 32.414 29.700 -0.026 0.000 1.199 84 E HN -0.561 7.728 8.360 -0.098 0.013 0.422 85 W N 2.105 123.443 121.300 0.064 0.000 2.688 85 W HA -0.196 4.479 4.660 0.025 0.000 0.402 85 W C -0.384 176.129 176.519 -0.010 0.000 1.188 85 W CA -0.742 56.611 57.345 0.014 0.000 1.561 85 W CB -0.355 29.100 29.460 -0.007 0.000 1.653 85 W HN 0.400 8.573 8.180 -0.012 0.000 0.442 86 L N 3.105 124.492 121.223 0.273 0.000 2.363 86 L HA -0.024 4.431 4.340 0.192 0.000 0.286 86 L C 0.550 177.464 176.870 0.073 0.000 1.106 86 L CA -0.579 54.370 54.840 0.182 0.000 0.859 86 L CB -0.773 41.388 42.059 0.170 0.000 1.223 86 L HN 0.285 8.612 8.230 0.337 0.105 0.446 87 W N 6.743 128.075 121.300 0.052 0.000 2.322 87 W HA -0.046 4.766 4.660 -0.102 -0.214 0.328 87 W C -0.569 175.878 176.519 -0.120 0.000 1.395 87 W CA 1.419 58.733 57.345 -0.051 0.000 1.267 87 W CB 0.384 29.835 29.460 -0.014 0.000 1.259 87 W HN 0.080 8.476 8.180 0.361 0.000 0.560 88 M N 0.946 120.529 119.600 -0.027 0.000 2.631 88 M HA 0.879 5.544 4.480 0.038 -0.163 0.288 88 M C -1.332 175.014 176.300 0.076 0.000 1.260 88 M CA -1.818 53.443 55.300 -0.065 0.000 0.842 88 M CB 5.258 37.699 32.600 -0.266 0.000 1.743 88 M HN 0.939 9.117 8.290 -0.187 0.000 0.461 89 R N -0.186 120.390 120.500 0.127 0.000 2.393 89 R HA 0.692 5.350 4.340 0.243 -0.172 0.315 89 R C 0.015 176.437 176.300 0.203 0.000 0.952 89 R CA -1.557 54.652 56.100 0.182 0.000 0.842 89 R CB 2.317 32.688 30.300 0.118 0.000 1.163 89 R HN 0.874 9.083 8.270 0.082 0.111 0.450 90 T N 2.134 116.853 114.554 0.275 0.000 2.837 90 T HA 0.356 5.020 4.350 0.235 -0.173 0.285 90 T C -0.388 174.416 174.700 0.173 0.000 0.984 90 T CA -1.532 60.722 62.100 0.256 0.000 1.049 90 T CB 1.462 70.517 68.868 0.312 0.000 0.947 90 T HN 0.840 9.150 8.240 0.302 0.111 0.472 91 S N 7.473 123.264 115.700 0.151 0.000 2.497 91 S HA 0.611 5.346 4.470 0.109 -0.199 0.176 91 S C -0.598 174.091 174.600 0.148 0.000 1.445 91 S CA -0.816 57.455 58.200 0.119 0.000 1.092 91 S CB 0.352 63.599 63.200 0.078 0.000 1.216 91 S HN -0.037 8.323 8.310 0.146 0.038 0.486 92 S N 5.267 121.091 115.700 0.207 0.000 2.474 92 S HA 0.261 5.066 4.470 0.251 -0.185 0.276 92 S C -1.186 173.521 174.600 0.178 0.000 1.227 92 S CA -0.443 57.924 58.200 0.278 0.000 1.050 92 S CB -0.078 63.444 63.200 0.538 0.000 0.939 92 S HN -0.180 8.244 8.310 0.191 0.000 0.490 93 Q N 1.353 121.224 119.800 0.118 0.000 2.352 93 Q HA 0.368 4.766 4.340 0.096 0.000 0.270 93 Q C -1.031 174.996 176.000 0.044 0.000 1.006 93 Q CA -1.478 54.373 55.803 0.080 0.000 0.880 93 Q CB 4.082 32.856 28.738 0.061 0.000 1.392 93 Q HN 0.412 8.629 8.270 0.090 0.107 0.401 94 T N 0.304 114.885 114.554 0.044 0.000 2.765 94 T HA -0.314 4.289 4.350 0.019 -0.241 0.275 94 T C 0.856 175.566 174.700 0.017 0.000 1.007 94 T CA 1.450 63.566 62.100 0.027 0.000 1.175 94 T CB 0.227 69.113 68.868 0.031 0.000 0.993 94 T HN 0.391 8.665 8.240 0.057 0.000 0.510 95 A N 6.501 129.329 122.820 0.013 0.000 2.482 95 A HA -0.242 4.089 4.320 0.018 0.000 0.249 95 A C 1.098 178.694 177.584 0.020 0.000 1.114 95 A CA 0.868 52.924 52.037 0.031 0.000 0.797 95 A CB 0.791 19.847 19.000 0.094 0.000 1.067 95 A HN -0.383 7.726 8.150 0.002 0.042 0.514 96 Q N 0.420 120.225 119.800 0.009 0.000 1.879 96 Q HA -0.153 4.171 4.340 -0.027 0.000 0.214 96 Q C -0.060 175.889 176.000 -0.085 0.000 0.973 96 Q CA 1.967 57.748 55.803 -0.036 0.000 0.856 96 Q CB 0.851 29.560 28.738 -0.048 0.000 0.907 96 Q HN 0.543 8.831 8.270 0.030 0.000 0.436 97 N N -5.027 113.563 118.700 -0.183 0.000 2.815 97 N HA 0.155 4.845 4.740 -0.273 -0.114 0.253 97 N C -2.050 173.055 175.510 -0.675 0.000 1.202 97 N CA -0.711 52.152 53.050 -0.311 0.000 0.925 97 N CB 2.279 40.648 38.487 -0.196 0.000 1.622 97 N HN -0.300 7.974 8.380 -0.176 0.000 0.497 98 P HA 0.132 4.374 4.420 -0.296 0.000 0.253 98 P C -1.157 175.936 177.300 -0.345 0.000 1.260 98 P CA 0.434 63.245 63.100 -0.482 0.000 0.800 98 P CB 0.517 32.009 31.700 -0.347 0.000 1.162 99 Y N -1.065 119.214 120.300 -0.034 0.000 2.581 99 Y HA 0.062 4.605 4.550 -0.012 0.000 0.346 99 Y C 1.731 177.613 175.900 -0.031 0.000 1.147 99 Y CA -2.846 55.238 58.100 -0.027 0.000 1.353 99 Y CB -2.149 36.290 38.460 -0.035 0.000 1.187 99 Y HN -0.227 7.201 8.280 -1.251 0.102 0.505 100 S N 0.941 116.646 115.700 0.009 0.000 2.370 100 S HA -0.316 4.366 4.470 0.008 -0.208 0.226 100 S C 1.268 175.886 174.600 0.029 0.000 1.033 100 S CA 2.822 61.026 58.200 0.006 0.000 1.011 100 S CB -0.359 62.827 63.200 -0.024 0.000 0.852 100 S HN -0.205 7.936 8.310 -0.062 0.131 0.457 101 D N -1.834 118.589 120.400 0.038 0.000 2.378 101 D HA -0.054 4.605 4.640 0.032 0.000 0.227 101 D C 0.250 176.579 176.300 0.049 0.000 1.012 101 D CA 1.557 55.581 54.000 0.040 0.000 0.905 101 D CB 0.522 41.346 40.800 0.039 0.000 0.895 101 D HN 0.002 8.385 8.370 0.036 0.009 0.532 102 E N -1.817 118.420 120.200 0.061 0.000 3.837 102 E HA 0.122 4.494 4.350 0.038 0.000 0.280 102 E C -0.676 175.913 176.600 -0.019 0.000 1.282 102 E CA -1.484 54.937 56.400 0.036 0.000 1.431 102 E CB 1.641 31.378 29.700 0.061 0.000 1.509 102 E HN -0.328 7.846 8.360 0.081 0.234 0.728 103 I N -1.713 118.769 120.570 -0.147 0.000 2.560 103 I HA 0.099 4.326 4.170 -0.084 -0.108 0.283 103 I C -2.179 173.683 176.117 -0.425 0.000 1.115 103 I CA -0.469 60.690 61.300 -0.235 0.000 1.066 103 I CB 2.592 40.472 38.000 -0.200 0.000 1.221 103 I HN 0.264 8.356 8.210 -0.197 0.000 0.450 104 E N 8.526 128.628 120.200 -0.164 0.000 2.104 104 E HA 0.021 4.298 4.350 -0.121 0.000 0.278 104 E C -1.101 175.474 176.600 -0.042 0.000 1.127 104 E CA -0.062 56.279 56.400 -0.098 0.000 0.897 104 E CB 0.840 30.532 29.700 -0.014 0.000 1.043 104 E HN 0.509 8.911 8.360 -0.075 -0.088 0.410 105 T N 10.432 124.968 114.554 -0.031 0.000 2.788 105 T HA 0.234 4.785 4.350 0.180 -0.093 0.296 105 T C -1.419 173.331 174.700 0.085 0.000 1.009 105 T CA -0.421 61.771 62.100 0.153 0.000 0.949 105 T CB 1.090 70.227 68.868 0.447 0.000 0.946 105 T HN 0.567 8.750 8.240 -0.095 0.000 0.453 106 I N 9.100 129.701 120.570 0.052 0.000 2.294 106 I HA -0.027 4.215 4.170 -0.119 -0.144 0.295 106 I C -0.655 175.411 176.117 -0.085 0.000 1.098 106 I CA -0.682 60.591 61.300 -0.045 0.000 1.277 106 I CB -0.322 37.678 38.000 -0.000 0.000 1.434 106 I HN -0.093 8.057 8.210 0.088 0.113 0.498 107 I N 7.503 127.875 120.570 -0.330 0.000 2.347 107 I HA -0.065 4.253 4.170 0.019 -0.136 0.294 107 I C -0.768 175.215 176.117 -0.223 0.000 1.090 107 I CA -0.111 61.025 61.300 -0.273 0.000 1.314 107 I CB 0.150 37.826 38.000 -0.540 0.000 1.423 107 I HN 0.203 8.044 8.210 -0.615 0.000 0.503 108 C N 9.870 129.143 119.300 -0.046 0.000 2.329 108 C HA 0.551 5.114 4.460 -0.018 -0.114 0.329 108 C C -0.304 174.697 174.990 0.017 0.000 1.275 108 C CA -3.249 55.764 59.018 -0.008 0.000 1.726 108 C CB 1.619 29.368 27.740 0.016 0.000 2.291 108 C HN 0.859 8.991 8.230 0.016 0.108 0.514 109 T N 7.625 122.193 114.554 0.024 0.000 2.916 109 T HA -0.130 4.244 4.350 0.040 0.000 0.303 109 T C -0.466 174.264 174.700 0.049 0.000 1.025 109 T CA 1.026 63.149 62.100 0.038 0.000 1.142 109 T CB 0.477 69.365 68.868 0.033 0.000 0.947 109 T HN 0.391 8.537 8.240 0.025 0.109 0.544 110 N N 6.705 125.451 118.700 0.077 0.000 2.669 110 N HA 0.138 4.903 4.740 0.042 0.000 0.306 110 N C 0.108 175.647 175.510 0.049 0.000 1.352 110 N CA 0.346 53.435 53.050 0.064 0.000 0.886 110 N CB 1.611 40.150 38.487 0.087 0.000 1.107 110 N HN 0.063 8.506 8.380 0.105 0.000 0.534 111 T N -2.981 111.586 114.554 0.022 0.000 0.541 111 T HA -0.343 3.998 4.350 -0.015 0.000 0.774 111 T C -1.194 173.512 174.700 0.010 0.000 0.992 111 T CA 1.092 63.199 62.100 0.011 0.000 4.077 111 T CB -0.117 68.775 68.868 0.039 0.000 2.303 111 T HN 0.076 8.315 8.240 -0.001 0.000 0.398 112 N N 1.597 120.302 118.700 0.008 0.000 2.483 112 N HA -0.077 4.664 4.740 0.002 0.000 0.264 112 N C -0.705 174.811 175.510 0.010 0.000 1.197 112 N CA 0.557 53.610 53.050 0.006 0.000 0.927 112 N CB 0.009 38.499 38.487 0.004 0.000 1.065 112 N HN 0.078 8.464 8.380 0.009 0.000 0.461 113 V N 1.233 121.151 119.914 0.007 0.000 2.559 113 V HA 0.143 4.267 4.120 0.006 0.000 0.289 113 V C -1.445 174.651 176.094 0.003 0.000 1.036 113 V CA 0.135 62.439 62.300 0.006 0.000 0.887 113 V CB 1.259 33.087 31.823 0.009 0.000 1.022 113 V HN 0.129 8.322 8.190 0.005 0.000 0.442 114 K N 7.352 127.753 120.400 0.001 0.000 2.642 114 K HA 0.255 4.575 4.320 0.000 0.000 0.214 114 K C -0.414 176.185 176.600 -0.002 0.000 1.451 114 K CA 0.269 56.556 56.287 -0.000 0.000 0.917 114 K CB 0.743 33.243 32.500 -0.000 0.000 1.779 114 K HN 0.441 8.692 8.250 0.001 0.000 0.447 115 N N -1.046 117.652 118.700 -0.003 0.000 2.291 115 N HA 0.074 4.810 4.740 -0.006 0.000 0.244 115 N C -1.741 173.765 175.510 -0.007 0.000 1.216 115 N CA -0.316 52.731 53.050 -0.005 0.000 0.879 115 N CB 0.508 38.993 38.487 -0.004 0.000 1.167 115 N HN -0.181 8.198 8.380 -0.002 0.000 0.515 116 S N 0.574 116.270 115.700 -0.006 0.000 2.462 116 S HA 0.187 4.651 4.470 -0.010 0.000 0.294 116 S C -0.143 174.448 174.600 -0.014 0.000 1.144 116 S CA -0.759 57.436 58.200 -0.008 0.000 1.088 116 S CB 1.219 64.418 63.200 -0.003 0.000 1.009 116 S HN -0.567 7.676 8.310 -0.004 0.065 0.484 117 S N 2.562 118.250 115.700 -0.021 0.000 2.603 117 S HA -0.026 4.425 4.470 -0.033 0.000 0.220 117 S C -0.952 173.625 174.600 -0.037 0.000 0.967 117 S CA 0.909 59.090 58.200 -0.032 0.000 0.920 117 S CB 0.324 63.501 63.200 -0.038 0.000 0.773 117 S HN 0.418 8.717 8.310 -0.020 0.000 0.529 118 Q N 0.156 119.942 119.800 -0.024 0.000 2.309 118 Q HA 0.154 4.473 4.340 -0.034 0.000 0.270 118 Q C -1.445 174.555 176.000 -0.000 0.000 1.023 118 Q CA -0.895 54.896 55.803 -0.020 0.000 0.758 118 Q CB 1.798 30.526 28.738 -0.018 0.000 1.247 118 Q HN -0.598 7.563 8.270 -0.017 0.099 0.455 119 E N 0.000 120.203 120.200 0.005 0.000 2.725 119 E HA 0.000 4.368 4.350 0.031 0.000 0.291 119 E CA 0.000 56.416 56.400 0.027 0.000 0.976 119 E CB 0.000 29.731 29.700 0.052 0.000 0.812 119 E HN 0.000 8.355 8.360 -0.008 0.000 0.440