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_B 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 4.329 4.320 0.015 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 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.930 122.144 120.200 0.023 0.000 2.409 2 E HA 0.087 4.456 4.350 0.031 0.000 0.259 2 E C -1.294 175.327 176.600 0.035 0.000 0.932 2 E CA -0.485 55.932 56.400 0.029 0.000 0.809 2 E CB 1.132 30.848 29.700 0.027 0.000 1.341 2 E HN 0.196 8.570 8.360 0.022 0.000 0.405 3 T N 2.567 117.144 114.554 0.038 0.000 2.855 3 T HA -0.027 4.345 4.350 0.036 0.000 0.314 3 T C 1.000 175.734 174.700 0.057 0.000 1.077 3 T CA -0.449 61.676 62.100 0.041 0.000 1.095 3 T CB 1.293 70.183 68.868 0.037 0.000 0.987 3 T HN -0.306 7.956 8.240 0.036 0.000 0.546 4 A N 3.759 126.613 122.820 0.057 0.000 1.917 4 A HA -0.320 4.054 4.320 0.091 0.000 0.219 4 A C 1.884 179.534 177.584 0.109 0.000 1.182 4 A CA 3.105 55.189 52.037 0.079 0.000 0.633 4 A CB -0.630 18.406 19.000 0.059 0.000 0.819 4 A HN 0.489 8.666 8.150 0.046 0.000 0.448 5 A N -1.585 121.279 122.820 0.074 0.000 1.902 5 A HA -0.115 4.409 4.320 0.070 -0.162 0.217 5 A C 2.316 179.988 177.584 0.147 0.000 1.181 5 A CA 2.756 54.842 52.037 0.081 0.000 0.623 5 A CB -0.616 18.403 19.000 0.031 0.000 0.818 5 A HN 0.229 8.409 8.150 0.051 0.000 0.443 6 A N -2.310 120.575 122.820 0.108 0.000 1.968 6 A HA -0.248 4.138 4.320 0.110 0.000 0.217 6 A C 1.758 179.407 177.584 0.109 0.000 1.169 6 A CA 2.803 54.901 52.037 0.101 0.000 0.638 6 A CB -0.751 18.288 19.000 0.064 0.000 0.812 6 A HN -0.353 7.764 8.150 0.084 0.084 0.446 7 K N -0.060 120.408 120.400 0.113 0.000 2.057 7 K HA -0.296 4.054 4.320 0.050 0.000 0.207 7 K C 1.711 178.382 176.600 0.117 0.000 1.049 7 K CA 3.039 59.380 56.287 0.091 0.000 0.931 7 K CB -0.055 32.497 32.500 0.087 0.000 0.714 7 K HN -0.150 8.167 8.250 0.111 0.000 0.440 8 F N 0.931 120.928 119.950 0.078 0.000 2.126 8 F HA -0.358 4.308 4.527 0.233 0.000 0.299 8 F C 1.535 177.404 175.800 0.115 0.000 1.096 8 F CA 3.576 61.668 58.000 0.152 0.000 1.255 8 F CB 0.085 39.173 39.000 0.148 0.000 0.997 8 F HN -0.298 8.219 8.300 0.362 0.000 0.479 9 E N -1.663 118.692 120.200 0.258 0.000 2.085 9 E HA -0.499 3.949 4.350 0.163 0.000 0.194 9 E C 2.545 179.139 176.600 -0.010 0.000 0.994 9 E CA 3.293 59.777 56.400 0.139 0.000 0.801 9 E CB -0.441 29.357 29.700 0.163 0.000 0.743 9 E HN -0.542 8.018 8.360 0.333 0.000 0.453 10 R N -0.121 120.365 120.500 -0.023 0.000 2.066 10 R HA -0.359 3.971 4.340 -0.017 0.000 0.232 10 R C 2.759 178.971 176.300 -0.147 0.000 1.131 10 R CA 3.421 59.490 56.100 -0.051 0.000 0.955 10 R CB -0.136 30.144 30.300 -0.033 0.000 0.851 10 R HN -0.248 8.028 8.270 0.010 0.000 0.432 11 Q N -3.422 116.174 119.800 -0.341 0.000 2.119 11 Q HA -0.240 3.787 4.340 -0.523 0.000 0.201 11 Q C 1.392 176.786 176.000 -1.010 0.000 0.972 11 Q CA 3.045 58.406 55.803 -0.736 0.000 0.847 11 Q CB 0.499 28.610 28.738 -1.046 0.000 0.903 11 Q HN -0.154 7.934 8.270 -0.303 0.000 0.433 12 H N -8.438 110.337 119.070 -0.492 0.000 3.457 12 H HA 0.455 4.730 4.556 -0.728 -0.156 0.255 12 H C -1.011 174.150 175.328 -0.278 0.000 1.082 12 H CA -0.840 54.834 56.048 -0.623 0.000 1.189 12 H CB 2.948 32.103 29.762 -1.011 0.000 1.511 12 H HN -0.378 7.570 8.280 -0.553 0.000 0.527 13 M N 0.425 119.999 119.600 -0.043 0.000 2.144 13 M HA 0.253 4.787 4.480 0.089 0.000 0.356 13 M C -1.563 174.826 176.300 0.149 0.000 1.217 13 M CA -1.482 53.869 55.300 0.084 0.000 1.087 13 M CB -0.501 32.165 32.600 0.111 0.000 1.609 13 M HN -0.565 7.669 8.290 -0.094 0.000 0.467 14 D N 4.096 124.596 120.400 0.166 0.000 2.405 14 D HA 0.415 5.140 4.640 0.141 0.000 0.264 14 D C -0.407 176.021 176.300 0.214 0.000 1.240 14 D CA -0.648 53.467 54.000 0.193 0.000 0.893 14 D CB 1.293 42.256 40.800 0.271 0.000 1.198 14 D HN 0.552 9.005 8.370 0.138 0.000 0.514 15 S N 2.992 118.774 115.700 0.138 0.000 2.555 15 S HA -0.005 4.541 4.470 0.126 0.000 0.230 15 S C 0.950 175.599 174.600 0.082 0.000 0.978 15 S CA 1.959 60.226 58.200 0.111 0.000 0.934 15 S CB -0.079 63.171 63.200 0.084 0.000 0.766 15 S HN 0.275 8.655 8.310 0.116 0.000 0.533 16 S N -0.494 115.251 115.700 0.074 0.000 2.561 16 S HA -0.031 4.456 4.470 0.029 0.000 0.225 16 S C 0.028 174.630 174.600 0.004 0.000 0.977 16 S CA 1.741 59.962 58.200 0.035 0.000 0.926 16 S CB 0.882 64.098 63.200 0.028 0.000 0.769 16 S HN -0.538 7.998 8.310 0.091 -0.172 0.533 17 T N 1.496 116.044 114.554 -0.010 0.000 2.900 17 T HA 0.209 4.505 4.350 -0.090 0.000 0.303 17 T C -1.533 173.089 174.700 -0.130 0.000 1.142 17 T CA -1.554 60.477 62.100 -0.115 0.000 1.007 17 T CB 2.011 70.730 68.868 -0.248 0.000 1.156 17 T HN -0.881 7.325 8.240 0.040 0.058 0.490 18 S N 1.037 116.653 115.700 -0.140 0.000 2.496 18 S HA 0.014 4.480 4.470 -0.007 0.000 0.224 18 S C -1.075 173.427 174.600 -0.164 0.000 0.996 18 S CA 0.927 59.078 58.200 -0.081 0.000 0.927 18 S CB 0.643 63.811 63.200 -0.054 0.000 0.774 18 S HN 0.173 8.400 8.310 -0.139 0.000 0.524 19 A N -1.387 121.186 122.820 -0.412 0.000 2.605 19 A HA 0.239 4.204 4.320 -0.592 0.000 0.294 19 A C -2.324 174.738 177.584 -0.871 0.000 1.062 19 A CA -0.667 51.029 52.037 -0.568 0.000 0.682 19 A CB 2.392 21.247 19.000 -0.241 0.000 1.278 19 A HN -0.795 7.072 8.150 -0.417 0.033 0.410 20 A N 1.106 123.290 122.820 -1.061 0.000 2.608 20 A HA -0.287 2.838 4.320 -1.993 0.000 0.246 20 A C -0.162 177.059 177.584 -0.606 0.000 0.998 20 A CA 1.060 52.337 52.037 -1.266 0.000 0.796 20 A CB -0.030 18.373 19.000 -0.994 0.000 0.895 20 A HN 0.107 7.752 8.150 -0.843 0.000 0.508 21 S N 4.679 120.154 115.700 -0.375 0.000 2.341 21 S HA -0.211 4.157 4.470 -0.169 0.000 0.204 21 S C 0.746 175.324 174.600 -0.037 0.000 1.038 21 S CA 2.004 60.129 58.200 -0.125 0.000 1.013 21 S CB 0.378 63.564 63.200 -0.023 0.000 0.994 21 S HN 0.255 8.361 8.310 -0.341 0.000 0.430 22 S N -0.424 115.307 115.700 0.052 0.000 2.625 22 S HA 0.071 4.548 4.470 0.011 0.000 0.258 22 S C 1.169 175.800 174.600 0.051 0.000 1.256 22 S CA 0.357 58.580 58.200 0.038 0.000 0.983 22 S CB 0.522 63.744 63.200 0.036 0.000 1.032 22 S HN -0.166 8.210 8.310 0.111 0.000 0.572 23 S N 0.248 115.969 115.700 0.037 0.000 2.395 23 S HA -0.205 4.287 4.470 0.038 0.000 0.225 23 S C 0.320 174.958 174.600 0.063 0.000 1.027 23 S CA 2.199 60.423 58.200 0.040 0.000 0.965 23 S CB -0.077 63.137 63.200 0.023 0.000 0.812 23 S HN 0.261 8.586 8.310 0.025 0.000 0.482 24 N N 0.127 118.859 118.700 0.053 0.000 2.558 24 N HA 0.151 4.925 4.740 0.056 0.000 0.281 24 N C -0.457 175.072 175.510 0.032 0.000 1.219 24 N CA -2.215 50.861 53.050 0.043 0.000 0.942 24 N CB -0.647 37.849 38.487 0.014 0.000 1.241 24 N HN 0.207 8.612 8.380 0.041 0.000 0.511 25 Y N 1.489 121.768 120.300 -0.034 0.000 2.089 25 Y HA -0.422 4.071 4.550 -0.095 0.000 0.282 25 Y C 1.117 176.964 175.900 -0.089 0.000 1.139 25 Y CA 4.567 62.622 58.100 -0.075 0.000 1.123 25 Y CB 0.199 38.614 38.460 -0.075 0.000 0.980 25 Y HN -0.697 7.635 8.280 0.202 0.068 0.493 26 c N -2.296 116.321 118.600 0.029 0.000 2.413 26 c HA -0.380 4.099 4.570 -0.151 0.000 0.277 26 c C 2.201 176.203 174.090 -0.147 0.000 1.228 26 c CA 4.146 60.442 56.329 -0.056 0.000 1.731 26 c CB -1.832 40.760 42.510 0.136 0.000 2.042 26 c HN -0.305 8.051 8.230 0.209 0.000 0.468 27 N N -1.423 117.276 118.700 -0.000 0.000 2.166 27 N HA -0.343 4.491 4.740 0.157 0.000 0.186 27 N C 2.267 177.734 175.510 -0.072 0.000 1.019 27 N CA 3.358 56.440 53.050 0.054 0.000 0.856 27 N CB 0.156 38.705 38.487 0.102 0.000 0.993 27 N HN 0.071 8.478 8.380 0.045 0.000 0.426 28 Q N 0.052 119.756 119.800 -0.160 0.000 2.046 28 Q HA -0.319 3.945 4.340 -0.126 0.000 0.200 28 Q C 2.497 178.327 176.000 -0.282 0.000 0.975 28 Q CA 3.316 59.004 55.803 -0.192 0.000 0.836 28 Q CB 0.230 28.853 28.738 -0.192 0.000 0.896 28 Q HN -0.411 7.748 8.270 -0.171 0.009 0.428 29 M N -0.331 118.967 119.600 -0.503 0.000 2.200 29 M HA -0.041 4.152 4.480 -0.479 0.000 0.265 29 M C 2.650 178.760 176.300 -0.317 0.000 1.066 29 M CA 1.639 56.582 55.300 -0.595 0.000 1.127 29 M CB 0.064 31.908 32.600 -1.260 0.000 1.379 29 M HN -0.066 7.845 8.290 -0.632 0.000 0.420 30 M N -2.512 116.933 119.600 -0.259 0.000 2.149 30 M HA -0.450 3.989 4.480 -0.068 0.000 0.261 30 M C 1.531 177.784 176.300 -0.079 0.000 1.064 30 M CA 2.554 57.751 55.300 -0.172 0.000 1.102 30 M CB -1.519 30.793 32.600 -0.480 0.000 1.369 30 M HN 0.111 8.207 8.290 -0.324 0.000 0.408 31 K N -0.383 119.973 120.400 -0.074 0.000 2.007 31 K HA -0.151 4.172 4.320 0.005 0.000 0.206 31 K C 3.208 179.780 176.600 -0.047 0.000 1.047 31 K CA 3.255 59.524 56.287 -0.031 0.000 0.937 31 K CB -0.121 32.362 32.500 -0.027 0.000 0.718 31 K HN -0.548 7.635 8.250 -0.103 0.005 0.438 32 S N 0.306 115.954 115.700 -0.086 0.000 2.402 32 S HA -0.155 4.280 4.470 -0.058 0.000 0.229 32 S C 1.770 176.335 174.600 -0.059 0.000 1.021 32 S CA 2.732 60.886 58.200 -0.078 0.000 0.974 32 S CB -0.031 63.103 63.200 -0.109 0.000 0.800 32 S HN -0.302 7.936 8.310 -0.121 0.000 0.484 33 R N -0.815 119.649 120.500 -0.060 0.000 2.328 33 R HA 0.123 4.447 4.340 -0.027 0.000 0.200 33 R C -0.651 175.636 176.300 -0.022 0.000 0.983 33 R CA -1.465 54.620 56.100 -0.025 0.000 1.062 33 R CB -1.113 29.212 30.300 0.040 0.000 0.956 33 R HN -0.545 7.677 8.270 -0.081 0.000 0.479 34 N N -4.203 114.486 118.700 -0.018 0.000 2.783 34 N HA -0.325 4.488 4.740 0.005 -0.070 0.247 34 N C -0.747 174.763 175.510 0.000 0.000 1.089 34 N CA 1.225 54.273 53.050 -0.004 0.000 0.690 34 N CB -1.861 36.623 38.487 -0.006 0.000 0.991 34 N HN -0.088 8.069 8.380 -0.023 0.209 0.552 35 L N -6.159 115.064 121.223 0.001 0.000 2.769 35 L HA 0.253 4.591 4.340 -0.003 0.000 0.240 35 L C -0.531 176.382 176.870 0.072 0.000 1.163 35 L CA 0.145 54.986 54.840 0.002 0.000 0.962 35 L CB -0.238 41.788 42.059 -0.054 0.000 1.258 35 L HN 0.355 8.584 8.230 -0.003 0.000 0.513 36 T N -6.420 108.199 114.554 0.108 0.000 3.275 36 T HA 0.223 4.890 4.350 0.230 -0.179 0.298 36 T C -0.117 174.719 174.700 0.228 0.000 0.988 36 T CA -2.316 59.902 62.100 0.197 0.000 0.936 36 T CB -0.025 68.967 68.868 0.206 0.000 1.159 36 T HN -0.500 7.789 8.240 0.081 0.000 0.519 37 K N 1.579 122.068 120.400 0.148 0.000 1.977 37 K HA -0.395 4.007 4.320 0.136 0.000 0.218 37 K C 0.861 177.596 176.600 0.224 0.000 1.051 37 K CA 3.922 60.296 56.287 0.145 0.000 0.953 37 K CB 0.035 32.579 32.500 0.072 0.000 0.727 37 K HN -0.178 8.133 8.250 0.102 0.000 0.445 38 D N -5.229 115.225 120.400 0.089 0.000 2.431 38 D HA 0.016 4.651 4.640 -0.009 0.000 0.227 38 D C -0.375 175.655 176.300 -0.450 0.000 1.030 38 D CA 0.972 54.930 54.000 -0.071 0.000 0.897 38 D CB 1.537 42.299 40.800 -0.063 0.000 1.058 38 D HN 0.313 8.717 8.370 0.057 0.000 0.500 39 R N -3.408 116.919 120.500 -0.287 0.000 2.710 39 R HA 0.131 4.010 4.340 -0.768 0.000 0.270 39 R C -1.988 174.323 176.300 0.017 0.000 1.021 39 R CA -1.131 54.755 56.100 -0.357 0.000 0.889 39 R CB 2.202 32.372 30.300 -0.216 0.000 1.243 39 R HN -0.539 7.681 8.270 -0.084 0.000 0.464 40 c N 1.379 120.049 118.600 0.117 0.000 2.610 40 c HA 0.041 4.777 4.570 0.278 0.000 0.382 40 c C 0.721 174.913 174.090 0.170 0.000 1.287 40 c CA 0.132 56.580 56.329 0.197 0.000 1.640 40 c CB -2.684 39.889 42.510 0.105 0.000 2.335 40 c HN 0.567 8.848 8.230 0.085 0.000 0.577 41 K N 7.130 127.656 120.400 0.209 0.000 2.451 41 K HA 0.055 4.430 4.320 0.091 0.000 0.280 41 K C -0.557 176.183 176.600 0.233 0.000 1.020 41 K CA -0.244 56.129 56.287 0.144 0.000 1.008 41 K CB 0.785 33.327 32.500 0.070 0.000 0.917 41 K HN -0.369 8.016 8.250 0.224 0.000 0.478 42 P HA -0.030 4.624 4.420 0.146 -0.147 0.215 42 P C -0.582 176.833 177.300 0.192 0.000 1.157 42 P CA 1.579 64.769 63.100 0.150 0.000 0.856 42 P CB 0.586 32.331 31.700 0.076 0.000 0.786 43 V N -5.038 114.946 119.914 0.115 0.000 2.789 43 V HA 0.704 5.125 4.120 0.114 -0.232 0.311 43 V C -2.135 173.943 176.094 -0.028 0.000 1.073 43 V CA -3.275 59.068 62.300 0.071 0.000 0.921 43 V CB 3.382 35.237 31.823 0.054 0.000 1.009 43 V HN -0.736 7.505 8.190 0.085 0.000 0.426 44 N N 7.029 125.657 118.700 -0.121 0.000 2.371 44 N HA 0.269 4.849 4.740 -0.267 0.000 0.280 44 N C -2.395 172.844 175.510 -0.452 0.000 1.084 44 N CA -0.257 52.607 53.050 -0.310 0.000 0.892 44 N CB 4.037 42.272 38.487 -0.419 0.000 1.653 44 N HN 0.290 8.616 8.380 -0.089 0.000 0.480 45 T N 5.851 120.022 114.554 -0.638 0.000 2.794 45 T HA 0.587 4.830 4.350 -0.465 -0.171 0.280 45 T C -1.290 172.894 174.700 -0.858 0.000 0.987 45 T CA -0.092 61.574 62.100 -0.724 0.000 0.993 45 T CB 1.123 69.312 68.868 -1.131 0.000 0.939 45 T HN -0.048 7.818 8.240 -0.623 0.000 0.449 46 F N 5.540 125.304 119.950 -0.310 0.000 2.443 46 F HA 0.423 4.962 4.527 -0.269 -0.174 0.335 46 F C -0.852 174.651 175.800 -0.495 0.000 1.104 46 F CA -1.177 56.638 58.000 -0.308 0.000 1.013 46 F CB 2.663 41.598 39.000 -0.109 0.000 1.136 46 F HN 0.197 8.393 8.300 -0.173 0.000 0.470 47 V N 2.058 121.848 119.914 -0.207 0.000 2.370 47 V HA 0.192 4.157 4.120 -0.258 0.000 0.283 47 V C -0.910 175.064 176.094 -0.200 0.000 1.023 47 V CA -0.888 61.294 62.300 -0.198 0.000 0.857 47 V CB 1.693 33.534 31.823 0.030 0.000 0.985 47 V HN 1.002 9.143 8.190 -0.082 0.000 0.443 48 H N 7.974 127.084 119.070 0.066 0.000 2.508 48 H HA 0.524 5.336 4.556 0.040 -0.233 0.224 48 H C -0.843 174.506 175.328 0.035 0.000 1.723 48 H CA -2.422 53.645 56.048 0.031 0.000 1.251 48 H CB -1.549 28.198 29.762 -0.026 0.000 1.627 48 H HN 0.293 8.462 8.280 -0.184 0.000 0.543 49 E N -1.608 118.668 120.200 0.127 0.000 2.433 49 E HA 0.351 4.756 4.350 0.092 0.000 0.278 49 E C -1.089 175.568 176.600 0.094 0.000 0.976 49 E CA -1.489 54.970 56.400 0.099 0.000 0.793 49 E CB 4.335 34.087 29.700 0.085 0.000 1.311 49 E HN -0.802 7.577 8.360 0.116 0.050 0.460 50 S N -0.330 115.415 115.700 0.076 0.000 2.573 50 S HA -0.099 4.413 4.470 0.070 0.000 0.277 50 S C 1.310 175.957 174.600 0.077 0.000 1.346 50 S CA -0.010 58.231 58.200 0.069 0.000 1.034 50 S CB 1.177 64.408 63.200 0.052 0.000 0.879 50 S HN 0.601 8.951 8.310 0.068 0.000 0.528 51 L N 3.822 125.091 121.223 0.078 0.000 2.042 51 L HA -0.254 4.151 4.340 0.110 0.000 0.210 51 L C 1.612 178.515 176.870 0.054 0.000 1.076 51 L CA 3.443 58.332 54.840 0.083 0.000 0.749 51 L CB -0.665 41.441 42.059 0.078 0.000 0.893 51 L HN 0.720 8.994 8.230 0.073 0.000 0.432 52 A N -2.708 120.136 122.820 0.040 0.000 1.908 52 A HA -0.342 3.987 4.320 0.016 0.000 0.218 52 A C 2.427 180.023 177.584 0.021 0.000 1.181 52 A CA 3.221 55.272 52.037 0.024 0.000 0.627 52 A CB -1.344 17.670 19.000 0.024 0.000 0.818 52 A HN 0.207 8.382 8.150 0.042 0.000 0.445 53 D N -1.570 118.851 120.400 0.034 0.000 2.144 53 D HA -0.183 4.473 4.640 0.028 0.000 0.200 53 D C 2.062 178.379 176.300 0.029 0.000 0.978 53 D CA 3.012 57.032 54.000 0.035 0.000 0.833 53 D CB -0.113 40.715 40.800 0.047 0.000 0.961 53 D HN -0.589 7.806 8.370 0.042 0.000 0.470 54 V N -0.371 119.571 119.914 0.047 0.000 2.379 54 V HA -0.403 3.747 4.120 0.049 0.000 0.245 54 V C 2.388 178.464 176.094 -0.030 0.000 1.044 54 V CA 3.581 65.911 62.300 0.051 0.000 1.036 54 V CB 0.249 32.161 31.823 0.148 0.000 0.664 54 V HN -0.644 7.583 8.190 0.062 0.000 0.453 55 Q N -0.316 119.460 119.800 -0.041 0.000 2.181 55 Q HA -0.346 3.896 4.340 -0.163 0.000 0.205 55 Q C 2.437 178.367 176.000 -0.115 0.000 0.980 55 Q CA 3.038 58.779 55.803 -0.103 0.000 0.862 55 Q CB -0.189 28.510 28.738 -0.066 0.000 0.905 55 Q HN 0.218 8.484 8.270 -0.008 0.000 0.429 56 A N -0.725 122.053 122.820 -0.071 0.000 2.024 56 A HA -0.208 4.070 4.320 -0.070 0.000 0.220 56 A C 1.724 179.232 177.584 -0.127 0.000 1.164 56 A CA 2.673 54.666 52.037 -0.073 0.000 0.643 56 A CB -0.639 18.346 19.000 -0.026 0.000 0.806 56 A HN -0.380 7.729 8.150 -0.043 0.015 0.451 57 V N -1.596 118.236 119.914 -0.137 0.000 2.594 57 V HA -0.516 3.642 4.120 -0.187 -0.150 0.253 57 V C 1.341 177.293 176.094 -0.236 0.000 1.069 57 V CA 3.729 65.930 62.300 -0.165 0.000 1.082 57 V CB -0.252 31.505 31.823 -0.110 0.000 0.680 57 V HN -0.559 7.529 8.190 -0.112 0.035 0.469 58 c N -2.112 116.275 118.600 -0.355 0.000 2.430 58 c HA -0.145 3.793 4.570 -1.054 0.000 0.288 58 c C 0.963 174.620 174.090 -0.722 0.000 1.448 58 c CA 1.487 57.389 56.329 -0.712 0.000 1.784 58 c CB -1.764 40.395 42.510 -0.585 0.000 1.776 58 c HN -0.356 7.674 8.230 -0.298 0.021 0.547 59 S N -2.605 112.892 115.700 -0.339 0.000 2.601 59 S HA 0.109 4.475 4.470 -0.173 0.000 0.244 59 S C -0.326 174.211 174.600 -0.104 0.000 1.001 59 S CA -0.379 57.718 58.200 -0.172 0.000 0.984 59 S CB 0.551 63.703 63.200 -0.080 0.000 0.842 59 S HN -0.303 7.685 8.310 -0.268 0.160 0.474 60 Q N 1.782 121.478 119.800 -0.173 0.000 3.058 60 Q HA 0.103 4.177 4.340 -0.443 0.000 0.200 60 Q C -1.098 174.861 176.000 -0.068 0.000 1.157 60 Q CA -1.354 54.193 55.803 -0.426 0.000 0.438 60 Q CB 1.876 30.044 28.738 -0.949 0.000 5.373 60 Q HN -0.510 7.499 8.270 -0.181 0.153 0.311 61 K N 1.358 121.658 120.400 -0.165 0.000 2.349 61 K HA -0.106 4.290 4.320 0.127 0.000 0.289 61 K C -0.880 175.698 176.600 -0.038 0.000 1.064 61 K CA -0.153 56.162 56.287 0.047 0.000 0.947 61 K CB 0.252 32.800 32.500 0.080 0.000 1.007 61 K HN -0.433 7.573 8.250 -0.407 0.000 0.478 62 N N 7.324 125.967 118.700 -0.095 0.000 2.442 62 N HA 0.151 4.485 4.740 -0.981 -0.183 0.265 62 N C -0.527 174.808 175.510 -0.292 0.000 1.138 62 N CA 0.065 52.844 53.050 -0.451 0.000 0.956 62 N CB 0.679 39.002 38.487 -0.273 0.000 1.067 62 N HN 0.283 8.667 8.380 0.007 0.000 0.474 63 V N 1.461 121.170 119.914 -0.342 0.000 3.001 63 V HA 0.483 4.512 4.120 -0.152 0.000 0.314 63 V C -1.746 174.236 176.094 -0.186 0.000 1.099 63 V CA -2.626 59.555 62.300 -0.197 0.000 0.989 63 V CB 4.018 35.754 31.823 -0.145 0.000 1.040 63 V HN 0.310 8.103 8.190 -0.473 0.114 0.434 64 A N 0.442 123.191 122.820 -0.118 0.000 2.445 64 A HA 0.023 4.408 4.320 -0.091 -0.121 0.242 64 A C 0.299 177.837 177.584 -0.077 0.000 1.075 64 A CA 0.161 52.145 52.037 -0.088 0.000 0.777 64 A CB 0.155 19.119 19.000 -0.059 0.000 1.013 64 A HN 0.056 8.147 8.150 -0.099 0.000 0.493 65 c N 1.624 120.190 118.600 -0.057 0.000 2.500 65 c HA 0.083 4.741 4.570 -0.030 -0.107 0.367 65 c C 2.508 176.591 174.090 -0.012 0.000 1.283 65 c CA -0.338 55.975 56.329 -0.026 0.000 2.456 65 c CB 0.693 43.200 42.510 -0.006 0.000 2.457 65 c HN 0.256 8.343 8.230 -0.056 0.109 0.632 66 K N 4.338 124.746 120.400 0.012 0.000 2.280 66 K HA -0.308 4.014 4.320 0.003 0.000 0.202 66 K C 0.340 176.945 176.600 0.009 0.000 1.047 66 K CA 2.830 59.126 56.287 0.014 0.000 0.942 66 K CB -0.428 32.093 32.500 0.035 0.000 0.739 66 K HN 0.344 8.910 8.250 0.031 -0.297 0.457 67 N N -2.690 116.013 118.700 0.004 0.000 2.398 67 N HA -0.056 4.681 4.740 -0.005 0.000 0.188 67 N C 0.499 175.998 175.510 -0.017 0.000 1.122 67 N CA -0.619 52.425 53.050 -0.010 0.000 0.866 67 N CB -0.848 37.622 38.487 -0.029 0.000 0.970 67 N HN -0.411 7.949 8.380 0.008 0.025 0.462 68 G N 0.115 108.904 108.800 -0.018 0.000 2.213 68 G HA2 -0.394 3.553 3.960 -0.021 0.000 0.226 68 G HA3 -0.394 3.555 3.960 -0.018 0.000 0.226 68 G C -0.305 174.579 174.900 -0.025 0.000 0.992 68 G CA -0.214 44.873 45.100 -0.021 0.000 0.632 68 G HN -0.274 7.839 8.290 -0.017 0.168 0.511 69 Q N -0.035 119.748 119.800 -0.028 0.000 2.454 69 Q HA 0.096 4.423 4.340 -0.023 0.000 0.247 69 Q C 0.096 176.074 176.000 -0.036 0.000 1.028 69 Q CA 0.355 56.141 55.803 -0.028 0.000 0.910 69 Q CB 0.739 29.459 28.738 -0.030 0.000 1.276 69 Q HN -0.295 8.198 8.270 -0.029 -0.240 0.489 70 T N -3.470 111.064 114.554 -0.033 0.000 3.266 70 T HA 0.226 4.528 4.350 -0.080 0.000 0.278 70 T C -0.836 173.824 174.700 -0.068 0.000 1.010 70 T CA -0.418 61.647 62.100 -0.058 0.000 0.909 70 T CB -0.581 68.258 68.868 -0.048 0.000 1.122 70 T HN 0.293 8.521 8.240 -0.019 0.000 0.536 71 N N -0.426 118.258 118.700 -0.026 0.000 2.376 71 N HA 0.075 4.861 4.740 0.078 0.000 0.249 71 N C -2.076 173.426 175.510 -0.012 0.000 1.140 71 N CA -0.804 52.278 53.050 0.054 0.000 0.870 71 N CB -0.701 37.883 38.487 0.161 0.000 1.124 71 N HN -0.074 8.298 8.380 -0.015 0.000 0.505 72 c N -0.994 117.479 118.600 -0.211 0.000 2.364 72 c HA 0.802 5.543 4.570 -0.050 -0.201 0.356 72 c C -1.023 172.722 174.090 -0.574 0.000 1.201 72 c CA 0.325 56.529 56.329 -0.209 0.000 2.227 72 c CB 1.880 44.309 42.510 -0.135 0.000 2.387 72 c HN -0.673 7.356 8.230 -0.230 0.064 0.546 73 Y N -0.430 119.799 120.300 -0.119 0.000 2.386 73 Y HA 0.453 5.175 4.550 -0.104 -0.234 0.334 73 Y C -1.686 174.119 175.900 -0.159 0.000 1.002 73 Y CA -1.240 56.782 58.100 -0.130 0.000 1.068 73 Y CB 3.865 42.239 38.460 -0.143 0.000 1.203 73 Y HN 0.699 8.968 8.280 -0.019 0.000 0.443 74 Q N 4.592 124.359 119.800 -0.055 0.000 2.274 74 Q HA 0.627 5.117 4.340 -0.069 -0.190 0.256 74 Q C -0.149 175.803 176.000 -0.081 0.000 0.927 74 Q CA -2.028 53.735 55.803 -0.068 0.000 0.939 74 Q CB 3.257 31.950 28.738 -0.075 0.000 1.201 74 Q HN 0.640 8.864 8.270 -0.076 0.000 0.426 75 S N 6.399 122.088 115.700 -0.019 0.000 2.533 75 S HA 0.155 4.759 4.470 -0.118 -0.205 0.282 75 S C 1.228 175.918 174.600 0.150 0.000 1.304 75 S CA -0.073 58.130 58.200 0.005 0.000 1.063 75 S CB 0.677 63.921 63.200 0.074 0.000 0.881 75 S HN 0.148 8.464 8.310 0.010 0.000 0.493 76 Y N 5.698 126.070 120.300 0.120 0.000 2.145 76 Y HA -0.328 4.260 4.550 0.064 0.000 0.286 76 Y C 1.095 177.129 175.900 0.223 0.000 1.145 76 Y CA 2.010 60.179 58.100 0.115 0.000 1.148 76 Y CB -0.296 38.206 38.460 0.071 0.000 0.981 76 Y HN 0.641 9.217 8.280 -0.104 -0.359 0.507 77 S N -1.652 114.249 115.700 0.336 0.000 2.632 77 S HA 0.186 4.777 4.470 0.202 0.000 0.271 77 S C -0.454 174.182 174.600 0.060 0.000 1.260 77 S CA 0.049 58.368 58.200 0.198 0.000 1.010 77 S CB 1.035 64.306 63.200 0.119 0.000 0.965 77 S HN -0.309 8.173 8.310 0.286 0.000 0.534 78 T N -1.212 113.255 114.554 -0.144 0.000 2.913 78 T HA -0.036 4.182 4.350 -0.409 -0.114 0.287 78 T C -1.007 173.639 174.700 -0.090 0.000 1.008 78 T CA -0.236 61.683 62.100 -0.301 0.000 1.067 78 T CB 0.902 69.523 68.868 -0.412 0.000 0.996 78 T HN 0.087 8.271 8.240 -0.093 0.000 0.513 79 M N 4.303 123.869 119.600 -0.057 0.000 2.591 79 M HA 0.254 4.868 4.480 0.017 -0.124 0.306 79 M C -1.452 174.861 176.300 0.021 0.000 1.190 79 M CA -0.810 54.496 55.300 0.010 0.000 0.889 79 M CB 4.928 37.555 32.600 0.045 0.000 1.728 79 M HN 0.777 8.916 8.290 -0.078 0.105 0.458 80 S N 2.446 118.176 115.700 0.049 0.000 2.465 80 S HA 0.446 5.097 4.470 0.057 -0.147 0.279 80 S C -0.547 174.101 174.600 0.081 0.000 1.201 80 S CA -0.549 57.699 58.200 0.079 0.000 1.053 80 S CB 0.376 63.640 63.200 0.107 0.000 0.953 80 S HN 0.276 8.966 8.310 0.059 -0.345 0.488 81 I N 1.070 121.675 120.570 0.058 0.000 3.145 81 I HA 1.087 5.281 4.170 -0.202 -0.146 0.313 81 I C -1.837 174.306 176.117 0.043 0.000 1.122 81 I CA -2.567 58.710 61.300 -0.039 0.000 0.987 81 I CB 4.676 42.658 38.000 -0.030 0.000 1.236 81 I HN 0.398 8.644 8.210 0.061 0.000 0.453 82 T N 3.302 117.862 114.554 0.011 0.000 2.840 82 T HA 0.534 5.118 4.350 0.100 -0.174 0.287 82 T C -1.364 173.394 174.700 0.097 0.000 0.991 82 T CA -0.503 61.672 62.100 0.125 0.000 0.964 82 T CB 1.892 70.906 68.868 0.244 0.000 0.954 82 T HN 0.081 8.264 8.240 -0.096 0.000 0.438 83 D N 7.351 127.792 120.400 0.069 0.000 2.264 83 D HA 0.332 4.960 4.640 -0.021 0.000 0.250 83 D C -1.319 175.043 176.300 0.103 0.000 1.113 83 D CA -0.015 54.009 54.000 0.040 0.000 0.871 83 D CB 1.669 42.488 40.800 0.033 0.000 1.167 83 D HN 0.160 8.571 8.370 0.068 0.000 0.447 84 c N 3.363 122.014 118.600 0.084 0.000 2.271 84 c HA 0.753 5.626 4.570 0.179 -0.196 0.323 84 c C -0.730 173.475 174.090 0.193 0.000 1.245 84 c CA -1.543 54.864 56.329 0.129 0.000 1.548 84 c CB 0.567 43.077 42.510 -0.001 0.000 2.214 84 c HN 0.188 8.429 8.230 0.019 0.000 0.477 85 R N 3.175 123.835 120.500 0.267 0.000 2.393 85 R HA 0.669 5.351 4.340 0.249 -0.193 0.315 85 R C -0.524 175.915 176.300 0.232 0.000 0.952 85 R CA -2.043 54.203 56.100 0.243 0.000 0.842 85 R CB 3.087 33.462 30.300 0.124 0.000 1.163 85 R HN 0.091 8.506 8.270 0.242 0.000 0.450 86 E N 7.312 127.586 120.200 0.123 0.000 2.653 86 E HA -0.302 3.925 4.350 -0.551 -0.208 0.264 86 E C 0.586 177.126 176.600 -0.100 0.000 0.949 86 E CA 1.619 57.890 56.400 -0.214 0.000 0.953 86 E CB 0.662 30.251 29.700 -0.185 0.000 0.925 86 E HN 0.012 8.501 8.360 0.214 0.000 0.475 87 T N 4.636 119.108 114.554 -0.137 0.000 2.862 87 T HA 0.138 4.468 4.350 -0.033 0.000 0.276 87 T C 2.010 176.674 174.700 -0.061 0.000 0.974 87 T CA -1.952 60.109 62.100 -0.065 0.000 0.966 87 T CB 0.817 69.653 68.868 -0.052 0.000 1.072 87 T HN -0.059 8.054 8.240 -0.212 0.000 0.538 88 G N -0.041 108.739 108.800 -0.034 0.000 2.471 88 G HA2 -0.083 3.861 3.960 -0.026 0.000 0.219 88 G HA3 -0.083 3.866 3.960 -0.018 0.000 0.219 88 G C 0.678 175.560 174.900 -0.030 0.000 1.125 88 G CA 1.207 46.291 45.100 -0.026 0.000 0.775 88 G HN 0.472 8.748 8.290 -0.024 0.000 0.548 89 S N -0.630 115.049 115.700 -0.036 0.000 2.558 89 S HA 0.029 4.483 4.470 -0.026 0.000 0.217 89 S C -0.497 174.075 174.600 -0.047 0.000 0.975 89 S CA 0.122 58.302 58.200 -0.033 0.000 0.912 89 S CB 0.536 63.720 63.200 -0.027 0.000 0.776 89 S HN -0.481 7.775 8.310 -0.038 0.031 0.526 90 S N 1.710 117.366 115.700 -0.073 0.000 2.516 90 S HA -0.173 4.238 4.470 -0.098 0.000 0.282 90 S C -0.584 173.985 174.600 -0.053 0.000 1.286 90 S CA 1.221 59.361 58.200 -0.100 0.000 1.066 90 S CB 0.401 63.485 63.200 -0.194 0.000 0.884 90 S HN -0.828 7.275 8.310 -0.080 0.159 0.491 91 K N 9.419 129.800 120.400 -0.032 0.000 2.668 91 K HA 0.252 4.590 4.320 0.029 0.000 0.246 91 K C -1.812 174.809 176.600 0.035 0.000 0.976 91 K CA -1.327 54.967 56.287 0.011 0.000 0.902 91 K CB 2.937 35.437 32.500 0.000 0.000 1.172 91 K HN -0.172 8.051 8.250 -0.044 0.000 0.452 92 Y N 7.416 127.696 120.300 -0.032 0.000 2.811 92 Y HA -0.156 4.385 4.550 -0.016 0.000 0.334 92 Y C -0.980 174.912 175.900 -0.012 0.000 1.247 92 Y CA 0.080 58.170 58.100 -0.017 0.000 1.526 92 Y CB 0.349 38.804 38.460 -0.009 0.000 1.284 92 Y HN 0.430 8.836 8.280 0.210 0.000 0.586 93 P HA 0.147 3.559 4.420 -1.680 0.000 0.268 93 P C -1.509 175.565 177.300 -0.376 0.000 1.329 93 P CA 0.105 62.593 63.100 -1.021 0.000 0.899 93 P CB 1.178 32.306 31.700 -0.954 0.000 1.378 94 N N 2.617 121.197 118.700 -0.200 0.000 3.034 94 N HA 0.107 4.789 4.740 -0.096 0.000 0.265 94 N C -1.437 174.033 175.510 -0.067 0.000 1.166 94 N CA -0.981 52.008 53.050 -0.103 0.000 1.081 94 N CB -1.125 37.317 38.487 -0.076 0.000 1.378 94 N HN -0.181 8.042 8.380 -0.179 0.050 0.520 95 c N 1.463 120.040 118.600 -0.038 0.000 2.624 95 c HA 0.168 4.672 4.570 -0.110 0.000 0.397 95 c C -0.052 173.966 174.090 -0.120 0.000 1.331 95 c CA 0.310 56.602 56.329 -0.061 0.000 1.716 95 c CB -2.027 40.542 42.510 0.098 0.000 2.452 95 c HN -0.320 7.854 8.230 -0.028 0.040 0.586 96 A N 5.542 128.207 122.820 -0.258 0.000 2.317 96 A HA 0.458 5.113 4.320 -0.051 -0.366 0.327 96 A C -1.842 175.493 177.584 -0.415 0.000 1.178 96 A CA -1.691 50.234 52.037 -0.187 0.000 0.817 96 A CB 2.632 21.573 19.000 -0.097 0.000 1.189 96 A HN 0.218 8.202 8.150 -0.276 0.000 0.489 97 Y N 1.491 121.806 120.300 0.026 0.000 2.446 97 Y HA 0.142 4.839 4.550 0.037 -0.125 0.345 97 Y C -0.328 175.597 175.900 0.041 0.000 0.984 97 Y CA -0.539 57.583 58.100 0.038 0.000 1.058 97 Y CB 4.122 42.611 38.460 0.049 0.000 1.220 97 Y HN 0.053 8.893 8.280 0.164 -0.462 0.455 98 K N 2.826 123.335 120.400 0.182 0.000 2.174 98 K HA 0.170 4.557 4.320 0.112 0.000 0.275 98 K C -1.015 175.683 176.600 0.163 0.000 1.015 98 K CA -0.957 55.410 56.287 0.135 0.000 0.933 98 K CB 1.875 34.429 32.500 0.089 0.000 1.025 98 K HN 0.654 9.006 8.250 0.170 0.000 0.463 99 T N 7.339 121.972 114.554 0.132 0.000 2.772 99 T HA 0.223 4.799 4.350 0.167 -0.126 0.288 99 T C -0.859 173.902 174.700 0.100 0.000 0.994 99 T CA -0.208 61.976 62.100 0.141 0.000 0.951 99 T CB 1.106 70.064 68.868 0.150 0.000 0.933 99 T HN 0.182 8.487 8.240 0.109 0.000 0.447 100 T N 8.760 123.372 114.554 0.097 0.000 2.809 100 T HA 0.333 4.717 4.350 0.056 0.000 0.284 100 T C -1.516 173.219 174.700 0.059 0.000 0.992 100 T CA -0.555 61.585 62.100 0.067 0.000 0.957 100 T CB 1.519 70.422 68.868 0.059 0.000 0.942 100 T HN 0.549 8.856 8.240 0.112 0.000 0.439 101 Q N 6.867 126.689 119.800 0.037 0.000 2.293 101 Q HA 0.213 4.712 4.340 0.040 -0.134 0.251 101 Q C -0.839 175.179 176.000 0.029 0.000 0.930 101 Q CA -0.029 55.791 55.803 0.028 0.000 0.893 101 Q CB 1.231 29.968 28.738 -0.003 0.000 1.215 101 Q HN 0.447 8.735 8.270 0.030 0.000 0.425 102 A N 3.004 125.845 122.820 0.034 0.000 2.609 102 A HA 0.268 4.602 4.320 0.022 0.000 0.291 102 A C -2.844 174.754 177.584 0.022 0.000 1.096 102 A CA -0.305 51.748 52.037 0.027 0.000 0.684 102 A CB 3.595 22.615 19.000 0.033 0.000 1.282 102 A HN 0.513 8.689 8.150 0.043 0.000 0.412 103 N N 0.551 119.255 118.700 0.006 0.000 2.576 103 N HA 0.754 5.718 4.740 -0.008 -0.229 0.269 103 N C -1.306 174.174 175.510 -0.051 0.000 1.058 103 N CA -0.419 52.621 53.050 -0.016 0.000 0.860 103 N CB 2.214 40.688 38.487 -0.020 0.000 1.249 103 N HN 0.223 8.606 8.380 0.005 0.000 0.525 104 K N 1.268 121.633 120.400 -0.058 0.000 2.433 104 K HA 0.386 4.636 4.320 -0.116 0.000 0.252 104 K C -1.370 175.129 176.600 -0.169 0.000 1.015 104 K CA -2.589 53.648 56.287 -0.083 0.000 0.860 104 K CB 3.991 36.509 32.500 0.031 0.000 1.359 104 K HN 0.053 8.284 8.250 -0.033 0.000 0.452 105 H N -0.195 118.902 119.070 0.044 0.000 2.652 105 H HA 0.319 4.897 4.556 0.037 0.000 0.349 105 H C 0.928 176.264 175.328 0.013 0.000 1.099 105 H CA 1.131 57.197 56.048 0.031 0.000 1.417 105 H CB 0.344 30.120 29.762 0.023 0.000 1.457 105 H HN 0.324 8.562 8.280 -0.070 0.000 0.568 106 I N -3.043 117.579 120.570 0.087 0.000 2.577 106 I HA 0.600 4.848 4.170 -0.055 -0.111 0.305 106 I C -1.601 174.412 176.117 -0.174 0.000 0.986 106 I CA -1.335 59.934 61.300 -0.052 0.000 1.189 106 I CB 2.470 40.473 38.000 0.004 0.000 1.355 106 I HN 0.188 8.453 8.210 0.091 0.000 0.476 107 I N 2.013 122.341 120.570 -0.403 0.000 2.418 107 I HA 0.847 5.144 4.170 -0.224 -0.262 0.287 107 I C -0.868 174.943 176.117 -0.509 0.000 1.008 107 I CA -1.632 59.461 61.300 -0.344 0.000 1.104 107 I CB 1.863 39.714 38.000 -0.248 0.000 1.264 107 I HN 0.393 8.240 8.210 -0.605 0.000 0.438 108 V N 1.001 120.732 119.914 -0.305 0.000 2.823 108 V HA 0.896 4.940 4.120 -0.342 -0.129 0.312 108 V C -1.948 174.083 176.094 -0.107 0.000 1.072 108 V CA -3.687 58.455 62.300 -0.263 0.000 0.937 108 V CB 4.065 35.733 31.823 -0.258 0.000 1.013 108 V HN 0.300 8.372 8.190 -0.197 0.000 0.430 109 A N 2.232 125.029 122.820 -0.038 0.000 2.331 109 A HA 0.494 5.026 4.320 0.034 -0.192 0.283 109 A C -1.001 176.511 177.584 -0.119 0.000 1.142 109 A CA -1.617 50.430 52.037 0.016 0.000 0.812 109 A CB 1.315 20.389 19.000 0.124 0.000 1.074 109 A HN -0.004 8.141 8.150 -0.009 0.000 0.497 110 c N 2.992 121.489 118.600 -0.171 0.000 2.507 110 c HA 0.729 5.162 4.570 -0.500 -0.163 0.319 110 c C -0.983 172.821 174.090 -0.477 0.000 1.208 110 c CA -0.751 55.248 56.329 -0.550 0.000 1.619 110 c CB 2.223 44.066 42.510 -1.113 0.000 2.230 110 c HN 0.207 8.410 8.230 -0.045 0.000 0.492 111 E N 0.535 120.507 120.200 -0.379 0.000 2.413 111 E HA 0.145 4.562 4.350 0.113 0.000 0.277 111 E C -1.102 175.509 176.600 0.019 0.000 0.958 111 E CA -0.904 55.467 56.400 -0.048 0.000 0.779 111 E CB 5.019 34.712 29.700 -0.011 0.000 1.278 111 E HN 0.120 8.234 8.360 -0.411 0.000 0.456 112 G N -0.108 108.770 108.800 0.130 0.000 2.710 112 G HA2 -0.340 3.666 3.960 0.076 0.000 0.668 112 G HA3 -0.340 3.653 3.960 0.055 0.000 0.668 112 G C -2.519 172.464 174.900 0.139 0.000 1.320 112 G CA -0.459 44.699 45.100 0.096 0.000 0.860 112 G HN 0.088 8.473 8.290 0.159 0.000 0.538 113 N N -1.007 117.737 118.700 0.075 0.000 2.519 113 N HA 0.392 5.180 4.740 0.081 0.000 0.286 113 N C -1.902 173.628 175.510 0.034 0.000 1.079 113 N CA -2.040 51.044 53.050 0.058 0.000 0.878 113 N CB 0.724 39.228 38.487 0.028 0.000 1.375 113 N HN -0.155 8.257 8.380 0.053 0.000 0.514 114 P HA -0.037 4.409 4.420 0.044 0.000 0.269 114 P C -2.267 175.080 177.300 0.077 0.000 1.215 114 P CA -0.201 62.923 63.100 0.041 0.000 0.780 114 P CB 0.761 32.470 31.700 0.016 0.000 0.898 115 Y N 3.312 123.561 120.300 -0.084 0.000 2.585 115 Y HA -0.087 4.524 4.550 -0.097 -0.119 0.354 115 Y C -0.900 174.908 175.900 -0.154 0.000 1.024 115 Y CA -0.386 57.644 58.100 -0.116 0.000 1.321 115 Y CB -0.475 37.900 38.460 -0.143 0.000 1.151 115 Y HN 0.059 8.436 8.280 0.163 0.000 0.525 116 V N 0.500 120.235 119.914 -0.298 0.000 3.102 116 V HA 0.681 4.612 4.120 -0.315 0.000 0.312 116 V C -2.727 173.097 176.094 -0.450 0.000 1.135 116 V CA -4.637 57.472 62.300 -0.317 0.000 1.022 116 V CB 2.543 34.258 31.823 -0.179 0.000 1.056 116 V HN -0.432 7.583 8.190 -0.292 0.000 0.436 117 P HA 0.150 4.361 4.420 -0.643 -0.176 0.271 117 P C -0.040 176.854 177.300 -0.678 0.000 1.216 117 P CA 0.293 62.901 63.100 -0.819 0.000 0.771 117 P CB 0.137 30.948 31.700 -1.481 0.000 0.864 118 V N -7.094 112.612 119.914 -0.346 0.000 3.451 118 V HA 0.314 4.469 4.120 0.059 0.000 0.288 118 V C -0.944 175.329 176.094 0.298 0.000 1.502 118 V CA -1.200 61.101 62.300 0.002 0.000 1.026 118 V CB 2.236 34.061 31.823 0.004 0.000 0.840 118 V HN 0.445 8.459 8.190 -0.294 0.000 0.437 119 H N -0.355 118.818 119.070 0.171 0.000 2.974 119 H HA 0.248 5.032 4.556 0.379 0.000 0.366 119 H C -2.522 172.959 175.328 0.254 0.000 1.155 119 H CA -0.515 55.692 56.048 0.265 0.000 1.186 119 H CB 3.365 33.192 29.762 0.108 0.000 1.799 119 H HN -0.935 7.432 8.280 0.145 0.000 0.541 120 F N 5.592 125.259 119.950 -0.471 0.000 2.405 120 F HA 0.067 4.404 4.527 -0.317 0.000 0.355 120 F C -1.663 173.588 175.800 -0.916 0.000 1.121 120 F CA -0.328 57.294 58.000 -0.631 0.000 1.112 120 F CB 1.409 39.719 39.000 -1.150 0.000 1.126 120 F HN 0.458 8.641 8.300 -0.196 0.000 0.481 121 D N 7.114 127.007 120.400 -0.844 0.000 2.269 121 D HA 0.100 4.523 4.640 -0.361 0.000 0.220 121 D C -0.354 175.820 176.300 -0.209 0.000 0.962 121 D CA 0.838 54.588 54.000 -0.418 0.000 0.884 121 D CB 2.890 43.586 40.800 -0.173 0.000 1.023 121 D HN 0.376 8.188 8.370 -0.930 0.000 0.484 122 A N -3.166 119.423 122.820 -0.385 0.000 2.544 122 A HA 0.204 4.585 4.320 0.102 0.000 0.291 122 A C -2.798 174.723 177.584 -0.105 0.000 1.055 122 A CA -0.150 51.838 52.037 -0.082 0.000 0.651 122 A CB 1.759 20.732 19.000 -0.045 0.000 1.296 122 A HN -0.651 7.040 8.150 -0.764 0.000 0.431 123 S N -0.674 115.093 115.700 0.112 0.000 2.536 123 S HA 0.993 5.649 4.470 0.056 -0.152 0.298 123 S C -0.808 173.844 174.600 0.086 0.000 1.083 123 S CA -1.335 56.932 58.200 0.113 0.000 0.995 123 S CB 2.936 66.265 63.200 0.214 0.000 1.058 123 S HN -0.024 8.379 8.310 0.154 0.000 0.488 124 V N 0.000 119.975 119.914 0.102 0.000 2.409 124 V HA 0.000 4.171 4.120 0.085 0.000 0.244 124 V CA 0.000 62.365 62.300 0.108 0.000 1.235 124 V CB 0.000 31.867 31.823 0.073 0.000 1.184 124 V HN 0.000 8.265 8.190 0.125 0.000 0.556