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 3jw1_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 0.014 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 32.509 32.500 0.015 0.000 1.064 2 E N 1.832 122.045 120.200 0.022 0.000 2.255 2 E HA 0.189 4.556 4.350 0.029 0.000 0.256 2 E C -0.536 176.084 176.600 0.033 0.000 0.887 2 E CA 0.119 56.536 56.400 0.028 0.000 0.782 2 E CB 1.027 30.743 29.700 0.028 0.000 1.214 2 E HN 0.167 8.540 8.360 0.021 0.000 0.417 3 T N 2.693 117.269 114.554 0.036 0.000 2.855 3 T HA -0.050 4.321 4.350 0.034 0.000 0.314 3 T C 1.060 175.793 174.700 0.055 0.000 1.077 3 T CA -0.470 61.653 62.100 0.039 0.000 1.095 3 T CB 1.242 70.132 68.868 0.037 0.000 0.987 3 T HN -0.087 8.174 8.240 0.035 0.000 0.546 4 A N 2.981 125.833 122.820 0.053 0.000 1.940 4 A HA -0.301 4.069 4.320 0.083 0.000 0.219 4 A C 1.839 179.487 177.584 0.107 0.000 1.176 4 A CA 2.918 54.999 52.037 0.073 0.000 0.631 4 A CB -0.604 18.425 19.000 0.049 0.000 0.814 4 A HN 0.479 8.654 8.150 0.042 0.000 0.446 5 A N -1.587 121.279 122.820 0.076 0.000 1.898 5 A HA -0.069 4.466 4.320 0.092 -0.160 0.216 5 A C 2.295 179.975 177.584 0.160 0.000 1.181 5 A CA 2.644 54.737 52.037 0.094 0.000 0.620 5 A CB -0.565 18.458 19.000 0.039 0.000 0.819 5 A HN 0.147 8.320 8.150 0.053 0.009 0.442 6 A N -2.016 120.870 122.820 0.111 0.000 1.969 6 A HA -0.277 4.110 4.320 0.110 0.000 0.218 6 A C 1.727 179.375 177.584 0.106 0.000 1.169 6 A CA 2.861 54.959 52.037 0.102 0.000 0.635 6 A CB -0.775 18.263 19.000 0.064 0.000 0.810 6 A HN -0.270 7.851 8.150 0.086 0.080 0.445 7 K N 0.016 120.482 120.400 0.111 0.000 2.063 7 K HA -0.319 4.170 4.320 0.053 -0.138 0.208 7 K C 1.703 178.374 176.600 0.120 0.000 1.048 7 K CA 3.124 59.467 56.287 0.094 0.000 0.928 7 K CB -0.140 32.417 32.500 0.095 0.000 0.713 7 K HN -0.221 8.094 8.250 0.108 0.000 0.442 8 F N 0.160 120.164 119.950 0.089 0.000 2.186 8 F HA -0.354 4.333 4.527 0.266 0.000 0.299 8 F C 1.404 177.287 175.800 0.139 0.000 1.090 8 F CA 3.615 61.719 58.000 0.173 0.000 1.307 8 F CB 0.204 39.296 39.000 0.154 0.000 1.019 8 F HN -0.507 8.004 8.300 0.351 0.000 0.489 9 E N -0.961 119.359 120.200 0.200 0.000 2.051 9 E HA -0.480 3.934 4.350 0.106 0.000 0.192 9 E C 2.454 179.049 176.600 -0.009 0.000 0.991 9 E CA 3.307 59.769 56.400 0.103 0.000 0.799 9 E CB -0.399 29.388 29.700 0.145 0.000 0.748 9 E HN -0.479 7.974 8.360 0.287 0.079 0.449 10 R N -0.240 120.254 120.500 -0.010 0.000 2.075 10 R HA -0.359 3.979 4.340 -0.004 0.000 0.232 10 R C 2.739 178.989 176.300 -0.083 0.000 1.126 10 R CA 3.456 59.540 56.100 -0.027 0.000 0.963 10 R CB -0.093 30.196 30.300 -0.018 0.000 0.858 10 R HN -0.120 8.161 8.270 0.018 0.000 0.435 11 Q N -3.761 115.880 119.800 -0.265 0.000 2.172 11 Q HA -0.182 3.903 4.340 -0.426 0.000 0.200 11 Q C 1.270 176.719 176.000 -0.919 0.000 0.964 11 Q CA 2.860 58.292 55.803 -0.618 0.000 0.855 11 Q CB 0.721 28.919 28.738 -0.901 0.000 0.918 11 Q HN -0.094 8.030 8.270 -0.244 0.000 0.444 12 H N -8.016 110.783 119.070 -0.452 0.000 3.360 12 H HA 0.457 4.734 4.556 -0.740 -0.166 0.262 12 H C -1.111 174.046 175.328 -0.286 0.000 1.149 12 H CA -0.823 54.853 56.048 -0.621 0.000 1.181 12 H CB 2.825 31.976 29.762 -1.018 0.000 1.564 12 H HN -0.305 7.689 8.280 -0.477 0.000 0.565 13 M N 0.151 119.737 119.600 -0.023 0.000 2.180 13 M HA 0.355 4.865 4.480 0.051 0.000 0.350 13 M C -1.818 174.547 176.300 0.108 0.000 1.125 13 M CA -1.663 53.674 55.300 0.061 0.000 1.031 13 M CB 0.181 32.828 32.600 0.079 0.000 1.623 13 M HN -0.386 7.874 8.290 -0.050 0.000 0.451 14 D N 3.503 123.954 120.400 0.084 0.000 2.468 14 D HA 0.428 5.111 4.640 0.072 0.000 0.272 14 D C -0.239 176.170 176.300 0.182 0.000 1.221 14 D CA -0.922 53.143 54.000 0.109 0.000 0.860 14 D CB 1.254 42.140 40.800 0.142 0.000 1.190 14 D HN 0.566 8.959 8.370 0.039 0.000 0.509 15 S N 2.586 118.357 115.700 0.117 0.000 2.481 15 S HA -0.037 4.510 4.470 0.127 0.000 0.231 15 S C 0.961 175.617 174.600 0.094 0.000 0.996 15 S CA 2.305 60.571 58.200 0.110 0.000 0.942 15 S CB -0.047 63.201 63.200 0.080 0.000 0.768 15 S HN 0.261 8.626 8.310 0.092 0.000 0.520 16 S N -0.315 115.434 115.700 0.082 0.000 2.522 16 S HA -0.050 4.442 4.470 0.035 0.000 0.227 16 S C -0.027 174.589 174.600 0.027 0.000 0.986 16 S CA 1.681 59.908 58.200 0.045 0.000 0.929 16 S CB 0.740 63.958 63.200 0.031 0.000 0.769 16 S HN -0.460 8.005 8.310 0.090 -0.102 0.529 17 T N -0.907 113.669 114.554 0.037 0.000 2.906 17 T HA 0.316 4.626 4.350 -0.067 0.000 0.295 17 T C -0.680 173.959 174.700 -0.101 0.000 1.061 17 T CA -1.719 60.337 62.100 -0.072 0.000 1.000 17 T CB 3.060 71.821 68.868 -0.178 0.000 1.103 17 T HN -0.804 7.457 8.240 0.103 0.041 0.486 18 S N -1.570 114.041 115.700 -0.149 0.000 2.593 18 S HA -0.033 4.433 4.470 -0.007 0.000 0.217 18 S C -1.154 173.304 174.600 -0.236 0.000 0.966 18 S CA 0.737 58.876 58.200 -0.102 0.000 0.914 18 S CB 0.425 63.587 63.200 -0.063 0.000 0.776 18 S HN 0.222 8.443 8.310 -0.148 0.000 0.523 19 A N -1.879 120.593 122.820 -0.581 0.000 2.489 19 A HA 0.036 3.917 4.320 -0.732 0.000 0.293 19 A C -2.045 175.038 177.584 -0.835 0.000 1.004 19 A CA -0.301 51.338 52.037 -0.664 0.000 0.626 19 A CB 1.637 20.463 19.000 -0.289 0.000 1.345 19 A HN -0.721 6.982 8.150 -0.634 0.066 0.447 20 A N -1.544 120.837 122.820 -0.732 0.000 2.477 20 A HA 0.061 3.384 4.320 -1.663 0.000 0.246 20 A C 0.619 177.857 177.584 -0.576 0.000 1.078 20 A CA 0.145 51.585 52.037 -0.995 0.000 0.770 20 A CB 0.099 18.694 19.000 -0.675 0.000 1.011 20 A HN 0.225 8.147 8.150 -0.512 -0.080 0.494 21 S N 0.929 116.343 115.700 -0.476 0.000 2.383 21 S HA -0.218 4.162 4.470 -0.149 0.000 0.227 21 S C -0.102 174.476 174.600 -0.037 0.000 1.026 21 S CA 1.954 60.089 58.200 -0.107 0.000 0.981 21 S CB 0.402 63.667 63.200 0.109 0.000 0.818 21 S HN 0.222 8.120 8.310 -0.686 0.000 0.472 22 S N -3.706 112.007 115.700 0.022 0.000 2.656 22 S HA 0.139 4.610 4.470 0.001 0.000 0.265 22 S C -0.082 174.560 174.600 0.069 0.000 1.132 22 S CA -0.955 57.265 58.200 0.033 0.000 0.819 22 S CB 0.749 63.971 63.200 0.038 0.000 1.119 22 S HN -0.772 7.577 8.310 0.065 0.000 0.476 23 S N 1.120 116.849 115.700 0.048 0.000 2.381 23 S HA -0.403 4.101 4.470 0.056 0.000 0.230 23 S C 0.989 175.640 174.600 0.085 0.000 1.052 23 S CA 3.244 61.478 58.200 0.057 0.000 1.068 23 S CB -0.475 62.747 63.200 0.037 0.000 0.918 23 S HN 0.437 8.766 8.310 0.031 0.000 0.448 24 N N 0.238 118.984 118.700 0.076 0.000 2.322 24 N HA 0.056 4.837 4.740 0.068 0.000 0.194 24 N C 0.530 176.082 175.510 0.070 0.000 1.126 24 N CA -1.179 51.910 53.050 0.065 0.000 0.845 24 N CB -0.289 38.217 38.487 0.032 0.000 0.976 24 N HN -0.669 7.738 8.380 0.064 0.011 0.475 25 Y N 2.533 122.826 120.300 -0.013 0.000 2.040 25 Y HA -0.511 4.002 4.550 -0.062 0.000 0.275 25 Y C 1.291 177.164 175.900 -0.045 0.000 1.171 25 Y CA 4.858 62.933 58.100 -0.042 0.000 1.123 25 Y CB -0.068 38.367 38.460 -0.040 0.000 0.963 25 Y HN -0.261 7.968 8.280 0.223 0.185 0.493 26 c N -3.300 115.324 118.600 0.040 0.000 2.432 26 c HA -0.325 4.126 4.570 -0.199 0.000 0.277 26 c C 1.880 175.910 174.090 -0.101 0.000 1.249 26 c CA 3.619 59.915 56.329 -0.054 0.000 1.725 26 c CB -1.850 40.747 42.510 0.145 0.000 2.028 26 c HN -0.465 7.901 8.230 0.226 0.000 0.477 27 N N -0.767 117.953 118.700 0.034 0.000 2.094 27 N HA -0.351 4.484 4.740 0.158 0.000 0.191 27 N C 2.337 177.811 175.510 -0.059 0.000 1.023 27 N CA 3.407 56.493 53.050 0.060 0.000 0.857 27 N CB -0.643 37.888 38.487 0.073 0.000 1.013 27 N HN 0.159 8.586 8.380 0.078 0.000 0.426 28 Q N 0.198 119.922 119.800 -0.127 0.000 2.046 28 Q HA -0.275 3.996 4.340 -0.116 0.000 0.200 28 Q C 2.585 178.428 176.000 -0.261 0.000 0.975 28 Q CA 3.236 58.937 55.803 -0.169 0.000 0.836 28 Q CB 0.198 28.835 28.738 -0.169 0.000 0.896 28 Q HN -0.247 7.947 8.270 -0.123 0.003 0.428 29 M N -0.251 119.080 119.600 -0.448 0.000 2.156 29 M HA -0.063 4.117 4.480 -0.500 0.000 0.264 29 M C 2.649 178.785 176.300 -0.272 0.000 1.067 29 M CA 1.746 56.714 55.300 -0.553 0.000 1.131 29 M CB -0.127 31.780 32.600 -1.154 0.000 1.368 29 M HN 0.143 8.109 8.290 -0.540 0.000 0.416 30 M N -1.436 118.040 119.600 -0.206 0.000 2.159 30 M HA -0.355 4.077 4.480 -0.080 0.000 0.263 30 M C 1.964 178.213 176.300 -0.086 0.000 1.063 30 M CA 2.567 57.774 55.300 -0.155 0.000 1.110 30 M CB -1.614 30.745 32.600 -0.401 0.000 1.374 30 M HN 0.185 8.322 8.290 -0.255 0.000 0.411 31 K N 0.395 120.746 120.400 -0.082 0.000 1.984 31 K HA -0.230 4.076 4.320 -0.023 0.000 0.209 31 K C 3.289 179.852 176.600 -0.063 0.000 1.046 31 K CA 3.396 59.653 56.287 -0.050 0.000 0.934 31 K CB 0.112 32.585 32.500 -0.046 0.000 0.717 31 K HN -0.557 7.631 8.250 -0.100 0.001 0.438 32 S N -1.296 114.343 115.700 -0.101 0.000 2.423 32 S HA -0.138 4.289 4.470 -0.072 0.000 0.231 32 S C 1.752 176.304 174.600 -0.080 0.000 1.014 32 S CA 2.500 60.643 58.200 -0.095 0.000 0.965 32 S CB 0.106 63.229 63.200 -0.129 0.000 0.785 32 S HN -0.058 8.172 8.310 -0.133 0.000 0.495 33 R N -1.033 119.419 120.500 -0.080 0.000 2.335 33 R HA 0.225 4.539 4.340 -0.044 0.000 0.223 33 R C -0.851 175.431 176.300 -0.030 0.000 0.940 33 R CA -1.808 54.268 56.100 -0.040 0.000 1.086 33 R CB -0.971 29.341 30.300 0.021 0.000 1.073 33 R HN -0.213 7.999 8.270 -0.096 0.000 0.504 34 N N -3.136 115.547 118.700 -0.029 0.000 2.758 34 N HA -0.335 4.460 4.740 -0.006 -0.059 0.248 34 N C -0.453 175.051 175.510 -0.011 0.000 1.076 34 N CA 1.380 54.422 53.050 -0.013 0.000 0.696 34 N CB -2.050 36.431 38.487 -0.010 0.000 0.979 34 N HN -0.034 8.137 8.380 -0.035 0.187 0.550 35 L N -4.806 116.406 121.223 -0.018 0.000 2.416 35 L HA 0.073 4.392 4.340 -0.034 0.000 0.216 35 L C 0.801 177.687 176.870 0.026 0.000 1.098 35 L CA 1.435 56.259 54.840 -0.027 0.000 0.840 35 L CB -0.009 42.000 42.059 -0.083 0.000 0.981 35 L HN -0.119 8.098 8.230 -0.021 0.000 0.462 36 T N -5.623 108.968 114.554 0.062 0.000 3.248 36 T HA 0.161 4.792 4.350 0.159 -0.186 0.271 36 T C -0.177 174.639 174.700 0.195 0.000 1.005 36 T CA -1.652 60.533 62.100 0.142 0.000 0.902 36 T CB 0.061 69.027 68.868 0.163 0.000 1.102 36 T HN -0.562 7.705 8.240 0.046 0.000 0.548 37 K N 0.043 120.526 120.400 0.139 0.000 2.228 37 K HA -0.169 4.242 4.320 0.151 0.000 0.202 37 K C 0.399 177.134 176.600 0.226 0.000 1.051 37 K CA 2.240 58.617 56.287 0.151 0.000 0.960 37 K CB 0.187 32.732 32.500 0.076 0.000 0.743 37 K HN 0.242 8.488 8.250 0.094 0.061 0.458 38 D N -5.718 114.764 120.400 0.137 0.000 2.502 38 D HA 0.189 4.786 4.640 -0.072 0.000 0.232 38 D C -0.814 175.230 176.300 -0.426 0.000 1.137 38 D CA 0.364 54.316 54.000 -0.081 0.000 0.827 38 D CB 1.662 42.418 40.800 -0.073 0.000 1.141 38 D HN 0.269 8.679 8.370 0.108 0.025 0.517 39 R N -4.430 115.996 120.500 -0.124 0.000 2.728 39 R HA 0.177 4.352 4.340 -0.275 0.000 0.274 39 R C -2.445 173.975 176.300 0.200 0.000 1.032 39 R CA -1.043 55.002 56.100 -0.091 0.000 0.866 39 R CB 1.874 32.114 30.300 -0.100 0.000 1.263 39 R HN -0.789 7.522 8.270 0.070 0.000 0.475 40 c N 0.746 119.487 118.600 0.237 0.000 2.566 40 c HA 0.146 4.875 4.570 0.266 0.000 0.393 40 c C 1.103 175.297 174.090 0.173 0.000 1.309 40 c CA -0.344 56.116 56.329 0.219 0.000 1.801 40 c CB -1.911 40.685 42.510 0.144 0.000 2.493 40 c HN 0.418 8.786 8.230 0.230 0.000 0.575 41 K N 7.019 127.546 120.400 0.212 0.000 2.379 41 K HA 0.093 4.477 4.320 0.108 0.000 0.284 41 K C -0.588 176.147 176.600 0.225 0.000 1.044 41 K CA -1.030 55.351 56.287 0.157 0.000 0.974 41 K CB 1.249 33.797 32.500 0.080 0.000 0.962 41 K HN 0.259 8.653 8.250 0.240 0.000 0.474 42 P HA -0.146 4.544 4.420 0.104 -0.208 0.216 42 P C -0.779 176.624 177.300 0.173 0.000 1.153 42 P CA 1.694 64.870 63.100 0.126 0.000 0.848 42 P CB 0.497 32.241 31.700 0.072 0.000 0.787 43 V N -6.032 113.959 119.914 0.130 0.000 2.932 43 V HA 0.616 5.056 4.120 0.149 -0.231 0.307 43 V C -2.193 173.896 176.094 -0.008 0.000 1.147 43 V CA -3.068 59.287 62.300 0.093 0.000 0.951 43 V CB 3.555 35.417 31.823 0.065 0.000 1.031 43 V HN -0.769 7.481 8.190 0.099 0.000 0.426 44 N N 6.701 125.332 118.700 -0.115 0.000 2.406 44 N HA 0.287 4.886 4.740 -0.236 0.000 0.283 44 N C -2.431 172.810 175.510 -0.448 0.000 1.074 44 N CA -0.175 52.693 53.050 -0.304 0.000 0.916 44 N CB 4.119 42.332 38.487 -0.457 0.000 1.639 44 N HN 0.380 8.705 8.380 -0.091 0.000 0.485 45 T N 6.462 120.654 114.554 -0.604 0.000 2.794 45 T HA 0.714 4.984 4.350 -0.470 -0.202 0.280 45 T C -1.278 172.932 174.700 -0.818 0.000 0.987 45 T CA 0.014 61.681 62.100 -0.722 0.000 0.993 45 T CB 1.152 69.281 68.868 -1.231 0.000 0.939 45 T HN -0.018 7.888 8.240 -0.556 0.000 0.449 46 F N 5.650 125.415 119.950 -0.310 0.000 2.469 46 F HA 0.386 4.924 4.527 -0.289 -0.185 0.332 46 F C -1.007 174.513 175.800 -0.467 0.000 1.103 46 F CA -1.346 56.467 58.000 -0.311 0.000 0.979 46 F CB 2.976 41.886 39.000 -0.151 0.000 1.137 46 F HN 0.489 8.692 8.300 -0.163 0.000 0.463 47 V N 1.795 121.583 119.914 -0.210 0.000 2.398 47 V HA 0.190 4.170 4.120 -0.234 0.000 0.286 47 V C -0.552 175.382 176.094 -0.267 0.000 1.026 47 V CA -0.797 61.380 62.300 -0.206 0.000 0.868 47 V CB 1.584 33.429 31.823 0.036 0.000 0.982 47 V HN 0.904 9.037 8.190 -0.094 0.000 0.443 48 H N 7.972 127.090 119.070 0.080 0.000 2.553 48 H HA 0.454 5.268 4.556 0.050 -0.228 0.222 48 H C -0.713 174.642 175.328 0.046 0.000 1.779 48 H CA -2.194 53.882 56.048 0.045 0.000 1.241 48 H CB -1.793 27.968 29.762 -0.002 0.000 1.647 48 H HN 0.490 8.664 8.280 -0.178 0.000 0.523 49 E N -1.669 118.599 120.200 0.113 0.000 2.446 49 E HA 0.377 4.783 4.350 0.092 0.000 0.276 49 E C -1.178 175.476 176.600 0.090 0.000 0.969 49 E CA -1.696 54.761 56.400 0.096 0.000 0.800 49 E CB 4.348 34.101 29.700 0.088 0.000 1.341 49 E HN -0.834 7.529 8.360 0.094 0.053 0.460 50 S N -0.353 115.393 115.700 0.075 0.000 2.573 50 S HA -0.101 4.410 4.470 0.069 0.000 0.277 50 S C 1.210 175.858 174.600 0.081 0.000 1.346 50 S CA 0.011 58.253 58.200 0.070 0.000 1.034 50 S CB 0.950 64.183 63.200 0.055 0.000 0.879 50 S HN 0.632 8.983 8.310 0.068 0.000 0.528 51 L N 3.123 124.396 121.223 0.082 0.000 2.079 51 L HA -0.209 4.206 4.340 0.126 0.000 0.210 51 L C 1.566 178.478 176.870 0.069 0.000 1.081 51 L CA 3.114 58.011 54.840 0.095 0.000 0.752 51 L CB -0.655 41.458 42.059 0.089 0.000 0.896 51 L HN 0.660 8.935 8.230 0.075 0.000 0.433 52 A N -2.657 120.193 122.820 0.051 0.000 1.930 52 A HA -0.169 4.329 4.320 0.026 -0.162 0.217 52 A C 2.290 179.893 177.584 0.031 0.000 1.175 52 A CA 2.814 54.871 52.037 0.034 0.000 0.627 52 A CB -0.978 18.040 19.000 0.030 0.000 0.815 52 A HN 0.193 8.365 8.150 0.051 0.008 0.443 53 D N -1.166 119.260 120.400 0.044 0.000 2.144 53 D HA -0.190 4.472 4.640 0.037 0.000 0.200 53 D C 2.002 178.326 176.300 0.040 0.000 0.978 53 D CA 3.058 57.084 54.000 0.044 0.000 0.833 53 D CB -0.131 40.701 40.800 0.053 0.000 0.961 53 D HN -0.434 7.966 8.370 0.051 0.000 0.470 54 V N -0.482 119.468 119.914 0.060 0.000 2.379 54 V HA -0.385 3.769 4.120 0.057 0.000 0.245 54 V C 2.351 178.435 176.094 -0.017 0.000 1.044 54 V CA 3.542 65.880 62.300 0.062 0.000 1.036 54 V CB 0.259 32.184 31.823 0.171 0.000 0.664 54 V HN -0.648 7.587 8.190 0.075 0.000 0.453 55 Q N -0.199 119.588 119.800 -0.022 0.000 2.181 55 Q HA -0.354 3.904 4.340 -0.138 0.000 0.205 55 Q C 2.403 178.347 176.000 -0.093 0.000 0.980 55 Q CA 3.160 58.915 55.803 -0.080 0.000 0.862 55 Q CB -0.228 28.483 28.738 -0.045 0.000 0.905 55 Q HN 0.109 8.386 8.270 0.012 0.000 0.429 56 A N -1.208 121.581 122.820 -0.052 0.000 2.070 56 A HA -0.226 4.063 4.320 -0.052 0.000 0.220 56 A C 1.333 178.860 177.584 -0.095 0.000 1.159 56 A CA 2.568 54.575 52.037 -0.051 0.000 0.656 56 A CB -0.642 18.354 19.000 -0.007 0.000 0.800 56 A HN -0.367 7.754 8.150 -0.026 0.013 0.453 57 V N -1.975 117.873 119.914 -0.111 0.000 2.594 57 V HA -0.535 3.492 4.120 -0.155 0.000 0.253 57 V C 1.334 177.291 176.094 -0.228 0.000 1.069 57 V CA 3.867 66.081 62.300 -0.144 0.000 1.082 57 V CB -0.310 31.451 31.823 -0.102 0.000 0.680 57 V HN -0.503 7.488 8.190 -0.090 0.145 0.469 58 c N -1.875 116.533 118.600 -0.321 0.000 2.466 58 c HA -0.124 3.897 4.570 -0.916 0.000 0.283 58 c C 1.217 174.913 174.090 -0.656 0.000 1.472 58 c CA 1.392 57.347 56.329 -0.624 0.000 1.765 58 c CB -2.040 40.182 42.510 -0.480 0.000 1.724 58 c HN -0.342 7.710 8.230 -0.265 0.019 0.560 59 S N -1.498 114.009 115.700 -0.321 0.000 2.554 59 S HA 0.124 4.490 4.470 -0.173 0.000 0.226 59 S C 0.049 174.600 174.600 -0.081 0.000 0.980 59 S CA 1.095 59.197 58.200 -0.165 0.000 0.939 59 S CB 1.097 64.257 63.200 -0.068 0.000 0.832 59 S HN -0.313 7.682 8.310 -0.246 0.168 0.486 60 Q N 1.312 121.017 119.800 -0.157 0.000 3.065 60 Q HA 0.096 4.256 4.340 -0.299 0.000 0.207 60 Q C -0.456 175.465 176.000 -0.133 0.000 1.165 60 Q CA -0.440 55.128 55.803 -0.390 0.000 0.371 60 Q CB 1.598 29.803 28.738 -0.888 0.000 5.665 60 Q HN -0.390 7.615 8.270 -0.193 0.149 0.313 61 K N 1.464 121.682 120.400 -0.303 0.000 2.338 61 K HA -0.105 4.274 4.320 0.098 0.000 0.290 61 K C -0.803 175.781 176.600 -0.027 0.000 1.069 61 K CA -0.257 56.019 56.287 -0.017 0.000 0.941 61 K CB 0.241 32.739 32.500 -0.004 0.000 1.023 61 K HN -0.490 7.412 8.250 -0.580 0.000 0.477 62 N N 7.170 125.835 118.700 -0.058 0.000 2.475 62 N HA 0.116 4.492 4.740 -0.919 -0.188 0.267 62 N C -0.599 174.748 175.510 -0.272 0.000 1.169 62 N CA 0.259 53.063 53.050 -0.411 0.000 0.947 62 N CB 0.770 39.109 38.487 -0.246 0.000 1.061 62 N HN 0.298 8.697 8.380 0.031 0.000 0.466 63 V N 0.938 120.655 119.914 -0.329 0.000 3.130 63 V HA 0.450 4.480 4.120 -0.150 0.000 0.310 63 V C -1.974 174.007 176.094 -0.188 0.000 1.158 63 V CA -2.646 59.537 62.300 -0.195 0.000 1.029 63 V CB 4.042 35.778 31.823 -0.146 0.000 1.057 63 V HN -0.012 7.903 8.190 -0.459 0.000 0.436 64 A N 0.114 122.862 122.820 -0.120 0.000 2.488 64 A HA 0.026 4.408 4.320 -0.099 -0.121 0.249 64 A C 0.559 178.095 177.584 -0.079 0.000 1.083 64 A CA -0.004 51.977 52.037 -0.092 0.000 0.768 64 A CB -0.086 18.877 19.000 -0.062 0.000 1.017 64 A HN 0.010 8.100 8.150 -0.100 0.000 0.496 65 c N 3.825 122.386 118.600 -0.065 0.000 2.705 65 c HA -0.130 4.564 4.570 -0.024 -0.139 0.382 65 c C 2.536 176.620 174.090 -0.009 0.000 1.322 65 c CA -0.045 56.269 56.329 -0.026 0.000 2.290 65 c CB 0.000 42.505 42.510 -0.009 0.000 2.650 65 c HN 0.056 8.243 8.230 -0.071 0.000 0.695 66 K N 3.132 123.544 120.400 0.020 0.000 2.152 66 K HA -0.270 4.055 4.320 0.008 0.000 0.206 66 K C 0.920 177.529 176.600 0.015 0.000 1.048 66 K CA 2.528 58.828 56.287 0.021 0.000 0.933 66 K CB -0.454 32.073 32.500 0.046 0.000 0.721 66 K HN 0.410 9.153 8.250 0.045 -0.466 0.447 67 N N -3.971 114.736 118.700 0.011 0.000 2.398 67 N HA -0.029 4.713 4.740 0.003 0.000 0.188 67 N C 0.565 176.067 175.510 -0.014 0.000 1.122 67 N CA -0.548 52.501 53.050 -0.003 0.000 0.866 67 N CB -0.766 37.712 38.487 -0.015 0.000 0.970 67 N HN -0.476 7.894 8.380 0.016 0.019 0.462 68 G N 0.062 108.851 108.800 -0.018 0.000 2.195 68 G HA2 -0.450 3.495 3.960 -0.025 0.000 0.246 68 G HA3 -0.450 3.498 3.960 -0.020 0.000 0.246 68 G C -0.177 174.705 174.900 -0.031 0.000 0.984 68 G CA -0.012 45.074 45.100 -0.023 0.000 0.633 68 G HN -0.015 8.075 8.290 -0.016 0.190 0.525 69 Q N -0.338 119.441 119.800 -0.035 0.000 2.524 69 Q HA 0.042 4.362 4.340 -0.032 0.000 0.246 69 Q C 0.216 176.186 176.000 -0.050 0.000 1.063 69 Q CA 0.610 56.389 55.803 -0.039 0.000 0.945 69 Q CB 0.630 29.340 28.738 -0.046 0.000 1.292 69 Q HN -0.219 8.273 8.270 -0.035 -0.244 0.518 70 T N -4.245 110.281 114.554 -0.046 0.000 3.174 70 T HA 0.206 4.498 4.350 -0.096 0.000 0.269 70 T C -0.604 174.045 174.700 -0.085 0.000 1.017 70 T CA -0.034 62.023 62.100 -0.071 0.000 0.899 70 T CB -0.344 68.494 68.868 -0.051 0.000 1.077 70 T HN 0.263 8.485 8.240 -0.030 0.000 0.552 71 N N -0.294 118.383 118.700 -0.039 0.000 2.327 71 N HA 0.059 4.868 4.740 0.114 0.000 0.231 71 N C -1.966 173.535 175.510 -0.016 0.000 1.130 71 N CA -0.681 52.402 53.050 0.056 0.000 0.845 71 N CB -0.714 37.857 38.487 0.141 0.000 1.073 71 N HN -0.033 8.328 8.380 -0.032 0.000 0.496 72 c N -1.144 117.318 118.600 -0.231 0.000 2.351 72 c HA 0.858 5.604 4.570 -0.052 -0.207 0.359 72 c C -0.861 172.852 174.090 -0.628 0.000 1.193 72 c CA 0.356 56.546 56.329 -0.231 0.000 2.270 72 c CB 1.889 44.314 42.510 -0.142 0.000 2.369 72 c HN -0.665 7.344 8.230 -0.249 0.072 0.553 73 Y N -1.009 119.220 120.300 -0.117 0.000 2.433 73 Y HA 0.480 5.190 4.550 -0.113 -0.227 0.337 73 Y C -1.743 174.057 175.900 -0.168 0.000 1.026 73 Y CA -1.263 56.756 58.100 -0.134 0.000 1.037 73 Y CB 3.991 42.367 38.460 -0.139 0.000 1.245 73 Y HN 0.700 8.975 8.280 -0.009 0.000 0.443 74 Q N 3.986 123.748 119.800 -0.062 0.000 2.271 74 Q HA 0.753 5.254 4.340 -0.080 -0.210 0.258 74 Q C -0.237 175.691 176.000 -0.120 0.000 0.936 74 Q CA -2.536 53.215 55.803 -0.086 0.000 0.909 74 Q CB 3.695 32.377 28.738 -0.094 0.000 1.253 74 Q HN 0.747 8.969 8.270 -0.080 0.000 0.440 75 S N 6.012 121.686 115.700 -0.042 0.000 2.549 75 S HA 0.139 4.706 4.470 -0.137 -0.180 0.283 75 S C 1.254 175.929 174.600 0.125 0.000 1.320 75 S CA -0.080 58.109 58.200 -0.019 0.000 1.058 75 S CB 0.830 64.066 63.200 0.060 0.000 0.882 75 S HN 0.237 8.544 8.310 -0.005 0.000 0.498 76 Y N 5.060 125.446 120.300 0.143 0.000 2.200 76 Y HA -0.221 4.393 4.550 0.107 0.000 0.290 76 Y C 1.125 177.179 175.900 0.257 0.000 1.137 76 Y CA 2.516 60.704 58.100 0.147 0.000 1.163 76 Y CB 0.030 38.541 38.460 0.085 0.000 0.988 76 Y HN 0.368 8.928 8.280 -0.045 -0.307 0.518 77 S N -1.807 114.088 115.700 0.325 0.000 2.646 77 S HA 0.257 4.827 4.470 0.167 0.000 0.276 77 S C -0.689 173.899 174.600 -0.020 0.000 1.222 77 S CA -0.278 58.018 58.200 0.161 0.000 1.014 77 S CB 1.317 64.581 63.200 0.106 0.000 0.991 77 S HN -0.332 8.143 8.310 0.275 0.000 0.533 78 T N -1.463 112.950 114.554 -0.234 0.000 2.874 78 T HA -0.063 4.123 4.350 -0.431 -0.095 0.281 78 T C -0.884 173.758 174.700 -0.096 0.000 0.994 78 T CA -0.411 61.487 62.100 -0.336 0.000 1.015 78 T CB 0.975 69.623 68.868 -0.367 0.000 1.028 78 T HN 0.024 8.157 8.240 -0.179 0.000 0.523 79 M N 0.730 120.302 119.600 -0.046 0.000 2.572 79 M HA 0.248 4.856 4.480 0.024 -0.114 0.299 79 M C -1.387 174.938 176.300 0.040 0.000 1.205 79 M CA -0.748 54.565 55.300 0.022 0.000 0.876 79 M CB 5.012 37.648 32.600 0.059 0.000 1.728 79 M HN 0.560 8.715 8.290 -0.057 0.101 0.458 80 S N 2.244 117.984 115.700 0.067 0.000 2.481 80 S HA 0.373 5.037 4.470 0.078 -0.148 0.276 80 S C -0.542 174.141 174.600 0.139 0.000 1.247 80 S CA -0.421 57.840 58.200 0.102 0.000 1.053 80 S CB 0.283 63.556 63.200 0.121 0.000 0.925 80 S HN 0.219 8.914 8.310 0.071 -0.342 0.491 81 I N 1.651 122.300 120.570 0.132 0.000 2.969 81 I HA 1.044 5.336 4.170 -0.037 -0.144 0.307 81 I C -1.969 174.226 176.117 0.130 0.000 1.149 81 I CA -2.427 58.914 61.300 0.068 0.000 1.008 81 I CB 4.781 42.800 38.000 0.031 0.000 1.232 81 I HN 0.527 8.805 8.210 0.114 0.000 0.435 82 T N 4.146 118.762 114.554 0.103 0.000 2.809 82 T HA 0.538 5.148 4.350 0.122 -0.187 0.284 82 T C -1.299 173.457 174.700 0.093 0.000 0.992 82 T CA -0.600 61.597 62.100 0.160 0.000 0.957 82 T CB 1.742 70.794 68.868 0.307 0.000 0.942 82 T HN 0.422 8.666 8.240 0.007 0.000 0.439 83 D N 7.685 128.121 120.400 0.061 0.000 2.280 83 D HA 0.294 4.902 4.640 -0.054 0.000 0.243 83 D C -1.127 175.225 176.300 0.087 0.000 1.129 83 D CA -0.091 53.922 54.000 0.021 0.000 0.848 83 D CB 1.086 41.902 40.800 0.026 0.000 1.107 83 D HN -0.011 8.400 8.370 0.068 0.000 0.471 84 c N 4.635 123.275 118.600 0.066 0.000 2.285 84 c HA 0.614 5.487 4.570 0.194 -0.186 0.335 84 c C -0.844 173.387 174.090 0.235 0.000 1.267 84 c CA -1.196 55.212 56.329 0.131 0.000 1.762 84 c CB 0.298 42.775 42.510 -0.054 0.000 2.365 84 c HN 0.497 8.719 8.230 -0.013 0.000 0.527 85 R N 3.942 124.645 120.500 0.339 0.000 2.532 85 R HA 0.598 5.250 4.340 0.253 -0.161 0.297 85 R C -1.241 175.152 176.300 0.155 0.000 0.984 85 R CA -1.537 54.711 56.100 0.246 0.000 0.884 85 R CB 4.146 34.520 30.300 0.123 0.000 1.182 85 R HN 0.041 8.506 8.270 0.325 0.000 0.442 86 E N 7.971 128.160 120.200 -0.019 0.000 2.467 86 E HA -0.076 4.065 4.350 -0.692 -0.206 0.264 86 E C 0.509 177.019 176.600 -0.149 0.000 1.020 86 E CA 1.590 57.797 56.400 -0.321 0.000 0.945 86 E CB 0.698 30.238 29.700 -0.266 0.000 0.942 86 E HN -0.226 8.166 8.360 0.054 0.000 0.449 87 T N 1.672 116.119 114.554 -0.178 0.000 2.849 87 T HA 0.190 4.507 4.350 -0.054 0.000 0.276 87 T C 1.712 176.365 174.700 -0.079 0.000 0.971 87 T CA -1.829 60.218 62.100 -0.089 0.000 0.949 87 T CB 0.992 69.816 68.868 -0.074 0.000 1.093 87 T HN -0.046 8.038 8.240 -0.260 0.000 0.545 88 G N -0.281 108.491 108.800 -0.047 0.000 2.484 88 G HA2 -0.102 3.838 3.960 -0.034 0.000 0.218 88 G HA3 -0.102 3.843 3.960 -0.025 0.000 0.218 88 G C 0.393 175.270 174.900 -0.039 0.000 1.130 88 G CA 1.078 46.156 45.100 -0.036 0.000 0.784 88 G HN 0.441 8.709 8.290 -0.037 0.000 0.543 89 S N 0.137 115.810 115.700 -0.046 0.000 2.496 89 S HA -0.109 4.342 4.470 -0.033 0.000 0.224 89 S C 0.964 175.530 174.600 -0.057 0.000 0.996 89 S CA 0.234 58.408 58.200 -0.043 0.000 0.927 89 S CB 0.561 63.738 63.200 -0.037 0.000 0.774 89 S HN -0.561 7.695 8.310 -0.049 0.024 0.524 90 S N 4.253 119.899 115.700 -0.090 0.000 2.596 90 S HA -0.307 4.229 4.470 -0.115 -0.135 0.298 90 S C -1.426 173.135 174.600 -0.065 0.000 1.255 90 S CA 1.850 59.980 58.200 -0.118 0.000 1.083 90 S CB 0.311 63.376 63.200 -0.225 0.000 0.837 90 S HN -0.591 7.518 8.310 -0.101 0.140 0.499 91 K N 7.965 128.340 120.400 -0.041 0.000 2.616 91 K HA 0.182 4.518 4.320 0.027 0.000 0.255 91 K C -1.715 174.904 176.600 0.031 0.000 0.995 91 K CA -0.601 55.691 56.287 0.009 0.000 0.860 91 K CB 2.595 35.098 32.500 0.006 0.000 1.264 91 K HN -0.269 7.949 8.250 -0.053 0.000 0.451 92 Y N 8.250 128.540 120.300 -0.016 0.000 2.969 92 Y HA -0.192 4.358 4.550 0.001 0.000 0.339 92 Y C -1.154 174.744 175.900 -0.004 0.000 1.272 92 Y CA 0.215 58.313 58.100 -0.004 0.000 1.577 92 Y CB 0.366 38.828 38.460 0.003 0.000 1.234 92 Y HN 0.579 8.985 8.280 0.210 0.000 0.590 93 P HA 0.145 3.190 4.420 -2.292 0.000 0.255 93 P C -1.702 175.313 177.300 -0.475 0.000 1.248 93 P CA 0.240 62.657 63.100 -1.139 0.000 0.807 93 P CB 0.971 32.167 31.700 -0.840 0.000 1.150 94 N N 1.976 120.532 118.700 -0.241 0.000 3.234 94 N HA 0.195 4.855 4.740 -0.133 0.000 0.272 94 N C -1.081 174.375 175.510 -0.089 0.000 1.254 94 N CA -0.643 52.327 53.050 -0.133 0.000 1.087 94 N CB -0.255 38.175 38.487 -0.094 0.000 1.356 94 N HN -0.202 7.993 8.380 -0.197 0.066 0.511 95 c N 1.554 120.116 118.600 -0.063 0.000 2.662 95 c HA 0.142 4.649 4.570 -0.105 0.000 0.420 95 c C 0.228 174.276 174.090 -0.070 0.000 1.314 95 c CA -0.178 56.122 56.329 -0.050 0.000 1.963 95 c CB -1.334 41.243 42.510 0.111 0.000 2.686 95 c HN -0.059 8.091 8.230 -0.068 0.039 0.609 96 A N 4.141 126.808 122.820 -0.256 0.000 2.455 96 A HA 0.437 4.896 4.320 -0.020 -0.150 0.300 96 A C -2.318 174.992 177.584 -0.456 0.000 1.040 96 A CA -0.632 51.297 52.037 -0.180 0.000 0.697 96 A CB 3.210 22.143 19.000 -0.112 0.000 1.265 96 A HN 0.186 8.093 8.150 -0.404 0.000 0.407 97 Y N 0.706 121.016 120.300 0.018 0.000 2.499 97 Y HA 0.486 5.364 4.550 0.029 -0.311 0.347 97 Y C -0.411 175.512 175.900 0.038 0.000 0.987 97 Y CA -1.022 57.097 58.100 0.031 0.000 1.044 97 Y CB 4.872 43.356 38.460 0.041 0.000 1.245 97 Y HN 0.324 9.001 8.280 0.163 -0.298 0.461 98 K N 1.662 122.167 120.400 0.175 0.000 2.143 98 K HA 0.265 4.655 4.320 0.117 0.000 0.272 98 K C -1.142 175.560 176.600 0.170 0.000 1.001 98 K CA -1.768 54.600 56.287 0.136 0.000 0.915 98 K CB 2.800 35.350 32.500 0.084 0.000 1.047 98 K HN 0.519 8.860 8.250 0.152 0.000 0.458 99 T N 7.955 122.596 114.554 0.145 0.000 2.743 99 T HA 0.226 4.690 4.350 0.190 0.000 0.292 99 T C -0.580 174.180 174.700 0.100 0.000 0.972 99 T CA 0.037 62.231 62.100 0.157 0.000 0.967 99 T CB 0.918 69.892 68.868 0.177 0.000 0.926 99 T HN 0.274 8.587 8.240 0.122 0.000 0.459 100 T N 9.005 123.616 114.554 0.095 0.000 2.809 100 T HA 0.274 4.653 4.350 0.050 0.000 0.296 100 T C -1.508 173.224 174.700 0.053 0.000 1.015 100 T CA -0.296 61.841 62.100 0.062 0.000 0.954 100 T CB 1.275 70.179 68.868 0.059 0.000 0.950 100 T HN 0.151 8.459 8.240 0.113 0.000 0.450 101 Q N 6.308 126.124 119.800 0.026 0.000 2.288 101 Q HA 0.263 4.766 4.340 0.031 -0.145 0.254 101 Q C -0.920 175.095 176.000 0.026 0.000 0.932 101 Q CA 0.274 56.086 55.803 0.016 0.000 0.902 101 Q CB 1.192 29.914 28.738 -0.026 0.000 1.203 101 Q HN 0.547 8.827 8.270 0.017 0.000 0.415 102 A N 3.185 126.028 122.820 0.038 0.000 2.609 102 A HA 0.268 4.604 4.320 0.026 0.000 0.291 102 A C -2.763 174.842 177.584 0.035 0.000 1.096 102 A CA -0.518 51.540 52.037 0.035 0.000 0.684 102 A CB 3.268 22.294 19.000 0.044 0.000 1.282 102 A HN 0.441 8.622 8.150 0.052 0.000 0.412 103 N N 0.283 118.994 118.700 0.019 0.000 2.573 103 N HA 0.768 5.751 4.740 0.010 -0.238 0.262 103 N C -0.694 174.801 175.510 -0.026 0.000 1.029 103 N CA -0.409 52.641 53.050 -0.000 0.000 0.882 103 N CB 1.978 40.458 38.487 -0.012 0.000 1.204 103 N HN 0.262 8.652 8.380 0.016 0.000 0.519 104 K N 1.202 121.587 120.400 -0.025 0.000 2.466 104 K HA 0.314 4.588 4.320 -0.076 0.000 0.260 104 K C -1.454 175.091 176.600 -0.092 0.000 1.011 104 K CA -2.111 54.154 56.287 -0.037 0.000 0.871 104 K CB 4.438 36.974 32.500 0.060 0.000 1.404 104 K HN -0.086 8.164 8.250 -0.001 0.000 0.450 105 H N 0.095 119.195 119.070 0.051 0.000 2.732 105 H HA 0.237 4.817 4.556 0.040 0.000 0.351 105 H C 0.791 176.131 175.328 0.018 0.000 1.090 105 H CA 1.472 57.540 56.048 0.034 0.000 1.431 105 H CB 0.316 30.092 29.762 0.022 0.000 1.447 105 H HN 0.361 8.671 8.280 0.051 0.000 0.582 106 I N -2.871 117.754 120.570 0.092 0.000 2.577 106 I HA 0.568 4.819 4.170 -0.050 -0.110 0.305 106 I C -1.676 174.340 176.117 -0.168 0.000 0.986 106 I CA -1.406 59.865 61.300 -0.048 0.000 1.189 106 I CB 2.409 40.408 38.000 -0.002 0.000 1.355 106 I HN 0.068 8.333 8.210 0.092 0.000 0.476 107 I N 2.289 122.627 120.570 -0.388 0.000 2.418 107 I HA 0.730 5.009 4.170 -0.216 -0.238 0.287 107 I C -0.698 175.121 176.117 -0.497 0.000 1.008 107 I CA -1.567 59.534 61.300 -0.331 0.000 1.104 107 I CB 1.539 39.396 38.000 -0.237 0.000 1.264 107 I HN 0.218 8.079 8.210 -0.582 0.000 0.438 108 V N 0.993 120.730 119.914 -0.296 0.000 2.864 108 V HA 0.896 4.922 4.120 -0.354 -0.119 0.314 108 V C -2.001 174.044 176.094 -0.081 0.000 1.073 108 V CA -3.799 58.345 62.300 -0.259 0.000 0.956 108 V CB 4.073 35.730 31.823 -0.276 0.000 1.023 108 V HN 0.315 8.392 8.190 -0.188 0.000 0.435 109 A N 0.972 123.807 122.820 0.025 0.000 2.301 109 A HA 0.467 4.985 4.320 0.044 -0.171 0.298 109 A C -1.182 176.336 177.584 -0.110 0.000 1.185 109 A CA -1.798 50.272 52.037 0.056 0.000 0.830 109 A CB 1.379 20.481 19.000 0.170 0.000 1.112 109 A HN 0.026 8.228 8.150 0.088 0.000 0.508 110 c N 3.604 122.090 118.600 -0.189 0.000 2.456 110 c HA 0.804 5.272 4.570 -0.487 -0.189 0.325 110 c C -0.918 172.817 174.090 -0.591 0.000 1.217 110 c CA -0.800 55.196 56.329 -0.555 0.000 1.687 110 c CB 2.042 43.951 42.510 -1.001 0.000 2.270 110 c HN 0.315 8.499 8.230 -0.077 0.000 0.499 111 E N 0.452 120.360 120.200 -0.486 0.000 2.433 111 E HA 0.162 4.494 4.350 -0.029 0.000 0.278 111 E C -1.229 175.339 176.600 -0.052 0.000 0.976 111 E CA -0.925 55.379 56.400 -0.160 0.000 0.793 111 E CB 5.087 34.750 29.700 -0.063 0.000 1.311 111 E HN 0.255 8.339 8.360 -0.460 0.000 0.460 112 G N -0.261 108.605 108.800 0.111 0.000 2.631 112 G HA2 -0.336 3.668 3.960 0.074 0.000 0.504 112 G HA3 -0.336 3.651 3.960 0.045 0.000 0.504 112 G C -2.541 172.445 174.900 0.144 0.000 1.306 112 G CA -0.421 44.733 45.100 0.089 0.000 0.897 112 G HN 0.074 8.463 8.290 0.165 0.000 0.520 113 N N -0.839 117.908 118.700 0.080 0.000 2.607 113 N HA 0.287 5.077 4.740 0.083 0.000 0.271 113 N C -1.771 173.761 175.510 0.038 0.000 1.142 113 N CA -1.873 51.215 53.050 0.063 0.000 0.810 113 N CB 0.386 38.896 38.487 0.039 0.000 1.306 113 N HN -0.097 8.317 8.380 0.056 0.000 0.536 114 P HA 0.021 4.475 4.420 0.056 0.000 0.272 114 P C -2.263 175.089 177.300 0.087 0.000 1.230 114 P CA -0.263 62.868 63.100 0.052 0.000 0.788 114 P CB 1.399 33.115 31.700 0.026 0.000 0.949 115 Y N 1.753 122.011 120.300 -0.069 0.000 2.535 115 Y HA -0.071 4.705 4.550 -0.074 -0.271 0.349 115 Y C -1.262 174.560 175.900 -0.129 0.000 0.992 115 Y CA -0.259 57.785 58.100 -0.093 0.000 1.248 115 Y CB -0.520 37.876 38.460 -0.106 0.000 1.124 115 Y HN -0.136 8.250 8.280 0.177 0.000 0.520 116 V N 1.064 120.822 119.914 -0.260 0.000 3.126 116 V HA 0.681 4.641 4.120 -0.266 0.000 0.314 116 V C -2.638 173.213 176.094 -0.405 0.000 1.138 116 V CA -4.663 57.472 62.300 -0.276 0.000 1.034 116 V CB 2.398 34.129 31.823 -0.153 0.000 1.075 116 V HN -0.059 7.976 8.190 -0.258 0.000 0.442 117 P HA 0.146 4.388 4.420 -0.576 -0.167 0.276 117 P C -0.085 176.845 177.300 -0.617 0.000 1.235 117 P CA 0.109 62.778 63.100 -0.719 0.000 0.772 117 P CB 0.081 31.031 31.700 -1.250 0.000 0.871 118 V N -6.672 113.047 119.914 -0.325 0.000 3.548 118 V HA 0.343 4.498 4.120 0.057 0.000 0.279 118 V C -1.018 175.246 176.094 0.285 0.000 1.446 118 V CA -1.062 61.237 62.300 -0.003 0.000 1.023 118 V CB 2.347 34.166 31.823 -0.007 0.000 0.820 118 V HN 0.517 8.538 8.190 -0.281 0.000 0.438 119 H N -1.371 117.766 119.070 0.113 0.000 3.046 119 H HA 0.258 5.070 4.556 0.427 0.000 0.363 119 H C -2.520 172.926 175.328 0.197 0.000 1.203 119 H CA -1.303 54.894 56.048 0.249 0.000 1.169 119 H CB 3.102 32.937 29.762 0.121 0.000 1.851 119 H HN -0.883 7.476 8.280 0.131 0.000 0.546 120 F N 4.090 123.777 119.950 -0.438 0.000 2.390 120 F HA -0.014 4.318 4.527 -0.324 0.000 0.361 120 F C -1.277 174.020 175.800 -0.838 0.000 1.124 120 F CA 0.163 57.785 58.000 -0.631 0.000 1.149 120 F CB 0.420 38.748 39.000 -1.120 0.000 1.160 120 F HN 0.153 8.347 8.300 -0.177 0.000 0.501 121 D N 7.561 127.418 120.400 -0.905 0.000 2.149 121 D HA 0.002 4.293 4.640 -0.581 0.000 0.206 121 D C -0.931 175.226 176.300 -0.238 0.000 0.967 121 D CA 1.860 55.554 54.000 -0.510 0.000 0.848 121 D CB 2.022 42.715 40.800 -0.178 0.000 0.998 121 D HN 0.583 8.394 8.370 -0.930 0.000 0.474 122 A N -3.780 118.817 122.820 -0.371 0.000 2.549 122 A HA 0.252 4.626 4.320 0.091 0.000 0.291 122 A C -2.525 175.005 177.584 -0.091 0.000 1.034 122 A CA -0.376 51.616 52.037 -0.075 0.000 0.655 122 A CB 1.416 20.384 19.000 -0.052 0.000 1.299 122 A HN -0.634 7.057 8.150 -0.766 0.000 0.427 123 S N -0.756 115.006 115.700 0.102 0.000 2.634 123 S HA 0.955 5.584 4.470 0.052 -0.127 0.296 123 S C -1.503 173.148 174.600 0.085 0.000 1.104 123 S CA -1.202 57.063 58.200 0.108 0.000 0.920 123 S CB 3.527 66.852 63.200 0.209 0.000 1.111 123 S HN -0.057 8.336 8.310 0.138 0.000 0.493 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.172 4.120 0.087 0.000 0.244 124 V CA 0.000 62.364 62.300 0.107 0.000 1.235 124 V CB 0.000 31.861 31.823 0.063 0.000 1.184 124 V HN 0.000 8.271 8.190 0.136 0.000 0.556