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 1a5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYANcAYKTT 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 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 1.502 121.710 120.200 0.012 0.000 2.156 2 E HA 0.224 4.572 4.350 -0.003 0.000 0.279 2 E C -0.815 175.799 176.600 0.023 0.000 0.965 2 E CA -0.651 55.759 56.400 0.017 0.000 0.789 2 E CB 1.155 30.863 29.700 0.014 0.000 1.098 2 E HN 0.563 8.923 8.360 -0.000 0.000 0.397 3 T N 1.556 116.126 114.554 0.026 0.000 2.932 3 T HA 0.170 4.518 4.350 -0.003 0.000 0.312 3 T C 1.264 175.990 174.700 0.044 0.000 1.071 3 T CA -0.002 62.116 62.100 0.030 0.000 1.128 3 T CB 1.517 70.401 68.868 0.027 0.000 0.984 3 T HN 0.519 8.759 8.240 -0.000 0.000 0.549 4 A N 2.400 125.247 122.820 0.045 0.000 2.024 4 A HA 0.141 4.459 4.320 -0.003 0.000 0.220 4 A C 2.571 180.212 177.584 0.095 0.000 1.164 4 A CA 1.749 53.826 52.037 0.068 0.000 0.643 4 A CB -1.311 17.719 19.000 0.050 0.000 0.806 4 A HN 1.246 9.396 8.150 -0.000 0.000 0.451 5 A N -0.420 122.440 122.820 0.066 0.000 1.898 5 A HA 0.332 4.651 4.320 -0.003 0.000 0.214 5 A C 2.457 180.121 177.584 0.133 0.000 1.183 5 A CA 1.522 53.607 52.037 0.079 0.000 0.622 5 A CB -0.884 18.132 19.000 0.026 0.000 0.824 5 A HN 0.983 9.133 8.150 -0.000 0.000 0.444 6 A N -0.158 122.716 122.820 0.090 0.000 1.972 6 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 6 A C 2.123 179.756 177.584 0.082 0.000 1.169 6 A CA 1.848 53.932 52.037 0.079 0.000 0.635 6 A CB -0.397 18.631 19.000 0.047 0.000 0.810 6 A HN 0.492 8.642 8.150 -0.000 0.000 0.446 7 K N -1.418 119.035 120.400 0.088 0.000 2.097 7 K HA -0.127 4.191 4.320 -0.003 0.000 0.205 7 K C 1.770 178.418 176.600 0.081 0.000 1.050 7 K CA 1.463 57.786 56.287 0.060 0.000 0.938 7 K CB -0.281 32.260 32.500 0.069 0.000 0.718 7 K HN 0.464 8.714 8.250 -0.000 0.000 0.442 8 F N 2.195 122.174 119.950 0.048 0.000 2.186 8 F HA -0.109 4.417 4.527 -0.003 0.000 0.299 8 F C 1.721 177.577 175.800 0.094 0.000 1.090 8 F CA 1.467 59.556 58.000 0.147 0.000 1.307 8 F CB 0.107 39.201 39.000 0.156 0.000 1.019 8 F HN 0.093 8.393 8.300 -0.000 0.000 0.489 9 E N 0.115 120.433 120.200 0.196 0.000 2.047 9 E HA -0.231 4.118 4.350 -0.003 0.000 0.191 9 E C 2.286 178.850 176.600 -0.061 0.000 0.987 9 E CA 1.190 57.639 56.400 0.081 0.000 0.799 9 E CB -0.298 29.480 29.700 0.130 0.000 0.752 9 E HN 0.381 8.741 8.360 -0.000 0.000 0.449 10 R N 1.090 121.553 120.500 -0.062 0.000 2.081 10 R HA -0.190 4.149 4.340 -0.003 0.000 0.235 10 R C 2.101 178.283 176.300 -0.197 0.000 1.131 10 R CA 1.753 57.801 56.100 -0.087 0.000 0.960 10 R CB 0.032 30.293 30.300 -0.064 0.000 0.856 10 R HN 0.201 8.471 8.270 -0.000 0.000 0.436 11 Q N -1.516 118.040 119.800 -0.407 0.000 2.245 11 Q HA -0.070 4.268 4.340 -0.003 0.000 0.201 11 Q C 1.178 176.455 176.000 -1.206 0.000 0.955 11 Q CA 0.852 56.182 55.803 -0.788 0.000 0.870 11 Q CB 0.362 28.469 28.738 -1.052 0.000 0.945 11 Q HN 0.587 8.857 8.270 -0.000 0.000 0.461 12 H N -1.717 116.982 119.070 -0.619 0.000 3.205 12 H HA 0.237 4.791 4.556 -0.002 0.000 0.252 12 H C 0.273 175.386 175.328 -0.359 0.000 1.015 12 H CA 0.003 55.606 56.048 -0.741 0.000 1.192 12 H CB 0.751 29.845 29.762 -1.113 0.000 1.474 12 H HN 0.108 8.388 8.280 -0.000 0.000 0.484 13 M N 1.606 121.138 119.600 -0.114 0.000 2.180 13 M HA 0.157 4.636 4.480 -0.003 0.000 0.358 13 M C -0.255 176.102 176.300 0.095 0.000 1.233 13 M CA 0.178 55.488 55.300 0.018 0.000 1.114 13 M CB 0.943 33.574 32.600 0.052 0.000 1.594 13 M HN 0.016 8.306 8.290 -0.000 0.000 0.467 14 D N 1.137 121.584 120.400 0.079 0.000 2.978 14 D HA 0.247 4.885 4.640 -0.003 0.000 0.268 14 D C 0.072 176.469 176.300 0.162 0.000 1.252 14 D CA 0.005 54.076 54.000 0.119 0.000 0.771 14 D CB 0.571 41.467 40.800 0.160 0.000 1.361 14 D HN 0.438 8.808 8.370 -0.000 0.000 0.558 15 S N -0.881 114.888 115.700 0.114 0.000 2.489 15 S HA -0.113 4.356 4.470 -0.003 0.000 0.228 15 S C 2.075 176.737 174.600 0.103 0.000 0.995 15 S CA 0.824 59.091 58.200 0.111 0.000 0.934 15 S CB 0.092 63.339 63.200 0.079 0.000 0.771 15 S HN 0.531 8.841 8.310 -0.000 0.000 0.522 16 S N 1.015 116.771 115.700 0.094 0.000 2.399 16 S HA -0.062 4.406 4.470 -0.003 0.000 0.231 16 S C 1.024 175.658 174.600 0.057 0.000 1.022 16 S CA 1.107 59.344 58.200 0.062 0.000 0.983 16 S CB -0.492 62.735 63.200 0.046 0.000 0.803 16 S HN 0.410 8.720 8.310 -0.000 0.000 0.480 17 T N 0.478 115.084 114.554 0.087 0.000 2.945 17 T HA 0.525 4.874 4.350 -0.003 0.000 0.286 17 T C 1.091 175.773 174.700 -0.031 0.000 1.025 17 T CA -0.131 61.971 62.100 0.003 0.000 1.039 17 T CB 1.743 70.582 68.868 -0.050 0.000 1.068 17 T HN 0.339 8.579 8.240 -0.000 0.000 0.497 18 S N 1.825 117.464 115.700 -0.103 0.000 2.446 18 S HA 0.558 5.027 4.470 -0.003 0.000 0.225 18 S C 0.725 175.171 174.600 -0.255 0.000 1.016 18 S CA 0.140 58.284 58.200 -0.094 0.000 0.943 18 S CB -0.120 63.039 63.200 -0.068 0.000 0.786 18 S HN 1.246 9.556 8.310 -0.000 0.000 0.508 19 A N 0.138 122.651 122.820 -0.511 0.000 2.549 19 A HA 0.704 5.023 4.320 -0.003 0.000 0.291 19 A C -0.684 176.461 177.584 -0.730 0.000 1.034 19 A CA -0.582 51.003 52.037 -0.753 0.000 0.655 19 A CB -0.221 18.583 19.000 -0.327 0.000 1.299 19 A HN 1.132 9.282 8.150 -0.000 0.000 0.427 20 A N 1.086 123.441 122.820 -0.774 0.000 2.550 20 A HA 0.414 4.732 4.320 -0.003 0.000 0.263 20 A C 1.395 178.780 177.584 -0.333 0.000 1.065 20 A CA 0.808 52.406 52.037 -0.732 0.000 0.786 20 A CB -0.689 17.983 19.000 -0.547 0.000 0.985 20 A HN 2.046 10.196 8.150 -0.000 0.000 0.518 21 S N 2.015 117.594 115.700 -0.202 0.000 2.377 21 S HA 0.087 4.555 4.470 -0.003 0.000 0.223 21 S C 1.023 175.601 174.600 -0.036 0.000 1.030 21 S CA 0.725 58.874 58.200 -0.085 0.000 0.970 21 S CB -0.430 62.753 63.200 -0.028 0.000 0.830 21 S HN 1.747 10.057 8.310 -0.000 0.000 0.473 22 S N 0.601 116.308 115.700 0.012 0.000 2.697 22 S HA 0.535 5.004 4.470 -0.003 0.000 0.289 22 S C 0.628 175.262 174.600 0.057 0.000 1.149 22 S CA -0.083 58.133 58.200 0.027 0.000 0.850 22 S CB 1.316 64.537 63.200 0.034 0.000 1.151 22 S HN 0.376 8.686 8.310 -0.000 0.000 0.491 23 S N 0.278 116.006 115.700 0.047 0.000 2.547 23 S HA 0.003 4.471 4.470 -0.003 0.000 0.235 23 S C 0.771 175.424 174.600 0.089 0.000 0.980 23 S CA 0.956 59.195 58.200 0.064 0.000 0.941 23 S CB -0.981 62.246 63.200 0.045 0.000 0.763 23 S HN 0.744 9.054 8.310 -0.000 0.000 0.532 24 N N -0.380 118.372 118.700 0.085 0.000 2.280 24 N HA 0.218 4.956 4.740 -0.003 0.000 0.192 24 N C 0.964 176.519 175.510 0.076 0.000 1.109 24 N CA -0.073 53.021 53.050 0.074 0.000 0.855 24 N CB -0.122 38.388 38.487 0.039 0.000 0.974 24 N HN 0.462 8.842 8.380 -0.000 0.000 0.482 25 Y N 0.868 121.150 120.300 -0.031 0.000 2.081 25 Y HA -0.381 4.168 4.550 -0.002 0.000 0.280 25 Y C 2.073 177.914 175.900 -0.098 0.000 1.163 25 Y CA 1.592 59.645 58.100 -0.080 0.000 1.135 25 Y CB -0.566 37.842 38.460 -0.086 0.000 0.970 25 Y HN 0.104 8.384 8.280 -0.000 0.000 0.498 26 c N 0.663 119.370 118.600 0.179 0.000 2.413 26 c HA -0.212 4.356 4.570 -0.003 0.000 0.276 26 c C 2.497 176.548 174.090 -0.065 0.000 1.248 26 c CA 1.731 58.086 56.329 0.044 0.000 1.742 26 c CB -1.737 40.883 42.510 0.184 0.000 2.017 26 c HN 0.685 8.915 8.230 -0.000 0.000 0.481 27 N N -0.220 118.527 118.700 0.079 0.000 2.166 27 N HA -0.183 4.555 4.740 -0.003 0.000 0.186 27 N C 1.846 177.345 175.510 -0.018 0.000 1.019 27 N CA 1.146 54.277 53.050 0.135 0.000 0.856 27 N CB -0.118 38.445 38.487 0.126 0.000 0.993 27 N HN 0.587 8.967 8.380 -0.000 0.000 0.426 28 Q N -0.126 119.598 119.800 -0.126 0.000 1.941 28 Q HA -0.015 4.324 4.340 -0.003 0.000 0.201 28 Q C 1.986 177.809 176.000 -0.295 0.000 0.982 28 Q CA 1.318 57.001 55.803 -0.200 0.000 0.839 28 Q CB 0.085 28.664 28.738 -0.266 0.000 0.904 28 Q HN 0.292 8.562 8.270 -0.000 0.000 0.427 29 M N -0.448 118.823 119.600 -0.549 0.000 2.159 29 M HA -0.140 4.338 4.480 -0.003 0.000 0.263 29 M C 2.049 178.179 176.300 -0.283 0.000 1.063 29 M CA 1.263 56.187 55.300 -0.627 0.000 1.110 29 M CB -0.654 31.113 32.600 -1.388 0.000 1.374 29 M HN 0.360 8.650 8.290 -0.000 0.000 0.411 30 M N -0.117 119.349 119.600 -0.224 0.000 2.202 30 M HA -0.189 4.289 4.480 -0.003 0.000 0.262 30 M C 2.073 178.329 176.300 -0.075 0.000 1.063 30 M CA 1.544 56.752 55.300 -0.153 0.000 1.097 30 M CB -1.230 31.084 32.600 -0.476 0.000 1.382 30 M HN 0.212 8.502 8.290 -0.000 0.000 0.413 31 K N 0.599 120.958 120.400 -0.068 0.000 2.021 31 K HA -0.032 4.286 4.320 -0.003 0.000 0.205 31 K C 1.915 178.483 176.600 -0.052 0.000 1.047 31 K CA 1.654 57.923 56.287 -0.030 0.000 0.943 31 K CB -0.019 32.470 32.500 -0.017 0.000 0.725 31 K HN 0.257 8.507 8.250 -0.000 0.000 0.439 32 S N 0.456 116.101 115.700 -0.091 0.000 2.474 32 S HA -0.007 4.461 4.470 -0.003 0.000 0.235 32 S C 1.456 176.018 174.600 -0.063 0.000 0.997 32 S CA 0.526 58.676 58.200 -0.082 0.000 0.949 32 S CB -0.129 63.002 63.200 -0.114 0.000 0.766 32 S HN 0.188 8.498 8.310 -0.000 0.000 0.517 33 R N 1.244 121.712 120.500 -0.053 0.000 2.334 33 R HA 0.279 4.618 4.340 -0.003 0.000 0.220 33 R C 0.024 176.302 176.300 -0.037 0.000 0.917 33 R CA -0.112 55.972 56.100 -0.026 0.000 1.073 33 R CB -1.347 28.974 30.300 0.035 0.000 1.056 33 R HN 0.438 8.708 8.270 -0.000 0.000 0.506 34 N N -0.067 118.613 118.700 -0.033 0.000 2.780 34 N HA -0.160 4.578 4.740 -0.003 0.000 0.248 34 N C -0.356 175.134 175.510 -0.034 0.000 1.102 34 N CA 0.384 53.418 53.050 -0.026 0.000 0.697 34 N CB -1.198 37.273 38.487 -0.027 0.000 1.028 34 N HN 0.221 8.601 8.380 -0.000 0.000 0.554 35 L N -0.870 120.330 121.223 -0.038 0.000 2.741 35 L HA 0.250 4.588 4.340 -0.003 0.000 0.237 35 L C 1.093 177.961 176.870 -0.003 0.000 1.178 35 L CA 0.824 55.634 54.840 -0.049 0.000 0.973 35 L CB 0.111 42.110 42.059 -0.099 0.000 1.255 35 L HN 0.389 8.619 8.230 -0.000 0.000 0.498 36 T N -6.377 108.190 114.554 0.021 0.000 3.399 36 T HA 0.234 4.583 4.350 -0.003 0.000 0.305 36 T C 1.035 175.760 174.700 0.042 0.000 0.983 36 T CA -0.466 61.671 62.100 0.062 0.000 0.967 36 T CB 0.497 69.442 68.868 0.127 0.000 1.186 36 T HN -0.139 8.101 8.240 -0.000 0.000 0.504 37 K N 2.210 122.617 120.400 0.013 0.000 1.991 37 K HA 0.136 4.454 4.320 -0.003 0.000 0.208 37 K C 1.578 178.187 176.600 0.015 0.000 1.038 37 K CA 1.342 57.644 56.287 0.026 0.000 0.943 37 K CB -0.225 32.282 32.500 0.012 0.000 0.736 37 K HN 0.214 8.464 8.250 -0.000 0.000 0.440 38 D N 0.864 121.234 120.400 -0.049 0.000 2.363 38 D HA 0.005 4.643 4.640 -0.003 0.000 0.226 38 D C -0.370 175.667 176.300 -0.438 0.000 1.020 38 D CA 0.439 54.367 54.000 -0.119 0.000 0.892 38 D CB 0.246 40.992 40.800 -0.089 0.000 0.900 38 D HN 0.148 8.518 8.370 -0.000 0.000 0.531 39 R N -1.821 118.429 120.500 -0.417 0.000 3.139 39 R HA 0.186 4.525 4.340 -0.003 0.000 0.287 39 R C -1.636 174.545 176.300 -0.198 0.000 0.978 39 R CA -0.709 55.021 56.100 -0.617 0.000 0.837 39 R CB -0.374 29.627 30.300 -0.497 0.000 1.330 39 R HN -0.163 8.107 8.270 -0.000 0.000 0.527 40 c N 1.319 119.857 118.600 -0.105 0.000 2.373 40 c HA 0.423 4.992 4.570 -0.003 0.000 0.354 40 c C 0.323 174.470 174.090 0.096 0.000 1.249 40 c CA -0.387 55.979 56.329 0.063 0.000 1.784 40 c CB -0.100 42.427 42.510 0.027 0.000 2.408 40 c HN 0.647 8.877 8.230 -0.000 0.000 0.542 41 K N 5.447 125.938 120.400 0.151 0.000 2.402 41 K HA 0.066 4.384 4.320 -0.003 0.000 0.285 41 K C -1.155 175.577 176.600 0.219 0.000 1.054 41 K CA -0.788 55.559 56.287 0.101 0.000 1.001 41 K CB 0.833 33.343 32.500 0.016 0.000 0.946 41 K HN 0.449 8.699 8.250 -0.000 0.000 0.473 42 P HA -0.086 4.334 4.420 -0.000 0.000 0.221 42 P C -0.354 177.054 177.300 0.180 0.000 1.150 42 P CA 0.629 63.817 63.100 0.147 0.000 0.800 42 P CB 0.348 32.089 31.700 0.067 0.000 0.787 43 V N -0.607 119.376 119.914 0.114 0.000 2.891 43 V HA 0.487 4.605 4.120 -0.003 0.000 0.304 43 V C -0.956 175.118 176.094 -0.033 0.000 1.171 43 V CA -0.616 61.722 62.300 0.064 0.000 0.943 43 V CB 2.135 33.988 31.823 0.050 0.000 1.037 43 V HN -0.011 8.179 8.190 -0.000 0.000 0.427 44 N N 0.829 119.464 118.700 -0.108 0.000 2.504 44 N HA 0.654 5.393 4.740 -0.003 0.000 0.268 44 N C -1.371 173.928 175.510 -0.352 0.000 1.184 44 N CA -0.260 52.628 53.050 -0.270 0.000 0.875 44 N CB 2.535 40.782 38.487 -0.400 0.000 1.630 44 N HN 0.653 9.033 8.380 -0.000 0.000 0.486 45 T N 2.125 116.364 114.554 -0.524 0.000 2.824 45 T HA 0.535 4.884 4.350 -0.003 0.000 0.282 45 T C -1.110 173.170 174.700 -0.701 0.000 0.993 45 T CA -0.191 61.559 62.100 -0.584 0.000 0.967 45 T CB 0.253 68.568 68.868 -0.920 0.000 0.960 45 T HN 0.247 8.487 8.240 -0.000 0.000 0.441 46 F N 1.697 121.482 119.950 -0.276 0.000 2.443 46 F HA 0.602 5.127 4.527 -0.004 0.000 0.335 46 F C 0.040 175.576 175.800 -0.440 0.000 1.104 46 F CA -0.920 56.905 58.000 -0.293 0.000 1.013 46 F CB 1.529 40.452 39.000 -0.129 0.000 1.136 46 F HN 0.176 8.476 8.300 -0.000 0.000 0.470 47 V N 3.349 123.120 119.914 -0.237 0.000 2.417 47 V HA 0.234 4.352 4.120 -0.003 0.000 0.291 47 V C -0.183 175.708 176.094 -0.339 0.000 1.024 47 V CA -0.853 61.311 62.300 -0.227 0.000 0.861 47 V CB 1.155 32.978 31.823 -0.001 0.000 0.985 47 V HN 0.630 8.820 8.190 -0.000 0.000 0.436 48 H N 4.171 123.281 119.070 0.066 0.000 2.553 48 H HA 0.471 5.025 4.556 -0.003 0.000 0.222 48 H C -0.161 175.193 175.328 0.043 0.000 1.779 48 H CA -0.152 55.922 56.048 0.043 0.000 1.241 48 H CB 0.258 30.018 29.762 -0.002 0.000 1.647 48 H HN 0.634 8.914 8.280 -0.000 0.000 0.523 49 E N 0.630 120.891 120.200 0.101 0.000 2.445 49 E HA 0.227 4.576 4.350 -0.003 0.000 0.273 49 E C -0.088 176.561 176.600 0.081 0.000 0.961 49 E CA -0.848 55.605 56.400 0.089 0.000 0.807 49 E CB 1.825 31.572 29.700 0.079 0.000 1.362 49 E HN 0.325 8.685 8.360 -0.000 0.000 0.453 50 S N 0.276 116.018 115.700 0.070 0.000 2.564 50 S HA 0.049 4.517 4.470 -0.003 0.000 0.278 50 S C 1.221 175.864 174.600 0.072 0.000 1.333 50 S CA -0.578 57.661 58.200 0.064 0.000 1.048 50 S CB 0.731 63.961 63.200 0.051 0.000 0.900 50 S HN 0.551 8.861 8.310 -0.000 0.000 0.505 51 L N 3.053 124.321 121.223 0.075 0.000 2.021 51 L HA -0.102 4.236 4.340 -0.003 0.000 0.215 51 L C 2.567 179.477 176.870 0.066 0.000 1.074 51 L CA 2.606 57.499 54.840 0.088 0.000 0.760 51 L CB -1.592 40.515 42.059 0.080 0.000 0.889 51 L HN 0.959 9.189 8.230 -0.000 0.000 0.433 52 A N -0.811 122.037 122.820 0.047 0.000 1.873 52 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 52 A C 2.058 179.658 177.584 0.028 0.000 1.193 52 A CA 2.105 54.160 52.037 0.031 0.000 0.629 52 A CB -1.143 17.874 19.000 0.028 0.000 0.826 52 A HN 0.549 8.699 8.150 -0.000 0.000 0.447 53 D N -0.748 119.675 120.400 0.038 0.000 2.182 53 D HA -0.096 4.542 4.640 -0.003 0.000 0.201 53 D C 1.851 178.171 176.300 0.034 0.000 0.986 53 D CA 1.282 55.304 54.000 0.037 0.000 0.847 53 D CB -0.145 40.683 40.800 0.048 0.000 0.942 53 D HN 0.224 8.594 8.370 -0.000 0.000 0.467 54 V N 0.220 120.166 119.914 0.053 0.000 2.649 54 V HA -0.129 3.989 4.120 -0.003 0.000 0.248 54 V C 2.195 178.284 176.094 -0.007 0.000 1.054 54 V CA 1.106 63.444 62.300 0.064 0.000 1.073 54 V CB -0.266 31.657 31.823 0.166 0.000 0.699 54 V HN 0.203 8.393 8.190 -0.000 0.000 0.463 55 Q N 0.299 120.088 119.800 -0.018 0.000 2.172 55 Q HA -0.030 4.308 4.340 -0.003 0.000 0.200 55 Q C 2.297 178.237 176.000 -0.100 0.000 0.964 55 Q CA 1.393 57.147 55.803 -0.083 0.000 0.855 55 Q CB -0.320 28.388 28.738 -0.050 0.000 0.918 55 Q HN 0.626 8.896 8.270 -0.000 0.000 0.444 56 A N 0.567 123.350 122.820 -0.061 0.000 2.172 56 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 56 A C 2.139 179.654 177.584 -0.115 0.000 1.154 56 A CA 0.673 52.671 52.037 -0.065 0.000 0.701 56 A CB -0.295 18.692 19.000 -0.022 0.000 0.789 56 A HN 0.184 8.334 8.150 -0.000 0.000 0.465 57 V N -1.300 118.537 119.914 -0.129 0.000 2.809 57 V HA -0.239 3.880 4.120 -0.003 0.000 0.256 57 V C 2.166 178.120 176.094 -0.234 0.000 1.080 57 V CA 1.576 63.778 62.300 -0.163 0.000 1.102 57 V CB -0.909 30.845 31.823 -0.115 0.000 0.705 57 V HN 0.700 8.890 8.190 -0.000 0.000 0.475 58 c N 0.841 119.250 118.600 -0.317 0.000 2.485 58 c HA -0.005 4.563 4.570 -0.003 0.000 0.283 58 c C 2.251 175.961 174.090 -0.632 0.000 1.478 58 c CA 1.078 57.040 56.329 -0.612 0.000 1.741 58 c CB -1.641 40.583 42.510 -0.476 0.000 1.675 58 c HN 0.711 8.941 8.230 -0.000 0.000 0.573 59 S N -1.563 113.942 115.700 -0.326 0.000 2.843 59 S HA 0.273 4.741 4.470 -0.003 0.000 0.249 59 S C 0.088 174.635 174.600 -0.088 0.000 1.047 59 S CA -0.472 57.624 58.200 -0.173 0.000 1.042 59 S CB 0.020 63.172 63.200 -0.079 0.000 0.936 59 S HN 0.675 8.985 8.310 -0.000 0.000 0.531 60 Q N 0.808 120.519 119.800 -0.149 0.000 3.082 60 Q HA 0.451 4.789 4.340 -0.003 0.000 0.197 60 Q C -0.807 175.158 176.000 -0.059 0.000 1.138 60 Q CA -1.084 54.476 55.803 -0.405 0.000 0.544 60 Q CB 0.205 28.405 28.738 -0.897 0.000 4.702 60 Q HN 0.165 8.434 8.270 -0.000 0.000 0.323 61 K N 2.572 122.868 120.400 -0.173 0.000 2.395 61 K HA -0.013 4.306 4.320 -0.003 0.000 0.283 61 K C -0.378 176.230 176.600 0.013 0.000 1.068 61 K CA 0.303 56.635 56.287 0.076 0.000 1.039 61 K CB -0.248 32.303 32.500 0.085 0.000 0.924 61 K HN 0.394 8.644 8.250 -0.000 0.000 0.468 62 N N 3.996 122.677 118.700 -0.032 0.000 2.470 62 N HA 0.185 4.924 4.740 -0.003 0.000 0.268 62 N C -0.792 174.559 175.510 -0.265 0.000 1.136 62 N CA -0.235 52.589 53.050 -0.376 0.000 0.961 62 N CB 0.550 38.877 38.487 -0.267 0.000 1.067 62 N HN 0.342 8.722 8.380 -0.000 0.000 0.468 63 V N 0.180 119.900 119.914 -0.324 0.000 3.160 63 V HA 0.786 4.904 4.120 -0.003 0.000 0.310 63 V C -0.003 175.981 176.094 -0.184 0.000 1.181 63 V CA -1.277 60.910 62.300 -0.189 0.000 1.047 63 V CB 0.826 32.565 31.823 -0.140 0.000 1.068 63 V HN 0.693 8.883 8.190 -0.000 0.000 0.441 64 A N 0.187 122.935 122.820 -0.119 0.000 2.425 64 A HA 0.540 4.858 4.320 -0.003 0.000 0.242 64 A C 0.403 177.937 177.584 -0.082 0.000 1.077 64 A CA 0.031 52.012 52.037 -0.093 0.000 0.781 64 A CB -0.104 18.859 19.000 -0.062 0.000 1.020 64 A HN 1.153 9.303 8.150 -0.000 0.000 0.494 65 c N 0.835 119.398 118.600 -0.063 0.000 2.422 65 c HA 0.303 4.872 4.570 -0.003 0.000 0.364 65 c C 2.137 176.219 174.090 -0.013 0.000 1.251 65 c CA -0.320 55.991 56.329 -0.031 0.000 2.441 65 c CB 0.793 43.294 42.510 -0.015 0.000 2.393 65 c HN 1.119 9.349 8.230 -0.000 0.000 0.606 66 K N 1.655 122.064 120.400 0.014 0.000 2.211 66 K HA -0.160 4.158 4.320 -0.003 0.000 0.204 66 K C 1.382 177.988 176.600 0.009 0.000 1.047 66 K CA 1.988 58.286 56.287 0.018 0.000 0.935 66 K CB -0.052 32.477 32.500 0.047 0.000 0.728 66 K HN 0.804 9.054 8.250 -0.000 0.000 0.452 67 N N -1.164 117.537 118.700 0.001 0.000 2.314 67 N HA 0.083 4.821 4.740 -0.003 0.000 0.200 67 N C 0.869 176.367 175.510 -0.020 0.000 1.135 67 N CA 0.705 53.747 53.050 -0.013 0.000 0.835 67 N CB 0.666 39.134 38.487 -0.032 0.000 0.989 67 N HN 0.264 8.644 8.380 -0.000 0.000 0.478 68 G N -0.465 108.322 108.800 -0.021 0.000 2.284 68 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.230 68 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.230 68 G C -0.049 174.832 174.900 -0.031 0.000 1.021 68 G CA 0.074 45.160 45.100 -0.025 0.000 0.619 68 G HN 0.492 8.782 8.290 -0.000 0.000 0.510 69 Q N 0.216 119.995 119.800 -0.033 0.000 2.394 69 Q HA 0.326 4.664 4.340 -0.003 0.000 0.303 69 Q C 0.922 176.895 176.000 -0.045 0.000 1.117 69 Q CA 1.248 57.030 55.803 -0.035 0.000 0.966 69 Q CB 0.490 29.205 28.738 -0.038 0.000 1.275 69 Q HN 0.222 8.492 8.270 -0.000 0.000 0.429 70 T N 0.706 115.235 114.554 -0.042 0.000 3.215 70 T HA 0.103 4.451 4.350 -0.003 0.000 0.271 70 T C 0.137 174.782 174.700 -0.092 0.000 1.012 70 T CA -0.122 61.935 62.100 -0.071 0.000 0.899 70 T CB -0.340 68.498 68.868 -0.051 0.000 1.089 70 T HN 0.684 8.924 8.240 -0.000 0.000 0.552 71 N N -0.419 118.251 118.700 -0.050 0.000 2.389 71 N HA 0.265 5.003 4.740 -0.003 0.000 0.260 71 N C -0.266 175.225 175.510 -0.031 0.000 1.191 71 N CA -0.483 52.589 53.050 0.036 0.000 0.885 71 N CB -0.176 38.406 38.487 0.159 0.000 1.162 71 N HN 0.084 8.464 8.380 -0.000 0.000 0.512 72 c N 0.495 118.944 118.600 -0.251 0.000 2.366 72 c HA 0.517 5.085 4.570 -0.003 0.000 0.345 72 c C -0.898 172.871 174.090 -0.534 0.000 1.209 72 c CA -0.314 55.892 56.329 -0.205 0.000 2.050 72 c CB -0.275 42.148 42.510 -0.145 0.000 2.359 72 c HN 0.449 8.679 8.230 -0.000 0.000 0.527 73 Y N 0.939 121.168 120.300 -0.118 0.000 2.442 73 Y HA 0.480 5.028 4.550 -0.003 0.000 0.344 73 Y C 0.024 175.828 175.900 -0.159 0.000 0.976 73 Y CA -0.456 57.570 58.100 -0.124 0.000 1.040 73 Y CB 1.141 39.524 38.460 -0.128 0.000 1.228 73 Y HN 0.584 8.864 8.280 -0.000 0.000 0.451 74 Q N 2.093 121.868 119.800 -0.041 0.000 2.271 74 Q HA 0.455 4.793 4.340 -0.003 0.000 0.258 74 Q C -0.632 175.312 176.000 -0.093 0.000 0.936 74 Q CA -0.837 54.922 55.803 -0.074 0.000 0.909 74 Q CB 1.162 29.847 28.738 -0.088 0.000 1.253 74 Q HN 0.829 9.099 8.270 -0.000 0.000 0.440 75 S N 3.193 118.870 115.700 -0.038 0.000 2.549 75 S HA 0.010 4.479 4.470 -0.003 0.000 0.286 75 S C 0.502 175.164 174.600 0.105 0.000 1.314 75 S CA -0.367 57.815 58.200 -0.030 0.000 1.062 75 S CB 0.312 63.548 63.200 0.059 0.000 0.865 75 S HN 0.624 8.934 8.310 -0.000 0.000 0.498 76 Y N 2.124 122.500 120.300 0.128 0.000 2.181 76 Y HA 0.005 4.554 4.550 -0.003 0.000 0.288 76 Y C 2.021 178.066 175.900 0.241 0.000 1.146 76 Y CA 1.011 59.184 58.100 0.122 0.000 1.164 76 Y CB -0.856 37.651 38.460 0.079 0.000 0.982 76 Y HN 0.784 9.064 8.280 -0.000 0.000 0.515 77 S N -0.655 115.259 115.700 0.356 0.000 2.745 77 S HA 0.426 4.894 4.470 -0.003 0.000 0.292 77 S C 0.035 174.617 174.600 -0.029 0.000 1.133 77 S CA -0.462 57.854 58.200 0.194 0.000 0.998 77 S CB 0.710 63.985 63.200 0.124 0.000 1.087 77 S HN 0.283 8.593 8.310 -0.000 0.000 0.551 78 T N 1.111 115.518 114.554 -0.245 0.000 2.910 78 T HA 0.596 4.944 4.350 -0.003 0.000 0.293 78 T C -0.110 174.520 174.700 -0.116 0.000 1.015 78 T CA -0.590 61.292 62.100 -0.363 0.000 1.094 78 T CB 0.342 69.018 68.868 -0.320 0.000 0.968 78 T HN 0.599 8.839 8.240 -0.000 0.000 0.521 79 M N 1.609 121.169 119.600 -0.066 0.000 2.591 79 M HA 0.390 4.869 4.480 -0.003 0.000 0.306 79 M C 0.157 176.476 176.300 0.032 0.000 1.190 79 M CA -0.898 54.408 55.300 0.010 0.000 0.889 79 M CB 2.624 35.252 32.600 0.046 0.000 1.728 79 M HN 0.727 9.017 8.290 -0.000 0.000 0.458 80 S N 2.362 118.099 115.700 0.061 0.000 2.510 80 S HA 0.555 5.023 4.470 -0.003 0.000 0.279 80 S C -0.763 173.924 174.600 0.145 0.000 1.284 80 S CA -0.477 57.782 58.200 0.099 0.000 1.059 80 S CB -0.336 62.937 63.200 0.121 0.000 0.901 80 S HN 0.474 8.784 8.310 -0.000 0.000 0.491 81 I N 1.773 122.425 120.570 0.138 0.000 3.095 81 I HA 0.701 4.869 4.170 -0.003 0.000 0.310 81 I C -0.750 175.438 176.117 0.118 0.000 1.196 81 I CA -0.526 60.826 61.300 0.088 0.000 0.985 81 I CB 2.292 40.322 38.000 0.050 0.000 1.250 81 I HN 0.333 8.543 8.210 -0.000 0.000 0.446 82 T N 1.965 116.577 114.554 0.095 0.000 2.841 82 T HA 0.335 4.683 4.350 -0.003 0.000 0.285 82 T C -1.390 173.371 174.700 0.102 0.000 0.991 82 T CA -0.317 61.849 62.100 0.111 0.000 0.966 82 T CB 1.060 70.004 68.868 0.126 0.000 0.962 82 T HN 0.740 8.980 8.240 -0.000 0.000 0.438 83 D N 2.316 122.760 120.400 0.074 0.000 2.274 83 D HA 0.289 4.927 4.640 -0.003 0.000 0.239 83 D C -0.688 175.674 176.300 0.103 0.000 1.104 83 D CA -0.365 53.668 54.000 0.054 0.000 0.840 83 D CB 0.853 41.680 40.800 0.045 0.000 1.100 83 D HN 0.477 8.847 8.370 -0.000 0.000 0.477 84 c N 4.506 123.161 118.600 0.092 0.000 2.264 84 c HA 0.518 5.086 4.570 -0.003 0.000 0.324 84 c C 0.260 174.442 174.090 0.154 0.000 1.267 84 c CA -0.815 55.587 56.329 0.121 0.000 1.618 84 c CB 0.008 42.524 42.510 0.010 0.000 2.278 84 c HN 0.586 8.816 8.230 -0.000 0.000 0.499 85 R N 2.454 123.103 120.500 0.248 0.000 2.513 85 R HA 0.337 4.675 4.340 -0.003 0.000 0.301 85 R C -0.279 176.188 176.300 0.278 0.000 0.968 85 R CA -0.222 56.015 56.100 0.229 0.000 0.872 85 R CB 0.736 31.111 30.300 0.126 0.000 1.177 85 R HN 0.824 9.094 8.270 -0.000 0.000 0.444 86 E N 2.990 123.327 120.200 0.229 0.000 2.480 86 E HA -0.030 4.318 4.350 -0.003 0.000 0.258 86 E C -0.363 176.195 176.600 -0.070 0.000 0.984 86 E CA 0.263 56.601 56.400 -0.104 0.000 0.930 86 E CB 0.614 30.251 29.700 -0.106 0.000 0.936 86 E HN 0.713 9.073 8.360 -0.000 0.000 0.466 87 T N 1.235 115.718 114.554 -0.119 0.000 2.813 87 T HA 0.211 4.560 4.350 -0.003 0.000 0.297 87 T C 1.354 176.022 174.700 -0.053 0.000 1.036 87 T CA -0.336 61.733 62.100 -0.051 0.000 1.044 87 T CB 1.460 70.301 68.868 -0.045 0.000 0.993 87 T HN 0.498 8.738 8.240 -0.000 0.000 0.535 88 G N 0.634 109.419 108.800 -0.026 0.000 2.418 88 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.217 88 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.217 88 G C 1.179 176.061 174.900 -0.029 0.000 1.158 88 G CA 0.650 45.738 45.100 -0.021 0.000 0.771 88 G HN 1.048 9.338 8.290 -0.000 0.000 0.545 89 S N -0.095 115.586 115.700 -0.032 0.000 3.324 89 S HA 0.509 4.977 4.470 -0.003 0.000 0.229 89 S C 0.160 174.727 174.600 -0.054 0.000 1.417 89 S CA -0.227 57.953 58.200 -0.033 0.000 1.211 89 S CB 0.406 63.591 63.200 -0.024 0.000 1.157 89 S HN 0.160 8.470 8.310 -0.000 0.000 0.491 90 S N 1.121 116.778 115.700 -0.071 0.000 2.472 90 S HA 0.699 5.167 4.470 -0.003 0.000 0.303 90 S C -0.838 173.731 174.600 -0.053 0.000 1.099 90 S CA -0.682 57.455 58.200 -0.105 0.000 1.077 90 S CB 1.188 64.263 63.200 -0.209 0.000 1.031 90 S HN 0.546 8.856 8.310 -0.000 0.000 0.487 91 K N 3.376 123.758 120.400 -0.030 0.000 2.601 91 K HA 0.317 4.635 4.320 -0.003 0.000 0.249 91 K C -1.535 175.106 176.600 0.068 0.000 0.966 91 K CA -0.724 55.574 56.287 0.018 0.000 0.827 91 K CB 0.586 33.082 32.500 -0.007 0.000 1.178 91 K HN 0.595 8.845 8.250 -0.000 0.000 0.437 92 Y N 3.597 123.878 120.300 -0.031 0.000 2.805 92 Y HA 0.192 4.742 4.550 -0.000 0.000 0.331 92 Y C 0.274 176.167 175.900 -0.010 0.000 1.241 92 Y CA 0.299 58.390 58.100 -0.015 0.000 1.546 92 Y CB 0.504 38.959 38.460 -0.008 0.000 1.248 92 Y HN 0.651 8.931 8.280 -0.000 0.000 0.559 93 A N 5.728 128.522 122.820 -0.044 0.000 2.579 93 A HA 0.180 4.498 4.320 -0.003 0.000 0.273 93 A C 0.230 177.877 177.584 0.105 0.000 1.363 93 A CA -0.341 51.820 52.037 0.207 0.000 0.953 93 A CB -1.082 18.007 19.000 0.148 0.000 1.034 93 A HN 0.874 9.024 8.150 -0.000 0.000 0.536 94 N N 0.158 118.895 118.700 0.062 0.000 2.898 94 N HA 0.270 5.008 4.740 -0.003 0.000 0.245 94 N C -0.938 174.575 175.510 0.006 0.000 1.185 94 N CA -0.505 52.563 53.050 0.030 0.000 0.879 94 N CB 0.563 39.052 38.487 0.004 0.000 1.157 94 N HN 0.336 8.716 8.380 -0.000 0.000 0.503 95 c N 1.768 120.376 118.600 0.015 0.000 2.637 95 c HA 0.552 5.120 4.570 -0.003 0.000 0.418 95 c C 0.951 174.931 174.090 -0.184 0.000 1.319 95 c CA -0.662 55.598 56.329 -0.114 0.000 1.949 95 c CB -0.694 41.815 42.510 -0.000 0.000 2.639 95 c HN 0.560 8.790 8.230 -0.000 0.000 0.594 96 A N 2.979 125.578 122.820 -0.368 0.000 2.343 96 A HA 0.789 5.108 4.320 -0.003 0.000 0.316 96 A C -1.343 175.967 177.584 -0.457 0.000 1.104 96 A CA -0.320 51.569 52.037 -0.247 0.000 0.768 96 A CB 0.563 19.480 19.000 -0.137 0.000 1.213 96 A HN 0.805 8.955 8.150 -0.000 0.000 0.456 97 Y N 0.793 121.114 120.300 0.034 0.000 2.425 97 Y HA 0.466 5.014 4.550 -0.003 0.000 0.344 97 Y C 0.301 176.231 175.900 0.051 0.000 0.969 97 Y CA -0.615 57.513 58.100 0.046 0.000 1.052 97 Y CB 2.231 40.727 38.460 0.060 0.000 1.215 97 Y HN 0.696 8.976 8.280 -0.000 0.000 0.451 98 K N 1.839 122.363 120.400 0.207 0.000 2.258 98 K HA 0.341 4.659 4.320 -0.003 0.000 0.284 98 K C -0.371 176.328 176.600 0.164 0.000 1.051 98 K CA -0.275 56.096 56.287 0.140 0.000 0.923 98 K CB 0.749 33.306 32.500 0.096 0.000 1.046 98 K HN 0.767 9.017 8.250 -0.000 0.000 0.474 99 T N 1.501 116.138 114.554 0.139 0.000 2.771 99 T HA 0.321 4.670 4.350 -0.003 0.000 0.281 99 T C -0.723 174.024 174.700 0.080 0.000 0.982 99 T CA -0.468 61.715 62.100 0.137 0.000 0.978 99 T CB 1.164 70.133 68.868 0.168 0.000 0.930 99 T HN 0.475 8.715 8.240 -0.000 0.000 0.447 100 T N 5.428 120.023 114.554 0.069 0.000 2.815 100 T HA 0.366 4.714 4.350 -0.003 0.000 0.289 100 T C -0.459 174.253 174.700 0.020 0.000 1.000 100 T CA -0.724 61.400 62.100 0.039 0.000 0.958 100 T CB 1.514 70.410 68.868 0.045 0.000 0.944 100 T HN 0.607 8.847 8.240 -0.000 0.000 0.442 101 Q N 1.773 121.568 119.800 -0.008 0.000 2.259 101 Q HA 0.752 5.090 4.340 -0.003 0.000 0.249 101 Q C -0.631 175.369 176.000 -0.001 0.000 0.914 101 Q CA -0.250 55.538 55.803 -0.025 0.000 0.904 101 Q CB 1.759 30.454 28.738 -0.072 0.000 1.213 101 Q HN 0.927 9.197 8.270 -0.000 0.000 0.428 102 A N 3.550 126.378 122.820 0.014 0.000 2.599 102 A HA 0.529 4.847 4.320 -0.003 0.000 0.290 102 A C -1.294 176.302 177.584 0.021 0.000 1.101 102 A CA -0.730 51.318 52.037 0.017 0.000 0.674 102 A CB 1.419 20.436 19.000 0.028 0.000 1.277 102 A HN 0.744 8.894 8.150 -0.000 0.000 0.419 103 N N 0.903 119.608 118.700 0.008 0.000 2.483 103 N HA 0.520 5.259 4.740 -0.003 0.000 0.267 103 N C -1.262 174.228 175.510 -0.034 0.000 0.998 103 N CA -0.106 52.938 53.050 -0.009 0.000 0.918 103 N CB 1.422 39.896 38.487 -0.022 0.000 1.215 103 N HN 0.601 8.981 8.380 -0.000 0.000 0.500 104 K N 0.628 121.005 120.400 -0.038 0.000 2.533 104 K HA 0.350 4.668 4.320 -0.003 0.000 0.284 104 K C -1.260 175.282 176.600 -0.096 0.000 1.025 104 K CA -0.777 55.472 56.287 -0.064 0.000 0.900 104 K CB 1.423 33.946 32.500 0.040 0.000 1.519 104 K HN 0.400 8.650 8.250 -0.000 0.000 0.432 105 H N 0.739 119.834 119.070 0.041 0.000 2.652 105 H HA 0.273 4.827 4.556 -0.003 0.000 0.349 105 H C -0.127 175.202 175.328 0.002 0.000 1.099 105 H CA -0.295 55.767 56.048 0.023 0.000 1.417 105 H CB 0.350 30.120 29.762 0.013 0.000 1.457 105 H HN 0.387 8.667 8.280 -0.000 0.000 0.568 106 I N 0.340 120.961 120.570 0.084 0.000 2.525 106 I HA 0.517 4.686 4.170 -0.003 0.000 0.301 106 I C -0.810 175.184 176.117 -0.205 0.000 0.992 106 I CA -0.809 60.445 61.300 -0.077 0.000 1.162 106 I CB 1.502 39.488 38.000 -0.024 0.000 1.332 106 I HN 0.402 8.611 8.210 -0.000 0.000 0.458 107 I N 6.426 126.746 120.570 -0.417 0.000 2.410 107 I HA 0.479 4.647 4.170 -0.003 0.000 0.286 107 I C -0.412 175.413 176.117 -0.486 0.000 1.009 107 I CA -0.807 60.296 61.300 -0.329 0.000 1.111 107 I CB 1.836 39.698 38.000 -0.231 0.000 1.262 107 I HN 0.587 8.797 8.210 -0.000 0.000 0.443 108 V N 2.794 122.516 119.914 -0.320 0.000 2.914 108 V HA 0.938 5.056 4.120 -0.003 0.000 0.314 108 V C -0.060 175.959 176.094 -0.124 0.000 1.084 108 V CA -0.790 61.326 62.300 -0.306 0.000 0.963 108 V CB 1.765 33.399 31.823 -0.315 0.000 1.025 108 V HN 0.705 8.895 8.190 -0.000 0.000 0.432 109 A N 2.053 124.839 122.820 -0.055 0.000 2.301 109 A HA 0.734 5.053 4.320 -0.003 0.000 0.298 109 A C -0.005 177.504 177.584 -0.124 0.000 1.185 109 A CA -0.312 51.738 52.037 0.023 0.000 0.830 109 A CB 0.239 19.337 19.000 0.163 0.000 1.112 109 A HN 1.147 9.297 8.150 -0.000 0.000 0.508 110 c N 1.381 119.870 118.600 -0.186 0.000 2.454 110 c HA 0.870 5.438 4.570 -0.003 0.000 0.336 110 c C 0.342 174.083 174.090 -0.582 0.000 1.189 110 c CA -0.430 55.530 56.329 -0.615 0.000 1.877 110 c CB 0.911 42.676 42.510 -1.242 0.000 2.348 110 c HN 0.971 9.201 8.230 -0.000 0.000 0.508 111 E N -0.311 119.582 120.200 -0.511 0.000 2.423 111 E HA 0.521 4.870 4.350 -0.003 0.000 0.280 111 E C -0.009 176.588 176.600 -0.004 0.000 1.030 111 E CA 0.147 56.473 56.400 -0.125 0.000 0.812 111 E CB 2.216 31.880 29.700 -0.059 0.000 1.313 111 E HN 1.217 9.577 8.360 -0.000 0.000 0.456 112 G N 1.763 110.633 108.800 0.117 0.000 2.645 112 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.246 112 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.246 112 G C -0.529 174.452 174.900 0.135 0.000 1.322 112 G CA 0.133 45.291 45.100 0.097 0.000 0.898 112 G HN 0.500 8.790 8.290 -0.000 0.000 0.573 113 N N 1.185 119.929 118.700 0.074 0.000 2.399 113 N HA 0.684 5.422 4.740 -0.003 0.000 0.284 113 N C -1.724 173.808 175.510 0.036 0.000 1.025 113 N CA -1.022 52.064 53.050 0.059 0.000 0.885 113 N CB 1.417 39.925 38.487 0.035 0.000 1.339 113 N HN 0.682 9.062 8.380 -0.000 0.000 0.487 114 P HA 0.200 4.620 4.420 -0.000 0.000 0.276 114 P C -0.825 176.533 177.300 0.098 0.000 1.261 114 P CA -0.306 62.826 63.100 0.054 0.000 0.800 114 P CB 0.397 32.115 31.700 0.029 0.000 1.066 115 Y N 1.301 121.555 120.300 -0.076 0.000 2.783 115 Y HA 0.209 4.758 4.550 -0.003 0.000 0.359 115 Y C 0.414 176.231 175.900 -0.138 0.000 1.220 115 Y CA -0.239 57.795 58.100 -0.111 0.000 1.649 115 Y CB -0.934 37.438 38.460 -0.147 0.000 1.273 115 Y HN 0.108 8.388 8.280 -0.000 0.000 0.506 116 V N 4.169 123.936 119.914 -0.244 0.000 2.864 116 V HA 0.719 4.838 4.120 -0.003 0.000 0.314 116 V C -2.685 173.154 176.094 -0.424 0.000 1.073 116 V CA -3.160 58.975 62.300 -0.274 0.000 0.956 116 V CB 1.924 33.652 31.823 -0.159 0.000 1.023 116 V HN 0.421 8.611 8.190 -0.000 0.000 0.435 117 P HA 0.168 4.588 4.420 -0.000 0.000 0.267 117 P C 0.008 176.861 177.300 -0.745 0.000 1.205 117 P CA 0.335 62.986 63.100 -0.748 0.000 0.765 117 P CB 1.657 32.735 31.700 -1.035 0.000 0.828 118 V N 2.408 122.052 119.914 -0.450 0.000 3.432 118 V HA 0.170 4.288 4.120 -0.003 0.000 0.298 118 V C -0.087 176.101 176.094 0.156 0.000 1.464 118 V CA 0.354 62.581 62.300 -0.122 0.000 1.046 118 V CB -0.643 31.131 31.823 -0.081 0.000 0.887 118 V HN 0.816 9.006 8.190 -0.000 0.000 0.441 119 H N -1.414 117.663 119.070 0.012 0.000 3.140 119 H HA 0.307 4.861 4.556 -0.003 0.000 0.336 119 H C -1.809 173.652 175.328 0.221 0.000 1.142 119 H CA -0.647 55.533 56.048 0.220 0.000 1.308 119 H CB 1.075 30.890 29.762 0.087 0.000 1.970 119 H HN -0.020 8.260 8.280 -0.000 0.000 0.521 120 F N 4.916 124.554 119.950 -0.521 0.000 2.368 120 F HA 0.211 4.737 4.527 -0.003 0.000 0.362 120 F C 0.749 176.098 175.800 -0.752 0.000 1.137 120 F CA -0.185 57.486 58.000 -0.548 0.000 1.161 120 F CB 0.570 39.056 39.000 -0.858 0.000 1.265 120 F HN 0.829 9.129 8.300 -0.000 0.000 0.530 121 D N 3.582 123.545 120.400 -0.727 0.000 2.123 121 D HA 0.229 4.867 4.640 -0.003 0.000 0.200 121 D C 0.237 176.426 176.300 -0.186 0.000 0.976 121 D CA 1.546 55.356 54.000 -0.318 0.000 0.831 121 D CB 0.334 41.060 40.800 -0.124 0.000 0.974 121 D HN 0.611 8.981 8.370 -0.000 0.000 0.469 122 A N -1.560 121.029 122.820 -0.385 0.000 2.402 122 A HA 0.520 4.838 4.320 -0.003 0.000 0.295 122 A C -1.354 176.127 177.584 -0.173 0.000 1.001 122 A CA -0.214 51.768 52.037 -0.091 0.000 0.592 122 A CB 0.211 19.195 19.000 -0.027 0.000 1.404 122 A HN 0.265 8.415 8.150 -0.000 0.000 0.493 123 S N -1.007 114.736 115.700 0.072 0.000 2.599 123 S HA 0.906 5.374 4.470 -0.003 0.000 0.287 123 S C -0.714 173.937 174.600 0.084 0.000 1.105 123 S CA -0.039 58.216 58.200 0.091 0.000 0.899 123 S CB 1.292 64.627 63.200 0.225 0.000 1.100 123 S HN 2.422 10.732 8.310 -0.000 0.000 0.482 124 V N 0.000 119.980 119.914 0.110 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.368 62.300 0.113 0.000 1.235 124 V CB 0.000 31.869 31.823 0.076 0.000 1.184 124 V HN 0.000 8.190 8.190 -0.000 0.000 0.556