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 1wpk_12_A DATA FIRST_RESID 1 DATA SEQUENCE MKKATCLTDD QRWQSVLARD PNADGEFVFA VRTTGIFXRP SCRARHALRE DATA SEQUENCE NVSFYANASE ALAAGFRPCK RCQPEKANAQ QHRLDKITHA CRLLEQETPV DATA SEQUENCE TLEALADQVA MSPFHLHRLF KATTGMTPKA WQQAWRARRL RESLAK 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 M HA 0.000 4.434 4.480 -0.076 0.000 0.227 1 M C 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 K N 0.308 120.653 120.400 -0.091 0.000 2.354 2 K HA 0.258 4.536 4.320 -0.070 0.000 0.210 2 K C 0.055 176.592 176.600 -0.105 0.000 1.184 2 K CA 0.043 56.278 56.287 -0.085 0.000 0.880 2 K CB 1.270 33.722 32.500 -0.079 0.000 1.328 2 K HN -0.296 7.892 8.250 -0.103 0.000 0.466 3 K N 1.532 121.848 120.400 -0.140 0.000 2.276 3 K HA 0.045 4.281 4.320 -0.140 0.000 0.283 3 K C -1.124 175.375 176.600 -0.169 0.000 1.044 3 K CA -0.415 55.774 56.287 -0.163 0.000 0.944 3 K CB 0.372 32.740 32.500 -0.220 0.000 1.012 3 K HN -0.302 7.861 8.250 -0.143 0.000 0.472 4 A N 4.793 127.532 122.820 -0.134 0.000 2.337 4 A HA 0.360 4.577 4.320 -0.172 0.000 0.329 4 A C -1.089 176.423 177.584 -0.121 0.000 1.146 4 A CA -0.387 51.570 52.037 -0.133 0.000 0.800 4 A CB 1.728 20.676 19.000 -0.086 0.000 1.220 4 A HN 0.179 8.266 8.150 -0.105 0.000 0.472 5 T N -2.115 112.346 114.554 -0.154 0.000 3.661 5 T HA 0.132 4.491 4.350 0.015 0.000 0.243 5 T C -0.223 174.447 174.700 -0.048 0.000 0.931 5 T CA -0.201 61.847 62.100 -0.086 0.000 1.115 5 T CB 0.764 69.489 68.868 -0.240 0.000 1.115 5 T HN 0.069 8.197 8.240 -0.188 0.000 0.378 6 C N 0.578 119.783 119.300 -0.158 0.000 2.823 6 C HA 0.100 4.562 4.460 0.004 0.000 0.271 6 C C -0.229 174.707 174.990 -0.091 0.000 1.880 6 C CA 0.502 59.474 59.018 -0.076 0.000 1.844 6 C CB 1.989 29.681 27.740 -0.081 0.000 1.511 6 C HN 0.052 8.097 8.230 -0.309 0.000 0.770 7 L N -5.246 115.892 121.223 -0.141 0.000 2.683 7 L HA 0.006 4.279 4.340 -0.110 0.000 0.312 7 L C -1.038 175.750 176.870 -0.136 0.000 1.110 7 L CA 1.309 56.081 54.840 -0.113 0.000 1.560 7 L CB -0.199 41.821 42.059 -0.065 0.000 2.641 7 L HN -0.070 8.037 8.230 -0.205 0.000 0.526 8 T N -1.908 112.552 114.554 -0.158 0.000 2.841 8 T HA 0.162 4.416 4.350 -0.161 0.000 0.296 8 T C -0.849 173.723 174.700 -0.214 0.000 1.166 8 T CA -2.039 59.968 62.100 -0.155 0.000 1.007 8 T CB 2.400 71.216 68.868 -0.086 0.000 1.253 8 T HN -0.950 7.195 8.240 -0.158 0.000 0.511 9 D N 0.951 121.235 120.400 -0.194 0.000 2.224 9 D HA -0.197 4.226 4.640 -0.360 0.000 0.205 9 D C 1.317 177.592 176.300 -0.042 0.000 0.965 9 D CA 3.916 57.795 54.000 -0.203 0.000 0.852 9 D CB 0.230 40.924 40.800 -0.176 0.000 0.947 9 D HN 0.374 8.650 8.370 -0.156 0.000 0.494 10 D N -1.145 119.254 120.400 -0.002 0.000 2.123 10 D HA -0.197 4.542 4.640 0.165 0.000 0.200 10 D C 1.841 178.223 176.300 0.138 0.000 0.976 10 D CA 3.425 57.483 54.000 0.096 0.000 0.831 10 D CB 0.534 41.369 40.800 0.058 0.000 0.974 10 D HN -0.267 8.055 8.370 -0.041 0.022 0.469 11 Q N -1.095 118.742 119.800 0.061 0.000 2.096 11 Q HA -0.332 4.070 4.340 0.104 0.000 0.204 11 Q C 2.374 178.471 176.000 0.163 0.000 0.982 11 Q CA 3.134 58.986 55.803 0.083 0.000 0.850 11 Q CB 0.072 28.823 28.738 0.023 0.000 0.901 11 Q HN -0.609 7.664 8.270 0.005 0.000 0.422 12 R N -0.859 119.679 120.500 0.063 0.000 2.061 12 R HA -0.218 4.311 4.340 0.315 0.000 0.230 12 R C 2.394 179.091 176.300 0.662 0.000 1.140 12 R CA 3.293 59.451 56.100 0.098 0.000 0.940 12 R CB -0.202 29.636 30.300 -0.771 0.000 0.839 12 R HN -0.760 7.469 8.270 -0.068 0.000 0.429 13 W N -0.284 121.193 121.300 0.296 0.000 2.359 13 W HA -0.389 4.541 4.660 0.450 0.000 0.275 13 W C 1.853 178.522 176.519 0.249 0.000 1.217 13 W CA 2.110 59.651 57.345 0.326 0.000 1.196 13 W CB 0.227 29.814 29.460 0.212 0.000 1.129 13 W HN -0.288 8.228 8.180 0.559 0.000 0.566 14 Q N -2.024 117.982 119.800 0.343 0.000 2.020 14 Q HA -0.341 4.071 4.340 0.120 0.000 0.198 14 Q C 2.138 178.226 176.000 0.147 0.000 0.974 14 Q CA 4.002 59.915 55.803 0.184 0.000 0.829 14 Q CB -0.458 28.380 28.738 0.165 0.000 0.894 14 Q HN -0.462 7.885 8.270 0.383 0.152 0.433 15 S N 0.119 115.970 115.700 0.251 0.000 2.402 15 S HA -0.314 4.221 4.470 0.109 0.000 0.233 15 S C 2.218 176.871 174.600 0.089 0.000 1.030 15 S CA 3.495 61.804 58.200 0.182 0.000 1.003 15 S CB -0.825 62.524 63.200 0.249 0.000 0.813 15 S HN -0.504 8.019 8.310 0.355 0.000 0.477 16 V N 1.894 121.876 119.914 0.113 0.000 2.323 16 V HA -0.287 3.877 4.120 -0.125 -0.119 0.244 16 V C 2.867 178.829 176.094 -0.221 0.000 1.041 16 V CA 2.817 65.040 62.300 -0.128 0.000 1.025 16 V CB -0.085 31.521 31.823 -0.362 0.000 0.656 16 V HN -0.770 7.556 8.190 0.271 0.027 0.451 17 L N -1.805 119.284 121.223 -0.224 0.000 2.191 17 L HA -0.284 3.909 4.340 -0.245 0.000 0.212 17 L C 1.455 178.260 176.870 -0.108 0.000 1.103 17 L CA 1.791 56.515 54.840 -0.193 0.000 0.769 17 L CB -1.533 40.432 42.059 -0.157 0.000 0.908 17 L HN -0.579 7.530 8.230 -0.202 0.000 0.438 18 A N -4.658 118.123 122.820 -0.066 0.000 2.016 18 A HA -0.076 4.218 4.320 -0.043 0.000 0.217 18 A C 0.003 177.553 177.584 -0.056 0.000 1.162 18 A CA 0.962 52.973 52.037 -0.043 0.000 0.662 18 A CB 0.356 19.349 19.000 -0.012 0.000 0.812 18 A HN -0.217 7.786 8.150 -0.048 0.119 0.450 19 R N -2.840 117.617 120.500 -0.072 0.000 3.770 19 R HA -0.362 3.923 4.340 -0.091 0.000 0.305 19 R C -1.154 175.115 176.300 -0.051 0.000 1.184 19 R CA 0.756 56.812 56.100 -0.075 0.000 0.823 19 R CB -2.504 27.750 30.300 -0.077 0.000 1.285 19 R HN -0.522 7.549 8.270 -0.082 0.149 0.499 20 D N 0.250 120.627 120.400 -0.037 0.000 2.402 20 D HA 0.077 4.700 4.640 -0.028 0.000 0.268 20 D C -0.300 175.984 176.300 -0.026 0.000 1.294 20 D CA 0.217 54.201 54.000 -0.026 0.000 0.945 20 D CB 0.881 41.674 40.800 -0.012 0.000 1.112 20 D HN -0.555 7.765 8.370 -0.033 0.030 0.517 21 P HA -0.010 4.649 4.420 -0.017 -0.249 0.234 21 P C -0.645 176.651 177.300 -0.006 0.000 1.167 21 P CA 0.712 63.803 63.100 -0.015 0.000 0.763 21 P CB 0.316 32.009 31.700 -0.013 0.000 0.835 22 N N -1.921 116.777 118.700 -0.003 0.000 2.346 22 N HA 0.010 4.756 4.740 0.009 0.000 0.225 22 N C -0.383 175.126 175.510 -0.002 0.000 1.144 22 N CA -0.156 52.898 53.050 0.005 0.000 0.837 22 N CB -0.120 38.376 38.487 0.015 0.000 1.069 22 N HN -0.658 7.810 8.380 -0.007 -0.092 0.487 23 A N 0.109 122.918 122.820 -0.017 0.000 2.532 23 A HA 0.163 4.471 4.320 -0.021 0.000 0.273 23 A C -1.185 176.376 177.584 -0.038 0.000 1.342 23 A CA -1.122 50.892 52.037 -0.038 0.000 0.929 23 A CB 0.034 18.984 19.000 -0.085 0.000 1.051 23 A HN -0.645 7.387 8.150 -0.020 0.105 0.521 24 D N -1.638 118.755 120.400 -0.012 0.000 2.389 24 D HA -0.309 4.330 4.640 -0.002 0.000 0.278 24 D C 0.614 176.914 176.300 0.001 0.000 1.398 24 D CA 0.410 54.409 54.000 -0.002 0.000 1.090 24 D CB -2.274 38.531 40.800 0.007 0.000 1.108 24 D HN -0.373 7.893 8.370 -0.005 0.101 0.532 25 G N 4.707 113.504 108.800 -0.005 0.000 2.227 25 G HA2 -0.308 3.664 3.960 0.020 0.000 0.168 25 G HA3 -0.308 3.663 3.960 0.020 0.000 0.168 25 G C -0.283 174.628 174.900 0.018 0.000 1.006 25 G CA -0.239 44.869 45.100 0.013 0.000 0.684 25 G HN -0.078 8.201 8.290 -0.018 0.000 0.489 26 E N 1.482 121.649 120.200 -0.055 0.000 1.987 26 E HA -0.109 4.288 4.350 0.079 0.000 0.200 26 E C -0.756 175.875 176.600 0.053 0.000 0.990 26 E CA 2.606 58.935 56.400 -0.117 0.000 0.859 26 E CB 1.031 30.398 29.700 -0.555 0.000 0.805 26 E HN 0.435 8.646 8.360 -0.085 0.098 0.499 27 F N -9.298 110.644 119.950 -0.013 0.000 2.690 27 F HA 0.375 4.976 4.527 -0.048 -0.103 0.311 27 F C -0.829 174.789 175.800 -0.303 0.000 1.111 27 F CA -1.691 56.239 58.000 -0.116 0.000 1.003 27 F CB 2.112 41.056 39.000 -0.094 0.000 1.283 27 F HN -0.785 7.084 8.300 -0.718 0.000 0.442 28 V N 0.683 120.593 119.914 -0.006 0.000 2.498 28 V HA 0.067 4.389 4.120 0.079 -0.154 0.279 28 V C -1.001 175.052 176.094 -0.068 0.000 1.048 28 V CA -0.828 61.485 62.300 0.022 0.000 0.967 28 V CB 0.525 32.420 31.823 0.120 0.000 0.988 28 V HN 0.862 8.992 8.190 0.123 0.135 0.473 29 F N 5.164 125.227 119.950 0.187 0.000 2.371 29 F HA 0.289 5.027 4.527 -0.025 -0.226 0.363 29 F C -0.073 175.753 175.800 0.044 0.000 1.122 29 F CA -1.838 56.198 58.000 0.059 0.000 1.129 29 F CB 0.297 39.313 39.000 0.027 0.000 1.173 29 F HN 0.270 8.893 8.300 0.538 0.000 0.489 30 A N 5.179 128.058 122.820 0.098 0.000 2.320 30 A HA 0.616 5.083 4.320 -0.077 -0.193 0.287 30 A C -0.897 176.717 177.584 0.051 0.000 1.181 30 A CA -1.456 50.504 52.037 -0.128 0.000 0.831 30 A CB 1.258 19.886 19.000 -0.621 0.000 1.102 30 A HN 0.337 8.405 8.150 0.072 0.126 0.513 31 V N 4.002 124.038 119.914 0.203 0.000 2.394 31 V HA 0.188 4.387 4.120 0.132 0.000 0.282 31 V C -0.244 176.051 176.094 0.335 0.000 1.031 31 V CA -1.497 60.913 62.300 0.183 0.000 0.881 31 V CB 0.310 32.127 31.823 -0.010 0.000 0.982 31 V HN 0.953 9.171 8.190 0.263 0.130 0.451 32 R N 5.848 126.492 120.500 0.240 0.000 2.112 32 R HA -0.109 4.393 4.340 0.271 0.000 0.216 32 R C 1.768 178.113 176.300 0.075 0.000 1.080 32 R CA 2.520 58.741 56.100 0.201 0.000 0.996 32 R CB 0.254 30.656 30.300 0.169 0.000 0.902 32 R HN 0.527 8.900 8.270 0.171 0.000 0.449 33 T N -3.027 111.556 114.554 0.048 0.000 2.803 33 T HA -0.270 4.104 4.350 0.041 0.000 0.269 33 T C 0.923 175.621 174.700 -0.004 0.000 1.052 33 T CA 2.516 64.634 62.100 0.030 0.000 1.136 33 T CB -0.289 68.616 68.868 0.062 0.000 0.864 33 T HN 0.068 8.342 8.240 0.057 0.000 0.467 34 T N -2.494 112.018 114.554 -0.071 0.000 2.999 34 T HA 0.113 4.448 4.350 -0.025 0.000 0.247 34 T C 0.169 174.843 174.700 -0.043 0.000 1.012 34 T CA -0.232 61.822 62.100 -0.078 0.000 1.048 34 T CB 1.933 70.667 68.868 -0.223 0.000 1.020 34 T HN -0.462 7.705 8.240 -0.082 0.025 0.478 35 G N 1.864 110.666 108.800 0.004 0.000 2.165 35 G HA2 -0.252 3.691 3.960 -0.158 0.000 0.226 35 G HA3 -0.252 3.595 3.960 -0.187 0.000 0.226 35 G C -1.680 173.304 174.900 0.139 0.000 1.035 35 G CA 0.153 45.212 45.100 -0.067 0.000 0.744 35 G HN 0.129 8.337 8.290 0.052 0.114 0.501 36 I N -5.623 115.129 120.570 0.303 0.000 3.237 36 I HA 1.090 5.557 4.170 0.231 -0.159 0.308 36 I C -2.148 174.178 176.117 0.349 0.000 1.093 36 I CA -2.901 58.540 61.300 0.235 0.000 1.001 36 I CB 3.071 41.062 38.000 -0.015 0.000 1.245 36 I HN -0.748 7.604 8.210 0.237 0.000 0.485 40 P HA -0.204 4.266 4.420 -0.107 -0.114 0.216 40 P C 0.189 177.474 177.300 -0.026 0.000 1.154 40 P CA 2.042 65.119 63.100 -0.040 0.000 0.865 40 P CB 0.546 32.208 31.700 -0.062 0.000 0.789 41 S N -1.452 114.264 115.700 0.026 0.000 2.272 41 S HA -0.135 4.309 4.470 -0.045 0.000 0.161 41 S C 0.214 174.844 174.600 0.050 0.000 1.293 41 S CA 1.683 59.890 58.200 0.011 0.000 2.027 41 S CB 0.930 64.118 63.200 -0.020 0.000 0.565 41 S HN -0.590 7.728 8.310 0.026 0.008 0.364 42 C N -1.532 117.754 119.300 -0.024 0.000 0.168 42 C HA -0.211 4.202 4.460 -0.077 0.000 0.017 42 C C -1.703 173.143 174.990 -0.241 0.000 0.171 42 C CA 1.649 60.608 59.018 -0.099 0.000 0.499 42 C CB 0.193 27.895 27.740 -0.062 0.000 3.212 42 C HN 0.091 8.310 8.230 -0.018 0.000 1.118 43 R N 0.890 121.241 120.500 -0.249 0.000 2.455 43 R HA 0.061 4.119 4.340 -0.470 0.000 0.256 43 R C -1.998 174.167 176.300 -0.226 0.000 0.804 43 R CA -0.483 55.432 56.100 -0.309 0.000 0.986 43 R CB -1.077 29.079 30.300 -0.240 0.000 1.350 43 R HN 0.248 8.410 8.270 -0.180 0.000 0.632 44 A N 1.591 124.304 122.820 -0.179 0.000 2.331 44 A HA 0.244 4.509 4.320 -0.091 0.000 0.283 44 A C -0.241 177.299 177.584 -0.074 0.000 1.142 44 A CA -0.601 51.377 52.037 -0.097 0.000 0.812 44 A CB 1.111 20.085 19.000 -0.043 0.000 1.074 44 A HN -0.166 7.866 8.150 -0.195 0.000 0.497 45 R N 1.732 122.202 120.500 -0.050 0.000 2.387 45 R HA -0.089 4.243 4.340 -0.014 0.000 0.321 45 R C -0.671 175.662 176.300 0.056 0.000 1.174 45 R CA 0.615 56.708 56.100 -0.012 0.000 1.002 45 R CB -0.981 29.304 30.300 -0.025 0.000 1.028 45 R HN 0.286 8.521 8.270 -0.059 0.000 0.482 46 H N 5.450 124.517 119.070 -0.005 0.000 3.411 46 H HA 0.011 4.581 4.556 0.023 0.000 0.232 46 H C -2.324 173.036 175.328 0.054 0.000 1.322 46 H CA 0.122 56.182 56.048 0.020 0.000 1.077 46 H CB 0.946 30.714 29.762 0.010 0.000 2.741 46 H HN 0.413 8.772 8.280 0.131 0.000 0.596 47 A N -1.184 121.762 122.820 0.211 0.000 2.246 47 A HA 0.094 4.507 4.320 0.155 0.000 0.302 47 A C -1.852 175.853 177.584 0.203 0.000 0.999 47 A CA -0.028 52.112 52.037 0.172 0.000 0.998 47 A CB 1.057 20.141 19.000 0.140 0.000 1.183 47 A HN -0.498 7.765 8.150 0.189 0.000 0.351 48 L N 2.162 123.481 121.223 0.160 0.000 2.461 48 L HA -0.108 4.354 4.340 0.203 0.000 0.259 48 L C 0.612 177.560 176.870 0.131 0.000 1.248 48 L CA 0.395 55.330 54.840 0.158 0.000 0.823 48 L CB 0.462 42.580 42.059 0.098 0.000 1.111 48 L HN 0.073 8.383 8.230 0.133 0.000 0.516 49 R N -0.906 119.635 120.500 0.069 0.000 2.200 49 R HA -0.264 3.783 4.340 -0.488 0.000 0.234 49 R C 0.697 176.889 176.300 -0.179 0.000 1.127 49 R CA 2.414 58.389 56.100 -0.208 0.000 0.989 49 R CB 0.165 30.326 30.300 -0.232 0.000 0.869 49 R HN 0.294 8.633 8.270 0.115 0.000 0.459 50 E N -5.173 114.992 120.200 -0.058 0.000 2.389 50 E HA -0.039 4.275 4.350 -0.060 0.000 0.199 50 E C -0.410 176.191 176.600 0.000 0.000 0.978 50 E CA 1.207 57.585 56.400 -0.036 0.000 0.912 50 E CB 0.367 30.059 29.700 -0.015 0.000 0.907 50 E HN -0.121 8.191 8.360 -0.013 0.040 0.494 51 N N -0.777 117.941 118.700 0.029 0.000 2.378 51 N HA 0.065 4.838 4.740 0.054 0.000 0.243 51 N C -1.531 174.020 175.510 0.069 0.000 1.137 51 N CA 0.326 53.411 53.050 0.057 0.000 0.862 51 N CB 0.495 39.027 38.487 0.076 0.000 1.116 51 N HN -0.263 8.024 8.380 0.037 0.115 0.499 52 V N -0.550 119.384 119.914 0.034 0.000 2.588 52 V HA 0.200 4.363 4.120 0.073 0.000 0.304 52 V C -1.455 174.602 176.094 -0.062 0.000 1.042 52 V CA -2.057 60.259 62.300 0.027 0.000 0.877 52 V CB 2.658 34.534 31.823 0.088 0.000 0.996 52 V HN -0.746 7.339 8.190 -0.002 0.104 0.425 53 S N 7.123 122.786 115.700 -0.062 0.000 2.681 53 S HA 0.204 4.642 4.470 -0.052 0.000 0.299 53 S C -0.954 173.499 174.600 -0.244 0.000 1.113 53 S CA -1.227 56.919 58.200 -0.091 0.000 1.013 53 S CB 1.754 64.938 63.200 -0.026 0.000 1.076 53 S HN 0.679 8.991 8.310 0.002 0.000 0.534 54 F N 0.158 120.045 119.950 -0.105 0.000 2.579 54 F HA 0.371 4.958 4.527 -0.091 -0.115 0.324 54 F C -0.864 174.749 175.800 -0.312 0.000 1.058 54 F CA -0.756 57.147 58.000 -0.162 0.000 0.944 54 F CB 4.011 42.874 39.000 -0.229 0.000 1.245 54 F HN -0.098 8.188 8.300 -0.024 0.000 0.477 55 Y N -1.912 118.429 120.300 0.069 0.000 2.624 55 Y HA 0.046 4.583 4.550 -0.022 0.000 0.334 55 Y C -0.659 175.251 175.900 0.017 0.000 1.155 55 Y CA -0.247 57.841 58.100 -0.019 0.000 1.046 55 Y CB 4.270 42.657 38.460 -0.122 0.000 1.316 55 Y HN -0.301 8.126 8.280 0.244 0.000 0.457 56 A N -0.278 122.648 122.820 0.176 0.000 1.911 56 A HA -0.016 4.378 4.320 0.123 0.000 0.212 56 A C -0.787 176.847 177.584 0.083 0.000 1.189 56 A CA 1.462 53.565 52.037 0.110 0.000 0.639 56 A CB 0.653 19.692 19.000 0.064 0.000 0.839 56 A HN 0.162 8.437 8.150 0.207 0.000 0.449 57 N N -4.238 114.495 118.700 0.056 0.000 2.831 57 N HA 0.026 4.774 4.740 0.014 0.000 0.276 57 N C -0.751 174.674 175.510 -0.141 0.000 1.416 57 N CA -0.895 52.149 53.050 -0.011 0.000 0.799 57 N CB 2.967 41.445 38.487 -0.016 0.000 1.554 57 N HN -0.878 7.556 8.380 0.089 0.000 0.541 58 A N -0.330 122.390 122.820 -0.166 0.000 1.970 58 A HA -0.064 3.778 4.320 -0.797 0.000 0.216 58 A C 1.527 178.739 177.584 -0.619 0.000 1.170 58 A CA 3.105 54.870 52.037 -0.452 0.000 0.645 58 A CB -0.106 18.916 19.000 0.037 0.000 0.816 58 A HN 0.133 8.417 8.150 -0.060 -0.170 0.447 59 S N -1.053 114.479 115.700 -0.279 0.000 2.368 59 S HA -0.405 3.951 4.470 -0.191 0.000 0.225 59 S C 1.831 176.283 174.600 -0.246 0.000 1.030 59 S CA 4.003 62.079 58.200 -0.206 0.000 0.999 59 S CB -0.651 62.495 63.200 -0.089 0.000 0.844 59 S HN 0.361 8.571 8.310 -0.167 0.000 0.459 60 E N 1.501 121.567 120.200 -0.223 0.000 2.031 60 E HA -0.222 4.098 4.350 -0.051 0.000 0.193 60 E C 1.896 178.223 176.600 -0.455 0.000 0.994 60 E CA 2.492 58.813 56.400 -0.133 0.000 0.800 60 E CB -0.769 28.997 29.700 0.110 0.000 0.752 60 E HN 0.140 8.388 8.360 -0.187 0.000 0.447 61 A N -1.287 120.861 122.820 -1.119 0.000 1.898 61 A HA -0.186 2.398 4.320 -2.894 0.000 0.216 61 A C 1.993 179.060 177.584 -0.862 0.000 1.181 61 A CA 2.661 53.571 52.037 -1.878 0.000 0.620 61 A CB -0.340 17.539 19.000 -1.869 0.000 0.819 61 A HN -0.761 6.866 8.150 -0.871 0.000 0.442 62 L N -1.113 119.549 121.223 -0.934 0.000 2.017 62 L HA -0.224 4.324 4.340 0.000 -0.208 0.208 62 L C 2.296 179.115 176.870 -0.085 0.000 1.073 62 L CA 2.729 57.353 54.840 -0.360 0.000 0.745 62 L CB 0.278 42.158 42.059 -0.297 0.000 0.894 62 L HN 0.320 7.710 8.230 -1.202 0.119 0.432 63 A N -0.417 122.321 122.820 -0.136 0.000 2.070 63 A HA -0.214 4.100 4.320 -0.010 0.000 0.220 63 A C 0.565 178.165 177.584 0.026 0.000 1.159 63 A CA 2.538 54.554 52.037 -0.035 0.000 0.656 63 A CB -0.654 18.323 19.000 -0.037 0.000 0.800 63 A HN 0.079 7.969 8.150 -0.239 0.117 0.453 64 A N -3.579 119.273 122.820 0.054 0.000 2.327 64 A HA 0.063 4.472 4.320 0.150 0.000 0.228 64 A C 0.116 177.853 177.584 0.255 0.000 1.275 64 A CA -0.869 51.286 52.037 0.197 0.000 0.875 64 A CB -0.511 18.675 19.000 0.309 0.000 0.925 64 A HN -0.759 7.196 8.150 -0.058 0.161 0.493 65 G N -1.173 107.711 108.800 0.140 0.000 2.546 65 G HA2 -0.283 3.673 3.960 -0.005 0.000 0.285 65 G HA3 -0.283 3.610 3.960 -0.111 0.000 0.285 65 G C -1.161 173.607 174.900 -0.220 0.000 1.105 65 G CA 0.029 45.113 45.100 -0.026 0.000 1.189 65 G HN -0.406 7.760 8.290 0.110 0.190 0.534 66 F N -0.851 119.151 119.950 0.087 0.000 2.596 66 F HA 0.119 4.926 4.527 0.117 -0.209 0.311 66 F C -0.905 175.082 175.800 0.310 0.000 1.116 66 F CA -0.703 57.411 58.000 0.190 0.000 0.957 66 F CB 4.088 43.228 39.000 0.233 0.000 1.250 66 F HN -0.783 7.677 8.300 0.267 0.000 0.444 67 R N 2.432 123.079 120.500 0.245 0.000 2.539 67 R HA 0.372 4.766 4.340 0.089 0.000 0.275 67 R C -2.312 173.723 176.300 -0.442 0.000 1.077 67 R CA -1.858 54.253 56.100 0.019 0.000 1.097 67 R CB 1.270 31.550 30.300 -0.034 0.000 1.018 67 R HN 0.897 9.158 8.270 0.175 0.114 0.483 68 P HA 0.332 3.153 4.420 -2.901 -0.142 0.277 68 P C -1.241 175.703 177.300 -0.593 0.000 1.240 68 P CA -0.567 61.786 63.100 -1.246 0.000 0.798 68 P CB 0.973 32.355 31.700 -0.529 0.000 0.979 69 C N 3.272 122.266 119.300 -0.510 0.000 2.407 69 C HA 0.249 4.606 4.460 -0.172 0.000 0.328 69 C C -1.049 173.871 174.990 -0.117 0.000 1.137 69 C CA -1.269 57.619 59.018 -0.217 0.000 1.390 69 C CB 1.067 28.721 27.740 -0.143 0.000 1.989 69 C HN 0.192 8.016 8.230 -0.677 0.000 0.432 70 K N 7.635 127.989 120.400 -0.077 0.000 2.868 70 K HA -0.003 4.305 4.320 -0.020 0.000 0.304 70 K C 0.199 176.787 176.600 -0.020 0.000 1.007 70 K CA 0.655 56.922 56.287 -0.033 0.000 1.123 70 K CB 0.861 33.346 32.500 -0.025 0.000 1.408 70 K HN 0.105 8.305 8.250 -0.083 0.000 0.522 71 R N -6.116 114.379 120.500 -0.009 0.000 3.989 71 R HA -0.142 4.198 4.340 0.001 0.000 0.377 71 R C -0.741 175.555 176.300 -0.006 0.000 1.158 71 R CA 1.063 57.160 56.100 -0.005 0.000 1.035 71 R CB -1.864 28.432 30.300 -0.007 0.000 1.557 71 R HN 0.453 8.720 8.270 -0.005 0.000 0.551 72 C N -6.949 112.350 119.300 -0.002 0.000 3.101 72 C HA 0.233 4.685 4.460 -0.012 0.000 0.253 72 C C -1.569 173.427 174.990 0.009 0.000 1.754 72 C CA -2.548 56.469 59.018 -0.002 0.000 1.756 72 C CB -0.872 26.868 27.740 0.001 0.000 3.227 72 C HN 0.048 8.212 8.230 0.002 0.067 0.483 73 Q N -1.609 118.197 119.800 0.010 0.000 2.588 73 Q HA -0.277 4.071 4.340 0.014 0.000 0.234 73 Q C -2.323 173.693 176.000 0.025 0.000 1.382 73 Q CA 0.094 55.906 55.803 0.014 0.000 0.700 73 Q CB -1.629 27.113 28.738 0.007 0.000 0.808 73 Q HN 0.264 8.539 8.270 0.007 0.000 0.310 74 P HA -0.021 4.437 4.420 0.063 0.000 0.307 74 P C -0.288 177.035 177.300 0.038 0.000 1.306 74 P CA -0.674 62.454 63.100 0.047 0.000 0.742 74 P CB 0.704 32.433 31.700 0.049 0.000 1.349 75 E N -2.755 117.471 120.200 0.044 0.000 2.170 75 E HA -0.200 4.165 4.350 0.026 0.000 0.191 75 E C -0.208 176.408 176.600 0.026 0.000 0.981 75 E CA 1.723 58.142 56.400 0.032 0.000 0.830 75 E CB 0.101 29.822 29.700 0.034 0.000 0.775 75 E HN 0.172 8.567 8.360 0.058 0.000 0.470 76 K N -1.102 119.316 120.400 0.029 0.000 2.731 76 K HA 0.128 4.460 4.320 0.021 0.000 0.257 76 K C -1.099 175.516 176.600 0.025 0.000 1.032 76 K CA -0.627 55.675 56.287 0.024 0.000 0.983 76 K CB 0.427 32.941 32.500 0.023 0.000 1.248 76 K HN -0.398 7.873 8.250 0.036 0.000 0.484 77 A N 5.062 127.895 122.820 0.021 0.000 1.865 77 A HA -0.021 4.311 4.320 0.021 0.000 0.216 77 A C 0.403 177.997 177.584 0.017 0.000 1.315 77 A CA 1.059 53.107 52.037 0.019 0.000 0.605 77 A CB 0.039 19.048 19.000 0.015 0.000 0.984 77 A HN 0.387 8.549 8.150 0.019 0.000 0.470 78 N N -0.496 118.214 118.700 0.015 0.000 2.419 78 N HA 0.114 4.864 4.740 0.015 0.000 0.277 78 N C -0.611 174.911 175.510 0.020 0.000 1.006 78 N CA -0.564 52.495 53.050 0.016 0.000 0.923 78 N CB 0.932 39.426 38.487 0.012 0.000 1.140 78 N HN -0.008 8.381 8.380 0.014 0.000 0.488 79 A N 3.542 126.375 122.820 0.022 0.000 1.897 79 A HA -0.110 4.222 4.320 0.021 0.000 0.215 79 A C 0.564 178.166 177.584 0.031 0.000 1.181 79 A CA 1.594 53.645 52.037 0.024 0.000 0.620 79 A CB 0.300 19.313 19.000 0.022 0.000 0.821 79 A HN 0.386 8.549 8.150 0.021 0.000 0.443 80 Q N -0.566 119.258 119.800 0.039 0.000 2.616 80 Q HA 0.171 4.548 4.340 0.061 0.000 0.250 80 Q C -1.790 174.261 176.000 0.085 0.000 0.991 80 Q CA -0.164 55.676 55.803 0.062 0.000 0.707 80 Q CB 0.346 29.120 28.738 0.060 0.000 1.247 80 Q HN -0.172 8.119 8.270 0.035 0.000 0.491 81 Q N 2.200 122.053 119.800 0.088 0.000 2.263 81 Q HA 0.206 4.576 4.340 0.050 0.000 0.262 81 Q C -1.252 174.801 176.000 0.088 0.000 0.984 81 Q CA 0.331 56.168 55.803 0.056 0.000 0.813 81 Q CB 2.007 30.746 28.738 0.000 0.000 1.299 81 Q HN 0.227 8.543 8.270 0.078 0.000 0.428 82 H N 1.071 120.156 119.070 0.024 0.000 2.594 82 H HA 0.207 4.772 4.556 0.015 0.000 0.274 82 H C 0.623 175.978 175.328 0.045 0.000 0.982 82 H CA 0.061 56.125 56.048 0.026 0.000 1.228 82 H CB 1.063 30.840 29.762 0.025 0.000 1.447 82 H HN 0.235 8.338 8.280 -0.296 0.000 0.485 83 R N 1.085 121.308 120.500 -0.461 0.000 2.066 83 R HA -0.307 4.006 4.340 -0.045 0.000 0.232 83 R C 1.484 177.753 176.300 -0.052 0.000 1.131 83 R CA 3.532 59.514 56.100 -0.197 0.000 0.955 83 R CB -0.048 30.096 30.300 -0.259 0.000 0.851 83 R HN -0.009 7.640 8.270 -1.036 0.000 0.432 84 L N -2.087 119.091 121.223 -0.075 0.000 2.217 84 L HA -0.169 4.169 4.340 -0.003 0.000 0.211 84 L C 0.828 177.710 176.870 0.021 0.000 1.107 84 L CA 2.518 57.347 54.840 -0.018 0.000 0.783 84 L CB -0.146 41.895 42.059 -0.031 0.000 0.919 84 L HN -0.571 7.789 8.230 -0.141 -0.214 0.442 85 D N -1.717 118.694 120.400 0.019 0.000 2.183 85 D HA -0.294 4.364 4.640 0.031 0.000 0.203 85 D C 2.041 178.382 176.300 0.067 0.000 0.969 85 D CA 3.417 57.437 54.000 0.033 0.000 0.842 85 D CB -0.250 40.562 40.800 0.019 0.000 0.957 85 D HN 0.106 8.364 8.370 -0.004 0.110 0.484 86 K N -0.145 120.309 120.400 0.089 0.000 1.984 86 K HA -0.258 4.138 4.320 0.127 0.000 0.209 86 K C 2.211 178.926 176.600 0.191 0.000 1.046 86 K CA 3.031 59.397 56.287 0.133 0.000 0.934 86 K CB -0.159 32.418 32.500 0.129 0.000 0.717 86 K HN -0.668 7.510 8.250 0.071 0.114 0.438 87 I N -4.233 116.466 120.570 0.215 0.000 2.264 87 I HA -0.439 3.987 4.170 0.428 0.000 0.248 87 I C 1.699 178.018 176.117 0.337 0.000 1.111 87 I CA 3.515 65.035 61.300 0.367 0.000 1.382 87 I CB -0.884 37.331 38.000 0.358 0.000 1.060 87 I HN -0.604 7.708 8.210 0.171 0.000 0.418 88 T N 1.839 116.508 114.554 0.192 0.000 2.746 88 T HA -0.406 4.016 4.350 0.120 0.000 0.267 88 T C 1.779 176.588 174.700 0.181 0.000 1.039 88 T CA 5.778 67.965 62.100 0.145 0.000 1.142 88 T CB -0.631 68.292 68.868 0.091 0.000 0.866 88 T HN -0.324 7.992 8.240 0.149 0.014 0.444 89 H N 1.365 120.474 119.070 0.065 0.000 2.423 89 H HA -0.192 4.376 4.556 0.021 0.000 0.297 89 H C 1.338 176.684 175.328 0.030 0.000 1.075 89 H CA 2.423 58.493 56.048 0.037 0.000 1.342 89 H CB 0.298 30.079 29.762 0.032 0.000 1.395 89 H HN -0.710 7.630 8.280 0.267 0.100 0.530 90 A N -0.892 121.996 122.820 0.113 0.000 1.872 90 A HA -0.212 4.071 4.320 -0.060 0.000 0.214 90 A C 1.326 178.891 177.584 -0.033 0.000 1.187 90 A CA 3.102 55.140 52.037 0.002 0.000 0.614 90 A CB -0.894 18.103 19.000 -0.005 0.000 0.826 90 A HN -0.027 8.120 8.150 0.202 0.124 0.442 91 C N -1.999 117.363 119.300 0.103 0.000 2.413 91 C HA -0.396 4.084 4.460 0.035 0.000 0.276 91 C C 1.968 176.916 174.990 -0.071 0.000 1.248 91 C CA 3.566 62.626 59.018 0.070 0.000 1.742 91 C CB 0.024 27.858 27.740 0.158 0.000 2.017 91 C HN 0.116 8.490 8.230 0.240 0.000 0.481 92 R N -2.428 118.034 120.500 -0.063 0.000 2.148 92 R HA -0.158 4.298 4.340 -0.116 -0.185 0.223 92 R C 2.169 178.385 176.300 -0.140 0.000 1.088 92 R CA 2.759 58.797 56.100 -0.103 0.000 0.985 92 R CB 0.160 30.417 30.300 -0.071 0.000 0.880 92 R HN -0.597 7.664 8.270 -0.015 0.000 0.451 93 L N 0.148 121.274 121.223 -0.162 0.000 2.056 93 L HA -0.227 3.997 4.340 -0.193 0.000 0.207 93 L C 0.843 177.629 176.870 -0.140 0.000 1.078 93 L CA 3.038 57.772 54.840 -0.176 0.000 0.749 93 L CB 0.554 42.500 42.059 -0.188 0.000 0.901 93 L HN -0.537 7.461 8.230 -0.145 0.145 0.433 94 L N -9.196 111.945 121.223 -0.136 0.000 3.034 94 L HA 0.318 4.588 4.340 -0.117 0.000 0.245 94 L C -0.716 176.062 176.870 -0.153 0.000 1.295 94 L CA -1.586 53.178 54.840 -0.128 0.000 1.068 94 L CB -1.259 40.730 42.059 -0.117 0.000 1.426 94 L HN -0.539 7.609 8.230 -0.136 0.000 0.531 95 E N 1.039 121.138 120.200 -0.167 0.000 2.282 95 E HA 0.091 4.291 4.350 -0.250 0.000 0.247 95 E C -0.913 175.557 176.600 -0.218 0.000 1.113 95 E CA -0.253 56.021 56.400 -0.210 0.000 1.095 95 E CB -1.526 28.060 29.700 -0.191 0.000 1.328 95 E HN -0.529 7.654 8.360 -0.152 0.086 0.463 96 Q N -0.003 119.654 119.800 -0.238 0.000 2.882 96 Q HA 0.283 4.493 4.340 -0.217 0.000 0.315 96 Q C -0.330 175.494 176.000 -0.293 0.000 1.004 96 Q CA -0.991 54.678 55.803 -0.223 0.000 0.777 96 Q CB 0.668 29.316 28.738 -0.150 0.000 1.506 96 Q HN -0.768 7.314 8.270 -0.239 0.044 0.489 97 E N -1.046 119.015 120.200 -0.231 0.000 2.170 97 E HA -0.047 4.076 4.350 -0.378 0.000 0.191 97 E C 0.111 176.633 176.600 -0.129 0.000 0.981 97 E CA 0.540 56.802 56.400 -0.230 0.000 0.830 97 E CB 0.428 30.040 29.700 -0.147 0.000 0.775 97 E HN 0.493 8.747 8.360 -0.177 0.000 0.470 98 T N 1.111 115.610 114.554 -0.091 0.000 2.884 98 T HA 0.124 4.464 4.350 -0.018 0.000 0.298 98 T C -1.961 172.721 174.700 -0.029 0.000 0.998 98 T CA -2.065 60.010 62.100 -0.042 0.000 1.124 98 T CB 0.264 69.108 68.868 -0.039 0.000 0.931 98 T HN -0.497 7.681 8.240 -0.104 0.000 0.531 99 P HA -0.072 4.380 4.420 0.054 0.000 0.269 99 P C -1.414 175.890 177.300 0.006 0.000 1.252 99 P CA -0.181 62.939 63.100 0.034 0.000 0.780 99 P CB 0.026 31.760 31.700 0.057 0.000 0.829 100 V N 5.908 125.818 119.914 -0.008 0.000 2.904 100 V HA 0.040 4.145 4.120 -0.026 0.000 0.305 100 V C 0.375 176.460 176.094 -0.016 0.000 1.067 100 V CA -1.008 61.278 62.300 -0.024 0.000 1.044 100 V CB 0.638 32.431 31.823 -0.049 0.000 1.050 100 V HN -0.024 8.163 8.190 -0.005 0.000 0.475 101 T N 0.192 114.732 114.554 -0.023 0.000 2.913 101 T HA 0.091 4.433 4.350 -0.012 0.000 0.287 101 T C 0.693 175.374 174.700 -0.032 0.000 1.008 101 T CA -0.754 61.333 62.100 -0.021 0.000 1.067 101 T CB 1.608 70.464 68.868 -0.021 0.000 0.996 101 T HN -0.216 8.007 8.240 -0.028 0.000 0.513 102 L N 1.941 123.146 121.223 -0.030 0.000 2.023 102 L HA -0.285 4.023 4.340 -0.052 0.000 0.205 102 L C 1.873 178.718 176.870 -0.042 0.000 1.073 102 L CA 3.549 58.365 54.840 -0.040 0.000 0.745 102 L CB -0.061 41.978 42.059 -0.034 0.000 0.900 102 L HN 0.438 8.654 8.230 -0.023 0.000 0.435 103 E N -1.486 118.693 120.200 -0.035 0.000 2.209 103 E HA -0.397 3.938 4.350 -0.024 0.000 0.196 103 E C 1.963 178.548 176.600 -0.024 0.000 0.993 103 E CA 2.637 59.021 56.400 -0.027 0.000 0.819 103 E CB -1.047 28.640 29.700 -0.022 0.000 0.745 103 E HN 0.463 8.802 8.360 -0.035 0.000 0.477 104 A N -0.062 122.740 122.820 -0.030 0.000 1.908 104 A HA -0.203 4.102 4.320 -0.025 0.000 0.218 104 A C 2.061 179.623 177.584 -0.036 0.000 1.181 104 A CA 2.836 54.855 52.037 -0.031 0.000 0.627 104 A CB -1.074 17.904 19.000 -0.035 0.000 0.818 104 A HN 0.270 8.282 8.150 -0.031 0.120 0.445 105 L N -2.355 118.840 121.223 -0.048 0.000 2.141 105 L HA -0.191 4.116 4.340 -0.055 0.000 0.209 105 L C 2.435 179.288 176.870 -0.028 0.000 1.094 105 L CA 2.082 56.890 54.840 -0.053 0.000 0.763 105 L CB -1.322 40.684 42.059 -0.088 0.000 0.908 105 L HN -0.538 7.658 8.230 -0.053 0.003 0.437 106 A N -0.968 121.840 122.820 -0.020 0.000 1.969 106 A HA -0.350 3.975 4.320 0.008 0.000 0.218 106 A C 1.657 179.240 177.584 -0.001 0.000 1.169 106 A CA 2.965 55.002 52.037 -0.001 0.000 0.635 106 A CB -0.779 18.225 19.000 0.007 0.000 0.810 106 A HN -0.538 7.463 8.150 -0.027 0.133 0.445 107 D N -1.068 119.327 120.400 -0.008 0.000 2.097 107 D HA -0.296 4.343 4.640 -0.003 0.000 0.195 107 D C 2.161 178.459 176.300 -0.004 0.000 0.989 107 D CA 3.227 57.223 54.000 -0.006 0.000 0.827 107 D CB -0.058 40.736 40.800 -0.011 0.000 0.966 107 D HN -0.008 8.210 8.370 -0.014 0.143 0.456 108 Q N -1.605 118.191 119.800 -0.006 0.000 2.167 108 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 108 Q C 2.070 178.078 176.000 0.014 0.000 0.970 108 Q CA 2.278 58.082 55.803 0.003 0.000 0.855 108 Q CB 0.475 29.211 28.738 -0.002 0.000 0.911 108 Q HN -0.686 7.576 8.270 -0.012 0.000 0.438 109 V N -3.404 116.517 119.914 0.011 0.000 3.129 109 V HA -0.150 3.985 4.120 0.024 0.000 0.259 109 V C 0.050 176.139 176.094 -0.010 0.000 1.116 109 V CA 1.071 63.378 62.300 0.011 0.000 1.127 109 V CB 0.348 32.181 31.823 0.016 0.000 0.742 109 V HN -0.551 7.542 8.190 0.005 0.099 0.474 110 A N -2.463 120.353 122.820 -0.007 0.000 2.914 110 A HA -0.380 3.937 4.320 -0.004 0.000 0.280 110 A C -1.148 176.422 177.584 -0.024 0.000 1.447 110 A CA 1.252 53.282 52.037 -0.012 0.000 0.759 110 A CB -1.965 17.027 19.000 -0.013 0.000 1.034 110 A HN -0.096 7.820 8.150 -0.002 0.233 0.529 111 M N -3.628 115.964 119.600 -0.013 0.000 2.779 111 M HA 0.287 4.760 4.480 -0.011 0.000 0.277 111 M C -1.356 174.978 176.300 0.058 0.000 1.284 111 M CA -0.942 54.356 55.300 -0.004 0.000 0.801 111 M CB 3.759 36.315 32.600 -0.073 0.000 1.712 111 M HN -0.468 7.822 8.290 -0.001 0.000 0.453 112 S N -0.565 115.210 115.700 0.125 0.000 2.672 112 S HA 0.493 5.017 4.470 0.091 0.000 0.276 112 S C -0.854 173.835 174.600 0.147 0.000 1.207 112 S CA -1.974 56.311 58.200 0.142 0.000 1.002 112 S CB 0.247 63.569 63.200 0.203 0.000 0.998 112 S HN 0.417 8.825 8.310 0.164 0.000 0.542 113 P HA -0.060 4.356 4.420 -0.007 0.000 0.223 113 P C 1.155 178.431 177.300 -0.040 0.000 1.144 113 P CA 1.970 65.047 63.100 -0.037 0.000 0.783 113 P CB 0.021 31.617 31.700 -0.173 0.000 0.771 114 F N -2.934 117.045 119.950 0.049 0.000 2.206 114 F HA -0.234 4.314 4.527 0.035 0.000 0.298 114 F C 1.929 177.787 175.800 0.098 0.000 1.090 114 F CA 4.249 62.281 58.000 0.054 0.000 1.323 114 F CB -0.243 38.773 39.000 0.027 0.000 1.028 114 F HN -0.053 8.346 8.300 0.270 0.064 0.492 115 H N 0.742 119.966 119.070 0.257 0.000 2.326 115 H HA -0.286 4.384 4.556 0.189 0.000 0.301 115 H C 2.169 177.600 175.328 0.172 0.000 1.081 115 H CA 4.517 60.676 56.048 0.185 0.000 1.334 115 H CB 0.259 30.102 29.762 0.135 0.000 1.385 115 H HN -0.542 7.989 8.280 0.418 0.000 0.504 116 L N -1.440 119.954 121.223 0.285 0.000 2.017 116 L HA -0.463 3.999 4.340 0.204 0.000 0.208 116 L C 1.038 178.049 176.870 0.235 0.000 1.073 116 L CA 3.788 58.747 54.840 0.198 0.000 0.745 116 L CB -0.149 41.963 42.059 0.088 0.000 0.894 116 L HN -0.607 7.783 8.230 0.267 0.000 0.432 117 H N -0.644 118.481 119.070 0.093 0.000 2.290 117 H HA -0.426 4.201 4.556 0.118 0.000 0.298 117 H C 2.384 177.807 175.328 0.158 0.000 1.087 117 H CA 4.149 60.258 56.048 0.103 0.000 1.291 117 H CB 0.360 30.130 29.762 0.014 0.000 1.369 117 H HN -0.532 7.926 8.280 0.296 0.000 0.492 118 R N -1.128 119.524 120.500 0.253 0.000 2.083 118 R HA -0.384 4.043 4.340 0.146 0.000 0.237 118 R C 2.599 178.984 176.300 0.141 0.000 1.137 118 R CA 3.579 59.775 56.100 0.161 0.000 0.951 118 R CB -0.190 30.173 30.300 0.105 0.000 0.851 118 R HN -0.271 8.171 8.270 0.287 0.000 0.434 119 L N -0.669 120.665 121.223 0.184 0.000 2.046 119 L HA -0.330 4.089 4.340 0.132 0.000 0.208 119 L C 2.143 179.148 176.870 0.225 0.000 1.077 119 L CA 3.652 58.607 54.840 0.193 0.000 0.747 119 L CB -0.161 42.045 42.059 0.244 0.000 0.896 119 L HN 0.111 8.466 8.230 0.208 0.000 0.432 120 F N -0.823 119.164 119.950 0.062 0.000 2.206 120 F HA -0.319 4.254 4.527 0.077 0.000 0.298 120 F C 2.427 178.239 175.800 0.021 0.000 1.090 120 F CA 2.783 60.816 58.000 0.054 0.000 1.323 120 F CB 0.128 39.159 39.000 0.052 0.000 1.028 120 F HN 0.266 8.804 8.300 0.398 0.000 0.492 121 K N -1.012 119.459 120.400 0.119 0.000 2.167 121 K HA -0.199 4.176 4.320 -0.016 -0.065 0.203 121 K C 2.610 179.211 176.600 0.001 0.000 1.052 121 K CA 2.942 59.241 56.287 0.019 0.000 0.956 121 K CB -0.047 32.459 32.500 0.010 0.000 0.735 121 K HN 0.526 8.685 8.250 0.162 0.188 0.451 122 A N -2.404 120.430 122.820 0.024 0.000 2.067 122 A HA -0.063 4.257 4.320 0.001 0.000 0.217 122 A C 1.092 178.663 177.584 -0.020 0.000 1.156 122 A CA 2.387 54.428 52.037 0.007 0.000 0.683 122 A CB -0.495 18.518 19.000 0.022 0.000 0.808 122 A HN 0.304 8.297 8.150 0.061 0.193 0.455 123 T N -1.549 112.981 114.554 -0.039 0.000 3.082 123 T HA -0.000 4.318 4.350 -0.053 0.000 0.235 123 T C 1.512 176.147 174.700 -0.108 0.000 0.991 123 T CA 2.190 64.247 62.100 -0.072 0.000 1.220 123 T CB 0.891 69.709 68.868 -0.083 0.000 0.909 123 T HN -0.563 7.529 8.240 -0.027 0.132 0.424 124 T N 0.836 115.282 114.554 -0.181 0.000 2.939 124 T HA -0.064 4.206 4.350 -0.133 0.000 0.254 124 T C 0.846 175.452 174.700 -0.157 0.000 1.041 124 T CA 1.190 63.181 62.100 -0.182 0.000 1.142 124 T CB 0.794 69.507 68.868 -0.259 0.000 0.874 124 T HN -0.258 7.751 8.240 -0.234 0.091 0.452 125 G N 1.769 110.494 108.800 -0.124 0.000 2.248 125 G HA2 -0.400 3.604 3.960 -0.066 0.000 0.252 125 G HA3 -0.400 3.500 3.960 -0.100 0.000 0.252 125 G C -1.641 173.180 174.900 -0.132 0.000 1.085 125 G CA 0.154 45.193 45.100 -0.101 0.000 0.845 125 G HN -0.150 7.909 8.290 -0.112 0.164 0.494 126 M N -2.690 116.838 119.600 -0.121 0.000 2.683 126 M HA 0.132 4.529 4.480 -0.138 0.000 0.274 126 M C -2.182 174.110 176.300 -0.014 0.000 1.272 126 M CA -0.649 54.567 55.300 -0.141 0.000 0.833 126 M CB 4.437 36.812 32.600 -0.375 0.000 1.708 126 M HN -0.731 7.517 8.290 -0.071 0.000 0.463 127 T N -3.693 110.855 114.554 -0.010 0.000 2.952 127 T HA 0.507 4.816 4.350 -0.069 0.000 0.286 127 T C -1.054 173.755 174.700 0.181 0.000 1.024 127 T CA -3.677 58.442 62.100 0.031 0.000 1.029 127 T CB 0.162 69.047 68.868 0.028 0.000 1.094 127 T HN -0.124 8.088 8.240 -0.047 0.000 0.515 128 P HA -0.237 4.361 4.420 0.296 0.000 0.216 128 P C 1.842 179.269 177.300 0.211 0.000 1.150 128 P CA 2.750 65.985 63.100 0.225 0.000 0.843 128 P CB 0.138 31.927 31.700 0.148 0.000 0.787 129 K N -3.319 117.164 120.400 0.138 0.000 2.025 129 K HA -0.261 4.109 4.320 0.084 0.000 0.207 129 K C 1.768 178.409 176.600 0.068 0.000 1.049 129 K CA 3.494 59.832 56.287 0.086 0.000 0.933 129 K CB -0.333 32.197 32.500 0.050 0.000 0.714 129 K HN 0.322 8.633 8.250 0.128 0.017 0.438 130 A N -0.109 122.745 122.820 0.056 0.000 1.898 130 A HA -0.183 4.114 4.320 -0.038 0.000 0.216 130 A C 1.939 179.553 177.584 0.049 0.000 1.181 130 A CA 2.596 54.626 52.037 -0.011 0.000 0.620 130 A CB -0.455 18.492 19.000 -0.090 0.000 0.819 130 A HN -0.375 7.812 8.150 0.062 0.000 0.442 131 W N -1.447 119.890 121.300 0.061 0.000 2.407 131 W HA -0.405 4.313 4.660 0.097 0.000 0.305 131 W C 1.830 178.438 176.519 0.149 0.000 1.196 131 W CA 2.557 59.975 57.345 0.122 0.000 1.311 131 W CB 0.428 30.011 29.460 0.205 0.000 1.135 131 W HN 0.333 8.695 8.180 0.304 0.000 0.514 132 Q N -1.537 118.520 119.800 0.429 0.000 2.084 132 Q HA -0.496 4.297 4.340 0.755 0.000 0.202 132 Q C 2.481 178.240 176.000 -0.402 0.000 0.978 132 Q CA 3.535 59.515 55.803 0.295 0.000 0.844 132 Q CB -0.197 28.707 28.738 0.278 0.000 0.898 132 Q HN 0.530 8.915 8.270 0.387 0.117 0.426 133 Q N -1.022 118.648 119.800 -0.217 0.000 2.297 133 Q HA -0.251 3.781 4.340 -0.514 0.000 0.204 133 Q C 2.219 178.044 176.000 -0.292 0.000 0.962 133 Q CA 2.435 58.038 55.803 -0.332 0.000 0.879 133 Q CB -0.107 28.531 28.738 -0.166 0.000 0.947 133 Q HN -0.084 8.158 8.270 -0.034 0.008 0.462 134 A N 1.066 123.837 122.820 -0.082 0.000 1.877 134 A HA -0.214 4.096 4.320 -0.016 0.000 0.216 134 A C 1.823 179.467 177.584 0.099 0.000 1.186 134 A CA 3.150 55.222 52.037 0.058 0.000 0.620 134 A CB -1.023 18.129 19.000 0.253 0.000 0.822 134 A HN -0.230 7.787 8.150 0.033 0.153 0.443 135 W N -3.741 117.671 121.300 0.187 0.000 2.418 135 W HA -0.274 4.453 4.660 0.112 0.000 0.292 135 W C 1.678 178.237 176.519 0.068 0.000 1.213 135 W CA 1.477 58.891 57.345 0.114 0.000 1.283 135 W CB -0.609 28.899 29.460 0.079 0.000 1.119 135 W HN -0.702 7.580 8.180 0.170 0.000 0.542 136 R N 1.616 121.507 120.500 -1.016 0.000 2.070 136 R HA -0.458 3.445 4.340 -0.727 0.000 0.233 136 R C 2.240 178.356 176.300 -0.306 0.000 1.137 136 R CA 3.591 59.103 56.100 -0.980 0.000 0.945 136 R CB -0.149 29.346 30.300 -1.340 0.000 0.845 136 R HN -0.562 6.704 8.270 -1.674 0.000 0.430 137 A N -2.111 120.551 122.820 -0.263 0.000 1.978 137 A HA -0.239 4.010 4.320 -0.118 0.000 0.220 137 A C 2.270 179.828 177.584 -0.043 0.000 1.170 137 A CA 3.016 54.978 52.037 -0.124 0.000 0.636 137 A CB -0.816 18.118 19.000 -0.110 0.000 0.810 137 A HN 0.356 8.181 8.150 -0.351 0.115 0.448 138 R N -2.218 118.282 120.500 0.000 0.000 2.093 138 R HA -0.216 4.142 4.340 0.029 0.000 0.224 138 R C 2.220 178.564 176.300 0.074 0.000 1.101 138 R CA 2.917 59.047 56.100 0.051 0.000 0.979 138 R CB 0.027 30.386 30.300 0.097 0.000 0.877 138 R HN -0.552 7.694 8.270 -0.011 0.018 0.441 139 R N -0.239 120.332 120.500 0.119 0.000 2.148 139 R HA -0.181 4.233 4.340 0.124 0.000 0.223 139 R C 2.687 179.037 176.300 0.084 0.000 1.088 139 R CA 3.063 59.248 56.100 0.143 0.000 0.985 139 R CB -0.010 30.457 30.300 0.279 0.000 0.880 139 R HN -0.050 8.109 8.270 0.130 0.189 0.451 140 L N -2.774 118.476 121.223 0.044 0.000 2.209 140 L HA -0.133 4.228 4.340 0.034 0.000 0.207 140 L C 0.642 177.520 176.870 0.012 0.000 1.094 140 L CA 2.103 56.955 54.840 0.021 0.000 0.790 140 L CB 0.033 42.086 42.059 -0.010 0.000 0.932 140 L HN 0.041 8.264 8.230 0.025 0.022 0.447 141 R N -2.314 118.191 120.500 0.009 0.000 2.090 141 R HA -0.268 4.071 4.340 -0.000 0.000 0.228 141 R C 1.498 177.805 176.300 0.012 0.000 1.110 141 R CA 2.499 58.602 56.100 0.005 0.000 0.973 141 R CB 0.550 30.850 30.300 -0.000 0.000 0.869 141 R HN -0.396 7.880 8.270 0.009 0.000 0.440 142 E N -3.334 116.879 120.200 0.022 0.000 2.158 142 E HA -0.094 4.265 4.350 0.016 0.000 0.191 142 E C 0.553 177.166 176.600 0.021 0.000 0.982 142 E CA 1.110 57.524 56.400 0.022 0.000 0.823 142 E CB -0.137 29.582 29.700 0.031 0.000 0.766 142 E HN -0.533 7.845 8.360 0.030 0.000 0.468 143 S N -0.290 115.426 115.700 0.026 0.000 2.565 143 S HA -0.035 4.448 4.470 0.022 0.000 0.276 143 S C -0.324 174.285 174.600 0.016 0.000 1.326 143 S CA 0.276 58.490 58.200 0.024 0.000 1.045 143 S CB 0.949 64.168 63.200 0.032 0.000 0.918 143 S HN -0.665 7.663 8.310 0.031 0.000 0.505 144 L N 5.952 127.183 121.223 0.014 0.000 2.454 144 L HA -0.090 4.255 4.340 0.008 0.000 0.284 144 L C -0.324 176.552 176.870 0.010 0.000 1.139 144 L CA -0.051 54.795 54.840 0.010 0.000 0.911 144 L CB -0.911 41.154 42.059 0.009 0.000 1.262 144 L HN 0.271 8.510 8.230 0.015 0.000 0.453 145 A N 4.970 127.795 122.820 0.008 0.000 2.440 145 A HA 0.035 4.361 4.320 0.009 0.000 0.251 145 A C -0.407 177.180 177.584 0.005 0.000 1.089 145 A CA 0.034 52.075 52.037 0.007 0.000 0.779 145 A CB 0.575 19.578 19.000 0.004 0.000 1.022 145 A HN 0.113 8.267 8.150 0.007 0.000 0.492 146 K N 0.000 120.403 120.400 0.006 0.000 2.780 146 K HA 0.000 4.322 4.320 0.004 0.000 0.191 146 K CA 0.000 56.290 56.287 0.004 0.000 0.838 146 K CB 0.000 32.503 32.500 0.005 0.000 1.064 146 K HN 0.000 8.254 8.250 0.007 0.000 0.543