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 2rtg_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 4.422 4.320 0.170 0.000 0.244 13 A C 0.000 177.725 177.584 0.235 0.000 1.274 13 A CA 0.000 52.140 52.037 0.172 0.000 0.836 13 A CB 0.000 19.074 19.000 0.124 0.000 0.831 14 E N 0.573 120.879 120.200 0.177 0.000 2.569 14 E HA -0.134 4.198 4.350 -0.031 0.000 0.258 14 E C -0.319 176.294 176.600 0.021 0.000 1.390 14 E CA 0.563 57.004 56.400 0.068 0.000 1.049 14 E CB 0.260 30.067 29.700 0.178 0.000 1.009 14 E HN 0.309 8.771 8.360 0.171 0.000 0.580 15 A N -2.290 120.453 122.820 -0.129 0.000 3.570 15 A HA -0.147 4.140 4.320 -0.055 0.000 0.199 15 A C -0.011 177.490 177.584 -0.139 0.000 1.297 15 A CA 0.142 52.133 52.037 -0.076 0.000 1.173 15 A CB -1.002 18.024 19.000 0.044 0.000 0.811 15 A HN 0.081 8.068 8.150 -0.272 0.000 0.391 16 G N 0.520 109.295 108.800 -0.042 0.000 3.455 16 G HA2 0.221 4.148 3.960 -0.054 0.000 0.250 16 G HA3 0.221 4.240 3.960 0.099 0.000 0.250 16 G C 0.046 174.927 174.900 -0.032 0.000 1.071 16 G CA -0.003 45.093 45.100 -0.006 0.000 1.812 16 G HN 0.325 8.674 8.290 0.097 0.000 0.643 17 I N 1.236 121.621 120.570 -0.309 0.000 2.585 17 I HA -0.163 3.966 4.170 -0.069 0.000 0.254 17 I C -0.128 175.958 176.117 -0.052 0.000 1.129 17 I CA 1.349 62.459 61.300 -0.317 0.000 1.455 17 I CB 0.658 38.232 38.000 -0.710 0.000 1.111 17 I HN -0.226 7.678 8.210 -0.359 0.091 0.433 18 T N 1.604 116.057 114.554 -0.168 0.000 2.934 18 T HA -0.275 4.142 4.350 -0.213 -0.195 0.306 18 T C -0.137 174.486 174.700 -0.129 0.000 1.042 18 T CA 3.294 65.297 62.100 -0.163 0.000 1.145 18 T CB 0.144 68.915 68.868 -0.161 0.000 0.982 18 T HN -0.643 7.463 8.240 -0.223 0.000 0.544 19 G N 4.160 112.851 108.800 -0.182 0.000 2.350 19 G HA2 -0.169 3.640 3.960 -0.252 0.000 0.282 19 G HA3 -0.169 3.553 3.960 -0.396 0.000 0.282 19 G C -3.227 171.469 174.900 -0.340 0.000 1.314 19 G CA 0.119 45.044 45.100 -0.291 0.000 0.915 19 G HN 0.081 8.243 8.290 -0.213 0.000 0.499 20 T N 2.109 116.393 114.554 -0.450 0.000 2.770 20 T HA 0.723 5.015 4.350 -0.377 -0.168 0.283 20 T C -1.054 173.301 174.700 -0.575 0.000 0.988 20 T CA 0.654 62.490 62.100 -0.441 0.000 0.957 20 T CB 1.131 69.782 68.868 -0.361 0.000 0.930 20 T HN 0.038 7.993 8.240 -0.475 0.000 0.443 21 W N 5.672 126.680 121.300 -0.487 0.000 2.799 21 W HA 0.452 5.214 4.660 -0.055 -0.135 0.349 21 W C -1.725 174.626 176.519 -0.281 0.000 1.100 21 W CA -1.441 55.786 57.345 -0.197 0.000 1.174 21 W CB 3.507 32.989 29.460 0.037 0.000 1.427 21 W HN 1.002 8.953 8.180 -0.195 0.113 0.547 22 Y N -2.777 117.831 120.300 0.514 0.000 2.512 22 Y HA 0.940 5.924 4.550 0.338 -0.232 0.348 22 Y C -0.830 175.278 175.900 0.347 0.000 0.990 22 Y CA -1.896 56.419 58.100 0.359 0.000 1.033 22 Y CB 3.708 42.274 38.460 0.177 0.000 1.259 22 Y HN 1.074 9.764 8.280 0.682 0.000 0.461 23 N N 0.193 119.067 118.700 0.291 0.000 2.741 23 N HA 0.662 5.541 4.740 -0.077 -0.186 0.310 23 N C 1.976 177.506 175.510 0.032 0.000 1.295 23 N CA -2.896 50.101 53.050 -0.087 0.000 0.893 23 N CB 1.842 39.940 38.487 -0.648 0.000 1.247 23 N HN 0.144 8.717 8.380 0.321 0.000 0.596 24 Q N -0.635 119.159 119.800 -0.010 0.000 2.439 24 Q HA -0.135 4.235 4.340 0.050 0.000 0.211 24 Q C 0.249 176.273 176.000 0.041 0.000 0.978 24 Q CA 2.094 57.917 55.803 0.034 0.000 0.897 24 Q CB -0.961 27.798 28.738 0.035 0.000 0.956 24 Q HN 0.326 8.551 8.270 -0.076 0.000 0.483 25 L N -2.881 118.370 121.223 0.046 0.000 2.585 25 L HA 0.233 4.599 4.340 0.043 0.000 0.226 25 L C 0.711 177.627 176.870 0.076 0.000 1.113 25 L CA -0.310 54.564 54.840 0.056 0.000 0.876 25 L CB 0.535 42.632 42.059 0.063 0.000 1.072 25 L HN -0.510 7.907 8.230 0.034 -0.166 0.468 26 G N -1.945 106.917 108.800 0.104 0.000 2.141 26 G HA2 -0.364 3.685 3.960 0.147 0.000 0.231 26 G HA3 -0.364 3.653 3.960 0.094 0.000 0.231 26 G C -0.379 174.635 174.900 0.191 0.000 0.984 26 G CA -0.051 45.129 45.100 0.134 0.000 0.660 26 G HN -0.108 8.138 8.290 0.104 0.106 0.525 27 S N 0.950 116.767 115.700 0.195 0.000 2.592 27 S HA 0.108 4.730 4.470 0.161 -0.055 0.271 27 S C -0.783 173.907 174.600 0.151 0.000 1.326 27 S CA 1.934 60.244 58.200 0.182 0.000 1.024 27 S CB 1.435 64.808 63.200 0.289 0.000 0.921 27 S HN -0.196 8.495 8.310 0.173 -0.276 0.527 28 T N 5.149 119.680 114.554 -0.038 0.000 2.792 28 T HA 0.612 5.015 4.350 -0.202 -0.174 0.280 28 T C -1.668 172.792 174.700 -0.401 0.000 0.990 28 T CA -0.054 61.939 62.100 -0.178 0.000 0.960 28 T CB 1.611 70.422 68.868 -0.095 0.000 0.939 28 T HN 0.602 8.805 8.240 -0.061 0.000 0.439 29 F N 9.166 128.795 119.950 -0.535 0.000 2.445 29 F HA 0.625 4.857 4.527 -0.706 -0.129 0.348 29 F C -2.928 172.654 175.800 -0.362 0.000 1.125 29 F CA -3.018 54.623 58.000 -0.599 0.000 0.983 29 F CB 2.908 41.483 39.000 -0.708 0.000 1.198 29 F HN 0.923 9.106 8.300 -0.195 0.000 0.436 30 I N 8.816 129.140 120.570 -0.410 0.000 2.355 30 I HA 0.592 4.698 4.170 -0.432 -0.195 0.288 30 I C -2.238 173.555 176.117 -0.539 0.000 0.999 30 I CA -1.007 60.039 61.300 -0.424 0.000 1.163 30 I CB 1.716 39.567 38.000 -0.249 0.000 1.316 30 I HN 0.799 8.870 8.210 -0.233 0.000 0.454 31 V N 8.474 127.989 119.914 -0.665 0.000 3.040 31 V HA 0.837 4.854 4.120 -0.448 -0.166 0.312 31 V C -2.126 173.752 176.094 -0.361 0.000 1.115 31 V CA -3.069 58.873 62.300 -0.598 0.000 0.998 31 V CB 5.033 36.221 31.823 -1.058 0.000 1.042 31 V HN 0.795 8.629 8.190 -0.594 0.000 0.433 32 T N 7.670 122.064 114.554 -0.268 0.000 2.841 32 T HA 0.280 4.517 4.350 -0.189 0.000 0.285 32 T C -2.271 172.332 174.700 -0.162 0.000 0.991 32 T CA -0.973 61.017 62.100 -0.184 0.000 0.966 32 T CB 1.855 70.649 68.868 -0.123 0.000 0.962 32 T HN 0.547 8.635 8.240 -0.253 0.000 0.438 33 A N 6.792 129.509 122.820 -0.172 0.000 2.288 33 A HA 0.778 5.234 4.320 -0.054 -0.169 0.320 33 A C -0.772 176.826 177.584 0.024 0.000 1.217 33 A CA -2.096 49.858 52.037 -0.139 0.000 0.840 33 A CB 1.802 20.524 19.000 -0.464 0.000 1.179 33 A HN 0.702 8.743 8.150 -0.182 0.000 0.504 34 G N 0.819 109.707 108.800 0.147 0.000 2.448 34 G HA2 0.166 4.157 3.960 0.051 0.000 0.285 34 G HA3 0.166 4.172 3.960 0.077 0.000 0.285 34 G C 0.197 175.191 174.900 0.157 0.000 1.176 34 G CA -1.144 44.018 45.100 0.104 0.000 0.852 34 G HN 0.597 8.897 8.290 0.209 0.116 0.530 35 A N 0.427 123.299 122.820 0.086 0.000 2.131 35 A HA -0.175 4.223 4.320 0.129 0.000 0.220 35 A C 0.053 177.651 177.584 0.023 0.000 1.158 35 A CA 2.064 54.148 52.037 0.078 0.000 0.665 35 A CB -0.208 18.814 19.000 0.038 0.000 0.795 35 A HN 0.414 8.595 8.150 0.052 0.000 0.460 36 D N -5.340 115.052 120.400 -0.013 0.000 2.340 36 D HA -0.119 4.476 4.640 -0.076 0.000 0.217 36 D C -0.501 175.681 176.300 -0.195 0.000 1.081 36 D CA -0.072 53.881 54.000 -0.078 0.000 0.842 36 D CB 0.569 41.342 40.800 -0.045 0.000 0.934 36 D HN -0.421 7.913 8.370 0.012 0.043 0.511 37 G N -2.331 106.267 108.800 -0.337 0.000 2.168 37 G HA2 -0.341 2.473 3.960 -1.910 0.000 0.197 37 G HA3 -0.341 3.295 3.960 -0.540 0.000 0.197 37 G C -1.862 172.886 174.900 -0.254 0.000 0.997 37 G CA -0.141 44.514 45.100 -0.741 0.000 0.658 37 G HN -0.336 7.796 8.290 -0.167 0.058 0.513 38 A N -0.167 122.665 122.820 0.020 0.000 2.295 38 A HA 0.545 5.031 4.320 0.078 -0.119 0.318 38 A C -1.765 175.940 177.584 0.202 0.000 1.134 38 A CA -1.602 50.496 52.037 0.102 0.000 0.827 38 A CB 2.567 21.599 19.000 0.053 0.000 1.136 38 A HN -0.692 7.479 8.150 0.035 0.000 0.493 39 L N 1.020 122.328 121.223 0.141 0.000 2.410 39 L HA 1.009 5.580 4.340 0.019 -0.219 0.270 39 L C -0.245 176.638 176.870 0.021 0.000 0.983 39 L CA -1.450 53.430 54.840 0.067 0.000 0.822 39 L CB 3.481 45.589 42.059 0.082 0.000 1.285 39 L HN -0.078 8.223 8.230 0.119 0.000 0.409 40 T N -1.640 112.889 114.554 -0.041 0.000 2.896 40 T HA 0.821 5.318 4.350 -0.009 -0.152 0.297 40 T C -0.793 173.848 174.700 -0.098 0.000 1.108 40 T CA -2.203 59.873 62.100 -0.039 0.000 1.004 40 T CB 3.519 72.371 68.868 -0.026 0.000 1.159 40 T HN 0.380 8.571 8.240 -0.081 0.000 0.499 41 G N -0.463 108.293 108.800 -0.073 0.000 2.344 41 G HA2 0.267 4.163 3.960 -0.108 0.000 0.282 41 G HA3 0.267 4.317 3.960 -0.179 -0.197 0.282 41 G C -2.781 172.100 174.900 -0.031 0.000 1.281 41 G CA 1.054 46.092 45.100 -0.103 0.000 0.877 41 G HN -0.419 7.851 8.290 -0.033 0.000 0.494 42 T N -2.578 111.961 114.554 -0.025 0.000 2.906 42 T HA 1.031 5.634 4.350 0.096 -0.195 0.295 42 T C -2.433 172.345 174.700 0.130 0.000 1.075 42 T CA -2.378 59.758 62.100 0.060 0.000 1.005 42 T CB 3.675 72.561 68.868 0.030 0.000 1.136 42 T HN 0.256 8.442 8.240 -0.090 0.000 0.498 43 Y N 1.249 121.615 120.300 0.111 0.000 2.442 43 Y HA 0.704 5.528 4.550 0.157 -0.180 0.344 43 Y C -2.515 173.569 175.900 0.307 0.000 0.976 43 Y CA -1.678 56.525 58.100 0.171 0.000 1.040 43 Y CB 4.745 43.265 38.460 0.099 0.000 1.228 43 Y HN 0.769 9.127 8.280 0.305 0.105 0.451 44 E N 7.046 127.363 120.200 0.195 0.000 2.241 44 E HA 0.525 5.333 4.350 0.545 -0.131 0.263 44 E C -2.369 174.425 176.600 0.323 0.000 0.882 44 E CA -1.606 54.992 56.400 0.329 0.000 0.769 44 E CB 4.170 33.962 29.700 0.153 0.000 1.185 44 E HN 0.574 8.778 8.360 -0.261 0.000 0.415 45 S N 7.335 123.315 115.700 0.467 0.000 2.541 45 S HA 0.202 4.917 4.470 0.408 0.000 0.283 45 S C -0.185 174.517 174.600 0.171 0.000 1.196 45 S CA -1.247 57.159 58.200 0.344 0.000 1.062 45 S CB 1.469 64.772 63.200 0.172 0.000 1.009 45 S HN 0.724 9.362 8.310 0.547 0.000 0.502 46 A N 6.351 129.250 122.820 0.131 0.000 2.178 46 A HA 0.153 4.519 4.320 0.077 0.000 0.211 46 A C -0.439 177.162 177.584 0.027 0.000 1.157 46 A CA 0.775 52.858 52.037 0.077 0.000 0.780 46 A CB 0.580 19.626 19.000 0.078 0.000 0.828 46 A HN 0.373 8.621 8.150 0.163 0.000 0.476 47 V N -6.106 113.803 119.914 -0.009 0.000 3.102 47 V HA 0.372 4.464 4.120 -0.047 0.000 0.312 47 V C -0.107 175.893 176.094 -0.155 0.000 1.135 47 V CA -1.562 60.698 62.300 -0.067 0.000 1.022 47 V CB 2.536 34.320 31.823 -0.066 0.000 1.056 47 V HN -0.580 7.560 8.190 0.003 0.052 0.436 48 G N 0.323 109.026 108.800 -0.160 0.000 2.757 48 G HA2 -0.320 3.525 3.960 -0.192 0.000 0.638 48 G HA3 -0.320 3.423 3.960 -0.362 0.000 0.638 48 G C -1.377 173.408 174.900 -0.193 0.000 1.344 48 G CA -0.533 44.427 45.100 -0.234 0.000 0.855 48 G HN 0.329 8.551 8.290 -0.113 0.000 0.537 49 N N 2.468 121.037 118.700 -0.218 0.000 2.819 49 N HA -0.042 4.658 4.740 -0.067 0.000 0.284 49 N C -1.772 173.669 175.510 -0.116 0.000 1.196 49 N CA -0.558 52.417 53.050 -0.124 0.000 1.114 49 N CB -1.415 37.008 38.487 -0.106 0.000 1.437 49 N HN 0.057 8.274 8.380 -0.271 0.000 0.518 50 A N 1.762 124.553 122.820 -0.049 0.000 2.594 50 A HA 0.453 4.960 4.320 0.312 0.000 0.295 50 A C -2.445 175.273 177.584 0.225 0.000 1.071 50 A CA -0.838 51.277 52.037 0.130 0.000 0.685 50 A CB 2.876 21.817 19.000 -0.098 0.000 1.285 50 A HN -0.078 8.004 8.150 -0.047 0.040 0.405 51 E N 0.376 120.811 120.200 0.392 0.000 2.378 51 E HA 0.325 4.751 4.350 0.128 0.000 0.283 51 E C -1.281 175.356 176.600 0.061 0.000 0.979 51 E CA -0.416 56.075 56.400 0.151 0.000 0.795 51 E CB 3.377 33.075 29.700 -0.003 0.000 1.221 51 E HN 0.319 9.111 8.360 0.719 0.000 0.428 52 S N 0.278 115.962 115.700 -0.027 0.000 3.630 52 S HA -0.438 4.088 4.470 -0.086 -0.108 0.634 52 S C -1.527 173.095 174.600 0.037 0.000 2.333 52 S CA 1.266 59.404 58.200 -0.104 0.000 2.607 52 S CB 0.417 63.390 63.200 -0.378 0.000 0.329 52 S HN 0.310 8.618 8.310 -0.003 0.000 1.712 53 R N -1.133 119.346 120.500 -0.035 0.000 2.536 53 R HA 0.289 4.938 4.340 0.231 -0.170 0.279 53 R C -0.825 175.373 176.300 -0.169 0.000 1.001 53 R CA -0.100 56.022 56.100 0.037 0.000 1.027 53 R CB 1.371 31.694 30.300 0.038 0.000 1.096 53 R HN -0.093 8.146 8.270 -0.053 0.000 0.502 54 Y N -1.529 118.855 120.300 0.140 0.000 2.512 54 Y HA 0.191 4.785 4.550 0.072 0.000 0.348 54 Y C -0.648 175.269 175.900 0.030 0.000 0.990 54 Y CA -1.252 56.890 58.100 0.070 0.000 1.033 54 Y CB 3.076 41.528 38.460 -0.014 0.000 1.259 54 Y HN 0.438 8.959 8.280 0.402 0.000 0.461 55 V N 2.008 122.004 119.914 0.137 0.000 2.686 55 V HA -0.023 4.264 4.120 0.066 -0.128 0.295 55 V C -0.511 175.620 176.094 0.063 0.000 1.055 55 V CA 1.447 63.791 62.300 0.074 0.000 1.050 55 V CB 0.149 31.998 31.823 0.042 0.000 0.984 55 V HN 0.743 9.014 8.190 0.135 0.000 0.482 56 L N 1.543 122.804 121.223 0.065 0.000 2.371 56 L HA 1.096 5.663 4.340 0.086 -0.175 0.262 56 L C -1.478 175.439 176.870 0.079 0.000 1.006 56 L CA -1.593 53.301 54.840 0.090 0.000 0.818 56 L CB 4.370 46.499 42.059 0.117 0.000 1.354 56 L HN 0.080 8.341 8.230 0.052 0.000 0.415 57 T N 0.593 115.220 114.554 0.121 0.000 2.956 57 T HA 0.609 5.164 4.350 0.078 -0.158 0.312 57 T C -1.465 173.340 174.700 0.176 0.000 1.151 57 T CA -1.289 60.874 62.100 0.105 0.000 1.024 57 T CB 2.277 71.187 68.868 0.069 0.000 1.140 57 T HN -0.150 8.189 8.240 0.164 0.000 0.473 58 G N 2.845 111.747 108.800 0.170 0.000 2.634 58 G HA2 0.706 4.787 3.960 0.203 0.000 0.309 58 G HA3 0.706 4.982 3.960 0.323 -0.122 0.309 58 G C -2.775 172.229 174.900 0.174 0.000 1.299 58 G CA 0.491 45.724 45.100 0.222 0.000 0.798 58 G HN 0.448 8.813 8.290 0.125 0.000 0.490 59 R N -3.407 117.211 120.500 0.198 0.000 2.707 59 R HA 1.107 5.734 4.340 0.146 -0.199 0.272 59 R C -1.730 174.709 176.300 0.231 0.000 1.011 59 R CA -2.049 54.144 56.100 0.154 0.000 0.893 59 R CB 4.859 35.198 30.300 0.065 0.000 1.233 59 R HN 0.123 8.534 8.270 0.236 0.000 0.464 60 Y N -2.923 117.408 120.300 0.051 0.000 2.677 60 Y HA 0.613 5.331 4.550 0.073 -0.123 0.334 60 Y C -2.066 173.857 175.900 0.038 0.000 1.154 60 Y CA -2.531 55.600 58.100 0.052 0.000 1.070 60 Y CB 2.319 40.794 38.460 0.024 0.000 1.294 60 Y HN 0.374 8.593 8.280 -0.103 0.000 0.475 61 D N 0.040 120.493 120.400 0.088 0.000 2.339 61 D HA 0.185 4.755 4.640 -0.116 0.000 0.241 61 D C 0.121 176.389 176.300 -0.054 0.000 1.183 61 D CA -0.966 53.017 54.000 -0.027 0.000 0.859 61 D CB 1.159 42.005 40.800 0.076 0.000 1.067 61 D HN 0.084 8.627 8.370 0.288 0.000 0.484 62 S N 2.971 118.505 115.700 -0.277 0.000 2.603 62 S HA -0.163 4.470 4.470 0.103 -0.101 0.220 62 S C -0.804 173.811 174.600 0.025 0.000 0.967 62 S CA 0.731 58.850 58.200 -0.134 0.000 0.920 62 S CB 0.170 63.208 63.200 -0.270 0.000 0.773 62 S HN 0.081 8.199 8.310 -0.318 0.000 0.529 63 A N 1.359 124.189 122.820 0.017 0.000 3.355 63 A HA 0.434 4.786 4.320 0.052 0.000 0.290 63 A C -2.949 174.667 177.584 0.053 0.000 0.973 63 A CA -2.687 49.372 52.037 0.036 0.000 0.933 63 A CB 0.139 19.145 19.000 0.011 0.000 1.138 63 A HN -0.699 7.487 8.150 -0.010 -0.043 0.490 64 P HA -0.076 4.585 4.420 0.083 -0.191 0.271 64 P C -1.400 175.941 177.300 0.068 0.000 1.233 64 P CA -0.150 63.005 63.100 0.090 0.000 0.795 64 P CB 0.995 32.772 31.700 0.128 0.000 0.936 65 A N -2.062 120.795 122.820 0.062 0.000 2.351 65 A HA 0.079 4.424 4.320 0.042 0.000 0.257 65 A C 1.303 178.917 177.584 0.050 0.000 1.087 65 A CA -0.751 51.315 52.037 0.048 0.000 0.798 65 A CB 1.157 20.182 19.000 0.041 0.000 1.033 65 A HN -0.006 8.184 8.150 0.067 0.000 0.488 66 T N -0.803 113.776 114.554 0.041 0.000 3.820 66 T HA -0.046 4.356 4.350 0.046 -0.025 0.224 66 T C -1.057 173.664 174.700 0.035 0.000 0.869 66 T CA -0.668 61.456 62.100 0.040 0.000 0.932 66 T CB -1.436 67.452 68.868 0.033 0.000 1.259 66 T HN 0.249 8.620 8.240 0.036 -0.110 0.676 67 D N -0.913 119.510 120.400 0.038 0.000 2.732 67 D HA 0.012 4.524 4.640 0.029 0.146 0.292 67 D C -0.619 175.703 176.300 0.036 0.000 1.135 67 D CA -1.671 52.349 54.000 0.033 0.000 1.071 67 D CB 1.998 42.816 40.800 0.030 0.000 1.457 67 D HN -0.252 9.179 8.370 0.044 -1.035 0.547 68 G N -2.169 106.650 108.800 0.031 0.000 3.213 68 G HA2 -0.054 3.926 3.960 0.034 0.000 0.263 68 G HA3 -0.054 3.921 3.960 0.026 0.000 0.263 68 G C -0.930 173.990 174.900 0.033 0.000 0.829 68 G CA 0.398 45.517 45.100 0.031 0.000 1.983 68 G HN 0.023 8.329 8.290 0.027 0.000 0.616 69 S N 1.618 117.344 115.700 0.043 0.000 2.677 69 S HA 0.151 4.644 4.470 0.039 0.000 0.304 69 S C -0.475 174.162 174.600 0.062 0.000 1.108 69 S CA -1.692 56.536 58.200 0.048 0.000 0.944 69 S CB 3.870 67.100 63.200 0.050 0.000 1.127 69 S HN -0.328 7.964 8.310 0.049 0.047 0.511 70 G N -0.389 108.451 108.800 0.066 0.000 2.547 70 G HA2 0.307 4.392 3.960 0.079 0.000 0.291 70 G HA3 0.307 4.453 3.960 0.080 -0.138 0.291 70 G C -1.252 173.729 174.900 0.136 0.000 1.211 70 G CA -0.590 44.564 45.100 0.090 0.000 0.950 70 G HN -0.220 8.185 8.290 0.058 -0.081 0.504 71 T N 3.853 118.529 114.554 0.203 0.000 2.749 71 T HA 0.122 4.582 4.350 0.183 0.000 0.287 71 T C -0.730 174.097 174.700 0.213 0.000 0.970 71 T CA 0.617 62.852 62.100 0.226 0.000 0.980 71 T CB 1.254 70.304 68.868 0.303 0.000 0.924 71 T HN 0.034 8.418 8.240 0.240 0.000 0.456 72 A N 8.323 131.246 122.820 0.172 0.000 2.425 72 A HA 0.600 5.201 4.320 0.156 -0.188 0.249 72 A C -1.431 176.272 177.584 0.197 0.000 1.084 72 A CA -0.381 51.751 52.037 0.158 0.000 0.781 72 A CB 1.059 20.126 19.000 0.112 0.000 1.019 72 A HN 0.641 8.881 8.150 0.150 0.000 0.490 73 L N -4.881 116.464 121.223 0.202 0.000 2.838 73 L HA 1.020 5.639 4.340 0.239 -0.136 0.266 73 L C -1.220 175.791 176.870 0.234 0.000 1.040 73 L CA -0.778 54.211 54.840 0.248 0.000 0.906 73 L CB 3.126 45.359 42.059 0.290 0.000 1.501 73 L HN 0.182 8.520 8.230 0.181 0.000 0.407 74 G N -3.872 105.097 108.800 0.282 0.000 2.632 74 G HA2 0.735 4.914 3.960 0.131 0.000 0.292 74 G HA3 0.735 4.734 3.960 0.120 0.033 0.292 74 G C -3.272 171.843 174.900 0.359 0.000 1.465 74 G CA 0.781 46.009 45.100 0.213 0.000 0.824 74 G HN -0.030 8.449 8.290 0.316 0.000 0.509 75 W N -3.310 118.050 121.300 0.101 0.000 3.066 75 W HA 0.729 5.530 4.660 0.062 -0.103 0.330 75 W C -3.127 173.468 176.519 0.127 0.000 1.253 75 W CA -1.612 55.775 57.345 0.069 0.000 1.187 75 W CB 2.173 31.626 29.460 -0.012 0.000 1.434 75 W HN 0.490 8.578 8.180 -0.153 0.000 0.572 76 T N 1.557 116.275 114.554 0.273 0.000 2.907 76 T HA 0.887 5.481 4.350 0.083 -0.194 0.292 76 T C -1.532 173.246 174.700 0.131 0.000 1.043 76 T CA -0.822 61.359 62.100 0.135 0.000 1.003 76 T CB 3.356 72.254 68.868 0.051 0.000 1.084 76 T HN 0.557 8.993 8.240 0.327 0.000 0.483 77 V N 2.994 122.882 119.914 -0.043 0.000 2.623 77 V HA 0.333 4.473 4.120 -0.210 -0.146 0.304 77 V C -2.360 173.386 176.094 -0.580 0.000 1.054 77 V CA -1.822 60.267 62.300 -0.352 0.000 0.882 77 V CB 3.529 34.907 31.823 -0.742 0.000 1.002 77 V HN 0.379 8.527 8.190 -0.070 0.000 0.424 78 A N 5.645 128.211 122.820 -0.424 0.000 2.292 78 A HA 0.526 4.820 4.320 -0.247 -0.122 0.319 78 A C -0.074 177.295 177.584 -0.358 0.000 1.206 78 A CA -1.663 50.212 52.037 -0.270 0.000 0.835 78 A CB 2.005 20.962 19.000 -0.072 0.000 1.164 78 A HN 0.674 8.654 8.150 -0.284 0.000 0.505 79 W N 4.933 126.204 121.300 -0.048 0.000 1.564 79 W HA -0.071 4.380 4.660 -0.350 0.000 0.448 79 W C -1.380 175.216 176.519 0.129 0.000 0.601 79 W CA -1.325 55.942 57.345 -0.130 0.000 2.326 79 W CB -0.856 28.443 29.460 -0.269 0.000 1.355 79 W HN 0.775 8.950 8.180 -0.008 0.000 0.382 80 K N 1.118 121.741 120.400 0.372 0.000 2.443 80 K HA 0.745 5.455 4.320 0.286 -0.218 0.252 80 K C -1.620 175.142 176.600 0.270 0.000 0.933 80 K CA -1.258 55.197 56.287 0.280 0.000 0.792 80 K CB 3.083 35.657 32.500 0.123 0.000 1.185 80 K HN -0.399 7.941 8.250 0.290 0.084 0.425 81 N N 5.054 123.844 118.700 0.149 0.000 3.439 81 N HA 0.213 4.939 4.740 -0.023 0.000 0.313 81 N C -0.918 174.562 175.510 -0.051 0.000 1.598 81 N CA -0.815 52.212 53.050 -0.037 0.000 0.830 81 N CB 0.859 39.137 38.487 -0.349 0.000 1.849 81 N HN 0.703 9.185 8.380 0.170 0.000 0.598 82 N N -1.490 117.117 118.700 -0.156 0.000 2.521 82 N HA 0.072 4.707 4.740 -0.174 0.000 0.188 82 N C -0.362 174.897 175.510 -0.418 0.000 1.146 82 N CA 1.586 54.460 53.050 -0.292 0.000 0.893 82 N CB -0.395 37.843 38.487 -0.415 0.000 0.975 82 N HN 0.076 8.360 8.380 -0.161 0.000 0.451 83 Y N -1.410 118.870 120.300 -0.033 0.000 2.472 83 Y HA 0.058 4.608 4.550 0.000 0.000 0.288 83 Y C -0.042 175.876 175.900 0.030 0.000 1.154 83 Y CA 1.893 59.990 58.100 -0.004 0.000 1.238 83 Y CB 1.820 40.275 38.460 -0.009 0.000 1.287 83 Y HN -0.216 8.322 8.280 0.013 -0.250 0.524 84 R N -2.919 117.722 120.500 0.235 0.000 2.808 84 R HA 0.235 4.651 4.340 0.127 0.000 0.272 84 R C -2.447 173.956 176.300 0.172 0.000 0.995 84 R CA -1.234 54.978 56.100 0.188 0.000 0.917 84 R CB 4.200 34.636 30.300 0.226 0.000 1.217 84 R HN 0.180 8.995 8.270 0.255 -0.392 0.471 85 N N 0.466 119.197 118.700 0.052 0.000 2.549 85 N HA 0.330 5.250 4.740 0.023 -0.167 0.281 85 N C -1.267 174.081 175.510 -0.270 0.000 1.084 85 N CA -0.064 52.925 53.050 -0.102 0.000 0.862 85 N CB 1.010 39.368 38.487 -0.215 0.000 1.333 85 N HN 0.329 8.725 8.380 0.027 0.000 0.523 86 A N 2.687 125.436 122.820 -0.118 0.000 2.345 86 A HA 0.130 4.399 4.320 -0.085 0.000 0.225 86 A C 0.152 177.714 177.584 -0.038 0.000 1.243 86 A CA -0.423 51.562 52.037 -0.087 0.000 0.875 86 A CB 0.649 19.630 19.000 -0.031 0.000 0.929 86 A HN 0.676 8.850 8.150 0.040 0.000 0.502 87 H N -3.249 115.880 119.070 0.100 0.000 2.604 87 H HA -0.316 4.286 4.556 0.078 0.000 0.321 87 H C -1.859 173.511 175.328 0.070 0.000 1.132 87 H CA 1.012 57.103 56.048 0.073 0.000 1.129 87 H CB -2.702 27.085 29.762 0.042 0.000 1.526 87 H HN -0.340 7.840 8.280 -0.452 -0.171 0.415 88 S N -4.871 110.940 115.700 0.184 0.000 2.625 88 S HA 0.850 5.500 4.470 0.129 -0.103 0.271 88 S C -2.487 172.270 174.600 0.262 0.000 1.161 88 S CA -0.670 57.640 58.200 0.183 0.000 0.820 88 S CB 4.108 67.380 63.200 0.120 0.000 1.137 88 S HN -0.377 8.042 8.310 0.182 0.000 0.470 89 A N -1.951 120.990 122.820 0.202 0.000 2.549 89 A HA 0.797 5.235 4.320 -0.043 -0.144 0.297 89 A C -2.343 175.275 177.584 0.056 0.000 1.061 89 A CA -0.259 51.820 52.037 0.070 0.000 0.690 89 A CB 3.812 22.804 19.000 -0.013 0.000 1.287 89 A HN 0.627 8.862 8.150 0.141 0.000 0.402 90 T N 3.561 118.084 114.554 -0.052 0.000 2.863 90 T HA 1.013 5.457 4.350 -0.206 -0.218 0.285 90 T C -0.671 173.812 174.700 -0.361 0.000 1.009 90 T CA -1.382 60.556 62.100 -0.270 0.000 0.989 90 T CB 2.753 71.282 68.868 -0.564 0.000 1.004 90 T HN 0.788 8.918 8.240 -0.183 0.000 0.455 91 T N 1.252 115.579 114.554 -0.379 0.000 2.861 91 T HA 0.757 5.203 4.350 -0.154 -0.188 0.287 91 T C -1.695 172.785 174.700 -0.367 0.000 1.003 91 T CA -1.698 60.253 62.100 -0.248 0.000 0.977 91 T CB 2.354 71.148 68.868 -0.124 0.000 0.996 91 T HN 0.463 8.498 8.240 -0.343 0.000 0.448 92 W N 3.721 124.650 121.300 -0.618 0.000 2.587 92 W HA 0.409 5.060 4.660 -0.271 -0.154 0.324 92 W C -1.475 174.746 176.519 -0.498 0.000 1.040 92 W CA -1.459 55.491 57.345 -0.659 0.000 1.222 92 W CB 3.407 31.983 29.460 -1.473 0.000 1.381 92 W HN 0.809 8.820 8.180 -0.282 0.000 0.483 93 S N 2.298 117.970 115.700 -0.046 0.000 2.561 93 S HA 0.790 5.411 4.470 0.017 -0.140 0.303 93 S C -1.035 173.605 174.600 0.065 0.000 1.110 93 S CA -1.291 56.913 58.200 0.007 0.000 1.034 93 S CB 1.562 64.762 63.200 -0.000 0.000 1.010 93 S HN 0.448 8.756 8.310 -0.004 0.000 0.482 94 G N 3.804 112.668 108.800 0.107 0.000 2.500 94 G HA2 0.554 4.579 3.960 0.109 0.000 0.299 94 G HA3 0.554 4.773 3.960 0.173 -0.155 0.299 94 G C -3.469 171.524 174.900 0.155 0.000 1.242 94 G CA 0.888 46.071 45.100 0.138 0.000 0.859 94 G HN 0.665 9.026 8.290 0.119 0.000 0.481 95 Q N -3.292 116.607 119.800 0.165 0.000 2.416 95 Q HA 0.866 5.494 4.340 0.195 -0.171 0.281 95 Q C -2.556 173.559 176.000 0.191 0.000 1.067 95 Q CA -1.952 53.954 55.803 0.172 0.000 0.809 95 Q CB 4.422 33.237 28.738 0.128 0.000 1.418 95 Q HN -0.096 8.273 8.270 0.166 0.000 0.411 96 Y N 2.406 122.749 120.300 0.072 0.000 2.361 96 Y HA 0.768 5.510 4.550 0.033 -0.173 0.332 96 Y C -2.296 173.652 175.900 0.081 0.000 1.101 96 Y CA -1.881 56.247 58.100 0.046 0.000 1.137 96 Y CB 3.035 41.490 38.460 -0.008 0.000 1.207 96 Y HN 0.651 9.004 8.280 0.304 0.110 0.463 97 V N 4.977 124.468 119.914 -0.705 0.000 2.525 97 V HA 0.269 4.173 4.120 -0.360 0.000 0.299 97 V C -1.342 174.267 176.094 -0.808 0.000 1.034 97 V CA -1.047 60.944 62.300 -0.516 0.000 0.863 97 V CB 2.793 34.506 31.823 -0.183 0.000 0.999 97 V HN 0.618 8.383 8.190 -0.709 0.000 0.423 98 G N 4.675 113.103 108.800 -0.621 0.000 2.583 98 G HA2 0.540 4.348 3.960 -0.254 0.000 0.280 98 G HA3 0.540 4.512 3.960 0.019 0.000 0.280 98 G C -0.664 174.199 174.900 -0.063 0.000 1.376 98 G CA -1.590 43.362 45.100 -0.248 0.000 1.043 98 G HN 0.366 8.431 8.290 -0.376 0.000 0.538 99 G N -2.337 106.476 108.800 0.022 0.000 2.331 99 G HA2 -0.225 3.753 3.960 0.030 0.000 0.479 99 G HA3 -0.225 3.739 3.960 0.006 0.000 0.479 99 G C -0.810 174.105 174.900 0.025 0.000 1.262 99 G CA -0.721 44.391 45.100 0.020 0.000 1.029 99 G HN -0.189 8.143 8.290 0.070 0.000 0.487 100 A N -0.405 122.427 122.820 0.019 0.000 1.884 100 A HA -0.154 4.175 4.320 0.015 0.000 0.219 100 A C 0.186 177.782 177.584 0.020 0.000 1.197 100 A CA 1.937 53.984 52.037 0.017 0.000 0.637 100 A CB 0.181 19.189 19.000 0.014 0.000 0.827 100 A HN 0.197 8.357 8.150 0.017 0.000 0.450 101 E N -1.216 119.000 120.200 0.027 0.000 2.101 101 E HA 0.076 4.451 4.350 0.040 0.000 0.260 101 E C -2.007 174.629 176.600 0.060 0.000 0.897 101 E CA -1.110 55.316 56.400 0.043 0.000 0.744 101 E CB -0.522 29.206 29.700 0.046 0.000 1.140 101 E HN -0.208 8.166 8.360 0.022 0.000 0.419 102 A N 5.574 128.449 122.820 0.092 0.000 2.327 102 A HA 0.498 4.989 4.320 0.009 -0.166 0.283 102 A C -0.644 177.131 177.584 0.320 0.000 1.127 102 A CA -0.638 51.488 52.037 0.147 0.000 0.810 102 A CB 1.415 20.587 19.000 0.287 0.000 1.066 102 A HN 0.389 8.582 8.150 0.071 0.000 0.492 103 R N -1.089 119.547 120.500 0.227 0.000 2.740 103 R HA 0.872 5.718 4.340 0.521 -0.193 0.273 103 R C -1.650 174.739 176.300 0.149 0.000 0.998 103 R CA -1.223 55.053 56.100 0.294 0.000 0.900 103 R CB 5.047 35.455 30.300 0.180 0.000 1.223 103 R HN 0.621 8.883 8.270 -0.013 0.000 0.466 104 I N 1.200 121.886 120.570 0.193 0.000 2.448 104 I HA 0.453 4.896 4.170 0.135 -0.192 0.281 104 I C -1.745 174.561 176.117 0.315 0.000 1.027 104 I CA -1.209 60.185 61.300 0.156 0.000 1.111 104 I CB 2.036 40.010 38.000 -0.044 0.000 1.236 104 I HN 0.273 8.678 8.210 0.325 0.000 0.452 105 N N 9.861 128.705 118.700 0.239 0.000 2.426 105 N HA 0.431 5.323 4.740 0.254 0.000 0.257 105 N C -0.807 174.852 175.510 0.249 0.000 1.002 105 N CA 0.157 53.344 53.050 0.228 0.000 0.942 105 N CB 1.978 40.551 38.487 0.143 0.000 1.112 105 N HN 0.154 8.644 8.380 0.185 0.000 0.499 106 T N 0.481 115.224 114.554 0.316 0.000 2.888 106 T HA 0.696 5.306 4.350 0.211 -0.134 0.288 106 T C -1.168 173.679 174.700 0.245 0.000 1.063 106 T CA -2.465 59.815 62.100 0.300 0.000 1.010 106 T CB 3.388 72.529 68.868 0.455 0.000 1.214 106 T HN 0.696 9.146 8.240 0.351 0.000 0.533 107 Q N -0.720 119.167 119.800 0.146 0.000 2.372 107 Q HA 0.735 5.199 4.340 -0.072 -0.167 0.273 107 Q C -1.645 174.325 176.000 -0.050 0.000 1.078 107 Q CA -0.865 54.922 55.803 -0.026 0.000 0.806 107 Q CB 4.824 33.523 28.738 -0.065 0.000 1.332 107 Q HN 0.034 8.383 8.270 0.131 0.000 0.435 108 W N -1.353 119.824 121.300 -0.206 0.000 2.975 108 W HA 0.998 5.553 4.660 -0.426 -0.151 0.342 108 W C -2.907 173.410 176.519 -0.337 0.000 1.168 108 W CA -2.885 54.197 57.345 -0.439 0.000 1.141 108 W CB 3.359 32.267 29.460 -0.919 0.000 1.445 108 W HN 0.933 8.567 8.180 -0.742 0.101 0.560 109 L N -0.478 120.764 121.223 0.033 0.000 2.381 109 L HA 0.757 5.294 4.340 -0.006 -0.201 0.274 109 L C -1.794 175.121 176.870 0.074 0.000 0.988 109 L CA -1.223 53.630 54.840 0.022 0.000 0.824 109 L CB 2.993 45.020 42.059 -0.053 0.000 1.263 109 L HN 0.347 8.532 8.230 -0.074 0.000 0.410 110 L N 5.403 126.719 121.223 0.155 0.000 2.316 110 L HA 0.748 5.255 4.340 -0.025 -0.182 0.280 110 L C -1.775 175.108 176.870 0.021 0.000 1.006 110 L CA -1.738 53.130 54.840 0.047 0.000 0.836 110 L CB 3.013 45.088 42.059 0.026 0.000 1.221 110 L HN 0.815 9.159 8.230 0.190 0.000 0.418 111 T N 9.794 124.353 114.554 0.007 0.000 2.797 111 T HA 0.716 5.283 4.350 -0.016 -0.227 0.279 111 T C -0.731 173.977 174.700 0.013 0.000 0.991 111 T CA -0.462 61.637 62.100 -0.002 0.000 0.979 111 T CB 1.922 70.788 68.868 -0.004 0.000 0.943 111 T HN 0.698 8.944 8.240 0.010 0.000 0.444 112 S N 5.875 121.572 115.700 -0.005 0.000 2.593 112 S HA 0.533 5.162 4.470 0.048 -0.129 0.297 112 S C -0.121 174.485 174.600 0.010 0.000 1.112 112 S CA -1.459 56.748 58.200 0.013 0.000 1.043 112 S CB 2.076 65.266 63.200 -0.015 0.000 1.054 112 S HN 0.201 8.495 8.310 -0.027 0.000 0.516 113 G N 0.850 109.672 108.800 0.037 0.000 2.355 113 G HA2 0.070 4.033 3.960 0.006 0.000 0.276 113 G HA3 0.070 4.042 3.960 0.020 0.000 0.276 113 G C -1.413 173.477 174.900 -0.018 0.000 1.198 113 G CA 0.230 45.337 45.100 0.012 0.000 0.876 113 G HN 0.272 8.609 8.290 0.079 0.000 0.478 114 T N 1.089 115.625 114.554 -0.029 0.000 2.831 114 T HA 0.316 4.639 4.350 -0.044 0.000 0.287 114 T C -0.775 173.908 174.700 -0.028 0.000 1.070 114 T CA -1.829 60.246 62.100 -0.041 0.000 1.010 114 T CB 2.622 71.451 68.868 -0.065 0.000 1.264 114 T HN -0.197 8.029 8.240 -0.023 0.000 0.532 115 T N -3.367 111.173 114.554 -0.022 0.000 2.847 115 T HA 0.090 4.434 4.350 -0.009 0.000 0.279 115 T C 1.161 175.866 174.700 0.009 0.000 0.984 115 T CA -1.602 60.495 62.100 -0.006 0.000 0.988 115 T CB 1.330 70.197 68.868 -0.001 0.000 1.040 115 T HN -0.116 8.107 8.240 -0.028 0.000 0.528 116 E N 0.848 121.060 120.200 0.020 0.000 2.085 116 E HA -0.411 3.960 4.350 0.034 0.000 0.194 116 E C 2.462 179.105 176.600 0.072 0.000 0.994 116 E CA 3.653 60.075 56.400 0.038 0.000 0.801 116 E CB -0.709 29.011 29.700 0.033 0.000 0.743 116 E HN 0.512 8.882 8.360 0.015 0.000 0.453 117 A N -0.611 122.253 122.820 0.073 0.000 1.940 117 A HA -0.199 4.198 4.320 0.128 0.000 0.219 117 A C 0.718 178.419 177.584 0.195 0.000 1.176 117 A CA 2.655 54.763 52.037 0.119 0.000 0.631 117 A CB -0.571 18.480 19.000 0.085 0.000 0.814 117 A HN 0.230 8.390 8.150 0.049 0.020 0.446 118 N N -4.443 114.308 118.700 0.085 0.000 2.203 118 N HA 0.111 4.827 4.740 -0.039 0.000 0.207 118 N C 0.690 176.108 175.510 -0.154 0.000 1.130 118 N CA -0.162 52.858 53.050 -0.050 0.000 0.861 118 N CB 0.581 39.010 38.487 -0.096 0.000 1.005 118 N HN -0.612 7.664 8.380 0.046 0.131 0.507 119 A N 1.126 123.945 122.820 -0.002 0.000 2.019 119 A HA -0.113 4.174 4.320 -0.055 0.000 0.219 119 A C 1.707 179.288 177.584 -0.006 0.000 1.164 119 A CA 2.902 54.933 52.037 -0.010 0.000 0.644 119 A CB -0.445 18.583 19.000 0.046 0.000 0.805 119 A HN -0.321 7.671 8.150 0.074 0.203 0.449 120 W N -5.011 116.285 121.300 -0.007 0.000 2.392 120 W HA -0.221 4.433 4.660 -0.010 0.000 0.279 120 W C -0.306 176.207 176.519 -0.010 0.000 1.225 120 W CA 0.573 57.912 57.345 -0.009 0.000 1.233 120 W CB -0.860 28.595 29.460 -0.009 0.000 1.122 120 W HN -0.106 8.234 8.180 0.306 0.024 0.561 121 K N -1.629 118.270 120.400 -0.836 0.000 2.832 121 K HA 0.389 4.412 4.320 -0.494 0.000 0.211 121 K C 0.011 176.368 176.600 -0.405 0.000 1.112 121 K CA -0.478 55.340 56.287 -0.781 0.000 1.108 121 K CB -0.719 30.931 32.500 -1.415 0.000 0.899 121 K HN -0.717 6.880 8.250 -1.040 0.029 0.464 122 S N -1.177 114.377 115.700 -0.244 0.000 2.524 122 S HA -0.023 4.350 4.470 -0.161 0.000 0.216 122 S C -0.534 174.009 174.600 -0.095 0.000 0.987 122 S CA 0.967 59.079 58.200 -0.147 0.000 0.909 122 S CB 0.886 64.031 63.200 -0.092 0.000 0.781 122 S HN -0.327 7.802 8.310 -0.198 0.062 0.521 123 T N 4.652 119.154 114.554 -0.087 0.000 2.791 123 T HA 0.619 5.198 4.350 -0.034 -0.249 0.288 123 T C -0.343 174.327 174.700 -0.049 0.000 0.999 123 T CA -0.264 61.805 62.100 -0.051 0.000 0.952 123 T CB 1.780 70.624 68.868 -0.040 0.000 0.938 123 T HN -0.645 7.494 8.240 -0.105 0.039 0.444 124 L N 6.905 128.123 121.223 -0.009 0.000 2.379 124 L HA 0.485 4.791 4.340 -0.056 0.000 0.269 124 L C -1.226 175.586 176.870 -0.097 0.000 1.084 124 L CA -0.643 54.194 54.840 -0.004 0.000 0.802 124 L CB 2.049 44.191 42.059 0.138 0.000 1.175 124 L HN 0.637 8.879 8.230 0.021 0.000 0.448 125 V N 0.526 120.240 119.914 -0.334 0.000 2.789 125 V HA 0.964 4.880 4.120 -0.693 -0.212 0.311 125 V C -1.469 173.963 176.094 -1.103 0.000 1.073 125 V CA -2.406 59.514 62.300 -0.634 0.000 0.921 125 V CB 3.632 35.246 31.823 -0.348 0.000 1.009 125 V HN 0.029 8.055 8.190 -0.274 0.000 0.426 126 G N 5.131 112.824 108.800 -1.845 0.000 2.682 126 G HA2 0.315 3.790 3.960 -0.809 0.000 0.303 126 G HA3 0.315 3.105 3.960 -1.951 0.000 0.303 126 G C -3.354 170.815 174.900 -1.219 0.000 1.341 126 G CA 0.165 44.301 45.100 -1.607 0.000 0.784 126 G HN -0.056 7.095 8.290 -1.899 0.000 0.497 127 H N -4.171 114.603 119.070 -0.493 0.000 2.894 127 H HA 0.445 5.011 4.556 -0.127 -0.087 0.367 127 H C -1.788 173.668 175.328 0.213 0.000 1.144 127 H CA -1.620 54.360 56.048 -0.113 0.000 1.180 127 H CB 3.443 33.152 29.762 -0.089 0.000 1.758 127 H HN 0.063 7.854 8.280 -0.815 0.000 0.541 128 D N 2.050 122.692 120.400 0.404 0.000 2.671 128 D HA 0.384 5.250 4.640 0.136 -0.144 0.232 128 D C -1.375 175.008 176.300 0.137 0.000 1.114 128 D CA -0.470 53.665 54.000 0.226 0.000 0.858 128 D CB 4.753 45.659 40.800 0.176 0.000 1.544 128 D HN 0.023 8.671 8.370 0.464 0.000 0.471 129 T N 3.838 118.383 114.554 -0.015 0.000 2.812 129 T HA 0.737 5.402 4.350 0.224 -0.181 0.282 129 T C -1.041 173.647 174.700 -0.020 0.000 0.990 129 T CA -0.360 61.797 62.100 0.095 0.000 0.960 129 T CB 1.809 70.758 68.868 0.135 0.000 0.948 129 T HN 0.496 9.025 8.240 -0.073 -0.333 0.438 130 F N 6.378 126.499 119.950 0.285 0.000 2.492 130 F HA 0.911 5.893 4.527 0.378 -0.228 0.327 130 F C -0.251 175.859 175.800 0.517 0.000 1.079 130 F CA -1.714 56.515 58.000 0.382 0.000 0.967 130 F CB 3.671 42.879 39.000 0.347 0.000 1.169 130 F HN 0.802 9.407 8.300 0.508 0.000 0.472 131 T N -3.757 111.245 114.554 0.747 0.000 2.841 131 T HA 0.562 5.469 4.350 0.691 -0.143 0.296 131 T C -0.012 174.935 174.700 0.412 0.000 1.166 131 T CA -1.858 60.583 62.100 0.568 0.000 1.007 131 T CB 3.437 72.489 68.868 0.307 0.000 1.253 131 T HN 0.655 9.311 8.240 0.693 0.000 0.511 132 K N 1.488 121.907 120.400 0.032 0.000 2.410 132 K HA 0.283 4.676 4.320 -0.118 -0.144 0.200 132 K C -1.223 175.431 176.600 0.089 0.000 1.023 132 K CA 0.387 56.591 56.287 -0.137 0.000 1.149 132 K CB 0.407 32.625 32.500 -0.470 0.000 0.859 132 K HN 0.560 8.812 8.250 0.004 0.000 0.514 133 V N 0.000 119.999 119.914 0.141 0.000 2.409 133 V HA 0.000 4.125 4.120 0.008 0.000 0.244 133 V CA 0.000 62.331 62.300 0.051 0.000 1.235 133 V CB 0.000 31.846 31.823 0.039 0.000 1.184 133 V HN 0.000 8.193 8.190 0.186 0.109 0.556