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 1t3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIAIPVSEN RGKDSPISEH FGRAPYFAFV KVKNNAIADI SVEENPLAQD DATA SEQUENCE HVHGAVPNFV KEKGAELVIV RGIGRRAIAA FEAMGVKVIK GASGTVEEVV DATA SEQUENCE NQYLSGQLKD SDYEVHDHHH HEHH 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 M HA 0.000 4.454 4.480 -0.043 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 I N -0.829 119.696 120.570 -0.076 0.000 2.693 2 I HA 0.651 4.938 4.170 -0.027 -0.133 0.303 2 I C -1.396 174.742 176.117 0.035 0.000 1.025 2 I CA -1.725 59.532 61.300 -0.071 0.000 1.086 2 I CB 3.386 41.212 38.000 -0.289 0.000 1.268 2 I HN 0.097 8.255 8.210 -0.086 0.000 0.440 3 I N 3.145 123.818 120.570 0.173 0.000 2.476 3 I HA 0.372 4.617 4.170 0.015 -0.066 0.281 3 I C -1.888 174.350 176.117 0.202 0.000 1.040 3 I CA -1.128 60.228 61.300 0.093 0.000 1.094 3 I CB 2.425 40.389 38.000 -0.060 0.000 1.219 3 I HN 0.952 9.170 8.210 0.195 0.109 0.450 4 A N 7.648 130.517 122.820 0.081 0.000 2.340 4 A HA 0.358 4.294 4.320 -0.641 0.000 0.268 4 A C -1.830 175.628 177.584 -0.209 0.000 1.100 4 A CA -0.965 50.795 52.037 -0.462 0.000 0.803 4 A CB 1.492 19.911 19.000 -0.970 0.000 1.043 4 A HN 0.557 8.675 8.150 0.134 0.112 0.488 5 I N 0.929 121.415 120.570 -0.139 0.000 2.563 5 I HA 0.642 5.029 4.170 0.014 -0.209 0.285 5 I C -2.106 174.091 176.117 0.133 0.000 1.123 5 I CA -3.922 57.384 61.300 0.011 0.000 1.059 5 I CB 3.936 41.947 38.000 0.017 0.000 1.229 5 I HN 0.126 8.212 8.210 -0.206 0.000 0.442 6 P HA 0.300 5.136 4.420 0.422 -0.163 0.276 6 P C -0.768 176.622 177.300 0.150 0.000 1.243 6 P CA -0.768 62.507 63.100 0.292 0.000 0.768 6 P CB -0.122 31.770 31.700 0.319 0.000 0.856 7 V N -1.079 118.913 119.914 0.130 0.000 2.864 7 V HA 0.529 4.880 4.120 0.071 -0.188 0.314 7 V C -0.140 176.022 176.094 0.113 0.000 1.073 7 V CA -2.924 59.434 62.300 0.097 0.000 0.956 7 V CB 3.484 35.354 31.823 0.078 0.000 1.023 7 V HN -0.357 7.922 8.190 0.148 0.000 0.435 8 S N 1.177 116.926 115.700 0.081 0.000 2.423 8 S HA -0.181 4.339 4.470 0.084 0.000 0.231 8 S C -0.194 174.498 174.600 0.153 0.000 1.014 8 S CA 3.244 61.498 58.200 0.090 0.000 0.965 8 S CB 0.670 63.901 63.200 0.052 0.000 0.785 8 S HN 0.640 8.983 8.310 0.054 0.000 0.495 9 E N -3.401 116.861 120.200 0.104 0.000 2.412 9 E HA 0.155 4.596 4.350 0.152 0.000 0.279 9 E C -1.921 174.467 176.600 -0.354 0.000 0.984 9 E CA -1.464 54.917 56.400 -0.032 0.000 0.788 9 E CB 3.711 33.385 29.700 -0.042 0.000 1.277 9 E HN -0.550 7.810 8.360 0.054 0.032 0.455 10 N N 1.905 120.036 118.700 -0.948 0.000 2.482 10 N HA -0.119 4.317 4.740 -0.506 0.000 0.242 10 N C -0.529 174.771 175.510 -0.351 0.000 1.100 10 N CA 0.220 52.818 53.050 -0.752 0.000 0.946 10 N CB -0.661 37.205 38.487 -1.034 0.000 1.227 10 N HN 0.282 8.013 8.380 -1.081 0.000 0.508 11 R N 5.818 126.200 120.500 -0.197 0.000 2.727 11 R HA 0.334 4.606 4.340 -0.112 0.000 0.410 11 R C -1.010 175.249 176.300 -0.069 0.000 1.101 11 R CA -1.621 54.412 56.100 -0.111 0.000 1.045 11 R CB -0.550 29.703 30.300 -0.079 0.000 1.380 11 R HN 0.302 8.470 8.270 -0.170 0.000 0.587 12 G N 1.139 109.900 108.800 -0.066 0.000 2.651 12 G HA2 -0.470 3.479 3.960 -0.017 0.000 0.315 12 G HA3 -0.470 3.477 3.960 -0.022 0.000 0.315 12 G C 0.068 174.961 174.900 -0.011 0.000 1.258 12 G CA 1.469 46.553 45.100 -0.027 0.000 1.002 12 G HN -0.450 7.935 8.290 -0.099 -0.154 0.551 13 K N 3.839 124.238 120.400 -0.002 0.000 2.032 13 K HA -0.325 4.003 4.320 0.013 0.000 0.209 13 K C 1.564 178.164 176.600 0.000 0.000 1.048 13 K CA 2.847 59.138 56.287 0.006 0.000 0.927 13 K CB -0.617 31.887 32.500 0.008 0.000 0.712 13 K HN 0.358 8.606 8.250 -0.003 0.000 0.441 14 D N -2.383 118.012 120.400 -0.008 0.000 2.392 14 D HA -0.110 4.527 4.640 -0.005 0.000 0.228 14 D C 0.131 176.421 176.300 -0.017 0.000 1.003 14 D CA 0.587 54.580 54.000 -0.011 0.000 0.917 14 D CB -1.354 39.437 40.800 -0.015 0.000 0.890 14 D HN -0.370 7.993 8.370 -0.011 0.000 0.532 15 S N 3.078 118.765 115.700 -0.021 0.000 2.714 15 S HA -0.116 4.328 4.470 -0.043 0.000 0.318 15 S C -1.490 173.109 174.600 -0.002 0.000 1.219 15 S CA 1.038 59.224 58.200 -0.024 0.000 1.175 15 S CB 0.077 63.264 63.200 -0.023 0.000 0.961 15 S HN -0.664 7.442 8.310 -0.020 0.192 0.518 16 P HA 0.133 4.726 4.420 0.007 -0.169 0.280 16 P C -0.454 176.856 177.300 0.017 0.000 1.244 16 P CA -1.062 62.042 63.100 0.007 0.000 0.784 16 P CB 0.976 32.679 31.700 0.004 0.000 0.913 17 I N 3.919 124.499 120.570 0.017 0.000 2.752 17 I HA -0.236 4.107 4.170 0.038 -0.150 0.289 17 I C -0.119 176.006 176.117 0.015 0.000 1.197 17 I CA 1.500 62.814 61.300 0.022 0.000 1.432 17 I CB 0.733 38.741 38.000 0.014 0.000 1.359 17 I HN -0.373 7.844 8.210 0.013 0.000 0.571 18 S N 6.514 122.230 115.700 0.027 0.000 2.669 18 S HA 0.226 4.691 4.470 -0.007 0.000 0.270 18 S C -0.264 174.306 174.600 -0.050 0.000 1.225 18 S CA -1.262 56.940 58.200 0.003 0.000 0.991 18 S CB 2.373 65.595 63.200 0.036 0.000 0.987 18 S HN 0.279 8.501 8.310 0.051 0.118 0.552 19 E N 3.080 123.166 120.200 -0.191 0.000 2.045 19 E HA -0.101 4.134 4.350 -0.193 0.000 0.190 19 E C -0.180 176.303 176.600 -0.196 0.000 0.968 19 E CA 1.801 57.990 56.400 -0.352 0.000 0.813 19 E CB 0.587 29.805 29.700 -0.804 0.000 0.780 19 E HN 0.655 8.889 8.360 -0.210 0.000 0.455 20 H N -0.924 118.200 119.070 0.091 0.000 2.741 20 H HA 0.222 4.860 4.556 0.136 0.000 0.261 20 H C 0.452 175.874 175.328 0.156 0.000 1.365 20 H CA -2.649 53.467 56.048 0.113 0.000 1.266 20 H CB -1.653 28.148 29.762 0.066 0.000 1.485 20 H HN -0.230 7.959 8.280 -0.153 0.000 0.529 21 F N 6.276 126.330 119.950 0.174 0.000 2.082 21 F HA -0.466 4.256 4.527 0.325 0.000 0.298 21 F C 1.258 177.232 175.800 0.290 0.000 1.091 21 F CA 4.253 62.403 58.000 0.250 0.000 1.230 21 F CB 0.243 39.343 39.000 0.166 0.000 0.983 21 F HN -0.604 7.928 8.300 0.386 0.000 0.485 22 G N -4.452 104.549 108.800 0.336 0.000 2.535 22 G HA2 -0.332 3.778 3.960 0.249 0.000 0.218 22 G HA3 -0.332 3.774 3.960 0.243 0.000 0.218 22 G C -0.359 174.559 174.900 0.031 0.000 1.122 22 G CA 0.824 46.049 45.100 0.209 0.000 0.769 22 G HN 0.196 8.749 8.290 0.452 0.008 0.549 23 R N -3.745 116.748 120.500 -0.011 0.000 2.648 23 R HA 0.441 4.805 4.340 -0.150 -0.114 0.341 23 R C -1.735 174.490 176.300 -0.124 0.000 1.154 23 R CA -2.001 54.047 56.100 -0.087 0.000 1.228 23 R CB -0.480 29.790 30.300 -0.049 0.000 1.311 23 R HN -0.300 7.823 8.270 0.055 0.180 0.659 24 A N 2.030 124.698 122.820 -0.254 0.000 2.401 24 A HA 0.315 4.564 4.320 -0.119 0.000 0.259 24 A C -1.343 175.963 177.584 -0.464 0.000 1.103 24 A CA -2.452 49.408 52.037 -0.294 0.000 0.789 24 A CB 0.763 19.561 19.000 -0.338 0.000 1.035 24 A HN -0.489 7.436 8.150 -0.374 0.000 0.491 25 P HA -0.070 4.008 4.420 -0.570 0.000 0.221 25 P C -1.238 175.503 177.300 -0.932 0.000 1.150 25 P CA 1.368 64.114 63.100 -0.590 0.000 0.800 25 P CB 0.545 31.972 31.700 -0.456 0.000 0.787 26 Y N -5.288 114.826 120.300 -0.309 0.000 2.597 26 Y HA 0.227 4.802 4.550 -0.232 -0.164 0.340 26 Y C -1.755 174.026 175.900 -0.199 0.000 1.097 26 Y CA -0.882 57.085 58.100 -0.221 0.000 1.037 26 Y CB 4.289 42.706 38.460 -0.072 0.000 1.305 26 Y HN -0.879 7.264 8.280 -0.185 0.027 0.463 27 F N 0.062 120.092 119.950 0.133 0.000 2.513 27 F HA 0.378 5.008 4.527 -0.064 -0.141 0.358 27 F C -0.799 175.023 175.800 0.037 0.000 1.118 27 F CA -2.645 55.353 58.000 -0.003 0.000 1.037 27 F CB 1.809 40.770 39.000 -0.064 0.000 1.276 27 F HN 0.739 9.233 8.300 0.325 0.000 0.446 28 A N 4.771 127.709 122.820 0.198 0.000 2.990 28 A HA 0.063 4.605 4.320 0.170 -0.120 0.282 28 A C -1.225 176.431 177.584 0.120 0.000 1.688 28 A CA -0.929 51.194 52.037 0.143 0.000 1.391 28 A CB -0.914 18.142 19.000 0.094 0.000 1.112 28 A HN 0.734 9.000 8.150 0.193 0.000 0.588 29 F N 4.787 124.804 119.950 0.112 0.000 2.512 29 F HA 0.015 4.766 4.527 0.015 -0.215 0.350 29 F C -0.423 175.394 175.800 0.028 0.000 1.212 29 F CA -0.751 57.274 58.000 0.043 0.000 1.099 29 F CB -0.499 38.514 39.000 0.022 0.000 1.238 29 F HN 0.226 8.711 8.300 0.339 0.018 0.600 30 V N 5.133 125.178 119.914 0.219 0.000 3.083 30 V HA -0.026 4.160 4.120 0.110 0.000 0.306 30 V C -0.316 175.834 176.094 0.094 0.000 1.077 30 V CA 0.366 62.740 62.300 0.123 0.000 1.073 30 V CB 1.003 32.873 31.823 0.079 0.000 1.081 30 V HN 0.776 9.091 8.190 0.208 0.000 0.474 31 K N 0.058 120.490 120.400 0.053 0.000 2.380 31 K HA 0.805 5.257 4.320 0.012 -0.124 0.243 31 K C -1.573 175.046 176.600 0.033 0.000 1.071 31 K CA -1.928 54.374 56.287 0.025 0.000 0.942 31 K CB 3.258 35.763 32.500 0.008 0.000 1.324 31 K HN 0.082 8.364 8.250 0.053 0.000 0.517 32 V N -1.422 118.509 119.914 0.028 0.000 3.048 32 V HA 0.383 4.716 4.120 0.042 -0.188 0.303 32 V C -2.114 173.996 176.094 0.026 0.000 1.214 32 V CA -2.906 59.419 62.300 0.040 0.000 0.984 32 V CB 3.854 35.719 31.823 0.070 0.000 1.054 32 V HN -0.306 7.892 8.190 0.014 0.000 0.430 33 K N 8.542 128.957 120.400 0.025 0.000 2.483 33 K HA 0.359 4.687 4.320 0.013 0.000 0.256 33 K C -0.892 175.720 176.600 0.019 0.000 0.961 33 K CA -1.318 54.979 56.287 0.017 0.000 0.873 33 K CB 1.648 34.156 32.500 0.013 0.000 1.107 33 K HN 0.616 8.778 8.250 0.030 0.106 0.432 34 N N 7.357 126.068 118.700 0.017 0.000 3.070 34 N HA -0.498 4.251 4.740 0.014 0.000 0.180 34 N C -0.383 175.140 175.510 0.022 0.000 0.295 34 N CA 2.843 55.903 53.050 0.016 0.000 1.944 34 N CB -1.056 37.437 38.487 0.010 0.000 1.313 34 N HN 0.517 8.906 8.380 0.015 0.000 0.398 35 N N 0.410 119.123 118.700 0.021 0.000 2.167 35 N HA 0.189 4.948 4.740 0.031 0.000 0.234 35 N C -1.833 173.695 175.510 0.030 0.000 1.312 35 N CA -0.198 52.866 53.050 0.023 0.000 0.861 35 N CB 1.650 40.141 38.487 0.006 0.000 1.217 35 N HN -0.302 8.089 8.380 0.017 0.000 0.504 36 A N -0.871 121.968 122.820 0.031 0.000 2.423 36 A HA 0.599 4.939 4.320 0.034 0.000 0.304 36 A C -0.795 176.811 177.584 0.038 0.000 1.104 36 A CA -1.748 50.308 52.037 0.032 0.000 0.757 36 A CB 2.488 21.501 19.000 0.022 0.000 1.313 36 A HN -0.080 8.087 8.150 0.029 0.000 0.423 37 I N 1.244 121.838 120.570 0.039 0.000 2.315 37 I HA -0.453 3.877 4.170 0.051 -0.130 0.251 37 I C 1.762 177.899 176.117 0.034 0.000 1.125 37 I CA 2.748 64.073 61.300 0.041 0.000 1.392 37 I CB -0.056 37.967 38.000 0.039 0.000 1.065 37 I HN 0.543 8.775 8.210 0.037 0.000 0.424 38 A N -3.235 119.601 122.820 0.027 0.000 1.696 38 A HA -0.448 3.883 4.320 0.018 0.000 0.226 38 A C -0.017 177.579 177.584 0.021 0.000 0.363 38 A CA 1.997 54.046 52.037 0.021 0.000 1.098 38 A CB -1.074 17.936 19.000 0.017 0.000 1.457 38 A HN 0.037 8.140 8.150 0.026 0.063 0.714 39 D N -5.332 115.083 120.400 0.026 0.000 2.694 39 D HA 0.228 4.884 4.640 0.027 0.000 0.260 39 D C -2.615 173.710 176.300 0.041 0.000 1.250 39 D CA -0.321 53.696 54.000 0.029 0.000 0.763 39 D CB 2.730 43.543 40.800 0.022 0.000 1.311 39 D HN -0.152 8.148 8.370 0.030 0.088 0.420 40 I N 0.440 121.039 120.570 0.049 0.000 2.686 40 I HA 0.174 4.392 4.170 0.080 0.000 0.295 40 I C -1.260 174.907 176.117 0.082 0.000 1.114 40 I CA -1.164 60.177 61.300 0.067 0.000 1.038 40 I CB 3.255 41.288 38.000 0.054 0.000 1.238 40 I HN 0.083 8.319 8.210 0.043 0.000 0.420 41 S N 6.681 122.455 115.700 0.123 0.000 2.395 41 S HA 0.283 4.828 4.470 0.125 0.000 0.207 41 S C -1.933 172.785 174.600 0.196 0.000 1.454 41 S CA -1.076 57.217 58.200 0.154 0.000 1.211 41 S CB 0.826 64.129 63.200 0.172 0.000 1.093 41 S HN 0.549 8.948 8.310 0.149 0.000 0.472 42 V N 6.529 126.531 119.914 0.147 0.000 2.313 42 V HA 0.100 4.532 4.120 0.201 -0.193 0.252 42 V C -0.232 175.974 176.094 0.187 0.000 1.112 42 V CA -0.814 61.578 62.300 0.153 0.000 0.984 42 V CB -1.495 30.365 31.823 0.063 0.000 1.157 42 V HN 0.117 8.372 8.190 0.108 0.000 0.493 43 E N 7.623 127.991 120.200 0.279 0.000 2.248 43 E HA 0.212 4.704 4.350 0.236 0.000 0.272 43 E C -0.813 175.979 176.600 0.320 0.000 1.008 43 E CA -1.589 54.991 56.400 0.299 0.000 0.856 43 E CB 2.048 31.982 29.700 0.390 0.000 1.120 43 E HN -0.269 8.288 8.360 0.329 0.000 0.397 44 E N 1.083 121.427 120.200 0.239 0.000 2.436 44 E HA -0.294 4.085 4.350 0.049 0.000 0.262 44 E C -0.112 176.402 176.600 -0.144 0.000 1.063 44 E CA 1.448 57.873 56.400 0.042 0.000 0.944 44 E CB 0.433 30.111 29.700 -0.035 0.000 0.950 44 E HN 0.186 8.666 8.360 0.200 0.000 0.444 45 N N 2.326 120.787 118.700 -0.398 0.000 2.497 45 N HA 0.156 4.627 4.740 -0.449 0.000 0.271 45 N C -0.433 174.801 175.510 -0.460 0.000 1.142 45 N CA -1.761 50.986 53.050 -0.505 0.000 0.965 45 N CB 0.946 39.031 38.487 -0.670 0.000 1.077 45 N HN -0.223 7.828 8.380 -0.548 0.000 0.462 46 P HA -0.025 4.205 4.420 -0.316 0.000 0.237 46 P C -0.825 176.332 177.300 -0.239 0.000 1.178 46 P CA 0.770 63.636 63.100 -0.389 0.000 0.766 46 P CB 0.434 31.852 31.700 -0.470 0.000 0.876 47 L N -3.543 117.539 121.223 -0.236 0.000 3.313 47 L HA 0.340 4.629 4.340 -0.086 0.000 0.339 47 L C 0.047 176.814 176.870 -0.171 0.000 1.309 47 L CA -0.907 53.853 54.840 -0.133 0.000 0.867 47 L CB 0.515 42.542 42.059 -0.052 0.000 1.316 47 L HN -0.399 7.851 8.230 -0.314 -0.209 0.604 48 A N 0.499 123.170 122.820 -0.248 0.000 1.933 48 A HA -0.156 4.076 4.320 -0.360 -0.128 0.218 48 A C -0.654 176.821 177.584 -0.182 0.000 1.175 48 A CA 2.372 54.237 52.037 -0.287 0.000 0.628 48 A CB 0.655 19.449 19.000 -0.344 0.000 0.814 48 A HN -0.169 7.824 8.150 -0.262 0.000 0.444 49 Q N -5.167 114.552 119.800 -0.134 0.000 3.796 49 Q HA 0.012 4.310 4.340 -0.070 0.000 0.203 49 Q C -1.615 174.343 176.000 -0.070 0.000 0.746 49 Q CA 0.067 55.816 55.803 -0.090 0.000 0.887 49 Q CB -1.134 27.547 28.738 -0.095 0.000 1.565 49 Q HN -0.302 7.854 8.270 -0.140 0.031 0.394 50 D N -0.943 119.430 120.400 -0.045 0.000 2.954 50 D HA 0.090 4.694 4.640 -0.059 0.000 0.137 50 D C -0.158 176.148 176.300 0.010 0.000 1.293 50 D CA 0.871 54.847 54.000 -0.039 0.000 1.560 50 D CB 0.676 41.443 40.800 -0.054 0.000 1.654 50 D HN -0.197 8.156 8.370 -0.029 0.000 0.193 51 H N 0.887 119.935 119.070 -0.037 0.000 2.421 51 H HA -0.081 4.451 4.556 -0.041 0.000 0.298 51 H C -0.088 175.251 175.328 0.018 0.000 1.087 51 H CA 0.952 56.985 56.048 -0.025 0.000 1.330 51 H CB 0.704 30.451 29.762 -0.026 0.000 1.388 51 H HN 0.214 8.564 8.280 0.115 0.000 0.526 52 V N -2.117 117.915 119.914 0.197 0.000 5.702 52 V HA -0.374 3.821 4.120 0.125 0.000 0.268 52 V C -1.251 175.023 176.094 0.300 0.000 0.689 52 V CA 0.664 63.068 62.300 0.174 0.000 0.965 52 V CB -1.256 30.638 31.823 0.118 0.000 1.107 52 V HN -0.011 8.235 8.190 0.147 0.032 0.434 53 H N 6.376 125.462 119.070 0.027 0.000 2.928 53 H HA 0.126 4.690 4.556 0.012 0.000 0.285 53 H C 0.720 176.065 175.328 0.029 0.000 1.438 53 H CA -0.678 55.368 56.048 -0.004 0.000 1.176 53 H CB 2.104 31.805 29.762 -0.102 0.000 1.864 53 H HN -0.485 7.905 8.280 0.182 0.000 0.567 54 G N -1.521 107.262 108.800 -0.028 0.000 3.135 54 G HA2 -0.075 3.918 3.960 0.055 0.000 0.208 54 G HA3 -0.075 3.894 3.960 0.016 0.000 0.208 54 G C -0.475 174.495 174.900 0.116 0.000 1.212 54 G CA 0.657 45.781 45.100 0.040 0.000 0.928 54 G HN 0.268 8.426 8.290 -0.219 0.000 0.500 55 A N -0.228 122.671 122.820 0.131 0.000 2.115 55 A HA 0.160 4.568 4.320 0.147 0.000 0.211 55 A C 1.309 179.015 177.584 0.203 0.000 1.169 55 A CA 0.693 52.816 52.037 0.142 0.000 0.787 55 A CB -0.204 18.843 19.000 0.079 0.000 0.858 55 A HN -0.370 7.729 8.150 0.131 0.129 0.474 56 V N 1.466 121.503 119.914 0.206 0.000 2.252 56 V HA -0.295 3.989 4.120 0.275 0.000 0.249 56 V C -0.856 175.495 176.094 0.429 0.000 1.056 56 V CA 5.764 68.238 62.300 0.290 0.000 1.022 56 V CB -1.862 30.093 31.823 0.220 0.000 0.641 56 V HN -0.630 7.661 8.190 0.168 0.000 0.445 57 P HA -0.061 4.604 4.420 0.408 0.000 0.220 57 P C 1.388 178.843 177.300 0.259 0.000 1.152 57 P CA 2.961 66.266 63.100 0.343 0.000 0.812 57 P CB -0.591 31.277 31.700 0.281 0.000 0.792 58 N N -1.577 117.264 118.700 0.234 0.000 2.149 58 N HA -0.343 4.487 4.740 0.150 0.000 0.188 58 N C 1.668 177.316 175.510 0.230 0.000 1.019 58 N CA 3.238 56.404 53.050 0.192 0.000 0.857 58 N CB 0.075 38.660 38.487 0.162 0.000 0.997 58 N HN -0.756 7.687 8.380 0.228 0.074 0.426 59 F N 0.114 120.154 119.950 0.151 0.000 2.010 59 F HA -0.320 4.285 4.527 0.131 0.000 0.296 59 F C 1.778 177.698 175.800 0.200 0.000 1.146 59 F CA 3.029 61.128 58.000 0.166 0.000 1.181 59 F CB 0.239 39.350 39.000 0.185 0.000 0.965 59 F HN -0.251 8.308 8.300 0.443 0.006 0.480 60 V N -3.582 116.256 119.914 -0.126 0.000 2.720 60 V HA -0.469 3.360 4.120 -0.486 0.000 0.256 60 V C 1.565 177.641 176.094 -0.030 0.000 1.082 60 V CA 3.050 65.257 62.300 -0.155 0.000 1.101 60 V CB -1.358 30.521 31.823 0.092 0.000 0.693 60 V HN -0.669 7.686 8.190 0.275 0.000 0.479 61 K N -2.882 117.530 120.400 0.020 0.000 2.439 61 K HA -0.187 4.137 4.320 0.006 0.000 0.197 61 K C 1.137 177.718 176.600 -0.032 0.000 1.041 61 K CA 2.069 58.364 56.287 0.013 0.000 0.970 61 K CB -0.156 32.378 32.500 0.057 0.000 0.773 61 K HN -0.119 8.151 8.250 0.077 0.026 0.479 62 E N -2.093 118.071 120.200 -0.060 0.000 2.400 62 E HA -0.082 4.243 4.350 -0.042 0.000 0.195 62 E C 1.356 177.869 176.600 -0.144 0.000 1.012 62 E CA 1.585 57.946 56.400 -0.065 0.000 0.875 62 E CB 0.214 29.913 29.700 -0.000 0.000 0.859 62 E HN -0.100 8.051 8.360 -0.077 0.163 0.498 63 K N 0.020 120.266 120.400 -0.257 0.000 2.968 63 K HA -0.054 4.108 4.320 -0.264 0.000 0.249 63 K C -0.062 176.260 176.600 -0.464 0.000 1.062 63 K CA -1.397 54.672 56.287 -0.365 0.000 1.215 63 K CB -2.522 29.707 32.500 -0.452 0.000 1.097 63 K HN -0.745 7.170 8.250 -0.264 0.177 0.462 64 G N -1.267 107.360 108.800 -0.288 0.000 2.212 64 G HA2 -0.460 3.406 3.960 -0.158 0.000 0.267 64 G HA3 -0.460 3.369 3.960 -0.218 0.000 0.267 64 G C -0.598 174.133 174.900 -0.281 0.000 1.002 64 G CA 0.912 45.870 45.100 -0.236 0.000 0.729 64 G HN -0.188 7.838 8.290 -0.204 0.142 0.517 65 A N -2.449 120.155 122.820 -0.360 0.000 2.267 65 A HA -0.008 4.034 4.320 -0.462 0.000 0.271 65 A C -1.329 176.169 177.584 -0.143 0.000 1.131 65 A CA -0.222 51.591 52.037 -0.374 0.000 0.818 65 A CB 1.414 20.138 19.000 -0.460 0.000 1.118 65 A HN -0.666 7.211 8.150 -0.372 0.050 0.501 66 E N -2.985 117.167 120.200 -0.079 0.000 3.293 66 E HA 0.058 4.390 4.350 -0.029 0.000 0.218 66 E C -1.411 175.166 176.600 -0.037 0.000 1.112 66 E CA 0.402 56.777 56.400 -0.042 0.000 1.642 66 E CB 3.258 32.932 29.700 -0.044 0.000 1.630 66 E HN -0.108 8.219 8.360 -0.056 0.000 0.820 67 L N -1.108 120.088 121.223 -0.046 0.000 2.322 67 L HA 0.616 5.037 4.340 -0.129 -0.158 0.269 67 L C -1.892 174.942 176.870 -0.061 0.000 1.012 67 L CA -1.368 53.407 54.840 -0.108 0.000 0.815 67 L CB 3.749 45.672 42.059 -0.226 0.000 1.295 67 L HN 0.172 8.385 8.230 -0.028 0.000 0.438 68 V N 2.382 122.207 119.914 -0.148 0.000 2.760 68 V HA 0.337 4.591 4.120 -0.133 -0.215 0.309 68 V C -1.788 174.188 176.094 -0.197 0.000 1.077 68 V CA -0.556 61.641 62.300 -0.172 0.000 0.910 68 V CB 3.699 35.375 31.823 -0.245 0.000 1.008 68 V HN 0.537 8.608 8.190 -0.198 0.000 0.424 69 I N 5.622 126.096 120.570 -0.160 0.000 2.468 69 I HA 0.697 5.014 4.170 -0.135 -0.229 0.284 69 I C -1.596 174.480 176.117 -0.069 0.000 1.038 69 I CA -1.080 60.145 61.300 -0.125 0.000 1.083 69 I CB 1.947 39.871 38.000 -0.127 0.000 1.223 69 I HN 0.946 8.966 8.210 -0.139 0.107 0.443 70 V N 1.631 121.506 119.914 -0.064 0.000 3.078 70 V HA 0.553 4.693 4.120 0.034 0.000 0.311 70 V C -1.847 174.232 176.094 -0.024 0.000 1.138 70 V CA -3.007 59.283 62.300 -0.017 0.000 1.007 70 V CB 3.681 35.480 31.823 -0.041 0.000 1.045 70 V HN 0.563 8.698 8.190 -0.092 0.000 0.432 71 R N 3.170 123.666 120.500 -0.007 0.000 2.056 71 R HA 0.073 4.393 4.340 -0.034 0.000 0.215 71 R C 1.344 177.620 176.300 -0.040 0.000 1.205 71 R CA 2.504 58.585 56.100 -0.031 0.000 1.020 71 R CB 0.867 31.142 30.300 -0.041 0.000 0.911 71 R HN 0.589 8.873 8.270 0.024 0.000 0.451 72 G N -2.585 106.193 108.800 -0.037 0.000 2.570 72 G HA2 0.009 3.954 3.960 -0.026 0.000 0.209 72 G HA3 0.009 4.072 3.960 -0.035 -0.123 0.209 72 G C -0.026 174.888 174.900 0.023 0.000 1.168 72 G CA -0.436 44.653 45.100 -0.019 0.000 0.831 72 G HN -0.448 7.721 8.290 -0.042 0.096 0.564 73 I N -1.712 118.904 120.570 0.077 0.000 5.504 73 I HA -0.526 3.776 4.170 0.219 0.000 0.128 73 I C -1.093 175.090 176.117 0.110 0.000 1.242 73 I CA 1.394 62.761 61.300 0.111 0.000 2.596 73 I CB 0.369 38.372 38.000 0.004 0.000 2.176 73 I HN -0.758 7.509 8.210 0.096 0.000 0.313 74 G N -1.313 107.548 108.800 0.102 0.000 2.523 74 G HA2 -0.030 3.982 3.960 0.086 0.000 0.291 74 G HA3 -0.030 3.998 3.960 0.114 0.000 0.291 74 G C -1.479 173.480 174.900 0.098 0.000 1.450 74 G CA -0.352 44.808 45.100 0.101 0.000 0.790 74 G HN -0.282 8.055 8.290 0.079 0.000 0.496 75 R N -0.094 120.464 120.500 0.097 0.000 2.120 75 R HA -0.205 4.213 4.340 0.131 0.000 0.234 75 R C 1.827 178.171 176.300 0.073 0.000 1.123 75 R CA 1.952 58.112 56.100 0.099 0.000 0.975 75 R CB -0.022 30.331 30.300 0.089 0.000 0.866 75 R HN 0.240 8.564 8.270 0.091 0.000 0.446 76 R N -1.757 118.785 120.500 0.070 0.000 2.096 76 R HA -0.283 4.083 4.340 0.043 0.000 0.235 76 R C 1.247 177.601 176.300 0.090 0.000 1.127 76 R CA 2.346 58.486 56.100 0.066 0.000 0.968 76 R CB -0.861 29.476 30.300 0.062 0.000 0.861 76 R HN 0.202 8.517 8.270 0.075 0.000 0.440 77 A N -2.409 120.479 122.820 0.113 0.000 1.897 77 A HA -0.103 4.298 4.320 0.135 0.000 0.215 77 A C 2.388 179.969 177.584 -0.006 0.000 1.181 77 A CA 2.133 54.209 52.037 0.066 0.000 0.620 77 A CB -0.208 18.812 19.000 0.035 0.000 0.821 77 A HN -0.619 7.587 8.150 0.122 0.017 0.443 78 I N 0.608 121.210 120.570 0.052 0.000 2.194 78 I HA -0.563 3.813 4.170 0.344 0.000 0.246 78 I C 1.287 177.369 176.117 -0.057 0.000 1.093 78 I CA 2.498 63.891 61.300 0.154 0.000 1.355 78 I CB -0.581 37.547 38.000 0.213 0.000 1.046 78 I HN -0.370 7.877 8.210 0.063 0.000 0.413 79 A N -2.492 120.291 122.820 -0.060 0.000 2.178 79 A HA -0.214 3.973 4.320 -0.221 0.000 0.218 79 A C 0.528 178.063 177.584 -0.081 0.000 1.157 79 A CA 2.223 54.193 52.037 -0.112 0.000 0.689 79 A CB -0.881 18.099 19.000 -0.033 0.000 0.787 79 A HN -0.162 7.915 8.150 0.003 0.074 0.465 80 A N -2.022 120.791 122.820 -0.012 0.000 1.850 80 A HA -0.034 4.315 4.320 0.049 0.000 0.212 80 A C 1.872 179.487 177.584 0.053 0.000 1.208 80 A CA 1.831 53.893 52.037 0.042 0.000 0.609 80 A CB 0.087 19.139 19.000 0.086 0.000 0.860 80 A HN -0.269 7.683 8.150 0.005 0.201 0.448 81 F N 1.149 121.077 119.950 -0.037 0.000 2.048 81 F HA -0.480 4.024 4.527 -0.039 0.000 0.296 81 F C 1.560 177.354 175.800 -0.009 0.000 1.109 81 F CA 2.031 60.008 58.000 -0.038 0.000 1.214 81 F CB -1.149 37.812 39.000 -0.065 0.000 0.963 81 F HN -0.697 7.696 8.300 0.156 0.000 0.491 82 E N -1.725 118.062 120.200 -0.689 0.000 2.472 82 E HA -0.259 3.505 4.350 -0.977 0.000 0.200 82 E C 1.507 177.952 176.600 -0.259 0.000 1.046 82 E CA 1.788 57.712 56.400 -0.795 0.000 0.871 82 E CB -0.519 28.701 29.700 -0.800 0.000 0.806 82 E HN 0.123 8.010 8.360 -0.788 0.000 0.533 83 A N -0.543 122.210 122.820 -0.112 0.000 1.968 83 A HA -0.178 4.127 4.320 -0.025 0.000 0.217 83 A C 0.786 178.378 177.584 0.014 0.000 1.169 83 A CA 2.205 54.230 52.037 -0.020 0.000 0.638 83 A CB 0.585 19.601 19.000 0.028 0.000 0.812 83 A HN 0.044 7.952 8.150 -0.086 0.190 0.446 84 M N -7.910 111.718 119.600 0.046 0.000 2.410 84 M HA 0.255 4.763 4.480 0.048 0.000 0.376 84 M C 0.422 176.791 176.300 0.114 0.000 1.051 84 M CA -0.774 54.566 55.300 0.067 0.000 0.949 84 M CB 1.215 33.848 32.600 0.055 0.000 1.577 84 M HN -0.320 7.851 8.290 0.057 0.153 0.560 85 G N 0.596 109.507 108.800 0.184 0.000 2.258 85 G HA2 -0.419 3.808 3.960 0.446 0.000 0.274 85 G HA3 -0.419 3.645 3.960 0.174 0.000 0.274 85 G C -0.613 174.449 174.900 0.270 0.000 1.021 85 G CA 0.838 46.109 45.100 0.285 0.000 0.798 85 G HN -0.207 8.160 8.290 0.128 0.000 0.507 86 V N 1.446 121.554 119.914 0.323 0.000 2.397 86 V HA -0.235 3.999 4.120 0.041 -0.090 0.262 86 V C 0.360 176.384 176.094 -0.116 0.000 1.047 86 V CA 0.768 63.131 62.300 0.105 0.000 1.003 86 V CB 0.404 32.293 31.823 0.109 0.000 1.037 86 V HN -0.409 7.938 8.190 0.465 0.122 0.480 87 K N 8.673 128.946 120.400 -0.211 0.000 2.524 87 K HA -0.206 3.770 4.320 -0.573 0.000 0.279 87 K C -1.467 174.883 176.600 -0.417 0.000 0.993 87 K CA 0.644 56.707 56.287 -0.373 0.000 1.030 87 K CB 0.543 32.931 32.500 -0.188 0.000 0.891 87 K HN -0.079 8.106 8.250 -0.109 0.000 0.488 88 V N 5.833 125.418 119.914 -0.548 0.000 2.305 88 V HA 0.124 4.205 4.120 -0.316 -0.151 0.275 88 V C -0.756 175.172 176.094 -0.277 0.000 1.020 88 V CA -1.468 60.595 62.300 -0.395 0.000 0.811 88 V CB -0.446 31.132 31.823 -0.408 0.000 1.031 88 V HN 0.220 7.980 8.190 -0.717 0.000 0.439 89 I N 8.191 128.641 120.570 -0.202 0.000 2.474 89 I HA 0.035 4.135 4.170 -0.115 0.000 0.287 89 I C -1.473 174.572 176.117 -0.120 0.000 1.048 89 I CA 0.562 61.786 61.300 -0.127 0.000 1.383 89 I CB 0.863 38.821 38.000 -0.070 0.000 1.412 89 I HN 0.932 9.015 8.210 -0.211 0.000 0.531 90 K N 4.562 124.902 120.400 -0.099 0.000 2.385 90 K HA 0.891 5.377 4.320 -0.091 -0.220 0.248 90 K C -0.143 176.420 176.600 -0.062 0.000 0.955 90 K CA -1.812 54.418 56.287 -0.095 0.000 0.816 90 K CB 3.087 35.507 32.500 -0.134 0.000 1.250 90 K HN -0.197 8.002 8.250 -0.085 0.000 0.434 91 G N 0.241 109.011 108.800 -0.051 0.000 2.148 91 G HA2 -0.358 3.580 3.960 -0.037 0.000 0.203 91 G HA3 -0.358 3.582 3.960 -0.033 0.000 0.203 91 G C -0.714 174.173 174.900 -0.021 0.000 0.993 91 G CA -0.228 44.851 45.100 -0.035 0.000 0.661 91 G HN 0.296 8.554 8.290 -0.054 0.000 0.518 92 A N 0.501 123.310 122.820 -0.019 0.000 2.366 92 A HA 0.085 4.405 4.320 -0.000 0.000 0.249 92 A C -2.164 175.416 177.584 -0.008 0.000 1.084 92 A CA 0.217 52.250 52.037 -0.007 0.000 0.794 92 A CB 1.059 20.056 19.000 -0.005 0.000 1.034 92 A HN -0.799 7.335 8.150 -0.026 0.000 0.491 93 S N -0.906 114.792 115.700 -0.002 0.000 2.562 93 S HA 0.161 4.627 4.470 -0.006 0.000 0.274 93 S C -0.538 174.063 174.600 0.002 0.000 1.160 93 S CA -0.270 57.928 58.200 -0.003 0.000 0.933 93 S CB 2.028 65.224 63.200 -0.006 0.000 1.100 93 S HN 0.157 8.469 8.310 0.003 0.000 0.468 94 G N 3.746 112.547 108.800 0.003 0.000 2.204 94 G HA2 -0.178 3.784 3.960 0.004 0.000 0.153 94 G HA3 -0.178 3.944 3.960 0.007 -0.158 0.153 94 G C -2.037 172.868 174.900 0.007 0.000 1.295 94 G CA -0.267 44.837 45.100 0.006 0.000 1.257 94 G HN 0.116 8.407 8.290 0.001 0.000 0.495 95 T N -1.705 112.855 114.554 0.010 0.000 2.906 95 T HA 0.603 5.123 4.350 0.010 -0.164 0.295 95 T C 0.705 175.414 174.700 0.016 0.000 1.075 95 T CA -2.533 59.573 62.100 0.011 0.000 1.005 95 T CB 3.834 72.707 68.868 0.007 0.000 1.136 95 T HN -0.456 7.791 8.240 0.012 0.000 0.498 96 V N 2.493 122.418 119.914 0.017 0.000 2.295 96 V HA -0.429 3.704 4.120 0.023 0.000 0.246 96 V C 1.355 177.465 176.094 0.027 0.000 1.049 96 V CA 4.736 67.049 62.300 0.023 0.000 1.024 96 V CB -0.272 31.566 31.823 0.026 0.000 0.648 96 V HN 0.050 8.248 8.190 0.013 0.000 0.447 97 E N -3.557 116.657 120.200 0.024 0.000 2.409 97 E HA -0.257 4.112 4.350 0.032 0.000 0.198 97 E C 1.080 177.697 176.600 0.029 0.000 1.024 97 E CA 2.359 58.775 56.400 0.027 0.000 0.861 97 E CB -0.756 28.956 29.700 0.020 0.000 0.788 97 E HN -0.495 7.876 8.360 0.019 0.000 0.521 98 E N -0.660 119.556 120.200 0.027 0.000 2.206 98 E HA -0.009 4.358 4.350 0.029 0.000 0.195 98 E C 1.686 178.308 176.600 0.038 0.000 0.935 98 E CA 1.391 57.808 56.400 0.028 0.000 0.875 98 E CB 1.779 31.491 29.700 0.020 0.000 0.841 98 E HN -0.595 7.589 8.360 0.024 0.191 0.477 99 V N 1.535 121.470 119.914 0.035 0.000 2.278 99 V HA -0.493 3.652 4.120 0.042 0.000 0.251 99 V C 1.904 178.042 176.094 0.074 0.000 1.062 99 V CA 4.884 67.209 62.300 0.041 0.000 1.038 99 V CB -0.599 31.237 31.823 0.022 0.000 0.646 99 V HN 0.552 8.758 8.190 0.027 0.000 0.447 100 V N -1.265 118.690 119.914 0.069 0.000 2.407 100 V HA -0.442 3.756 4.120 0.130 0.000 0.248 100 V C 1.843 178.024 176.094 0.144 0.000 1.055 100 V CA 4.689 67.055 62.300 0.110 0.000 1.049 100 V CB -1.062 30.806 31.823 0.076 0.000 0.662 100 V HN -0.173 8.042 8.190 0.050 0.005 0.455 101 N N -0.431 118.321 118.700 0.087 0.000 2.058 101 N HA -0.387 4.389 4.740 0.061 0.000 0.191 101 N C 2.055 177.604 175.510 0.065 0.000 1.037 101 N CA 3.705 56.794 53.050 0.064 0.000 0.848 101 N CB -0.051 38.459 38.487 0.038 0.000 1.021 101 N HN -0.792 7.513 8.380 0.067 0.116 0.422 102 Q N -0.980 118.863 119.800 0.071 0.000 2.135 102 Q HA -0.421 3.937 4.340 0.031 0.000 0.204 102 Q C 2.173 178.221 176.000 0.080 0.000 0.981 102 Q CA 3.387 59.225 55.803 0.059 0.000 0.856 102 Q CB -0.024 28.746 28.738 0.054 0.000 0.902 102 Q HN 0.367 8.568 8.270 0.067 0.110 0.425 103 Y N 0.803 121.098 120.300 -0.009 0.000 2.153 103 Y HA -0.271 4.269 4.550 -0.016 0.000 0.289 103 Y C 2.567 178.461 175.900 -0.010 0.000 1.127 103 Y CA 3.006 61.099 58.100 -0.012 0.000 1.131 103 Y CB 0.043 38.496 38.460 -0.011 0.000 0.995 103 Y HN -0.298 8.115 8.280 0.244 0.013 0.505 104 L N -1.153 120.006 121.223 -0.107 0.000 2.131 104 L HA -0.372 3.719 4.340 -0.415 0.000 0.210 104 L C 1.650 178.424 176.870 -0.160 0.000 1.092 104 L CA 2.732 57.455 54.840 -0.195 0.000 0.759 104 L CB -0.169 41.884 42.059 -0.011 0.000 0.903 104 L HN 0.032 8.275 8.230 0.142 0.072 0.435 105 S N -2.689 112.957 115.700 -0.089 0.000 2.603 105 S HA -0.087 4.346 4.470 -0.061 0.000 0.229 105 S C 0.340 174.889 174.600 -0.085 0.000 0.972 105 S CA 1.218 59.378 58.200 -0.066 0.000 0.935 105 S CB 0.331 63.515 63.200 -0.026 0.000 0.769 105 S HN 0.265 8.426 8.310 -0.045 0.122 0.536 106 G N 0.444 109.159 108.800 -0.142 0.000 2.199 106 G HA2 -0.408 3.463 3.960 -0.213 0.000 0.254 106 G HA3 -0.408 3.486 3.960 -0.111 0.000 0.254 106 G C 0.497 175.350 174.900 -0.079 0.000 0.982 106 G CA 0.944 45.959 45.100 -0.140 0.000 0.632 106 G HN -0.046 7.910 8.290 -0.204 0.211 0.529 107 Q N -0.260 119.514 119.800 -0.044 0.000 2.049 107 Q HA -0.126 4.202 4.340 -0.020 0.000 0.198 107 Q C 0.912 176.914 176.000 0.003 0.000 0.971 107 Q CA 1.419 57.212 55.803 -0.016 0.000 0.833 107 Q CB 0.625 29.360 28.738 -0.005 0.000 0.896 107 Q HN -0.417 7.760 8.270 -0.045 0.066 0.434 108 L N -0.062 121.181 121.223 0.032 0.000 2.367 108 L HA -0.040 4.324 4.340 0.040 0.000 0.275 108 L C -0.609 176.311 176.870 0.083 0.000 1.129 108 L CA 0.516 55.397 54.840 0.069 0.000 0.839 108 L CB 0.501 42.639 42.059 0.133 0.000 1.133 108 L HN -0.732 7.515 8.230 0.028 0.000 0.453 109 K N 3.774 124.201 120.400 0.045 0.000 2.556 109 K HA 0.200 4.555 4.320 0.059 0.000 0.289 109 K C -2.041 174.553 176.600 -0.009 0.000 1.040 109 K CA 0.215 56.519 56.287 0.029 0.000 0.894 109 K CB 3.276 35.783 32.500 0.013 0.000 1.547 109 K HN 0.339 8.604 8.250 0.026 0.000 0.417 110 D N -2.652 117.734 120.400 -0.023 0.000 2.513 110 D HA 0.112 4.703 4.640 -0.082 0.000 0.222 110 D C -0.041 176.238 176.300 -0.034 0.000 1.210 110 D CA -0.187 53.778 54.000 -0.058 0.000 0.825 110 D CB 0.485 41.233 40.800 -0.087 0.000 1.037 110 D HN 0.198 8.562 8.370 -0.009 0.000 0.506 111 S N 0.832 116.526 115.700 -0.010 0.000 3.711 111 S HA -0.401 4.078 4.470 0.015 0.000 0.625 111 S C -0.842 173.788 174.600 0.050 0.000 2.458 111 S CA 1.835 60.045 58.200 0.015 0.000 4.059 111 S CB 0.203 63.406 63.200 0.005 0.000 0.257 111 S HN -0.086 8.148 8.310 -0.012 0.069 0.974 112 D N -0.059 120.398 120.400 0.095 0.000 2.616 112 D HA 0.201 4.911 4.640 0.116 0.000 0.238 112 D C -1.696 174.737 176.300 0.221 0.000 1.354 112 D CA 0.410 54.486 54.000 0.125 0.000 0.970 112 D CB 0.221 41.070 40.800 0.082 0.000 1.369 112 D HN 0.056 8.486 8.370 0.099 0.000 0.585 113 Y N 3.195 123.524 120.300 0.049 0.000 2.957 113 Y HA 0.120 4.700 4.550 0.051 0.000 0.274 113 Y C -0.496 175.458 175.900 0.090 0.000 1.065 113 Y CA 0.651 58.789 58.100 0.064 0.000 1.273 113 Y CB 1.474 39.973 38.460 0.065 0.000 1.358 113 Y HN 0.109 8.528 8.280 0.231 0.000 0.585 114 E N 1.048 121.283 120.200 0.059 0.000 2.869 114 E HA 0.063 4.413 4.350 0.001 0.000 0.207 114 E C -0.876 175.761 176.600 0.061 0.000 0.986 114 E CA -0.441 55.995 56.400 0.060 0.000 1.131 114 E CB 0.551 30.338 29.700 0.145 0.000 1.098 114 E HN 0.051 8.471 8.360 0.100 0.000 0.459 115 V N -0.344 119.561 119.914 -0.015 0.000 2.752 115 V HA -0.237 3.845 4.120 -0.064 0.000 0.306 115 V C -0.090 176.004 176.094 0.000 0.000 1.099 115 V CA 0.608 62.876 62.300 -0.053 0.000 1.240 115 V CB 0.259 32.016 31.823 -0.110 0.000 0.887 115 V HN -0.296 7.780 8.190 -0.075 0.069 0.499 116 H N 1.206 120.255 119.070 -0.035 0.000 2.502 116 H HA 0.350 4.859 4.556 -0.078 0.000 0.268 116 H C -0.952 174.353 175.328 -0.038 0.000 1.177 116 H CA -1.006 55.011 56.048 -0.051 0.000 0.961 116 H CB -0.334 29.400 29.762 -0.047 0.000 1.737 116 H HN 0.204 8.205 8.280 -0.464 0.000 0.569 117 D N -1.026 119.366 120.400 -0.013 0.000 2.469 117 D HA -0.074 4.578 4.640 0.019 0.000 0.240 117 D C -0.315 176.061 176.300 0.126 0.000 1.087 117 D CA 0.325 54.334 54.000 0.015 0.000 0.876 117 D CB 0.614 41.387 40.800 -0.044 0.000 1.160 117 D HN -0.041 8.249 8.370 -0.027 0.064 0.497 118 H N 0.130 119.211 119.070 0.018 0.000 2.961 118 H HA 0.158 4.805 4.556 0.151 0.000 0.371 118 H C -1.753 173.679 175.328 0.174 0.000 1.190 118 H CA 0.012 56.119 56.048 0.098 0.000 1.138 118 H CB 2.147 31.927 29.762 0.031 0.000 1.816 118 H HN -0.134 8.232 8.280 0.143 0.000 0.551 119 H N 0.694 119.429 119.070 -0.558 0.000 2.950 119 H HA 0.168 4.533 4.556 -0.318 0.000 0.272 119 H C -1.939 173.139 175.328 -0.416 0.000 1.495 119 H CA -1.180 54.630 56.048 -0.396 0.000 1.183 119 H CB 1.719 31.382 29.762 -0.165 0.000 1.867 119 H HN 0.239 8.169 8.280 -0.583 0.000 0.597 120 H N 1.177 120.121 119.070 -0.211 0.000 2.674 120 H HA 0.171 4.580 4.556 -0.244 0.000 0.235 120 H C -1.145 174.179 175.328 -0.006 0.000 1.330 120 H CA -0.192 55.758 56.048 -0.163 0.000 1.052 120 H CB 0.050 29.774 29.762 -0.063 0.000 1.954 120 H HN 0.071 8.417 8.280 0.111 0.000 0.566 121 H N -2.446 116.366 119.070 -0.429 0.000 2.825 121 H HA -0.226 4.079 4.556 -0.417 0.000 0.313 121 H C -0.400 174.922 175.328 -0.009 0.000 1.034 121 H CA 0.923 56.805 56.048 -0.278 0.000 1.098 121 H CB -0.528 29.120 29.762 -0.190 0.000 1.011 121 H HN 0.117 7.967 8.280 -0.717 0.000 0.784 122 E N 1.986 122.306 120.200 0.200 0.000 2.004 122 E HA -0.215 4.180 4.350 0.075 0.000 0.192 122 E C -0.512 176.126 176.600 0.062 0.000 0.987 122 E CA 1.622 58.061 56.400 0.066 0.000 0.822 122 E CB 0.723 30.380 29.700 -0.071 0.000 0.779 122 E HN 0.327 8.805 8.360 0.198 0.000 0.458 123 H N -1.337 117.671 119.070 -0.104 0.000 3.897 123 H HA -0.181 4.326 4.556 -0.081 0.000 0.298 123 H C -0.978 174.248 175.328 -0.169 0.000 0.767 123 H CA -0.113 55.868 56.048 -0.110 0.000 0.870 123 H CB -0.064 29.649 29.762 -0.082 0.000 1.357 123 H HN 0.107 8.349 8.280 -0.063 0.000 0.324 124 H N 0.000 118.954 119.070 -0.193 0.000 2.539 124 H HA 0.000 4.563 4.556 0.011 0.000 0.296 124 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 124 H CB 0.000 29.700 29.762 -0.104 0.000 1.292 124 H HN 0.000 8.104 8.280 -0.294 0.000 0.496