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 7rsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 4.328 4.320 0.013 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.589 121.800 120.200 0.019 0.000 2.465 2 E HA -0.110 4.255 4.350 0.024 0.000 0.260 2 E C -1.045 175.573 176.600 0.031 0.000 0.980 2 E CA -0.000 56.414 56.400 0.024 0.000 0.927 2 E CB 0.725 30.439 29.700 0.023 0.000 0.934 2 E HN 0.071 8.442 8.360 0.017 0.000 0.459 3 T N -0.338 114.237 114.554 0.035 0.000 2.868 3 T HA 0.098 4.470 4.350 0.035 0.000 0.292 3 T C 0.384 175.118 174.700 0.057 0.000 1.028 3 T CA -0.697 61.427 62.100 0.040 0.000 1.059 3 T CB 1.342 70.232 68.868 0.037 0.000 0.991 3 T HN -0.044 8.216 8.240 0.034 0.000 0.531 4 A N 2.980 125.835 122.820 0.058 0.000 1.933 4 A HA -0.363 4.014 4.320 0.094 0.000 0.218 4 A C 1.512 179.166 177.584 0.117 0.000 1.175 4 A CA 2.965 55.052 52.037 0.085 0.000 0.628 4 A CB -0.416 18.625 19.000 0.069 0.000 0.814 4 A HN 0.550 8.728 8.150 0.046 0.000 0.444 5 A N -1.145 121.725 122.820 0.083 0.000 1.902 5 A HA -0.117 4.417 4.320 0.088 -0.161 0.217 5 A C 2.330 180.005 177.584 0.150 0.000 1.181 5 A CA 2.737 54.828 52.037 0.091 0.000 0.623 5 A CB -0.653 18.368 19.000 0.035 0.000 0.818 5 A HN 0.221 8.400 8.150 0.055 0.004 0.443 6 A N -1.969 120.913 122.820 0.104 0.000 1.898 6 A HA -0.290 4.087 4.320 0.094 0.000 0.216 6 A C 1.813 179.454 177.584 0.095 0.000 1.181 6 A CA 2.974 55.065 52.037 0.091 0.000 0.620 6 A CB -0.789 18.245 19.000 0.057 0.000 0.819 6 A HN -0.329 7.789 8.150 0.079 0.079 0.442 7 K N -0.001 120.457 120.400 0.096 0.000 2.057 7 K HA -0.295 4.175 4.320 0.023 -0.137 0.207 7 K C 1.832 178.481 176.600 0.081 0.000 1.049 7 K CA 2.924 59.252 56.287 0.067 0.000 0.931 7 K CB -0.147 32.395 32.500 0.071 0.000 0.714 7 K HN -0.172 8.061 8.250 0.100 0.077 0.440 8 F N 0.775 120.759 119.950 0.058 0.000 2.102 8 F HA -0.337 4.324 4.527 0.224 0.000 0.298 8 F C 1.701 177.558 175.800 0.095 0.000 1.105 8 F CA 3.775 61.857 58.000 0.137 0.000 1.239 8 F CB 0.129 39.215 39.000 0.142 0.000 0.991 8 F HN -0.138 8.270 8.300 0.322 0.086 0.474 9 E N -1.206 119.114 120.200 0.200 0.000 2.058 9 E HA -0.503 3.913 4.350 0.110 0.000 0.194 9 E C 2.526 179.104 176.600 -0.036 0.000 0.997 9 E CA 3.291 59.749 56.400 0.097 0.000 0.801 9 E CB -0.453 29.325 29.700 0.130 0.000 0.746 9 E HN -0.454 8.082 8.360 0.293 0.000 0.450 10 R N -0.450 120.026 120.500 -0.041 0.000 2.081 10 R HA -0.370 3.953 4.340 -0.028 0.000 0.235 10 R C 2.453 178.663 176.300 -0.151 0.000 1.131 10 R CA 3.534 59.595 56.100 -0.064 0.000 0.960 10 R CB -0.041 30.232 30.300 -0.045 0.000 0.856 10 R HN -0.020 8.250 8.270 -0.000 0.000 0.436 11 Q N -3.704 115.891 119.800 -0.342 0.000 2.187 11 Q HA -0.177 3.882 4.340 -0.469 0.000 0.199 11 Q C 1.146 176.532 176.000 -1.024 0.000 0.957 11 Q CA 2.626 58.024 55.803 -0.675 0.000 0.857 11 Q CB 0.639 28.850 28.738 -0.878 0.000 0.929 11 Q HN 0.160 8.246 8.270 -0.306 0.000 0.453 12 H N -6.806 111.936 119.070 -0.548 0.000 3.255 12 H HA 0.440 4.629 4.556 -0.895 -0.170 0.256 12 H C -0.764 174.375 175.328 -0.314 0.000 1.049 12 H CA -0.458 55.179 56.048 -0.685 0.000 1.202 12 H CB 2.745 31.886 29.762 -1.036 0.000 1.497 12 H HN -0.109 7.788 8.280 -0.638 0.000 0.503 13 M N 0.055 119.618 119.600 -0.062 0.000 2.209 13 M HA 0.322 4.819 4.480 0.029 0.000 0.355 13 M C -1.681 174.671 176.300 0.087 0.000 1.171 13 M CA -1.645 53.678 55.300 0.038 0.000 1.069 13 M CB 0.212 32.851 32.600 0.064 0.000 1.622 13 M HN -0.322 7.793 8.290 -0.119 0.103 0.459 14 D N 3.556 123.980 120.400 0.040 0.000 2.429 14 D HA 0.332 4.998 4.640 0.043 0.000 0.255 14 D C -0.619 175.735 176.300 0.089 0.000 1.257 14 D CA -0.491 53.532 54.000 0.039 0.000 0.890 14 D CB 0.865 41.673 40.800 0.015 0.000 1.267 14 D HN 0.566 8.937 8.370 0.001 0.000 0.521 15 S N 2.372 118.120 115.700 0.081 0.000 2.561 15 S HA -0.041 4.577 4.470 0.102 -0.087 0.225 15 S C 1.023 175.675 174.600 0.087 0.000 0.977 15 S CA 1.864 60.117 58.200 0.089 0.000 0.926 15 S CB 0.140 63.380 63.200 0.068 0.000 0.769 15 S HN 0.233 8.582 8.310 0.065 0.000 0.533 16 S N 0.024 115.775 115.700 0.085 0.000 2.527 16 S HA -0.005 4.493 4.470 0.047 0.000 0.222 16 S C 0.458 175.099 174.600 0.069 0.000 0.985 16 S CA 1.084 59.322 58.200 0.063 0.000 0.921 16 S CB 0.804 64.030 63.200 0.043 0.000 0.772 16 S HN -0.497 8.016 8.310 0.085 -0.153 0.529 17 T N -1.363 113.259 114.554 0.114 0.000 2.903 17 T HA 0.220 4.574 4.350 0.007 0.000 0.299 17 T C -0.459 174.244 174.700 0.005 0.000 1.093 17 T CA -1.287 60.841 62.100 0.046 0.000 1.002 17 T CB 3.518 72.401 68.868 0.025 0.000 1.127 17 T HN -0.764 7.536 8.240 0.183 0.050 0.488 18 S N 0.767 116.396 115.700 -0.119 0.000 2.470 18 S HA -0.001 4.446 4.470 -0.038 0.000 0.225 18 S C -0.666 173.705 174.600 -0.382 0.000 1.006 18 S CA 2.293 60.407 58.200 -0.145 0.000 0.934 18 S CB 0.427 63.571 63.200 -0.094 0.000 0.778 18 S HN 0.351 8.592 8.310 -0.115 0.000 0.517 19 A N -3.886 118.519 122.820 -0.692 0.000 2.567 19 A HA 0.107 3.611 4.320 -1.360 0.000 0.291 19 A C -2.203 174.900 177.584 -0.801 0.000 1.048 19 A CA -0.553 50.953 52.037 -0.884 0.000 0.661 19 A CB 1.625 20.384 19.000 -0.402 0.000 1.288 19 A HN -0.772 7.029 8.150 -0.513 0.041 0.424 20 A N -0.896 121.458 122.820 -0.777 0.000 2.488 20 A HA 0.078 3.766 4.320 -1.054 0.000 0.249 20 A C 0.209 177.613 177.584 -0.300 0.000 1.083 20 A CA 0.512 52.112 52.037 -0.728 0.000 0.768 20 A CB 0.207 18.843 19.000 -0.607 0.000 1.017 20 A HN 0.292 8.051 8.150 -0.652 0.000 0.496 21 S N 0.140 115.748 115.700 -0.155 0.000 2.524 21 S HA -0.036 4.376 4.470 -0.098 0.000 0.215 21 S C -0.596 173.991 174.600 -0.022 0.000 0.986 21 S CA 1.265 59.422 58.200 -0.072 0.000 0.911 21 S CB 0.577 63.754 63.200 -0.038 0.000 0.805 21 S HN 0.371 8.628 8.310 -0.089 0.000 0.501 22 S N -0.127 115.583 115.700 0.016 0.000 2.615 22 S HA 0.180 4.658 4.470 0.014 0.000 0.269 22 S C 0.489 175.127 174.600 0.064 0.000 1.161 22 S CA -1.628 56.592 58.200 0.033 0.000 0.817 22 S CB 1.944 65.165 63.200 0.036 0.000 1.131 22 S HN -0.921 7.410 8.310 0.035 0.000 0.467 23 S N 0.354 116.085 115.700 0.051 0.000 2.469 23 S HA -0.217 4.296 4.470 0.072 0.000 0.238 23 S C 0.498 175.151 174.600 0.088 0.000 0.998 23 S CA 2.606 60.845 58.200 0.066 0.000 0.957 23 S CB -0.231 62.996 63.200 0.046 0.000 0.764 23 S HN 0.401 8.733 8.310 0.035 0.000 0.514 24 N N 1.559 120.307 118.700 0.080 0.000 2.398 24 N HA -0.008 4.771 4.740 0.066 0.000 0.188 24 N C 0.616 176.164 175.510 0.065 0.000 1.122 24 N CA 0.653 53.742 53.050 0.064 0.000 0.866 24 N CB 0.436 38.941 38.487 0.030 0.000 0.970 24 N HN -0.623 7.759 8.380 0.067 0.038 0.462 25 Y N 3.583 123.873 120.300 -0.017 0.000 2.081 25 Y HA -0.401 4.238 4.550 -0.076 -0.135 0.280 25 Y C 1.634 177.491 175.900 -0.072 0.000 1.163 25 Y CA 4.667 62.734 58.100 -0.055 0.000 1.135 25 Y CB -0.139 38.291 38.460 -0.050 0.000 0.970 25 Y HN -0.402 7.953 8.280 0.221 0.058 0.498 26 c N -2.448 116.212 118.600 0.099 0.000 2.413 26 c HA -0.370 4.157 4.570 -0.071 0.000 0.276 26 c C 2.188 176.236 174.090 -0.069 0.000 1.236 26 c CA 3.691 60.030 56.329 0.016 0.000 1.735 26 c CB -1.945 40.667 42.510 0.170 0.000 2.031 26 c HN -0.152 8.236 8.230 0.264 0.000 0.474 27 N N -0.499 118.237 118.700 0.060 0.000 2.061 27 N HA -0.340 4.553 4.740 0.256 0.000 0.193 27 N C 2.630 178.118 175.510 -0.036 0.000 1.030 27 N CA 3.249 56.355 53.050 0.094 0.000 0.856 27 N CB -0.716 37.825 38.487 0.090 0.000 1.023 27 N HN 0.192 8.631 8.380 0.099 0.000 0.424 28 Q N -0.116 119.607 119.800 -0.127 0.000 2.046 28 Q HA -0.346 3.923 4.340 -0.119 0.000 0.200 28 Q C 2.388 178.227 176.000 -0.269 0.000 0.975 28 Q CA 3.320 59.014 55.803 -0.182 0.000 0.836 28 Q CB 0.120 28.737 28.738 -0.203 0.000 0.896 28 Q HN -0.053 8.142 8.270 -0.125 0.000 0.428 29 M N -0.613 118.709 119.600 -0.463 0.000 2.200 29 M HA -0.072 4.115 4.480 -0.487 0.000 0.265 29 M C 2.629 178.773 176.300 -0.261 0.000 1.066 29 M CA 1.718 56.686 55.300 -0.554 0.000 1.127 29 M CB -0.146 31.728 32.600 -1.210 0.000 1.379 29 M HN 0.275 8.215 8.290 -0.583 0.000 0.420 30 M N -1.577 117.910 119.600 -0.189 0.000 2.159 30 M HA -0.418 4.039 4.480 -0.039 0.000 0.263 30 M C 1.832 178.092 176.300 -0.067 0.000 1.063 30 M CA 2.472 57.695 55.300 -0.130 0.000 1.110 30 M CB -1.454 30.919 32.600 -0.378 0.000 1.374 30 M HN 0.419 8.562 8.290 -0.245 0.000 0.411 31 K N 0.535 120.897 120.400 -0.064 0.000 2.031 31 K HA -0.202 4.115 4.320 -0.005 0.000 0.205 31 K C 3.469 180.038 176.600 -0.052 0.000 1.049 31 K CA 3.079 59.345 56.287 -0.035 0.000 0.939 31 K CB -0.063 32.418 32.500 -0.031 0.000 0.717 31 K HN -0.658 7.530 8.250 -0.089 0.008 0.438 32 S N 0.966 116.613 115.700 -0.088 0.000 2.399 32 S HA -0.218 4.212 4.470 -0.066 0.000 0.231 32 S C 1.657 176.216 174.600 -0.067 0.000 1.022 32 S CA 3.096 61.244 58.200 -0.086 0.000 0.983 32 S CB -0.072 63.053 63.200 -0.124 0.000 0.803 32 S HN -0.054 8.184 8.310 -0.121 0.000 0.480 33 R N -2.048 118.415 120.500 -0.062 0.000 2.310 33 R HA 0.156 4.474 4.340 -0.037 0.000 0.202 33 R C -1.112 175.169 176.300 -0.031 0.000 0.933 33 R CA -1.617 54.462 56.100 -0.035 0.000 1.054 33 R CB -0.586 29.719 30.300 0.008 0.000 0.985 33 R HN -0.486 7.723 8.270 -0.074 0.017 0.489 34 N N -3.720 114.965 118.700 -0.025 0.000 2.776 34 N HA -0.375 4.364 4.740 -0.000 0.000 0.250 34 N C 0.631 176.137 175.510 -0.006 0.000 1.112 34 N CA 1.258 54.302 53.050 -0.010 0.000 0.733 34 N CB -1.586 36.897 38.487 -0.007 0.000 1.097 34 N HN 0.040 8.219 8.380 -0.029 0.183 0.558 35 L N -4.641 116.572 121.223 -0.016 0.000 2.418 35 L HA -0.019 4.303 4.340 -0.031 0.000 0.218 35 L C 0.538 177.432 176.870 0.039 0.000 1.125 35 L CA 1.717 56.543 54.840 -0.022 0.000 0.835 35 L CB -0.342 41.668 42.059 -0.083 0.000 0.953 35 L HN -0.040 8.153 8.230 -0.022 0.023 0.454 36 T N -7.137 107.462 114.554 0.074 0.000 3.174 36 T HA 0.215 4.875 4.350 0.189 -0.196 0.269 36 T C -0.303 174.522 174.700 0.209 0.000 1.017 36 T CA -1.761 60.435 62.100 0.161 0.000 0.899 36 T CB 0.246 69.214 68.868 0.167 0.000 1.077 36 T HN -0.679 7.562 8.240 0.049 0.029 0.552 37 K N 1.031 121.514 120.400 0.139 0.000 2.025 37 K HA -0.222 4.178 4.320 0.133 0.000 0.207 37 K C 0.271 177.006 176.600 0.225 0.000 1.049 37 K CA 2.980 59.354 56.287 0.145 0.000 0.933 37 K CB 0.015 32.559 32.500 0.073 0.000 0.714 37 K HN -0.711 7.531 8.250 0.088 0.061 0.438 38 D N -5.166 115.314 120.400 0.133 0.000 2.301 38 D HA -0.074 4.592 4.640 0.043 0.000 0.206 38 D C -0.348 175.819 176.300 -0.221 0.000 0.979 38 D CA 1.233 55.240 54.000 0.011 0.000 0.874 38 D CB 0.802 41.587 40.800 -0.025 0.000 0.968 38 D HN 0.287 8.712 8.370 0.092 0.000 0.510 39 R N -4.834 115.616 120.500 -0.083 0.000 2.728 39 R HA 0.137 4.110 4.340 -0.613 0.000 0.274 39 R C -2.636 173.746 176.300 0.137 0.000 1.032 39 R CA -0.902 55.086 56.100 -0.188 0.000 0.866 39 R CB 1.509 31.710 30.300 -0.165 0.000 1.263 39 R HN -0.767 7.547 8.270 0.074 0.000 0.475 40 c N 1.045 119.755 118.600 0.183 0.000 2.555 40 c HA 0.168 4.909 4.570 0.286 0.000 0.385 40 c C 0.617 174.808 174.090 0.167 0.000 1.296 40 c CA -0.159 56.303 56.329 0.223 0.000 1.757 40 c CB -2.094 40.514 42.510 0.164 0.000 2.445 40 c HN 0.453 8.753 8.230 0.117 0.000 0.571 41 K N 7.560 128.076 120.400 0.193 0.000 2.416 41 K HA 0.135 4.506 4.320 0.086 0.000 0.283 41 K C -0.822 175.904 176.600 0.211 0.000 1.037 41 K CA -1.910 54.456 56.287 0.133 0.000 0.995 41 K CB 0.978 33.515 32.500 0.062 0.000 0.938 41 K HN 0.282 8.667 8.250 0.225 0.000 0.475 42 P HA -0.097 4.546 4.420 0.170 -0.121 0.219 42 P C -1.418 176.001 177.300 0.198 0.000 1.150 42 P CA 1.846 65.040 63.100 0.156 0.000 0.814 42 P CB 0.340 32.089 31.700 0.083 0.000 0.787 43 V N -9.648 110.346 119.914 0.133 0.000 3.012 43 V HA 0.917 5.306 4.120 0.129 -0.192 0.307 43 V C -2.207 173.874 176.094 -0.020 0.000 1.166 43 V CA -2.862 59.488 62.300 0.083 0.000 0.974 43 V CB 3.959 35.821 31.823 0.064 0.000 1.040 43 V HN -0.759 7.489 8.190 0.096 0.000 0.428 44 N N 1.666 120.306 118.700 -0.099 0.000 2.598 44 N HA 0.303 4.912 4.740 -0.218 0.000 0.263 44 N C -2.339 172.967 175.510 -0.340 0.000 1.254 44 N CA 0.197 53.085 53.050 -0.270 0.000 0.863 44 N CB 3.888 42.118 38.487 -0.428 0.000 1.586 44 N HN 0.638 8.990 8.380 -0.047 0.000 0.491 45 T N 3.841 118.077 114.554 -0.530 0.000 2.824 45 T HA 0.786 5.128 4.350 -0.340 -0.196 0.282 45 T C -0.975 173.286 174.700 -0.731 0.000 0.993 45 T CA -0.624 61.118 62.100 -0.597 0.000 0.967 45 T CB 1.809 70.095 68.868 -0.970 0.000 0.960 45 T HN 0.116 8.041 8.240 -0.524 0.000 0.441 46 F N 5.831 125.618 119.950 -0.273 0.000 2.450 46 F HA 0.479 5.024 4.527 -0.281 -0.186 0.332 46 F C -1.031 174.536 175.800 -0.387 0.000 1.093 46 F CA -1.136 56.689 58.000 -0.291 0.000 1.003 46 F CB 2.896 41.787 39.000 -0.182 0.000 1.151 46 F HN 0.863 9.135 8.300 -0.047 0.000 0.474 47 V N 1.019 120.834 119.914 -0.165 0.000 2.417 47 V HA 0.251 4.433 4.120 -0.096 -0.120 0.291 47 V C -0.771 175.209 176.094 -0.190 0.000 1.024 47 V CA -1.103 61.123 62.300 -0.123 0.000 0.861 47 V CB 0.946 32.794 31.823 0.042 0.000 0.985 47 V HN 1.149 9.186 8.190 -0.084 0.103 0.436 48 H N 7.618 126.728 119.070 0.067 0.000 2.553 48 H HA 0.483 5.314 4.556 0.052 -0.244 0.222 48 H C -0.601 174.750 175.328 0.039 0.000 1.779 48 H CA -1.656 54.416 56.048 0.040 0.000 1.241 48 H CB -1.296 28.460 29.762 -0.010 0.000 1.647 48 H HN 0.673 8.979 8.280 0.043 0.000 0.523 49 E N -1.769 118.504 120.200 0.121 0.000 2.446 49 E HA 0.307 4.712 4.350 0.091 0.000 0.276 49 E C -1.465 175.187 176.600 0.086 0.000 0.969 49 E CA -2.058 54.400 56.400 0.097 0.000 0.800 49 E CB 3.338 33.093 29.700 0.091 0.000 1.341 49 E HN -0.842 7.518 8.360 0.092 0.056 0.460 50 S N -0.058 115.686 115.700 0.072 0.000 2.568 50 S HA -0.106 4.403 4.470 0.064 0.000 0.282 50 S C 1.527 176.172 174.600 0.075 0.000 1.338 50 S CA -0.151 58.089 58.200 0.065 0.000 1.045 50 S CB 1.007 64.238 63.200 0.052 0.000 0.873 50 S HN 0.582 8.932 8.310 0.066 0.000 0.516 51 L N 6.356 127.624 121.223 0.076 0.000 2.046 51 L HA -0.172 4.239 4.340 0.119 0.000 0.208 51 L C 0.980 177.889 176.870 0.064 0.000 1.077 51 L CA 2.624 57.517 54.840 0.088 0.000 0.747 51 L CB -0.195 41.915 42.059 0.085 0.000 0.896 51 L HN 0.549 8.820 8.230 0.067 0.000 0.432 52 A N -1.166 121.682 122.820 0.047 0.000 1.908 52 A HA -0.310 4.191 4.320 0.023 -0.168 0.218 52 A C 1.997 179.598 177.584 0.028 0.000 1.181 52 A CA 2.935 54.991 52.037 0.031 0.000 0.627 52 A CB -1.072 17.945 19.000 0.028 0.000 0.818 52 A HN -0.383 7.795 8.150 0.047 0.000 0.445 53 D N -1.382 119.042 120.400 0.040 0.000 2.144 53 D HA -0.239 4.421 4.640 0.034 0.000 0.199 53 D C 1.979 178.301 176.300 0.036 0.000 0.984 53 D CA 3.000 57.024 54.000 0.041 0.000 0.834 53 D CB -0.355 40.476 40.800 0.051 0.000 0.955 53 D HN -0.479 7.920 8.370 0.047 0.000 0.465 54 V N -1.232 118.716 119.914 0.056 0.000 2.379 54 V HA -0.292 3.862 4.120 0.056 0.000 0.245 54 V C 2.346 178.429 176.094 -0.018 0.000 1.044 54 V CA 3.393 65.730 62.300 0.061 0.000 1.036 54 V CB 0.186 32.107 31.823 0.164 0.000 0.664 54 V HN -0.603 7.522 8.190 0.069 0.107 0.453 55 Q N 0.200 119.987 119.800 -0.023 0.000 2.135 55 Q HA -0.371 3.880 4.340 -0.148 0.000 0.204 55 Q C 2.327 178.267 176.000 -0.101 0.000 0.981 55 Q CA 3.234 58.985 55.803 -0.086 0.000 0.856 55 Q CB -0.176 28.532 28.738 -0.051 0.000 0.902 55 Q HN 0.356 8.635 8.270 0.015 0.000 0.425 56 A N -0.957 121.828 122.820 -0.057 0.000 2.070 56 A HA -0.219 4.068 4.320 -0.056 0.000 0.220 56 A C 1.723 179.246 177.584 -0.102 0.000 1.159 56 A CA 2.675 54.678 52.037 -0.057 0.000 0.656 56 A CB -0.726 18.267 19.000 -0.011 0.000 0.800 56 A HN -0.073 8.049 8.150 -0.027 0.012 0.453 57 V N -0.835 119.009 119.914 -0.117 0.000 2.568 57 V HA -0.418 3.605 4.120 -0.161 0.000 0.253 57 V C 1.411 177.355 176.094 -0.250 0.000 1.072 57 V CA 3.501 65.710 62.300 -0.151 0.000 1.084 57 V CB -0.677 31.086 31.823 -0.101 0.000 0.676 57 V HN -0.448 7.523 8.190 -0.093 0.163 0.469 58 c N -1.474 116.921 118.600 -0.342 0.000 2.430 58 c HA -0.135 3.857 4.570 -0.963 0.000 0.288 58 c C 0.991 174.667 174.090 -0.690 0.000 1.448 58 c CA 1.626 57.564 56.329 -0.651 0.000 1.784 58 c CB -2.000 40.187 42.510 -0.538 0.000 1.776 58 c HN -0.347 7.696 8.230 -0.267 0.026 0.547 59 S N -2.414 113.076 115.700 -0.350 0.000 2.602 59 S HA 0.167 4.522 4.470 -0.192 0.000 0.240 59 S C -0.277 174.266 174.600 -0.096 0.000 0.992 59 S CA -0.012 58.081 58.200 -0.178 0.000 0.971 59 S CB 0.877 64.035 63.200 -0.070 0.000 0.855 59 S HN -0.207 7.792 8.310 -0.250 0.161 0.481 60 Q N 0.933 120.633 119.800 -0.167 0.000 3.036 60 Q HA 0.072 4.211 4.340 -0.334 0.000 0.195 60 Q C -0.642 175.273 176.000 -0.141 0.000 1.139 60 Q CA -0.616 54.951 55.803 -0.393 0.000 0.544 60 Q CB 1.573 29.840 28.738 -0.784 0.000 4.824 60 Q HN -0.359 7.600 8.270 -0.235 0.170 0.325 61 K N 1.170 121.401 120.400 -0.282 0.000 2.338 61 K HA -0.124 4.263 4.320 0.112 0.000 0.290 61 K C -0.419 176.181 176.600 0.000 0.000 1.069 61 K CA -0.865 55.419 56.287 -0.005 0.000 0.941 61 K CB -0.286 32.222 32.500 0.013 0.000 1.023 61 K HN -0.364 7.484 8.250 -0.669 0.000 0.477 62 N N 7.401 126.086 118.700 -0.025 0.000 2.497 62 N HA -0.011 4.370 4.740 -0.872 -0.164 0.268 62 N C -0.953 174.407 175.510 -0.251 0.000 1.171 62 N CA 0.823 53.661 53.050 -0.353 0.000 0.948 62 N CB 0.887 39.222 38.487 -0.252 0.000 1.069 62 N HN 0.303 8.725 8.380 0.069 0.000 0.460 63 V N 0.907 120.630 119.914 -0.318 0.000 3.087 63 V HA 0.358 4.392 4.120 -0.144 0.000 0.306 63 V C -2.310 173.668 176.094 -0.192 0.000 1.187 63 V CA -2.367 59.816 62.300 -0.195 0.000 0.999 63 V CB 3.840 35.577 31.823 -0.144 0.000 1.049 63 V HN 0.413 8.189 8.190 -0.509 0.109 0.431 64 A N 0.861 123.606 122.820 -0.125 0.000 2.440 64 A HA 0.172 4.571 4.320 -0.111 -0.145 0.251 64 A C 0.559 178.091 177.584 -0.086 0.000 1.089 64 A CA -0.070 51.908 52.037 -0.098 0.000 0.779 64 A CB 0.237 19.196 19.000 -0.067 0.000 1.022 64 A HN 0.009 8.098 8.150 -0.101 0.000 0.492 65 c N 3.298 121.855 118.600 -0.073 0.000 2.705 65 c HA -0.118 4.537 4.570 -0.041 -0.110 0.365 65 c C 2.462 176.538 174.090 -0.023 0.000 1.353 65 c CA 0.061 56.366 56.329 -0.039 0.000 2.339 65 c CB 0.091 42.589 42.510 -0.020 0.000 2.576 65 c HN 0.401 8.478 8.230 -0.074 0.109 0.716 66 K N 2.590 122.991 120.400 0.002 0.000 2.103 66 K HA -0.337 3.981 4.320 -0.003 0.000 0.207 66 K C 1.129 177.730 176.600 0.001 0.000 1.048 66 K CA 3.063 59.354 56.287 0.007 0.000 0.930 66 K CB -0.129 32.388 32.500 0.030 0.000 0.716 66 K HN 0.592 9.387 8.250 0.022 -0.531 0.444 67 N N -3.762 114.936 118.700 -0.003 0.000 2.398 67 N HA 0.028 4.763 4.740 -0.008 0.000 0.188 67 N C 0.322 175.818 175.510 -0.023 0.000 1.122 67 N CA -0.141 52.900 53.050 -0.015 0.000 0.866 67 N CB -0.216 38.257 38.487 -0.023 0.000 0.970 67 N HN -0.281 8.085 8.380 0.001 0.015 0.462 68 G N -0.932 107.852 108.800 -0.027 0.000 2.232 68 G HA2 -0.396 3.546 3.960 -0.031 0.000 0.226 68 G HA3 -0.396 3.549 3.960 -0.026 0.000 0.226 68 G C -0.227 174.651 174.900 -0.038 0.000 0.996 68 G CA -0.228 44.854 45.100 -0.030 0.000 0.626 68 G HN -0.045 8.037 8.290 -0.026 0.193 0.509 69 Q N 0.129 119.904 119.800 -0.042 0.000 2.432 69 Q HA -0.006 4.312 4.340 -0.037 0.000 0.264 69 Q C 0.093 176.059 176.000 -0.057 0.000 1.035 69 Q CA 0.489 56.265 55.803 -0.044 0.000 0.908 69 Q CB 0.572 29.280 28.738 -0.050 0.000 1.280 69 Q HN -0.113 8.412 8.270 -0.043 -0.281 0.455 70 T N -4.075 110.447 114.554 -0.054 0.000 3.176 70 T HA 0.094 4.378 4.350 -0.109 0.000 0.263 70 T C -0.439 174.198 174.700 -0.105 0.000 1.021 70 T CA -0.541 61.510 62.100 -0.082 0.000 0.905 70 T CB -0.505 68.327 68.868 -0.061 0.000 1.057 70 T HN 0.366 8.585 8.240 -0.035 0.000 0.558 71 N N -0.973 117.690 118.700 -0.061 0.000 2.327 71 N HA 0.031 4.807 4.740 0.060 0.000 0.231 71 N C -1.970 173.499 175.510 -0.069 0.000 1.130 71 N CA -1.497 51.562 53.050 0.015 0.000 0.845 71 N CB -1.043 37.525 38.487 0.134 0.000 1.073 71 N HN -0.034 8.258 8.380 -0.045 0.060 0.496 72 c N -1.257 117.185 118.600 -0.262 0.000 2.364 72 c HA 0.787 5.500 4.570 -0.071 -0.187 0.356 72 c C -1.006 172.699 174.090 -0.642 0.000 1.201 72 c CA 0.348 56.532 56.329 -0.242 0.000 2.227 72 c CB 1.851 44.270 42.510 -0.152 0.000 2.387 72 c HN -0.701 7.284 8.230 -0.273 0.080 0.546 73 Y N -0.856 119.378 120.300 -0.112 0.000 2.470 73 Y HA 0.382 5.055 4.550 -0.105 -0.186 0.341 73 Y C -1.967 173.837 175.900 -0.160 0.000 1.021 73 Y CA -1.248 56.774 58.100 -0.129 0.000 1.025 73 Y CB 4.237 42.614 38.460 -0.138 0.000 1.266 73 Y HN 0.915 9.188 8.280 -0.011 0.000 0.448 74 Q N 3.679 123.450 119.800 -0.048 0.000 2.293 74 Q HA 0.794 5.292 4.340 -0.075 -0.203 0.261 74 Q C -0.444 175.490 176.000 -0.110 0.000 0.960 74 Q CA -2.636 53.120 55.803 -0.079 0.000 0.882 74 Q CB 3.931 32.615 28.738 -0.090 0.000 1.275 74 Q HN 0.870 8.996 8.270 -0.060 0.108 0.445 75 S N 5.441 121.122 115.700 -0.032 0.000 2.572 75 S HA 0.193 4.752 4.470 -0.143 -0.175 0.279 75 S C 1.473 176.142 174.600 0.116 0.000 1.341 75 S CA -0.280 57.910 58.200 -0.018 0.000 1.043 75 S CB 1.006 64.245 63.200 0.065 0.000 0.887 75 S HN 0.536 8.849 8.310 0.004 0.000 0.516 76 Y N 3.564 123.948 120.300 0.141 0.000 2.242 76 Y HA -0.210 4.407 4.550 0.112 0.000 0.291 76 Y C 0.713 176.752 175.900 0.231 0.000 1.137 76 Y CA 2.606 60.791 58.100 0.142 0.000 1.181 76 Y CB 0.047 38.557 38.460 0.084 0.000 0.989 76 Y HN 0.367 8.966 8.280 -0.059 -0.354 0.527 77 S N -2.408 113.478 115.700 0.311 0.000 2.651 77 S HA 0.234 4.789 4.470 0.143 0.000 0.291 77 S C -1.857 172.689 174.600 -0.091 0.000 1.141 77 S CA -0.664 57.618 58.200 0.136 0.000 1.027 77 S CB 2.430 65.681 63.200 0.086 0.000 1.043 77 S HN -0.257 8.203 8.310 0.249 0.000 0.530 78 T N -1.740 112.634 114.554 -0.301 0.000 2.899 78 T HA -0.186 3.881 4.350 -0.540 -0.041 0.295 78 T C -0.767 173.863 174.700 -0.117 0.000 1.033 78 T CA 0.199 62.068 62.100 -0.386 0.000 1.084 78 T CB 0.831 69.494 68.868 -0.342 0.000 0.979 78 T HN 0.061 8.190 8.240 -0.187 0.000 0.532 79 M N 2.998 122.563 119.600 -0.059 0.000 2.572 79 M HA 0.226 4.839 4.480 0.022 -0.120 0.299 79 M C -1.642 174.682 176.300 0.041 0.000 1.205 79 M CA -0.904 54.406 55.300 0.018 0.000 0.876 79 M CB 5.087 37.724 32.600 0.061 0.000 1.728 79 M HN 0.913 9.034 8.290 -0.077 0.123 0.458 80 S N 2.054 117.796 115.700 0.069 0.000 2.481 80 S HA 0.306 4.950 4.470 0.063 -0.136 0.276 80 S C -0.428 174.285 174.600 0.188 0.000 1.247 80 S CA -0.121 58.139 58.200 0.100 0.000 1.053 80 S CB 0.232 63.486 63.200 0.089 0.000 0.925 80 S HN 0.284 9.010 8.310 0.074 -0.372 0.491 81 I N 1.972 122.641 120.570 0.166 0.000 2.934 81 I HA 1.041 5.424 4.170 0.126 -0.137 0.306 81 I C -1.829 174.385 176.117 0.162 0.000 1.110 81 I CA -2.586 58.802 61.300 0.146 0.000 1.019 81 I CB 4.622 42.671 38.000 0.081 0.000 1.227 81 I HN 0.779 9.056 8.210 0.111 0.000 0.434 82 T N 4.000 118.637 114.554 0.139 0.000 2.812 82 T HA 0.637 5.217 4.350 0.098 -0.170 0.282 82 T C -1.845 172.925 174.700 0.115 0.000 0.990 82 T CA -0.287 61.904 62.100 0.151 0.000 0.960 82 T CB 2.114 71.106 68.868 0.207 0.000 0.948 82 T HN 0.613 8.890 8.240 0.062 0.000 0.438 83 D N 7.425 127.878 120.400 0.088 0.000 2.198 83 D HA 0.468 5.227 4.640 0.005 -0.116 0.245 83 D C -1.568 174.798 176.300 0.110 0.000 1.079 83 D CA -1.027 53.010 54.000 0.060 0.000 0.854 83 D CB 2.604 43.435 40.800 0.052 0.000 1.148 83 D HN 0.769 9.082 8.370 0.084 0.107 0.456 84 c N 5.624 124.280 118.600 0.094 0.000 2.319 84 c HA 0.850 5.738 4.570 0.197 -0.200 0.323 84 c C -1.554 172.652 174.090 0.193 0.000 1.277 84 c CA -1.809 54.605 56.329 0.142 0.000 1.517 84 c CB 1.454 43.980 42.510 0.028 0.000 2.206 84 c HN 0.849 9.092 8.230 0.022 0.000 0.486 85 R N 3.521 124.188 120.500 0.278 0.000 2.575 85 R HA 0.702 5.327 4.340 0.236 -0.143 0.293 85 R C -1.530 174.900 176.300 0.216 0.000 0.983 85 R CA -2.405 53.836 56.100 0.234 0.000 0.887 85 R CB 3.848 34.223 30.300 0.125 0.000 1.184 85 R HN 0.721 9.154 8.270 0.272 0.000 0.445 86 E N 8.266 128.529 120.200 0.104 0.000 2.414 86 E HA -0.035 4.158 4.350 -0.597 -0.201 0.263 86 E C -0.013 176.517 176.600 -0.116 0.000 1.000 86 E CA 0.940 57.211 56.400 -0.215 0.000 0.914 86 E CB 0.822 30.415 29.700 -0.178 0.000 0.948 86 E HN 0.089 8.548 8.360 0.165 0.000 0.444 87 T N 3.460 117.916 114.554 -0.164 0.000 2.881 87 T HA 0.188 4.513 4.350 -0.041 0.000 0.278 87 T C 1.898 176.553 174.700 -0.074 0.000 0.982 87 T CA -1.574 60.478 62.100 -0.080 0.000 0.989 87 T CB 1.307 70.138 68.868 -0.063 0.000 1.058 87 T HN 0.313 8.279 8.240 -0.285 0.103 0.529 88 G N 0.777 109.552 108.800 -0.041 0.000 2.470 88 G HA2 -0.119 3.824 3.960 -0.029 0.000 0.220 88 G HA3 -0.119 3.829 3.960 -0.020 0.000 0.220 88 G C 0.656 175.535 174.900 -0.036 0.000 1.121 88 G CA 1.436 46.517 45.100 -0.031 0.000 0.766 88 G HN 0.497 8.770 8.290 -0.029 0.000 0.553 89 S N -0.932 114.742 115.700 -0.043 0.000 2.593 89 S HA 0.029 4.481 4.470 -0.030 0.000 0.217 89 S C -0.402 174.165 174.600 -0.056 0.000 0.966 89 S CA 0.253 58.429 58.200 -0.041 0.000 0.914 89 S CB 0.675 63.855 63.200 -0.033 0.000 0.776 89 S HN -0.654 7.596 8.310 -0.046 0.032 0.523 90 S N 2.160 117.809 115.700 -0.085 0.000 2.537 90 S HA -0.220 4.300 4.470 -0.117 -0.121 0.286 90 S C -1.009 173.560 174.600 -0.051 0.000 1.299 90 S CA 1.216 59.349 58.200 -0.112 0.000 1.067 90 S CB 0.594 63.676 63.200 -0.197 0.000 0.864 90 S HN -0.460 7.624 8.310 -0.096 0.169 0.494 91 K N 7.692 128.074 120.400 -0.030 0.000 2.656 91 K HA 0.203 4.547 4.320 0.040 0.000 0.253 91 K C -1.979 174.645 176.600 0.041 0.000 1.002 91 K CA -0.590 55.708 56.287 0.018 0.000 0.880 91 K CB 2.557 35.062 32.500 0.008 0.000 1.232 91 K HN 0.259 8.382 8.250 -0.046 0.099 0.456 92 Y N 7.773 128.060 120.300 -0.022 0.000 2.811 92 Y HA -0.156 4.392 4.550 -0.003 0.000 0.334 92 Y C -0.896 175.000 175.900 -0.006 0.000 1.247 92 Y CA -0.055 58.040 58.100 -0.008 0.000 1.526 92 Y CB 0.401 38.860 38.460 -0.002 0.000 1.284 92 Y HN 0.463 8.876 8.280 0.221 0.000 0.586 93 P HA 0.054 3.566 4.420 -1.513 0.000 0.249 93 P C -1.406 175.658 177.300 -0.393 0.000 1.229 93 P CA 0.416 62.902 63.100 -1.024 0.000 0.788 93 P CB 1.064 32.215 31.700 -0.915 0.000 1.072 94 N N 1.379 119.954 118.700 -0.208 0.000 3.188 94 N HA 0.132 4.811 4.740 -0.102 0.000 0.279 94 N C -1.483 173.988 175.510 -0.065 0.000 1.213 94 N CA -1.035 51.952 53.050 -0.105 0.000 1.138 94 N CB -1.025 37.414 38.487 -0.079 0.000 1.417 94 N HN 0.065 8.219 8.380 -0.175 0.121 0.526 95 c N 1.075 119.654 118.600 -0.035 0.000 2.637 95 c HA 0.158 4.677 4.570 -0.086 0.000 0.418 95 c C 0.079 174.109 174.090 -0.099 0.000 1.319 95 c CA -0.157 56.147 56.329 -0.041 0.000 1.949 95 c CB -1.644 40.945 42.510 0.132 0.000 2.639 95 c HN -0.456 7.712 8.230 -0.033 0.042 0.594 96 A N 5.301 127.921 122.820 -0.333 0.000 2.393 96 A HA 0.541 4.993 4.320 -0.059 -0.168 0.306 96 A C -2.232 174.999 177.584 -0.588 0.000 1.050 96 A CA -1.317 50.565 52.037 -0.259 0.000 0.724 96 A CB 3.323 22.244 19.000 -0.132 0.000 1.248 96 A HN 0.481 8.381 8.150 -0.416 0.000 0.424 97 Y N 0.377 120.694 120.300 0.028 0.000 2.545 97 Y HA 0.451 5.199 4.550 0.040 -0.174 0.348 97 Y C -0.564 175.364 175.900 0.046 0.000 1.002 97 Y CA -1.174 56.951 58.100 0.041 0.000 1.039 97 Y CB 5.217 43.712 38.460 0.058 0.000 1.271 97 Y HN 0.864 9.630 8.280 0.142 -0.401 0.467 98 K N 1.884 122.395 120.400 0.185 0.000 2.183 98 K HA 0.314 4.704 4.320 0.116 0.000 0.274 98 K C -0.939 175.763 176.600 0.171 0.000 1.009 98 K CA -1.287 55.082 56.287 0.137 0.000 0.888 98 K CB 2.280 34.835 32.500 0.091 0.000 1.078 98 K HN 0.840 9.094 8.250 0.198 0.115 0.459 99 T N 8.552 123.194 114.554 0.146 0.000 2.767 99 T HA 0.495 5.089 4.350 0.182 -0.135 0.288 99 T C -0.482 174.274 174.700 0.093 0.000 0.963 99 T CA 0.017 62.207 62.100 0.149 0.000 1.019 99 T CB 1.113 70.078 68.868 0.162 0.000 0.923 99 T HN 0.322 8.636 8.240 0.123 0.000 0.468 100 T N 8.431 123.036 114.554 0.084 0.000 2.879 100 T HA 0.334 4.708 4.350 0.040 0.000 0.290 100 T C -1.782 172.940 174.700 0.037 0.000 0.993 100 T CA -0.459 61.673 62.100 0.052 0.000 0.975 100 T CB 2.594 71.496 68.868 0.055 0.000 0.981 100 T HN 0.777 9.082 8.240 0.107 0.000 0.439 101 Q N 5.714 125.519 119.800 0.009 0.000 2.235 101 Q HA 0.404 4.866 4.340 -0.007 -0.126 0.250 101 Q C -1.099 174.907 176.000 0.010 0.000 0.909 101 Q CA 0.073 55.870 55.803 -0.009 0.000 0.910 101 Q CB 1.569 30.278 28.738 -0.048 0.000 1.223 101 Q HN 0.535 8.808 8.270 0.004 0.000 0.432 102 A N 2.540 125.373 122.820 0.022 0.000 2.602 102 A HA 0.283 4.613 4.320 0.017 0.000 0.290 102 A C -2.815 174.786 177.584 0.027 0.000 1.114 102 A CA -0.532 51.521 52.037 0.026 0.000 0.683 102 A CB 3.338 22.363 19.000 0.041 0.000 1.281 102 A HN 0.751 8.919 8.150 0.030 0.000 0.416 103 N N -0.149 118.561 118.700 0.017 0.000 2.540 103 N HA 0.752 5.693 4.740 0.011 -0.195 0.275 103 N C -1.055 174.445 175.510 -0.018 0.000 1.053 103 N CA -0.283 52.767 53.050 -0.001 0.000 0.876 103 N CB 2.491 40.969 38.487 -0.015 0.000 1.284 103 N HN 0.231 8.621 8.380 0.016 0.000 0.518 104 K N 0.686 121.074 120.400 -0.020 0.000 2.522 104 K HA 0.301 4.595 4.320 -0.044 0.000 0.275 104 K C -1.515 175.038 176.600 -0.078 0.000 1.006 104 K CA -2.203 54.069 56.287 -0.025 0.000 0.890 104 K CB 3.987 36.528 32.500 0.068 0.000 1.475 104 K HN 0.297 8.552 8.250 0.009 0.000 0.441 105 H N -0.330 118.769 119.070 0.048 0.000 2.551 105 H HA 0.353 5.077 4.556 0.041 -0.143 0.358 105 H C 0.634 175.972 175.328 0.017 0.000 1.151 105 H CA 1.303 57.371 56.048 0.033 0.000 1.374 105 H CB 1.171 30.944 29.762 0.019 0.000 1.473 105 H HN 0.320 8.698 8.280 0.164 0.000 0.574 106 I N -4.667 115.963 120.570 0.100 0.000 2.648 106 I HA 0.792 5.062 4.170 -0.065 -0.139 0.304 106 I C -1.667 174.358 176.117 -0.154 0.000 1.009 106 I CA -1.757 59.516 61.300 -0.045 0.000 1.114 106 I CB 3.263 41.270 38.000 0.013 0.000 1.293 106 I HN 0.331 8.607 8.210 0.110 0.000 0.449 107 I N 2.615 122.968 120.570 -0.362 0.000 2.418 107 I HA 0.813 5.090 4.170 -0.195 -0.224 0.287 107 I C -1.006 174.835 176.117 -0.460 0.000 1.008 107 I CA -1.565 59.551 61.300 -0.307 0.000 1.104 107 I CB 1.950 39.813 38.000 -0.228 0.000 1.264 107 I HN 0.558 8.401 8.210 -0.611 0.000 0.438 108 V N 3.093 122.846 119.914 -0.269 0.000 3.001 108 V HA 0.953 5.019 4.120 -0.309 -0.131 0.314 108 V C -2.364 173.687 176.094 -0.072 0.000 1.099 108 V CA -3.895 58.270 62.300 -0.225 0.000 0.989 108 V CB 3.690 35.371 31.823 -0.236 0.000 1.040 108 V HN 0.677 8.772 8.190 -0.159 0.000 0.434 109 A N 0.913 123.731 122.820 -0.004 0.000 2.301 109 A HA 0.571 5.104 4.320 0.039 -0.190 0.312 109 A C -1.190 176.332 177.584 -0.102 0.000 1.182 109 A CA -2.167 49.890 52.037 0.033 0.000 0.826 109 A CB 2.002 21.063 19.000 0.101 0.000 1.134 109 A HN 0.363 8.416 8.150 0.014 0.106 0.501 110 c N 2.196 120.703 118.600 -0.155 0.000 2.493 110 c HA 0.878 5.350 4.570 -0.471 -0.185 0.326 110 c C -0.546 173.272 174.090 -0.453 0.000 1.200 110 c CA -1.038 54.987 56.329 -0.507 0.000 1.739 110 c CB 2.630 44.514 42.510 -1.043 0.000 2.300 110 c HN 0.447 8.674 8.230 -0.005 0.000 0.500 111 E N -0.055 119.892 120.200 -0.422 0.000 2.430 111 E HA 0.167 4.628 4.350 0.184 0.000 0.279 111 E C -1.212 175.420 176.600 0.054 0.000 1.003 111 E CA -0.925 55.451 56.400 -0.041 0.000 0.801 111 E CB 4.918 34.621 29.700 0.005 0.000 1.313 111 E HN 0.610 8.691 8.360 -0.465 0.000 0.459 112 G N -0.234 108.685 108.800 0.199 0.000 2.725 112 G HA2 -0.339 3.684 3.960 0.105 0.000 0.220 112 G HA3 -0.339 3.668 3.960 0.079 0.000 0.220 112 G C -2.474 172.530 174.900 0.174 0.000 1.357 112 G CA -0.378 44.807 45.100 0.141 0.000 0.866 112 G HN 0.153 8.573 8.290 0.216 0.000 0.548 113 N N -0.688 118.066 118.700 0.089 0.000 2.519 113 N HA 0.235 5.084 4.740 0.087 -0.057 0.286 113 N C -1.846 173.690 175.510 0.044 0.000 1.079 113 N CA -1.794 51.295 53.050 0.065 0.000 0.878 113 N CB 1.082 39.589 38.487 0.032 0.000 1.375 113 N HN -0.030 8.388 8.380 0.063 0.000 0.514 114 P HA 0.085 4.538 4.420 0.055 0.000 0.269 114 P C -1.929 175.430 177.300 0.099 0.000 1.215 114 P CA -0.355 62.778 63.100 0.055 0.000 0.780 114 P CB 0.543 32.260 31.700 0.028 0.000 0.898 115 Y N 3.339 123.601 120.300 -0.063 0.000 2.539 115 Y HA -0.185 4.591 4.550 -0.069 -0.268 0.352 115 Y C -0.801 175.028 175.900 -0.118 0.000 1.004 115 Y CA 0.216 58.264 58.100 -0.088 0.000 1.278 115 Y CB 0.098 38.496 38.460 -0.104 0.000 1.136 115 Y HN -0.053 8.343 8.280 0.194 0.000 0.528 116 V N 2.607 122.354 119.914 -0.279 0.000 3.141 116 V HA 0.654 4.603 4.120 -0.285 0.000 0.312 116 V C -2.770 173.064 176.094 -0.433 0.000 1.157 116 V CA -4.769 57.347 62.300 -0.307 0.000 1.041 116 V CB 1.935 33.662 31.823 -0.159 0.000 1.071 116 V HN 0.182 8.242 8.190 -0.216 0.000 0.441 117 P HA 0.251 4.499 4.420 -0.569 -0.170 0.271 117 P C -0.243 176.658 177.300 -0.664 0.000 1.220 117 P CA 0.043 62.700 63.100 -0.739 0.000 0.768 117 P CB -0.052 30.874 31.700 -1.290 0.000 0.848 118 V N -5.702 113.998 119.914 -0.357 0.000 3.548 118 V HA 0.272 4.421 4.120 0.049 0.000 0.279 118 V C -0.962 175.294 176.094 0.271 0.000 1.446 118 V CA -0.820 61.470 62.300 -0.016 0.000 1.023 118 V CB 2.227 34.052 31.823 0.003 0.000 0.820 118 V HN 0.658 8.561 8.190 -0.300 0.106 0.438 119 H N -0.500 118.644 119.070 0.123 0.000 2.974 119 H HA 0.237 5.021 4.556 0.380 0.000 0.366 119 H C -2.644 172.832 175.328 0.245 0.000 1.155 119 H CA -0.540 55.657 56.048 0.248 0.000 1.186 119 H CB 3.273 33.096 29.762 0.101 0.000 1.799 119 H HN -0.854 7.451 8.280 0.042 0.000 0.541 120 F N 6.003 125.662 119.950 -0.484 0.000 2.391 120 F HA 0.096 4.463 4.527 -0.266 0.000 0.359 120 F C -1.594 173.719 175.800 -0.812 0.000 1.122 120 F CA -0.416 57.242 58.000 -0.569 0.000 1.120 120 F CB 1.315 39.715 39.000 -1.001 0.000 1.142 120 F HN 0.594 8.750 8.300 -0.240 0.000 0.483 121 D N 6.296 126.231 120.400 -0.776 0.000 2.269 121 D HA 0.040 4.537 4.640 -0.238 0.000 0.220 121 D C -1.039 175.124 176.300 -0.228 0.000 0.962 121 D CA 1.413 55.197 54.000 -0.359 0.000 0.884 121 D CB 2.944 43.670 40.800 -0.125 0.000 1.023 121 D HN 0.600 8.386 8.370 -0.808 0.100 0.484 122 A N -4.014 118.560 122.820 -0.410 0.000 2.544 122 A HA 0.319 4.679 4.320 0.067 0.000 0.291 122 A C -3.020 174.474 177.584 -0.150 0.000 1.055 122 A CA -0.017 51.944 52.037 -0.128 0.000 0.651 122 A CB 1.888 20.847 19.000 -0.069 0.000 1.296 122 A HN -0.443 7.240 8.150 -0.778 0.000 0.431 123 S N -0.094 115.662 115.700 0.092 0.000 2.502 123 S HA 0.957 5.628 4.470 0.071 -0.159 0.304 123 S C -0.726 173.926 174.600 0.088 0.000 1.097 123 S CA -1.456 56.820 58.200 0.127 0.000 1.045 123 S CB 2.461 65.797 63.200 0.227 0.000 1.019 123 S HN -0.011 8.372 8.310 0.120 0.000 0.481 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.166 4.120 0.077 0.000 0.244 124 V CA 0.000 62.358 62.300 0.097 0.000 1.235 124 V CB 0.000 31.851 31.823 0.046 0.000 1.184 124 V HN 0.000 8.264 8.190 0.123 0.000 0.556