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 1nih_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.137 176.094 0.072 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 H N 0.843 119.887 119.070 -0.043 0.000 3.078 2 H HA 0.732 5.300 4.556 0.020 0.000 0.319 2 H C -2.173 173.128 175.328 -0.044 0.000 0.995 2 H CA -0.327 55.698 56.048 -0.040 0.000 1.417 2 H CB 1.328 31.072 29.762 -0.030 0.000 1.598 2 H HN 0.405 8.685 8.280 -0.000 0.000 0.515 3 L N 4.355 125.379 121.223 -0.331 0.000 2.346 3 L HA 0.260 4.613 4.340 0.021 0.000 0.276 3 L C 0.782 177.355 176.870 -0.495 0.000 1.006 3 L CA -0.746 53.898 54.840 -0.326 0.000 0.817 3 L CB 2.149 44.090 42.059 -0.197 0.000 1.272 3 L HN 0.668 8.898 8.230 -0.000 0.000 0.421 4 T N -0.873 113.414 114.554 -0.445 0.000 2.813 4 T HA 0.233 4.595 4.350 0.021 0.000 0.297 4 T C -1.762 172.809 174.700 -0.214 0.000 1.036 4 T CA -1.409 60.469 62.100 -0.370 0.000 1.044 4 T CB 0.915 69.652 68.868 -0.218 0.000 0.993 4 T HN 0.437 8.677 8.240 -0.000 0.000 0.535 5 P HA -0.067 4.353 4.420 -0.000 0.000 0.226 5 P C 1.280 178.525 177.300 -0.091 0.000 1.153 5 P CA 0.754 63.791 63.100 -0.104 0.000 0.777 5 P CB 0.078 31.736 31.700 -0.070 0.000 0.794 6 E N 1.133 121.282 120.200 -0.085 0.000 2.106 6 E HA -0.184 4.179 4.350 0.021 0.000 0.192 6 E C 1.640 178.188 176.600 -0.087 0.000 0.984 6 E CA 1.113 57.470 56.400 -0.072 0.000 0.806 6 E CB -0.917 28.748 29.700 -0.059 0.000 0.750 6 E HN 0.402 8.762 8.360 -0.000 0.000 0.458 7 E N 0.591 120.722 120.200 -0.116 0.000 2.285 7 E HA -0.049 4.314 4.350 0.021 0.000 0.194 7 E C 2.035 178.551 176.600 -0.140 0.000 0.997 7 E CA 0.359 56.685 56.400 -0.124 0.000 0.845 7 E CB 0.097 29.712 29.700 -0.143 0.000 0.782 7 E HN 0.067 8.427 8.360 -0.000 0.000 0.491 8 K N 0.918 121.235 120.400 -0.139 0.000 2.228 8 K HA -0.060 4.273 4.320 0.021 0.000 0.202 8 K C 2.098 178.635 176.600 -0.105 0.000 1.051 8 K CA 1.171 57.374 56.287 -0.141 0.000 0.960 8 K CB 0.148 32.567 32.500 -0.135 0.000 0.743 8 K HN 0.090 8.340 8.250 -0.000 0.000 0.458 9 S N -0.220 115.434 115.700 -0.077 0.000 2.446 9 S HA 0.047 4.530 4.470 0.021 0.000 0.225 9 S C 2.153 176.737 174.600 -0.027 0.000 1.016 9 S CA 0.635 58.808 58.200 -0.045 0.000 0.943 9 S CB 0.093 63.270 63.200 -0.039 0.000 0.786 9 S HN 0.282 8.592 8.310 -0.000 0.000 0.508 10 A N 1.719 124.515 122.820 -0.039 0.000 1.855 10 A HA 0.092 4.424 4.320 0.021 0.000 0.215 10 A C 2.397 179.995 177.584 0.023 0.000 1.191 10 A CA 1.690 53.717 52.037 -0.017 0.000 0.613 10 A CB -1.157 17.820 19.000 -0.040 0.000 0.829 10 A HN 0.430 8.580 8.150 -0.000 0.000 0.442 11 V N -0.780 119.095 119.914 -0.066 0.000 2.379 11 V HA -0.180 3.953 4.120 0.021 0.000 0.245 11 V C 2.751 178.884 176.094 0.065 0.000 1.044 11 V CA 2.420 64.618 62.300 -0.170 0.000 1.036 11 V CB -0.939 30.605 31.823 -0.465 0.000 0.664 11 V HN 0.593 8.783 8.190 -0.000 0.000 0.453 12 T N 0.019 114.582 114.554 0.017 0.000 2.777 12 T HA -0.113 4.250 4.350 0.021 0.000 0.266 12 T C 1.926 176.707 174.700 0.134 0.000 1.040 12 T CA 1.590 63.736 62.100 0.077 0.000 1.141 12 T CB -0.256 68.610 68.868 -0.003 0.000 0.868 12 T HN 0.544 8.784 8.240 -0.000 0.000 0.444 13 A N 0.365 123.236 122.820 0.086 0.000 2.014 13 A HA 0.142 4.474 4.320 0.021 0.000 0.218 13 A C 2.119 179.745 177.584 0.070 0.000 1.163 13 A CA 0.835 52.913 52.037 0.068 0.000 0.652 13 A CB -0.510 18.507 19.000 0.029 0.000 0.808 13 A HN 0.417 8.567 8.150 -0.000 0.000 0.449 14 L N -1.658 119.624 121.223 0.098 0.000 2.179 14 L HA -0.010 4.342 4.340 0.021 0.000 0.208 14 L C 2.158 179.074 176.870 0.076 0.000 1.096 14 L CA 1.178 55.983 54.840 -0.058 0.000 0.779 14 L CB -0.317 41.712 42.059 -0.050 0.000 0.922 14 L HN 0.714 8.944 8.230 -0.000 0.000 0.443 15 W N -0.251 121.133 121.300 0.140 0.000 2.584 15 W HA 0.010 4.682 4.660 0.019 0.000 0.264 15 W C 1.693 178.291 176.519 0.132 0.000 1.264 15 W CA 0.966 58.427 57.345 0.194 0.000 1.306 15 W CB -0.047 29.565 29.460 0.253 0.000 1.110 15 W HN 0.322 8.502 8.180 -0.000 0.000 0.606 16 G N 0.577 109.494 108.800 0.195 0.000 2.744 16 G HA2 -0.186 3.787 3.960 0.021 0.000 0.211 16 G HA3 -0.186 3.787 3.960 0.021 0.000 0.211 16 G C 1.349 176.274 174.900 0.042 0.000 1.143 16 G CA 0.223 45.386 45.100 0.105 0.000 0.788 16 G HN 0.246 8.536 8.290 -0.000 0.000 0.534 17 K N -0.056 120.375 120.400 0.051 0.000 2.374 17 K HA 0.242 4.575 4.320 0.021 0.000 0.196 17 K C 0.085 176.724 176.600 0.066 0.000 1.023 17 K CA -0.236 56.103 56.287 0.087 0.000 1.103 17 K CB 1.093 33.713 32.500 0.200 0.000 0.848 17 K HN 0.096 8.346 8.250 -0.000 0.000 0.528 18 V N 2.962 122.827 119.914 -0.081 0.000 2.530 18 V HA 0.030 4.163 4.120 0.021 0.000 0.282 18 V C -0.047 175.879 176.094 -0.281 0.000 1.048 18 V CA -0.752 61.398 62.300 -0.250 0.000 0.997 18 V CB 1.000 32.417 31.823 -0.677 0.000 0.987 18 V HN 0.251 8.441 8.190 -0.000 0.000 0.477 19 N N 4.806 123.369 118.700 -0.227 0.000 2.411 19 N HA 0.131 4.884 4.740 0.021 0.000 0.259 19 N C 0.545 175.946 175.510 -0.182 0.000 1.103 19 N CA 0.076 53.032 53.050 -0.155 0.000 0.954 19 N CB 1.719 40.149 38.487 -0.094 0.000 1.085 19 N HN 0.356 8.736 8.380 -0.000 0.000 0.485 20 V N 3.188 123.025 119.914 -0.129 0.000 2.488 20 V HA -0.133 4.000 4.120 0.021 0.000 0.246 20 V C 1.388 177.453 176.094 -0.048 0.000 1.046 20 V CA 1.265 63.504 62.300 -0.102 0.000 1.053 20 V CB -0.337 31.504 31.823 0.030 0.000 0.679 20 V HN 0.616 8.806 8.190 -0.000 0.000 0.458 21 D N 0.313 120.697 120.400 -0.027 0.000 2.087 21 D HA -0.240 4.412 4.640 0.021 0.000 0.192 21 D C 2.122 178.406 176.300 -0.027 0.000 0.993 21 D CA 2.009 56.004 54.000 -0.009 0.000 0.828 21 D CB -0.237 40.562 40.800 -0.002 0.000 0.968 21 D HN 0.689 9.059 8.370 -0.000 0.000 0.448 22 E N 0.613 120.786 120.200 -0.046 0.000 2.106 22 E HA -0.112 4.251 4.350 0.021 0.000 0.192 22 E C 1.956 178.513 176.600 -0.072 0.000 0.984 22 E CA 0.883 57.258 56.400 -0.041 0.000 0.806 22 E CB -0.109 29.573 29.700 -0.029 0.000 0.750 22 E HN 0.021 8.381 8.360 -0.000 0.000 0.458 23 V N 0.957 120.774 119.914 -0.161 0.000 2.548 23 V HA -0.096 4.037 4.120 0.021 0.000 0.249 23 V C 2.358 178.380 176.094 -0.119 0.000 1.055 23 V CA 1.583 63.752 62.300 -0.219 0.000 1.065 23 V CB -0.877 30.721 31.823 -0.376 0.000 0.681 23 V HN 0.567 8.757 8.190 -0.000 0.000 0.462 24 G N 0.642 109.397 108.800 -0.075 0.000 2.553 24 G HA2 -0.269 3.703 3.960 0.021 0.000 0.218 24 G HA3 -0.269 3.703 3.960 0.021 0.000 0.218 24 G C 1.630 176.519 174.900 -0.019 0.000 1.195 24 G CA 1.196 46.280 45.100 -0.027 0.000 0.779 24 G HN 0.575 8.865 8.290 -0.000 0.000 0.577 25 G N -0.089 108.704 108.800 -0.012 0.000 2.402 25 G HA2 -0.124 3.849 3.960 0.021 0.000 0.216 25 G HA3 -0.124 3.849 3.960 0.021 0.000 0.216 25 G C 1.586 176.477 174.900 -0.015 0.000 1.162 25 G CA 1.096 46.195 45.100 -0.002 0.000 0.777 25 G HN 0.524 8.814 8.290 -0.000 0.000 0.539 26 E N 0.239 120.428 120.200 -0.019 0.000 2.204 26 E HA 0.003 4.366 4.350 0.021 0.000 0.194 26 E C 2.710 179.290 176.600 -0.034 0.000 0.989 26 E CA 0.725 57.115 56.400 -0.016 0.000 0.824 26 E CB -0.085 29.625 29.700 0.017 0.000 0.756 26 E HN 0.385 8.745 8.360 -0.000 0.000 0.477 27 A N 0.712 123.506 122.820 -0.044 0.000 1.874 27 A HA -0.103 4.229 4.320 0.021 0.000 0.214 27 A C 2.042 179.603 177.584 -0.038 0.000 1.189 27 A CA 0.681 52.690 52.037 -0.046 0.000 0.615 27 A CB -0.519 18.443 19.000 -0.063 0.000 0.830 27 A HN 0.301 8.451 8.150 -0.000 0.000 0.443 28 L N 0.243 121.445 121.223 -0.036 0.000 2.017 28 L HA -0.024 4.328 4.340 0.021 0.000 0.208 28 L C 2.495 179.308 176.870 -0.095 0.000 1.073 28 L CA 2.234 57.038 54.840 -0.059 0.000 0.745 28 L CB -1.103 40.929 42.059 -0.045 0.000 0.894 28 L HN 0.355 8.585 8.230 -0.000 0.000 0.432 29 G N -0.648 108.109 108.800 -0.072 0.000 2.599 29 G HA2 -0.352 3.621 3.960 0.021 0.000 0.219 29 G HA3 -0.352 3.621 3.960 0.021 0.000 0.219 29 G C 1.768 176.616 174.900 -0.086 0.000 1.193 29 G CA 1.119 46.176 45.100 -0.072 0.000 0.778 29 G HN 0.398 8.688 8.290 -0.000 0.000 0.589 30 R N -0.517 119.934 120.500 -0.081 0.000 2.148 30 R HA 0.057 4.410 4.340 0.021 0.000 0.227 30 R C 2.523 178.758 176.300 -0.108 0.000 1.103 30 R CA 0.828 56.867 56.100 -0.102 0.000 0.983 30 R CB -0.436 29.810 30.300 -0.090 0.000 0.874 30 R HN 0.393 8.663 8.270 -0.000 0.000 0.451 31 L N 0.833 122.021 121.223 -0.058 0.000 2.012 31 L HA -0.183 4.170 4.340 0.021 0.000 0.210 31 L C 1.848 178.673 176.870 -0.074 0.000 1.073 31 L CA 1.760 56.599 54.840 -0.002 0.000 0.748 31 L CB -0.398 41.672 42.059 0.019 0.000 0.891 31 L HN 0.063 8.293 8.230 -0.000 0.000 0.431 32 L N -1.559 119.600 121.223 -0.107 0.000 2.217 32 L HA -0.048 4.304 4.340 0.021 0.000 0.211 32 L C 2.278 179.078 176.870 -0.117 0.000 1.107 32 L CA 1.088 55.860 54.840 -0.113 0.000 0.783 32 L CB -0.557 41.415 42.059 -0.145 0.000 0.919 32 L HN 0.112 8.342 8.230 -0.000 0.000 0.442 33 V N -2.169 117.665 119.914 -0.133 0.000 2.500 33 V HA -0.080 4.053 4.120 0.021 0.000 0.243 33 V C 2.152 178.121 176.094 -0.207 0.000 1.039 33 V CA 0.874 63.092 62.300 -0.136 0.000 1.053 33 V CB 0.424 32.175 31.823 -0.119 0.000 0.695 33 V HN 0.148 8.338 8.190 -0.000 0.000 0.463 34 V N -1.496 118.226 119.914 -0.320 0.000 2.649 34 V HA -0.016 4.117 4.120 0.021 0.000 0.248 34 V C 0.603 176.213 176.094 -0.806 0.000 1.054 34 V CA 1.005 62.981 62.300 -0.539 0.000 1.073 34 V CB -0.369 31.042 31.823 -0.687 0.000 0.699 34 V HN 0.569 8.759 8.190 -0.000 0.000 0.463 35 Y N 0.602 120.696 120.300 -0.343 0.000 2.919 35 Y HA 0.398 4.959 4.550 0.018 0.000 0.341 35 Y C -1.854 173.585 175.900 -0.769 0.000 1.045 35 Y CA -2.966 54.648 58.100 -0.811 0.000 1.218 35 Y CB 0.469 38.331 38.460 -0.996 0.000 1.137 35 Y HN 0.189 8.469 8.280 -0.000 0.000 0.577 36 P HA -0.110 4.310 4.420 -0.000 0.000 0.229 36 P C 1.181 178.511 177.300 0.049 0.000 1.160 36 P CA 0.913 63.969 63.100 -0.075 0.000 0.777 36 P CB -0.078 31.635 31.700 0.022 0.000 0.814 37 W N 0.941 122.295 121.300 0.090 0.000 2.421 37 W HA -0.126 4.546 4.660 0.019 0.000 0.270 37 W C 1.457 178.021 176.519 0.075 0.000 1.233 37 W CA 1.508 58.885 57.345 0.053 0.000 1.226 37 W CB -2.520 26.967 29.460 0.045 0.000 1.121 37 W HN -0.068 8.112 8.180 -0.000 0.000 0.579 38 T N -1.315 113.165 114.554 -0.123 0.000 3.051 38 T HA -0.182 4.181 4.350 0.021 0.000 0.269 38 T C 1.438 176.324 174.700 0.310 0.000 1.127 38 T CA 1.421 63.612 62.100 0.152 0.000 1.107 38 T CB -0.584 68.328 68.868 0.074 0.000 0.898 38 T HN 0.497 8.737 8.240 -0.000 0.000 0.517 39 Q N 0.980 120.879 119.800 0.166 0.000 2.541 39 Q HA -0.004 4.349 4.340 0.021 0.000 0.215 39 Q C 2.419 178.451 176.000 0.053 0.000 0.977 39 Q CA 0.493 56.410 55.803 0.189 0.000 0.934 39 Q CB -0.262 28.532 28.738 0.092 0.000 0.988 39 Q HN 0.746 9.016 8.270 -0.000 0.000 0.521 40 R N -0.280 120.145 120.500 -0.125 0.000 2.285 40 R HA -0.087 4.266 4.340 0.021 0.000 0.213 40 R C 0.741 176.708 176.300 -0.555 0.000 1.068 40 R CA 1.075 56.964 56.100 -0.353 0.000 1.004 40 R CB -0.149 29.864 30.300 -0.478 0.000 0.873 40 R HN 0.171 8.441 8.270 -0.000 0.000 0.467 41 F N -0.335 119.495 119.950 -0.200 0.000 2.754 41 F HA 0.253 4.792 4.527 0.021 0.000 0.297 41 F C 0.479 175.836 175.800 -0.739 0.000 1.122 41 F CA -0.009 57.672 58.000 -0.530 0.000 1.400 41 F CB 0.313 38.807 39.000 -0.843 0.000 1.117 41 F HN -0.128 8.172 8.300 -0.000 0.000 0.587 42 F N 0.199 120.078 119.950 -0.117 0.000 2.881 42 F HA 0.240 4.780 4.527 0.021 0.000 0.343 42 F C 1.420 177.149 175.800 -0.118 0.000 1.233 42 F CA -0.789 56.967 58.000 -0.406 0.000 1.262 42 F CB -0.452 38.102 39.000 -0.743 0.000 0.980 42 F HN -0.064 8.236 8.300 -0.000 0.000 0.506 43 E N -0.325 119.922 120.200 0.078 0.000 2.153 43 E HA -0.198 4.165 4.350 0.021 0.000 0.194 43 E C 2.028 178.736 176.600 0.181 0.000 0.988 43 E CA 1.635 58.103 56.400 0.114 0.000 0.811 43 E CB -0.393 29.345 29.700 0.064 0.000 0.746 43 E HN 0.463 8.823 8.360 -0.000 0.000 0.466 44 S N 0.272 116.114 115.700 0.237 0.000 2.547 44 S HA -0.067 4.416 4.470 0.021 0.000 0.235 44 S C 1.459 176.267 174.600 0.348 0.000 0.980 44 S CA 0.324 58.675 58.200 0.252 0.000 0.941 44 S CB -0.329 63.010 63.200 0.232 0.000 0.763 44 S HN 0.071 8.381 8.310 -0.000 0.000 0.532 45 F N 2.382 122.387 119.950 0.091 0.000 2.789 45 F HA 0.435 4.975 4.527 0.022 0.000 0.300 45 F C 1.844 177.675 175.800 0.053 0.000 1.132 45 F CA -0.242 57.807 58.000 0.082 0.000 1.404 45 F CB -0.135 38.931 39.000 0.109 0.000 1.114 45 F HN 0.513 8.813 8.300 -0.000 0.000 0.584 46 G N -0.124 108.800 108.800 0.207 0.000 2.445 46 G HA2 -0.214 3.759 3.960 0.021 0.000 0.212 46 G HA3 -0.214 3.759 3.960 0.021 0.000 0.212 46 G C -0.988 173.974 174.900 0.103 0.000 1.217 46 G CA -0.473 44.694 45.100 0.111 0.000 1.002 46 G HN 0.055 8.345 8.290 -0.000 0.000 0.574 47 D N 1.286 121.728 120.400 0.071 0.000 2.342 47 D HA 0.447 5.100 4.640 0.021 0.000 0.260 47 D C 1.281 177.617 176.300 0.061 0.000 1.278 47 D CA 0.120 54.152 54.000 0.054 0.000 0.910 47 D CB 0.161 40.981 40.800 0.033 0.000 1.079 47 D HN 0.422 8.792 8.370 -0.000 0.000 0.496 48 L N 2.654 123.913 121.223 0.059 0.000 3.135 48 L HA 0.033 4.386 4.340 0.021 0.000 0.279 48 L C 1.959 178.846 176.870 0.028 0.000 1.200 48 L CA -0.115 54.754 54.840 0.049 0.000 1.016 48 L CB 0.232 42.329 42.059 0.064 0.000 1.391 48 L HN 0.268 8.498 8.230 -0.000 0.000 0.588 49 S N -0.491 115.225 115.700 0.026 0.000 2.359 49 S HA -0.115 4.368 4.470 0.021 0.000 0.224 49 S C 1.166 175.770 174.600 0.008 0.000 1.035 49 S CA 1.535 59.746 58.200 0.018 0.000 1.018 49 S CB -0.699 62.511 63.200 0.017 0.000 0.876 49 S HN 0.556 8.866 8.310 -0.000 0.000 0.448 50 T N -1.790 112.765 114.554 0.002 0.000 2.932 50 T HA 0.534 4.897 4.350 0.021 0.000 0.289 50 T C -2.608 172.083 174.700 -0.015 0.000 1.039 50 T CA -2.175 59.921 62.100 -0.007 0.000 1.024 50 T CB 1.608 70.472 68.868 -0.006 0.000 1.090 50 T HN -0.178 8.062 8.240 -0.000 0.000 0.496 51 P HA -0.075 4.345 4.420 -0.000 0.000 0.217 51 P C 0.829 178.112 177.300 -0.027 0.000 1.148 51 P CA 1.102 64.181 63.100 -0.035 0.000 0.828 51 P CB 0.078 31.752 31.700 -0.044 0.000 0.783 52 D N -1.551 118.837 120.400 -0.020 0.000 2.346 52 D HA 0.088 4.741 4.640 0.021 0.000 0.206 52 D C 1.861 178.155 176.300 -0.009 0.000 1.001 52 D CA 0.538 54.528 54.000 -0.017 0.000 0.871 52 D CB 0.018 40.809 40.800 -0.015 0.000 0.943 52 D HN 0.074 8.444 8.370 -0.000 0.000 0.518 53 A N 1.014 123.832 122.820 -0.005 0.000 1.877 53 A HA -0.139 4.194 4.320 0.021 0.000 0.216 53 A C 2.488 180.078 177.584 0.010 0.000 1.186 53 A CA 1.053 53.093 52.037 0.005 0.000 0.620 53 A CB -0.748 18.258 19.000 0.010 0.000 0.822 53 A HN 0.103 8.253 8.150 -0.000 0.000 0.443 54 V N -0.231 119.684 119.914 0.002 0.000 2.287 54 V HA -0.291 3.842 4.120 0.021 0.000 0.248 54 V C 2.656 178.747 176.094 -0.006 0.000 1.053 54 V CA 2.133 64.432 62.300 -0.002 0.000 1.027 54 V CB -0.633 31.175 31.823 -0.026 0.000 0.646 54 V HN 0.501 8.691 8.190 -0.000 0.000 0.447 55 M N 0.268 119.859 119.600 -0.015 0.000 2.288 55 M HA 0.083 4.576 4.480 0.021 0.000 0.266 55 M C 2.211 178.507 176.300 -0.007 0.000 1.072 55 M CA 1.658 56.948 55.300 -0.017 0.000 1.132 55 M CB -1.651 30.934 32.600 -0.024 0.000 1.386 55 M HN 0.407 8.697 8.290 -0.000 0.000 0.432 56 G N 0.189 108.986 108.800 -0.004 0.000 2.650 56 G HA2 -0.117 3.856 3.960 0.021 0.000 0.214 56 G HA3 -0.117 3.856 3.960 0.021 0.000 0.214 56 G C 0.809 175.711 174.900 0.004 0.000 1.136 56 G CA -0.134 44.965 45.100 -0.002 0.000 0.789 56 G HN 0.385 8.675 8.290 -0.000 0.000 0.536 57 N N 1.289 119.997 118.700 0.013 0.000 2.447 57 N HA 0.064 4.816 4.740 0.021 0.000 0.263 57 N C -1.420 174.096 175.510 0.010 0.000 1.226 57 N CA -1.223 51.838 53.050 0.018 0.000 0.906 57 N CB 2.063 40.580 38.487 0.050 0.000 1.060 57 N HN 0.025 8.405 8.380 -0.000 0.000 0.468 58 P HA 0.053 4.473 4.420 -0.000 0.000 0.245 58 P C 0.710 177.983 177.300 -0.045 0.000 1.206 58 P CA 0.625 63.713 63.100 -0.020 0.000 0.781 58 P CB 0.600 32.286 31.700 -0.024 0.000 0.994 59 K N -0.083 120.254 120.400 -0.106 0.000 2.076 59 K HA 0.004 4.337 4.320 0.021 0.000 0.204 59 K C 1.996 178.564 176.600 -0.055 0.000 1.051 59 K CA 0.797 56.919 56.287 -0.275 0.000 0.949 59 K CB -0.470 31.669 32.500 -0.602 0.000 0.726 59 K HN -0.161 8.089 8.250 -0.000 0.000 0.443 60 V N 1.139 121.132 119.914 0.132 0.000 2.358 60 V HA -0.226 3.906 4.120 0.021 0.000 0.246 60 V C 2.006 178.188 176.094 0.146 0.000 1.047 60 V CA 1.620 64.067 62.300 0.245 0.000 1.035 60 V CB -0.260 31.648 31.823 0.143 0.000 0.658 60 V HN 0.251 8.441 8.190 -0.000 0.000 0.452 61 K N 0.222 120.670 120.400 0.079 0.000 2.020 61 K HA -0.205 4.128 4.320 0.021 0.000 0.212 61 K C 2.241 178.882 176.600 0.068 0.000 1.050 61 K CA 1.858 58.176 56.287 0.052 0.000 0.929 61 K CB -0.658 31.858 32.500 0.026 0.000 0.714 61 K HN 0.461 8.711 8.250 -0.000 0.000 0.443 62 A N -0.050 122.816 122.820 0.076 0.000 1.865 62 A HA -0.256 4.076 4.320 0.021 0.000 0.217 62 A C 2.051 179.735 177.584 0.167 0.000 1.191 62 A CA 2.217 54.308 52.037 0.090 0.000 0.623 62 A CB -0.893 18.142 19.000 0.058 0.000 0.826 62 A HN 0.564 8.714 8.150 -0.000 0.000 0.444 63 H N -0.836 118.315 119.070 0.134 0.000 2.529 63 H HA 0.167 4.736 4.556 0.021 0.000 0.277 63 H C 1.967 177.385 175.328 0.151 0.000 0.999 63 H CA 1.088 57.253 56.048 0.195 0.000 1.256 63 H CB -0.302 29.687 29.762 0.378 0.000 1.402 63 H HN 0.359 8.639 8.280 -0.000 0.000 0.566 64 G N 0.645 109.517 108.800 0.120 0.000 2.422 64 G HA2 -0.291 3.682 3.960 0.021 0.000 0.218 64 G HA3 -0.291 3.682 3.960 0.021 0.000 0.218 64 G C 1.653 176.566 174.900 0.022 0.000 1.140 64 G CA 0.756 45.882 45.100 0.043 0.000 0.775 64 G HN 0.508 8.798 8.290 -0.000 0.000 0.545 65 K N 0.383 120.804 120.400 0.035 0.000 2.062 65 K HA 0.041 4.374 4.320 0.021 0.000 0.205 65 K C 2.307 178.931 176.600 0.040 0.000 1.051 65 K CA 0.920 57.230 56.287 0.038 0.000 0.941 65 K CB -0.213 32.310 32.500 0.038 0.000 0.719 65 K HN 0.047 8.297 8.250 -0.000 0.000 0.440 66 K N 0.847 121.254 120.400 0.011 0.000 2.032 66 K HA -0.108 4.225 4.320 0.021 0.000 0.209 66 K C 2.119 178.716 176.600 -0.006 0.000 1.048 66 K CA 1.584 57.866 56.287 -0.008 0.000 0.927 66 K CB -0.208 32.257 32.500 -0.058 0.000 0.712 66 K HN 0.081 8.331 8.250 -0.000 0.000 0.441 67 V N 1.734 121.616 119.914 -0.053 0.000 2.343 67 V HA -0.220 3.912 4.120 0.021 0.000 0.247 67 V C 2.334 178.518 176.094 0.149 0.000 1.051 67 V CA 1.329 63.652 62.300 0.038 0.000 1.036 67 V CB -0.269 31.560 31.823 0.009 0.000 0.654 67 V HN 0.306 8.496 8.190 -0.000 0.000 0.451 68 L N 0.136 121.440 121.223 0.134 0.000 2.341 68 L HA 0.066 4.419 4.340 0.021 0.000 0.214 68 L C 2.521 179.594 176.870 0.338 0.000 1.115 68 L CA 1.504 56.488 54.840 0.239 0.000 0.820 68 L CB -1.295 40.864 42.059 0.167 0.000 0.944 68 L HN 0.473 8.703 8.230 -0.000 0.000 0.452 69 G N 0.047 108.981 108.800 0.224 0.000 2.446 69 G HA2 -0.283 3.690 3.960 0.021 0.000 0.217 69 G HA3 -0.283 3.690 3.960 0.021 0.000 0.217 69 G C 1.693 176.717 174.900 0.206 0.000 1.168 69 G CA 0.879 46.102 45.100 0.205 0.000 0.771 69 G HN 0.457 8.747 8.290 -0.000 0.000 0.551 70 A N -0.022 122.915 122.820 0.195 0.000 2.015 70 A HA 0.165 4.498 4.320 0.021 0.000 0.219 70 A C 2.126 179.890 177.584 0.299 0.000 1.163 70 A CA 1.372 53.523 52.037 0.191 0.000 0.646 70 A CB -0.451 18.678 19.000 0.215 0.000 0.806 70 A HN 0.405 8.555 8.150 -0.000 0.000 0.448 71 F N 0.735 120.802 119.950 0.195 0.000 2.186 71 F HA -0.109 4.430 4.527 0.020 0.000 0.299 71 F C 2.594 178.398 175.800 0.007 0.000 1.090 71 F CA 1.596 59.695 58.000 0.166 0.000 1.307 71 F CB -0.381 38.682 39.000 0.105 0.000 1.019 71 F HN 0.229 8.529 8.300 -0.000 0.000 0.489 72 S N -0.006 115.870 115.700 0.293 0.000 2.383 72 S HA -0.218 4.265 4.470 0.021 0.000 0.229 72 S C 1.724 176.312 174.600 -0.020 0.000 1.030 72 S CA 1.918 60.213 58.200 0.157 0.000 1.002 72 S CB -0.584 62.922 63.200 0.510 0.000 0.829 72 S HN 0.487 8.797 8.310 -0.000 0.000 0.467 73 D N 0.572 120.975 120.400 0.004 0.000 2.178 73 D HA 0.054 4.707 4.640 0.021 0.000 0.202 73 D C 2.070 178.323 176.300 -0.077 0.000 0.974 73 D CA 1.064 55.046 54.000 -0.029 0.000 0.841 73 D CB -0.936 39.818 40.800 -0.077 0.000 0.953 73 D HN 0.513 8.883 8.370 -0.000 0.000 0.478 74 G N 0.838 109.511 108.800 -0.212 0.000 2.421 74 G HA2 -0.202 3.771 3.960 0.021 0.000 0.216 74 G HA3 -0.202 3.771 3.960 0.021 0.000 0.216 74 G C 1.624 176.402 174.900 -0.202 0.000 1.171 74 G CA 0.195 45.153 45.100 -0.236 0.000 0.775 74 G HN 0.254 8.544 8.290 -0.000 0.000 0.543 75 L N 0.715 121.723 121.223 -0.357 0.000 2.191 75 L HA -0.068 4.285 4.340 0.021 0.000 0.212 75 L C 3.189 179.903 176.870 -0.261 0.000 1.103 75 L CA 1.036 55.644 54.840 -0.387 0.000 0.769 75 L CB -0.494 41.211 42.059 -0.591 0.000 0.908 75 L HN 0.354 8.584 8.230 -0.000 0.000 0.438 76 A N -1.106 121.579 122.820 -0.225 0.000 2.209 76 A HA -0.101 4.232 4.320 0.021 0.000 0.212 76 A C 0.119 177.286 177.584 -0.695 0.000 1.158 76 A CA 0.684 52.469 52.037 -0.421 0.000 0.742 76 A CB -0.601 18.103 19.000 -0.494 0.000 0.790 76 A HN 0.561 8.711 8.150 -0.000 0.000 0.472 77 H N -1.268 117.702 119.070 -0.166 0.000 2.490 77 H HA 0.326 4.895 4.556 0.021 0.000 0.230 77 H C 0.095 175.337 175.328 -0.143 0.000 1.417 77 H CA -0.694 55.268 56.048 -0.144 0.000 1.449 77 H CB 0.407 30.076 29.762 -0.155 0.000 1.649 77 H HN 0.072 8.352 8.280 -0.000 0.000 0.519 78 L N 0.331 121.513 121.223 -0.069 0.000 2.478 78 L HA -0.004 4.348 4.340 0.021 0.000 0.223 78 L C 1.126 177.965 176.870 -0.052 0.000 1.140 78 L CA 1.056 55.845 54.840 -0.086 0.000 0.842 78 L CB -0.194 41.786 42.059 -0.130 0.000 0.953 78 L HN 0.535 8.765 8.230 -0.000 0.000 0.452 79 D N -0.908 119.473 120.400 -0.032 0.000 2.349 79 D HA -0.007 4.646 4.640 0.021 0.000 0.215 79 D C 0.554 176.846 176.300 -0.015 0.000 1.016 79 D CA 0.405 54.391 54.000 -0.022 0.000 0.870 79 D CB 0.213 41.001 40.800 -0.021 0.000 0.917 79 D HN 0.226 8.596 8.370 -0.000 0.000 0.524 80 N N 0.526 119.222 118.700 -0.006 0.000 2.716 80 N HA 0.105 4.858 4.740 0.021 0.000 0.245 80 N C 0.532 176.006 175.510 -0.060 0.000 1.495 80 N CA -0.088 52.938 53.050 -0.041 0.000 0.759 80 N CB 0.220 38.678 38.487 -0.048 0.000 1.261 80 N HN -0.174 8.206 8.380 -0.000 0.000 0.515 81 L N 0.623 121.831 121.223 -0.026 0.000 2.141 81 L HA -0.014 4.339 4.340 0.021 0.000 0.209 81 L C 1.991 178.914 176.870 0.090 0.000 1.094 81 L CA 0.994 55.873 54.840 0.064 0.000 0.763 81 L CB -0.055 42.050 42.059 0.076 0.000 0.908 81 L HN 0.413 8.643 8.230 -0.000 0.000 0.437 82 K N -0.163 120.211 120.400 -0.044 0.000 2.062 82 K HA -0.060 4.273 4.320 0.021 0.000 0.205 82 K C 2.082 178.654 176.600 -0.047 0.000 1.051 82 K CA 1.263 57.476 56.287 -0.123 0.000 0.941 82 K CB -0.319 31.936 32.500 -0.409 0.000 0.719 82 K HN 0.338 8.588 8.250 -0.000 0.000 0.440 83 G N -0.070 108.687 108.800 -0.072 0.000 2.494 83 G HA2 -0.131 3.842 3.960 0.021 0.000 0.216 83 G HA3 -0.131 3.842 3.960 0.021 0.000 0.216 83 G C 1.346 176.167 174.900 -0.132 0.000 1.140 83 G CA 0.623 45.686 45.100 -0.061 0.000 0.801 83 G HN 0.178 8.468 8.290 -0.000 0.000 0.536 84 T N 0.752 115.172 114.554 -0.224 0.000 2.915 84 T HA -0.008 4.355 4.350 0.021 0.000 0.269 84 T C 1.337 175.760 174.700 -0.461 0.000 1.071 84 T CA 0.685 62.530 62.100 -0.426 0.000 1.132 84 T CB -0.233 68.252 68.868 -0.639 0.000 0.878 84 T HN 0.296 8.536 8.240 -0.000 0.000 0.479 85 F N 0.119 120.003 119.950 -0.110 0.000 2.661 85 F HA 0.539 5.080 4.527 0.022 0.000 0.306 85 F C 1.940 177.724 175.800 -0.027 0.000 1.094 85 F CA -0.676 57.278 58.000 -0.077 0.000 1.254 85 F CB -0.092 38.847 39.000 -0.101 0.000 1.040 85 F HN 0.047 8.347 8.300 -0.000 0.000 0.562 86 A N -0.321 122.580 122.820 0.136 0.000 2.067 86 A HA -0.092 4.241 4.320 0.021 0.000 0.219 86 A C 2.224 179.861 177.584 0.089 0.000 1.158 86 A CA 1.972 54.099 52.037 0.150 0.000 0.661 86 A CB -0.861 18.238 19.000 0.164 0.000 0.801 86 A HN 0.271 8.421 8.150 -0.000 0.000 0.452 87 T N 0.397 114.982 114.554 0.053 0.000 2.737 87 T HA -0.052 4.310 4.350 0.021 0.000 0.265 87 T C 1.695 176.441 174.700 0.077 0.000 1.038 87 T CA 1.361 63.482 62.100 0.036 0.000 1.144 87 T CB -0.338 68.532 68.868 0.003 0.000 0.866 87 T HN 0.396 8.636 8.240 -0.000 0.000 0.434 88 L N 1.132 122.440 121.223 0.143 0.000 2.353 88 L HA -0.068 4.285 4.340 0.021 0.000 0.220 88 L C 2.731 179.777 176.870 0.293 0.000 1.133 88 L CA 0.671 55.655 54.840 0.241 0.000 0.798 88 L CB -0.485 41.777 42.059 0.339 0.000 0.922 88 L HN 0.293 8.523 8.230 -0.000 0.000 0.445 89 S N 0.221 116.037 115.700 0.193 0.000 2.335 89 S HA -0.197 4.285 4.470 0.021 0.000 0.217 89 S C 1.816 176.471 174.600 0.092 0.000 1.032 89 S CA 1.323 59.641 58.200 0.197 0.000 0.985 89 S CB -0.078 63.240 63.200 0.196 0.000 0.896 89 S HN 0.444 8.754 8.310 -0.000 0.000 0.445 90 E N 0.315 120.522 120.200 0.011 0.000 2.130 90 E HA -0.197 4.166 4.350 0.021 0.000 0.196 90 E C 2.046 178.602 176.600 -0.074 0.000 0.998 90 E CA 1.541 57.887 56.400 -0.091 0.000 0.806 90 E CB -0.292 29.364 29.700 -0.073 0.000 0.738 90 E HN 0.530 8.890 8.360 -0.000 0.000 0.459 91 L N -0.395 120.823 121.223 -0.008 0.000 2.179 91 L HA -0.062 4.291 4.340 0.021 0.000 0.208 91 L C 1.691 178.514 176.870 -0.078 0.000 1.096 91 L CA 1.663 56.469 54.840 -0.056 0.000 0.779 91 L CB -0.034 41.992 42.059 -0.056 0.000 0.922 91 L HN 0.024 8.254 8.230 -0.000 0.000 0.443 92 H N -2.163 116.907 119.070 -0.000 0.000 2.512 92 H HA -0.046 4.524 4.556 0.022 0.000 0.279 92 H C 2.217 177.530 175.328 -0.025 0.000 0.999 92 H CA 1.189 57.276 56.048 0.066 0.000 1.283 92 H CB -0.369 29.571 29.762 0.297 0.000 1.421 92 H HN 0.500 8.780 8.280 -0.000 0.000 0.554 93 C N 0.562 119.762 119.300 -0.167 0.000 2.667 93 C HA -0.125 4.347 4.460 0.021 0.000 0.287 93 C C 2.183 177.022 174.990 -0.252 0.000 1.256 93 C CA 1.443 60.123 59.018 -0.563 0.000 1.738 93 C CB -0.425 26.756 27.740 -0.932 0.000 2.113 93 C HN 0.578 8.808 8.230 -0.000 0.000 0.470 94 D N -0.043 120.235 120.400 -0.203 0.000 2.183 94 D HA -0.021 4.632 4.640 0.021 0.000 0.205 94 D C 2.133 178.248 176.300 -0.308 0.000 0.962 94 D CA 0.925 54.850 54.000 -0.125 0.000 0.849 94 D CB -0.382 40.409 40.800 -0.015 0.000 0.978 94 D HN 0.525 8.895 8.370 -0.000 0.000 0.488 95 K N 0.159 120.391 120.400 -0.280 0.000 2.308 95 K HA 0.212 4.544 4.320 0.021 0.000 0.197 95 K C 2.025 178.359 176.600 -0.443 0.000 1.049 95 K CA 0.068 56.168 56.287 -0.312 0.000 0.991 95 K CB 0.531 32.936 32.500 -0.159 0.000 0.836 95 K HN 0.193 8.443 8.250 -0.000 0.000 0.500 96 L N 0.128 121.126 121.223 -0.376 0.000 2.556 96 L HA 0.120 4.472 4.340 0.021 0.000 0.226 96 L C -0.310 176.500 176.870 -0.100 0.000 1.089 96 L CA 0.003 54.715 54.840 -0.213 0.000 0.864 96 L CB -0.261 41.699 42.059 -0.166 0.000 1.067 96 L HN 0.302 8.532 8.230 -0.000 0.000 0.477 97 H N -0.338 118.803 119.070 0.119 0.000 2.677 97 H HA -0.108 4.460 4.556 0.021 0.000 0.321 97 H C -0.284 175.187 175.328 0.237 0.000 1.171 97 H CA 0.132 56.285 56.048 0.176 0.000 1.139 97 H CB -2.009 27.852 29.762 0.165 0.000 1.515 97 H HN 0.012 8.292 8.280 -0.000 0.000 0.423 98 V N 1.321 121.380 119.914 0.241 0.000 2.465 98 V HA 0.031 4.164 4.120 0.021 0.000 0.279 98 V C 1.072 177.196 176.094 0.050 0.000 1.045 98 V CA -0.528 61.756 62.300 -0.027 0.000 0.938 98 V CB 1.840 33.539 31.823 -0.206 0.000 0.986 98 V HN 0.329 8.519 8.190 -0.000 0.000 0.467 99 D N 7.136 127.549 120.400 0.021 0.000 2.434 99 D HA 0.097 4.750 4.640 0.021 0.000 0.252 99 D C -1.599 174.408 176.300 -0.487 0.000 1.185 99 D CA -1.729 52.214 54.000 -0.096 0.000 0.886 99 D CB 1.763 42.582 40.800 0.031 0.000 1.148 99 D HN 0.232 8.602 8.370 -0.000 0.000 0.483 100 P HA -0.114 4.306 4.420 -0.000 0.000 0.226 100 P C 0.916 177.823 177.300 -0.655 0.000 1.146 100 P CA 0.674 63.148 63.100 -1.043 0.000 0.773 100 P CB 0.311 31.629 31.700 -0.637 0.000 0.772 101 E N 0.309 120.283 120.200 -0.378 0.000 2.153 101 E HA -0.184 4.179 4.350 0.021 0.000 0.194 101 E C 1.710 178.180 176.600 -0.217 0.000 0.988 101 E CA 1.168 57.445 56.400 -0.205 0.000 0.811 101 E CB -0.877 28.764 29.700 -0.098 0.000 0.746 101 E HN 0.141 8.501 8.360 -0.000 0.000 0.466 102 N N -0.278 118.242 118.700 -0.300 0.000 2.348 102 N HA -0.155 4.598 4.740 0.021 0.000 0.185 102 N C 1.091 176.521 175.510 -0.133 0.000 1.019 102 N CA 0.944 53.869 53.050 -0.208 0.000 0.880 102 N CB -0.190 38.163 38.487 -0.223 0.000 0.965 102 N HN 0.262 8.642 8.380 -0.000 0.000 0.437 103 F N 1.339 121.230 119.950 -0.098 0.000 2.234 103 F HA 0.136 4.675 4.527 0.020 0.000 0.296 103 F C 2.341 178.097 175.800 -0.073 0.000 1.089 103 F CA 0.152 58.088 58.000 -0.106 0.000 1.343 103 F CB -0.670 38.236 39.000 -0.157 0.000 1.040 103 F HN -0.096 8.204 8.300 -0.000 0.000 0.498 104 R N 0.625 121.165 120.500 0.066 0.000 2.094 104 R HA -0.165 4.188 4.340 0.021 0.000 0.239 104 R C 2.220 178.513 176.300 -0.012 0.000 1.137 104 R CA 1.671 57.783 56.100 0.021 0.000 0.943 104 R CB -1.014 29.276 30.300 -0.016 0.000 0.850 104 R HN 0.309 8.579 8.270 -0.000 0.000 0.433 105 L N 0.402 121.575 121.223 -0.085 0.000 2.017 105 L HA -0.196 4.156 4.340 0.021 0.000 0.208 105 L C 2.528 179.382 176.870 -0.026 0.000 1.073 105 L CA 0.891 55.617 54.840 -0.190 0.000 0.745 105 L CB -0.485 41.341 42.059 -0.388 0.000 0.894 105 L HN 0.190 8.420 8.230 -0.000 0.000 0.432 106 L N 0.288 121.528 121.223 0.028 0.000 2.109 106 L HA -0.007 4.346 4.340 0.021 0.000 0.207 106 L C 2.369 179.268 176.870 0.048 0.000 1.086 106 L CA 1.806 56.681 54.840 0.058 0.000 0.760 106 L CB -0.882 41.224 42.059 0.078 0.000 0.910 106 L HN 0.115 8.345 8.230 -0.000 0.000 0.437 107 G N -0.635 108.203 108.800 0.064 0.000 2.442 107 G HA2 -0.308 3.665 3.960 0.021 0.000 0.219 107 G HA3 -0.308 3.665 3.960 0.021 0.000 0.219 107 G C 1.401 176.352 174.900 0.085 0.000 1.141 107 G CA 0.925 46.073 45.100 0.080 0.000 0.763 107 G HN 0.443 8.733 8.290 -0.000 0.000 0.554 108 N N -0.126 118.622 118.700 0.079 0.000 2.376 108 N HA -0.008 4.745 4.740 0.021 0.000 0.177 108 N C 2.263 177.832 175.510 0.099 0.000 1.024 108 N CA 0.460 53.568 53.050 0.096 0.000 0.893 108 N CB -0.052 38.489 38.487 0.090 0.000 0.980 108 N HN 0.183 8.563 8.380 -0.000 0.000 0.439 109 V N 1.104 121.079 119.914 0.102 0.000 2.427 109 V HA -0.130 4.003 4.120 0.021 0.000 0.248 109 V C 2.239 178.340 176.094 0.012 0.000 1.051 109 V CA 0.907 63.250 62.300 0.072 0.000 1.048 109 V CB -0.382 31.494 31.823 0.089 0.000 0.666 109 V HN 0.189 8.379 8.190 -0.000 0.000 0.456 110 L N -0.087 121.133 121.223 -0.004 0.000 2.093 110 L HA -0.078 4.275 4.340 0.021 0.000 0.208 110 L C 2.322 179.166 176.870 -0.042 0.000 1.085 110 L CA 1.713 56.523 54.840 -0.050 0.000 0.755 110 L CB -0.429 41.572 42.059 -0.097 0.000 0.904 110 L HN 0.130 8.360 8.230 -0.000 0.000 0.435 111 V N -1.166 118.768 119.914 0.033 0.000 2.287 111 V HA -0.382 3.751 4.120 0.021 0.000 0.248 111 V C 2.635 178.675 176.094 -0.089 0.000 1.053 111 V CA 2.024 64.354 62.300 0.050 0.000 1.027 111 V CB -1.083 30.865 31.823 0.208 0.000 0.646 111 V HN 0.622 8.812 8.190 -0.000 0.000 0.447 112 C N -0.564 118.720 119.300 -0.028 0.000 2.413 112 C HA -0.114 4.359 4.460 0.021 0.000 0.277 112 C C 2.769 177.713 174.990 -0.077 0.000 1.265 112 C CA 1.007 59.998 59.018 -0.045 0.000 1.752 112 C CB -0.887 26.843 27.740 -0.018 0.000 1.998 112 C HN 0.462 8.692 8.230 -0.000 0.000 0.489 113 V N 0.497 120.364 119.914 -0.077 0.000 2.488 113 V HA -0.123 4.010 4.120 0.021 0.000 0.246 113 V C 2.237 178.268 176.094 -0.105 0.000 1.046 113 V CA 1.509 63.793 62.300 -0.027 0.000 1.053 113 V CB -0.482 31.313 31.823 -0.046 0.000 0.679 113 V HN 0.540 8.730 8.190 -0.000 0.000 0.458 114 L N 0.241 121.304 121.223 -0.265 0.000 2.093 114 L HA -0.114 4.238 4.340 0.021 0.000 0.208 114 L C 2.733 179.316 176.870 -0.478 0.000 1.085 114 L CA 1.411 56.060 54.840 -0.318 0.000 0.755 114 L CB -0.796 41.012 42.059 -0.418 0.000 0.904 114 L HN 0.343 8.573 8.230 -0.000 0.000 0.435 115 A N -0.753 121.585 122.820 -0.802 0.000 1.908 115 A HA -0.296 4.037 4.320 0.021 0.000 0.218 115 A C 2.274 179.816 177.584 -0.070 0.000 1.181 115 A CA 1.882 53.645 52.037 -0.456 0.000 0.627 115 A CB -0.998 17.872 19.000 -0.216 0.000 0.818 115 A HN 0.549 8.699 8.150 -0.000 0.000 0.445 116 H N -1.715 117.271 119.070 -0.140 0.000 2.267 116 H HA -0.244 4.323 4.556 0.020 0.000 0.297 116 H C 2.166 177.411 175.328 -0.138 0.000 1.080 116 H CA 2.280 58.269 56.048 -0.099 0.000 1.278 116 H CB -0.237 29.475 29.762 -0.082 0.000 1.365 116 H HN 0.667 8.947 8.280 -0.000 0.000 0.489 117 H N -1.145 117.647 119.070 -0.462 0.000 2.353 117 H HA -0.161 4.407 4.556 0.020 0.000 0.298 117 H C 1.703 176.648 175.328 -0.638 0.000 1.103 117 H CA 2.533 58.209 56.048 -0.620 0.000 1.293 117 H CB -0.009 29.320 29.762 -0.721 0.000 1.372 117 H HN 0.289 8.569 8.280 -0.000 0.000 0.501 118 F N -1.347 118.593 119.950 -0.018 0.000 2.622 118 F HA 0.224 4.762 4.527 0.019 0.000 0.288 118 F C 1.909 177.720 175.800 0.019 0.000 1.120 118 F CA 0.792 58.804 58.000 0.020 0.000 1.423 118 F CB 0.139 39.187 39.000 0.079 0.000 1.127 118 F HN 0.384 8.684 8.300 -0.000 0.000 0.588 119 G N 0.794 109.689 108.800 0.159 0.000 2.527 119 G HA2 -0.327 3.646 3.960 0.021 0.000 0.268 119 G HA3 -0.327 3.646 3.960 0.021 0.000 0.268 119 G C 1.072 176.084 174.900 0.186 0.000 1.175 119 G CA 0.214 45.381 45.100 0.110 0.000 0.962 119 G HN 0.034 8.324 8.290 -0.000 0.000 0.560 120 K N 1.105 121.584 120.400 0.132 0.000 2.360 120 K HA -0.036 4.297 4.320 0.021 0.000 0.201 120 K C 2.222 178.900 176.600 0.131 0.000 1.046 120 K CA 1.568 57.925 56.287 0.115 0.000 0.940 120 K CB -0.304 32.240 32.500 0.073 0.000 0.748 120 K HN 0.685 8.935 8.250 -0.000 0.000 0.465 121 E N -0.728 119.573 120.200 0.169 0.000 2.347 121 E HA -0.089 4.273 4.350 0.021 0.000 0.196 121 E C -0.273 176.429 176.600 0.169 0.000 1.008 121 E CA -0.008 56.483 56.400 0.151 0.000 0.852 121 E CB 0.054 29.863 29.700 0.182 0.000 0.783 121 E HN 0.074 8.434 8.360 -0.000 0.000 0.505 122 F N 2.403 122.397 119.950 0.074 0.000 2.541 122 F HA 0.093 4.630 4.527 0.018 0.000 0.351 122 F C 0.298 176.130 175.800 0.053 0.000 1.209 122 F CA -0.516 57.514 58.000 0.051 0.000 1.277 122 F CB -0.185 38.878 39.000 0.105 0.000 1.632 122 F HN -0.227 8.073 8.300 -0.000 0.000 0.619 123 T N 2.354 116.825 114.554 -0.138 0.000 2.788 123 T HA 0.255 4.618 4.350 0.021 0.000 0.287 123 T C -1.652 172.943 174.700 -0.175 0.000 1.007 123 T CA -1.531 60.513 62.100 -0.094 0.000 1.005 123 T CB 1.023 69.853 68.868 -0.063 0.000 1.012 123 T HN 0.196 8.436 8.240 -0.000 0.000 0.530 124 P HA -0.027 4.393 4.420 -0.000 0.000 0.216 124 P C -1.507 175.733 177.300 -0.100 0.000 1.150 124 P CA 1.233 64.288 63.100 -0.076 0.000 0.843 124 P CB -1.104 30.582 31.700 -0.023 0.000 0.787 125 P HA -0.014 4.406 4.420 -0.000 0.000 0.224 125 P C 1.414 178.643 177.300 -0.119 0.000 1.157 125 P CA 0.730 63.780 63.100 -0.083 0.000 0.799 125 P CB -0.243 31.422 31.700 -0.059 0.000 0.809 126 V N -0.048 119.750 119.914 -0.194 0.000 2.591 126 V HA -0.189 3.944 4.120 0.021 0.000 0.249 126 V C 2.690 178.558 176.094 -0.378 0.000 1.053 126 V CA 1.501 63.666 62.300 -0.224 0.000 1.068 126 V CB -1.051 30.620 31.823 -0.253 0.000 0.689 126 V HN 0.163 8.353 8.190 -0.000 0.000 0.462 127 Q N 0.518 119.953 119.800 -0.607 0.000 2.050 127 Q HA -0.214 4.138 4.340 0.021 0.000 0.202 127 Q C 2.273 178.240 176.000 -0.055 0.000 0.980 127 Q CA 2.074 57.614 55.803 -0.439 0.000 0.840 127 Q CB -0.292 28.322 28.738 -0.206 0.000 0.898 127 Q HN 0.595 8.865 8.270 -0.000 0.000 0.424 128 A N 0.628 123.414 122.820 -0.056 0.000 1.978 128 A HA -0.141 4.191 4.320 0.021 0.000 0.220 128 A C 2.199 179.785 177.584 0.002 0.000 1.170 128 A CA 1.709 53.743 52.037 -0.005 0.000 0.636 128 A CB -0.808 18.180 19.000 -0.021 0.000 0.810 128 A HN 0.578 8.728 8.150 -0.000 0.000 0.448 129 A N -1.672 121.137 122.820 -0.018 0.000 1.872 129 A HA -0.011 4.322 4.320 0.021 0.000 0.214 129 A C 2.059 179.612 177.584 -0.052 0.000 1.187 129 A CA 1.371 53.372 52.037 -0.060 0.000 0.614 129 A CB -0.709 18.234 19.000 -0.095 0.000 0.826 129 A HN 0.551 8.701 8.150 -0.000 0.000 0.442 130 Y N 0.220 120.540 120.300 0.033 0.000 2.439 130 Y HA -0.126 4.435 4.550 0.019 0.000 0.292 130 Y C 2.746 178.721 175.900 0.125 0.000 1.130 130 Y CA 1.385 59.564 58.100 0.131 0.000 1.254 130 Y CB 0.115 38.744 38.460 0.281 0.000 1.000 130 Y HN 0.325 8.605 8.280 -0.000 0.000 0.554 131 Q N 0.369 120.293 119.800 0.206 0.000 2.167 131 Q HA -0.159 4.194 4.340 0.021 0.000 0.202 131 Q C 1.866 177.922 176.000 0.094 0.000 0.970 131 Q CA 1.182 57.077 55.803 0.153 0.000 0.855 131 Q CB -0.119 28.686 28.738 0.112 0.000 0.911 131 Q HN 0.525 8.795 8.270 -0.000 0.000 0.438 132 K N 0.016 120.446 120.400 0.051 0.000 2.103 132 K HA -0.032 4.301 4.320 0.021 0.000 0.204 132 K C 2.202 178.798 176.600 -0.007 0.000 1.052 132 K CA 0.811 57.105 56.287 0.013 0.000 0.945 132 K CB 0.040 32.532 32.500 -0.015 0.000 0.722 132 K HN -0.010 8.240 8.250 -0.000 0.000 0.443 133 V N 1.738 121.635 119.914 -0.028 0.000 2.307 133 V HA -0.208 3.925 4.120 0.021 0.000 0.245 133 V C 2.440 178.550 176.094 0.028 0.000 1.045 133 V CA 1.888 64.150 62.300 -0.064 0.000 1.024 133 V CB -0.423 31.305 31.823 -0.158 0.000 0.651 133 V HN 0.217 8.407 8.190 -0.000 0.000 0.449 134 V N -1.062 118.947 119.914 0.159 0.000 2.667 134 V HA -0.027 4.106 4.120 0.021 0.000 0.252 134 V C 2.442 178.587 176.094 0.085 0.000 1.065 134 V CA 1.585 64.006 62.300 0.202 0.000 1.083 134 V CB -1.186 30.792 31.823 0.258 0.000 0.692 134 V HN 0.364 8.554 8.190 -0.000 0.000 0.468 135 A N 1.582 124.436 122.820 0.057 0.000 1.908 135 A HA 0.013 4.346 4.320 0.021 0.000 0.218 135 A C 2.381 179.957 177.584 -0.013 0.000 1.181 135 A CA 2.097 54.149 52.037 0.025 0.000 0.627 135 A CB -1.475 17.541 19.000 0.026 0.000 0.818 135 A HN 0.702 8.852 8.150 -0.000 0.000 0.445 136 G N -0.924 107.856 108.800 -0.033 0.000 2.408 136 G HA2 -0.035 3.938 3.960 0.021 0.000 0.217 136 G HA3 -0.035 3.938 3.960 0.021 0.000 0.217 136 G C 1.450 176.282 174.900 -0.114 0.000 1.150 136 G CA 1.130 46.193 45.100 -0.061 0.000 0.776 136 G HN 0.321 8.611 8.290 -0.000 0.000 0.542 137 V N 1.283 121.097 119.914 -0.166 0.000 2.548 137 V HA -0.023 4.109 4.120 0.021 0.000 0.249 137 V C 3.219 179.091 176.094 -0.370 0.000 1.055 137 V CA 1.740 63.818 62.300 -0.371 0.000 1.065 137 V CB -0.407 31.184 31.823 -0.388 0.000 0.681 137 V HN 0.454 8.644 8.190 -0.000 0.000 0.462 138 A N 0.502 123.222 122.820 -0.168 0.000 1.898 138 A HA -0.173 4.160 4.320 0.021 0.000 0.216 138 A C 2.097 179.654 177.584 -0.045 0.000 1.181 138 A CA 1.719 53.709 52.037 -0.079 0.000 0.620 138 A CB -0.535 18.490 19.000 0.041 0.000 0.819 138 A HN 0.589 8.739 8.150 -0.000 0.000 0.442 139 N N 0.791 119.466 118.700 -0.042 0.000 2.058 139 N HA -0.147 4.606 4.740 0.021 0.000 0.191 139 N C 2.011 177.516 175.510 -0.008 0.000 1.037 139 N CA 1.638 54.685 53.050 -0.006 0.000 0.848 139 N CB -0.752 37.729 38.487 -0.011 0.000 1.021 139 N HN 0.433 8.813 8.380 -0.000 0.000 0.422 140 A N 1.416 124.188 122.820 -0.079 0.000 1.940 140 A HA -0.143 4.190 4.320 0.021 0.000 0.221 140 A C 2.296 179.863 177.584 -0.027 0.000 1.190 140 A CA 1.378 53.375 52.037 -0.066 0.000 0.647 140 A CB -0.855 18.090 19.000 -0.090 0.000 0.821 140 A HN 0.268 8.418 8.150 -0.000 0.000 0.457 141 L N -1.669 119.425 121.223 -0.214 0.000 2.509 141 L HA 0.091 4.444 4.340 0.021 0.000 0.222 141 L C 2.533 179.437 176.870 0.056 0.000 1.123 141 L CA 0.558 55.237 54.840 -0.268 0.000 0.856 141 L CB -0.035 41.472 42.059 -0.919 0.000 0.985 141 L HN 0.420 8.650 8.230 -0.000 0.000 0.456 142 A N -1.920 120.981 122.820 0.135 0.000 2.220 142 A HA -0.091 4.242 4.320 0.021 0.000 0.211 142 A C 2.044 179.827 177.584 0.332 0.000 1.176 142 A CA 0.117 52.260 52.037 0.177 0.000 0.834 142 A CB -0.606 18.424 19.000 0.050 0.000 0.868 142 A HN 0.421 8.571 8.150 -0.000 0.000 0.488 143 H N 0.716 119.887 119.070 0.168 0.000 2.353 143 H HA -0.058 4.511 4.556 0.021 0.000 0.298 143 H C 0.657 176.065 175.328 0.133 0.000 1.103 143 H CA 1.532 57.651 56.048 0.117 0.000 1.293 143 H CB 0.182 29.986 29.762 0.070 0.000 1.372 143 H HN 0.293 8.573 8.280 -0.000 0.000 0.501 144 K N 0.515 120.973 120.400 0.095 0.000 2.437 144 K HA 0.035 4.367 4.320 0.021 0.000 0.205 144 K C -0.607 175.951 176.600 -0.071 0.000 1.026 144 K CA -0.275 55.944 56.287 -0.114 0.000 1.153 144 K CB 0.211 32.639 32.500 -0.119 0.000 0.863 144 K HN 0.180 8.430 8.250 -0.000 0.000 0.502 145 Y N 2.015 122.327 120.300 0.020 0.000 2.426 145 Y HA -0.015 4.549 4.550 0.023 0.000 0.344 145 Y C 1.148 177.171 175.900 0.206 0.000 1.256 145 Y CA 0.435 58.618 58.100 0.138 0.000 1.451 145 Y CB 0.447 38.995 38.460 0.148 0.000 1.342 145 Y HN 0.316 8.596 8.280 -0.000 0.000 0.600 146 H N 0.000 119.156 119.070 0.144 0.000 2.539 146 H HA 0.000 4.569 4.556 0.021 0.000 0.296 146 H CA 0.000 56.097 56.048 0.082 0.000 1.023 146 H CB 0.000 29.775 29.762 0.021 0.000 1.292 146 H HN 0.000 8.280 8.280 -0.000 0.000 0.496