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 2w5g_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 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 1.946 122.159 120.200 0.022 0.000 2.376 2 E HA 0.246 4.595 4.350 -0.003 0.000 0.266 2 E C 0.647 177.267 176.600 0.033 0.000 1.009 2 E CA 0.384 56.800 56.400 0.027 0.000 0.902 2 E CB 0.569 30.285 29.700 0.027 0.000 0.972 2 E HN 0.764 9.124 8.360 -0.000 0.000 0.439 3 T N 1.279 115.855 114.554 0.037 0.000 2.860 3 T HA 0.267 4.615 4.350 -0.003 0.000 0.299 3 T C 1.196 175.930 174.700 0.057 0.000 1.045 3 T CA -0.150 61.975 62.100 0.041 0.000 1.071 3 T CB 1.570 70.461 68.868 0.038 0.000 0.985 3 T HN 0.491 8.731 8.240 -0.000 0.000 0.537 4 A N 1.753 124.608 122.820 0.057 0.000 1.933 4 A HA 0.174 4.492 4.320 -0.003 0.000 0.218 4 A C 2.654 180.305 177.584 0.112 0.000 1.175 4 A CA 1.769 53.854 52.037 0.080 0.000 0.628 4 A CB -1.503 17.534 19.000 0.062 0.000 0.814 4 A HN 1.257 9.407 8.150 -0.000 0.000 0.444 5 A N -0.119 122.750 122.820 0.080 0.000 1.902 5 A HA 0.167 4.485 4.320 -0.003 0.000 0.217 5 A C 2.507 180.182 177.584 0.152 0.000 1.181 5 A CA 2.057 54.150 52.037 0.095 0.000 0.623 5 A CB -1.016 18.008 19.000 0.040 0.000 0.818 5 A HN 1.061 9.211 8.150 -0.000 0.000 0.443 6 A N -0.272 122.612 122.820 0.106 0.000 1.933 6 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 6 A C 2.114 179.760 177.584 0.103 0.000 1.175 6 A CA 2.034 54.129 52.037 0.096 0.000 0.628 6 A CB -0.443 18.593 19.000 0.061 0.000 0.814 6 A HN 0.568 8.718 8.150 -0.000 0.000 0.444 7 K N -1.416 119.048 120.400 0.107 0.000 2.057 7 K HA -0.163 4.156 4.320 -0.003 0.000 0.207 7 K C 1.771 178.438 176.600 0.111 0.000 1.049 7 K CA 1.677 58.015 56.287 0.086 0.000 0.931 7 K CB -0.354 32.200 32.500 0.089 0.000 0.714 7 K HN 0.409 8.659 8.250 -0.000 0.000 0.440 8 F N 2.148 122.141 119.950 0.072 0.000 2.126 8 F HA -0.182 4.344 4.527 -0.002 0.000 0.299 8 F C 1.818 177.684 175.800 0.109 0.000 1.096 8 F CA 1.767 59.855 58.000 0.146 0.000 1.255 8 F CB 0.013 39.099 39.000 0.143 0.000 0.997 8 F HN 0.142 8.442 8.300 -0.000 0.000 0.479 9 E N -0.075 120.267 120.200 0.236 0.000 2.077 9 E HA -0.279 4.069 4.350 -0.003 0.000 0.193 9 E C 2.313 178.910 176.600 -0.006 0.000 0.989 9 E CA 1.307 57.778 56.400 0.118 0.000 0.800 9 E CB -0.350 29.439 29.700 0.148 0.000 0.746 9 E HN 0.422 8.782 8.360 -0.000 0.000 0.452 10 R N 1.010 121.501 120.500 -0.015 0.000 2.075 10 R HA -0.152 4.186 4.340 -0.003 0.000 0.232 10 R C 2.142 178.375 176.300 -0.113 0.000 1.126 10 R CA 1.470 57.547 56.100 -0.039 0.000 0.963 10 R CB 0.086 30.369 30.300 -0.029 0.000 0.858 10 R HN 0.183 8.453 8.270 -0.000 0.000 0.435 11 Q N -1.546 118.075 119.800 -0.300 0.000 2.331 11 Q HA -0.055 4.284 4.340 -0.003 0.000 0.203 11 Q C 0.743 176.127 176.000 -1.026 0.000 0.944 11 Q CA 0.767 56.186 55.803 -0.641 0.000 0.892 11 Q CB 0.550 28.778 28.738 -0.849 0.000 0.983 11 Q HN 0.585 8.855 8.270 -0.000 0.000 0.482 12 H N -2.219 116.543 119.070 -0.514 0.000 3.535 12 H HA 0.250 4.805 4.556 -0.002 0.000 0.260 12 H C -0.035 175.096 175.328 -0.328 0.000 1.173 12 H CA -0.022 55.608 56.048 -0.696 0.000 1.168 12 H CB 1.008 30.076 29.762 -1.157 0.000 1.568 12 H HN 0.070 8.350 8.280 -0.000 0.000 0.602 13 M N 1.443 121.027 119.600 -0.027 0.000 2.205 13 M HA 0.236 4.715 4.480 -0.003 0.000 0.344 13 M C -0.614 175.768 176.300 0.136 0.000 1.085 13 M CA -0.345 54.997 55.300 0.070 0.000 1.001 13 M CB 1.706 34.359 32.600 0.088 0.000 1.626 13 M HN -0.017 8.273 8.290 -0.000 0.000 0.442 14 D N 1.066 121.548 120.400 0.136 0.000 2.517 14 D HA 0.324 4.963 4.640 -0.003 0.000 0.263 14 D C 0.106 176.532 176.300 0.210 0.000 1.233 14 D CA -0.033 54.058 54.000 0.152 0.000 0.849 14 D CB 0.816 41.721 40.800 0.174 0.000 1.261 14 D HN 0.420 8.790 8.370 -0.000 0.000 0.516 15 S N -0.198 115.582 115.700 0.134 0.000 2.481 15 S HA -0.077 4.392 4.470 -0.003 0.000 0.231 15 S C 1.877 176.531 174.600 0.090 0.000 0.996 15 S CA 0.362 58.633 58.200 0.118 0.000 0.942 15 S CB 0.166 63.417 63.200 0.085 0.000 0.768 15 S HN 0.402 8.712 8.310 -0.000 0.000 0.520 16 S N 1.401 117.146 115.700 0.075 0.000 2.399 16 S HA -0.054 4.415 4.470 -0.003 0.000 0.231 16 S C 1.261 175.868 174.600 0.011 0.000 1.022 16 S CA 1.189 59.411 58.200 0.037 0.000 0.983 16 S CB -0.279 62.936 63.200 0.024 0.000 0.803 16 S HN 0.811 9.121 8.310 -0.000 0.000 0.480 17 T N -2.346 112.209 114.554 0.002 0.000 2.888 17 T HA 0.748 5.096 4.350 -0.003 0.000 0.284 17 T C 0.835 175.410 174.700 -0.208 0.000 1.017 17 T CA -0.194 61.829 62.100 -0.128 0.000 1.022 17 T CB 1.826 70.561 68.868 -0.221 0.000 1.013 17 T HN -0.009 8.231 8.240 -0.000 0.000 0.465 18 S N 0.749 116.323 115.700 -0.209 0.000 2.470 18 S HA 0.661 5.130 4.470 -0.003 0.000 0.225 18 S C 0.993 175.431 174.600 -0.271 0.000 1.006 18 S CA 0.503 58.613 58.200 -0.150 0.000 0.934 18 S CB -0.218 62.932 63.200 -0.082 0.000 0.778 18 S HN 1.407 9.717 8.310 -0.000 0.000 0.517 19 A N -0.538 121.990 122.820 -0.487 0.000 2.529 19 A HA 0.819 5.137 4.320 -0.003 0.000 0.296 19 A C -0.440 176.719 177.584 -0.708 0.000 1.205 19 A CA -0.171 51.569 52.037 -0.495 0.000 0.671 19 A CB -0.120 18.750 19.000 -0.217 0.000 1.301 19 A HN 1.251 9.401 8.150 -0.000 0.000 0.450 20 A N 0.278 122.807 122.820 -0.485 0.000 2.526 20 A HA 0.490 4.809 4.320 -0.003 0.000 0.267 20 A C 1.477 178.833 177.584 -0.381 0.000 1.095 20 A CA 0.959 52.665 52.037 -0.553 0.000 0.775 20 A CB -1.081 17.754 19.000 -0.276 0.000 1.036 20 A HN 2.184 10.334 8.150 -0.000 0.000 0.510 21 S N 2.043 117.509 115.700 -0.391 0.000 2.359 21 S HA 0.250 4.719 4.470 -0.003 0.000 0.222 21 S C 1.321 175.891 174.600 -0.050 0.000 1.038 21 S CA 2.426 60.552 58.200 -0.123 0.000 1.051 21 S CB -0.365 62.866 63.200 0.052 0.000 0.944 21 S HN 2.068 10.378 8.310 -0.000 0.000 0.433 22 S N -1.349 114.360 115.700 0.014 0.000 2.727 22 S HA 0.602 5.071 4.470 -0.003 0.000 0.278 22 S C 0.961 175.597 174.600 0.061 0.000 1.186 22 S CA 0.530 58.745 58.200 0.026 0.000 0.836 22 S CB -0.166 63.053 63.200 0.032 0.000 1.186 22 S HN 0.787 9.097 8.310 -0.000 0.000 0.499 23 S N -0.384 115.345 115.700 0.049 0.000 2.419 23 S HA -0.047 4.421 4.470 -0.003 0.000 0.235 23 S C 1.571 176.222 174.600 0.086 0.000 1.019 23 S CA 1.891 60.128 58.200 0.062 0.000 0.982 23 S CB -1.261 61.964 63.200 0.042 0.000 0.789 23 S HN 1.466 9.776 8.310 -0.000 0.000 0.490 24 N N 0.149 118.896 118.700 0.078 0.000 2.467 24 N HA 0.080 4.818 4.740 -0.003 0.000 0.184 24 N C 1.327 176.883 175.510 0.077 0.000 1.106 24 N CA 0.487 53.578 53.050 0.067 0.000 0.892 24 N CB -0.988 37.519 38.487 0.034 0.000 0.969 24 N HN 0.603 8.983 8.380 -0.000 0.000 0.454 25 Y N 0.580 120.869 120.300 -0.019 0.000 2.040 25 Y HA -0.367 4.182 4.550 -0.003 0.000 0.275 25 Y C 2.597 178.457 175.900 -0.067 0.000 1.171 25 Y CA 2.394 60.462 58.100 -0.054 0.000 1.123 25 Y CB -0.756 37.673 38.460 -0.051 0.000 0.963 25 Y HN 0.414 8.694 8.280 -0.000 0.000 0.493 26 c N 0.809 119.450 118.600 0.069 0.000 2.429 26 c HA -0.186 4.383 4.570 -0.003 0.000 0.277 26 c C 2.526 176.555 174.090 -0.101 0.000 1.262 26 c CA 1.240 57.544 56.329 -0.042 0.000 1.733 26 c CB -1.415 41.175 42.510 0.133 0.000 2.010 26 c HN 0.655 8.885 8.230 -0.000 0.000 0.483 27 N N 0.561 119.292 118.700 0.051 0.000 2.104 27 N HA -0.174 4.565 4.740 -0.003 0.000 0.190 27 N C 1.864 177.356 175.510 -0.030 0.000 1.024 27 N CA 1.165 54.273 53.050 0.096 0.000 0.853 27 N CB -0.650 37.896 38.487 0.098 0.000 1.008 27 N HN 0.620 9.000 8.380 -0.000 0.000 0.424 28 Q N 0.052 119.782 119.800 -0.117 0.000 2.049 28 Q HA -0.008 4.331 4.340 -0.003 0.000 0.198 28 Q C 1.767 177.614 176.000 -0.254 0.000 0.971 28 Q CA 0.918 56.623 55.803 -0.164 0.000 0.833 28 Q CB 0.052 28.686 28.738 -0.175 0.000 0.896 28 Q HN 0.259 8.529 8.270 -0.000 0.000 0.434 29 M N -0.222 119.110 119.600 -0.447 0.000 2.175 29 M HA -0.100 4.378 4.480 -0.003 0.000 0.264 29 M C 2.108 178.230 176.300 -0.298 0.000 1.063 29 M CA 0.991 55.947 55.300 -0.574 0.000 1.119 29 M CB -0.726 31.142 32.600 -1.220 0.000 1.377 29 M HN 0.232 8.522 8.290 -0.000 0.000 0.415 30 M N -0.246 119.219 119.600 -0.226 0.000 2.175 30 M HA -0.164 4.314 4.480 -0.003 0.000 0.264 30 M C 2.080 178.339 176.300 -0.069 0.000 1.063 30 M CA 1.431 56.640 55.300 -0.152 0.000 1.119 30 M CB -1.169 31.176 32.600 -0.426 0.000 1.377 30 M HN 0.253 8.543 8.290 -0.000 0.000 0.415 31 K N 0.573 120.937 120.400 -0.059 0.000 2.001 31 K HA -0.126 4.193 4.320 -0.003 0.000 0.208 31 K C 2.121 178.693 176.600 -0.047 0.000 1.048 31 K CA 1.971 58.242 56.287 -0.027 0.000 0.932 31 K CB 0.032 32.517 32.500 -0.025 0.000 0.715 31 K HN 0.355 8.605 8.250 -0.000 0.000 0.437 32 S N 0.366 116.014 115.700 -0.086 0.000 2.423 32 S HA -0.032 4.437 4.470 -0.003 0.000 0.231 32 S C 1.561 176.122 174.600 -0.066 0.000 1.014 32 S CA 0.485 58.635 58.200 -0.083 0.000 0.965 32 S CB -0.135 62.995 63.200 -0.117 0.000 0.785 32 S HN 0.217 8.527 8.310 -0.000 0.000 0.495 33 R N 1.468 121.931 120.500 -0.063 0.000 2.335 33 R HA 0.259 4.598 4.340 -0.003 0.000 0.223 33 R C -0.196 176.089 176.300 -0.025 0.000 0.940 33 R CA 0.133 56.215 56.100 -0.030 0.000 1.086 33 R CB -1.365 28.949 30.300 0.023 0.000 1.073 33 R HN 0.458 8.728 8.270 -0.000 0.000 0.504 34 N N -0.103 118.586 118.700 -0.019 0.000 2.776 34 N HA -0.152 4.586 4.740 -0.003 0.000 0.249 34 N C 0.056 175.566 175.510 -0.000 0.000 1.111 34 N CA 0.514 53.562 53.050 -0.004 0.000 0.711 34 N CB -1.484 37.000 38.487 -0.004 0.000 1.065 34 N HN 0.256 8.636 8.380 -0.000 0.000 0.556 35 L N -1.140 120.080 121.223 -0.005 0.000 2.607 35 L HA 0.183 4.522 4.340 -0.003 0.000 0.228 35 L C 1.516 178.420 176.870 0.056 0.000 1.123 35 L CA 1.113 55.947 54.840 -0.009 0.000 0.890 35 L CB 0.064 42.082 42.059 -0.068 0.000 1.103 35 L HN 0.386 8.616 8.230 -0.000 0.000 0.468 36 T N -5.526 109.083 114.554 0.093 0.000 3.145 36 T HA 0.097 4.446 4.350 -0.003 0.000 0.281 36 T C 1.348 176.185 174.700 0.228 0.000 1.003 36 T CA -0.388 61.820 62.100 0.181 0.000 0.901 36 T CB 0.405 69.392 68.868 0.198 0.000 1.112 36 T HN 0.034 8.274 8.240 -0.000 0.000 0.535 37 K N 1.299 121.789 120.400 0.150 0.000 2.025 37 K HA -0.083 4.236 4.320 -0.003 0.000 0.207 37 K C 0.836 177.568 176.600 0.219 0.000 1.049 37 K CA 1.771 58.151 56.287 0.154 0.000 0.933 37 K CB 0.074 32.621 32.500 0.078 0.000 0.714 37 K HN 0.195 8.445 8.250 -0.000 0.000 0.438 38 D N -0.393 120.075 120.400 0.113 0.000 2.379 38 D HA 0.053 4.692 4.640 -0.003 0.000 0.208 38 D C -0.107 176.046 176.300 -0.245 0.000 1.065 38 D CA 0.223 54.216 54.000 -0.010 0.000 0.848 38 D CB 0.582 41.368 40.800 -0.023 0.000 0.949 38 D HN 0.316 8.686 8.370 -0.000 0.000 0.509 39 R N -1.987 118.409 120.500 -0.173 0.000 3.012 39 R HA 0.267 4.606 4.340 -0.003 0.000 0.287 39 R C -1.610 174.728 176.300 0.063 0.000 0.990 39 R CA -0.770 55.141 56.100 -0.315 0.000 0.839 39 R CB -0.126 30.033 30.300 -0.236 0.000 1.317 39 R HN -0.148 8.122 8.270 -0.000 0.000 0.518 40 c N 1.901 120.573 118.600 0.120 0.000 2.416 40 c HA 0.268 4.836 4.570 -0.003 0.000 0.355 40 c C 0.539 174.722 174.090 0.156 0.000 1.211 40 c CA -0.283 56.163 56.329 0.196 0.000 1.699 40 c CB -0.538 42.049 42.510 0.127 0.000 2.310 40 c HN 0.682 8.912 8.230 -0.000 0.000 0.539 41 K N 5.970 126.479 120.400 0.181 0.000 2.453 41 K HA 0.030 4.348 4.320 -0.003 0.000 0.280 41 K C -1.128 175.602 176.600 0.217 0.000 1.045 41 K CA -0.609 55.756 56.287 0.131 0.000 1.059 41 K CB 0.796 33.332 32.500 0.059 0.000 0.901 41 K HN 0.402 8.652 8.250 -0.000 0.000 0.475 42 P HA -0.076 4.344 4.420 -0.000 0.000 0.217 42 P C -0.360 177.053 177.300 0.188 0.000 1.151 42 P CA 0.608 63.794 63.100 0.143 0.000 0.828 42 P CB 0.272 32.015 31.700 0.073 0.000 0.788 43 V N -0.709 119.282 119.914 0.128 0.000 2.888 43 V HA 0.559 4.677 4.120 -0.003 0.000 0.309 43 V C -0.835 175.256 176.094 -0.005 0.000 1.114 43 V CA -0.703 61.649 62.300 0.087 0.000 0.940 43 V CB 1.916 33.777 31.823 0.064 0.000 1.021 43 V HN -0.017 8.173 8.190 -0.000 0.000 0.426 44 N N 0.493 119.140 118.700 -0.089 0.000 2.446 44 N HA 0.627 5.365 4.740 -0.003 0.000 0.272 44 N C -1.332 173.967 175.510 -0.352 0.000 1.127 44 N CA -0.254 52.643 53.050 -0.255 0.000 0.896 44 N CB 2.519 40.758 38.487 -0.413 0.000 1.658 44 N HN 0.725 9.105 8.380 -0.000 0.000 0.483 45 T N 2.272 116.516 114.554 -0.517 0.000 2.807 45 T HA 0.539 4.888 4.350 -0.003 0.000 0.279 45 T C -1.050 173.195 174.700 -0.759 0.000 0.993 45 T CA -0.170 61.569 62.100 -0.602 0.000 0.970 45 T CB 0.219 68.559 68.868 -0.880 0.000 0.950 45 T HN 0.240 8.480 8.240 -0.000 0.000 0.441 46 F N 1.646 121.418 119.950 -0.296 0.000 2.450 46 F HA 0.595 5.120 4.527 -0.003 0.000 0.332 46 F C 0.045 175.558 175.800 -0.478 0.000 1.093 46 F CA -1.000 56.815 58.000 -0.309 0.000 1.003 46 F CB 1.473 40.392 39.000 -0.134 0.000 1.151 46 F HN 0.168 8.468 8.300 -0.000 0.000 0.474 47 V N 3.232 123.015 119.914 -0.219 0.000 2.417 47 V HA 0.253 4.371 4.120 -0.003 0.000 0.291 47 V C -0.312 175.647 176.094 -0.224 0.000 1.024 47 V CA -0.858 61.311 62.300 -0.217 0.000 0.861 47 V CB 1.096 32.915 31.823 -0.005 0.000 0.985 47 V HN 0.625 8.815 8.190 -0.000 0.000 0.436 48 H N 4.119 123.228 119.070 0.064 0.000 2.508 48 H HA 0.536 5.090 4.556 -0.003 0.000 0.224 48 H C -0.259 175.093 175.328 0.040 0.000 1.723 48 H CA -0.236 55.836 56.048 0.039 0.000 1.251 48 H CB 0.285 30.042 29.762 -0.008 0.000 1.627 48 H HN 0.628 8.908 8.280 -0.000 0.000 0.543 49 E N 0.649 120.925 120.200 0.126 0.000 2.446 49 E HA 0.215 4.563 4.350 -0.003 0.000 0.276 49 E C -0.085 176.572 176.600 0.094 0.000 0.969 49 E CA -0.764 55.696 56.400 0.100 0.000 0.800 49 E CB 1.980 31.734 29.700 0.089 0.000 1.341 49 E HN 0.376 8.736 8.360 -0.000 0.000 0.460 50 S N 0.106 115.853 115.700 0.078 0.000 2.584 50 S HA 0.053 4.521 4.470 -0.003 0.000 0.270 50 S C 1.203 175.853 174.600 0.083 0.000 1.346 50 S CA -0.515 57.729 58.200 0.073 0.000 1.018 50 S CB 0.621 63.855 63.200 0.057 0.000 0.899 50 S HN 0.525 8.835 8.310 -0.000 0.000 0.542 51 L N 2.219 123.491 121.223 0.083 0.000 2.042 51 L HA 0.008 4.347 4.340 -0.003 0.000 0.210 51 L C 2.614 179.526 176.870 0.071 0.000 1.076 51 L CA 2.403 57.299 54.840 0.093 0.000 0.749 51 L CB -1.597 40.514 42.059 0.085 0.000 0.893 51 L HN 0.961 9.191 8.230 -0.000 0.000 0.432 52 A N -0.994 121.858 122.820 0.054 0.000 1.933 52 A HA -0.223 4.096 4.320 -0.003 0.000 0.218 52 A C 1.993 179.601 177.584 0.039 0.000 1.175 52 A CA 1.910 53.971 52.037 0.040 0.000 0.628 52 A CB -0.776 18.245 19.000 0.034 0.000 0.814 52 A HN 0.515 8.665 8.150 -0.000 0.000 0.444 53 D N -0.554 119.876 120.400 0.050 0.000 2.144 53 D HA -0.065 4.574 4.640 -0.003 0.000 0.200 53 D C 2.016 178.348 176.300 0.053 0.000 0.978 53 D CA 1.248 55.279 54.000 0.052 0.000 0.833 53 D CB -0.203 40.633 40.800 0.059 0.000 0.961 53 D HN 0.235 8.605 8.370 -0.000 0.000 0.470 54 V N 0.654 120.610 119.914 0.070 0.000 2.407 54 V HA -0.182 3.937 4.120 -0.003 0.000 0.245 54 V C 2.348 178.448 176.094 0.009 0.000 1.041 54 V CA 1.273 63.621 62.300 0.080 0.000 1.040 54 V CB -0.462 31.466 31.823 0.174 0.000 0.671 54 V HN 0.160 8.350 8.190 -0.000 0.000 0.455 55 Q N 0.204 120.004 119.800 0.000 0.000 2.181 55 Q HA -0.182 4.157 4.340 -0.003 0.000 0.205 55 Q C 2.326 178.287 176.000 -0.066 0.000 0.980 55 Q CA 1.681 57.450 55.803 -0.057 0.000 0.862 55 Q CB -0.422 28.298 28.738 -0.029 0.000 0.905 55 Q HN 0.671 8.941 8.270 -0.000 0.000 0.429 56 A N 0.323 123.127 122.820 -0.026 0.000 2.070 56 A HA -0.101 4.217 4.320 -0.003 0.000 0.220 56 A C 2.200 179.757 177.584 -0.045 0.000 1.159 56 A CA 0.914 52.940 52.037 -0.019 0.000 0.656 56 A CB -0.365 18.646 19.000 0.018 0.000 0.800 56 A HN 0.216 8.366 8.150 -0.000 0.000 0.453 57 V N -0.964 118.913 119.914 -0.062 0.000 2.759 57 V HA -0.275 3.843 4.120 -0.003 0.000 0.256 57 V C 2.263 178.250 176.094 -0.179 0.000 1.080 57 V CA 1.680 63.931 62.300 -0.082 0.000 1.101 57 V CB -1.127 30.663 31.823 -0.055 0.000 0.698 57 V HN 0.714 8.904 8.190 -0.000 0.000 0.477 58 c N -0.215 118.216 118.600 -0.282 0.000 2.466 58 c HA -0.024 4.544 4.570 -0.003 0.000 0.283 58 c C 2.333 176.056 174.090 -0.612 0.000 1.472 58 c CA 0.883 56.855 56.329 -0.596 0.000 1.765 58 c CB -1.321 40.922 42.510 -0.444 0.000 1.724 58 c HN 0.532 8.762 8.230 -0.000 0.000 0.560 59 S N -0.490 115.051 115.700 -0.265 0.000 2.602 59 S HA 0.130 4.598 4.470 -0.003 0.000 0.240 59 S C 0.747 175.354 174.600 0.013 0.000 0.992 59 S CA -0.148 57.981 58.200 -0.119 0.000 0.971 59 S CB 0.182 63.361 63.200 -0.036 0.000 0.855 59 S HN 0.682 8.992 8.310 -0.000 0.000 0.481 60 Q N 1.290 121.078 119.800 -0.019 0.000 2.963 60 Q HA 0.345 4.683 4.340 -0.003 0.000 0.196 60 Q C 0.083 176.056 176.000 -0.044 0.000 1.137 60 Q CA -0.669 55.088 55.803 -0.076 0.000 0.567 60 Q CB 0.327 28.859 28.738 -0.344 0.000 4.889 60 Q HN 0.063 8.333 8.270 -0.000 0.000 0.337 61 K N 2.196 122.362 120.400 -0.390 0.000 2.349 61 K HA 0.043 4.362 4.320 -0.003 0.000 0.289 61 K C -0.557 176.011 176.600 -0.053 0.000 1.064 61 K CA 0.066 56.255 56.287 -0.164 0.000 0.947 61 K CB 0.145 32.480 32.500 -0.276 0.000 1.007 61 K HN 0.407 8.657 8.250 -0.000 0.000 0.478 62 N N 3.841 122.531 118.700 -0.016 0.000 2.475 62 N HA 0.094 4.832 4.740 -0.003 0.000 0.267 62 N C -0.743 174.633 175.510 -0.223 0.000 1.169 62 N CA -0.428 52.472 53.050 -0.250 0.000 0.947 62 N CB 0.745 39.145 38.487 -0.144 0.000 1.061 62 N HN 0.361 8.741 8.380 -0.000 0.000 0.466 63 V N 0.466 120.200 119.914 -0.300 0.000 3.078 63 V HA 0.783 4.901 4.120 -0.003 0.000 0.311 63 V C -0.078 175.900 176.094 -0.194 0.000 1.138 63 V CA -1.224 60.959 62.300 -0.196 0.000 1.007 63 V CB 1.034 32.759 31.823 -0.162 0.000 1.045 63 V HN 0.702 8.892 8.190 -0.000 0.000 0.432 64 A N 1.327 124.069 122.820 -0.129 0.000 2.477 64 A HA 0.522 4.840 4.320 -0.003 0.000 0.246 64 A C 0.454 177.978 177.584 -0.100 0.000 1.078 64 A CA -0.025 51.948 52.037 -0.106 0.000 0.770 64 A CB -0.282 18.675 19.000 -0.072 0.000 1.011 64 A HN 1.197 9.347 8.150 -0.000 0.000 0.494 65 c N 1.821 120.368 118.600 -0.088 0.000 2.520 65 c HA 0.221 4.789 4.570 -0.003 0.000 0.376 65 c C 2.016 176.084 174.090 -0.036 0.000 1.268 65 c CA -0.517 55.776 56.329 -0.060 0.000 2.414 65 c CB 0.466 42.948 42.510 -0.046 0.000 2.521 65 c HN 1.050 9.280 8.230 -0.000 0.000 0.618 66 K N 1.689 122.082 120.400 -0.012 0.000 2.152 66 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 66 K C 1.530 178.125 176.600 -0.009 0.000 1.048 66 K CA 1.792 58.079 56.287 -0.001 0.000 0.933 66 K CB -0.116 32.401 32.500 0.029 0.000 0.721 66 K HN 0.762 9.012 8.250 -0.000 0.000 0.447 67 N N -0.458 118.230 118.700 -0.020 0.000 2.398 67 N HA -0.017 4.721 4.740 -0.003 0.000 0.188 67 N C 0.966 176.457 175.510 -0.032 0.000 1.122 67 N CA 1.054 54.084 53.050 -0.032 0.000 0.866 67 N CB 0.628 39.080 38.487 -0.058 0.000 0.970 67 N HN 0.245 8.625 8.380 -0.000 0.000 0.462 68 G N -0.529 108.252 108.800 -0.032 0.000 2.199 68 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.254 68 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.254 68 G C -0.086 174.792 174.900 -0.036 0.000 0.982 68 G CA 0.203 45.283 45.100 -0.032 0.000 0.632 68 G HN 0.500 8.790 8.290 -0.000 0.000 0.529 69 Q N 0.048 119.824 119.800 -0.040 0.000 2.443 69 Q HA 0.465 4.804 4.340 -0.003 0.000 0.232 69 Q C 1.536 177.503 176.000 -0.054 0.000 1.026 69 Q CA 0.762 56.542 55.803 -0.038 0.000 0.924 69 Q CB 0.539 29.257 28.738 -0.034 0.000 1.256 69 Q HN 0.476 8.746 8.270 -0.000 0.000 0.519 70 T N -2.380 112.143 114.554 -0.051 0.000 3.176 70 T HA 0.059 4.408 4.350 -0.003 0.000 0.263 70 T C 0.355 174.979 174.700 -0.126 0.000 1.021 70 T CA -0.395 61.653 62.100 -0.086 0.000 0.905 70 T CB -0.138 68.694 68.868 -0.060 0.000 1.057 70 T HN 0.587 8.827 8.240 -0.000 0.000 0.558 71 N N 0.608 119.260 118.700 -0.080 0.000 2.376 71 N HA 0.163 4.902 4.740 -0.003 0.000 0.249 71 N C -0.498 174.936 175.510 -0.127 0.000 1.140 71 N CA -0.452 52.597 53.050 -0.002 0.000 0.870 71 N CB -0.703 37.870 38.487 0.143 0.000 1.124 71 N HN 0.293 8.673 8.380 -0.000 0.000 0.505 72 c N 0.531 118.901 118.600 -0.383 0.000 2.397 72 c HA 0.616 5.185 4.570 -0.003 0.000 0.343 72 c C -0.741 172.887 174.090 -0.769 0.000 1.188 72 c CA -0.466 55.645 56.329 -0.363 0.000 1.992 72 c CB -0.183 42.204 42.510 -0.205 0.000 2.358 72 c HN 0.414 8.644 8.230 -0.000 0.000 0.518 73 Y N 0.616 120.841 120.300 -0.125 0.000 2.470 73 Y HA 0.483 5.031 4.550 -0.003 0.000 0.341 73 Y C -0.094 175.696 175.900 -0.184 0.000 1.021 73 Y CA -0.486 57.529 58.100 -0.142 0.000 1.025 73 Y CB 1.194 39.579 38.460 -0.125 0.000 1.266 73 Y HN 0.617 8.897 8.280 -0.000 0.000 0.448 74 Q N 2.127 121.869 119.800 -0.096 0.000 2.293 74 Q HA 0.515 4.854 4.340 -0.003 0.000 0.261 74 Q C -0.549 175.331 176.000 -0.199 0.000 0.960 74 Q CA -0.857 54.860 55.803 -0.142 0.000 0.882 74 Q CB 1.336 29.976 28.738 -0.162 0.000 1.275 74 Q HN 0.810 9.080 8.270 -0.000 0.000 0.445 75 S N 2.928 118.576 115.700 -0.087 0.000 2.562 75 S HA 0.058 4.526 4.470 -0.003 0.000 0.281 75 S C 0.314 174.927 174.600 0.021 0.000 1.333 75 S CA -0.276 57.895 58.200 -0.049 0.000 1.052 75 S CB 0.365 63.601 63.200 0.059 0.000 0.884 75 S HN 0.670 8.980 8.310 -0.000 0.000 0.506 76 Y N 2.194 122.578 120.300 0.139 0.000 2.263 76 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 76 Y C 1.918 177.968 175.900 0.251 0.000 1.130 76 Y CA 0.893 59.076 58.100 0.138 0.000 1.179 76 Y CB -0.676 37.833 38.460 0.080 0.000 0.998 76 Y HN 0.851 9.131 8.280 -0.000 0.000 0.532 77 S N -0.214 115.688 115.700 0.337 0.000 2.646 77 S HA 0.378 4.846 4.470 -0.003 0.000 0.276 77 S C 0.262 174.854 174.600 -0.014 0.000 1.222 77 S CA -0.563 57.746 58.200 0.181 0.000 1.014 77 S CB 1.256 64.524 63.200 0.113 0.000 0.991 77 S HN 0.275 8.585 8.310 -0.000 0.000 0.533 78 T N 0.224 114.632 114.554 -0.244 0.000 2.898 78 T HA 0.513 4.861 4.350 -0.003 0.000 0.301 78 T C -0.053 174.580 174.700 -0.110 0.000 1.049 78 T CA -0.549 61.337 62.100 -0.356 0.000 1.095 78 T CB -0.102 68.573 68.868 -0.321 0.000 0.976 78 T HN 0.695 8.935 8.240 -0.000 0.000 0.539 79 M N 1.599 121.156 119.600 -0.071 0.000 2.572 79 M HA 0.374 4.853 4.480 -0.003 0.000 0.299 79 M C 0.066 176.378 176.300 0.021 0.000 1.205 79 M CA -0.904 54.398 55.300 0.005 0.000 0.876 79 M CB 2.630 35.256 32.600 0.043 0.000 1.728 79 M HN 0.742 9.032 8.290 -0.000 0.000 0.458 80 S N 3.072 118.804 115.700 0.052 0.000 2.455 80 S HA 0.574 5.043 4.470 -0.003 0.000 0.278 80 S C -0.685 173.973 174.600 0.097 0.000 1.216 80 S CA -0.591 57.664 58.200 0.091 0.000 1.055 80 S CB -0.412 62.865 63.200 0.128 0.000 0.939 80 S HN 0.526 8.836 8.310 -0.000 0.000 0.494 81 I N 1.954 122.568 120.570 0.073 0.000 2.934 81 I HA 0.705 4.873 4.170 -0.003 0.000 0.306 81 I C -0.763 175.372 176.117 0.030 0.000 1.110 81 I CA -0.726 60.557 61.300 -0.029 0.000 1.019 81 I CB 2.551 40.540 38.000 -0.018 0.000 1.227 81 I HN 0.304 8.514 8.210 -0.000 0.000 0.434 82 T N 2.241 116.790 114.554 -0.008 0.000 2.809 82 T HA 0.358 4.707 4.350 -0.003 0.000 0.284 82 T C -1.043 173.710 174.700 0.087 0.000 0.992 82 T CA -0.406 61.752 62.100 0.096 0.000 0.957 82 T CB 0.928 69.903 68.868 0.177 0.000 0.942 82 T HN 0.516 8.756 8.240 -0.000 0.000 0.439 83 D N 2.001 122.440 120.400 0.065 0.000 2.264 83 D HA 0.341 4.980 4.640 -0.003 0.000 0.250 83 D C -0.352 176.010 176.300 0.104 0.000 1.113 83 D CA -0.201 53.826 54.000 0.044 0.000 0.871 83 D CB 1.096 41.920 40.800 0.040 0.000 1.167 83 D HN 0.488 8.858 8.370 -0.000 0.000 0.447 84 c N 2.162 120.811 118.600 0.082 0.000 2.322 84 c HA 0.848 5.416 4.570 -0.003 0.000 0.324 84 c C 0.734 174.937 174.090 0.188 0.000 1.284 84 c CA -0.666 55.736 56.329 0.122 0.000 1.606 84 c CB 0.252 42.746 42.510 -0.027 0.000 2.251 84 c HN 0.718 8.948 8.230 -0.000 0.000 0.502 85 R N 1.831 122.512 120.500 0.302 0.000 2.575 85 R HA 0.645 4.983 4.340 -0.003 0.000 0.293 85 R C -0.572 175.881 176.300 0.254 0.000 0.983 85 R CA -0.522 55.732 56.100 0.257 0.000 0.887 85 R CB 0.624 31.005 30.300 0.134 0.000 1.184 85 R HN 0.891 9.161 8.270 -0.000 0.000 0.445 86 E N 1.770 122.039 120.200 0.115 0.000 2.384 86 E HA 0.131 4.480 4.350 -0.003 0.000 0.266 86 E C 0.396 176.919 176.600 -0.129 0.000 1.012 86 E CA 0.585 56.842 56.400 -0.238 0.000 0.901 86 E CB 0.816 30.391 29.700 -0.207 0.000 0.967 86 E HN 0.779 9.139 8.360 -0.000 0.000 0.435 87 T N 0.395 114.843 114.554 -0.176 0.000 2.814 87 T HA 0.335 4.683 4.350 -0.003 0.000 0.284 87 T C 1.223 175.880 174.700 -0.073 0.000 0.998 87 T CA -0.287 61.763 62.100 -0.084 0.000 0.935 87 T CB 1.307 70.137 68.868 -0.064 0.000 1.167 87 T HN 0.454 8.694 8.240 -0.000 0.000 0.545 88 G N 0.272 109.046 108.800 -0.042 0.000 2.395 88 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.214 88 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.214 88 G C 1.821 176.699 174.900 -0.036 0.000 1.177 88 G CA 0.790 45.871 45.100 -0.032 0.000 0.794 88 G HN 0.951 9.241 8.290 -0.000 0.000 0.532 89 S N 0.196 115.874 115.700 -0.036 0.000 2.465 89 S HA -0.003 4.466 4.470 -0.003 0.000 0.241 89 S C 1.487 176.059 174.600 -0.047 0.000 1.000 89 S CA 0.867 59.047 58.200 -0.034 0.000 0.964 89 S CB -0.407 62.777 63.200 -0.027 0.000 0.763 89 S HN 0.275 8.585 8.310 -0.000 0.000 0.512 90 S N 2.288 117.943 115.700 -0.076 0.000 2.509 90 S HA 0.450 4.918 4.470 -0.003 0.000 0.287 90 S C -0.213 174.355 174.600 -0.053 0.000 1.248 90 S CA 0.124 58.263 58.200 -0.101 0.000 1.089 90 S CB -0.195 62.885 63.200 -0.201 0.000 0.900 90 S HN 0.828 9.138 8.310 -0.000 0.000 0.496 91 K N 4.781 125.166 120.400 -0.026 0.000 2.578 91 K HA 0.350 4.668 4.320 -0.003 0.000 0.250 91 K C -0.945 175.685 176.600 0.050 0.000 0.955 91 K CA -0.791 55.506 56.287 0.018 0.000 0.825 91 K CB 0.618 33.123 32.500 0.008 0.000 1.151 91 K HN 0.774 9.024 8.250 -0.000 0.000 0.432 92 Y N 4.615 124.898 120.300 -0.027 0.000 2.712 92 Y HA 0.179 4.727 4.550 -0.003 0.000 0.333 92 Y C -0.802 175.092 175.900 -0.009 0.000 1.225 92 Y CA -0.730 57.363 58.100 -0.013 0.000 1.499 92 Y CB 1.238 39.694 38.460 -0.006 0.000 1.288 92 Y HN 0.623 8.903 8.280 -0.000 0.000 0.575 93 P HA 0.099 4.519 4.420 -0.000 0.000 0.257 93 P C -1.074 176.021 177.300 -0.342 0.000 1.325 93 P CA 0.344 62.887 63.100 -0.929 0.000 0.850 93 P CB 0.028 31.218 31.700 -0.849 0.000 1.324 94 N N 0.140 118.738 118.700 -0.170 0.000 3.229 94 N HA 0.141 4.880 4.740 -0.003 0.000 0.275 94 N C -0.483 174.997 175.510 -0.049 0.000 1.225 94 N CA -0.293 52.705 53.050 -0.087 0.000 1.119 94 N CB -0.253 38.194 38.487 -0.067 0.000 1.392 94 N HN 0.091 8.471 8.380 -0.000 0.000 0.520 95 c N 1.462 120.051 118.600 -0.018 0.000 2.637 95 c HA 0.662 5.230 4.570 -0.003 0.000 0.418 95 c C 0.953 174.994 174.090 -0.083 0.000 1.319 95 c CA -0.716 55.593 56.329 -0.035 0.000 1.949 95 c CB -0.978 41.603 42.510 0.117 0.000 2.639 95 c HN 0.592 8.822 8.230 -0.000 0.000 0.594 96 A N 3.025 125.663 122.820 -0.304 0.000 2.414 96 A HA 0.851 5.170 4.320 -0.003 0.000 0.306 96 A C -1.514 175.793 177.584 -0.462 0.000 1.054 96 A CA -0.380 51.531 52.037 -0.210 0.000 0.724 96 A CB 0.837 19.771 19.000 -0.110 0.000 1.267 96 A HN 0.805 8.955 8.150 -0.000 0.000 0.418 97 Y N 0.159 120.478 120.300 0.031 0.000 2.492 97 Y HA 0.599 5.147 4.550 -0.002 0.000 0.346 97 Y C 0.605 176.534 175.900 0.049 0.000 0.997 97 Y CA -0.352 57.774 58.100 0.043 0.000 1.025 97 Y CB 1.941 40.435 38.460 0.056 0.000 1.263 97 Y HN 0.847 9.127 8.280 -0.000 0.000 0.454 98 K N 0.682 121.201 120.400 0.198 0.000 2.205 98 K HA 0.665 4.984 4.320 -0.003 0.000 0.279 98 K C -0.432 176.274 176.600 0.176 0.000 1.027 98 K CA -0.648 55.728 56.287 0.147 0.000 0.932 98 K CB 0.534 33.092 32.500 0.097 0.000 1.032 98 K HN 0.634 8.884 8.250 -0.000 0.000 0.466 99 T N 2.671 117.315 114.554 0.149 0.000 2.743 99 T HA 0.434 4.783 4.350 -0.003 0.000 0.292 99 T C -0.381 174.377 174.700 0.097 0.000 0.972 99 T CA -0.220 61.971 62.100 0.153 0.000 0.967 99 T CB 0.795 69.766 68.868 0.171 0.000 0.926 99 T HN 0.599 8.839 8.240 -0.000 0.000 0.459 100 T N 3.320 117.928 114.554 0.089 0.000 2.792 100 T HA 0.672 5.021 4.350 -0.003 0.000 0.280 100 T C 0.166 174.890 174.700 0.041 0.000 0.990 100 T CA -0.689 61.445 62.100 0.056 0.000 0.960 100 T CB 1.386 70.287 68.868 0.055 0.000 0.939 100 T HN 0.749 8.989 8.240 -0.000 0.000 0.439 101 Q N 0.968 120.777 119.800 0.016 0.000 2.230 101 Q HA 0.854 5.193 4.340 -0.003 0.000 0.253 101 Q C -0.393 175.618 176.000 0.019 0.000 0.919 101 Q CA -0.874 54.934 55.803 0.008 0.000 0.908 101 Q CB 1.415 30.135 28.738 -0.030 0.000 1.245 101 Q HN 1.179 9.449 8.270 -0.000 0.000 0.437 102 A N 1.656 124.493 122.820 0.028 0.000 2.594 102 A HA 0.789 5.108 4.320 -0.003 0.000 0.291 102 A C -1.262 176.336 177.584 0.023 0.000 1.105 102 A CA -0.808 51.243 52.037 0.025 0.000 0.694 102 A CB 1.686 20.705 19.000 0.032 0.000 1.291 102 A HN 0.820 8.970 8.150 -0.000 0.000 0.410 103 N N 0.560 119.265 118.700 0.009 0.000 2.518 103 N HA 0.524 5.262 4.740 -0.003 0.000 0.254 103 N C -1.028 174.460 175.510 -0.038 0.000 0.979 103 N CA -0.360 52.683 53.050 -0.012 0.000 0.930 103 N CB 1.493 39.968 38.487 -0.021 0.000 1.152 103 N HN 0.541 8.921 8.380 -0.000 0.000 0.505 104 K N 0.495 120.869 120.400 -0.044 0.000 2.495 104 K HA 0.406 4.724 4.320 -0.003 0.000 0.268 104 K C -1.015 175.519 176.600 -0.110 0.000 1.008 104 K CA -0.898 55.356 56.287 -0.053 0.000 0.882 104 K CB 1.751 34.278 32.500 0.046 0.000 1.443 104 K HN 0.435 8.685 8.250 -0.000 0.000 0.447 105 H N 1.522 120.614 119.070 0.036 0.000 2.652 105 H HA 0.221 4.775 4.556 -0.003 0.000 0.349 105 H C 0.135 175.464 175.328 0.001 0.000 1.099 105 H CA 0.017 56.075 56.048 0.017 0.000 1.417 105 H CB 0.728 30.488 29.762 -0.002 0.000 1.457 105 H HN 0.485 8.765 8.280 -0.000 0.000 0.568 106 I N 0.038 120.660 120.570 0.087 0.000 2.707 106 I HA 0.536 4.705 4.170 -0.003 0.000 0.309 106 I C -0.539 175.474 176.117 -0.174 0.000 1.001 106 I CA -0.955 60.325 61.300 -0.034 0.000 1.129 106 I CB 1.630 39.671 38.000 0.069 0.000 1.308 106 I HN 0.327 8.537 8.210 -0.000 0.000 0.466 107 I N 5.302 125.620 120.570 -0.421 0.000 2.447 107 I HA 0.459 4.628 4.170 -0.003 0.000 0.287 107 I C -0.490 175.318 176.117 -0.515 0.000 1.023 107 I CA -0.892 60.197 61.300 -0.352 0.000 1.083 107 I CB 1.968 39.802 38.000 -0.277 0.000 1.245 107 I HN 0.565 8.775 8.210 -0.000 0.000 0.434 108 V N 2.702 122.437 119.914 -0.298 0.000 2.864 108 V HA 0.944 5.062 4.120 -0.003 0.000 0.314 108 V C -0.051 175.979 176.094 -0.108 0.000 1.073 108 V CA -0.695 61.450 62.300 -0.260 0.000 0.956 108 V CB 1.746 33.427 31.823 -0.237 0.000 1.023 108 V HN 0.735 8.925 8.190 -0.000 0.000 0.435 109 A N 1.893 124.678 122.820 -0.058 0.000 2.301 109 A HA 0.779 5.097 4.320 -0.003 0.000 0.312 109 A C -0.105 177.409 177.584 -0.117 0.000 1.182 109 A CA -0.343 51.695 52.037 0.001 0.000 0.826 109 A CB 0.542 19.596 19.000 0.091 0.000 1.134 109 A HN 1.165 9.315 8.150 -0.000 0.000 0.501 110 c N 1.089 119.594 118.600 -0.158 0.000 2.529 110 c HA 0.871 5.440 4.570 -0.003 0.000 0.329 110 c C 0.039 173.790 174.090 -0.565 0.000 1.194 110 c CA -0.499 55.491 56.329 -0.566 0.000 1.779 110 c CB 1.048 42.909 42.510 -1.082 0.000 2.322 110 c HN 0.949 9.179 8.230 -0.000 0.000 0.500 111 E N -0.020 119.871 120.200 -0.514 0.000 2.407 111 E HA 0.593 4.942 4.350 -0.003 0.000 0.279 111 E C -0.427 176.178 176.600 0.008 0.000 1.012 111 E CA -0.313 56.027 56.400 -0.101 0.000 0.800 111 E CB 2.385 32.072 29.700 -0.021 0.000 1.276 111 E HN 1.297 9.657 8.360 -0.000 0.000 0.452 112 G N 1.662 110.582 108.800 0.199 0.000 2.541 112 G HA2 -0.095 3.864 3.960 -0.003 0.000 0.686 112 G HA3 -0.095 3.864 3.960 -0.003 0.000 0.686 112 G C -1.395 173.607 174.900 0.170 0.000 1.286 112 G CA -0.751 44.428 45.100 0.132 0.000 0.894 112 G HN 0.444 8.734 8.290 -0.000 0.000 0.575 113 N N 1.080 119.834 118.700 0.091 0.000 2.531 113 N HA 0.675 5.413 4.740 -0.003 0.000 0.268 113 N C -1.813 173.725 175.510 0.047 0.000 1.023 113 N CA -1.217 51.874 53.050 0.068 0.000 0.896 113 N CB 1.005 39.514 38.487 0.037 0.000 1.233 113 N HN 0.638 9.018 8.380 -0.000 0.000 0.512 114 P HA 0.163 4.583 4.420 -0.000 0.000 0.272 114 P C -1.055 176.310 177.300 0.109 0.000 1.230 114 P CA -0.148 62.989 63.100 0.062 0.000 0.788 114 P CB 0.341 32.063 31.700 0.036 0.000 0.949 115 Y N 2.030 122.298 120.300 -0.054 0.000 2.539 115 Y HA 0.387 4.935 4.550 -0.003 0.000 0.352 115 Y C 0.069 175.905 175.900 -0.106 0.000 1.004 115 Y CA -0.429 57.626 58.100 -0.076 0.000 1.278 115 Y CB -0.082 38.321 38.460 -0.095 0.000 1.136 115 Y HN 0.218 8.498 8.280 -0.000 0.000 0.528 116 V N 4.243 123.996 119.914 -0.268 0.000 3.078 116 V HA 0.736 4.854 4.120 -0.003 0.000 0.311 116 V C -2.980 172.871 176.094 -0.406 0.000 1.138 116 V CA -3.293 58.845 62.300 -0.270 0.000 1.007 116 V CB 2.030 33.770 31.823 -0.138 0.000 1.045 116 V HN 0.490 8.680 8.190 -0.000 0.000 0.432 117 P HA 0.284 4.704 4.420 -0.000 0.000 0.271 117 P C 0.508 177.413 177.300 -0.659 0.000 1.220 117 P CA 0.255 62.914 63.100 -0.735 0.000 0.768 117 P CB 1.086 32.035 31.700 -1.252 0.000 0.848 118 V N -0.203 119.480 119.914 -0.386 0.000 3.548 118 V HA 0.368 4.487 4.120 -0.003 0.000 0.279 118 V C 0.056 176.302 176.094 0.252 0.000 1.446 118 V CA 0.408 62.683 62.300 -0.041 0.000 1.023 118 V CB -0.722 31.097 31.823 -0.007 0.000 0.820 118 V HN 0.567 8.757 8.190 -0.000 0.000 0.438 119 H N -0.244 118.883 119.070 0.095 0.000 3.038 119 H HA 0.585 5.139 4.556 -0.003 0.000 0.362 119 H C -1.975 173.497 175.328 0.240 0.000 1.167 119 H CA -1.053 55.136 56.048 0.236 0.000 1.197 119 H CB 1.912 31.727 29.762 0.087 0.000 1.840 119 H HN 0.144 8.424 8.280 -0.000 0.000 0.540 120 F N 4.447 124.077 119.950 -0.533 0.000 2.391 120 F HA 0.243 4.769 4.527 -0.002 0.000 0.359 120 F C 0.415 175.722 175.800 -0.821 0.000 1.122 120 F CA -0.214 57.444 58.000 -0.571 0.000 1.120 120 F CB 1.051 39.526 39.000 -0.875 0.000 1.142 120 F HN 0.776 9.076 8.300 -0.000 0.000 0.483 121 D N 3.529 123.444 120.400 -0.808 0.000 2.269 121 D HA 0.377 5.016 4.640 -0.003 0.000 0.220 121 D C -0.263 175.886 176.300 -0.252 0.000 0.962 121 D CA 1.162 54.929 54.000 -0.387 0.000 0.884 121 D CB 0.488 41.189 40.800 -0.165 0.000 1.023 121 D HN 0.595 8.965 8.370 -0.000 0.000 0.484 122 A N -1.128 121.414 122.820 -0.464 0.000 2.544 122 A HA 0.585 4.904 4.320 -0.003 0.000 0.291 122 A C -1.382 176.085 177.584 -0.196 0.000 1.055 122 A CA -0.314 51.620 52.037 -0.171 0.000 0.651 122 A CB 0.883 19.823 19.000 -0.101 0.000 1.296 122 A HN 0.142 8.292 8.150 -0.000 0.000 0.431 123 S N -0.490 115.236 115.700 0.043 0.000 2.526 123 S HA 0.896 5.365 4.470 -0.003 0.000 0.293 123 S C -0.246 174.393 174.600 0.065 0.000 1.092 123 S CA 0.012 58.262 58.200 0.082 0.000 0.980 123 S CB 1.123 64.447 63.200 0.207 0.000 1.048 123 S HN 2.326 10.636 8.310 -0.000 0.000 0.483 124 V N 0.000 119.963 119.914 0.082 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.352 62.300 0.086 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 8.190 8.190 -0.000 0.000 0.556